USER MOD reduce.3.24.130724 H: found=0, std=0, add=633, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 633 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 1 ALA N :NH3+ 177:sc= -0.389 (180deg=-0.387) USER MOD Set 1.2: A 5 HIS : no HD1:sc= -0.955 X(o=-1.3,f=-1.3) USER MOD Single : A 2 ASN : amide:sc= -0.151 X(o=-0.15,f=0) USER MOD Single : A 8 SER OG : rot 43:sc= 0.789 USER MOD Single : A 9 THR OG1 : rot 45:sc= 0.885 USER MOD Single : A 11 LYS NZ :NH3+ -167:sc= -0.0229 (180deg=-0.223) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot 180:sc= -0.0171 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.385 USER MOD Single : A 18 LYS NZ :NH3+ 167:sc= -0.0366 (180deg=-0.234) USER MOD Single : A 19 TYR OH : rot 118:sc= -0.579 USER MOD Single : A 20 GLN : amide:sc= -1.71 K(o=-1.7,f=-6.8!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -176:sc= -0.195 (180deg=-0.225) USER MOD Single : A 31 ASN :FLIP amide:sc= -2.81 F(o=-4,f=-2.8) USER MOD Single : A 32 MET CE :methyl 154:sc= -2.02 (180deg=-3.77!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.325 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 GLN :FLIP amide:sc= -0.172 F(o=-1.1,f=-0.17) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= -0.2 X(o=-0.2,f=-0.39) USER MOD Single : A 59 ASN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 62 MET CE :methyl 154:sc= -0.228 (180deg=-0.992) USER MOD Single : A 63 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.595) USER MOD Single : A 64 MET CE :methyl 177:sc= -2.1 (180deg=-2.17) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ -136:sc= 0.835 (180deg=-0.382) USER MOD Single : A 67 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 68 ASN : amide:sc= 0 K(o=0,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 24.354 11.454 2.642 1.00 0.00 N ATOM 2 CA ALA A 1 24.361 12.531 3.666 1.00 0.00 C ATOM 3 C ALA A 1 23.920 13.860 3.063 1.00 0.00 C ATOM 4 O ALA A 1 23.777 14.858 3.771 1.00 0.00 O ATOM 5 CB ALA A 1 25.746 12.665 4.278 1.00 0.00 C ATOM 0 H1 ALA A 1 24.706 10.571 3.064 1.00 0.00 H new ATOM 0 H2 ALA A 1 23.384 11.310 2.297 1.00 0.00 H new ATOM 0 H3 ALA A 1 24.967 11.726 1.847 1.00 0.00 H new ATOM 0 HA ALA A 1 23.652 12.261 4.449 1.00 0.00 H new ATOM 0 HB1 ALA A 1 25.738 13.457 5.027 1.00 0.00 H new ATOM 0 HB2 ALA A 1 26.028 11.723 4.749 1.00 0.00 H new ATOM 0 HB3 ALA A 1 26.466 12.911 3.498 1.00 0.00 H new ATOM 13 N ASN A 2 23.704 13.865 1.752 1.00 0.00 N ATOM 14 CA ASN A 2 23.279 15.069 1.051 1.00 0.00 C ATOM 15 C ASN A 2 22.671 14.724 -0.303 1.00 0.00 C ATOM 16 O ASN A 2 21.474 14.916 -0.524 1.00 0.00 O ATOM 17 CB ASN A 2 24.463 16.019 0.863 1.00 0.00 C ATOM 18 CG ASN A 2 24.066 17.312 0.179 1.00 0.00 C ATOM 19 OD1 ASN A 2 23.696 18.286 0.835 1.00 0.00 O ATOM 20 ND2 ASN A 2 24.141 17.328 -1.147 1.00 0.00 N ATOM 0 H ASN A 2 23.817 13.047 1.153 1.00 0.00 H new ATOM 0 HA ASN A 2 22.518 15.562 1.656 1.00 0.00 H new ATOM 0 HB2 ASN A 2 24.901 16.245 1.835 1.00 0.00 H new ATOM 0 HB3 ASN A 2 25.234 15.522 0.274 1.00 0.00 H new ATOM 0 HD21 ASN A 2 23.887 18.171 -1.662 1.00 0.00 H new ATOM 0 HD22 ASN A 2 24.453 16.497 -1.650 1.00 0.00 H new ATOM 27 N TRP A 3 23.503 14.214 -1.207 1.00 0.00 N ATOM 28 CA TRP A 3 23.047 13.841 -2.540 1.00 0.00 C ATOM 29 C TRP A 3 24.026 12.875 -3.201 1.00 0.00 C ATOM 30 O TRP A 3 23.658 12.128 -4.107 1.00 0.00 O ATOM 31 CB TRP A 3 22.874 15.090 -3.408 1.00 0.00 C ATOM 32 CG TRP A 3 22.334 14.793 -4.772 1.00 0.00 C ATOM 33 CD1 TRP A 3 22.987 14.935 -5.962 1.00 0.00 C ATOM 34 CD2 TRP A 3 21.027 14.298 -5.087 1.00 0.00 C ATOM 35 NE1 TRP A 3 22.164 14.564 -6.998 1.00 0.00 N ATOM 36 CE2 TRP A 3 20.956 14.168 -6.486 1.00 0.00 C ATOM 37 CE3 TRP A 3 19.910 13.953 -4.320 1.00 0.00 C ATOM 38 CZ2 TRP A 3 19.812 13.707 -7.133 1.00 0.00 C ATOM 39 CZ3 TRP A 3 18.776 13.496 -4.964 1.00 0.00 C ATOM 40 CH2 TRP A 3 18.735 13.376 -6.359 1.00 0.00 C ATOM 0 H TRP A 3 24.496 14.050 -1.040 1.00 0.00 H new ATOM 0 HA TRP A 3 22.084 13.339 -2.442 1.00 0.00 H new ATOM 0 HB2 TRP A 3 22.203 15.785 -2.903 1.00 0.00 H new ATOM 0 HB3 TRP A 3 23.837 15.591 -3.507 1.00 0.00 H new ATOM 0 HD1 TRP A 3 24.002 15.287 -6.073 1.00 0.00 H new ATOM 0 HE1 TRP A 3 22.412 14.581 -7.987 1.00 0.00 H new ATOM 0 HE3 TRP A 3 19.933 14.042 -3.244 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 19.777 13.614 -8.208 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 17.907 13.227 -4.382 1.00 0.00 H new ATOM 0 HH2 TRP A 3 17.834 13.015 -6.833 1.00 0.00 H new ATOM 51 N ILE A 4 25.275 12.899 -2.743 1.00 0.00 N ATOM 52 CA ILE A 4 26.309 12.024 -3.286 1.00 0.00 C ATOM 53 C ILE A 4 25.890 10.559 -3.201 1.00 0.00 C ATOM 54 O ILE A 4 26.250 9.750 -4.056 1.00 0.00 O ATOM 55 CB ILE A 4 27.651 12.210 -2.551 1.00 0.00 C ATOM 56 CG1 ILE A 4 27.428 12.233 -1.037 1.00 0.00 C ATOM 57 CG2 ILE A 4 28.336 13.488 -3.016 1.00 0.00 C ATOM 58 CD1 ILE A 4 28.711 12.250 -0.233 1.00 0.00 C ATOM 0 H ILE A 4 25.595 13.516 -1.996 1.00 0.00 H new ATOM 0 HA ILE A 4 26.439 12.301 -4.332 1.00 0.00 H new ATOM 0 HB ILE A 4 28.301 11.368 -2.789 1.00 0.00 H new ATOM 0 HG12 ILE A 4 26.836 13.111 -0.779 1.00 0.00 H new ATOM 0 HG13 ILE A 4 26.842 11.359 -0.752 1.00 0.00 H new ATOM 0 HG21 ILE A 4 29.282 13.606 -2.488 1.00 0.00 H new ATOM 0 HG22 ILE A 4 28.523 13.431 -4.088 1.00 0.00 H new ATOM 0 HG23 ILE A 4 27.694 14.343 -2.805 1.00 0.00 H new ATOM 0 HD11 ILE A 4 28.474 12.266 0.831 1.00 0.00 H new ATOM 0 HD12 ILE A 4 29.295 11.358 -0.461 1.00 0.00 H new ATOM 0 HD13 ILE A 4 29.289 13.138 -0.489 1.00 0.00 H new ATOM 70 N HIS A 5 25.127 10.225 -2.164 1.00 0.00 N ATOM 71 CA HIS A 5 24.654 8.858 -1.972 1.00 0.00 C ATOM 72 C HIS A 5 23.411 8.832 -1.086 1.00 0.00 C ATOM 73 O HIS A 5 22.962 7.768 -0.661 1.00 0.00 O ATOM 74 CB HIS A 5 25.755 7.991 -1.357 1.00 0.00 C ATOM 75 CG HIS A 5 26.106 8.366 0.050 1.00 0.00 C ATOM 76 ND1 HIS A 5 25.395 7.922 1.147 1.00 0.00 N ATOM 77 CD2 HIS A 5 27.101 9.143 0.540 1.00 0.00 C ATOM 78 CE1 HIS A 5 25.937 8.411 2.248 1.00 0.00 C ATOM 79 NE2 HIS A 5 26.973 9.154 1.907 1.00 0.00 N ATOM 0 H HIS A 5 24.824 10.881 -1.445 1.00 0.00 H new ATOM 0 HA HIS A 5 24.391 8.452 -2.949 1.00 0.00 H new ATOM 0 HB2 HIS A 5 25.437 6.949 -1.376 1.00 0.00 H new ATOM 0 HB3 HIS A 5 26.649 8.063 -1.976 1.00 0.00 H new ATOM 0 HD2 HIS A 5 27.855 9.658 -0.037 1.00 0.00 H new ATOM 0 HE1 HIS A 5 25.591 8.233 3.256 1.00 0.00 H new ATOM 0 HE2 HIS A 5 27.581 9.656 2.555 1.00 0.00 H new ATOM 88 N ALA A 6 22.859 10.012 -0.815 1.00 0.00 N ATOM 89 CA ALA A 6 21.669 10.128 0.021 1.00 0.00 C ATOM 90 C ALA A 6 20.470 9.438 -0.625 1.00 0.00 C ATOM 91 O ALA A 6 20.171 9.663 -1.798 1.00 0.00 O ATOM 92 CB ALA A 6 21.354 11.592 0.291 1.00 0.00 C ATOM 0 H ALA A 6 23.218 10.901 -1.163 1.00 0.00 H new ATOM 0 HA ALA A 6 21.873 9.630 0.969 1.00 0.00 H new ATOM 0 HB1 ALA A 6 20.464 11.663 0.916 1.00 0.00 H new ATOM 0 HB2 ALA A 6 22.196 12.057 0.804 1.00 0.00 H new ATOM 0 HB3 ALA A 6 21.176 12.106 -0.654 1.00 0.00 H new ATOM 98 N ARG A 7 19.789 8.597 0.149 1.00 0.00 N ATOM 99 CA ARG A 7 18.622 7.874 -0.344 1.00 0.00 C ATOM 100 C ARG A 7 17.368 8.270 0.433 1.00 0.00 C ATOM 101 O ARG A 7 17.359 8.264 1.664 1.00 0.00 O ATOM 102 CB ARG A 7 18.848 6.363 -0.238 1.00 0.00 C ATOM 103 CG ARG A 7 19.235 5.900 1.157 1.00 0.00 C ATOM 104 CD ARG A 7 19.299 4.384 1.244 1.00 0.00 C ATOM 105 NE ARG A 7 19.751 3.927 2.556 1.00 0.00 N ATOM 106 CZ ARG A 7 19.474 2.726 3.055 1.00 0.00 C ATOM 107 NH1 ARG A 7 18.740 1.868 2.359 1.00 0.00 N ATOM 108 NH2 ARG A 7 19.931 2.380 4.251 1.00 0.00 N ATOM 0 H ARG A 7 20.026 8.400 1.121 1.00 0.00 H new ATOM 0 HA ARG A 7 18.477 8.139 -1.391 1.00 0.00 H new ATOM 0 HB2 ARG A 7 17.938 5.846 -0.544 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.631 6.072 -0.938 1.00 0.00 H new ATOM 0 HG2 ARG A 7 20.203 6.322 1.426 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.512 6.277 1.880 1.00 0.00 H new ATOM 0 HD2 ARG A 7 18.314 3.968 1.035 1.00 0.00 H new ATOM 0 HD3 ARG A 7 19.974 4.006 0.476 1.00 0.00 H new ATOM 0 HE ARG A 7 20.311 4.565 3.121 1.00 0.00 H new ATOM 0 HH11 ARG A 7 18.386 2.129 1.438 1.00 0.00 H new ATOM 0 HH12 ARG A 7 18.529 0.947 2.744 1.00 0.00 H new ATOM 0 HH21 ARG A 7 20.496 3.036 4.790 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.717 1.458 4.632 1.00 0.00 H new ATOM 122 N SER A 8 16.311 8.616 -0.297 1.00 0.00 N ATOM 123 CA SER A 8 15.049 9.016 0.317 1.00 0.00 C ATOM 124 C SER A 8 13.941 9.100 -0.728 1.00 0.00 C ATOM 125 O SER A 8 13.897 10.037 -1.525 1.00 0.00 O ATOM 126 CB SER A 8 15.204 10.365 1.023 1.00 0.00 C ATOM 127 OG SER A 8 15.598 11.376 0.111 1.00 0.00 O ATOM 0 H SER A 8 16.304 8.627 -1.317 1.00 0.00 H new ATOM 0 HA SER A 8 14.775 8.260 1.053 1.00 0.00 H new ATOM 0 HB2 SER A 8 14.261 10.643 1.494 1.00 0.00 H new ATOM 0 HB3 SER A 8 15.944 10.280 1.818 1.00 0.00 H new ATOM 0 HG SER A 8 15.083 11.288 -0.718 1.00 0.00 H new ATOM 133 N THR A 9 13.047 8.115 -0.719 1.00 0.00 N ATOM 134 CA THR A 9 11.942 8.080 -1.671 1.00 0.00 C ATOM 135 C THR A 9 10.593 8.120 -0.961 1.00 0.00 C ATOM 136 O THR A 9 10.146 7.118 -0.403 1.00 0.00 O ATOM 137 CB THR A 9 12.001 6.822 -2.556 1.00 0.00 C ATOM 138 OG1 THR A 9 11.947 5.645 -1.741 1.00 0.00 O ATOM 139 CG2 THR A 9 13.272 