USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 464 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 50 GLN :FLIP amide:sc= -5.06! C(o=-6.1!,f=-3.8!) USER MOD Set 1.2: A 54 SER OG : rot 100:sc= 1.28 USER MOD Set 2.1: A 49 MET CE :methyl -149:sc= -2.43 (180deg=-1.17) USER MOD Set 2.2: A 64 CYS SG : rot -35:sc= -2.62 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -140:sc= -2.59! (180deg=-4.89!) USER MOD Single : A 34 ASN :FLIP amide:sc= -0.0278 F(o=-0.66,f=-0.028) USER MOD Single : A 35 THR OG1 : rot -170:sc= 0.87 USER MOD Single : A 41 TYR OH : rot -158:sc= -1.41 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.00845 USER MOD Single : A 46 SER OG : rot -79:sc= 0.548 USER MOD Single : A 48 GLN : amide:sc= -0.0492 X(o=-0.049,f=-0.049) USER MOD Single : A 51 THR OG1 : rot 73:sc= 0.319 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 76 ASN : amide:sc= -0.685 K(o=-0.69,f=-2.1) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 78 LYS NZ :NH3+ -138:sc= 1.09 (180deg=0.208) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 25 -1.647 2.738 -14.984 1.00 0.00 N ATOM 2 CA ASP A 25 -2.566 3.005 -13.846 1.00 0.00 C ATOM 3 C ASP A 25 -1.792 3.415 -12.598 1.00 0.00 C ATOM 4 O ASP A 25 -0.585 3.187 -12.500 1.00 0.00 O ATOM 5 CB ASP A 25 -3.380 1.740 -13.571 1.00 0.00 C ATOM 6 CG ASP A 25 -4.200 1.308 -14.771 1.00 0.00 C ATOM 7 OD1 ASP A 25 -5.246 1.940 -15.034 1.00 0.00 O ATOM 8 OD2 ASP A 25 -3.799 0.338 -15.446 1.00 0.00 O ATOM 0 HA ASP A 25 -3.229 3.830 -14.106 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.706 0.932 -13.285 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.044 1.915 -12.725 1.00 0.00 H new ATOM 15 N VAL A 26 -2.493 4.022 -11.645 1.00 0.00 N ATOM 16 CA VAL A 26 -1.871 4.464 -10.402 1.00 0.00 C ATOM 17 C VAL A 26 -1.239 3.294 -9.657 1.00 0.00 C ATOM 18 O VAL A 26 -1.937 2.487 -9.041 1.00 0.00 O ATOM 19 CB VAL A 26 -2.890 5.155 -9.478 1.00 0.00 C ATOM 20 CG1 VAL A 26 -2.187 5.795 -8.289 1.00 0.00 C ATOM 21 CG2 VAL A 26 -3.696 6.190 -10.249 1.00 0.00 C ATOM 0 H VAL A 26 -3.492 4.219 -11.710 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.095 5.180 -10.675 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.579 4.399 -9.100 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.924 6.278 -7.648 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.660 5.028 -7.722 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.473 6.538 -8.645 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.411 6.668 -9.579 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.023 6.944 -10.659 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.232 5.701 -11.063 1.00 0.00 H new ATOM 31 N MET A 27 0.085 3.207 -9.717 1.00 0.00 N ATOM 32 CA MET A 27 0.815 2.136 -9.047 1.00 0.00 C ATOM 33 C MET A 27 1.069 2.485 -7.586 1.00 0.00 C ATOM 34 O MET A 27 1.236 3.652 -7.233 1.00 0.00 O ATOM 35 CB MET A 27 2.138 1.866 -9.764 1.00 0.00 C ATOM 36 CG MET A 27 2.010 1.829 -11.278 1.00 0.00 C ATOM 37 SD MET A 27 3.459 1.116 -12.081 1.00 0.00 S ATOM 38 CE MET A 27 2.871 -0.541 -12.425 1.00 0.00 C ATOM 0 H MET A 27 0.676 3.866 -10.224 1.00 0.00 H new ATOM 0 HA MET A 27 0.205 1.233 -9.082 1.00 0.00 H new ATOM 0 HB2 MET A 27 2.857 2.637 -9.487 1.00 0.00 H new ATOM 0 HB3 MET A 27 2.542 0.915 -9.418 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.127 1.250 -11.550 1.00 0.00 H new ATOM 0 HG3 MET A 27 1.855 2.842 -11.650 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.656 -1.110 -12.923 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.603 -1.034 -11.490 1.00 0.00 H new ATOM 0 HE3 MET A 27 1.995 -0.489 -13.072 1.00 0.00 H new ATOM 48 N TRP A 28 1.089 1.462 -6.738 1.00 0.00 N ATOM 49 CA TRP A 28 1.312 1.655 -5.310 1.00 0.00 C ATOM 50 C TRP A 28 2.352 0.674 -4.777 1.00 0.00 C ATOM 51 O TRP A 28 2.973 -0.064 -5.540 1.00 0.00 O ATOM 52 CB TRP A 28 -0.004 1.489 -4.546 1.00 0.00 C ATOM 53 CG TRP A 28 -0.981 2.595 -4.799 1.00 0.00 C ATOM 54 CD1 TRP A 28 -1.670 2.831 -5.953 1.00 0.00 C ATOM 55 CD2 TRP A 28 -1.378 3.617 -3.878 1.00 0.00 C ATOM 56 NE1 TRP A 28 -2.472 3.936 -5.806 1.00 0.00 N ATOM 57 CE2 TRP A 28 -2.309 4.437 -4.541 1.00 0.00 C ATOM 58 CE3 TRP A 28 -1.037 3.918 -2.555 1.00 0.00 C ATOM 59 CZ2 TRP A 28 -2.903 5.537 -3.928 1.00 0.00 C ATOM 60 CZ3 TRP A 28 -1.627 5.010 -1.948 1.00 0.00 C ATOM 61 CH2 TRP A 28 -2.551 5.809 -2.634 1.00 0.00 C ATOM 0 H TRP A 28 0.953 0.490 -7.015 1.00 0.00 H new ATOM 0 HA TRP A 28 1.691 2.666 -5.160 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.461 0.540 -4.825 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.208 1.439 -3.478 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.595 2.236 -6.851 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.088 4.321 -6.522 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -0.326 3.308 -2.018 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.616 6.154 -4.455 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.371 5.252 -0.927 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -2.994 6.656 -2.132 1.00 0.00 H new ATOM 72 N GLU A 29 2.536 0.680 -3.460 1.00 0.00 N ATOM 73 CA GLU A 29 3.492 -0.202 -2.799 1.00 0.00 C ATOM 74 C GLU A 29 3.003 -0.530 -1.393 1.00 0.00 C ATOM 75 O GLU A 29 2.142 0.166 -0.860 1.00 0.00 O ATOM 76 CB GLU A 29 4.872 0.455 -2.736 1.00 0.00 C ATOM 77 CG GLU A 29 4.831 1.919 -2.325 1.00 0.00 C ATOM 78 CD GLU A 29 6.163 2.418 -1.800 1.00 0.00 C ATOM 79 OE1 GLU A 29 7.064 2.680 -2.623 1.00 0.00 O ATOM 80 OE2 GLU A 29 6.303 2.545 -0.565 1.00 0.00 O ATOM 0 H GLU A 29 2.029 1.294 -2.823 1.00 0.00 H new ATOM 0 HA GLU A 29 3.575 -1.124 -3.374 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.495 -0.095 -2.030 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.349 0.374 -3.713 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.533 2.524 -3.181 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.069 2.055 -1.558 1.00 0.00 H new ATOM 87 N TYR A 30 3.542 -1.587 -0.791 1.00 0.00 N ATOM 88 CA TYR A 30 3.128 -1.974 0.555 1.00 0.00 C ATOM 89 C TYR A 30 4.284 -2.578 1.349 1.00 0.00 C ATOM 90 O TYR A 30 5.096 -3.333 0.812 1.00 0.00 O ATOM 91 CB TYR A 30 1.955 -2.959 0.493 1.00 0.00 C ATOM 92 CG TYR A 30 2.342 -4.362 0.071 1.00 0.00 C ATOM 93 CD1 TYR A 30 2.997 -5.216 0.949 1.00 0.00 C ATOM 94 CD2 TYR A 30 2.046 -4.831 -1.203 1.00 0.00 C ATOM 95 CE1 TYR A 30 3.347 -6.498 0.570 1.00 0.00 C ATOM 96 CE2 TYR