USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=10 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+ -118:sc= 0.135 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -1.25 X(o=-1.3,f=-0.8) 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 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0212 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 177:sc= 0 (180deg=-0.00386) USER MOD Single : A 32 THR OG1 : rot 180:sc= -1.84! USER MOD Single : A 33 ASN :FLIP amide:sc= 0 F(o=-0.55,f=0) USER MOD Single : A 37 THR OG1 : rot 86:sc= 0.516 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.659 -24.270 -19.214 1.00 0.00 N ATOM 2 CA GLU A 1 1.625 -24.182 -18.145 1.00 0.00 C ATOM 3 C GLU A 1 0.262 -23.893 -18.777 1.00 0.00 C ATOM 4 O GLU A 1 0.131 -23.812 -19.981 1.00 0.00 O ATOM 5 CB GLU A 1 1.991 -23.057 -17.174 1.00 0.00 C ATOM 6 CG GLU A 1 2.911 -23.608 -16.082 1.00 0.00 C ATOM 7 CD GLU A 1 3.146 -22.531 -15.022 1.00 0.00 C ATOM 8 OE1 GLU A 1 3.738 -21.518 -15.357 1.00 0.00 O ATOM 9 OE2 GLU A 1 2.729 -22.737 -13.895 1.00 0.00 O ATOM 0 H1 GLU A 1 3.075 -25.223 -19.217 1.00 0.00 H new ATOM 0 H2 GLU A 1 2.220 -24.081 -20.138 1.00 0.00 H new ATOM 0 H3 GLU A 1 3.405 -23.567 -19.035 1.00 0.00 H new ATOM 0 HA GLU A 1 1.579 -25.127 -17.603 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.487 -22.247 -17.709 1.00 0.00 H new ATOM 0 HB3 GLU A 1 1.089 -22.639 -16.728 1.00 0.00 H new ATOM 0 HG2 GLU A 1 2.463 -24.491 -15.626 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.861 -23.920 -16.515 1.00 0.00 H new ATOM 18 N ASP A 2 -0.758 -23.738 -17.975 1.00 0.00 N ATOM 19 CA ASP A 2 -2.110 -23.456 -18.538 1.00 0.00 C ATOM 20 C ASP A 2 -2.534 -22.032 -18.168 1.00 0.00 C ATOM 21 O ASP A 2 -2.190 -21.079 -18.838 1.00 0.00 O ATOM 22 CB ASP A 2 -3.126 -24.459 -17.979 1.00 0.00 C ATOM 23 CG ASP A 2 -2.654 -24.976 -16.616 1.00 0.00 C ATOM 24 OD1 ASP A 2 -2.309 -24.157 -15.781 1.00 0.00 O ATOM 25 OD2 ASP A 2 -2.643 -26.182 -16.434 1.00 0.00 O ATOM 0 H ASP A 2 -0.713 -23.794 -16.958 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.074 -23.552 -19.623 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.102 -23.984 -17.879 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.246 -25.292 -18.672 1.00 0.00 H new ATOM 30 N ASN A 3 -3.278 -21.875 -17.105 1.00 0.00 N ATOM 31 CA ASN A 3 -3.718 -20.510 -16.702 1.00 0.00 C ATOM 32 C ASN A 3 -3.485 -20.321 -15.201 1.00 0.00 C ATOM 33 O ASN A 3 -2.563 -20.872 -14.633 1.00 0.00 O ATOM 34 CB ASN A 3 -5.207 -20.344 -17.012 1.00 0.00 C ATOM 35 CG ASN A 3 -5.505 -18.877 -17.329 1.00 0.00 C ATOM 36 OD1 ASN A 3 -4.948 -18.317 -18.253 1.00 0.00 O ATOM 37 ND2 ASN A 3 -6.366 -18.226 -16.595 1.00 0.00 N ATOM 0 H ASN A 3 -3.599 -22.632 -16.501 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.146 -19.765 -17.255 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.485 -20.973 -17.858 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.805 -20.671 -16.161 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.571 -17.247 -16.797 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.833 -18.696 -15.820 1.00 0.00 H new ATOM 44 N CYS A 4 -4.313 -19.545 -14.555 1.00 0.00 N ATOM 45 CA CYS A 4 -4.136 -19.322 -13.092 1.00 0.00 C ATOM 46 C CYS A 4 -4.037 -20.673 -12.380 1.00 0.00 C ATOM 47 O CYS A 4 -4.006 -21.714 -13.006 1.00 0.00 O ATOM 48 CB CYS A 4 -5.335 -18.544 -12.546 1.00 0.00 C ATOM 49 SG CYS A 4 -6.845 -19.512 -12.790 1.00 0.00 S ATOM 0 H CYS A 4 -5.103 -19.057 -14.977 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.224 -18.751 -12.918 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.193 -18.333 -11.486 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.420 -17.583 -13.054 1.00 0.00 H new ATOM 54 N ILE A 5 -3.987 -20.667 -11.077 1.00 0.00 N ATOM 55 CA ILE A 5 -3.890 -21.953 -10.332 1.00 0.00 C ATOM 56 C ILE A 5 -5.293 -22.525 -10.109 1.00 0.00 C ATOM 57 O ILE A 5 -5.721 -22.727 -8.990 1.00 0.00 O ATOM 58 CB ILE A 5 -3.217 -21.712 -8.982 1.00 0.00 C ATOM 59 CG1 ILE A 5 -1.746 -21.320 -9.180 1.00 0.00 C ATOM 60 CG2 ILE A 5 -3.292 -22.991 -8.145 1.00 0.00 C ATOM 61 CD1 ILE A 5 -1.148 -22.022 -10.405 1.00 0.00 C ATOM 0 H ILE A 5 -4.009 -19.829 -10.497 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.298 -22.662 -10.911 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.733 -20.900 -8.470 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.667 -20.240 -9.302 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.173 -21.583 -8.291 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.813 -22.823 -7.181 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.336 -23.263 -7.989 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -2.781 -23.799 -8.669 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -0.105 -21.726 -10.521 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -1.206 -23.102 -10.270 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.707 -21.738 -11.296 1.00 0.00 H new ATOM 73 N ALA A 6 -6.012 -22.789 -11.166 1.00 0.00 N ATOM 74 CA ALA A 6 -7.386 -23.347 -11.012 1.00 0.00 C ATOM 75 C ALA A 6 -7.313 -24.872 -10.901 1.00 0.00 C ATOM 76 O ALA A 6 -8.306 -25.560 -11.029 1.00 0.00 O ATOM 77 CB ALA A 6 -8.230 -22.966 -12.230 1.00 0.00 C ATOM 0 H ALA A 6 -5.708 -22.643 -12.129 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.842 -22.940 -10.109 