6.809 -3.392 1.00 0.00 C ATOM 0 H THR A 9 13.066 7.333 -0.065 1.00 0.00 H new ATOM 0 HA THR A 9 12.045 8.966 -2.298 1.00 0.00 H new ATOM 0 HB THR A 9 11.143 6.836 -3.228 1.00 0.00 H new ATOM 0 HG1 THR A 9 11.248 5.749 -1.062 1.00 0.00 H new ATOM 0 HG21 THR A 9 13.292 5.911 -4.009 1.00 0.00 H new ATOM 0 HG22 THR A 9 13.295 7.691 -4.033 1.00 0.00 H new ATOM 0 HG23 THR A 9 14.141 6.816 -2.734 1.00 0.00 H new ATOM 147 N ARG A 10 9.951 9.287 -0.992 1.00 0.00 N ATOM 148 CA ARG A 10 8.646 9.468 -0.363 1.00 0.00 C ATOM 149 C ARG A 10 8.702 9.176 1.133 1.00 0.00 C ATOM 150 O ARG A 10 8.822 8.023 1.551 1.00 0.00 O ATOM 151 CB ARG A 10 7.603 8.572 -1.036 1.00 0.00 C ATOM 152 CG ARG A 10 6.215 8.687 -0.429 1.00 0.00 C ATOM 153 CD ARG A 10 5.196 7.884 -1.219 1.00 0.00 C ATOM 154 NE ARG A 10 3.871 7.927 -0.606 1.00 0.00 N ATOM 155 CZ ARG A 10 2.810 7.296 -1.098 1.00 0.00 C ATOM 156 NH1 ARG A 10 2.915 6.583 -2.212 1.00 0.00 N ATOM 157 NH2 ARG A 10 1.641 7.378 -0.479 1.00 0.00 N ATOM 0 H ARG A 10 10.316 10.123 -1.448 1.00 0.00 H new ATOM 0 HA ARG A 10 8.357 10.511 -0.491 1.00 0.00 H new ATOM 0 HB2 ARG A 10 7.549 8.825 -2.095 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.933 7.535 -0.973 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.237 8.335 0.602 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.914 9.734 -0.402 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.138 8.272 -2.236 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.528 6.848 -1.292 1.00 0.00 H new ATOM 0 HE ARG A 10 3.753 8.472 0.248 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.812 6.518 -2.693 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.099 6.100 -2.587 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.554 7.926 0.377 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.828 6.893 -0.858 1.00 0.00 H new ATOM 171 N LYS A 11 8.608 10.231 1.937 1.00 0.00 N ATOM 172 CA LYS A 11 8.645 10.094 3.389 1.00 0.00 C ATOM 173 C LYS A 11 7.265 10.343 3.991 1.00 0.00 C ATOM 174 O LYS A 11 6.880 9.702 4.969 1.00 0.00 O ATOM 175 CB LYS A 11 9.662 11.070 3.987 1.00 0.00 C ATOM 176 CG LYS A 11 9.748 11.014 5.506 1.00 0.00 C ATOM 177 CD LYS A 11 10.285 9.674 5.989 1.00 0.00 C ATOM 178 CE LYS A 11 10.348 9.615 7.507 1.00 0.00 C ATOM 179 NZ LYS A 11 11.232 10.673 8.070 1.00 0.00 N ATOM 0 H LYS A 11 8.506 11.191 1.607 1.00 0.00 H new ATOM 0 HA LYS A 11 8.948 9.075 3.629 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.646 10.857 3.569 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.400 12.084 3.684 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.394 11.816 5.864 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.760 11.186 5.933 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.648 8.871 5.618 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.280 9.509 5.576 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.344 9.726 7.916 1.00 0.00 H new ATOM 0 HE3 LYS A 11 10.712 8.635 7.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.424 10.468 9.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.128 10.693 7.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.762 11.597 7.990 1.00 0.00 H new ATOM 193 N LYS A 12 6.525 11.276 3.400 1.00 0.00 N ATOM 194 CA LYS A 12 5.189 11.612 3.880 1.00 0.00 C ATOM 195 C LYS A 12 4.225 10.450 3.657 1.00 0.00 C ATOM 196 O LYS A 12 4.221 9.829 2.595 1.00 0.00 O ATOM 197 CB LYS A 12 4.672 12.870 3.179 1.00 0.00 C ATOM 198 CG LYS A 12 3.311 13.332 3.681 1.00 0.00 C ATOM 199 CD LYS A 12 2.839 14.586 2.961 1.00 0.00 C ATOM 200 CE LYS A 12 3.732 15.779 3.265 1.00 0.00 C ATOM 201 NZ LYS A 12 3.228 17.029 2.631 1.00 0.00 N ATOM 0 H LYS A 12 6.828 11.813 2.588 1.00 0.00 H new ATOM 0 HA LYS A 12 5.251 11.807 4.951 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.393 13.675 3.317 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.609 12.679 2.108 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.581 12.535 3.539 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.366 13.527 4.752 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.826 14.405 1.886 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.815 14.813 3.258 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.794 15.919 4.344 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.743 15.575 2.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.865 17.817 2.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.192 16.905 1.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.274 17.239 2.988 1.00 0.00 H new ATOM 215 N ARG A 13 3.411 10.165 4.667 1.00 0.00 N ATOM 216 CA ARG A 13 2.441 9.080 4.590 1.00 0.00 C ATOM 217 C ARG A 13 1.013 9.615 4.646 1.00 0.00 C ATOM 218 O ARG A 13 0.128 8.997 5.237 1.00 0.00 O ATOM 219 CB ARG A 13 2.680 8.074 5.721 1.00 0.00 C ATOM 220 CG ARG A 13 3.082 8.712 7.045 1.00 0.00 C ATOM 221 CD ARG A 13 1.921 9.448 7.695 1.00 0.00 C ATOM 222 NE ARG A 13 2.298 10.046 8.973 1.00 0.00 N ATOM 223 CZ ARG A 13 1.426 10.587 9.820 1.00 0.00 C ATOM 224 NH1 ARG A 13 0.133 10.603 9.526 1.00 0.00 N ATOM 225 NH2 ARG A 13 1.849 11.111 10.962 1.00 0.00 N ATOM 0 H ARG A 13 3.404 10.673 5.552 1.00 0.00 H new ATOM 0 HA ARG A 13 2.573 8.573 3.634 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.772 7.490 5.872 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.460 7.377 5.414 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.448 7.941 7.723 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.905 9.407 6.878 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.563 10.227 7.022 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.094 8.755 7.849 1.00 0.00 H new ATOM 0 HE ARG A 13 3.285 10.049 9.231 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.196 10.200 8.649 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.533 11.018 10.177 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.843 11.099 11.191 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.181 11.526 11.611 1.00 0.00 H new ATOM 239 N CYS A 14 0.799 10.766 4.018 1.00 0.00 N ATOM 240 CA CYS A 14 -0.517 11.396 3.991 1.00 0.00 C ATOM 241 C CYS A 14 -1.320 11.008 2.740 1.00 0.00 C ATOM 242 O CYS A 14 -2.528 10.795 2.828 1.00 0.00 O ATOM 243 CB CYS A 14 -0.376 12.917 4.060 1.00 0.00 C ATOM 244 SG CYS A 14 0.415 13.517 5.571 1.00 0.00 S ATOM 0 H CYS A 14 1.522 11.284 3.519 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.064 11.036 4.862 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.202 13.257 3.201 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.365 13.367 3.977 1.00 0.00 H new ATOM 0 HG CYS A 14 0.491 14.814 5.535 1.00 0.00 H new ATOM 250 N PRO A 15 -0.674 10.920 1.555 1.00 0.00 N ATOM 251 CA PRO A 15 -1.353 10.563 0.312 1.00 0.00 C ATOM 252 C PRO A 15 -1.452 9.059 0.116 1.00 0.00 C ATOM 253 O PRO A 15 -1.475 8.564 -1.012 1.00 0.00 O ATOM 254 CB PRO A 15 -0.465 11.186 -0.773 1.00 0.00 C ATOM 255 CG PRO A 15 0.742 11.739 -0.076 1.00 0.00 C ATOM 256 CD PRO A 15 0.747 11.156 1.308 1.00 0.00 C ATOM 0 HA PRO A 15 -2.383 10.920 0.296 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.177 10.439 -1.513 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.999 11.973 -1.306 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.654 11.473 -0.611 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.701 12.828 -0.037 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.327 10.234 1.358 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.177 11.843 2.037 1.00 0.00 H new ATOM 264 N TYR A 16 -1.510 8.344 1.225 1.00 0.00 N ATOM 265 CA TYR A 16 -1.614 6.896 1.208 1.00 0.00 C ATOM 266 C TYR A 16 -2.813 6.445 0.386 1.00 0.00 C ATOM 267 O TYR A 16 -3.703 7.238 0.076 1.00 0.00 O ATOM 268 CB TYR A 16 -1.730 6.366 2.637 1.00 0.00 C ATOM 269 CG TYR A 16 -2.880 6.959 3.419 1.00 0.00 C ATOM 270 CD1 TYR A 16 -2.709 8.115 4.170 1.00 0.00 C ATOM 271 CD2 TYR A 16 -4.135 6.362 3.413 1.00 0.00 C ATOM 272 CE1 TYR A 16 -3.755 8.660 4.890 1.00 0.00 C ATOM 273 CE2 TYR A 16 -5.186 6.901 4.129 1.00 0.00 C ATOM 274 CZ TYR A 16 -4.991 8.049 4.866 1.00 0.00 C ATOM 275 OH TYR A 16 -6.033 8.589 5.583 1.00 0.00 O ATOM 0 H TYR A 16 -1.486 8.749 2.161 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.713 6.493 0.746 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.846 5.283 2.604 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.800 6.571 3.167 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.742 8.596 4.192 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.291 5.461 2.838 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.605 9.560 5.468 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.155 6.425 4.111 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.835 8.039 5.459 1.00 0.00 H new ATOM 285 N THR A 17 -2.829 5.166 0.042 1.00 0.00 N ATOM 286 CA THR A 17 -3.916 4.602 -0.748 1.00 0.00 C ATOM 287 C THR A 17 -4.925 3.887 0.145 1.00 0.00 C ATOM 288 O THR A 17 -4.672 3.665 1.329 1.00 0.00 O ATOM 289 CB THR A 17 -3.388 3.617 -1.808 1.00 0.00 C ATOM 290 OG1 THR A 17 -4.480 3.037 -2.531 1.00 0.00 O ATOM 291 CG2 THR A 17 -2.561 2.518 -1.159 1.00 0.00 C ATOM 0 H THR A 17 -2.102 4.498 0.297 1.00 0.00 H new ATOM 0 HA THR A 17 -4.408 5.433 -1.254 1.00 0.00 H new ATOM 0 HB THR A 