A 30 2.394 -6.111 -1.589 1.00 0.00 C ATOM 97 CZ TYR A 30 3.044 -6.940 -0.700 1.00 0.00 C ATOM 98 OH TYR A 30 3.390 -8.216 -1.081 1.00 0.00 O ATOM 0 H TYR A 30 4.257 -2.184 -1.207 1.00 0.00 H new ATOM 0 HA TYR A 30 2.806 -1.070 1.072 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.482 -3.005 1.474 1.00 0.00 H new ATOM 0 HB3 TYR A 30 1.210 -2.575 -0.203 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.237 -4.872 1.944 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.536 -4.185 -1.902 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.855 -7.150 1.265 1.00 0.00 H new ATOM 0 HE2 TYR A 30 2.158 -6.461 -2.583 1.00 0.00 H new ATOM 0 HH TYR A 30 3.104 -8.370 -2.006 1.00 0.00 H new ATOM 108 N LYS A 31 4.339 -2.246 2.634 1.00 0.00 N ATOM 109 CA LYS A 31 5.378 -2.754 3.519 1.00 0.00 C ATOM 110 C LYS A 31 4.759 -3.295 4.804 1.00 0.00 C ATOM 111 O LYS A 31 4.052 -2.577 5.513 1.00 0.00 O ATOM 112 CB LYS A 31 6.392 -1.655 3.845 1.00 0.00 C ATOM 113 CG LYS A 31 7.490 -2.095 4.799 1.00 0.00 C ATOM 114 CD LYS A 31 8.065 -0.913 5.563 1.00 0.00 C ATOM 115 CE LYS A 31 9.038 -0.116 4.708 1.00 0.00 C ATOM 116 NZ LYS A 31 10.374 0.007 5.354 1.00 0.00 N ATOM 0 H LYS A 31 3.671 -1.623 3.087 1.00 0.00 H new ATOM 0 HA LYS A 31 5.898 -3.565 3.009 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.847 -1.307 2.918 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.865 -0.805 4.279 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.092 -2.826 5.502 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.284 -2.590 4.240 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.255 -0.264 5.895 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.574 -1.270 6.458 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.148 -0.599 3.737 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.630 0.878 4.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.746 0.966 5.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.284 -0.172 6.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.026 -0.688 4.937 1.00 0.00 H new ATOM 130 N TRP A 32 5.024 -4.563 5.098 1.00 0.00 N ATOM 131 CA TRP A 32 4.487 -5.199 6.296 1.00 0.00 C ATOM 132 C TRP A 32 4.922 -4.451 7.552 1.00 0.00 C ATOM 133 O TRP A 32 4.097 -4.088 8.389 1.00 0.00 O ATOM 134 CB TRP A 32 4.945 -6.655 6.372 1.00 0.00 C ATOM 135 CG TRP A 32 4.444 -7.496 5.238 1.00 0.00 C ATOM 136 CD1 TRP A 32 5.188 -8.045 4.235 1.00 0.00 C ATOM 137 CD2 TRP A 32 3.088 -7.881 4.989 1.00 0.00 C ATOM 138 NE1 TRP A 32 4.378 -8.749 3.378 1.00 0.00 N ATOM 139 CE2 TRP A 32 3.084 -8.664 3.818 1.00 0.00 C ATOM 140 CE3 TRP A 32 1.875 -7.641 5.642 1.00 0.00 C ATOM 141 CZ2 TRP A 32 1.916 -9.207 3.290 1.00 0.00 C ATOM 142 CZ3 TRP A 32 0.716 -8.181 5.116 1.00 0.00 C ATOM 143 CH2 TRP A 32 0.745 -8.956 3.950 1.00 0.00 C ATOM 0 H TRP A 32 5.607 -5.171 4.523 1.00 0.00 H new ATOM 0 HA TRP A 32 3.399 -5.169 6.237 1.00 0.00 H new ATOM 0 HB2 TRP A 32 6.035 -6.685 6.383 1.00 0.00 H new ATOM 0 HB3 TRP A 32 4.604 -7.087 7.313 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.258 -7.941 4.130 1.00 0.00 H new ATOM 0 HE1 TRP A 32 4.690 -9.253 2.548 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.844 -7.044 6.542 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 1.934 -9.805 2.391 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -0.226 -8.002 5.612 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -0.177 -9.364 3.564 1.00 0.00 H new ATOM 154 N GLU A 33 6.225 -4.224 7.672 1.00 0.00 N ATOM 155 CA GLU A 33 6.775 -3.519 8.825 1.00 0.00 C ATOM 156 C GLU A 33 6.571 -2.013 8.691 1.00 0.00 C ATOM 157 O GLU A 33 6.328 -1.505 7.596 1.00 0.00 O ATOM 158 CB GLU A 33 8.265 -3.836 8.979 1.00 0.00 C ATOM 159 CG GLU A 33 8.570 -4.794 10.118 1.00 0.00 C ATOM 160 CD GLU A 33 9.988 -5.328 10.067 1.00 0.00 C ATOM 161 OE1 GLU A 33 10.914 -4.531 9.807 1.00 0.00 O ATOM 162 OE2 GLU A 33 10.173 -6.544 10.287 1.00 0.00 O ATOM 0 H GLU A 33 6.920 -4.517 6.986 1.00 0.00 H new ATOM 0 HA GLU A 33 6.246 -3.859 9.715 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.635 -4.264 8.047 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.810 -2.906 9.142 1.00 0.00 H new ATOM 0 HG2 GLU A 33 8.412 -4.285 11.069 1.00 0.00 H new ATOM 0 HG3 GLU A 33 7.870 -5.629 10.083 1.00 0.00 H new ATOM 169 N ASN A 34 6.675 -1.305 9.811 1.00 0.00 N ATOM 170 CA ASN A 34 6.506 0.143 9.820 1.00 0.00 C ATOM 171 C ASN A 34 7.825 0.839 10.136 1.00 0.00 C ATOM 172 O ASN A 34 7.857 1.839 10.854 1.00 0.00 O ATOM 173 CB ASN A 34 5.442 0.548 10.843 1.00 0.00 C ATOM 174 CG ASN A 34 5.660 -0.105 12.193 1.00 0.00 C ATOM 175 OD1 ASN A 34 5.247 -1.362 12.316 1.00 0.00 O flip ATOM 176 ND2 ASN A 34 6.196 0.510 13.115 1.00 0.00 N flip ATOM 0 H ASN A 34 6.876 -1.711 10.725 1.00 0.00 H new ATOM 0 HA ASN A 34 6.180 0.454 8.827 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.449 1.632 10.961 1.00 0.00 H new ATOM 0 HB3 ASN A 34 4.457 0.275 10.465 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.498 1.474 12.977 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.338 0.055 14.017 1.00 0.00 H new ATOM 183 N THR A 35 8.912 0.300 9.596 1.00 0.00 N ATOM 184 CA THR A 35 10.240 0.861 9.819 1.00 0.00 C ATOM 185 C THR A 35 10.728 1.610 8.583 1.00 0.00 C ATOM 186 O THR A 35 9.960 1.874 7.658 1.00 0.00 O ATOM 187 CB THR A 35 11.237 -0.247 10.170 1.00 0.00 C ATOM 188 OG1 THR A 35 11.797 -0.804 8.996 1.00 0.00 O ATOM 189 CG2 THR A 35 10.628 -1.380 10.958 1.00 0.00 C ATOM 0 H THR A 35 8.900 -0.527 8.999 1.00 0.00 H new ATOM 0 HA THR A 35 10.171 1.561 10.652 1.00 0.00 H new ATOM 0 HB THR A 35 11.994 0.237 10.787 1.00 0.00 H new ATOM 0 HG1 THR A 35 12.307 -1.608 9.227 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.392 -2.127 11.171 1.00 0.00 H new ATOM 0 HG22 THR A 35 10.225 -0.996 11.895 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.826 -1.836 10.378 1.00 0.00 H new ATOM 197 N GLY A 36 12.018 1.929 8.570 1.00 0.00 N ATOM 198 CA GLY A 36 12.604 2.622 7.440 1.00 0.00 C ATOM 199 C GLY A 36 13.594 1.752 6.687 1.00 0.00 C ATOM 200 O GLY A 36 14.189 2.188 5.701 1.00 0.00 O ATOM 0 H GLY A 36 12.670 1.718 9.326 1.00 0.00 H new ATOM 0 HA2 GLY A 36 11.813 2.941 6.761 1.00 0.00 H new ATOM 0 HA3 GLY A 36 13.107 3.524 7.789 1.00 0.00 H new ATOM 204 N ASP A 37 13.773 0.516 7.155 1.00 0.00 N ATOM 205 CA ASP A 37 14.695 -0.418 6.523 1.00 0.00 C ATOM 206 C ASP A 37 13.943 -1.574 5.869 1.00 0.00 C