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.235 -23.374 -12.118 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.286 -21.880 -12.309 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.772 -23.372 -13.132 1.00 0.00 H new ATOM 83 N GLU A 7 -6.147 -25.405 -10.663 1.00 0.00 N ATOM 84 CA GLU A 7 -6.015 -26.884 -10.545 1.00 0.00 C ATOM 85 C GLU A 7 -5.890 -27.274 -9.071 1.00 0.00 C ATOM 86 O GLU A 7 -5.469 -26.490 -8.245 1.00 0.00 O ATOM 87 CB GLU A 7 -4.767 -27.347 -11.297 1.00 0.00 C ATOM 88 CG GLU A 7 -5.112 -28.565 -12.157 1.00 0.00 C ATOM 89 CD GLU A 7 -4.480 -29.817 -11.545 1.00 0.00 C ATOM 90 OE1 GLU A 7 -4.574 -29.975 -10.339 1.00 0.00 O ATOM 91 OE2 GLU A 7 -3.914 -30.596 -12.293 1.00 0.00 O ATOM 0 H GLU A 7 -5.280 -24.881 -10.545 1.00 0.00 H new ATOM 0 HA GLU A 7 -6.898 -27.359 -10.973 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.388 -26.541 -11.925 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -3.976 -27.600 -10.590 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -6.194 -28.684 -12.220 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.747 -28.421 -13.174 1.00 0.00 H new ATOM 98 N ASP A 8 -6.254 -28.481 -8.736 1.00 0.00 N ATOM 99 CA ASP A 8 -6.155 -28.920 -7.318 1.00 0.00 C ATOM 100 C ASP A 8 -4.686 -28.929 -6.893 1.00 0.00 C ATOM 101 O ASP A 8 -3.855 -29.562 -7.514 1.00 0.00 O ATOM 102 CB ASP A 8 -6.736 -30.328 -7.176 1.00 0.00 C ATOM 103 CG ASP A 8 -6.299 -31.182 -8.368 1.00 0.00 C ATOM 104 OD1 ASP A 8 -5.110 -31.425 -8.494 1.00 0.00 O ATOM 105 OD2 ASP A 8 -7.161 -31.577 -9.137 1.00 0.00 O ATOM 0 H ASP A 8 -6.615 -29.181 -9.384 1.00 0.00 H new ATOM 0 HA ASP A 8 -6.715 -28.233 -6.684 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.395 -30.782 -6.245 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -7.824 -30.281 -7.128 1.00 0.00 H new ATOM 110 N TYR A 9 -4.358 -28.229 -5.842 1.00 0.00 N ATOM 111 CA TYR A 9 -2.942 -28.198 -5.379 1.00 0.00 C ATOM 112 C TYR A 9 -2.059 -27.580 -6.464 1.00 0.00 C ATOM 113 O TYR A 9 -0.867 -27.809 -6.515 1.00 0.00 O ATOM 114 CB TYR A 9 -2.467 -29.624 -5.087 1.00 0.00 C ATOM 115 CG TYR A 9 -3.251 -30.190 -3.903 1.00 0.00 C ATOM 116 CD1 TYR A 9 -4.605 -30.424 -4.010 1.00 0.00 C ATOM 117 CD2 TYR A 9 -2.614 -30.475 -2.713 1.00 0.00 C ATOM 118 CE1 TYR A 9 -5.314 -30.935 -2.944 1.00 0.00 C ATOM 119 CE2 TYR A 9 -3.323 -30.986 -1.645 1.00 0.00 C ATOM 120 CZ TYR A 9 -4.678 -31.221 -1.753 1.00 0.00 C ATOM 121 OH TYR A 9 -5.388 -31.730 -0.684 1.00 0.00 O ATOM 0 H TYR A 9 -5.009 -27.677 -5.284 1.00 0.00 H new ATOM 0 HA TYR A 9 -2.873 -27.598 -4.471 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -2.610 -30.253 -5.966 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -1.400 -29.625 -4.864 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -5.115 -30.205 -4.937 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.553 -30.297 -2.617 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -6.375 -31.113 -3.042 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.813 -31.203 -0.718 1.00 0.00 H new ATOM 0 HH TYR A 9 -4.782 -31.873 0.073 1.00 0.00 H new ATOM 131 N GLY A 10 -2.633 -26.798 -7.338 1.00 0.00 N ATOM 132 CA GLY A 10 -1.821 -26.168 -8.416 1.00 0.00 C ATOM 133 C GLY A 10 -0.578 -25.517 -7.803 1.00 0.00 C ATOM 134 O GLY A 10 -0.659 -24.500 -7.144 1.00 0.00 O ATOM 0 H GLY A 10 -3.627 -26.569 -7.352 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.527 -26.918 -9.150 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.414 -25.421 -8.943 1.00 0.00 H new ATOM 138 N LYS A 11 0.570 -26.098 -8.017 1.00 0.00 N ATOM 139 CA LYS A 11 1.821 -25.519 -7.450 1.00 0.00 C ATOM 140 C LYS A 11 1.828 -24.003 -7.662 1.00 0.00 C ATOM 141 O LYS A 11 1.896 -23.527 -8.777 1.00 0.00 O ATOM 142 CB LYS A 11 3.028 -26.134 -8.161 1.00 0.00 C ATOM 143 CG LYS A 11 3.648 -27.220 -7.278 1.00 0.00 C ATOM 144 CD LYS A 11 3.091 -28.587 -7.683 1.00 0.00 C ATOM 145 CE LYS A 11 4.245 -29.573 -7.880 1.00 0.00 C ATOM 146 NZ LYS A 11 3.723 -30.967 -7.815 1.00 0.00 N ATOM 0 H LYS A 11 0.696 -26.951 -8.562 1.00 0.00 H new ATOM 0 HA LYS A 11 1.871 -25.736 -6.383 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.722 -26.560 -9.117 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.767 -25.362 -8.378 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.733 -27.212 -7.382 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.427 -27.021 -6.229 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.411 -28.956 -6.915 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.514 -28.498 -8.604 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.727 -29.398 -8.842 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.003 -29.421 -7.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.507 -31.638 -7.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.282 -31.130 -6.