USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 397 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 10 SER OG : rot 87:sc= 0.254 USER MOD Set 1.2: A 43 THR OG1 : rot -154:sc= 0.0808 USER MOD Set 2.1: A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.2: A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 SER N :NH3+ -139:sc= 0.21 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.092 USER MOD Single : A 3 MET CE :methyl 166:sc= -0.101 (180deg=-0.484) USER MOD Single : A 4 SER OG : rot -155:sc= 0.676 USER MOD Single : A 5 THR OG1 : rot -4:sc= 0.502 USER MOD Single : A 9 ASN :FLIP amide:sc= 0.387 F(o=-5.2!,f=0.39) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.119) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 173:sc= 0.22 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -168:sc= -0.0206 (180deg=-0.274) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 118:sc= 0.549 USER MOD Single : A 46 ASN : amide:sc= 0.0237 K(o=0.024,f=-5.9!) USER MOD Single : A 47 TYR OH : rot 10:sc= 1.5 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 13.948 2.653 10.656 1.00 0.00 N ATOM 2 CA SER A 1 12.938 2.513 9.585 1.00 0.00 C ATOM 3 C SER A 1 13.438 1.579 8.493 1.00 0.00 C ATOM 4 O SER A 1 14.559 1.069 8.570 1.00 0.00 O ATOM 5 CB SER A 1 12.638 3.901 9.022 1.00 0.00 C ATOM 6 OG SER A 1 13.833 4.624 8.778 1.00 0.00 O ATOM 0 H1 SER A 1 13.475 2.644 11.582 1.00 0.00 H new ATOM 0 H2 SER A 1 14.622 1.862 10.603 1.00 0.00 H new ATOM 0 H3 SER A 1 14.459 3.551 10.536 1.00 0.00 H new ATOM 0 HA SER A 1 12.025 2.077 9.990 1.00 0.00 H new ATOM 0 HB2 SER A 1 12.072 3.806 8.096 1.00 0.00 H new ATOM 0 HB3 SER A 1 12.012 4.453 9.723 1.00 0.00 H new ATOM 0 HG SER A 1 13.613 5.508 8.417 1.00 0.00 H new ATOM 12 N TRP A 2 12.610 1.351 7.481 1.00 0.00 N ATOM 13 CA TRP A 2 12.974 0.469 6.380 1.00 0.00 C ATOM 14 C TRP A 2 13.017 1.242 5.066 1.00 0.00 C ATOM 15 O TRP A 2 12.822 2.456 5.052 1.00 0.00 O ATOM 16 CB TRP A 2 11.975 -0.686 6.282 1.00 0.00 C ATOM 17 CG TRP A 2 11.831 -1.461 7.559 1.00 0.00 C ATOM 18 CD1 TRP A 2 12.764 -2.265 8.147 1.00 0.00 C ATOM 19 CD2 TRP A 2 10.681 -1.483 8.413 1.00 0.00 C ATOM 20 NE1 TRP A 2 12.256 -2.801 9.304 1.00 0.00 N ATOM 21 CE2 TRP A 2 10.983 -2.331 9.493 1.00 0.00 C ATOM 22 CE3 TRP A 2 9.423 -0.871 8.363 1.00 0.00 C ATOM 23 CZ2 TRP A 2 10.074 -2.577 10.518 1.00 0.00 C ATOM 24 CZ3 TRP A 2 8.522 -1.116 9.384 1.00 0.00 C ATOM 25 CH2 TRP A 2 8.853 -1.964 10.447 1.00 0.00 C ATOM 0 H TRP A 2 11.681 1.765 7.400 1.00 0.00 H new ATOM 0 HA TRP A 2 13.967 0.063 6.573 1.00 0.00 H new ATOM 0 HB2 TRP A 2 11.001 -0.290 5.994 1.00 0.00 H new ATOM 0 HB3 TRP A 2 12.291 -1.363 5.489 1.00 0.00 H new ATOM 0 HD1 TRP A 2 13.755 -2.452 7.760 1.00 0.00 H new ATOM 0 HE1 TRP A 2 12.747 -3.446 9.923 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.161 -0.220 7.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 10.324 -3.230 11.341 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 7.550 -0.646 9.360 1.00 0.00 H new ATOM 0 HH2 TRP A 2 8.128 -2.138 11.229 1.00 0.00 H new ATOM 36 N MET A 3 13.273 0.533 3.967 1.00 0.00 N ATOM 37 CA MET A 3 13.341 1.158 2.650 1.00 0.00 C ATOM 38 C MET A 3 11.946 1.441 2.099 1.00 0.00 C ATOM 39 O MET A 3 10.950 1.369 2.822 1.00 0.00 O ATOM 40 CB MET A 3 14.123 0.272 1.673 1.00 0.00 C ATOM 41 CG MET A 3 13.496 -1.092 1.408 1.00 0.00 C ATOM 42 SD MET A 3 14.299 -1.970 0.047 1.00 0.00 S ATOM 43 CE MET A 3 16.006 -1.978 0.595 1.00 0.00 C ATOM 0 H MET A 3 13.436 -0.474 3.964 1.00 0.00 H new ATOM 0 HA MET A 3 13.863 2.109 2.761 1.00 0.00 H new ATOM 0 HB2 MET A 3 14.224 0.801 0.725 1.00 0.00 H new ATOM 0 HB3 MET A 3 15.130 0.124 2.064 1.00 0.00 H new ATOM 0 HG2 MET A 3 13.556 -1.698 2.312 1.00 0.00 H new ATOM 0 HG3 MET A 3 12.438 -0.964 1.179 1.00 0.00 H new ATOM 0 HE1 MET A 3 16.577 -2.688 -0.003 1.00 0.00 H new ATOM 0 HE2 MET A 3 16.431 -0.981 0.477 1.00 0.00 H new ATOM 0 HE3 MET A 3 16.050 -2.269 1.644 1.00 0.00 H new ATOM 53 N SER A 4 11.892 1.768 0.812 1.00 0.00 N ATOM 54 CA SER A 4 10.636 2.072 0.142 1.00 0.00 C ATOM 55 C SER A 4 9.870 0.802 -0.226 1.00 0.00 C ATOM 56 O SER A 4 10.125 -0.280 0.315 1.00 0.00 O ATOM 57 CB SER A 4 10.903 2.915 -1.108 1.00 0.00 C ATOM 58 OG SER A 4 11.599 4.107 -0.778 1.00 0.00 O ATOM 0 H SER A 4 12.712 1.829 0.209 1.00 0.00 H new ATOM 0 HA SER A 4 10.014 2.640 0.834 1.00 0.00 H new ATOM 0 HB2 SER A 4 11.486 2.336 -1.824 1.00 0.00 H new ATOM 0 HB3 SER A 4 9.959 3.163 -1.592 1.00 0.00 H new ATOM 0 HG SER A 4 11.416 4.791 -1.455 1.00 0.00 H new ATOM 64 N THR A 5 8.914 0.951 -1.133 1.00 0.00 N ATOM 65 CA THR A 5 8.074 -0.155 -1.569 1.00 0.00 C ATOM 66 C THR A 5 8.864 -1.235 -2.319 1.00 0.00 C ATOM 67 O THR A 5 10.032 -1.046 -2.669 1.00 0.00 O ATOM 68 CB THR A 5 6.942 0.387 -2.435 1.00 0.00 C ATOM 69 OG1 THR A 5 7.446 1.062 -3.575 1.00 0.00 O ATOM 70 CG2 THR A 5 6.046 1.356 -1.693 1.00 0.00 C ATOM 0 H THR A 5 8.700 1.840 -1.586 1.00 0.00 H new ATOM 0 HA THR A 5 7.664 -0.637 -0.681 1.00 0.00 H new ATOM 0 HB THR A 5 6.360 -0.487 -2.727 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.425 1.087 -3.534 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.259 1.708 -2.360 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.597 0.853 -0.836 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.636 2.205 -1.348 1.00 0.00 H new ATOM 78 N VAL A 6 8.208 -2.375 -2.557 1.00 0.00 N ATOM 79 CA VAL A 6 8.840 -3.510 -3.254 1.00 0.00 C ATOM 80 C VAL A 6 8.004 -3.967 -4.419 1.00 0.00 C ATOM 81 O VAL A 6 8.263 -4.986 -5.062 1.00 0.00 O ATOM 82 CB VAL A 6 8.997 -4.731 -2.335 1.00 0.00 C ATOM 83 CG1 VAL A 6 10.224 -5.545 -2.699 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.998 -4.330 -0.875 1.00 0.00 C ATOM 0 H VAL A 6 7.241 -2.541 -2.279 1.00 0.00 H new ATOM 0 HA VAL A 6 9.814 -3.147 -3.582 1.00 0.00 H new ATOM 0 HB VAL A 6 8.129 -5.372 -2.490 1.00 0.00 H new ATOM 0 HG11 VAL A 6 10.305 -6.401 -2.029 1.00 0.00 H new ATOM 0 HG12 VAL A 6 10.136 -5.896 -3.727 1.00 0.00 H new ATOM 0 HG13 VAL A 6 11.114 -4.924 -2.603 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.111 -5.218 -0.254 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.826 -3.647 -0.686 1.00 0.00 H new ATOM 0 HG23 VAL A 6 8.057 -3.835 -0.633 1.00 0.00 H new ATOM 94 N GLY A 7 6.991 -3.214 -4.643 1.00 0.00 N ATOM 95 CA GLY A 7 6.056 -3.509 -5.686 1.00 0.00 C ATOM 96 C GLY A 7 5.354 -2.273 -6.166 1.00 0.00 C ATOM 97 O GLY A 7 5.867 -1.163 -6.011 1.00 0.00 O ATOM 0 H GLY A 7 6.778 -2.370 -4.111 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.577 -3.979 -6.520 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.321 -4.228 -5.324 1.00 0.00 H new ATOM 101 N GLY A 8 4.170 -2.456 -6.720 1.00 0.00 N ATOM 102 CA GLY A 8 3.405 -1.331 -7.194 1.00 0.00 C ATOM 103 C GLY A 8 3.977 -0.721 -8.451 1.00 0.00 C ATOM 104 O GLY A 8 4.873 -1.288 -9.080 1.00 0.00 O ATOM 0 H GLY A 8 3.726 -3.365 -6.850 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.380 -1.649 -7.384 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.363 -0.571 -6.414 1.00 0.00 H new ATOM 108 N ASN A 9 3.473 0.446 -8.803 1.00 0.00 N ATOM 109 CA ASN A 9 3.954 1.157 -9.981 1.00 0.00 C ATOM 110 C ASN A 9 4.820 2.340 -9.574 1.00 0.00 C ATOM 111 O ASN A 9 5.364 3.045 -10.420 1.00 0.00 O ATOM 112 CB ASN A 9 2.805 1.589 -10.917 1.00 0.00 C ATOM 113 CG ASN A 9 1.623 2.262 -10.243 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.725 2.506 -8.960 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 0.621 2.562 -10.891 1.00 0.00 N flip ATOM 0 H ASN A 9 2.731 0.925 -8.293 1.00 0.00 H new ATOM 0 HA ASN A 9 4.570 0.463 -10.553 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.208 2.270 -11.666 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.444 0.709 -11.448 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.578 2.356 -11.889 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.167 3.017 -10.430 1.00 0.00 H new ATOM 122 N SER A 10 4.968 2.533 -8.266 1.00 0.00 N ATOM 123 CA SER A 10 5.795 3.603 -7.747 1.00 0.00 C ATOM 124 C SER A 10 7.233 3.106 -7.611 1.00 0.00 C ATOM 125 O SER A 10 8.142 3.603 -8.278 1.00 0.00 O ATOM 126 CB SER A 10 5.251 4.062 -6.399 1.00 0.00 C ATOM 127 OG SER A 10 3.845 4.267 -6.471 1.00 0.00 O ATOM 0 H SER A 10 4.523 1.958 -7.551 1.00 0.00 H new ATOM 0 HA SER A 10 5.780 4.452 -8.431 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.477 3.317 -5.637 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.744 4.986 -6.097 1.00 0.00 H new ATOM 0 HG SER A 10 3.382 3.422 -6.294 1.00 0.00 H new ATOM 133 N GLY A 11 7.425 2.090 -6.771 1.00 0.00 N ATOM 134 CA GLY A 11 8.743 1.509 -6.587 1.00 0.00 C ATOM 135 C GLY A 11 9.614 2.263 -5.607 1.00 0.00 C ATOM 136 O GLY A 11 10.017 1.716 -4.576 1.00 0.00 O ATOM 0 H GLY A 11 6.688 1.659 -6.214 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.631 0.481 -6.242 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.249 1.469 -7.551 1.00 0.00 H new ATOM 140 N GLY A 12 9.937 3.504 -5.930 1.00 0.00 N ATOM 141 CA GLY A 12 10.798 4.284 -5.063 1.00 0.00 C ATOM 142 C GLY A 12 10.050 5.123 -4.048 1.00 0.00 C ATOM 143 O GLY A 12 10.636 5.560 -3.061 1.00 0.00 O ATOM 0 H GLY A 12 9.621 3.985 -6.772 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.473 3.610 -4.536 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.417 4.939 -5.676 1.00 0.00 H new ATOM 147 N ALA A 13 8.763 5.358 -4.278 1.00 0.00 N ATOM 148 CA ALA A 13 7.976 6.161 -3.353 1.00 0.00 C ATOM 149 C ALA A 13 7.562 5.360 -2.128 1.00 0.00 C ATOM 150 O ALA A 13 7.189 4.192 -2.231 1.00 0.00 O ATOM 151 CB ALA A 13 6.749 6.739 -4.036 1.00 0.00 C ATOM 0 H ALA A 13 8.249 5.009 -5.087 1.00 0.00 H new ATOM 0 HA ALA A 13 8.612 6.983 -3.023 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.181 7.334 -3.321 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.060 7.371 -4.868 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.125 5.928 -4.410 1.00 0.00 H new ATOM 157 N PRO A 14 7.614 5.999 -0.954 1.00 0.00 N ATOM 158 CA PRO A 14 7.235 5.383 0.316 1.00 0.00 C ATOM 159 C PRO A 14 5.722 5.298 0.482 1.00 0.00 C ATOM 160 O PRO A 14 4.971 5.958 -0.237 1.00 0.00 O ATOM 161 CB PRO A 14 7.818 6.324 1.379 1.00 0.00 C ATOM 162 CG PRO A 14 8.512 7.430 0.642 1.00 0.00 C ATOM 163 CD PRO A 14 8.036 7.388 -0.783 1.00 0.00 C ATOM 0 HA PRO A 14 7.604 4.360 0.386 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.030 6.721 2.019 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.516 5.792 2.026 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.284 8.395 1.095 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.594 7.303 0.689 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.213 8.083 -0.953 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.829 7.656 -1.481 1.00 0.00 H new ATOM 171 N CYS A 15 5.273 4.494 1.433 1.00 0.00 N ATOM 172 CA CYS A 15 3.846 4.343 1.681 1.00 0.00 C ATOM 173 C CYS A 15 3.350 5.408 2.661 1.00 0.00 C ATOM 174 O CYS A 15 4.055 5.780 3.600 1.00 0.00 O ATOM 175 CB CYS A 15 3.547 2.937 2.210 1.00 0.00 C ATOM 176 SG CYS A 15 4.039 1.610 1.059 1.00 0.00 S ATOM 0 H CYS A 15 5.872 3.938 2.044 1.00 0.00 H new ATOM 0 HA CYS A 15 3.314 4.479 0.739 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.065 2.796 3.158 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.480 2.853 2.415 1.00 0.00 H new ATOM 181 N VAL A 16 2.138 5.907 2.438 1.00 0.00 N ATOM 182 CA VAL A 16 1.563 6.934 3.301 1.00 0.00 C ATOM 183 C VAL A 16 0.435 6.362 4.152 1.00 0.00 C ATOM 184 O VAL A 16 -0.553 5.855 3.620 1.00 0.00 O ATOM 185 CB VAL A 16 1.013 8.117 2.474 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.437 9.193 3.376 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.094 8.704 1.585 1.00 0.00 C ATOM 0 H VAL A 16 1.535 5.617 1.668 1.00 0.00 H new ATOM 0 HA VAL A 16 2.363 7.291 3.949 1.00 0.00 H new ATOM 0 HB VAL A 16 0.212 7.733 1.842 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.057 10.013 2.767 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.376 8.774 3.968 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.216 9.565 4.041 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.683 9.535 1.013 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.918 9.061 2.202 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.458 7.938 0.901 1.00 0.00 H new ATOM 197 N PHE A 17 0.584 6.449 5.473 1.00 0.00 N ATOM 198 CA PHE A 17 -0.425 5.946 6.386 1.00 0.00 C ATOM 199 C PHE A 17 -0.991 7.062 7.250 1.00 0.00 C ATOM 200 O PHE A 17 -0.272 7.975 7.659 1.00 0.00 O ATOM 201 CB PHE A 17 0.158 4.871 7.290 1.00 0.00 C ATOM 202 CG PHE A 17 0.600 3.639 6.561 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.304 2.831 5.893 1.00 0.00 C ATOM 204 CD2 PHE A 17 1.936 3.300 6.540 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.126 1.705 5.217 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.377 2.177 5.870 1.00 0.00 C ATOM 207 CZ PHE A 17 1.474 1.372 5.202 1.00 0.00 C ATOM 0 H PHE A 17 1.396 6.864 5.929 