ATOM 207 O ASP A 37 14.404 -2.138 4.877 1.00 0.00 O ATOM 208 CB ASP A 37 15.689 -0.960 7.554 1.00 0.00 C ATOM 209 CG ASP A 37 14.999 -1.668 8.704 1.00 0.00 C ATOM 210 OD1 ASP A 37 14.669 -0.995 9.702 1.00 0.00 O ATOM 211 OD2 ASP A 37 14.793 -2.896 8.606 1.00 0.00 O ATOM 0 H ASP A 37 13.289 0.142 7.971 1.00 0.00 H new ATOM 0 HA ASP A 37 15.240 0.120 5.747 1.00 0.00 H new ATOM 0 HB2 ASP A 37 16.376 -1.651 7.065 1.00 0.00 H new ATOM 0 HB3 ASP A 37 16.289 -0.138 7.944 1.00 0.00 H new ATOM 216 N ALA A 38 12.784 -1.922 6.432 1.00 0.00 N ATOM 217 CA ALA A 38 11.961 -3.014 5.906 1.00 0.00 C ATOM 218 C ALA A 38 11.942 -3.022 4.379 1.00 0.00 C ATOM 219 O ALA A 38 12.188 -2.000 3.739 1.00 0.00 O ATOM 220 CB ALA A 38 10.541 -2.907 6.443 1.00 0.00 C ATOM 0 H ALA A 38 12.393 -1.462 7.254 1.00 0.00 H new ATOM 0 HA ALA A 38 12.405 -3.952 6.239 1.00 0.00 H new ATOM 0 HB1 ALA A 38 9.939 -3.724 6.045 1.00 0.00 H new ATOM 0 HB2 ALA A 38 10.558 -2.966 7.531 1.00 0.00 H new ATOM 0 HB3 ALA A 38 10.107 -1.955 6.138 1.00 0.00 H new ATOM 226 N GLU A 39 11.644 -4.182 3.802 1.00 0.00 N ATOM 227 CA GLU A 39 11.589 -4.323 2.354 1.00 0.00 C ATOM 228 C GLU A 39 10.546 -3.384 1.761 1.00 0.00 C ATOM 229 O GLU A 39 9.929 -2.594 2.476 1.00 0.00 O ATOM 230 CB GLU A 39 11.267 -5.770 1.974 1.00 0.00 C ATOM 231 CG GLU A 39 12.431 -6.725 2.182 1.00 0.00 C ATOM 232 CD GLU A 39 12.967 -7.286 0.879 1.00 0.00 C ATOM 233 OE1 GLU A 39 12.173 -7.872 0.114 1.00 0.00 O ATOM 234 OE2 GLU A 39 14.180 -7.139 0.624 1.00 0.00 O ATOM 0 H GLU A 39 11.437 -5.038 4.317 1.00 0.00 H new ATOM 0 HA GLU A 39 12.565 -4.058 1.947 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.417 -6.112 2.565 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.962 -5.803 0.928 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.233 -6.205 2.706 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.111 -7.547 2.823 1.00 0.00 H new ATOM 241 N LEU A 40 10.359 -3.470 0.452 1.00 0.00 N ATOM 242 CA LEU A 40 9.394 -2.623 -0.237 1.00 0.00 C ATOM 243 C LEU A 40 8.759 -3.353 -1.415 1.00 0.00 C ATOM 244 O LEU A 40 9.395 -3.555 -2.450 1.00 0.00 O ATOM 245 CB LEU A 40 10.072 -1.341 -0.723 1.00 0.00 C ATOM 246 CG LEU A 40 9.153 -0.125 -0.846 1.00 0.00 C ATOM 247 CD1 LEU A 40 7.931 -0.462 -1.687 1.00 0.00 C ATOM 248 CD2 LEU A 40 8.734 0.369 0.531 1.00 0.00 C ATOM 0 H LEU A 40 10.862 -4.117 -0.155 1.00 0.00 H new ATOM 0 HA LEU A 40 8.605 -2.369 0.471 1.00 0.00 H new ATOM 0 HB2 LEU A 40 10.883 -1.096 -0.037 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.524 -1.534 -1.696 1.00 0.00 H new ATOM 0 HG LEU A 40 9.704 0.673 -1.345 1.00 0.00 H new ATOM 0 HD11 LEU A 40 7.289 0.415 -1.763 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.248 -0.767 -2.684 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.379 -1.276 -1.217 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.080 1.235 0.424 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.202 -0.424 1.056 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.619 0.651 1.101 1.00 0.00 H new ATOM 260 N TYR A 41 7.496 -3.734 -1.254 1.00 0.00 N ATOM 261 CA TYR A 41 6.765 -4.428 -2.307 1.00 0.00 C ATOM 262 C TYR A 41 5.484 -3.676 -2.642 1.00 0.00 C ATOM 263 O TYR A 41 5.336 -2.505 -2.298 1.00 0.00 O ATOM 264 CB TYR A 41 6.423 -5.861 -1.888 1.00 0.00 C ATOM 265 CG TYR A 41 7.431 -6.493 -0.954 1.00 0.00 C ATOM 266 CD1 TYR A 41 7.508 -6.110 0.378 1.00 0.00 C ATOM 267 CD2 TYR A 41 8.301 -7.479 -1.405 1.00 0.00 C ATOM 268 CE1 TYR A 41 8.423 -6.689 1.237 1.00 0.00 C ATOM 269 CE2 TYR A 41 9.219 -8.063 -0.553 1.00 0.00 C ATOM 270 CZ TYR A 41 9.276 -7.665 0.765 1.00 0.00 C ATOM 271 OH TYR A 41 10.188 -8.246 1.617 1.00 0.00 O ATOM 0 H TYR A 41 6.957 -3.573 -0.403 1.00 0.00 H new ATOM 0 HA TYR A 41 7.405 -4.467 -3.189 1.00 0.00 H new ATOM 0 HB2 TYR A 41 5.446 -5.863 -1.404 1.00 0.00 H new ATOM 0 HB3 TYR A 41 6.337 -6.478 -2.782 1.00 0.00 H new ATOM 0 HD1 TYR A 41 6.841 -5.346 0.750 1.00 0.00 H new ATOM 0 HD2 TYR A 41 8.259 -7.794 -2.437 1.00 0.00 H new ATOM 0 HE1 TYR A 41 8.470 -6.379 2.271 1.00 0.00 H new ATOM 0 HE2 TYR A 41 9.889 -8.828 -0.918 1.00 0.00 H new ATOM 0 HH TYR A 41 10.922 -8.633 1.096 1.00 0.00 H new ATOM 281 N GLY A 42 4.558 -4.358 -3.305 1.00 0.00 N ATOM 282 CA GLY A 42 3.301 -3.743 -3.660 1.00 0.00 C ATOM 283 C GLY A 42 3.317 -2.978 -4.974 1.00 0.00 C ATOM 284 O GLY A 42 2.371 -2.244 -5.247 1.00 0.00 O ATOM 0 H GLY A 42 4.659 -5.328 -3.602 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.536 -4.517 -3.715 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.007 -3.061 -2.862 1.00 0.00 H new ATOM 288 N PRO A 43 4.355 -3.116 -5.831 1.00 0.00 N ATOM 289 CA PRO A 43 4.397 -2.398 -7.109 1.00 0.00 C ATOM 290 C PRO A 43 3.368 -2.932 -8.100 1.00 0.00 C ATOM 291 O PRO A 43 3.705 -3.311 -9.222 1.00 0.00 O ATOM 292 CB PRO A 43 5.816 -2.649 -7.617 1.00 0.00 C ATOM 293 CG PRO A 43 6.221 -3.932 -6.987 1.00 0.00 C ATOM 294 CD PRO A 43 5.544 -3.971 -5.644 1.00 0.00 C ATOM 0 HA PRO A 43 4.160 -1.341 -6.992 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.841 -2.717 -8.705 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.487 -1.839 -7.333 1.00 0.00 H new ATOM 0 HG2 PRO A 43 5.918 -4.780 -7.601 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.304 -3.988 -6.879 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.267 -4.987 -5.364 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.193 -3.589 -4.856 1.00 0.00 H new ATOM 302 N PHE A 44 2.111 -2.955 -7.673 1.00 0.00 N ATOM 303 CA PHE A 44 1.020 -3.436 -8.508 1.00 0.00 C ATOM 304 C PHE A 44 -0.020 -2.338 -8.691 1.00 0.00 C ATOM 305 O PHE A 44 -0.012 -1.338 -7.973 1.00 0.00 O ATOM 306 CB PHE A 44 0.379 -4.678 -7.882 1.00 0.00 C ATOM 307 CG PHE A 44 1.376 -5.625 -7.268 1.00 0.00 C ATOM 308 CD1 PHE A 44 1.793 -5.457 -5.957 1.00 0.00 C ATOM 309 CD2 PHE A 44 1.896 -6.680 -8.002 1.00 0.00 C ATOM 310 CE1 PHE A 44 2.710 -6.324 -5.390 1.00 0.00 C ATOM 311 CE2 PHE A 44 2.814 -7.548 -7.440 1.00 0.00 C ATOM 312 CZ PHE A 44 3.220 -7.369 -6.131 1.00 0.00 C ATOM 0 H PHE A 44 1.822 -2.643 -6.746 1.00 0.00 H new ATOM 0 HA PHE A 44 1.419 -3.708 -9.485 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -0.331 -4.364 -7.117 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -0.190 -5.208 -8.646 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.398 -4.640 -5.371 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.580 -6.826 -9.025 1.00 0.00 H new ATOM 0 HE1 PHE A 44 3.026 -6.182 -4.367 1.00 0.00 H new ATOM 0 HE2 PHE A 44 3.213 -8.365 -8.023 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.936 -8.047 -5.689 1.00 0.00 H new ATOM 322 N THR A 45 -0.910 -2.523 -9.657 1.00 0.00 N ATOM 323 CA THR A 45 -1.950 -1.538 -9.929 1.00 0.00 C ATOM 324 C THR A 45 -2.796 -1.284 -8.687 1.00 0.00 C ATOM 325 O THR A 45 -3.084 -2.207 -7.925 1.00 0.00 O ATOM 326 CB THR A 45 -2.841 -2.007 -11.080 1.00 0.00 C ATOM 327 OG1 THR A 45 -3.580 -3.156 -10.705 1.00 0.00 O ATOM 328 CG2 THR A 45 -2.066 -2.348 -12.335 1.00 0.00 C ATOM 0 H THR A 45 -0.933 -3.343 -10.264 1.00 0.00 H new ATOM 0 HA THR A 45 -1.464 -0.605 -10.214 1.00 0.00 H new ATOM 0 HB THR A 45 -3.501 -1.167 -11.297 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.145 -3.440 -11.453 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.757 -2.674 -13.112 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.523 -1.467 -12.678 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.359 -3.149 -12.120 1.00 0.00 H new ATOM 336 N SER A 46 -3.196 -0.028 -8.490 1.00 0.00 N ATOM 337 CA SER A 46 -4.018 0.339 -7.340 1.00 0.00 C ATOM 338 C SER A 46 -5.170 -0.646 -7.178 1.00 0.00 C ATOM 339 O SER A 46 -5.629 -0.911 -6.065 1.00 0.00 O ATOM 340 CB SER A 46 -4.562 1.760 -7.504 1.00 0.00 C ATOM 341 OG SER A 46 -4.706 2.095 -8.873 1.00 0.00 O ATOM 0 H SER A 46 -2.965 0.749 -9.110 1.00 0.00 H new ATOM 0 HA SER A 46 -3.396 0.304 -6.446 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.526 1.844 -7.002 1.00 0.00 H new ATOM 0 HB3 SER A 46 -3.889 2.469 -7.022 1.00 0.00 H new ATOM 0 HG SER A 46 -3.832 2.336 -9.245 1.00 0.00 H new ATOM 347 N ALA A 47 -5.618 -1.193 -8.301 1.00 0.00 N ATOM 348 CA ALA A 47 -6.701 -2.161 -8.307 1.00 0.00 C ATOM 349 C ALA A 47 -6.273 -3.450 -7.615 1.00 0.00 C ATOM 350 O ALA A 47 -7.036 -4.042 -6.853 1.00 0.00 O ATOM 351 CB ALA A 47 -7.130 -2.445 -9.738 1.00 0.00 C ATOM 0 H ALA A 47 -5.243 -0.979 -9.225 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.546 -1.745 -7.759 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.942 -3.172 -9.737 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.470 -1.521 -10.206 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.285 -2.846 -10.298 1.00 0.00 H new ATOM 357 N GLN A 48 -5.042 -3.873 -7.887 1.00 0.00 N ATOM 358 CA GLN A 48 -4.501 -5.088 -7.291 1.00 0.00 C ATOM 359 C GLN A 48 -4.278 -4.905 -5.792 1.00 0.00 C ATOM 360 O GLN A 48 -4.303 -5.870 -5.025 1.00 0.00 O ATOM 361 CB GLN A 48 -3.186 -5.469 -7.977 1.00 0.00 C ATOM 362 CG GLN A 48 -2.822 -6.937 -7.820 1.00 0.00 C ATOM 363 CD GLN A 48 -3.682 -7.845 -8.678 1.00 0.00 C ATOM 364 OE1 GLN A 48 -3.612 -7.807 -9.907 1.00 0.00 O ATOM 365 NE2 GLN A 48 -4.498 -8.669 -8.032 1.00 0.00 N ATOM 0 H GLN A 48 -4.401 -3.391 -8.517 1.00 0.00 H new ATOM 0 HA GLN A 48 -5.223 -5.892 -7.434 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -3.258 -5.232 -9.039 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -2.382 -4.858 -7.568 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.774 -7.078 -8.085 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -2.928 -7.224 -6.774 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -4.523 -8.666 -7.012 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -5.100 -9.305 -8.555 1.00 0.00 H new ATOM 374 N MET A 49 -4.077 -3.658 -5.382 1.00 0.00 N ATOM 375 CA MET A 49 -3.861 -3.342 -3.976 1.00 0.00 C ATOM 376 C MET A 49 -5.178 -3.400 -3.212 1.00 0.00 C ATOM 377 O MET A 49 -5.252 -3.963 -2.120 1.00 0.00 O ATOM 378 CB MET A 49 -3.234 -1.953 -3.831 1.00 0.00 C ATOM 379 CG MET A 49 -1.725 -1.946 -4.011 1.00 0.00 C ATOM 380 SD MET A 49 -0.874 -2.976 -2.800 1.00 0.00 S ATOM 381 CE MET A 49 -1.734 -2.516 -1.299 1.00 0.00 C ATOM 0 H MET A 49 -4.059 -2.850 -6.004 1.00 0.00 H new ATOM 0 HA MET A 49 -3.178 -4.081 -3.558 1.00 0.00 H new ATOM 0 HB2 MET A 49 -3.682 -1.283 -4.564 1.00 0.00 H new ATOM 0 HB3 MET A 49 -3.476 -1.555 -2.845 1.00 0.00 H new ATOM 0 HG2 MET A 49 -1.481 -2.296 -5.014 1.00 0.00 H new ATOM 0 HG3 MET A 49 -1.359 -0.922 -3.932 1.00 0.00 H new ATOM 0 HE1 MET A 49 -1.053 -2.591 -0.452 1.00 0.00 H new ATOM 0 HE2 MET A 49 -2.094 -1.491 -1.385 1.00 0.00 H new ATOM 0 HE3 MET A 49 -2.580 -3.186 -1.145 1.00 0.00 H new ATOM 391 N GLN A 50 -6.219 -2.822 -3.803 1.00 0.00 N ATOM 392 CA GLN A 50 -7.540 -2.815 -3.189 1.00 0.00 C ATOM 393 C GLN A 50 -8.021 -4.242 -2.952 1.00 0.00 C ATOM 394 O GLN A 50 -8.634 -4.539 -1.927 1.00 0.00 O ATOM 395 CB GLN A 50 -8.531 -2.061 -4.084 1.00 0.00 C ATOM 396 CG GLN A 50 -9.984 -2.190 -3.649 1.00 0.00 C ATOM 397 CD GLN A 50 -10.179 -1.941 -2.167 1.00 0.00 C ATOM 398 OE1 GLN A 50 -11.037 -2.737 -1.540 1.00 0.00 O flip ATOM 399 NE2 GLN A 50 -9.564 -1.044 -1.590 1.00 0.00 N flip ATOM 0 H GLN A 50 -6.172 -2.352 -4.707 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.478 -2.306 -2.227 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.260 -1.005 -4.099 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.435 -2.429 -5.105 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -10.592 -1.483 -4.214 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -10.345 -3.189 -3.895 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -8.914 -0.455 -2.110 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -9.705 -0.890 -0.592 1.00 0.00 H new ATOM 408 N THR A 51 -7.731 -5.123 -3.904 1.00 0.00 N ATOM 409 CA THR A 51 -8.126 -6.520 -3.796 1.00 0.00 C ATOM 410 C THR A 51 -7.458 -7.174 -2.593 1.00 0.00 C ATOM 411 O THR A 51 -8.130 -7.699 -1.706 1.00 0.00 O ATOM 412 CB THR A 51 -7.761 -7.279 -5.074 1.00 0.00 C ATOM 413 OG1 THR A 51 -8.410 -6.711 -6.197 1.00 0.00 O ATOM 414 CG2 THR A 51 -8.130 -8.747 -5.025 1.00 0.00 C ATOM 0 H THR A 51 -7.224 -4.893 -4.758 1.00 0.00 H new ATOM 0 HA THR A 51 -9.207 -6.559 -3.660 1.00 0.00 H new ATOM 0 HB THR A 51 -6.678 -7.196 -5.160 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.987 -5.856 -6.422 1.00 0.00 H new ATOM 0 HG21 THR A 51 -7.844 -9.225 -5.962 1.00 0.00 H new ATOM 0 HG22 THR A 51 -7.606 -9.226 -4.198 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.206 -8.847 -4.880 1.00 0.00 H new ATOM 422 N TRP A 52 -6.127 -7.135 -2.564 1.00 0.00 N ATOM 423 CA TRP A 52 -5.369 -7.721 -1.466 1.00 0.00 C ATOM 424 C TRP A 52 -5.844 -7.174 -0.123 1.00 0.00 C ATOM 425 O TRP A 52 -5.996 -7.917 0.846 1.00 0.00 O ATOM 426 CB TRP A 