17 -2.752 4.170 -2.499 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.133 2.414 -3.203 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.199 1.834 -1.926 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.712 2.961 -0.638 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.179 1.970 -0.447 1.00 0.00 H new ATOM 299 N LYS A 18 -6.070 3.533 -0.430 1.00 0.00 N ATOM 300 CA LYS A 18 -7.121 2.849 0.313 1.00 0.00 C ATOM 301 C LYS A 18 -6.640 1.495 0.828 1.00 0.00 C ATOM 302 O LYS A 18 -7.131 0.997 1.841 1.00 0.00 O ATOM 303 CB LYS A 18 -8.362 2.660 -0.566 1.00 0.00 C ATOM 304 CG LYS A 18 -9.116 3.950 -0.860 1.00 0.00 C ATOM 305 CD LYS A 18 -8.354 4.841 -1.828 1.00 0.00 C ATOM 306 CE LYS A 18 -9.129 6.109 -2.152 1.00 0.00 C ATOM 307 NZ LYS A 18 -9.448 6.895 -0.927 1.00 0.00 N ATOM 0 H LYS A 18 -6.293 3.709 -1.410 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.381 3.471 1.170 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.060 2.205 -1.509 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.038 1.960 -0.076 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.094 3.712 -1.278 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.290 4.490 0.071 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.388 5.105 -1.397 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.153 4.292 -2.748 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.547 6.725 -2.837 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.054 5.848 -2.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.775 7.844 -1.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.196 6.412 -0.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.596 6.978 -0.336 1.00 0.00 H new ATOM 321 N TYR A 19 -5.677 0.905 0.127 1.00 0.00 N ATOM 322 CA TYR A 19 -5.133 -0.395 0.507 1.00 0.00 C ATOM 323 C TYR A 19 -4.274 -0.289 1.765 1.00 0.00 C ATOM 324 O TYR A 19 -4.417 -1.084 2.695 1.00 0.00 O ATOM 325 CB TYR A 19 -4.301 -0.970 -0.639 1.00 0.00 C ATOM 326 CG TYR A 19 -4.286 -2.480 -0.677 1.00 0.00 C ATOM 327 CD1 TYR A 19 -5.307 -3.183 -1.300 1.00 0.00 C ATOM 328 CD2 TYR A 19 -3.251 -3.200 -0.094 1.00 0.00 C ATOM 329 CE1 TYR A 19 -5.300 -4.565 -1.343 1.00 0.00 C ATOM 330 CE2 TYR A 19 -3.236 -4.581 -0.132 1.00 0.00 C ATOM 331 CZ TYR A 19 -4.262 -5.259 -0.756 1.00 0.00 C ATOM 332 OH TYR A 19 -4.250 -6.634 -0.795 1.00 0.00 O ATOM 0 H TYR A 19 -5.256 1.308 -0.710 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.970 -1.060 0.719 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.692 -0.595 -1.585 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.277 -0.607 -0.551 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.121 -2.642 -1.759 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.446 -2.672 0.396 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.102 -5.098 -1.833 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.424 -5.127 0.325 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.461 -6.940 -1.288 1.00 0.00 H new ATOM 342 N GLN A 20 -3.378 0.693 1.782 1.00 0.00 N ATOM 343 CA GLN A 20 -2.489 0.909 2.920 1.00 0.00 C ATOM 344 C GLN A 20 -3.278 1.043 4.220 1.00 0.00 C ATOM 345 O GLN A 20 -3.058 0.295 5.172 1.00 0.00 O ATOM 346 CB GLN A 20 -1.641 2.163 2.693 1.00 0.00 C ATOM 347 CG GLN A 20 -0.587 2.000 1.609 1.00 0.00 C ATOM 348 CD GLN A 20 0.591 1.157 2.056 1.00 0.00 C ATOM 349 OE1 GLN A 20 0.451 0.258 2.885 1.00 0.00 O ATOM 350 NE2 GLN A 20 1.766 1.444 1.506 1.00 0.00 N ATOM 0 H GLN A 20 -3.248 1.355 1.017 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.835 0.041 3.007 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -2.297 2.992 2.427 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.149 2.433 3.628 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.043 1.542 0.731 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.229 2.984 1.306 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.839 2.198 0.822 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.595 0.911 1.767 1.00 0.00 H new ATOM 359 N THR A 21 -4.197 2.001 4.250 1.00 0.00 N ATOM 360 CA THR A 21 -5.017 2.244 5.431 1.00 0.00 C ATOM 361 C THR A 21 -5.932 1.062 5.739 1.00 0.00 C ATOM 362 O THR A 21 -6.359 0.882 6.877 1.00 0.00 O ATOM 363 CB THR A 21 -5.877 3.509 5.259 1.00 0.00 C ATOM 364 OG1 THR A 21 -6.770 3.652 6.370 1.00 0.00 O ATOM 365 CG2 THR A 21 -6.673 3.443 3.964 1.00 0.00 C ATOM 0 H THR A 21 -4.393 2.624 3.467 1.00 0.00 H new ATOM 0 HA THR A 21 -4.328 2.382 6.264 1.00 0.00 H new ATOM 0 HB THR A 21 -5.214 4.373 5.218 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.312 4.460 6.252 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.275 4.346 3.860 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.988 3.364 3.120 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.327 2.571 3.983 1.00 0.00 H new ATOM 373 N LEU A 22 -6.227 0.259 4.721 1.00 0.00 N ATOM 374 CA LEU A 22 -7.103 -0.898 4.880 1.00 0.00 C ATOM 375 C LEU A 22 -6.470 -1.957 5.782 1.00 0.00 C ATOM 376 O LEU A 22 -7.143 -2.549 6.624 1.00 0.00 O ATOM 377 CB LEU A 22 -7.432 -1.487 3.501 1.00 0.00 C ATOM 378 CG LEU A 22 -7.491 -3.014 3.423 1.00 0.00 C ATOM 379 CD1 LEU A 22 -8.723 -3.547 4.140 1.00 0.00 C ATOM 380 CD2 LEU A 22 -7.477 -3.472 1.972 1.00 0.00 C ATOM 0 H LEU A 22 -5.871 0.389 3.774 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.025 -0.571 5.361 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -8.394 -1.089 3.177 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.685 -1.135 2.789 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.609 -3.415 3.922 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.742 -4.635 4.070 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.690 -3.251 5.189 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.620 -3.138 3.675 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.519 -4.560 1.934 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -8.340 -3.057 1.451 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.562 -3.127 1.490 1.00 0.00 H new ATOM 392 N GLU A 23 -5.177 -2.192 5.599 1.00 0.00 N ATOM 393 CA GLU A 23 -4.461 -3.187 6.390 1.00 0.00 C ATOM 394 C GLU A 23 -4.022 -2.620 7.738 1.00 0.00 C ATOM 395 O GLU A 23 -4.141 -3.282 8.773 1.00 0.00 O ATOM 396 CB GLU A 23 -3.245 -3.694 5.611 1.00 0.00 C ATOM 397 CG GLU A 23 -3.602 -4.653 4.487 1.00 0.00 C ATOM 398 CD GLU A 23 -4.227 -5.937 4.994 1.00 0.00 C ATOM 399 OE1 GLU A 23 -5.468 -5.982 5.127 1.00 0.00 O ATOM 400 OE2 GLU A 23 -3.476 -6.900 5.257 1.00 0.00 O ATOM 0 H GLU A 23 -4.602 -1.708 4.910 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.141 -4.017 6.583 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.709 -2.841 5.194 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.564 -4.192 6.301 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.293 -4.163 3.802 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.703 -4.891 3.918 1.00 0.00 H new ATOM 407 N LEU A 24 -3.523 -1.390 7.720 1.00 0.00 N ATOM 408 CA LEU A 24 -3.054 -0.734 8.936 1.00 0.00 C ATOM 409 C LEU A 24 -4.182 -0.547 9.949 1.00 0.00 C ATOM 410 O LEU A 24 -3.953 -0.626 11.155 1.00 0.00 O ATOM 411 CB LEU A 24 -2.426 0.620 8.598 1.00 0.00 C ATOM 412 CG LEU A 24 -1.210 0.566 7.670 1.00 0.00 C ATOM 413 CD1 LEU A 24 -0.748 1.972 7.319 1.00 0.00 C ATOM 414 CD2 LEU A 24 -0.077 -0.220 8.314 1.00 0.00 C ATOM 0 H LEU A 24 -3.432 -0.825 6.875 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.302 -1.380 9.389 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.187 1.249 8.136 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.131 1.107 9.528 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.502 0.056 6.752 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.117 1.916 6.659 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.555 2.505 6.816 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.475 2.504 8.231 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.778 -0.246 7.638 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.214 0.260 9.248 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.410 -1.238 8.518 1.00 0.00 H new ATOM 426 N GLU A 25 -5.397 -0.300 9.463 1.00 0.00 N ATOM 427 CA GLU A 25 -6.543 -0.097 10.348 1.00 0.00 C ATOM 428 C GLU A 25 -6.946 -1.397 11.037 1.00 0.00 C ATOM 429 O GLU A 25 -7.416 -1.385 12.175 1.00 0.00 O ATOM 430 CB GLU A 25 -7.734 0.473 9.572 1.00 0.00 C ATOM 431 CG GLU A 25 -8.348 -0.504 8.583 1.00 0.00 C ATOM 432 CD GLU A 25 -9.595 0.047 7.917 1.00 0.00 C ATOM 433 OE1 GLU A 25 -9.459 0.780 6.915 1.00 0.00 O ATOM 434 OE2 GLU A 25 -10.707 -0.253 8.400 1.00 0.00 O ATOM 0 H GLU A 25 -5.613 -0.236 8.468 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.244 0.620 11.113 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -8.500 0.787 10.281 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.412 1.365 9.035 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.612 -0.752 7.819 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -8.596 -1.431 9.100 1.00 0.00 H new ATOM 441 N LYS A 26 -6.763 -2.516 10.342 1.00 0.00 N ATOM 442 CA LYS A 26 -7.110 -3.821 10.892 1.00 0.00 C ATOM 443 C LYS A 26 -6.297 -4.118 12.146 1.00 0.00 C ATOM 444 O LYS A 26 -6.827 -4.630 13.133 1.00 0.00 O ATOM 445 CB LYS A 26 -6.883 -4.917 9.849 1.00 0.00 C ATOM 446 CG LYS A 26 -7.883 -4.888 8.705 1.00 0.00 C ATOM 447 CD LYS A 26 -9.283 -5.247 9.177 1.00 0.00 C ATOM 448 CE LYS A 26 -10.284 -5.208 8.034 1.00 0.00 C ATOM 449 NZ LYS A 26 -10.430 -3.838 7.470 1.00 0.00 N ATOM 0 H LYS A 26 -6.377 -2.545 9.398 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.166 -3.802 11.163 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.877 -4.817 9.443 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.933 -5.889 10.339 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.893 -3.895 8.255 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.570 -5.586 7.929 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.274 -6.243 9.620 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.594 -4.553 9.958 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.964 -5.892 7.248 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.253 -5.560 8.