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.227 5.522 5.781 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.009 5.286 7.830 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.588 4.593 8.035 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.354 3.083 5.900 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.650 3.924 7.057 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.588 1.082 4.699 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.428 1.927 5.868 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.813 0.493 4.674 1.00 0.00 H new ATOM 217 N PRO A 18 -2.294 6.992 7.546 1.00 0.00 N ATOM 218 CA PRO A 18 -3.152 5.918 7.069 1.00 0.00 C ATOM 219 C PRO A 18 -3.741 6.225 5.702 1.00 0.00 C ATOM 220 O PRO A 18 -4.158 7.356 5.437 1.00 0.00 O ATOM 221 CB PRO A 18 -4.256 5.853 8.125 1.00 0.00 C ATOM 222 CG PRO A 18 -4.253 7.181 8.826 1.00 0.00 C ATOM 223 CD PRO A 18 -3.038 7.957 8.361 1.00 0.00 C ATOM 0 HA PRO A 18 -2.609 4.981 6.945 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.224 5.660 7.663 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.072 5.042 8.829 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.166 7.732 8.600 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.224 7.041 9.907 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.323 8.835 7.781 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.444 8.311 9.203 1.00 0.00 H new ATOM 231 N PHE A 19 -3.815 5.225 4.840 1.00 0.00 N ATOM 232 CA PHE A 19 -4.407 5.454 3.538 1.00 0.00 C ATOM 233 C PHE A 19 -5.797 4.846 3.527 1.00 0.00 C ATOM 234 O PHE A 19 -6.280 4.399 4.562 1.00 0.00 O ATOM 235 CB PHE A 19 -3.537 4.948 2.366 1.00 0.00 C ATOM 236 CG PHE A 19 -3.335 3.460 2.256 1.00 0.00 C ATOM 237 CD1 PHE A 19 -2.406 2.804 3.046 1.00 0.00 C ATOM 238 CD2 PHE A 19 -4.049 2.728 1.321 1.00 0.00 C ATOM 239 CE1 PHE A 19 -2.198 1.444 2.906 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.848 1.370 1.181 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.918 0.727 1.973 1.00 0.00 C ATOM 0 H PHE A 19 -3.483 4.276 5.011 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.475 6.530 3.377 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.985 5.299 1.436 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.557 5.418 2.445 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.839 3.360 3.778 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.773 3.227 0.693 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.471 0.943 3.528 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.417 0.811 0.453 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.754 -0.335 1.862 1.00 0.00 H new ATOM 251 N THR A 20 -6.452 4.846 2.391 1.00 0.00 N ATOM 252 CA THR A 20 -7.794 4.298 2.320 1.00 0.00 C ATOM 253 C THR A 20 -8.003 3.544 1.015 1.00 0.00 C ATOM 254 O THR A 20 -7.769 4.083 -0.070 1.00 0.00 O ATOM 255 CB THR A 20 -8.835 5.421 2.461 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.682 6.097 3.700 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.270 4.937 2.394 1.00 0.00 C ATOM 0 H THR A 20 -6.088 5.213 1.512 1.00 0.00 H new ATOM 0 HA THR A 20 -7.921 3.595 3.143 1.00 0.00 H new ATOM 0 HB THR A 20 -8.649 6.081 1.613 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.352 6.808 3.769 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.946 5.786 2.501 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.446 4.452 1.434 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.452 4.225 3.199 1.00 0.00 H new ATOM 265 N PHE A 21 -8.452 2.302 1.138 1.00 0.00 N ATOM 266 CA PHE A 21 -8.723 1.456 -0.012 1.00 0.00 C ATOM 267 C PHE A 21 -10.097 0.830 0.165 1.00 0.00 C ATOM 268 O PHE A 21 -10.453 0.460 1.274 1.00 0.00 O ATOM 269 CB PHE A 21 -7.689 0.351 -0.116 1.00 0.00 C ATOM 270 CG PHE A 21 -7.558 -0.256 -1.483 1.00 0.00 C ATOM 271 CD1 PHE A 21 -8.132 0.328 -2.602 1.00 0.00 C ATOM 272 CD2 PHE A 21 -6.858 -1.431 -1.643 1.00 0.00 C ATOM 273 CE1 PHE A 21 -8.003 -0.261 -3.845 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.722 -2.021 -2.879 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.295 -1.435 -3.987 1.00 0.00 C ATOM 0 H PHE A 21 -8.638 1.855 2.036 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.684 2.059 -0.919 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.720 0.749 0.185 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.945 -0.436 0.594 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.684 1.251 -2.501 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.406 -1.899 -0.781 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.459 0.200 -4.709 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.167 -2.942 -2.980 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.190 -1.892 -4.960 1.00 0.00 H new ATOM 285 N LEU A 22 -10.816 0.653 -0.940 1.00 0.00 N ATOM 286 CA LEU A 22 -12.124 0.038 -0.979 1.00 0.00 C ATOM 287 C LEU A 22 -13.017 0.405 0.212 1.00 0.00 C ATOM 288 O LEU A 22 -13.824 -0.404 0.673 1.00 0.00 O ATOM 289 CB LEU A 22 -11.889 -1.445 -1.079 1.00 0.00 C ATOM 290 CG LEU A 22 -11.129 -1.911 -2.328 1.00 0.00 C ATOM 291 CD1 LEU A 22 -11.052 -0.856 -3.417 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.778 -2.430 -1.929 1.00 0.00 C ATOM 0 H LEU A 22 -10.486 0.946 -1.860 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.681 0.412 -1.838 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.336 -1.768 -0.197 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.854 -1.951 -1.053 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.697 -2.725 -2.780 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.501 -1.253 -4.270 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.059 -0.583 -3.731 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.540 0.026 -3.033 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.239 -2.761 -2.817 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.215 -1.637 -1.436 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.898 -3.269 -1.244 1.00 0.00 H new ATOM 304 N GLY A 23 -12.886 1.645 0.686 1.00 0.00 N ATOM 305 CA GLY A 23 -13.701 2.117 1.791 1.00 0.00 C ATOM 306 C GLY A 23 -13.117 1.865 3.177 1.00 0.00 C ATOM 307 O GLY A 23 -13.711 2.282 4.172 1.00 0.00 O ATOM 0 H GLY A 23 -12.226 2.332 0.321 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.864 3.188 1.671 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.678 1.638 1.732 1.00 0.00 H new ATOM 311 N ASN A 24 -11.975 1.182 3.269 1.00 0.00 N ATOM 312 CA ASN A 24 -11.366 0.885 4.554 1.00 0.00 C ATOM 313 