52 -3.879 -7.436 -1.646 1.00 0.00 C ATOM 427 CG TRP A 52 -3.202 -8.387 -2.584 1.00 0.00 C ATOM 428 CD1 TRP A 52 -3.294 -9.749 -2.580 1.00 0.00 C ATOM 429 CD2 TRP A 52 -2.329 -8.047 -3.666 1.00 0.00 C ATOM 430 NE1 TRP A 52 -2.530 -10.277 -3.593 1.00 0.00 N ATOM 431 CE2 TRP A 52 -1.928 -9.252 -4.274 1.00 0.00 C ATOM 432 CE3 TRP A 52 -1.847 -6.841 -4.181 1.00 0.00 C ATOM 433 CZ2 TRP A 52 -1.069 -9.284 -5.369 1.00 0.00 C ATOM 434 CZ3 TRP A 52 -0.994 -6.873 -5.268 1.00 0.00 C ATOM 435 CH2 TRP A 52 -0.613 -8.088 -5.852 1.00 0.00 C ATOM 0 H TRP A 52 -5.554 -6.703 -3.289 1.00 0.00 H new ATOM 0 HA TRP A 52 -5.533 -8.799 -1.476 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.753 -6.419 -2.018 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.387 -7.483 -0.674 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -3.882 -10.327 -1.882 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -2.428 -11.270 -3.803 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.136 -5.900 -3.737 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -0.773 -10.219 -5.821 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -0.615 -5.947 -5.674 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.054 -8.080 -6.701 1.00 0.00 H new ATOM 446 N VAL A 53 -6.077 -5.867 -0.077 1.00 0.00 N ATOM 447 CA VAL A 53 -6.535 -5.210 1.140 1.00 0.00 C ATOM 448 C VAL A 53 -7.930 -5.688 1.536 1.00 0.00 C ATOM 449 O VAL A 53 -8.164 -6.072 2.682 1.00 0.00 O ATOM 450 CB VAL A 53 -6.538 -3.674 0.972 1.00 0.00 C ATOM 451 CG1 VAL A 53 -7.173 -2.988 2.172 1.00 0.00 C ATOM 452 CG2 VAL A 53 -5.121 -3.166 0.751 1.00 0.00 C ATOM 0 H VAL A 53 -5.955 -5.240 -0.872 1.00 0.00 H new ATOM 0 HA VAL A 53 -5.838 -5.477 1.934 1.00 0.00 H new ATOM 0 HB VAL A 53 -7.139 -3.430 0.096 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -7.160 -1.908 2.023 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -8.203 -3.327 2.282 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -6.612 -3.237 3.073 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -5.137 -2.082 0.634 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.502 -3.429 1.609 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -4.707 -3.622 -0.148 1.00 0.00 H new ATOM 462 N SER A 54 -8.853 -5.659 0.583 1.00 0.00 N ATOM 463 CA SER A 54 -10.226 -6.086 0.832 1.00 0.00 C ATOM 464 C SER A 54 -10.328 -7.607 0.910 1.00 0.00 C ATOM 465 O SER A 54 -11.199 -8.145 1.595 1.00 0.00 O ATOM 466 CB SER A 54 -11.158 -5.556 -0.261 1.00 0.00 C ATOM 467 OG SER A 54 -11.898 -4.438 0.198 1.00 0.00 O ATOM 0 H SER A 54 -8.676 -5.344 -0.371 1.00 0.00 H new ATOM 0 HA SER A 54 -10.532 -5.673 1.793 1.00 0.00 H new ATOM 0 HB2 SER A 54 -10.573 -5.274 -1.137 1.00 0.00 H new ATOM 0 HB3 SER A 54 -11.842 -6.345 -0.574 1.00 0.00 H new ATOM 0 HG SER A 54 -11.480 -3.613 -0.127 1.00 0.00 H new ATOM 473 N GLU A 55 -9.439 -8.297 0.202 1.00 0.00 N ATOM 474 CA GLU A 55 -9.440 -9.756 0.194 1.00 0.00 C ATOM 475 C GLU A 55 -9.118 -10.312 1.578 1.00 0.00 C ATOM 476 O GLU A 55 -9.527 -11.421 1.920 1.00 0.00 O ATOM 477 CB GLU A 55 -8.431 -10.286 -0.828 1.00 0.00 C ATOM 478 CG GLU A 55 -8.472 -11.796 -0.995 1.00 0.00 C ATOM 479 CD GLU A 55 -7.145 -12.368 -1.455 1.00 0.00 C ATOM 480 OE1 GLU A 55 -6.690 -11.998 -2.557 1.00 0.00 O ATOM 481 OE2 GLU A 55 -6.561 -13.183 -0.711 1.00 0.00 O ATOM 0 H GLU A 55 -8.711 -7.871 -0.372 1.00 0.00 H new ATOM 0 HA GLU A 55 -10.439 -10.088 -0.087 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -8.623 -9.817 -1.793 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -7.427 -9.989 -0.523 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -8.752 -12.255 -0.047 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -9.246 -12.057 -1.717 1.00 0.00 H new ATOM 488 N GLY A 56 -8.388 -9.534 2.371 1.00 0.00 N ATOM 489 CA GLY A 56 -8.029 -9.969 3.710 1.00 0.00 C ATOM 490 C GLY A 56 -6.548 -10.266 3.858 1.00 0.00 C ATOM 491 O GLY A 56 -6.101 -10.692 4.923 1.00 0.00 O ATOM 0 H GLY A 56 -8.039 -8.611 2.112 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.313 -9.197 4.425 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -8.600 -10.862 3.962 1.00 0.00 H new ATOM 495 N TYR A 57 -5.783 -10.040 2.794 1.00 0.00 N ATOM 496 CA TYR A 57 -4.346 -10.289 2.821 1.00 0.00 C ATOM 497 C TYR A 57 -3.664 -9.446 3.896 1.00 0.00 C ATOM 498 O TYR A 57 -2.622 -9.826 4.428 1.00 0.00 O ATOM 499 CB TYR A 57 -3.731 -9.995 1.451 1.00 0.00 C ATOM 500 CG TYR A 57 -3.134 -11.212 0.782 1.00 0.00 C ATOM 501 CD1 TYR A 57 -3.934 -12.283 0.402 1.00 0.00 C ATOM 502 CD2 TYR A 57 -1.770 -11.292 0.531 1.00 0.00 C ATOM 503 CE1 TYR A 57 -3.393 -13.397 -0.208 1.00 0.00 C ATOM 504 CE2 TYR A 57 -1.221 -12.403 -0.081 1.00 0.00 C ATOM 505 CZ TYR A 57 -2.035 -13.453 -0.447 1.00 0.00 C ATOM 506 OH TYR A 57 -1.492 -14.561 -1.055 1.00 0.00 O ATOM 0 H TYR A 57 -6.134 -9.686 1.904 1.00 0.00 H new ATOM 0 HA TYR A 57 -4.189 -11.340 3.062 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -4.497 -9.573 0.801 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -2.956 -9.237 1.565 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -4.997 -12.243 0.587 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -1.128 -10.473 0.819 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -4.029 -14.221 -0.497 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -0.159 -12.448 -0.272 1.00 0.00 H new ATOM 0 HH TYR A 57 -0.524 -14.440 -1.151 1.00 0.00 H new ATOM 516 N PHE A 58 -4.260 -8.298 4.211 1.00 0.00 N ATOM 517 CA PHE A 58 -3.707 -7.404 5.224 1.00 0.00 C ATOM 518 C PHE A 58 -4.715 -7.164 6.345 1.00 0.00 C ATOM 519 O PHE A 58 -5.372 -6.124 6.387 1.00 0.00 O ATOM 520 CB PHE A 58 -3.300 -6.068 4.594 1.00 0.00 C ATOM 521 CG PHE A 58 -2.707 -6.200 3.218 1.00 0.00 C ATOM 522 CD1 PHE A 58 -1.844 -7.242 2.917 1.00 0.00 C ATOM 523 CD2 PHE A 58 -3.016 -5.282 2.227 1.00 0.00 C ATOM 524 CE1 PHE A 58 -1.301 -7.365 1.654 1.00 0.00 C ATOM 525 CE2 PHE A 58 -2.474 -5.401 0.962 1.00 0.00 C ATOM 526 CZ PHE A 58 -1.616 -6.443 0.675 1.00 0.00 C ATOM 0 H PHE A 58 -5.123 -7.966 3.781 1.00 0.00 H new ATOM 0 HA PHE A 58 -2.823 -7.880 5.648 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.175 -5.420 4.541 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.578 -5.575 5.245 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -1.594 -7.965 3.679 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.688 -4.465 2.446 