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.170 -3.840 6.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.694 -3.177 8.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.528 -3.538 7.048 1.00 0.00 H new ATOM 463 N GLU A 27 -5.007 -3.796 12.103 1.00 0.00 N ATOM 464 CA GLU A 27 -4.129 -4.030 13.244 1.00 0.00 C ATOM 465 C GLU A 27 -4.171 -2.855 14.216 1.00 0.00 C ATOM 466 O GLU A 27 -3.935 -3.019 15.412 1.00 0.00 O ATOM 467 CB GLU A 27 -2.694 -4.274 12.769 1.00 0.00 C ATOM 468 CG GLU A 27 -2.090 -3.099 12.017 1.00 0.00 C ATOM 469 CD GLU A 27 -0.697 -3.399 11.497 1.00 0.00 C ATOM 470 OE1 GLU A 27 0.243 -3.458 12.317 1.00 0.00 O ATOM 471 OE2 GLU A 27 -0.549 -3.579 10.269 1.00 0.00 O ATOM 0 H GLU A 27 -4.549 -3.375 11.295 1.00 0.00 H new ATOM 0 HA GLU A 27 -4.483 -4.918 13.768 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -2.069 -4.501 13.632 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.679 -5.153 12.124 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.738 -2.835 11.181 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.050 -2.232 12.676 1.00 0.00 H new ATOM 478 N PHE A 28 -4.482 -1.675 13.692 1.00 0.00 N ATOM 479 CA PHE A 28 -4.566 -0.460 14.499 1.00 0.00 C ATOM 480 C PHE A 28 -5.502 -0.654 15.691 1.00 0.00 C ATOM 481 O PHE A 28 -5.422 0.072 16.682 1.00 0.00 O ATOM 482 CB PHE A 28 -5.051 0.712 13.640 1.00 0.00 C ATOM 483 CG PHE A 28 -5.072 2.026 14.367 1.00 0.00 C ATOM 484 CD1 PHE A 28 -3.915 2.776 14.502 1.00 0.00 C ATOM 485 CD2 PHE A 28 -6.248 2.511 14.916 1.00 0.00 C ATOM 486 CE1 PHE A 28 -3.929 3.986 15.169 1.00 0.00 C ATOM 487 CE2 PHE A 28 -6.270 3.720 15.586 1.00 0.00 C ATOM 488 CZ PHE A 28 -5.108 4.459 15.713 1.00 0.00 C ATOM 0 H PHE A 28 -4.682 -1.532 12.702 1.00 0.00 H new ATOM 0 HA PHE A 28 -3.569 -0.239 14.880 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -4.406 0.801 12.766 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.054 0.493 13.275 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -2.990 2.410 14.081 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -7.158 1.938 14.819 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.020 4.561 15.265 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -7.193 4.087 16.010 1.00 0.00 H new ATOM 0 HZ PHE A 28 -5.122 5.404 16.236 1.00 0.00 H new ATOM 498 N LEU A 29 -6.394 -1.631 15.580 1.00 0.00 N ATOM 499 CA LEU A 29 -7.364 -1.908 16.632 1.00 0.00 C ATOM 500 C LEU A 29 -6.676 -2.318 17.922 1.00 0.00 C ATOM 501 O LEU A 29 -6.873 -1.706 18.972 1.00 0.00 O ATOM 502 CB LEU A 29 -8.327 -3.008 16.180 1.00 0.00 C ATOM 503 CG LEU A 29 -8.881 -2.843 14.762 1.00 0.00 C ATOM 504 CD1 LEU A 29 -9.822 -3.987 14.419 1.00 0.00 C ATOM 505 CD2 LEU A 29 -9.590 -1.505 14.616 1.00 0.00 C ATOM 0 H LEU A 29 -6.466 -2.246 14.770 1.00 0.00 H new ATOM 0 HA LEU A 29 -7.924 -0.993 16.824 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -7.814 -3.968 16.244 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -9.163 -3.047 16.878 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.045 -2.865 14.063 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -10.205 -3.852 13.408 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -9.283 -4.932 14.479 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -10.653 -3.998 15.124 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.976 -1.407 13.602 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -10.416 -1.451 15.326 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -8.887 -0.697 14.816 1.00 0.00 H new ATOM 517 N PHE A 30 -5.872 -3.360 17.829 1.00 0.00 N ATOM 518 CA PHE A 30 -5.146 -3.879 18.981 1.00 0.00 C ATOM 519 C PHE A 30 -3.670 -3.501 18.912 1.00 0.00 C ATOM 520 O PHE A 30 -3.137 -2.867 19.823 1.00 0.00 O ATOM 521 CB PHE A 30 -5.300 -5.400 19.049 1.00 0.00 C ATOM 522 CG PHE A 30 -4.978 -5.990 20.393 1.00 0.00 C ATOM 523 CD1 PHE A 30 -5.777 -5.717 21.492 1.00 0.00 C ATOM 524 CD2 PHE A 30 -3.882 -6.821 20.557 1.00 0.00 C ATOM 525 CE1 PHE A 30 -5.489 -6.261 22.729 1.00 0.00 C ATOM 526 CE2 PHE A 30 -3.589 -7.370 21.792 1.00 0.00 C ATOM 527 CZ PHE A 30 -4.394 -7.090 22.880 1.00 0.00 C ATOM 0 H PHE A 30 -5.702 -3.870 16.962 1.00 0.00 H new ATOM 0 HA PHE A 30 -5.567 -3.435 19.883 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -6.324 -5.663 18.785 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.651 -5.854 18.300 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -6.635 -5.071 21.380 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.249 -7.043 19.711 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -6.119 -6.038 23.577 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.732 -8.017 21.906 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.168 -7.518 23.845 1.00 0.00 H new ATOM 537 N ASN A 31 -3.039 -3.878 17.804 1.00 0.00 N ATOM 538 CA ASN A 31 -1.611 -3.620 17.559 1.00 0.00 C ATOM 539 C ASN A 31 -0.768 -3.690 18.834 1.00 0.00 C ATOM 540 O ASN A 31 0.272 -3.039 18.930 1.00 0.00 O ATOM 541 CB ASN A 31 -1.420 -2.256 16.903 1.00 0.00 C ATOM 542 CG ASN A 31 -1.914 -1.125 17.779 1.00 0.00 C ATOM 543 OD1 ASN A 31 -3.211 -0.853 17.709 1.00 0.00 O flip ATOM 544 ND2 ASN A 31 -1.143 -0.510 18.514 1.00 0.00 N flip ATOM 0 H ASN A 31 -3.501 -4.375 17.042 1.00 0.00 H new ATOM 0 HA ASN A 31 -1.266 -4.409 16.891 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -0.363 -2.106 16.681 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -1.951 -2.235 15.952 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -0.153 -0.755 18.534 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -1.494 0.245 19.103 1.00 0.00 H new ATOM 551 N MET A 32 -1.208 -4.482 19.806 1.00 0.00 N ATOM 552 CA MET A 32 -0.478 -4.621 21.055 1.00 0.00 C ATOM 553 C MET A 32 0.367 -5.888 21.039 1.00 0.00 C ATOM 554 O MET A 32 1.197 -6.104 21.923 1.00 0.00 O ATOM 555 CB MET A 32 -1.452 -4.648 22.233 1.00 0.00 C ATOM 556 CG MET A 32 -1.783 -3.272 22.795 1.00 0.00 C ATOM 557 SD MET A 32 -0.649 -2.751 24.101 1.00 0.00 S ATOM 558 CE MET A 32 0.833 -2.391 23.162 1.00 0.00 C ATOM 0 H MET A 32 -2.064 -5.034 19.751 1.00 0.00 H new ATOM 0 HA MET A 32 0.186 -3.764 21.168 1.00 0.00 H new ATOM 0 HB2 MET A 32 -2.376 -5.132 21.916 1.00 0.00 H new ATOM 0 HB3 MET A 32 -1.028 -5.261 23.028 1.00 0.00 H new ATOM 0 HG2 MET A 32 -1.759 -2.540 21.987 1.00 0.00 H new ATOM 0 HG3 MET A 32 -2.800 -3.281 23.187 1.00 0.00 H new ATOM 0 HE1 MET A 32 1.435 -1.658 23.699 1.00 0.00 H new ATOM 0 HE2 MET A 32 1.410 -3.306 23.028 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.557 -1.990 22.187 1.00 0.00 H new ATOM 568 N TYR A 33 0.150 -6.710 20.015 1.00 0.00 N ATOM 569 CA TYR A 33 0.876 -7.966 19.855 1.00 0.00 C ATOM 570 C TYR A 33 0.344 -8.738 18.652 1.00 0.00 C ATOM 571 O TYR A 33 -0.861 -8.959 18.529 1.00 0.00 O ATOM 572 CB TYR A 33 0.756 -8.828 21.115 1.00 0.00 C ATOM 573 CG TYR A 33 1.444 -10.169 21.002 1.00 0.00 C ATOM 574 CD1 TYR A 33 2.822 -10.277 21.139 1.00 0.00 C ATOM 575 CD2 TYR A 33 0.716 -11.325 20.755 1.00 0.00 C ATOM 576 CE1 TYR A 33 3.455 -11.502 21.037 1.00 0.00 C ATOM 577 CE2 TYR A 33 1.340 -12.553 20.653 1.00 0.00 C ATOM 578 CZ TYR A 33 2.710 -12.637 20.793 1.00 0.00 C ATOM 579 OH TYR A 33 3.335 -13.859 20.692 1.00 0.00 O ATOM 0 H TYR A 33 -0.530 -6.525 19.277 1.00 0.00 H new ATOM 0 HA TYR A 33 1.927 -7.729 19.692 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.179 -8.283 21.959 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.299 -8.989 21.335 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.408 -9.390 21.328 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.356 -11.263 20.641 1.00 0.00 H new ATOM 0 HE1 TYR A 33 4.527 -11.570 21.148 1.00 0.00 H new ATOM 0 HE2 TYR A 33 0.758 -13.443 20.465 1.00 0.00 H new ATOM 0 HH TYR A 33 2.667 -14.555 20.520 1.00 0.00 H new ATOM 589 N LEU A 34 1.247 -9.144 17.767 1.00 0.00 N ATOM 590 CA LEU A 34 0.862 -9.890 16.575 1.00 0.00 C ATOM 591 C LEU A 34 1.676 -11.170 16.440 1.00 0.00 C ATOM 592 O LEU A 34 2.582 -11.431 17.232 1.00 0.00 O ATOM 593 CB LEU A 34 1.046 -9.031 15.324 1.00 0.00 C ATOM 594 CG LEU A 34 0.096 -7.840 15.199 1.00 0.00 C ATOM 595 CD1 LEU A 34 0.412 -7.049 13.940 1.00 0.00 C ATOM 596 CD2 LEU A 34 -1.353 -8.306 15.184 1.00 0.00 C ATOM 0 H LEU A 34 2.248 -8.970 17.852 