C ASN A 24 -10.081 1.676 4.759 1.00 0.00 C ATOM 314 O ASN A 24 -9.270 1.815 3.843 1.00 0.00 O ATOM 315 CB ASN A 24 -11.055 -0.606 4.639 1.00 0.00 C ATOM 316 CG ASN A 24 -12.272 -1.472 4.410 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.180 -1.522 5.237 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.295 -2.160 3.280 1.00 0.00 N ATOM 0 H ASN A 24 -11.458 0.827 2.465 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.072 1.170 5.334 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.293 -0.856 3.901 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.635 -0.830 5.620 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.089 -2.763 3.066 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.518 -2.087 2.623 1.00 0.00 H new ATOM 325 N LYS A 25 -9.893 2.183 5.970 1.00 0.00 N ATOM 326 CA LYS A 25 -8.718 2.939 6.320 1.00 0.00 C ATOM 327 C LYS A 25 -7.562 1.986 6.598 1.00 0.00 C ATOM 328 O LYS A 25 -7.668 1.106 7.457 1.00 0.00 O ATOM 329 CB LYS A 25 -9.052 3.765 7.551 1.00 0.00 C ATOM 330 CG LYS A 25 -10.185 4.753 7.311 1.00 0.00 C ATOM 331 CD LYS A 25 -10.768 5.293 8.613 1.00 0.00 C ATOM 332 CE LYS A 25 -9.706 5.936 9.490 1.00 0.00 C ATOM 333 NZ LYS A 25 -8.981 7.025 8.782 1.00 0.00 N ATOM 0 H LYS A 25 -10.560 2.076 6.734 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.417 3.598 5.506 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.326 3.097 8.367 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.163 4.309 7.869 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.818 5.583 6.708 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.973 4.266 6.737 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.543 6.025 8.387 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.247 4.481 9.160 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.173 6.337 10.390 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.994 5.176 9.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.351 7.514 9.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.418 6.620 8.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.667 7.703 8.394 1.00 0.00 H new ATOM 347 N TYR A 26 -6.462 2.128 5.866 1.00 0.00 N ATOM 348 CA TYR A 26 -5.332 1.247 6.048 1.00 0.00 C ATOM 349 C TYR A 26 -4.186 1.971 6.716 1.00 0.00 C ATOM 350 O TYR A 26 -3.506 2.804 6.116 1.00 0.00 O ATOM 351 CB TYR A 26 -4.894 0.674 4.713 1.00 0.00 C ATOM 352 CG TYR A 26 -5.941 -0.196 4.054 1.00 0.00 C ATOM 353 CD1 TYR A 26 -7.083 -0.581 4.738 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.790 -0.629 2.753 1.00 0.00 C ATOM 355 CE1 TYR A 26 -8.036 -1.368 4.144 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.740 -1.422 2.150 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.864 -1.788 2.850 1.00 0.00 C ATOM 358 OH TYR A 26 -8.818 -2.580 2.256 1.00 0.00 O ATOM 0 H TYR A 26 -6.336 2.842 5.148 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.637 0.427 6.698 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.640 1.494 4.041 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.986 0.088 4.859 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.225 -0.255 5.758 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.910 -0.340 2.197 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.920 -1.656 4.694 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.602 -1.755 1.132 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.545 -2.789 1.338 1.00 0.00 H new ATOM 368 N GLU A 27 -3.993 1.632 7.964 1.00 0.00 N ATOM 369 CA GLU A 27 -2.946 2.208 8.786 1.00 0.00 C ATOM 370 C GLU A 27 -1.682 1.374 8.692 1.00 0.00 C ATOM 371 O GLU A 27 -0.592 1.819 9.048 1.00 0.00 O ATOM 372 CB GLU A 27 -3.443 2.282 10.218 1.00 0.00 C ATOM 373 CG GLU A 27 -4.713 3.101 10.368 1.00 0.00 C ATOM 374 CD GLU A 27 -5.320 3.003 11.746 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.841 2.183 12.549 1.00 0.00 O ATOM 376 OE2 GLU A 27 -6.281 3.743 12.020 1.00 0.00 O ATOM 0 H GLU A 27 -4.563 0.940 8.450 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.704 3.211 8.434 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.624 1.272 10.586 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.663 2.714 10.845 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.493 4.146 10.148 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.443 2.767 9.631 1.00 0.00 H new ATOM 383 N SER A 28 -1.847 0.167 8.183 1.00 0.00 N ATOM 384 CA SER A 28 -0.757 -0.750 7.989 1.00 0.00 C ATOM 385 C SER A 28 -0.815 -1.257 6.558 1.00 0.00 C ATOM 386 O SER A 28 -1.690 -0.842 5.790 1.00 0.00 O ATOM 387 CB SER A 28 -0.876 -1.908 8.971 1.00 0.00 C ATOM 388 OG SER A 28 -2.201 -2.424 9.001 1.00 0.00 O ATOM 0 H SER A 28 -2.753 -0.201 7.892 1.00 0.00 H new ATOM 0 HA SER A 28 0.197 -0.253 8.166 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.181 -2.699 8.690 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.591 -1.573 9.968 1.00 0.00 H new ATOM 0 HG SER A 28 -2.248 -3.167 9.638 1.00 0.00 H new ATOM 394 N CYS A 29 0.086 -2.154 6.193 1.00 0.00 N ATOM 395 CA CYS A 29 0.074 -2.699 4.852 1.00 0.00 C ATOM 396 C CYS A 29 -1.183 -3.525 4.647 1.00 0.00 C ATOM 397 O CYS A 29 -1.872 -3.881 5.602 1.00 0.00 O ATOM 398 CB CYS A 29 1.319 -3.539 4.595 1.00 0.00 C ATOM 399 SG CYS A 29 2.878 -2.608 4.773 1.00 0.00 S ATOM 0 H CYS A 29 0.824 -2.514 6.799 1.00 0.00 H new ATOM 0 HA CYS A 29 0.077 -1.875 4.138 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.328 -4.382 5.287 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.266 -3.953 3.588 1.00 0.00 H new ATOM 404 N THR A 30 -1.481 -3.815 3.408 1.00 0.00 N ATOM 405 CA THR A 30 -2.665 -4.580 3.075 1.00 0.00 C ATOM 406 C THR A 30 -2.360 -5.524 1.929 1.00 0.00 C ATOM 407 O THR A 30 -1.282 -5.477 1.343 1.00 0.00 O ATOM 408 CB THR A 30 -3.808 -3.634 2.660 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.012 -4.351 2.465 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.509 -2.894 1.371 1.00 0.00 C ATOM 0 H THR A 30 -0.919 -3.533 2.604 1.00 0.00 H new ATOM 0 HA THR A 30 -2.970 -5.152 3.951 1.00 0.00 H new ATOM 0 HB THR A 30 -3.908 -2.917 3.475 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.749 -3.721 2.322 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.346 -2.241 1.124 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.607 -2.295 1.496 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.359 -3.613 0.565 1.00 0.00 H new ATOM 418 N SER A 31 -3.325 -6.341 1.589 1.00 0.00 N ATOM 419 CA SER A 31 -3.195 -7.259 0.482 1.00 0.00 C ATOM 