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.015 -31.108 -8.564 1.00 0.00 H new ATOM 160 N CYS A 12 1.759 -23.239 -6.604 1.00 0.00 N ATOM 161 CA CYS A 12 1.764 -21.758 -6.764 1.00 0.00 C ATOM 162 C CYS A 12 2.860 -21.152 -5.883 1.00 0.00 C ATOM 163 O CYS A 12 3.696 -21.846 -5.340 1.00 0.00 O ATOM 164 CB CYS A 12 0.367 -21.192 -6.407 1.00 0.00 C ATOM 165 SG CYS A 12 0.319 -20.446 -4.747 1.00 0.00 S ATOM 0 H CYS A 12 1.700 -23.575 -5.643 1.00 0.00 H new ATOM 0 HA CYS A 12 1.979 -21.494 -7.799 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.082 -20.443 -7.146 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.371 -21.992 -6.463 1.00 0.00 H new ATOM 170 N THR A 13 2.852 -19.861 -5.742 1.00 0.00 N ATOM 171 CA THR A 13 3.882 -19.190 -4.901 1.00 0.00 C ATOM 172 C THR A 13 3.205 -18.150 -4.007 1.00 0.00 C ATOM 173 O THR A 13 2.471 -17.301 -4.473 1.00 0.00 O ATOM 174 CB THR A 13 4.910 -18.500 -5.802 1.00 0.00 C ATOM 175 OG1 THR A 13 5.604 -19.480 -6.563 1.00 0.00 O ATOM 176 CG2 THR A 13 5.906 -17.723 -4.940 1.00 0.00 C ATOM 0 H THR A 13 2.173 -19.235 -6.175 1.00 0.00 H new ATOM 0 HA THR A 13 4.386 -19.931 -4.281 1.00 0.00 H new ATOM 0 HB THR A 13 4.399 -17.811 -6.475 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.261 -19.040 -7.141 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.637 -17.232 -5.582 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.374 -16.972 -4.356 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.418 -18.410 -4.266 1.00 0.00 H new ATOM 184 N TRP A 14 3.441 -18.208 -2.724 1.00 0.00 N ATOM 185 CA TRP A 14 2.808 -17.221 -1.805 1.00 0.00 C ATOM 186 C TRP A 14 2.984 -15.812 -2.374 1.00 0.00 C ATOM 187 O TRP A 14 4.017 -15.192 -2.218 1.00 0.00 O ATOM 188 CB TRP A 14 3.472 -17.304 -0.429 1.00 0.00 C ATOM 189 CG TRP A 14 2.417 -17.644 0.626 1.00 0.00 C ATOM 190 CD1 TRP A 14 1.837 -18.848 0.777 1.00 0.00 C ATOM 191 CD2 TRP A 14 1.937 -16.792 1.528 1.00 0.00 C ATOM 192 NE1 TRP A 14 1.000 -18.666 1.801 1.00 0.00 N ATOM 193 CE2 TRP A 14 0.999 -17.414 2.329 1.00 0.00 C ATOM 194 CE3 TRP A 14 2.247 -15.463 1.738 1.00 0.00 C ATOM 195 CZ2 TRP A 14 0.372 -16.709 3.336 1.00 0.00 C ATOM 196 CZ3 TRP A 14 1.621 -14.758 2.745 1.00 0.00 C ATOM 197 CH2 TRP A 14 0.684 -15.381 3.544 1.00 0.00 C ATOM 0 H TRP A 14 4.044 -18.896 -2.274 1.00 0.00 H new ATOM 0 HA TRP A 14 1.746 -17.444 -1.707 1.00 0.00 H new ATOM 0 HB2 TRP A 14 4.253 -18.064 -0.436 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.952 -16.356 -0.187 1.00 0.00 H new ATOM 0 HD1 TRP A 14 2.008 -19.748 0.206 1.00 0.00 H new ATOM 0 HE1 TRP A 14 0.405 -19.412 2.161 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.980 -14.975 1.113 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.362 -17.196 3.961 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 1.864 -13.718 2.908 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.195 -14.829 4.333 1.00 0.00 H new ATOM 208 N GLY A 15 1.981 -15.302 -3.034 1.00 0.00 N ATOM 209 CA GLY A 15 2.088 -13.934 -3.615 1.00 0.00 C ATOM 210 C GLY A 15 2.260 -14.040 -5.131 1.00 0.00 C ATOM 211 O GLY A 15 1.672 -13.293 -5.887 1.00 0.00 O ATOM 0 H GLY A 15 1.091 -15.774 -3.196 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.195 -13.355 -3.378 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.935 -13.406 -3.177 1.00 0.00 H new ATOM 215 N GLY A 16 3.064 -14.964 -5.581 1.00 0.00 N ATOM 216 CA GLY A 16 3.274 -15.119 -7.048 1.00 0.00 C ATOM 217 C GLY A 16 1.928 -15.365 -7.733 1.00 0.00 C ATOM 218 O GLY A 16 1.142 -14.458 -7.922 1.00 0.00 O ATOM 0 H GLY A 16 3.584 -15.618 -4.996 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.743 -14.224 -7.456 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.951 -15.951 -7.243 1.00 0.00 H new ATOM 222 N THR A 17 1.655 -16.586 -8.107 1.00 0.00 N ATOM 223 CA THR A 17 0.359 -16.886 -8.778 1.00 0.00 C ATOM 224 C THR A 17 -0.693 -17.244 -7.728 1.00 0.00 C ATOM 225 O THR A 17 -0.696 -18.328 -7.180 1.00 0.00 O ATOM 226 CB THR A 17 0.543 -18.066 -9.737 1.00 0.00 C ATOM 227 OG1 THR A 17 1.931 -18.301 -9.934 1.00 0.00 O ATOM 228 CG2 THR A 17 -0.117 -17.744 -11.078 1.00 0.00 C ATOM 0 H THR A 17 2.273 -17.387 -7.977 1.00 0.00 H new ATOM 0 HA THR A 17 0.030 -16.009 -9.336 1.00 0.00 H new ATOM 0 HB THR A 17 0.080 -18.956 -9.312 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.051 -19.057 -10.546 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.015 -18.584 -11.759 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.181 -17.564 -10.926 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.344 -16.854 -11.506 1.00 0.00 H new ATOM 236 N LYS A 18 -1.589 -16.339 -7.442 1.00 0.00 N ATOM 237 CA LYS A 18 -2.641 -16.625 -6.428 1.00 0.00 C ATOM 238 C LYS A 18 -3.735 -17.489 -7.072 1.00 0.00 C ATOM 239 O LYS A 18 -3.996 -17.395 -8.255 1.00 0.00 O ATOM 240 CB LYS A 18 -3.212 -15.287 -5.903 1.00 0.00 C ATOM 241 CG LYS A 18 -4.731 -15.198 -6.115 1.00 0.00 C ATOM 242 CD LYS A 18 -5.252 -13.877 -5.546 1.00 0.00 C ATOM 243 CE LYS A 18 -5.574 -12.920 -6.696 1.00 0.00 C ATOM 244 NZ LYS A 18 -5.171 -11.536 -6.318 1.00 0.00 N ATOM 0 H LYS A 18 -1.637 -15.413 -7.868 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.225 -17.174 -5.583 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.986 -15.186 -4.842 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.724 -14.457 -6.414 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.965 -15.265 -7.178 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.226 -16.037 -5.626 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.144 -14.054 -4.945 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.506 -13.433 -4.887 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.048 -13.230 -7.599 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.640 -12.951 -6.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.390 -10.885 -7.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.692 -11.243 -5.