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.190 -10.157 16.677 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.071 -8.660 15.307 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.922 -9.666 14.447 1.00 0.00 H new ATOM 0 HG LEU A 34 0.236 -7.193 16.065 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.271 -6.203 13.861 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.438 -6.684 13.987 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.296 -7.692 13.068 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.012 -7.442 15.094 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.512 -8.973 14.337 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.574 -8.837 16.110 1.00 0.00 H new ATOM 608 N THR A 35 1.342 -11.961 15.427 1.00 0.00 N ATOM 609 CA THR A 35 2.037 -13.216 15.171 1.00 0.00 C ATOM 610 C THR A 35 2.674 -13.205 13.787 1.00 0.00 C ATOM 611 O THR A 35 2.401 -12.320 12.976 1.00 0.00 O ATOM 612 CB THR A 35 1.085 -14.422 15.286 1.00 0.00 C ATOM 613 OG1 THR A 35 1.801 -15.639 15.042 1.00 0.00 O ATOM 614 CG2 THR A 35 -0.069 -14.300 14.299 1.00 0.00 C ATOM 0 H THR A 35 0.592 -11.754 14.768 1.00 0.00 H new ATOM 0 HA THR A 35 2.815 -13.315 15.928 1.00 0.00 H new ATOM 0 HB THR A 35 0.677 -14.437 16.297 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.188 -16.400 15.119 1.00 0.00 H new ATOM 0 HG21 THR A 35 -0.727 -15.163 14.400 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.631 -13.389 14.507 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.324 -14.260 13.283 1.00 0.00 H new ATOM 622 N ARG A 36 3.524 -14.190 13.523 1.00 0.00 N ATOM 623 CA ARG A 36 4.201 -14.289 12.237 1.00 0.00 C ATOM 624 C ARG A 36 3.190 -14.421 11.104 1.00 0.00 C ATOM 625 O ARG A 36 3.389 -13.888 10.013 1.00 0.00 O ATOM 626 CB ARG A 36 5.151 -15.486 12.234 1.00 0.00 C ATOM 627 CG ARG A 36 6.185 -15.443 11.121 1.00 0.00 C ATOM 628 CD ARG A 36 7.250 -16.513 11.307 1.00 0.00 C ATOM 629 NE ARG A 36 8.272 -16.453 10.264 1.00 0.00 N ATOM 630 CZ ARG A 36 9.450 -17.066 10.346 1.00 0.00 C ATOM 631 NH1 ARG A 36 9.753 -17.791 11.415 1.00 0.00 N ATOM 632 NH2 ARG A 36 10.327 -16.954 9.357 1.00 0.00 N ATOM 0 H ARG A 36 3.760 -14.931 14.183 1.00 0.00 H new ATOM 0 HA ARG A 36 4.777 -13.377 12.081 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.665 -15.533 13.194 1.00 0.00 H new ATOM 0 HB3 ARG A 36 4.567 -16.402 12.140 1.00 0.00 H new ATOM 0 HG2 ARG A 36 5.692 -15.583 10.159 1.00 0.00 H new ATOM 0 HG3 ARG A 36 6.656 -14.460 11.098 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.720 -16.391 12.283 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.781 -17.497 11.299 1.00 0.00 H new ATOM 0 HE ARG A 36 8.071 -15.910 9.425 1.00 0.00 H new ATOM 0 HH11 ARG A 36 9.082 -17.880 12.178 1.00 0.00 H new ATOM 0 HH12 ARG A 36 10.657 -18.259 11.474 1.00 0.00 H new ATOM 0 HH21 ARG A 36 10.098 -16.398 8.533 1.00 0.00 H new ATOM 0 HH22 ARG A 36 11.230 -17.424 9.420 1.00 0.00 H new ATOM 646 N ASP A 37 2.101 -15.131 11.378 1.00 0.00 N ATOM 647 CA ASP A 37 1.049 -15.340 10.388 1.00 0.00 C ATOM 648 C ASP A 37 0.413 -14.017 9.964 1.00 0.00 C ATOM 649 O ASP A 37 0.104 -13.815 8.790 1.00 0.00 O ATOM 650 CB ASP A 37 -0.021 -16.277 10.948 1.00 0.00 C ATOM 651 CG ASP A 37 0.531 -17.651 11.279 1.00 0.00 C ATOM 652 OD1 ASP A 37 1.105 -17.812 12.376 1.00 0.00 O ATOM 653 OD2 ASP A 37 0.392 -18.565 10.438 1.00 0.00 O ATOM 0 H ASP A 37 1.923 -15.573 12.280 1.00 0.00 H new ATOM 0 HA ASP A 37 1.503 -15.795 9.507 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -0.453 -15.836 11.846 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -0.828 -16.378 10.222 1.00 0.00 H new ATOM 658 N ARG A 38 0.224 -13.117 10.926 1.00 0.00 N ATOM 659 CA ARG A 38 -0.378 -11.814 10.651 1.00 0.00 C ATOM 660 C ARG A 38 0.616 -10.878 9.972 1.00 0.00 C ATOM 661 O ARG A 38 0.356 -10.366 8.885 1.00 0.00 O ATOM 662 CB ARG A 38 -0.879 -11.176 11.948 1.00 0.00 C ATOM 663 CG ARG A 38 -2.363 -11.387 12.203 1.00 0.00 C ATOM 664 CD ARG A 38 -3.214 -10.601 11.217 1.00 0.00 C ATOM 665 NE ARG A 38 -4.640 -10.736 11.495 1.00 0.00 N ATOM 666 CZ ARG A 38 -5.595 -10.238 10.715 1.00 0.00 C ATOM 667 NH1 ARG A 38 -5.277 -9.578 9.610 1.00 0.00 N ATOM 668 NH2 ARG A 38 -6.871 -10.399 11.040 1.00 0.00 N ATOM 0 H ARG A 38 0.479 -13.266 11.902 1.00 0.00 H new ATOM 0 HA ARG A 38 -1.219 -11.973 9.976 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.314 -11.586 12.785 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.674 -10.106 11.918 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.600 -12.448 12.125 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.606 -11.080 13.220 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.935 -9.548 11.257 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.008 -10.947 10.204 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.920 -11.241 12.336 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.297 -9.451 9.356 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.012 -9.197 9.014 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.121 -10.905 11.889 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.602 -10.016 10.441 1.00 0.00 H new ATOM 682 N ARG A 39 1.752 -10.658 10.624 1.00 0.00 N ATOM 683 CA ARG A 39 2.788 -9.777 10.095 1.00 0.00 C ATOM 684 C ARG A 39 3.161 -10.151 8.663 1.00 0.00 C ATOM 685 O ARG A 39 3.541 -9.292 7.870 1.00 0.00 O ATOM 686 CB ARG A 39 4.032 -9.836 10.985 1.00 0.00 C ATOM 687 CG ARG A 39 3.766 -9.462 12.434 1.00 0.00 C ATOM 688 CD ARG A 39 4.993 -9.692 13.301 1.00 0.00 C ATOM 689 NE ARG A 39 4.739 -9.380 14.706 1.00 0.00 N ATOM 690 CZ ARG A 39 5.477 -9.844 15.712 1.00 0.00 C ATOM 691 NH1 ARG A 39 6.511 -10.640 15.470 1.00 0.00 N ATOM 692 NH2 ARG A 39 5.181 -9.511 16.961 1.00 0.00 N ATOM 0 H ARG A 39 1.980 -11.080 11.524 1.00 0.00 H new ATOM 0 HA ARG A 39 2.391 -8.762 10.088 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.446 -10.844 10.949 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.790 -9.166 10.579 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.469 -8.415 12.492 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.933 -10.052 12.816 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.310 -10.731 13.212 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.815 -9.076 12.936 1.00 0.00 H new ATOM 0 HE ARG A 39 3.951 -8.772 14.929 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.742 -10.898 14.511 1.00 0.00 H new ATOM 0 HH12 ARG A 39 7.074 -10.994 16.243 1.00 0.00 H new ATOM 0 HH21 ARG A 39 4.387 -8.899 17.151 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.747 -9.867 17.731 1.00 0.00 H new ATOM 706 N TYR A 40 3.044 -11.435 8.337 1.00 0.00 N ATOM 707 CA TYR A 40 3.383 -11.919 7.001 1.00 0.00 C ATOM 708 C TYR A 40 2.300 -11.579 5.980 1.00 0.00 C ATOM 709 O TYR A 40 2.567 -10.904 4.987 1.00 0.00 O ATOM 710 CB TYR A 40 3.607 -13.432 7.030 1.00 0.00 C ATOM 711 CG TYR A 40 3.970 -14.017 5.683 1.00 0.00 C ATOM 712 CD1 TYR A 40 5.197 -13.742 5.092 1.00 0.00 C ATOM 713 CD2 TYR A 40 3.085 -14.845 5.003 1.00 0.00 C ATOM 714 CE1 TYR A 40 5.531 -14.273 3.861 1.00 0.00 C ATOM 715 CE2 TYR A 40 3.412 -15.380 3.772 1.00 0.00 C ATOM 716 CZ TYR A 40 4.636 -15.093 3.206 1.00 0.00 C ATOM 717 OH TYR A 40 4.965 -15.624 1.980 1.00 0.00 O ATOM 0 H TYR A 40 2.718 -12.158 8.978 1.00 0.00 H new ATOM 0 HA TYR A 40 4.301 -11.417 6.695 1.00 0.00 H new ATOM 0 HB2 TYR A 40 4.401 -13.660 7.741 1.00 0.00 H new ATOM 0 HB3 TYR A 40 2.702 -13.918 7.396 1.00 0.00 H new ATOM 0 HD1 TYR A 40 5.901 -13.103 5.603 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.126 -15.074 5.444 1.00 0.00 H new ATOM 0 HE1 TYR A 40 6.488 -14.047 3.414 1.00 0.00 H new ATOM 0 HE2 TYR A 40 2.712 -16.020 3.255 1.00 0.00 H new ATOM 0 HH TYR A 40 4.226 -16.180 1.655 1.00 0.00 H new ATOM 727 N GLU A 41 1.083 -12.053 6.227 1.00 0.00 N ATOM 728 CA GLU A 41 -0.036 -11.810 5.317 1.00 0.00 C ATOM 729 C GLU A 41 -0.222 -10.321 5.038 1.00 0.00 C ATOM 730 O GLU A 41 -0.496 -9.925 3.906 1.00 0.00 O ATOM 731 CB GLU A 41 -1.328 -12.400 5.888 1.00 0.00 C ATOM 732 CG GLU A 41 -1.770 -11.760 7.195 1.00 0.00 C ATOM 733 CD GLU A 41 -3.102 -12.293 7.685 1.00 0.00 C ATOM 734 OE1 GLU A 41 -4.148 -11.765 7.250 1.00 0.00 O ATOM 735 OE2 GLU A 41 -3.101 -13.237 8.501 1.00 0.00 O ATOM 0 H GLU A 41 0.844 -12.608 7.049 1.00 0.00 H new ATOM 0 HA GLU A 41 0.197 -12.303 4.373 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.124 -12.288 5.152 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.189 -13.469 6.047 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -1.010 -11.936 7.956 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.842 -10.681 7.060 1.00 0.00 H new ATOM 742 N VAL A 42 -0.071 -9.501 6.072 1.00 0.00 N ATOM 743 CA VAL A 42 -0.233 -8.059 5.928 1.00 0.00 C ATOM 744 C VAL A 42 0.952 -7.441 5.194 1.00 0.00 C ATOM 745 O VAL A 42 0.822 -6.400 4.550 1.00 0.00 O ATOM 746 CB VAL A 42 -0.401 -7.371 7.300 1.00 0.00 C ATOM 747 CG1 VAL A 42 -1.514 -8.034 8.094 1.00 0.00 C ATOM 748 CG2 VAL A 42 0.906 -7.393 8.081 1.00 0.00 C ATOM 0 H VAL A 42 0.163 -9.809 7.016 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.137 -7.899 5.341 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.674 -6.330 7.129 