420 C SER A 31 -4.407 -7.083 -0.427 1.00 0.00 C ATOM 421 O SER A 31 -4.724 -7.933 -1.261 1.00 0.00 O ATOM 422 CB SER A 31 -3.059 -8.689 1.007 1.00 0.00 C ATOM 423 OG SER A 31 -4.086 -9.002 1.939 1.00 0.00 O ATOM 0 H SER A 31 -4.223 -6.390 2.070 1.00 0.00 H new ATOM 0 HA SER A 31 -2.296 -7.051 -0.099 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.098 -9.389 0.173 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.086 -8.812 1.482 1.00 0.00 H new ATOM 0 HG SER A 31 -3.972 -9.923 2.254 1.00 0.00 H new ATOM 429 N ALA A 32 -5.074 -5.941 -0.233 1.00 0.00 N ATOM 430 CA ALA A 32 -6.266 -5.563 -0.985 1.00 0.00 C ATOM 431 C ALA A 32 -5.965 -5.342 -2.454 1.00 0.00 C ATOM 432 O ALA A 32 -4.851 -4.985 -2.828 1.00 0.00 O ATOM 433 CB ALA A 32 -6.865 -4.286 -0.391 1.00 0.00 C ATOM 0 H ALA A 32 -4.795 -5.247 0.460 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.978 -6.385 -0.910 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.755 -4.005 -0.954 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.135 -4.461 0.651 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.132 -3.481 -0.446 1.00 0.00 H new ATOM 439 N GLY A 33 -6.978 -5.531 -3.281 1.00 0.00 N ATOM 440 CA GLY A 33 -6.832 -5.325 -4.706 1.00 0.00 C ATOM 441 C GLY A 33 -6.012 -6.391 -5.404 1.00 0.00 C ATOM 442 O GLY A 33 -5.816 -6.318 -6.619 1.00 0.00 O ATOM 0 H GLY A 33 -7.909 -5.827 -2.988 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.822 -5.288 -5.160 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.367 -4.354 -4.876 1.00 0.00 H new ATOM 446 N ARG A 34 -5.520 -7.380 -4.662 1.00 0.00 N ATOM 447 CA ARG A 34 -4.723 -8.427 -5.274 1.00 0.00 C ATOM 448 C ARG A 34 -5.447 -9.766 -5.245 1.00 0.00 C ATOM 449 O ARG A 34 -6.599 -9.848 -4.816 1.00 0.00 O ATOM 450 CB ARG A 34 -3.379 -8.574 -4.585 1.00 0.00 C ATOM 451 CG ARG A 34 -2.818 -7.318 -3.958 1.00 0.00 C ATOM 452 CD ARG A 34 -1.391 -7.562 -3.492 1.00 0.00 C ATOM 453 NE ARG A 34 -0.588 -8.101 -4.554 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.426 -9.366 -4.789 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.021 -10.257 -4.019 1.00 0.00 N ATOM 456 NH2 ARG A 34 0.322 -9.722 -5.807 1.00 0.00 N ATOM 0 H ARG A 34 -5.658 -7.474 -3.656 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.562 -8.132 -6.311 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.471 -9.334 -3.809 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.658 -8.947 -5.313 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.839 -6.501 -4.679 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.438 -7.015 -3.114 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.955 -6.627 -3.140 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.393 -8.251 -2.647 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.111 -7.441 -5.168 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.606 -9.950 -3.242 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.896 -11.253 -4.201 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.760 -9.010 -6.392 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.465 -10.711 -6.013 1.00 0.00 H new ATOM 470 N SER A 35 -4.765 -10.807 -5.719 1.00 0.00 N ATOM 471 CA SER A 35 -5.352 -12.139 -5.769 1.00 0.00 C ATOM 472 C SER A 35 -4.447 -13.224 -5.165 1.00 0.00 C ATOM 473 O SER A 35 -4.918 -14.332 -4.900 1.00 0.00 O ATOM 474 CB SER A 35 -5.697 -12.492 -7.220 1.00 0.00 C ATOM 475 OG SER A 35 -4.606 -12.224 -8.092 1.00 0.00 O ATOM 0 H SER A 35 -3.810 -10.752 -6.072 1.00 0.00 H new ATOM 0 HA SER A 35 -6.254 -12.113 -5.158 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.967 -13.546 -7.285 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.568 -11.920 -7.538 1.00 0.00 H new ATOM 0 HG SER A 35 -4.855 -12.461 -9.010 1.00 0.00 H new ATOM 481 N ASP A 36 -3.161 -12.932 -4.953 1.00 0.00 N ATOM 482 CA ASP A 36 -2.253 -13.920 -4.396 1.00 0.00 C ATOM 483 C ASP A 36 -1.875 -13.583 -2.963 1.00 0.00 C ATOM 484 O ASP A 36 -2.611 -13.902 -2.029 1.00 0.00 O ATOM 485 CB ASP A 36 -1.007 -14.073 -5.277 1.00 0.00 C ATOM 486 CG ASP A 36 -0.426 -12.761 -5.747 1.00 0.00 C ATOM 487 OD1 ASP A 36 -1.102 -12.038 -6.498 1.00 0.00 O ATOM 488 OD2 ASP A 36 0.707 -12.440 -5.345 1.00 0.00 O ATOM 0 H ASP A 36 -2.735 -12.028 -5.158 1.00 0.00 H new ATOM 0 HA ASP A 36 -2.774 -14.877 -4.378 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.245 -14.618 -4.720 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.261 -14.679 -6.147 1.00 0.00 H new ATOM 493 N GLY A 37 -0.742 -12.933 -2.774 1.00 0.00 N ATOM 494 CA GLY A 37 -0.342 -12.589 -1.425 1.00 0.00 C ATOM 495 C GLY A 37 0.862 -11.666 -1.287 1.00 0.00 C ATOM 496 O GLY A 37 1.670 -11.850 -0.380 1.00 0.00 O ATOM 0 H GLY A 37 -0.101 -12.641 -3.512 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.190 -12.120 -0.927 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -0.127 -13.512 -0.887 1.00 0.00 H new ATOM 500 N LYS A 38 0.980 -10.655 -2.139 1.00 0.00 N ATOM 501 CA LYS A 38 2.071 -9.708 -2.039 1.00 0.00 C ATOM 502 C LYS A 38 1.576 -8.451 -1.334 1.00 0.00 C ATOM 503 O LYS A 38 1.146 -7.503 -1.994 1.00 0.00 O ATOM 504 CB LYS A 38 2.559 -9.358 -3.435 1.00 0.00 C ATOM 505 CG LYS A 38 2.983 -10.572 -4.232 1.00 0.00 C ATOM 506 CD LYS A 38 3.547 -10.219 -5.601 1.00 0.00 C ATOM 507 CE LYS A 38 3.923 -11.465 -6.389 1.00 0.00 C ATOM 508 NZ LYS A 38 4.873 -12.332 -5.646 1.00 0.00 N ATOM 0 H LYS A 38 0.331 -10.474 -2.905 1.00 0.00 H new ATOM 0 HA LYS A 38 2.892 -10.143 -1.470 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.766 -8.836 -3.971 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.400 -8.668 -3.358 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.734 -11.126 -3.668 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.126 -11.234 -4.358 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.811 -9.642 -6.161 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.425 -9.585 -5.481 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.022 -12.032 -6.621 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.369 -11.171 -7.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.258 -13.055 -6.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.651 -11.753 -5.