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.630 -8.182 1.431 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -2.722 -4.679 0.198 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.191 -6.537 -0.314 1.00 0.00 H new ATOM 536 N PRO A 59 -4.851 -8.127 7.271 1.00 0.00 N ATOM 537 CA PRO A 59 -5.786 -8.014 8.396 1.00 0.00 C ATOM 538 C PRO A 59 -5.527 -6.775 9.243 1.00 0.00 C ATOM 539 O PRO A 59 -6.459 -6.142 9.738 1.00 0.00 O ATOM 540 CB PRO A 59 -5.527 -9.284 9.214 1.00 0.00 C ATOM 541 CG PRO A 59 -4.901 -10.239 8.255 1.00 0.00 C ATOM 542 CD PRO A 59 -4.107 -9.399 7.297 1.00 0.00 C ATOM 0 HA PRO A 59 -6.817 -7.917 8.055 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -4.867 -9.082 10.058 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -6.454 -9.686 9.623 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -4.259 -10.950 8.775 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -5.660 -10.819 7.730 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -3.081 -9.259 7.638 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -4.055 -9.856 6.309 1.00 0.00 H new ATOM 550 N ASP A 60 -4.254 -6.435 9.405 1.00 0.00 N ATOM 551 CA ASP A 60 -3.867 -5.273 10.194 1.00 0.00 C ATOM 552 C ASP A 60 -3.419 -4.117 9.299 1.00 0.00 C ATOM 553 O ASP A 60 -2.963 -3.084 9.789 1.00 0.00 O ATOM 554 CB ASP A 60 -2.743 -5.649 11.162 1.00 0.00 C ATOM 555 CG ASP A 60 -2.321 -4.488 12.043 1.00 0.00 C ATOM 556 OD1 ASP A 60 -3.056 -4.173 13.003 1.00 0.00 O ATOM 557 OD2 ASP A 60 -1.254 -3.896 11.773 1.00 0.00 O ATOM 0 H ASP A 60 -3.471 -6.949 9.000 1.00 0.00 H new ATOM 0 HA ASP A 60 -4.739 -4.944 10.760 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -3.071 -6.477 11.790 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.882 -6.002 10.594 1.00 0.00 H new ATOM 562 N GLY A 61 -3.546 -4.295 7.985 1.00 0.00 N ATOM 563 CA GLY A 61 -3.143 -3.255 7.058 1.00 0.00 C ATOM 564 C GLY A 61 -1.670 -3.337 6.713 1.00 0.00 C ATOM 565 O GLY A 61 -0.985 -4.279 7.111 1.00 0.00 O ATOM 0 H GLY A 61 -3.920 -5.138 7.549 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.733 -3.335 6.145 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -3.359 -2.279 7.493 1.00 0.00 H new ATOM 569 N VAL A 62 -1.178 -2.349 5.974 1.00 0.00 N ATOM 570 CA VAL A 62 0.224 -2.321 5.579 1.00 0.00 C ATOM 571 C VAL A 62 0.665 -0.910 5.211 1.00 0.00 C ATOM 572 O VAL A 62 -0.164 -0.027 4.988 1.00 0.00 O ATOM 573 CB VAL A 62 0.488 -3.255 4.384 1.00 0.00 C ATOM 574 CG1 VAL A 62 0.464 -4.709 4.826 1.00 0.00 C ATOM 575 CG2 VAL A 62 -0.529 -3.011 3.279 1.00 0.00 C ATOM 0 H VAL A 62 -1.728 -1.559 5.637 1.00 0.00 H new ATOM 0 HA VAL A 62 0.800 -2.666 6.437 1.00 0.00 H new ATOM 0 HB VAL A 62 1.480 -3.035 3.989 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.653 -5.353 3.967 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.235 -4.873 5.579 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.513 -4.945 5.249 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.326 -3.681 2.443 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.533 -3.200 3.660 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.458 -1.977 2.941 1.00 0.00 H new ATOM 585 N TYR A 63 1.976 -0.706 5.142 1.00 0.00 N ATOM 586 CA TYR A 63 2.530 0.592 4.793 1.00 0.00 C ATOM 587 C TYR A 63 2.361 0.852 3.301 1.00 0.00 C ATOM 588 O TYR A 63 3.263 0.579 2.508 1.00 0.00 O ATOM 589 CB TYR A 63 4.008 0.649 5.179 1.00 0.00 C ATOM 590 CG TYR A 63 4.314 1.651 6.268 1.00 0.00 C ATOM 591 CD1 TYR A 63 3.621 1.630 7.473 1.00 0.00 C ATOM 592 CD2 TYR A 63 5.298 2.617 6.095 1.00 0.00 C ATOM 593 CE1 TYR A 63 3.898 2.543 8.472 1.00 0.00 C ATOM 594 CE2 TYR A 63 5.581 3.533 7.091 1.00 0.00 C ATOM 595 CZ TYR A 63 4.879 3.492 8.276 1.00 0.00 C ATOM 596 OH TYR A 63 5.158 4.402 9.269 1.00 0.00 O ATOM 0 H TYR A 63 2.674 -1.427 5.324 1.00 0.00 H new ATOM 0 HA TYR A 63 1.994 1.366 5.342 1.00 0.00 H new ATOM 0 HB2 TYR A 63 4.327 -0.340 5.508 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.596 0.896 4.295 1.00 0.00 H new ATOM 0 HD1 TYR A 63 2.853 0.887 7.631 1.00 0.00 H new ATOM 0 HD2 TYR A 63 5.850 2.653 5.168 1.00 0.00 H new ATOM 0 HE1 TYR A 63 3.349 2.514 9.402 1.00 0.00 H new ATOM 0 HE2 TYR A 63 6.349 4.277 6.941 1.00 0.00 H new ATOM 0 HH TYR A 63 5.875 5.000 8.972 1.00 0.00 H new ATOM 606 N CYS A 64 1.194 1.364 2.922 1.00 0.00 N ATOM 607 CA CYS A 64 0.904 1.643 1.522 1.00 0.00 C ATOM 608 C CYS A 64 1.444 3.004 1.096 1.00 0.00 C ATOM 609 O CYS A 64 1.496 3.943 1.890 1.00 0.00 O ATOM 610 CB CYS A 64 -0.602 1.578 1.266 1.00 0.00 C ATOM 611 SG CYS A 64 -1.186 -0.042 0.712 1.00 0.00 S ATOM 0 H CYS A 64 0.436 1.593 3.565 1.00 0.00 H new ATOM 0 HA CYS A 64 1.404 0.880 0.926 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.128 1.848 2.182 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.865 2.324 0.516 1.00 0.00 H new ATOM 0 HG CYS A 64 -0.281 -0.596 -0.038 1.00 0.00 H new ATOM 617 N ARG A 65 1.841 3.096 -0.169 1.00 0.00 N ATOM 618 CA ARG A 65 2.377 4.327 -0.725 1.00 0.00 C ATOM 619 C ARG A 65 2.390 4.250 -2.252 1.00 0.00 C ATOM 620 O ARG A 65 2.455 3.165 -2.824 1.00 0.00 O ATOM 621 CB ARG A 65 3.791 4.576 -0.184 1.00 0.00 C ATOM 622 CG ARG A 65 4.664 5.419 -1.100 1.00 0.00 C ATOM 623 CD ARG A 65 5.945 5.853 -0.407 1.00 0.00 C ATOM 624 NE ARG A 65 6.275 7.250 -0.682 1.00 0.00 N ATOM 625 CZ ARG A 65 7.484 7.776 -0.495 1.00 0.00 C ATOM 626 NH1 ARG A 65 8.479 7.024 -0.039 1.00 0.00 N ATOM 627 NH2 ARG A 65 7.698 9.056 -0.764 1.00 0.00 N ATOM 0 H ARG A 65 1.799 2.322 -0.832 1.00 0.00 H new ATOM 0 HA ARG A 65 1.741 5.160 -0.426 1.00 0.00 H new ATOM 0 HB2 ARG A 65 3.716 5.069 0.785 1.00 0.00 H new ATOM 0 HB3 ARG A 65 4.279 3.616 -0.016 1.00 0.00 H new ATOM 0 HG2 ARG A 65 4.909 4.849 -1.996 1.00 0.00 H new ATOM 0 HG3 ARG A 65 4.109 6.299 -1.424 1.00 0.00 H new ATOM 0 HD2 ARG A 65 5.840 5.711 0.669 1.00 0.00 H new ATOM 0 HD3 ARG A 65 6.767 5.216 -0.734 1.00 0.00 H new ATOM 0 HE ARG A 65 5.537 7.857 -1.038 1.00 0.00 H new ATOM 0 HH11 ARG A 65 8.319 6.038 0.170 1.00 0.00 H new ATOM 0 HH12 ARG A 65 9.403 7.432 0.102 1.00 0.00 H new ATOM 0 HH21 ARG A 65 6.937 9.638 -1.114 1.00 0.00 H new ATOM 0 HH22 ARG A 65 8.624 9.459 -0.621 1.00 0.00 H new ATOM 641 N LYS A 66 2.322 5.404 -2.904 1.00 0.00 N ATOM 642 CA LYS A 66 2.325 5.458 -4.357 1.00 0.00 C ATOM 643 C LYS A 66 3.748 5.465 -4.900 1.00 0.00 C ATOM 644 O LYS A 66 4.628 6.134 -4.358 1.00 0.00 O ATOM 645 CB LYS A 66 1.575 6.702 -4.830 1.00 0.00 C ATOM 646 CG LYS A 66 0.080 6.485 -4.986 1.00 0.00 C ATOM 647 CD LYS A 66 -0.579 7.640 -5.726 1.00 0.00 C ATOM 648 CE LYS A 66 -1.813 8.142 -4.991 1.00 0.00 C ATOM 649 NZ LYS A 66 -1.910 9.628 -5.020 1.00 0.00 N ATOM 0 H LYS A 66 2.264 6.314 -2.448 1.00 0.00 H new ATOM 0 HA LYS A 66 1.823 4.568 -4.736 1.00 0.00 H new ATOM 0 HB2 LYS A 66 1.745 7.511 -4.119 1.00 0.00 H new ATOM 0 HB3 LYS A 66 1.989 7.025 -5.785 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -0.099 5.556 -5.527 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -0.377 6.374 -4.003 1.00 0.00 H new ATOM 0 HD2 LYS A 66 0.135 8.456 -5.839 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -0.858 7.319 -6.730 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -2.706 7.711 -5.444 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -1.784 7.800 -3.