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.619 -7.537 9.058 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.451 -7.957 7.542 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.272 -9.085 8.252 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.763 -6.903 9.044 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.216 -8.425 8.242 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.676 -6.867 7.517 1.00 0.00 H new ATOM 758 N ALA A 43 2.108 -8.090 5.295 1.00 0.00 N ATOM 759 CA ALA A 43 3.320 -7.607 4.644 1.00 0.00 C ATOM 760 C ALA A 43 3.361 -8.024 3.180 1.00 0.00 C ATOM 761 O ALA A 43 3.993 -7.367 2.352 1.00 0.00 O ATOM 762 CB ALA A 43 4.545 -8.127 5.375 1.00 0.00 C ATOM 0 H ALA A 43 2.230 -8.954 5.823 1.00 0.00 H new ATOM 0 HA ALA A 43 3.317 -6.518 4.682 1.00 0.00 H new ATOM 0 HB1 ALA A 43 5.446 -7.761 4.882 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.529 -7.777 6.407 1.00 0.00 H new ATOM 0 HB3 ALA A 43 4.541 -9.217 5.362 1.00 0.00 H new ATOM 768 N ARG A 44 2.683 -9.121 2.868 1.00 0.00 N ATOM 769 CA ARG A 44 2.639 -9.636 1.509 1.00 0.00 C ATOM 770 C ARG A 44 1.692 -8.814 0.643 1.00 0.00 C ATOM 771 O ARG A 44 1.893 -8.683 -0.563 1.00 0.00 O ATOM 772 CB ARG A 44 2.201 -11.101 1.521 1.00 0.00 C ATOM 773 CG ARG A 44 3.291 -12.061 1.968 1.00 0.00 C ATOM 774 CD ARG A 44 4.418 -12.136 0.950 1.00 0.00 C ATOM 775 NE ARG A 44 3.949 -12.608 -0.351 1.00 0.00 N ATOM 776 CZ ARG A 44 4.674 -12.546 -1.464 1.00 0.00 C ATOM 777 NH1 ARG A 44 5.900 -12.040 -1.432 1.00 0.00 N ATOM 778 NH2 ARG A 44 4.175 -12.991 -2.609 1.00 0.00 N ATOM 0 H ARG A 44 2.154 -9.673 3.543 1.00 0.00 H new ATOM 0 HA ARG A 44 3.639 -9.563 1.082 1.00 0.00 H new ATOM 0 HB2 ARG A 44 1.341 -11.208 2.182 1.00 0.00 H new ATOM 0 HB3 ARG A 44 1.871 -11.381 0.521 1.00 0.00 H new ATOM 0 HG2 ARG A 44 3.689 -11.739 2.930 1.00 0.00 H new ATOM 0 HG3 ARG A 44 2.865 -13.054 2.115 1.00 0.00 H new ATOM 0 HD2 ARG A 44 4.871 -11.151 0.837 1.00 0.00 H new ATOM 0 HD3 ARG A 44 5.196 -12.804 1.319 1.00 0.00 H new ATOM 0 HE ARG A 44 3.012 -13.008 -0.409 1.00 0.00 H new ATOM 0 HH11 ARG A 44 6.288 -11.698 -0.553 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.455 -11.993 -2.287 1.00 0.00 H new ATOM 0 HH21 ARG A 44 3.233 -13.382 -2.637 1.00 0.00 H new ATOM 0 HH22 ARG A 44 4.733 -12.942 -3.462 1.00 0.00 H new ATOM 792 N VAL A 45 0.659 -8.261 1.270 1.00 0.00 N ATOM 793 CA VAL A 45 -0.325 -7.455 0.559 1.00 0.00 C ATOM 794 C VAL A 45 0.100 -5.992 0.494 1.00 0.00 C ATOM 795 O VAL A 45 -0.198 -5.291 -0.473 1.00 0.00 O ATOM 796 CB VAL A 45 -1.713 -7.562 1.220 1.00 0.00 C ATOM 797 CG1 VAL A 45 -2.108 -9.020 1.372 1.00 0.00 C ATOM 798 CG2 VAL A 45 -1.730 -6.859 2.569 1.00 0.00 C ATOM 0 H VAL A 45 0.482 -8.357 2.270 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.387 -7.846 -0.456 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.440 -7.067 0.576 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -3.090 -9.084 1.840 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -2.143 -9.492 0.390 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -1.375 -9.532 1.995 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.721 -6.949 3.014 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -0.993 -7.318 3.228 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.488 -5.805 2.433 1.00 0.00 H new ATOM 808 N LEU A 46 0.796 -5.536 1.530 1.00 0.00 N ATOM 809 CA LEU A 46 1.265 -4.156 1.587 1.00 0.00 C ATOM 810 C LEU A 46 2.653 -4.030 0.964 1.00 0.00 C ATOM 811 O LEU A 46 3.220 -2.939 0.903 1.00 0.00 O ATOM 812 CB LEU A 46 1.290 -3.661 3.037 1.00 0.00 C ATOM 813 CG LEU A 46 -0.067 -3.613 3.739 1.00 0.00 C ATOM 814 CD1 LEU A 46 0.103 -3.144 5.175 1.00 0.00 C ATOM 815 CD2 LEU A 46 -1.027 -2.700 2.987 1.00 0.00 C ATOM 0 H LEU A 46 1.048 -6.101 2.341 1.00 0.00 H new ATOM 0 HA LEU A 46 0.573 -3.537 1.015 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.954 -4.307 3.612 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.724 -2.661 3.054 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.490 -4.617 3.748 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.870 -3.114 5.665 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.757 -3.834 5.708 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.544 -2.147 5.182 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.987 -2.679 3.502 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.614 -1.692 2.947 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.167 -3.075 1.973 1.00 0.00 H new ATOM 827 N ASN A 47 3.191 -5.158 0.502 1.00 0.00 N ATOM 828 CA ASN A 47 4.513 -5.190 -0.122 1.00 0.00 C ATOM 829 C ASN A 47 5.580 -4.678 0.838 1.00 0.00 C ATOM 830 O ASN A 47 6.576 -4.086 0.423 1.00 0.00 O ATOM 831 CB ASN A 47 4.519 -4.361 -1.408 1.00 0.00 C ATOM 832 CG ASN A 47 3.571 -4.912 -2.455 1.00 0.00 C ATOM 833 OD1 ASN A 47 3.315 -6.115 -2.506 1.00 0.00 O ATOM 834 ND2 ASN A 47 3.046 -4.031 -3.298 1.00 0.00 N ATOM 0 H ASN A 47 2.729 -6.066 0.549 1.00 0.00 H new ATOM 0 HA ASN A 47 4.743 -6.226 -0.371 1.00 0.00 H new ATOM 0 HB2 ASN A 47 4.242 -3.333 -1.176 1.00 0.00 H new ATOM 0 HB3 ASN A 47 5.530 -4.334 -1.815 1.00 0.00 H new ATOM 0 HD21 ASN A 47 2.402 -4.342 -4.025 1.00 0.00 H new ATOM 0 HD22 ASN A 47 3.287 -3.043 -3.218 1.00 0.00 H new ATOM 841 N LEU A 48 5.365 -4.922 2.125 1.00 0.00 N ATOM 842 CA LEU A 48 6.298 -4.492 3.158 1.00 0.00 C ATOM 843 C LEU A 48 6.958 -5.694 3.822 1.00 0.00 C ATOM 844 O LEU A 48 6.686 -6.839 3.463 1.00 0.00 O ATOM 845 CB LEU A 48 5.571 -3.650 4.208 1.00 0.00 C ATOM 846 CG LEU A 48 4.671 -2.547 3.646 1.00 0.00 C ATOM 847 CD1 LEU A 48 4.053 -1.737 4.774 1.00 0.00 C ATOM 848 CD2 LEU A 48 5.453 -1.644 2.704 1.00 0.00 C ATOM 0 H LEU A 48 4.547 -5.418 2.479 1.00 0.00 H new ATOM 0 HA LEU A 48 7.073 -3.886 2.689 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.965 -4.312 4.826 1.00 0.00 H new ATOM 0 HB3 LEU A 48 6.313 -3.193 4.863 1.00 0.00 H new ATOM 0 HG LEU A 48 3.867 -3.016 3.079 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.416 -0.957 4.356 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.455 -2.392 5.408 1.00 0.00 H new ATOM 0 HD13 LEU A 48 4.844 -1.279 5.369 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.795 -0.867 2.315 1.00 0.00 H new ATOM 0 HD22 LEU A 48 6.280 -1.183 3.245 1.00 0.00 H new ATOM 0 HD23 LEU A 48 5.845 -2.235 1.876 1.00 0.00 H new ATOM 860 N THR A 49 7.839 -5.426 4.781 1.00 0.00 N ATOM 861 CA THR A 49 8.529 -6.489 5.501 1.00 0.00 C ATOM 862 C THR A 49 7.756 -6.880 6.757 1.00 0.00 C ATOM 863 O THR A 49 6.988 -6.083 7.297 1.00 0.00 O ATOM 864 CB THR A 49 9.957 -6.072 5.896 1.00 0.00 C ATOM 865 OG1 THR A 49 10.615 -5.457 4.781 1.00 0.00 O ATOM 866 CG2 THR A 49 10.766 -7.275 6.363 1.00 0.00 C ATOM 0 H THR A 49 8.091 -4.483 5.077 1.00 0.00 H new ATOM 0 HA THR A 49 8.589 -7.344 4.828 1.00 0.00 H new ATOM 0 HB THR A 49 9.886 -5.359 6.718 1.00 0.00 H new ATOM 0 HG1 THR A 49 11.522 -5.193 5.041 1.00 0.00 H new ATOM 0 HG21 THR A 49 11.771 -6.954 6.636 1.00 0.00 H new ATOM 0 HG22 THR A 49 10.281 -7.726 7.229 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.826 -8.008 5.558 1.00 0.00 H new ATOM 874 N GLU A 50 7.965 -8.107 7.218 1.00 0.00 N ATOM 875 CA GLU A 50 7.283 -8.611 8.405 1.00 0.00 C ATOM 876 C GLU A 50 7.737 -7.878 9.666 1.00 0.00 C ATOM 877 O GLU A 50 6.938 -7.623 10.566 1.00 0.00 O ATOM 878 CB GLU A 50 7.543 -10.110 8.563 1.00 0.00 C ATOM 879 CG GLU A 50 7.179 -10.925 7.333 1.00 0.00 C ATOM 880 CD GLU A 50 7.533 -12.391 7.480 1.00 0.00 C ATOM 881 OE1 GLU A 50 8.672 -12.765 7.127 1.00 0.00 O ATOM 882 OE2 GLU A 50 6.674 -13.166 7.949 1.00 0.00 O ATOM 0 H GLU A 50 8.604 -8.774 6.786 1.00 0.00 H new ATOM 0 HA GLU A 50 6.215 -8.434 8.274 1.00 0.00 H new ATOM 0 HB2 GLU A 50 8.597 -10.265 8.792 1.00 0.00 H new ATOM 0 HB3 GLU A 50 6.974 -10.481 9.415 1.00 0.00 H new ATOM 0 HG2 GLU A 50 6.110 -10.830 7.142 1.00 0.00 H new ATOM 0 HG3 GLU A 50 7.695 -10.516 6.465 1.00 0.00 H new ATOM 889 N ARG A 51 9.023 -7.550 9.728 1.00 0.00 N ATOM 890 CA ARG A 51 9.581 -6.861 10.887 1.00 0.00 C ATOM 891 C ARG A 51 9.416 -5.346 10.784 1.00 0.00 C ATOM 892 O ARG A 51 9.235 -4.666 11.793 1.00 0.00 O ATOM 893 CB ARG A 51 11.060 -7.210 11.043 1.00 0.00 C ATOM 894 CG ARG A 51 11.317 -8.697 11.222 1.00 0.00 C ATOM 895 CD ARG A 51 12.796 -8.987 11.396 1.00 0.00 C ATOM 896 NE ARG A 51 13.069 -10.420 11.466 1.00 0.00 N ATOM 897 CZ ARG A 51 13.987 -11.033 10.724 1.00 0.00 C ATOM 898 NH1 ARG A 51 14.711 -10.341 9.854 1.00 0.00 N ATOM 899 NH2 ARG A 51 14.181 -12.338 10.851 1.00 0.00 N ATOM 0 H ARG A 51 9.698 -7.750 8.990 1.00 0.00 H new ATOM 0 HA ARG A 51 9.029 -7.197 11.765 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.602 -6.859 10.165 1.00 0.00 H new ATOM 0 HB3 ARG A 51 11.463 -6.674 11.902 1.00 0.00 H new ATOM 0 HG2 ARG A 51 10.769 -9.060 12.091 1.00 0.00 H new ATOM 0 HG3 ARG A 51 10.938 -9.240 10.356 1.00 0.00 H new ATOM 0 HD2 ARG A 51 13.351 -8.553 10.564 1.00 0.00 H new ATOM 0 HD3 ARG A 51 13.155 -8.505 12.305 1.00 0.00 H new ATOM 0 HE ARG A 51 12.525 -10.982 12.121 1.00 0.00 H new ATOM 0 HH11 ARG A 51 14.564 -9.337 9.753 1.00 0.00 H new ATOM 0 HH12 ARG A 51 15.414 -10.813 9.286 1.00 0.00 H new ATOM 0 HH21 ARG A 51 13.626 -12.874 11.518 