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.150 -11.513 -6.124 1.00 0.00 H new ATOM 258 N CYS A 19 -4.373 -18.329 -6.303 1.00 0.00 N ATOM 259 CA CYS A 19 -5.444 -19.193 -6.874 1.00 0.00 C ATOM 260 C CYS A 19 -6.474 -18.320 -7.592 1.00 0.00 C ATOM 261 O CYS A 19 -6.822 -17.249 -7.134 1.00 0.00 O ATOM 262 CB CYS A 19 -6.131 -19.971 -5.749 1.00 0.00 C ATOM 263 SG CYS A 19 -5.947 -21.746 -6.045 1.00 0.00 S ATOM 0 H CYS A 19 -4.199 -18.454 -5.306 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.003 -19.895 -7.582 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.693 -19.704 -4.787 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.187 -19.707 -5.702 1.00 0.00 H new ATOM 268 N CYS A 20 -6.966 -18.770 -8.714 1.00 0.00 N ATOM 269 CA CYS A 20 -7.974 -17.968 -9.465 1.00 0.00 C ATOM 270 C CYS A 20 -8.999 -17.386 -8.489 1.00 0.00 C ATOM 271 O CYS A 20 -8.896 -16.250 -8.071 1.00 0.00 O ATOM 272 CB CYS A 20 -8.688 -18.866 -10.479 1.00 0.00 C ATOM 273 SG CYS A 20 -8.322 -18.290 -12.156 1.00 0.00 S ATOM 0 H CYS A 20 -6.713 -19.660 -9.144 1.00 0.00 H new ATOM 0 HA CYS A 20 -7.471 -17.155 -9.989 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.363 -19.899 -10.359 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.764 -18.848 -10.303 1.00 0.00 H new ATOM 278 N ARG A 21 -9.986 -18.157 -8.126 1.00 0.00 N ATOM 279 CA ARG A 21 -11.018 -17.650 -7.177 1.00 0.00 C ATOM 280 C ARG A 21 -10.333 -16.889 -6.042 1.00 0.00 C ATOM 281 O ARG A 21 -10.398 -15.679 -5.963 1.00 0.00 O ATOM 282 CB ARG A 21 -11.819 -18.820 -6.591 1.00 0.00 C ATOM 283 CG ARG A 21 -12.284 -19.766 -7.706 1.00 0.00 C ATOM 284 CD ARG A 21 -13.104 -18.992 -8.743 1.00 0.00 C ATOM 285 NE ARG A 21 -14.556 -19.198 -8.480 1.00 0.00 N ATOM 286 CZ ARG A 21 -15.358 -18.172 -8.418 1.00 0.00 C ATOM 287 NH1 ARG A 21 -15.254 -17.207 -9.290 1.00 0.00 N ATOM 288 NH2 ARG A 21 -16.266 -18.110 -7.481 1.00 0.00 N ATOM 0 H ARG A 21 -10.123 -19.116 -8.445 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.697 -16.986 -7.713 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -11.205 -19.366 -5.875 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -12.682 -18.440 -6.045 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -11.421 -20.229 -8.185 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -12.884 -20.572 -7.284 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -12.862 -17.930 -8.696 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -12.853 -19.332 -9.748 1.00 0.00 H new ATOM 0 HE ARG A 21 -14.922 -20.141 -8.349 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -14.545 -17.255 -10.021 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -15.882 -16.405 -9.240 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -16.347 -18.864 -6.799 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -16.894 -17.308 -7.432 1.00 0.00 H new ATOM 302 N GLY A 22 -9.678 -17.591 -5.162 1.00 0.00 N ATOM 303 CA GLY A 22 -8.988 -16.914 -4.029 1.00 0.00 C ATOM 304 C GLY A 22 -8.769 -17.918 -2.896 1.00 0.00 C ATOM 305 O GLY A 22 -9.521 -17.966 -1.943 1.00 0.00 O ATOM 0 H GLY A 22 -9.590 -18.607 -5.178 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.032 -16.509 -4.361 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.585 -16.074 -3.675 1.00 0.00 H new ATOM 309 N ARG A 23 -7.744 -18.721 -2.990 1.00 0.00 N ATOM 310 CA ARG A 23 -7.481 -19.718 -1.917 1.00 0.00 C ATOM 311 C ARG A 23 -6.005 -19.660 -1.512 1.00 0.00 C ATOM 312 O ARG A 23 -5.157 -19.330 -2.317 1.00 0.00 O ATOM 313 CB ARG A 23 -7.812 -21.120 -2.432 1.00 0.00 C ATOM 314 CG ARG A 23 -9.205 -21.116 -3.063 1.00 0.00 C ATOM 315 CD ARG A 23 -9.590 -22.544 -3.454 1.00 0.00 C ATOM 316 NE ARG A 23 -10.793 -22.510 -4.334 1.00 0.00 N ATOM 317 CZ ARG A 23 -11.644 -23.499 -4.313 1.00 0.00 C ATOM 318 NH1 ARG A 23 -12.368 -23.715 -3.249 1.00 0.00 N ATOM 319 NH2 ARG A 23 -11.769 -24.273 -5.356 1.00 0.00 N ATOM 0 H ARG A 23 -7.079 -18.729 -3.763 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.103 -19.490 -1.052 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.070 -21.434 -3.166 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.774 -21.838 -1.613 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.933 -20.711 -2.361 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.216 -20.471 -3.942 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.761 -23.027 -3.971 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.796 -23.134 -2.561 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.951 -21.714 -4.952 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.269 -23.111 -2.433 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.033 -24.488 -3.233 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.202 -24.105 -6.187 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.434 -25.046 -5.340 1.00 0.00 H new ATOM 333 N PRO A 24 -5.745 -19.982 -0.271 1.00 0.00 N ATOM 334 CA PRO A 24 -4.374 -19.974 0.270 1.00 0.00 C ATOM 335 C PRO A 24 -3.491 -20.954 -0.510 1.00 0.00 C ATOM 336 O PRO A 24 -3.955 -21.674 -1.371 1.00 0.00 O ATOM 337 CB PRO A 24 -4.524 -20.421 1.731 1.00 0.00 C ATOM 338 CG PRO A 24 -6.034 -20.666 1.996 1.00 0.00 C ATOM 339 CD PRO A 24 -6.791 -20.380 0.690 1.00 0.00 C ATOM 0 HA PRO A 24 -3.902 -18.995 0.191 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -3.951 -21.330 1.914 