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.376 -12.797 -4.859 1.00 0.00 H new ATOM 522 N MET A 39 1.595 -8.451 -0.002 1.00 0.00 N ATOM 523 CA MET A 39 1.102 -7.311 0.756 1.00 0.00 C ATOM 524 C MET A 39 1.827 -6.024 0.361 1.00 0.00 C ATOM 525 O MET A 39 3.043 -6.004 0.158 1.00 0.00 O ATOM 526 CB MET A 39 1.218 -7.546 2.264 1.00 0.00 C ATOM 527 CG MET A 39 0.604 -8.855 2.757 1.00 0.00 C ATOM 528 SD MET A 39 1.629 -10.298 2.408 1.00 0.00 S ATOM 529 CE MET A 39 0.644 -11.596 3.151 1.00 0.00 C ATOM 0 H MET A 39 1.944 -9.222 0.567 1.00 0.00 H new ATOM 0 HA MET A 39 0.046 -7.198 0.511 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.272 -7.529 2.540 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.738 -6.717 2.785 1.00 0.00 H new ATOM 0 HG2 MET A 39 0.437 -8.788 3.832 1.00 0.00 H new ATOM 0 HG3 MET A 39 -0.372 -8.989 2.290 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.146 -12.555 3.018 1.00 0.00 H new ATOM 0 HE2 MET A 39 0.521 -11.395 4.215 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.335 -11.629 2.672 1.00 0.00 H new ATOM 539 N TRP A 40 1.056 -4.960 0.226 1.00 0.00 N ATOM 540 CA TRP A 40 1.572 -3.667 -0.182 1.00 0.00 C ATOM 541 C TRP A 40 1.018 -2.548 0.694 1.00 0.00 C ATOM 542 O TRP A 40 0.440 -2.791 1.749 1.00 0.00 O ATOM 543 CB TRP A 40 1.155 -3.405 -1.634 1.00 0.00 C ATOM 544 CG TRP A 40 -0.337 -3.463 -1.813 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.135 -4.568 -1.773 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.213 -2.353 -2.003 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.444 -4.209 -1.952 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.516 -2.857 -2.094 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.016 -0.985 -2.114 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.618 -2.037 -2.284 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.111 -0.166 -2.301 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.399 -0.696 -2.380 1.00 0.00 C ATOM 0 H TRP A 40 0.050 -4.969 0.397 1.00 0.00 H new ATOM 0 HA TRP A 40 2.657 -3.681 -0.082 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.519 -2.426 -1.944 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.627 -4.141 -2.285 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.785 -5.579 -1.622 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.237 -4.850 -1.975 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.022 -0.567 -2.055 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.615 -2.447 -2.353 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.969 0.901 -2.387 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.238 -0.031 -2.520 1.00 0.00 H new ATOM 563 N CYS A 41 1.185 -1.327 0.215 1.00 0.00 N ATOM 564 CA CYS A 41 0.698 -0.132 0.885 1.00 0.00 C ATOM 565 C CYS A 41 0.679 1.023 -0.112 1.00 0.00 C ATOM 566 O CYS A 41 1.523 1.089 -1.004 1.00 0.00 O ATOM 567 CB CYS A 41 1.553 0.207 2.111 1.00 0.00 C ATOM 568 SG CYS A 41 3.340 -0.094 1.909 1.00 0.00 S ATOM 0 H CYS A 41 1.669 -1.135 -0.662 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.315 -0.312 1.246 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.402 1.257 2.361 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.195 -0.377 2.958 1.00 0.00 H new ATOM 573 N ALA A 42 -0.301 1.909 0.012 1.00 0.00 N ATOM 574 CA ALA A 42 -0.420 3.029 -0.914 1.00 0.00 C ATOM 575 C ALA A 42 0.672 4.046 -0.683 1.00 0.00 C ATOM 576 O ALA A 42 1.140 4.220 0.439 1.00 0.00 O ATOM 577 CB ALA A 42 -1.770 3.696 -0.775 1.00 0.00 C ATOM 0 H ALA A 42 -1.018 1.876 0.736 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.319 2.631 -1.924 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.838 4.529 -1.475 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.557 2.974 -0.993 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.890 4.067 0.243 1.00 0.00 H new ATOM 583 N THR A 43 1.062 4.726 -1.742 1.00 0.00 N ATOM 584 CA THR A 43 2.089 5.741 -1.649 1.00 0.00 C ATOM 585 C THR A 43 1.445 7.124 -1.546 1.00 0.00 C ATOM 586 O THR A 43 2.125 8.155 -1.569 1.00 0.00 O ATOM 587 CB THR A 43 3.027 5.622 -2.852 1.00 0.00 C ATOM 588 OG1 THR A 43 2.322 5.793 -4.070 1.00 0.00 O ATOM 589 CG2 THR A 43 3.707 4.275 -2.921 1.00 0.00 C ATOM 0 H THR A 43 0.681 4.593 -2.679 1.00 0.00 H new ATOM 0 HA THR A 43 2.685 5.597 -0.748 1.00 0.00 H new ATOM 0 HB THR A 43 3.773 6.405 -2.718 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.795 5.326 -4.790 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.361 4.242 -3.792 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.297 4.119 -2.018 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.954 3.491 -3.003 1.00 0.00 H new ATOM 597 N THR A 44 0.121 7.118 -1.405 1.00 0.00 N ATOM 598 CA THR A 44 -0.666 8.334 -1.265 1.00 0.00 C ATOM 599 C THR A 44 -1.584 8.204 -0.050 1.00 0.00 C ATOM 600 O THR A 44 -1.916 7.087 0.355 1.00 0.00 O ATOM 601 CB THR A 44 -1.498 8.577 -2.533 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.338 7.466 -2.806 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.659 8.818 -3.768 1.00 0.00 C ATOM 0 H THR A 44 -0.436 6.263 -1.385 1.00 0.00 H new ATOM 0 HA THR A 44 0.003 9.183 -1.124 1.00 0.00 H new ATOM 0 HB THR A 44 -2.078 9.475 -2.322 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.276 7.749 -2.771 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.312 8.982 -4.625 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.032 9.697 -3.616 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.027 7.949 -3.954 1.00 0.00 H new ATOM 611 N ALA A 45 -1.995 9.333 0.528 1.00 0.00 N ATOM 612 CA ALA A 45 -2.885 9.321 1.694 1.00 0.00 C ATOM 613 C ALA A 45 -4.214 8.667 1.356 1.00 0.00 C ATOM 614 O ALA A 45 -4.826 8.011 2.193 1.00 0.00 O ATOM 615 CB ALA A 45 -3.112 10.729 2.208 1.00 0.00 C ATOM 0 H ALA A 45 -1.728 10.265 0.211 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.403 8.736 2.477 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.775 10.698 3.073 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.158 11.169 2.498 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.567 11.334 1.424 1.00 0.00 H new ATOM 621 N ASN A 46 -4.644 8.823 0.115 1.00 0.00 N ATOM 622 CA ASN A 46 -5.878 8.214 -0.338 1.00 0.00 C ATOM 623 C ASN A 46 -5.588 7.424 -1.602 1.00 0.00 C ATOM 624 O ASN A 46 -5.246 7.994 -2.638 1.00 0.00 O ATOM 625 CB ASN A 46 -6.969 9.266 -0.583 1.00 0.00 C ATOM 626 CG ASN A 46 -8.312 8.644 -0.893 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.512 8.053 -1.949 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.242 8.758 0.046 1.00 0.00 N ATOM 0 H ASN A 46 -4.155 9.367 -0.595 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.257 7.547 0.436 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.061 9.902 0.298 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.670 