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -2.764 9.930 -4.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -1.070 10.040 -4.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -1.964 9.953 -6.006 1.00 0.00 H new ATOM 663 N LEU A 67 3.967 4.716 -5.976 1.00 0.00 N ATOM 664 CA LEU A 67 5.286 4.636 -6.594 1.00 0.00 C ATOM 665 C LEU A 67 5.655 5.964 -7.247 1.00 0.00 C ATOM 666 O LEU A 67 6.550 6.669 -6.780 1.00 0.00 O ATOM 667 CB LEU A 67 5.323 3.510 -7.630 1.00 0.00 C ATOM 668 CG LEU A 67 4.555 2.243 -7.245 1.00 0.00 C ATOM 669 CD1 LEU A 67 4.704 1.185 -8.322 1.00 0.00 C ATOM 670 CD2 LEU A 67 5.041 1.706 -5.908 1.00 0.00 C ATOM 0 H LEU A 67 3.250 4.157 -6.437 1.00 0.00 H new ATOM 0 HA LEU A 67 6.016 4.419 -5.814 1.00 0.00 H new ATOM 0 HB2 LEU A 67 4.919 3.889 -8.569 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.363 3.243 -7.815 1.00 0.00 H new ATOM 0 HG LEU A 67 3.500 2.499 -7.151 1.00 0.00 H new ATOM 0 HD11 LEU A 67 4.152 0.291 -8.032 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.309 1.566 -9.264 1.00 0.00 H new ATOM 0 HD13 LEU A 67 5.758 0.937 -8.445 1.00 0.00 H new ATOM 0 HD21 LEU A 67 4.482 0.805 -5.653 1.00 0.00 H new ATOM 0 HD22 LEU A 67 6.102 1.468 -5.976 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.887 2.460 -5.136 1.00 0.00 H new ATOM 682 N ASP A 68 4.959 6.301 -8.328 1.00 0.00 N ATOM 683 CA ASP A 68 5.211 7.543 -9.045 1.00 0.00 C ATOM 684 C ASP A 68 3.929 8.369 -9.168 1.00 0.00 C ATOM 685 O ASP A 68 2.873 7.835 -9.507 1.00 0.00 O ATOM 686 CB ASP A 68 5.764 7.235 -10.434 1.00 0.00 C ATOM 687 CG ASP A 68 6.527 8.401 -11.027 1.00 0.00 C ATOM 688 OD1 ASP A 68 5.901 9.451 -11.286 1.00 0.00 O ATOM 689 OD2 ASP A 68 7.751 8.266 -11.235 1.00 0.00 O ATOM 0 H ASP A 68 4.215 5.729 -8.726 1.00 0.00 H new ATOM 0 HA ASP A 68 5.943 8.124 -8.483 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.421 6.367 -10.376 1.00 0.00 H new ATOM 0 HB3 ASP A 68 4.942 6.968 -11.098 1.00 0.00 H new ATOM 694 N PRO A 69 3.997 9.687 -8.894 1.00 0.00 N ATOM 695 CA PRO A 69 5.230 10.366 -8.487 1.00 0.00 C ATOM 696 C PRO A 69 5.554 10.142 -7.011 1.00 0.00 C ATOM 697 O PRO A 69 4.653 10.064 -6.176 1.00 0.00 O ATOM 698 CB PRO A 69 4.911 11.836 -8.746 1.00 0.00 C ATOM 699 CG PRO A 69 3.440 11.941 -8.535 1.00 0.00 C ATOM 700 CD PRO A 69 2.855 10.620 -8.966 1.00 0.00 C ATOM 0 HA PRO A 69 6.103 9.999 -9.027 1.00 0.00 H new ATOM 0 HB2 PRO A 69 5.457 12.487 -8.064 1.00 0.00 H new ATOM 0 HB3 PRO A 69 5.189 12.130 -9.758 1.00 0.00 H new ATOM 0 HG2 PRO A 69 3.211 12.145 -7.489 1.00 0.00 H new ATOM 0 HG3 PRO A 69 3.021 12.761 -9.119 1.00 0.00 H new ATOM 0 HD2 PRO A 69 2.043 10.309 -8.309 1.00 0.00 H new ATOM 0 HD3 PRO A 69 2.446 10.674 -9.975 1.00 0.00 H new ATOM 708 N PRO A 70 6.850 10.036 -6.667 1.00 0.00 N ATOM 709 CA PRO A 70 7.282 9.820 -5.283 1.00 0.00 C ATOM 710 C PRO A 70 7.160 11.082 -4.436 1.00 0.00 C ATOM 711 O PRO A 70 7.536 12.171 -4.870 1.00 0.00 O ATOM 712 CB PRO A 70 8.748 9.419 -5.435 1.00 0.00 C ATOM 713 CG PRO A 70 9.193 10.093 -6.686 1.00 0.00 C ATOM 714 CD PRO A 70 7.994 10.117 -7.596 1.00 0.00 C ATOM 0 HA PRO A 70 6.671 9.076 -4.773 1.00 0.00 H new ATOM 0 HB2 PRO A 70 9.339 9.743 -4.578 1.00 0.00 H new ATOM 0 HB3 PRO A 70 8.858 8.337 -5.507 1.00 0.00 H new ATOM 0 HG2 PRO A 70 9.546 11.103 -6.480 1.00 0.00 H new ATOM 0 HG3 PRO A 70 10.021 9.554 -7.146 1.00 0.00 H new ATOM 0 HD2 PRO A 70 7.962 11.029 -8.193 1.00 0.00 H new ATOM 0 HD3 PRO A 70 8.004 9.280 -8.294 1.00 0.00 H new ATOM 722 N GLY A 71 6.631 10.930 -3.225 1.00 0.00 N ATOM 723 CA GLY A 71 6.473 12.066 -2.342 1.00 0.00 C ATOM 724 C GLY A 71 5.650 11.741 -1.110 1.00 0.00 C ATOM 725 O GLY A 71 5.879 12.300 -0.038 1.00 0.00 O ATOM 0 H GLY A 71 6.310 10.041 -2.842 1.00 0.00 H new ATOM 0 HA2 GLY A 71 7.456 12.421 -2.034 1.00 0.00 H new ATOM 0 HA3 GLY A 71 5.997 12.881 -2.887 1.00 0.00 H new ATOM 729 N GLY A 72 4.690 10.834 -1.262 1.00 0.00 N ATOM 730 CA GLY A 72 3.846 10.452 -0.144 1.00 0.00 C ATOM 731 C GLY A 72 4.646 9.962 1.048 1.00 0.00 C ATOM 732 O GLY A 72 5.584 9.180 0.895 1.00 0.00 O ATOM 0 H GLY A 72 4.481 10.357 -2.139 1.00 0.00 H new ATOM 0 HA2 GLY A 72 3.239 11.306 0.157 1.00 0.00 H new ATOM 0 HA3 GLY A 72 3.159 9.668 -0.463 1.00 0.00 H new ATOM 736 N GLN A 73 4.277 10.424 2.238 1.00 0.00 N ATOM 737 CA GLN A 73 4.969 10.029 3.459 1.00 0.00 C ATOM 738 C GLN A 73 4.262 8.860 4.134 1.00 0.00 C ATOM 739 O GLN A 73 3.671 9.009 5.204 1.00 0.00 O ATOM 740 CB GLN A 73 5.065 11.209 4.425 1.00 0.00 C ATOM 741 CG GLN A 73 5.524 12.500 3.767 1.00 0.00 C ATOM 742 CD GLN A 73 5.797 13.601 4.773 1.00 0.00 C ATOM 743 OE1 GLN A 73 6.477 13.387 5.776 1.00 0.00 O ATOM 744 NE2 GLN A 73 5.264 14.789 4.509 1.00 0.00 N ATOM 0 H GLN A 73 3.503 11.072 2.383 1.00 0.00 H new ATOM 0 HA GLN A 73 5.975 9.712 3.186 1.00 0.00 H new ATOM 0 HB2 GLN A 73 4.090 11.372 4.884 1.00 0.00 H new ATOM 0 HB3 GLN A 73 5.757 10.955 5.228 1.00 0.00 H new ATOM 0 HG2 GLN A 73 6.428 12.308 3.190 1.00 0.00 H new ATOM 0 HG3 GLN A 73 4.762 12.836 3.064 1.00 0.00 H new ATOM 0 HE21 GLN A 73 4.707 14.922 3.665 1.00 0.00 H new ATOM 0 HE22 GLN A 73 5.412 15.568 5.150 1.00 0.00 H new ATOM 753 N PHE A 74 4.332 7.698 3.499 1.00 0.00 N ATOM 754 CA PHE A 74 3.706 6.492 4.030 1.00 0.00 C ATOM 755 C PHE A 74 2.200 6.678 4.187 1.00 0.00 C ATOM 756 O PHE A 74 1.713 7.799 4.337 1.00 0.00 O ATOM 757 CB PHE A 74 4.330 6.121 5.375 1.00 0.00 C ATOM 758 CG PHE A 74 5.832 6.128 5.363 1.00 0.00 C ATOM 759 CD1 PHE A 74 6.536 5.186 4.629 1.00 0.00 C ATOM 760 CD2 PHE A 74 6.539 