1.00 0.00 H new ATOM 0 HH22 ARG A 51 14.885 -12.807 10.281 1.00 0.00 H new ATOM 913 N GLN A 52 9.480 -4.822 9.565 1.00 0.00 N ATOM 914 CA GLN A 52 9.355 -3.383 9.346 1.00 0.00 C ATOM 915 C GLN A 52 7.967 -2.870 9.724 1.00 0.00 C ATOM 916 O GLN A 52 7.820 -1.725 10.151 1.00 0.00 O ATOM 917 CB GLN A 52 9.657 -3.038 7.887 1.00 0.00 C ATOM 918 CG GLN A 52 11.116 -3.239 7.505 1.00 0.00 C ATOM 919 CD GLN A 52 12.062 -2.377 8.320 1.00 0.00 C ATOM 920 OE1 GLN A 52 11.593 -1.202 8.730 1.00 0.00 O flip ATOM 921 NE2 GLN A 52 13.203 -2.759 8.576 1.00 0.00 N flip ATOM 0 H GLN A 52 9.617 -5.369 8.715 1.00 0.00 H new ATOM 0 HA GLN A 52 10.082 -2.891 9.992 1.00 0.00 H new ATOM 0 HB2 GLN A 52 9.032 -3.653 7.240 1.00 0.00 H new ATOM 0 HB3 GLN A 52 9.381 -2.000 7.703 1.00 0.00 H new ATOM 0 HG2 GLN A 52 11.381 -4.288 7.639 1.00 0.00 H new ATOM 0 HG3 GLN A 52 11.244 -3.011 6.447 1.00 0.00 H new ATOM 0 HE21 GLN A 52 13.523 -3.668 8.242 1.00 0.00 H new ATOM 0 HE22 GLN A 52 13.829 -2.167 9.122 1.00 0.00 H new ATOM 930 N VAL A 53 6.954 -3.716 9.571 1.00 0.00 N ATOM 931 CA VAL A 53 5.585 -3.324 9.892 1.00 0.00 C ATOM 932 C VAL A 53 5.347 -3.277 11.403 1.00 0.00 C ATOM 933 O VAL A 53 4.731 -2.340 11.910 1.00 0.00 O ATOM 934 CB VAL A 53 4.559 -4.275 9.241 1.00 0.00 C ATOM 935 CG1 VAL A 53 4.800 -5.712 9.674 1.00 0.00 C ATOM 936 CG2 VAL A 53 3.137 -3.842 9.574 1.00 0.00 C ATOM 0 H VAL A 53 7.053 -4.672 9.229 1.00 0.00 H new ATOM 0 HA VAL A 53 5.447 -2.322 9.486 1.00 0.00 H new ATOM 0 HB VAL A 53 4.688 -4.223 8.160 1.00 0.00 H new ATOM 0 HG11 VAL A 53 4.064 -6.363 9.202 1.00 0.00 H new ATOM 0 HG12 VAL A 53 5.802 -6.019 9.374 1.00 0.00 H new ATOM 0 HG13 VAL A 53 4.707 -5.786 10.758 1.00 0.00 H new ATOM 0 HG21 VAL A 53 2.429 -4.526 9.105 1.00 0.00 H new ATOM 0 HG22 VAL A 53 2.995 -3.858 10.655 1.00 0.00 H new ATOM 0 HG23 VAL A 53 2.967 -2.832 9.201 1.00 0.00 H new ATOM 946 N LYS A 54 5.843 -4.283 12.119 1.00 0.00 N ATOM 947 CA LYS A 54 5.668 -4.349 13.566 1.00 0.00 C ATOM 948 C LYS A 54 6.494 -3.280 14.278 1.00 0.00 C ATOM 949 O LYS A 54 5.987 -2.575 15.151 1.00 0.00 O ATOM 950 CB LYS A 54 6.043 -5.740 14.087 1.00 0.00 C ATOM 951 CG LYS A 54 7.471 -6.150 13.777 1.00 0.00 C ATOM 952 CD LYS A 54 7.779 -7.532 14.326 1.00 0.00 C ATOM 953 CE LYS A 54 9.275 -7.759 14.429 1.00 0.00 C ATOM 954 NZ LYS A 54 9.599 -9.115 14.949 1.00 0.00 N ATOM 0 H LYS A 54 6.368 -5.062 11.721 1.00 0.00 H new ATOM 0 HA LYS A 54 4.616 -4.160 13.781 1.00 0.00 H new ATOM 0 HB2 LYS A 54 5.895 -5.765 15.167 1.00 0.00 H new ATOM 0 HB3 LYS A 54 5.363 -6.474 13.655 1.00 0.00 H new ATOM 0 HG2 LYS A 54 7.628 -6.141 12.698 1.00 0.00 H new ATOM 0 HG3 LYS A 54 8.162 -5.424 14.206 1.00 0.00 H new ATOM 0 HD2 LYS A 54 7.322 -7.646 15.309 1.00 0.00 H new ATOM 0 HD3 LYS A 54 7.337 -8.290 13.680 1.00 0.00 H new ATOM 0 HE2 LYS A 54 9.730 -7.629 13.447 1.00 0.00 H new ATOM 0 HE3 LYS A 54 9.712 -7.006 15.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 10.631 -9.228 15.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 9.187 -9.231 15.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 9.205 -9.835 14.310 1.00 0.00 H new ATOM 968 N ILE A 55 7.762 -3.163 13.902 1.00 0.00 N ATOM 969 CA ILE A 55 8.653 -2.182 14.511 1.00 0.00 C ATOM 970 C ILE A 55 8.153 -0.759 14.270 1.00 0.00 C ATOM 971 O ILE A 55 8.383 0.136 15.085 1.00 0.00 O ATOM 972 CB ILE A 55 10.092 -2.321 13.969 1.00 0.00 C ATOM 973 CG1 ILE A 55 10.645 -3.712 14.289 1.00 0.00 C ATOM 974 CG2 ILE A 55 10.993 -1.240 14.554 1.00 0.00 C ATOM 975 CD1 ILE A 55 11.985 -3.999 13.646 1.00 0.00 C ATOM 0 H ILE A 55 8.197 -3.735 13.178 1.00 0.00 H new ATOM 0 HA ILE A 55 8.660 -2.378 15.583 1.00 0.00 H new ATOM 0 HB ILE A 55 10.069 -2.196 12.886 1.00 0.00 H new ATOM 0 HG12 ILE A 55 10.742 -3.815 15.370 1.00 0.00 H new ATOM 0 HG13 ILE A 55 9.926 -4.463 13.960 1.00 0.00 H new ATOM 0 HG21 ILE A 55 12.003 -1.355 14.160 1.00 0.00 H new ATOM 0 HG22 ILE A 55 10.607 -0.258 14.281 1.00 0.00 H new ATOM 0 HG23 ILE A 55 11.015 -1.333 15.640 1.00 0.00 H new ATOM 0 HD11 ILE A 55 12.312 -5.002 13.919 1.00 0.00 H new ATOM 0 HD12 ILE A 55 11.891 -3.930 12.562 1.00 0.00 H new ATOM 0 HD13 ILE A 55 12.719 -3.272 13.994 1.00 0.00 H new ATOM 987 N TRP A 56 7.462 -0.559 13.152 1.00 0.00 N ATOM 988 CA TRP A 56 6.933 0.756 12.808 1.00 0.00 C ATOM 989 C TRP A 56 5.897 1.215 13.832 1.00 0.00 C ATOM 990 O TRP A 56 5.994 2.316 14.373 1.00 0.00 O ATOM 991 CB TRP A 56 6.312 0.733 11.409 1.00 0.00 C ATOM 992 CG TRP A 56 5.915 2.090 10.910 1.00 0.00 C ATOM 993 CD1 TRP A 56 6.742 3.152 10.678 1.00 0.00 C ATOM 994 CD2 TRP A 56 4.594 2.529 10.575 1.00 0.00 C ATOM 995 NE1 TRP A 56 6.015 4.225 10.222 1.00 0.00 N ATOM 996 CE2 TRP A 56 4.694 3.867 10.150 1.00 0.00 C ATOM 997 CE3 TRP A 56 3.336 1.921 10.593 1.00 0.00 C ATOM 998 CZ2 TRP A 56 3.583 4.607 9.748 1.00 0.00 C ATOM 999 CZ3 TRP A 56 2.235 2.655 10.193 1.00 0.00 C ATOM 1000 CH2 TRP A 56 2.365 3.985 9.775 1.00 0.00 C ATOM 0 H TRP A 56 7.256 -1.289 12.470 1.00 0.00 H new ATOM 0 HA TRP A 56 7.762 1.464 12.817 1.00 0.00 H new ATOM 0 HB2 TRP A 56 7.024 0.292 10.711 1.00 0.00 H new ATOM 0 HB3 TRP A 56 5.434 0.087 11.420 1.00 0.00 H new ATOM 0 HD1 TRP A 56 7.811 3.149 10.831 1.00 0.00 H new ATOM 0 HE1 TRP A 56 6.396 5.139 9.977 1.00 0.00 H new ATOM 0 HE3 TRP A 56 3.226 0.896 10.914 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 3.680 5.634 9.427 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 1.258 2.195 10.203 1.00 0.00 H new ATOM 0 HH2 TRP A 56 1.485 4.531 9.468 1.00 0.00 H new ATOM 1011 N PHE A 57 4.906 0.365 14.093 1.00 0.00 N ATOM 1012 CA PHE A 57 3.854 0.691 15.053 1.00 0.00 C ATOM 1013 C PHE A 57 4.422 0.866 16.459 1.00 0.00 C ATOM 1014 O PHE A 57 4.020 1.774 17.189 1.00 0.00 O ATOM 1015 CB PHE A 57 2.776 -0.394 15.061 1.00 0.00 C ATOM 1016 CG PHE A 57 1.760 -0.245 13.964 1.00 0.00 C ATOM 1017 CD1 PHE A 57 2.020 -0.723 12.691 1.00 0.00 C ATOM 1018 CD2 PHE A 57 0.543 0.371 14.210 1.00 0.00 C ATOM 1019 CE1 PHE A 57 1.085 -0.590 11.682 1.00 0.00 C ATOM 1020 CE2 PHE A 57 -0.396 0.508 13.204 1.00 0.00 C ATOM 1021 CZ PHE A 57 -0.125 0.027 11.939 1.00 0.00 C ATOM 0 H PHE A 57 4.810 -0.551 13.655 1.00 0.00 H new ATOM 0 HA PHE A 57 3.407 1.635 14.742 1.00 0.00 H new ATOM 0 HB2 PHE A 57 3.254 -1.369 14.971 1.00 0.00 H new ATOM 0 HB3 PHE A 57 2.264 -0.378 16.023 1.00 0.00 H new ATOM 0 HD1 PHE A 57 2.964 -1.205 12.484 1.00 0.00 H new ATOM 0 HD2 PHE A 57 0.326 0.748 15.198 1.00 0.00 H new ATOM 0 HE1 PHE A 57 1.300 -0.968 10.693 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -1.340 0.991 13.408 1.00 0.00 H new ATOM 0 HZ PHE A 57 -0.857 0.132 11.152 1.00 0.00 H new ATOM 1031 N GLN A 58 5.353 -0.008 16.836 1.00 0.00 N ATOM 1032 CA GLN A 58 5.972 0.056 18.159 1.00 0.00 C ATOM 1033 C GLN A 58 6.538 1.445 18.435 1.00 0.00 C ATOM 1034 O GLN A 58 6.107 2.127 19.366 1.00 0.00 O ATOM 1035 CB GLN A 58 7.084 -0.989 18.280 1.00 0.00 C ATOM 1036 CG GLN A 58 6.576 -2.422 18.276 1.00 0.00 C ATOM 1037 CD GLN A 58 5.593 -2.696 19.397 1.00 0.00 C ATOM 1038 OE1 GLN A 58 4.384 -2.535 19.229 1.00 0.00 O ATOM 1039 NE2 GLN A 58 6.109 -3.111 20.548 1.00 0.00 N ATOM 0 H GLN A 58 5.695 -0.767 16.246 1.00 0.00 H new ATOM 0 HA GLN A 58 5.199 -0.155 18.898 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.785 -0.859 17.455 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.639 -0.812 19.201 1.00 0.00 H new ATOM 0 HG2 GLN A 58 6.098 -2.631 17.319 1.00 0.00 H new ATOM 0 HG3 GLN A 58 7.422 -3.104 18.365 1.00 0.00 H new ATOM 0 HE21 GLN A 58 7.118 -3.230 20.641 1.00 0.00 H new ATOM 0 HE22 GLN A 58 5.497 -3.311 21.339 1.00 0.00 H new ATOM 1048 N ASN A 59 7.503 1.859 17.619 1.00 0.00 N ATOM 1049 CA ASN A 59 8.131 3.168 17.773 1.00 0.00 C ATOM 1050 C ASN A 59 7.102 4.287 17.672 1.00 0.00 C ATOM 1051 O ASN A 59 7.093 5.212 18.485 1.00 0.00 O ATOM 1052 CB ASN A 59 9.211 3.364 16.708 1.00 0.00 C ATOM 1053 CG ASN A 59 10.395 2.438 16.905 1.00 0.00 C ATOM 1054 OD1 ASN A 59 10.708 2.041 18.028 1.00 0.00 O ATOM 1055 ND2 ASN A 59 11.064 2.092 15.812 1.00 0.00 N ATOM 0 H ASN A 59 7.868 1.306 16.843 1.00 0.00 H new ATOM 0 HA ASN A 59 8.586 3.207 18.763 1.00 0.00 H new ATOM 0 HB2 ASN A 59 8.780 3.192 15.722 1.00 0.00 H new ATOM 0 HB3 ASN A 59 9.555 4.398 16.730 1.00 0.00 H new ATOM 0 HD21 ASN A 59 11.872 1.474 15.883 1.00 0.00 H new ATOM 0 HD22 ASN A 59 10.770 2.444 14.901 1.00 0.00 H new ATOM 1062 N ARG A 60 6.241 4.195 16.666 1.00 0.00 N ATOM 1063 CA ARG A 60 5.203 5.198 16.442 1.00 0.00 C ATOM 1064 C ARG A 60 4.327 5.375 17.679 1.00 0.00 C ATOM 1065 O ARG A 60 3.730 6.432 17.880 1.00 0.00 O ATOM 1066 CB ARG A 60 4.336 4.799 15.246 1.00 0.00 C ATOM 1067 CG ARG A 60 3.267 5.820 14.890 1.00 0.00 C ATOM 1068 CD ARG A 60 3.877 7.100 14.343 1.00 0.00 C ATOM 1069 NE ARG A 60 4.670 6.854 13.141 1.00 0.00 N ATOM 1070 CZ ARG A 60 5.332 7.803 12.488 1.00 0.00 C ATOM 1071 NH1 ARG A 60 5.302 9.057 12.919 1.00 0.00 N ATOM 1072 NH2 ARG A 60 6.028 7.497 11.400 1.00 0.00 N ATOM 0 H ARG A 60 6.240 3.433 15.988 1.00 0.00 H new ATOM 0 HA ARG A 60 5.695 6.148 16.234 1.00 0.00 H new ATOM 0 HB2 ARG A 60 4.979 4.644 14.380 1.00 0.00 H new ATOM 0 HB3 ARG A 60 3.855 3.845 15.461 1.00 0.00 H new ATOM 0 HG2 ARG A 60 2.588 5.395 14.151 