9.909 -1.411 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.164 8.346 -0.097 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.035 9.258 0.911 1.00 0.00 H new ATOM 635 N TYR A 47 -5.675 6.108 -1.497 1.00 0.00 N ATOM 636 CA TYR A 47 -5.378 5.241 -2.624 1.00 0.00 C ATOM 637 C TYR A 47 -6.528 5.186 -3.616 1.00 0.00 C ATOM 638 O TYR A 47 -6.299 5.084 -4.810 1.00 0.00 O ATOM 639 CB TYR A 47 -5.039 3.837 -2.142 1.00 0.00 C ATOM 640 CG TYR A 47 -4.551 2.938 -3.251 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.232 2.986 -3.667 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.407 2.060 -3.899 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.781 2.184 -4.686 1.00 0.00 C ATOM 644 CE2 TYR A 47 -4.958 1.258 -4.925 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.649 1.323 -5.311 1.00 0.00 C ATOM 646 OH TYR A 47 -3.205 0.525 -6.332 1.00 0.00 O ATOM 0 H TYR A 47 -5.948 5.618 -0.645 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.515 5.663 -3.138 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.274 3.899 -1.368 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.922 3.393 -1.683 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.546 3.665 -3.182 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.442 2.004 -3.594 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.747 2.230 -4.995 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.637 0.581 -5.422 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.228 0.576 -6.385 1.00 0.00 H new ATOM 656 N ASP A 48 -7.757 5.241 -3.121 1.00 0.00 N ATOM 657 CA ASP A 48 -8.937 5.187 -3.983 1.00 0.00 C ATOM 658 C ASP A 48 -8.891 6.247 -5.088 1.00 0.00 C ATOM 659 O ASP A 48 -9.454 6.065 -6.170 1.00 0.00 O ATOM 660 CB ASP A 48 -10.200 5.384 -3.148 1.00 0.00 C ATOM 661 CG ASP A 48 -10.624 4.135 -2.407 1.00 0.00 C ATOM 662 OD1 ASP A 48 -9.986 3.079 -2.594 1.00 0.00 O ATOM 663 OD2 ASP A 48 -11.608 4.211 -1.642 1.00 0.00 O ATOM 0 H ASP A 48 -7.966 5.323 -2.126 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.948 4.206 -4.458 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.031 6.186 -2.429 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.012 5.706 -3.800 1.00 0.00 H new ATOM 668 N ASP A 49 -8.236 7.363 -4.793 1.00 0.00 N ATOM 669 CA ASP A 49 -8.120 8.471 -5.738 1.00 0.00 C ATOM 670 C ASP A 49 -6.955 8.292 -6.709 1.00 0.00 C ATOM 671 O ASP A 49 -7.156 8.090 -7.910 1.00 0.00 O ATOM 672 CB ASP A 49 -7.942 9.790 -4.986 1.00 0.00 C ATOM 673 CG ASP A 49 -9.242 10.345 -4.459 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.307 9.804 -4.810 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.202 11.334 -3.705 1.00 0.00 O ATOM 0 H ASP A 49 -7.773 7.527 -3.899 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.043 8.486 -6.318 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.254 9.638 -4.154 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.483 10.522 -5.650 1.00 0.00 H new ATOM 680 N ASP A 50 -5.738 8.430 -6.192 1.00 0.00 N ATOM 681 CA ASP A 50 -4.522 8.350 -7.011 1.00 0.00 C ATOM 682 C ASP A 50 -4.184 6.938 -7.471 1.00 0.00 C ATOM 683 O ASP A 50 -3.587 6.763 -8.537 1.00 0.00 O ATOM 684 CB ASP A 50 -3.334 8.929 -6.245 1.00 0.00 C ATOM 685 CG ASP A 50 -3.438 10.426 -6.060 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.325 10.877 -5.308 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.638 11.153 -6.677 1.00 0.00 O ATOM 0 H ASP A 50 -5.562 8.599 -5.202 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.725 8.935 -7.908 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.267 8.449 -5.269 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.413 8.695 -6.779 1.00 0.00 H new ATOM 692 N ARG A 51 -4.559 5.939 -6.680 1.00 0.00 N ATOM 693 CA ARG A 51 -4.301 4.541 -7.000 1.00 0.00 C ATOM 694 C ARG A 51 -2.838 4.268 -7.343 1.00 0.00 C ATOM 695 O ARG A 51 -2.527 3.569 -8.309 1.00 0.00 O ATOM 696 CB ARG A 51 -5.246 4.088 -8.096 1.00 0.00 C ATOM 697 CG ARG A 51 -6.678 4.209 -7.645 1.00 0.00 C ATOM 698 CD ARG A 51 -7.392 2.882 -7.681 1.00 0.00 C ATOM 699 NE ARG A 51 -8.193 2.728 -8.894 1.00 0.00 N ATOM 700 CZ ARG A 51 -8.855 1.619 -9.218 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.750 0.535 -8.460 1.00 0.00 N ATOM 702 NH2 ARG A 51 -9.610 1.602 -10.312 1.00 0.00 N ATOM 0 H ARG A 51 -5.051 6.077 -5.797 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.495 3.949 -6.106 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -5.089 4.690 -8.991 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -5.030 3.054 -8.365 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.707 4.610 -6.632 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -7.201 4.920 -8.284 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.662 2.075 -7.623 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.036 2.792 -6.806 1.00 0.00 H new ATOM 0 HE ARG A 51 -8.248 3.521 -9.533 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.161 0.550 -7.627 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -9.258 -0.313 -8.710 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -9.679 2.435 -10.897 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -10.120 0.756 -10.567 1.00 0.00 H new ATOM 716 N LYS A 52 -1.955 4.787 -6.502 1.00 0.00 N ATOM 717 CA LYS A 52 -0.524 4.576 -6.650 1.00 0.00 C ATOM 718 C LYS A 52 -0.055 3.754 -5.462 1.00 0.00 C ATOM 719 O LYS A 52 -0.258 4.135 -4.307 1.00 0.00 O ATOM 720 CB LYS A 52 0.215 5.911 -6.770 1.00 0.00 C ATOM 721 CG LYS A 52 -0.092 6.616 -8.084 1.00 0.00 C ATOM 722 CD LYS A 52 0.460 8.029 -8.151 1.00 0.00 C ATOM 723 CE LYS A 52 0.200 8.643 -9.519 1.00 0.00 C ATOM 724 NZ LYS A 52 0.502 10.097 -9.556 1.00 0.00 N ATOM 0 H LYS A 52 -2.210 5.364 -5.701 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.304 4.033 -7.569 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.065 6.557 -5.938 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.289 5.739 -6.693 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.322 6.032 -8.907 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.172 6.648 -8.227 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.002 8.642 -7.378 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.531 8.016 -7.950 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.807 8.130 -10.265 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.843 8.485 -9.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.309 10.468 -10.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.095 10.593 -8.