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.136 -19.658 2.406 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -6.204 -21.693 2.319 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.392 -20.017 2.795 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.331 -21.261 0.344 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.527 -19.587 0.825 1.00 0.00 H new ATOM 347 N CYS A 25 -2.221 -20.985 -0.212 1.00 0.00 N ATOM 348 CA CYS A 25 -1.305 -21.915 -0.931 1.00 0.00 C ATOM 349 C CYS A 25 -0.403 -22.622 0.082 1.00 0.00 C ATOM 350 O CYS A 25 0.752 -22.278 0.244 1.00 0.00 O ATOM 351 CB CYS A 25 -0.441 -21.119 -1.910 1.00 0.00 C ATOM 352 SG CYS A 25 -0.604 -21.810 -3.578 1.00 0.00 S ATOM 0 H CYS A 25 -1.777 -20.405 0.500 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.890 -22.654 -1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.745 -20.072 -1.909 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.602 -21.148 -1.595 1.00 0.00 H new ATOM 357 N ARG A 26 -0.917 -23.605 0.766 1.00 0.00 N ATOM 358 CA ARG A 26 -0.087 -24.330 1.767 1.00 0.00 C ATOM 359 C ARG A 26 0.727 -25.420 1.065 1.00 0.00 C ATOM 360 O ARG A 26 0.353 -25.908 0.017 1.00 0.00 O ATOM 361 CB ARG A 26 -0.998 -24.970 2.816 1.00 0.00 C ATOM 362 CG ARG A 26 -0.346 -24.856 4.196 1.00 0.00 C ATOM 363 CD ARG A 26 -0.482 -26.189 4.934 1.00 0.00 C ATOM 364 NE ARG A 26 0.729 -27.019 4.685 1.00 0.00 N ATOM 365 CZ ARG A 26 1.158 -27.839 5.606 1.00 0.00 C ATOM 366 NH1 ARG A 26 0.653 -29.037 5.700 1.00 0.00 N ATOM 367 NH2 ARG A 26 2.092 -27.457 6.434 1.00 0.00 N ATOM 0 H ARG A 26 -1.877 -23.938 0.675 1.00 0.00 H new ATOM 0 HA ARG A 26 0.591 -23.628 2.253 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.970 -24.476 2.819 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.174 -26.017 2.570 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.706 -24.591 4.092 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.820 -24.060 4.770 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.603 -26.014 6.003 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.374 -26.716 4.594 1.00 0.00 H new ATOM 0 HE ARG A 26 1.223 -26.947 3.796 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.078 -29.335 5.054 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.989 -29.677 6.420 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.486 -26.519 6.361 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.428 -28.097 7.154 1.00 0.00 H new ATOM 381 N CYS A 27 1.836 -25.804 1.635 1.00 0.00 N ATOM 382 CA CYS A 27 2.671 -26.862 0.999 1.00 0.00 C ATOM 383 C CYS A 27 2.088 -28.235 1.340 1.00 0.00 C ATOM 384 O CYS A 27 1.318 -28.376 2.270 1.00 0.00 O ATOM 385 CB CYS A 27 4.107 -26.769 1.526 1.00 0.00 C ATOM 386 SG CYS A 27 4.995 -25.456 0.648 1.00 0.00 S ATOM 0 H CYS A 27 2.200 -25.432 2.512 1.00 0.00 H new ATOM 0 HA CYS A 27 2.676 -26.724 -0.082 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.099 -26.563 2.596 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.618 -27.722 1.388 1.00 0.00 H new ATOM 391 N SER A 28 2.442 -29.248 0.599 1.00 0.00 N ATOM 392 CA SER A 28 1.901 -30.606 0.890 1.00 0.00 C ATOM 393 C SER A 28 2.820 -31.324 1.881 1.00 0.00 C ATOM 394 O SER A 28 3.261 -32.430 1.644 1.00 0.00 O ATOM 395 CB SER A 28 1.820 -31.414 -0.407 1.00 0.00 C ATOM 396 OG SER A 28 0.458 -31.588 -0.771 1.00 0.00 O ATOM 0 H SER A 28 3.081 -29.195 -0.194 1.00 0.00 H new ATOM 0 HA SER A 28 0.905 -30.512 1.322 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.358 -30.899 -1.203 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.299 -32.384 -0.274 1.00 0.00 H new ATOM 0 HG SER A 28 0.405 -32.104 -1.603 1.00 0.00 H new ATOM 402 N MET A 29 3.112 -30.702 2.992 1.00 0.00 N ATOM 403 CA MET A 29 4.001 -31.349 3.998 1.00 0.00 C ATOM 404 C MET A 29 5.203 -31.977 3.290 1.00 0.00 C ATOM 405 O MET A 29 5.800 -32.917 3.776 1.00 0.00 O ATOM 406 CB MET A 29 3.223 -32.436 4.742 1.00 0.00 C ATOM 407 CG MET A 29 1.795 -31.954 5.002 1.00 0.00 C ATOM 408 SD MET A 29 0.633 -32.971 4.058 1.00 0.00 S ATOM 409 CE MET A 29 0.681 -34.426 5.132 1.00 0.00 C ATOM 0 H MET A 29 2.773 -29.774 3.246 1.00 0.00 H new ATOM 0 HA MET A 29 4.349 -30.600 4.709 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.207 -33.354 4.154 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.716 -32.670 5.685 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.567 -32.016 6.066 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.695 -30.907 4.715 1.00 0.00 H new ATOM 0 HE1 MET A 29 -0.018 -35.176 4.760 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.689 -34.841 5.138 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.401 -34.139 6.146 1.00 0.00 H new ATOM 419 N ILE A 30 5.566 -31.463 2.147 1.00 0.00 N ATOM 420 CA ILE A 30 6.729 -32.033 1.412 1.00 0.00 C ATOM 421 C ILE A 30 7.972 -31.187 1.695 1.00 0.00 C ATOM 422 O ILE A 30 9.079 -31.562 1.361 1.00 0.00 O ATOM 423 CB ILE A 30 6.438 -32.026 -0.090 1.00 0.00 C ATOM 424 CG1 ILE A 30 5.751 -30.713 -0.470 1.00 0.00 C ATOM 425 CG2 ILE A 30 5.518 -33.199 -0.435 1.00 0.00 C ATOM 426 CD1 ILE A 30 5.897 -30.480 -1.976 1.00 0.00 C ATOM 0 H ILE A 30 5.108 -30.674 1.691 1.00 0.00 H new ATOM 0 HA ILE A 30 6.902 -33.057 1.742 1.00 0.00 H new ATOM 0 HB ILE A 30 7.373 -32.121 -0.642 1.00 0.00 H new ATOM 0 HG12 ILE A 30 4.696 -30.749 -0.197 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.195 -29.885 0.082 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.310 -33.196 -1.505 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.005 -34.136 -0.163 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.583 -33.103 0.117 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.408 -29.545 -2.249 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.954 -30.425 -2.235 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.433 -31.304 -2.518 1.00 0.00 H new ATOM 438 N GLY A 31 7.798 -30.049 2.309 1.00 0.00 N ATOM 439 CA GLY A 31 8.970 -29.181 2.611 1.00 0.00 C ATOM 440 C GLY A 31 9.595 -28.696 1.303 1.00 0.00 C ATOM 441 O GLY A 31 10.765 -28.375 1.245 1.00 0.00 O ATOM 0 H GLY A 31 6.896 -29.683 2.614 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.659 -28.329 3.216 1.00 0.00 H new ATOM 0 HA3 GLY A 31 9.705 -29.735 3.195 1.00 0.00 H new ATOM 445 N THR A 32 8.824 -28.638 0.251 1.00 0.00 N ATOM 446 CA THR A 32 9.379 -28.173 -1.050 1.00 0.00 C ATOM 447 C THR A 32 8.248 -27.637 -1.931 1.00 0.00 C ATOM 448 O THR A 32 7.305 -28.336 -2.243 1.00 0.00 O ATOM 449 CB THR A 32 10.065 -29.341 -1.760 1.00 0.00 C ATOM 450 OG1 THR A 32 9.078 -30.217 -2.287 1.00 0.00 O ATOM 451 CG2 THR A 32 10.946 -30.102 -0.767 1.00 0.00 C ATOM 0 H THR A 32 7.836 -28.892 0.237 1.00 0.00 H new ATOM 0 HA THR A 32 10.104 -27.380 -0.868 1.00 0.00 H new ATOM 0 HB THR A 32 10.685 -28.959 -2.571 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.515 -30.966 -2.744 1.00 0.00 H new ATOM 0 HG21 THR A 32 11.433 -30.934 -1.276 1.00 0.00 H new ATOM 0 HG22 THR A 32 11.703 -29.430 -0.363 1.00 0.00 H new ATOM 0 HG23 THR A 32 10.330 -30.485 0.046 1.00 0.00 H new ATOM 459 N ASN A 33 8.337 -26.399 -2.335 1.00 0.00 N ATOM 460 CA ASN A 33 7.271 -25.813 -3.197 1.00 0.00 C ATOM 461 C ASN A 33 5.924 -25.885 -2.472 1.00 0.00 C ATOM 462 O ASN A 33 5.687 -26.761 -1.664 1.00 0.00 O ATOM 463 CB ASN A 33 7.187 -26.598 -4.507 1.00 0.00 C ATOM 464 CG ASN A 33 8.191 -26.024 -5.508 1.00 0.00 C ATOM 465 OD1 ASN A 33 9.405 -25.753 -5.115 1.00 0.00 O flip ATOM 466 ND2 ASN A 33 7.867 -25.819 -6.662 1.00 0.00 N flip ATOM 0 H ASN A 33 9.104 -25.767 -2.105 1.00 0.00 H new ATOM 0 HA ASN A 33 7.511 -24.771 -3.410 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.399 -27.652 -4.327 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.177 -26.541 -4.914 1.00 0.00 H new ATOM 0 HD21 ASN A 33 6.918 -26.030 -6.971 1.00 0.00 H new ATOM 0 HD22 ASN A 33 8.544 -25.436 -7.321 1.00 0.00 H new ATOM 473 N CYS A 34 5.041 -24.968 -2.757 1.00 0.00 N ATOM 474 CA CYS A 34 3.709 -24.980 -2.088 1.00 0.00 C ATOM 475 C CYS A 34 2.612 -25.126 -3.146 1.00 0.00 C ATOM 476 O CYS A 34 2.788 -24.760 -4.292 1.00 0.00 O ATOM 477 CB CYS A 34 3.513 -23.671 -1.322 1.00 0.00 C ATOM 478 SG CYS A 34 3.637 -23.970 0.461 1.00 0.00 S ATOM 0 H CYS A 34 5.184 -24.210 -3.425 1.00 0.00 H new ATOM 0 HA CYS A 34 3.656 -25.817 -1.392 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.265 -22.944 -1.630 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.539 -23.243 -1.560 1.00 0.00 H new ATOM 483 N GLU A 35 1.481 -25.658 -2.771 1.00 0.00 N ATOM 484 CA GLU A 35 0.373 -25.830 -3.753 1.00 0.00 C ATOM 485 C GLU A 35 -0.885 -25.126 -3.241 1.00 0.00 C ATOM 486 O GLU A 35 -1.060 -24.933 -2.054 1.00 0.00 O ATOM 487 CB GLU A 35 0.080 -27.322 -3.928 1.00 0.00 C ATOM 488 CG GLU A 35 1.203 -27.973 -4.738 1.00 0.00 C ATOM 489 CD GLU A 35 2.131 -28.741 -3.794 1.00 0.00 C ATOM 490 OE1 GLU A 35 2.673 -28.121 -2.895 1.00 0.00 O ATOM 491 OE2 GLU A 35 2.282 -29.936 -3.987 1.00 0.00 O ATOM 0 H GLU A 35 1.276 -25.981 -1.826 1.00 0.00 H new ATOM 0 HA GLU A 35 0.667 -25.396 -4.709 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.005 -27.803 -2.954 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.875 -27.459 -4.436 1.00 0.00 H new ATOM 0 HG2 GLU A 35 0.784 -28.649 -5.483 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.765 -27.211 -5.278 1.00 0.00 H new ATOM 498 N CYS A 36 -1.764 -24.744 -4.126 1.00 0.00 N ATOM 499 CA CYS A 36 -3.010 -24.055 -3.688 1.00 0.00 C ATOM 500 C CYS A 36 -3.942 -25.071 -3.025 1.00 0.00 C ATOM 501 O CYS A 36 -4.540 -25.899 -3.683 1.00 0.00 O ATOM 502 CB CYS A 36 -3.711 -23.439 -4.902 1.00 0.00 C ATOM 503 SG CYS A 36 -5.120 -22.450 -4.342 1.00 0.00 S ATOM 0 H CYS A 36 -1.673 -24.879 -5.133 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.759 -23.267 -2.977 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.014 -22.815 -5.461 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.049 -24.224 -5.578 1.00 0.00 H new ATOM 508 N THR A 37 -4.072 -25.017 -1.728 1.00 0.00 N ATOM 509 CA THR A 37 -4.966 -25.984 -1.030 1.00 0.00 C ATOM 510 C THR A 37 -6.414 -25.479 -1.096 1.00 0.00 C ATOM 511 O THR A 37 -6.697 -24.376 -0.670 1.00 0.00 O ATOM 512 CB THR A 37 -4.546 -26.104 0.436 1.00 0.00 C ATOM 513 OG1 THR A 37 -3.441 -25.246 0.682 1.00 0.00 O ATOM 514 CG2 THR A 37 -4.152 -27.549 0.743 1.00 0.00 C ATOM 0 H THR A 37 -3.599 -24.347 -1.122 1.00 0.00 H new ATOM 0 HA THR A 37 -4.891 -26.958 -1.514 1.00 0.00 H new ATOM 0 HB THR A 37 -5.380 -25.816 1.076 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.766 -24.347 0.897 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.853 -27.631 1.788 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.002 -28.205 0.556 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.319 -27.843 0.104 1.00 0.00 H new ATOM 522 N PRO A 38 -7.290 -26.294 -1.628 1.00 0.00 N ATOM 523 CA PRO A 38 -8.713 -25.934 -1.753 1.00 0.00 C ATOM 524 C PRO A 38 -9.328 -25.725 -0.365 1.00 0.00 C ATOM 525 O PRO A 38 -8.853 -26.254 0.621 1.00 0.00 O ATOM 526 CB PRO A 38 -9.364 -27.135 -2.450 1.00 0.00 C ATOM 527 CG PRO A 38 -8.259 -28.194 -2.696 1.00 0.00 C ATOM 528 CD PRO A 38 -6.940 -27.627 -2.151 1.00 0.00 C ATOM 0 HA PRO A 38 -8.859 -25.008 -2.310 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.160 -27.550 -1.832 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -9.818 -26.830 -3.393 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -8.508 -29.130 -2.196 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -8.170 -28.414 -3.760 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -6.530 -28.264 -1.367 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -6.185 -27.559 -2.934 1.00 0.00 H new ATOM 536 N ARG A 39 -10.381 -24.960 -0.282 1.00 0.00 N ATOM 537 CA ARG A 39 -11.023 -24.720 1.041 1.00 0.00 C ATOM 538 C ARG A 39 -11.475 -26.057 1.631 1.00 0.00 C ATOM 539 O ARG A 39 -12.588 -26.496 1.417 1.00 0.00 O ATOM 540 CB ARG A 39 -12.239 -23.809 0.860 1.00 0.00 C ATOM 541 CG ARG A 39 -11.856 -22.368 1.208 1.00 0.00 C ATOM 542 CD ARG A 39 -12.578 -21.405 0.261 1.00 0.00 C ATOM 543 NE ARG A 39 -14.050 -21.609 0.373 1.00 0.00 N ATOM 544 CZ ARG A 39 -14.868 -20.644 0.051 1.00 0.00 C ATOM 545 NH1 ARG A 39 -15.062 -20.343 -1.204 1.00 0.00 N ATOM 546 NH2 ARG A 39 -15.492 -19.979 0.986 1.00 0.00 N ATOM 0 H ARG A 39 -10.824 -24.491 -1.072 1.00 0.00 H new ATOM 0 HA ARG A 39 -10.309 -24.244 1.713 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -12.597 -23.863 -0.168 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -13.056 -24.144 1.500 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -12.125 -22.148 2.241 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -10.777 -22.237 1.124 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -12.323 -20.375 0.509 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -12.253 -21.576 -0.765 1.00 0.00 H new ATOM 0 HE ARG A 39 -14.418 -22.502 0.701 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -14.574 -20.862 -1.934 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -15.701 -19.589 -1.455 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -15.340 -20.214 1.967 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -16.131 -19.225 0.735 1.00 0.00 H new ATOM 560 N LEU A 40 -10.622 -26.714 2.370 1.00 0.00 N ATOM 561 CA LEU A 40 -11.014 -28.022 2.967 1.00 0.00 C ATOM 562 C LEU A 40 -10.312 -28.211 4.313 1.00 0.00 C ATOM 563 O LEU A 40 -10.927 -28.141 5.360 1.00 0.00 O ATOM 564 CB LEU A 40 -10.615 -29.155 2.019 1.00 0.00 C ATOM 565 CG LEU A 40 -11.389 -30.423 2.385 1.00 0.00 C ATOM 566 CD1 LEU A 40 -12.743 -30.420 1.671 1.00 0.00 C ATOM 567 CD2 LEU A 40 -10.589 -31.653 1.951 1.00 0.00 C ATOM 0 H LEU A 40 -9.675 -26.403 2.585 1.00 0.00 H new ATOM 0 HA LEU A 40 -12.093 -28.037 3.121 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.826 -28.872 0.988 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -9.543 -29.339 2.086 1.00 0.00 H new ATOM 0 HG LEU A 40 -11.546 -30.452 3.463 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -13.294 -31.324 1.932 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -13.315 -29.545 1.979 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -12.586 -30.390 0.593 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -11.140 -32.556 2.212 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -10.431 -31.623 0.873 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -9.624 -31.657 2.459 1.00 0.00 H new ATOM 579 N ILE A 41 -9.032 -28.451 4.297 1.00 0.00 N ATOM 580 CA ILE A 41 -8.293 -28.647 5.574 1.00 0.00 C ATOM 581 C ILE A 41 -7.230 -27.557 5.734 1.00 0.00 C ATOM 582 O ILE A 41 -7.209 -26.582 5.008 1.00 0.00 O ATOM 583 CB ILE A 41 -7.616 -30.015 5.558 1.00 0.00 C ATOM 584 CG1 ILE A 41 -7.184 -30.363 4.130 1.00 0.00 C ATOM 585 CG2 ILE A 41 -8.597 -31.075 6.067 1.00 0.00 C ATOM 586 CD1 ILE A 41 -5.935 -31.244 4.178 1.00 0.00 C ATOM 0 H ILE A 41 -8.464 -28.520 3.453 1.00 0.00 H new ATOM 0 HA ILE A 41 -8.993 -28.590 6.408 1.00 0.00 H new ATOM 0 HB ILE A 41 -6.738 -29.990 6.203 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -7.989 -30.883 3.611 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -6.979 -29.452 3.568 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -8.115 -32.052 6.056 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -8.900 -30.831 7.085 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -9.476 -31.097 5.422 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -5.626 -31.493 3.163 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -5.130 -30.708 4.681 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -6.157 -32.161 4.725 1.00 0.00 H new ATOM 598 N MET A 42 -6.347 -27.716 6.683 1.00 0.00 N ATOM 599 CA MET A 42 -5.283 -26.696 6.896 1.00 0.00 C ATOM 600 C MET A 42 -4.194 -27.282 7.803 1.00 0.00 C ATOM 601 O MET A 42 -3.528 -26.572 8.530 1.00 0.00 O ATOM 602 CB MET A 42 -5.894 -25.440 7.538 1.00 0.00 C ATOM 603 CG MET A 42 -6.034 -25.618 9.056 1.00 0.00 C ATOM 604 SD MET A 42 -6.777 -27.228 9.423 1.00 0.00 S ATOM 605 CE MET A 42 -8.426 -26.622 9.858 1.00 0.00 C ATOM 0 H MET A 42 -6.318 -28.511 