1.00 0.00 H new ATOM 0 HG3 ARG A 60 2.672 6.049 15.774 1.00 0.00 H new ATOM 0 HD2 ARG A 60 3.084 7.812 14.115 1.00 0.00 H new ATOM 0 HD3 ARG A 60 4.507 7.557 15.106 1.00 0.00 H new ATOM 0 HE ARG A 60 4.718 5.900 12.783 1.00 0.00 H new ATOM 0 HH11 ARG A 60 4.769 9.296 13.755 1.00 0.00 H new ATOM 0 HH12 ARG A 60 5.812 9.782 12.414 1.00 0.00 H new ATOM 0 HH21 ARG A 60 6.054 6.534 11.066 1.00 0.00 H new ATOM 0 HH22 ARG A 60 6.536 8.225 10.898 1.00 0.00 H new ATOM 1086 N ARG A 61 4.253 4.337 18.505 1.00 0.00 N ATOM 1087 CA ARG A 61 3.439 4.381 19.715 1.00 0.00 C ATOM 1088 C ARG A 61 4.173 5.084 20.854 1.00 0.00 C ATOM 1089 O ARG A 61 3.610 5.951 21.522 1.00 0.00 O ATOM 1090 CB ARG A 61 3.050 2.965 20.139 1.00 0.00 C ATOM 1091 CG ARG A 61 2.005 2.928 21.239 1.00 0.00 C ATOM 1092 CD ARG A 61 1.304 1.583 21.285 1.00 0.00 C ATOM 1093 NE ARG A 61 0.239 1.551 22.284 1.00 0.00 N ATOM 1094 CZ ARG A 61 -0.773 0.690 22.253 1.00 0.00 C ATOM 1095 NH1 ARG A 61 -0.857 -0.204 21.276 1.00 0.00 N ATOM 1096 NH2 ARG A 61 -1.702 0.723 23.198 1.00 0.00 N ATOM 0 H ARG A 61 4.746 3.456 18.359 1.00 0.00 H new ATOM 0 HA ARG A 61 2.537 4.951 19.492 1.00 0.00 H new ATOM 0 HB2 ARG A 61 2.671 2.425 19.271 1.00 0.00 H new ATOM 0 HB3 ARG A 61 3.942 2.438 20.478 1.00 0.00 H new ATOM 0 HG2 ARG A 61 2.478 3.128 22.200 1.00 0.00 H new ATOM 0 HG3 ARG A 61 1.272 3.718 21.074 1.00 0.00 H new ATOM 0 HD2 ARG A 61 0.886 1.359 20.303 1.00 0.00 H new ATOM 0 HD3 ARG A 61 2.032 0.803 21.507 1.00 0.00 H new ATOM 0 HE ARG A 61 0.274 2.227 23.047 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -0.144 -0.231 20.547 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -1.634 -0.864 21.254 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -1.641 1.410 23.950 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -2.478 0.062 23.173 1.00 0.00 H new ATOM 1110 N MET A 62 5.428 4.701 21.069 1.00 0.00 N ATOM 1111 CA MET A 62 6.242 5.287 22.129 1.00 0.00 C ATOM 1112 C MET A 62 6.230 6.813 22.069 1.00 0.00 C ATOM 1113 O MET A 62 6.038 7.479 23.087 1.00 0.00 O ATOM 1114 CB MET A 62 7.680 4.777 22.032 1.00 0.00 C ATOM 1115 CG MET A 62 7.777 3.267 21.890 1.00 0.00 C ATOM 1116 SD MET A 62 9.463 2.655 22.077 1.00 0.00 S ATOM 1117 CE MET A 62 9.809 3.120 23.772 1.00 0.00 C ATOM 0 H MET A 62 5.905 3.985 20.521 1.00 0.00 H new ATOM 0 HA MET A 62 5.811 4.983 23.083 1.00 0.00 H new ATOM 0 HB2 MET A 62 8.167 5.247 21.178 1.00 0.00 H new ATOM 0 HB3 MET A 62 8.228 5.087 22.922 1.00 0.00 H new ATOM 0 HG2 MET A 62 7.139 2.795 22.637 1.00 0.00 H new ATOM 0 HG3 MET A 62 7.395 2.973 20.912 1.00 0.00 H new ATOM 0 HE1 MET A 62 10.564 2.452 24.186 1.00 0.00 H new ATOM 0 HE2 MET A 62 10.177 4.146 23.800 1.00 0.00 H new ATOM 0 HE3 MET A 62 8.896 3.046 24.363 1.00 0.00 H new ATOM 1127 N LYS A 63 6.434 7.363 20.875 1.00 0.00 N ATOM 1128 CA LYS A 63 6.449 8.813 20.699 1.00 0.00 C ATOM 1129 C LYS A 63 5.105 9.425 21.082 1.00 0.00 C ATOM 1130 O LYS A 63 5.049 10.536 21.609 1.00 0.00 O ATOM 1131 CB LYS A 63 6.800 9.177 19.253 1.00 0.00 C ATOM 1132 CG LYS A 63 5.814 8.644 18.226 1.00 0.00 C ATOM 1133 CD LYS A 63 6.165 9.109 16.821 1.00 0.00 C ATOM 1134 CE LYS A 63 5.989 10.613 16.668 1.00 0.00 C ATOM 1135 NZ LYS A 63 6.303 11.072 15.287 1.00 0.00 N ATOM 0 H LYS A 63 6.590 6.830 20.019 1.00 0.00 H new ATOM 0 HA LYS A 63 7.213 9.222 21.360 1.00 0.00 H new ATOM 0 HB2 LYS A 63 6.851 10.262 19.164 1.00 0.00 H new ATOM 0 HB3 LYS A 63 7.793 8.791 19.023 1.00 0.00 H new ATOM 0 HG2 LYS A 63 5.807 7.555 18.258 1.00 0.00 H new ATOM 0 HG3 LYS A 63 4.808 8.977 18.480 1.00 0.00 H new ATOM 0 HD2 LYS A 63 7.196 8.838 16.594 1.00 0.00 H new ATOM 0 HD3 LYS A 63 5.533 8.593 16.098 1.00 0.00 H new ATOM 0 HE2 LYS A 63 4.963 10.885 16.916 1.00 0.00 H new ATOM 0 HE3 LYS A 63 6.636 11.128 17.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 6.536 12.085 15.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 7.114 10.535 14.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 5.478 10.916 14.673 1.00 0.00 H new ATOM 1149 N MET A 64 4.026 8.696 20.817 1.00 0.00 N ATOM 1150 CA MET A 64 2.686 9.171 21.145 1.00 0.00 C ATOM 1151 C MET A 64 2.381 8.943 22.622 1.00 0.00 C ATOM 1152 O MET A 64 1.409 9.478 23.155 1.00 0.00 O ATOM 1153 CB MET A 64 1.639 8.463 20.280 1.00 0.00 C ATOM 1154 CG MET A 64 1.747 8.794 18.799 1.00 0.00 C ATOM 1155 SD MET A 64 0.396 8.093 17.829 1.00 0.00 S ATOM 1156 CE MET A 64 0.611 6.344 18.151 1.00 0.00 C ATOM 0 H MET A 64 4.053 7.776 20.377 1.00 0.00 H new ATOM 0 HA MET A 64 2.646 10.241 20.941 1.00 0.00 H new ATOM 0 HB2 MET A 64 1.740 7.386 20.411 1.00 0.00 H new ATOM 0 HB3 MET A 64 0.644 8.735 20.633 1.00 0.00 H new ATOM 0 HG2 MET A 64 1.756 9.877 18.672 1.00 0.00 H new ATOM 0 HG3 MET A 64 2.696 8.420 18.416 1.00 0.00 H new ATOM 0 HE1 MET A 64 -0.185 5.783 17.661 1.00 0.00 H new ATOM 0 HE2 MET A 64 1.576 6.019 17.763 1.00 0.00 H new ATOM 0 HE3 MET A 64 0.573 6.164 19.225 1.00 0.00 H new ATOM 1166 N LYS A 65 3.221 8.145 23.275 1.00 0.00 N ATOM 1167 CA LYS A 65 3.048 7.845 24.691 1.00 0.00 C ATOM 1168 C LYS A 65 3.748 8.887 25.558 1.00 0.00 C ATOM 1169 O LYS A 65 3.309 9.179 26.670 1.00 0.00 O ATOM 1170 CB LYS A 65 3.591 6.450 25.009 1.00 0.00 C ATOM 1171 CG LYS A 65 2.726 5.318 24.477 1.00 0.00 C ATOM 1172 CD LYS A 65 1.405 5.221 25.224 1.00 0.00 C ATOM 1173 CE LYS A 65 0.609 4.000 24.791 1.00 0.00 C ATOM 1174 NZ LYS A 65 -0.675 3.880 25.535 1.00 0.00 N ATOM 0 H LYS A 65 4.029 7.695 22.845 1.00 0.00 H new ATOM 0 HA LYS A 65 1.981 7.871 24.914 1.00 0.00 H new ATOM 0 HB2 LYS A 65 4.593 6.356 24.590 1.00 0.00 H new ATOM 0 HB3 LYS A 65 3.686 6.345 26.090 1.00 0.00 H new ATOM 0 HG2 LYS A 65 2.533 5.475 23.416 1.00 0.00 H new ATOM 0 HG3 LYS A 65 3.265 4.375 24.567 1.00 0.00 H new ATOM 0 HD2 LYS A 65 1.595 5.172 26.296 1.00 0.00 H new ATOM 0 HD3 LYS A 65 0.818 6.122 25.045 1.00 0.00 H new ATOM 0 HE2 LYS A 65 0.405 4.061 23.722 1.00 0.00 H new ATOM 0 HE3 LYS A 65 1.206 3.102 24.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -1.187 3.035 25.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -0.480 3.796 26.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -1.257 4.725 25.362 1.00 0.00 H new ATOM 1188 N LYS A 66 4.839 9.445 25.041 1.00 0.00 N ATOM 1189 CA LYS A 66 5.600 10.455 25.769 1.00 0.00 C ATOM 1190 C LYS A 66 5.493 11.815 25.084 1.00 0.00 C ATOM 1191 O LYS A 66 6.293 12.714 25.341 1.00 0.00 O ATOM 1192 CB LYS A 66 7.067 10.035 25.876 1.00 0.00 C ATOM 1193 CG LYS A 66 7.767 9.918 24.532 1.00 0.00 C ATOM 1194 CD LYS A 66 9.183 9.382 24.682 1.00 0.00 C ATOM 1195 CE LYS A 66 10.050 10.306 25.523 1.00 0.00 C ATOM 1196 NZ LYS A 66 10.100 11.685 24.959 1.00 0.00 N ATOM 0 H LYS A 66 5.216 9.215 24.121 1.00 0.00 H new ATOM 0 HA LYS A 66 5.180 10.542 26.771 1.00 0.00 H new ATOM 0 HB2 LYS A 66 7.600 10.760 26.492 1.00 0.00 H new ATOM 0 HB3 LYS A 66 7.125 9.076 26.391 1.00 0.00 H new ATOM 0 HG2 LYS A 66 7.195 9.258 23.880 1.00 0.00 H new ATOM 0 HG3 LYS A 66 7.797 10.895 24.050 1.00 0.00 H new ATOM 0 HD2 LYS A 66 9.151 8.395 25.142 1.00 0.00 H new ATOM 0 HD3 LYS A 66 9.632 9.260 23.696 1.00 0.00 H new ATOM 0 HE2 LYS A 66 9.660 10.343 26.540 1.00 0.00 H new ATOM 0 HE3 LYS A 66 11.060 9.901 25.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 11.079 12.034 24.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 9.761 11.670 23.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 9.494 12.314 25.525 1.00 0.00 H new ATOM 1210 N MET A 67 4.492 11.953 24.214 1.00 0.00 N ATOM 1211 CA MET A 67 4.261 13.197 23.482 1.00 0.00 C ATOM 1212 C MET A 67 5.440 13.537 22.572 1.00 0.00 C ATOM 1213 O MET A 67 5.412 13.247 21.376 1.00 0.00 O ATOM 1214 CB MET A 67 3.991 14.354 24.449 1.00 0.00 C ATOM 1215 CG MET A 67 2.660 14.243 25.177 1.00 0.00 C ATOM 1216 SD MET A 67 2.641 12.924 26.406 1.00 0.00 S ATOM 1217 CE MET A 67 0.928 12.969 26.926 1.00 0.00 C ATOM 0 H MET A 67 3.824 11.212 23.999 1.00 0.00 H new ATOM 0 HA MET A 67 3.381 13.049 22.856 1.00 0.00 H new ATOM 0 HB2 MET A 67 4.795 14.397 25.184 1.00 0.00 H new ATOM 0 HB3 MET A 67 4.015 15.292 23.895 1.00 0.00 H new ATOM 0 HG2 MET A 67 2.439 15.192 25.666 1.00 0.00 H new ATOM 0 HG3 MET A 67 1.867 14.067 24.450 1.00 0.00 H new ATOM 0 HE1 MET A 67 0.759 12.208 27.687 1.00 0.00 H new ATOM 0 HE2 MET A 67 0.699 13.952 27.338 1.00 0.00 H new ATOM 0 HE3 MET A 67 0.283 12.775 26.069 1.00 0.00 H new ATOM 1227 N ASN A 68 6.470 14.157 23.142 1.00 0.00 N ATOM 1228 CA ASN A 68 7.652 14.535 22.374 1.00 0.00 C ATOM 1229 C ASN A 68 8.359 13.301 21.820 1.00 0.00 C ATOM 1230 O ASN A 68 9.212 12.738 22.536 1.00 0.00 O ATOM 1231 CB ASN A 68 8.617 15.344 23.242 1.00 0.00 C ATOM 1232 CG ASN A 68 8.025 16.664 23.696 1.00 0.00 C ATOM 1233 OD1 ASN A 68 7.194 17.255 23.007 1.00 0.00 O ATOM 1234 ND2 ASN A 68 8.456 17.135 24.860 1.00 0.00 N ATOM 1235 OXT ASN A 68 8.054 12.909 20.674 1.00 0.00 O ATOM 0 H ASN A 68 6.510 14.407 24.130 1.00 0.00 H new ATOM 0 HA ASN A 68 7.326 15.152 21.537 1.00 0.00 H new ATOM 0 HB2 ASN A 68 8.895 14.755 24.116 1.00 0.00 H new ATOM 0 HB3 ASN A 68 9.532 15.534 22.681 1.00 0.00 H new ATOM 0 HD21 ASN A 68 8.097 18.021 25.216 1.00 0.00 H new ATOM 0 HD22 ASN A 68 9.146 16.611 25.398 1.00 0.00 H new TER 1242 ASN A 68