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.504 10.250 -9.322 1.00 0.00 H new ATOM 738 N TRP A 53 0.463 2.572 -5.749 1.00 0.00 N ATOM 739 CA TRP A 53 0.836 1.637 -4.703 1.00 0.00 C ATOM 740 C TRP A 53 2.250 1.077 -4.828 1.00 0.00 C ATOM 741 O TRP A 53 2.978 1.348 -5.786 1.00 0.00 O ATOM 742 CB TRP A 53 -0.162 0.495 -4.750 1.00 0.00 C ATOM 743 CG TRP A 53 -0.093 -0.312 -5.997 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.347 0.065 -7.288 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.279 -1.660 -6.037 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.146 -1.005 -8.127 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.239 -2.086 -7.371 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.640 -2.533 -5.045 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.560 -3.391 -7.731 1.00 0.00 C ATOM 750 CZ3 TRP A 53 0.962 -3.829 -5.385 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.920 -4.251 -6.723 1.00 0.00 C ATOM 0 H TRP A 53 0.635 2.238 -6.697 1.00 0.00 H new ATOM 0 HA TRP A 53 0.822 2.177 -3.756 1.00 0.00 H new ATOM 0 HB2 TRP A 53 0.008 -0.159 -3.895 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.169 0.900 -4.646 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.658 1.051 -7.599 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.263 -0.998 -9.140 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.672 -2.211 -4.015 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.527 -3.714 -8.761 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.250 -4.528 -4.613 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.176 -5.272 -6.964 1.00 0.00 H new ATOM 762 N GLY A 54 2.593 0.267 -3.830 1.00 0.00 N ATOM 763 CA GLY A 54 3.878 -0.396 -3.748 1.00 0.00 C ATOM 764 C GLY A 54 3.864 -1.393 -2.608 1.00 0.00 C ATOM 765 O GLY A 54 3.126 -1.204 -1.648 1.00 0.00 O ATOM 0 H GLY A 54 1.973 0.054 -3.048 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.096 -0.905 -4.687 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.668 0.339 -3.592 1.00 0.00 H new ATOM 769 N PHE A 55 4.636 -2.467 -2.725 1.00 0.00 N ATOM 770 CA PHE A 55 4.670 -3.518 -1.708 1.00 0.00 C ATOM 771 C PHE A 55 5.140 -3.036 -0.346 1.00 0.00 C ATOM 772 O PHE A 55 5.820 -2.018 -0.219 1.00 0.00 O ATOM 773 CB PHE A 55 5.566 -4.659 -2.167 1.00 0.00 C ATOM 774 CG PHE A 55 4.965 -5.502 -3.245 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.660 -5.297 -3.642 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.696 -6.516 -3.841 1.00 0.00 C ATOM 777 CE1 PHE A 55 3.088 -6.082 -4.620 1.00 0.00 C ATOM 778 CE2 PHE A 55 5.128 -7.307 -4.822 1.00 0.00 C ATOM 779 CZ PHE A 55 3.819 -7.082 -5.210 1.00 0.00 C ATOM 0 H PHE A 55 5.252 -2.636 -3.520 1.00 0.00 H new ATOM 0 HA PHE A 55 3.640 -3.854 -1.590 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.509 -4.246 -2.525 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.799 -5.292 -1.311 1.00 0.00 H new ATOM 0 HD1 PHE A 55 3.079 -4.512 -3.181 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.718 -6.690 -3.537 1.00 0.00 H new ATOM 0 HE1 PHE A 55 2.065 -5.910 -4.922 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.703 -8.096 -5.283 1.00 0.00 H new ATOM 0 HZ PHE A 55 3.372 -7.695 -5.979 1.00 0.00 H new ATOM 789 N CYS A 56 4.779 -3.817 0.664 1.00 0.00 N ATOM 790 CA CYS A 56 5.151 -3.551 2.043 1.00 0.00 C ATOM 791 C CYS A 56 6.650 -3.759 2.196 1.00 0.00 C ATOM 792 O CYS A 56 7.204 -4.654 1.565 1.00 0.00 O ATOM 793 CB CYS A 56 4.388 -4.515 2.960 1.00 0.00 C ATOM 794 SG CYS A 56 4.328 -4.027 4.714 1.00 0.00 S ATOM 0 H CYS A 56 4.215 -4.659 0.546 1.00 0.00 H new ATOM 0 HA CYS A 56 4.900 -2.525 2.314 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.367 -4.612 2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.848 -5.501 2.889 1.00 0.00 H new ATOM 799 N PRO A 57 7.331 -2.948 3.023 1.00 0.00 N ATOM 800 CA PRO A 57 8.783 -3.066 3.233 1.00 0.00 C ATOM 801 C PRO A 57 9.187 -4.336 3.978 1.00 0.00 C ATOM 802 O PRO A 57 8.553 -5.383 3.847 1.00 0.00 O ATOM 803 CB PRO A 57 9.113 -1.816 4.045 1.00 0.00 C ATOM 804 CG PRO A 57 7.871 -1.579 4.800 1.00 0.00 C ATOM 805 CD PRO A 57 6.767 -1.844 3.822 1.00 0.00 C ATOM 0 HA PRO A 57 9.326 -3.138 2.291 1.00 0.00 H new ATOM 0 HB2 PRO A 57 9.964 -1.977 4.707 1.00 0.00 H new ATOM 0 HB3 PRO A 57 9.363 -0.971 3.403 1.00 0.00 H new ATOM 0 HG2 PRO A 57 7.801 -2.241 5.663 1.00 0.00 H new ATOM 0 HG3 PRO A 57 7.827 -0.557 5.178 1.00 0.00 H new ATOM 0 HD2 PRO A 57 5.840 -2.131 4.319 1.00 0.00 H new ATOM 0 HD3 PRO A 57 6.543 -0.970 3.211 1.00 0.00 H new ATOM 813 N ASP A 58 10.256 -4.233 4.744 1.00 0.00 N ATOM 814 CA ASP A 58 10.772 -5.368 5.508 1.00 0.00 C ATOM 815 C ASP A 58 9.751 -5.807 6.554 1.00 0.00 C ATOM 816 O ASP A 58 9.564 -5.141 7.574 1.00 0.00 O ATOM 817 CB ASP A 58 12.100 -5.002 6.172 1.00 0.00 C ATOM 818 CG ASP A 58 12.858 -6.208 6.680 1.00 0.00 C ATOM 819 OD1 ASP A 58 12.369 -7.343 6.511 1.00 0.00 O ATOM 820 OD2 ASP A 58 13.957 -6.021 7.234 1.00 0.00 O ATOM 0 H ASP A 58 10.791 -3.372 4.858 1.00 0.00 H new ATOM 0 HA ASP A 58 10.947 -6.200 4.826 1.00 0.00 H new ATOM 0 HB2 ASP A 58 12.722 -4.464 5.456 1.00 0.00 H new ATOM 0 HB3 ASP A 58 11.910 -4.323 7.003 1.00 0.00 H new ATOM 825 N GLN A 59 9.085 -6.921 6.281 1.00 0.00 N ATOM 826 CA GLN A 59 8.066 -7.451 7.179 1.00 0.00 C ATOM 827 C GLN A 59 8.697 -8.204 8.349 1.00 0.00 C ATOM 828 O GLN A 59 9.869 -8.580 8.297 1.00 0.00 O ATOM 829 CB GLN A 59 7.120 -8.374 6.407 1.00 0.00 C ATOM 830 CG GLN A 59 6.460 -7.711 5.212 1.00 0.00 C ATOM 831 CD GLN A 59 5.501 -8.634 4.488 1.00 0.00 C ATOM 832 OE1 GLN A 59 4.529 -9.112 5.072 1.00 0.00 O ATOM 833 NE2 GLN A 59 5.766 -8.888 3.214 1.00 0.00 N ATOM 0 H GLN A 59 9.233 -7.478 5.440 1.00 0.00 H new ATOM 0 HA GLN A 59 7.500 -6.612 7.585 1.00 0.00 H new ATOM 0 HB2 GLN A 59 7.677 -9.247 6.065 1.00 0.00 H new ATOM 0 HB3 GLN A 59 6.346 -8.735 7.084 1.00 0.00 H new ATOM 0 HG2 GLN A 59 5.922 -6.823 5.545 1.00 0.00 H new ATOM 0 HG3 GLN A 59 7.229 -7.375 4.517 1.00 0.00 H new ATOM 0 HE21 GLN A 59 6.583 -8.470 2.770 1.00 0.00 H new ATOM 0 HE22 GLN A 59 5.152 -9.502 2.678 1.00 0.00 H new ATOM 842 N GLY A 60 7.911 -8.418 9.401 1.00 0.00 N ATOM 843 CA GLY A 60 8.402 -9.124 10.570 1.00 0.00 C ATOM 844 C GLY A 60 7.298 -9.863 11.295 1.00 0.00 C ATOM 845 O GLY A 60 7.503 -11.035 11.660 1.00 0.00 O ATOM 0 H GLY A 60 6.940 -8.113 9.464 1.00 0.00 H new ATOM 0 HA2 GLY A 60 9.174 -9.832 10.268 1.00 0.00 H new ATOM 0 HA3 GLY A 60 8.870 -8.414 11.251 1.00 0.00 H new TER 849 GLY A 60