7.321 1.00 0.00 H new ATOM 0 HA MET A 42 -4.839 -26.420 5.939 1.00 0.00 H new ATOM 0 HB2 MET A 42 -5.266 -24.575 7.325 1.00 0.00 H new ATOM 0 HB3 MET A 42 -6.871 -25.240 7.099 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.056 -25.542 9.531 1.00 0.00 H new ATOM 0 HG3 MET A 42 -6.652 -24.820 9.469 1.00 0.00 H new ATOM 0 HE1 MET A 42 -9.065 -27.464 10.124 1.00 0.00 H new ATOM 0 HE2 MET A 42 -8.351 -25.941 10.706 1.00 0.00 H new ATOM 0 HE3 MET A 42 -8.856 -26.095 9.006 1.00 0.00 H new ATOM 615 N GLU A 43 -4.010 -28.575 7.759 1.00 0.00 N ATOM 616 CA GLU A 43 -2.970 -29.218 8.612 1.00 0.00 C ATOM 617 C GLU A 43 -1.700 -28.365 8.613 1.00 0.00 C ATOM 618 O GLU A 43 -1.520 -27.498 7.780 1.00 0.00 O ATOM 619 CB GLU A 43 -2.647 -30.606 8.057 1.00 0.00 C ATOM 620 CG GLU A 43 -1.965 -30.463 6.694 1.00 0.00 C ATOM 621 CD GLU A 43 -2.918 -30.936 5.595 1.00 0.00 C ATOM 622 OE1 GLU A 43 -3.551 -31.962 5.789 1.00 0.00 O ATOM 623 OE2 GLU A 43 -3.000 -30.267 4.579 1.00 0.00 O ATOM 0 H GLU A 43 -4.538 -29.215 7.166 1.00 0.00 H new ATOM 0 HA GLU A 43 -3.345 -29.307 9.632 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.996 -31.143 8.747 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.561 -31.192 7.959 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.683 -29.424 6.524 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.047 -31.050 6.671 1.00 0.00 H new ATOM 630 N GLY A 44 -0.816 -28.607 9.541 1.00 0.00 N ATOM 631 CA GLY A 44 0.443 -27.814 9.600 1.00 0.00 C ATOM 632 C GLY A 44 1.227 -28.205 10.854 1.00 0.00 C ATOM 633 O GLY A 44 1.095 -27.595 11.897 1.00 0.00 O ATOM 0 H GLY A 44 -0.912 -29.322 10.263 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.044 -27.997 8.709 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.215 -26.748 9.617 1.00 0.00 H new ATOM 637 N LEU A 45 2.043 -29.220 10.764 1.00 0.00 N ATOM 638 CA LEU A 45 2.831 -29.647 11.953 1.00 0.00 C ATOM 639 C LEU A 45 4.284 -29.903 11.544 1.00 0.00 C ATOM 640 O LEU A 45 4.857 -30.927 11.860 1.00 0.00 O ATOM 641 CB LEU A 45 2.230 -30.931 12.525 1.00 0.00 C ATOM 642 CG LEU A 45 2.047 -30.778 14.036 1.00 0.00 C ATOM 643 CD1 LEU A 45 0.711 -31.398 14.453 1.00 0.00 C ATOM 644 CD2 LEU A 45 3.189 -31.492 14.762 1.00 0.00 C ATOM 0 H LEU A 45 2.197 -29.771 9.919 1.00 0.00 H new ATOM 0 HA LEU A 45 2.802 -28.861 12.708 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.271 -31.139 12.051 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.882 -31.778 12.311 1.00 0.00 H new ATOM 0 HG LEU A 45 2.054 -29.720 14.298 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.580 -31.289 15.530 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -0.103 -30.891 13.935 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.704 -32.456 14.191 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.060 -31.384 15.839 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.181 -32.550 14.500 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.141 -31.052 14.465 1.00 0.00 H new ATOM 656 N SER A 46 4.884 -28.981 10.842 1.00 0.00 N ATOM 657 CA SER A 46 6.298 -29.173 10.415 1.00 0.00 C ATOM 658 C SER A 46 7.223 -28.412 11.365 1.00 0.00 C ATOM 659 O SER A 46 8.426 -28.588 11.352 1.00 0.00 O ATOM 660 CB SER A 46 6.479 -28.640 8.992 1.00 0.00 C ATOM 661 OG SER A 46 5.828 -29.506 8.075 1.00 0.00 O ATOM 0 H SER A 46 4.456 -28.104 10.546 1.00 0.00 H new ATOM 0 HA SER A 46 6.544 -30.235 10.439 1.00 0.00 H new ATOM 0 HB2 SER A 46 6.066 -27.634 8.914 1.00 0.00 H new ATOM 0 HB3 SER A 46 7.540 -28.569 8.751 1.00 0.00 H new ATOM 0 HG SER A 46 5.943 -29.164 7.164 1.00 0.00 H new ATOM 667 N PHE A 47 6.673 -27.567 12.193 1.00 0.00 N ATOM 668 CA PHE A 47 7.521 -26.795 13.144 1.00 0.00 C ATOM 669 C PHE A 47 8.359 -25.783 12.363 1.00 0.00 C ATOM 670 O PHE A 47 9.366 -25.296 12.836 1.00 0.00 O ATOM 671 CB PHE A 47 8.448 -27.754 13.896 1.00 0.00 C ATOM 672 CG PHE A 47 8.736 -27.192 15.290 1.00 0.00 C ATOM 673 CD1 PHE A 47 7.865 -27.436 16.337 1.00 0.00 C ATOM 674 CD2 PHE A 47 9.868 -26.433 15.520 1.00 0.00 C ATOM 675 CE1 PHE A 47 8.124 -26.927 17.594 1.00 0.00 C ATOM 676 CE2 PHE A 47 10.126 -25.925 16.777 1.00 0.00 C ATOM 677 CZ PHE A 47 9.254 -26.172 17.813 1.00 0.00 C ATOM 0 H PHE A 47 5.672 -27.378 12.252 1.00 0.00 H new ATOM 0 HA PHE A 47 6.886 -26.271 13.859 1.00 0.00 H new ATOM 0 HB2 PHE A 47 7.985 -28.737 13.977 1.00 0.00 H new ATOM 0 HB3 PHE A 47 9.379 -27.885 13.345 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.977 -28.028 16.170 1.00 0.00 H new ATOM 0 HD2 PHE A 47 10.555 -26.236 14.711 1.00 0.00 H new ATOM 0 HE1 PHE A 47 7.439 -27.121 18.406 1.00 0.00 H new ATOM 0 HE2 PHE A 47 11.013 -25.333 16.948 1.00 0.00 H new ATOM 0 HZ PHE A 47 9.456 -25.774 18.796 1.00 0.00 H new ATOM 687 N ALA A 48 7.949 -25.462 11.166 1.00 0.00 N ATOM 688 CA ALA A 48 8.718 -24.480 10.351 1.00 0.00 C ATOM 689 C ALA A 48 7.997 -23.131 10.363 1.00 0.00 C ATOM 690 O ALA A 48 8.576 -22.175 10.854 1.00 0.00 O ATOM 691 CB ALA A 48 8.827 -24.988 8.912 1.00 0.00 C ATOM 692 OXT ALA A 48 6.877 -23.076 9.882 1.00 0.00 O ATOM 0 H ALA A 48 7.114 -25.838 10.717 1.00 0.00 H new ATOM 0 HA ALA A 48 9.717 -24.361 10.771 1.00 0.00 H new ATOM 0 HB1 ALA A 48 9.389 -24.271 8.314 1.00 0.00 H new ATOM 0 HB2 ALA A 48 9.341 -25.949 8.903 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.828 -25.107 8.491 1.00 0.00 H new TER 698 ALA A 48