7.075 6.086 1.00 0.00 C ATOM 761 CE1 PHE A 74 7.918 5.190 4.616 1.00 0.00 C ATOM 762 CE2 PHE A 74 7.921 7.083 6.077 1.00 0.00 C ATOM 763 CZ PHE A 74 8.612 6.140 5.341 1.00 0.00 C ATOM 0 H PHE A 74 4.818 7.564 2.612 1.00 0.00 H new ATOM 0 HA PHE A 74 3.878 5.683 3.320 1.00 0.00 H new ATOM 0 HB2 PHE A 74 3.978 6.819 6.134 1.00 0.00 H new ATOM 0 HB3 PHE A 74 3.982 5.130 5.667 1.00 0.00 H new ATOM 0 HD1 PHE A 74 5.999 4.441 4.061 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.004 7.815 6.663 1.00 0.00 H new ATOM 0 HE1 PHE A 74 8.455 4.451 4.040 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.461 7.826 6.645 1.00 0.00 H new ATOM 0 HZ PHE A 74 9.692 6.145 5.332 1.00 0.00 H new ATOM 773 N TYR A 75 1.467 5.569 4.154 1.00 0.00 N ATOM 774 CA TYR A 75 0.016 5.606 4.295 1.00 0.00 C ATOM 775 C TYR A 75 -0.545 4.204 4.511 1.00 0.00 C ATOM 776 O TYR A 75 -0.404 3.331 3.655 1.00 0.00 O ATOM 777 CB TYR A 75 -0.622 6.237 3.055 1.00 0.00 C ATOM 778 CG TYR A 75 -0.823 7.732 3.168 1.00 0.00 C ATOM 779 CD1 TYR A 75 -1.436 8.287 4.284 1.00 0.00 C ATOM 780 CD2 TYR A 75 -0.400 8.586 2.158 1.00 0.00 C ATOM 781 CE1 TYR A 75 -1.623 9.653 4.390 1.00 0.00 C ATOM 782 CE2 TYR A 75 -0.583 9.952 2.257 1.00 0.00 C ATOM 783 CZ TYR A 75 -1.194 10.480 3.374 1.00 0.00 C ATOM 784 OH TYR A 75 -1.379 11.841 3.474 1.00 0.00 O ATOM 0 H TYR A 75 1.855 4.634 4.031 1.00 0.00 H new ATOM 0 HA TYR A 75 -0.224 6.213 5.168 1.00 0.00 H new ATOM 0 HB2 TYR A 75 0.005 6.028 2.188 1.00 0.00 H new ATOM 0 HB3 TYR A 75 -1.586 5.763 2.872 1.00 0.00 H new ATOM 0 HD1 TYR A 75 -1.772 7.641 5.082 1.00 0.00 H new ATOM 0 HD2 TYR A 75 0.080 8.176 1.281 1.00 0.00 H new ATOM 0 HE1 TYR A 75 -2.102 10.069 5.264 1.00 0.00 H new ATOM 0 HE2 TYR A 75 -0.249 10.603 1.463 1.00 0.00 H new ATOM 0 HH TYR A 75 -1.019 12.280 2.675 1.00 0.00 H new ATOM 794 N ASN A 76 -1.183 3.996 5.659 1.00 0.00 N ATOM 795 CA ASN A 76 -1.765 2.699 5.982 1.00 0.00 C ATOM 796 C ASN A 76 -2.890 2.353 5.013 1.00 0.00 C ATOM 797 O ASN A 76 -3.821 3.136 4.824 1.00 0.00 O ATOM 798 CB ASN A 76 -2.293 2.695 7.417 1.00 0.00 C ATOM 799 CG ASN A 76 -2.672 1.305 7.890 1.00 0.00 C ATOM 800 OD1 ASN A 76 -3.816 1.057 8.271 1.00 0.00 O ATOM 801 ND2 ASN A 76 -1.710 0.391 7.867 1.00 0.00 N ATOM 0 H ASN A 76 -1.310 4.707 6.379 1.00 0.00 H new ATOM 0 HA ASN A 76 -0.984 1.945 5.889 1.00 0.00 H new ATOM 0 HB2 ASN A 76 -1.534 3.108 8.082 1.00 0.00 H new ATOM 0 HB3 ASN A 76 -3.163 3.348 7.483 1.00 0.00 H new ATOM 0 HD21 ASN A 76 -1.905 -0.562 8.173 1.00 0.00 H new ATOM 0 HD22 ASN A 76 -0.776 0.642 7.543 1.00 0.00 H new ATOM 808 N SER A 77 -2.799 1.178 4.399 1.00 0.00 N ATOM 809 CA SER A 77 -3.808 0.727 3.445 1.00 0.00 C ATOM 810 C SER A 77 -5.210 0.831 4.038 1.00 0.00 C ATOM 811 O SER A 77 -6.184 1.067 3.321 1.00 0.00 O ATOM 812 CB SER A 77 -3.529 -0.714 3.017 1.00 0.00 C ATOM 813 OG SER A 77 -4.021 -1.635 3.976 1.00 0.00 O ATOM 0 H SER A 77 -2.035 0.518 4.545 1.00 0.00 H new ATOM 0 HA SER A 77 -3.756 1.376 2.571 1.00 0.00 H new ATOM 0 HB2 SER A 77 -3.995 -0.906 2.051 1.00 0.00 H new ATOM 0 HB3 SER A 77 -2.456 -0.857 2.888 1.00 0.00 H new ATOM 0 HG SER A 77 -3.832 -2.549 3.678 1.00 0.00 H new ATOM 819 N LYS A 78 -5.306 0.654 5.351 1.00 0.00 N ATOM 820 CA LYS A 78 -6.590 0.728 6.040 1.00 0.00 C ATOM 821 C LYS A 78 -7.078 2.172 6.156 1.00 0.00 C ATOM 822 O LYS A 78 -8.206 2.420 6.585 1.00 0.00 O ATOM 823 CB LYS A 78 -6.478 0.101 7.433 1.00 0.00 C ATOM 824 CG LYS A 78 -7.568 -0.916 7.732 1.00 0.00 C ATOM 825 CD LYS A 78 -6.985 -2.276 8.083 1.00 0.00 C ATOM 826 CE LYS A 78 -8.075 -3.281 8.422 1.00 0.00 C ATOM 827 NZ LYS A 78 -7.821 -4.608 7.796 1.00 0.00 N ATOM 0 H LYS A 78 -4.511 0.458 5.960 1.00 0.00 H new ATOM 0 HA LYS A 78 -7.318 0.171 5.450 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -5.506 -0.383 7.528 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -6.515 0.892 8.182 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -8.183 -0.559 8.558 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -8.223 -1.013 6.866 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -6.395 -2.647 7.245 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -6.307 -2.174 8.930 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -8.139 -3.396 9.504 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -9.039 -2.899 8.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -8.711 -4.989 7.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -7.133 -4.501 7.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -7.441 -5.262 8.510 1.00 0.00 H new ATOM 841 N ARG A 79 -6.229 3.125 5.774 1.00 0.00 N ATOM 842 CA ARG A 79 -6.587 4.539 5.844 1.00 0.00 C ATOM 843 C ARG A 79 -6.594 5.185 4.459 1.00 0.00 C ATOM 844 O ARG A 79 -6.732 6.402 4.338 1.00 0.00 O ATOM 845 CB ARG A 79 -5.613 5.284 6.758 1.00 0.00 C ATOM 846 CG ARG A 79 -6.164 6.597 7.291 1.00 0.00 C ATOM 847 CD ARG A 79 -7.145 6.369 8.429 1.00 0.00 C ATOM 848 NE ARG A 79 -6.466 6.021 9.674 1.00 0.00 N ATOM 849 CZ ARG A 79 -7.032 6.105 10.876 1.00 0.00 C ATOM 850 NH1 ARG A 79 -8.285 6.525 10.999 1.00 0.00 N ATOM 851 NH2 ARG A 79 -6.343 5.769 11.958 1.00 0.00 N ATOM 0 H ARG A 79 -5.292 2.944 5.414 1.00 0.00 H new ATOM 0 HA ARG A 79 -7.595 4.606 6.254 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -5.352 4.641 7.599 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -4.692 5.482 6.210 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -5.342 7.223 7.638 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -6.660 7.139 6.485 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -7.741 7.269 8.580 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -7.836 5.571 8.158 1.00 0.00 H new ATOM 0 HE ARG A 79 -5.501 5.694 9.619 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -8.819 6.785 10.170 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -8.714 6.587 11.922 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -5.379 5.446 11.869 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -6.777 5.833 12.879 1.00 0.00 H new ATOM 865 N ILE A 80 -6.444 4.371 3.416 1.00 0.00 N ATOM 866 CA ILE A 80 -6.434 4.879 2.050 1.00 0.00 C ATOM 867 C ILE A 80 -7.747 4.566 1.339 1.00 0.00 C ATOM 868 O ILE A 80 -8.423 3.589 1.662 1.00 0.00 O ATOM 869 CB ILE A 80 -5.264 4.285 1.244 1.00 0.00 C ATOM 870 CG1 ILE A 80 -3.935 4.652 1.904 1.00 0.00 C ATOM 871 CG2 ILE A 80 -5.300 4.775 -0.198 1.00 0.00 C ATOM 872 CD1 ILE A 80 -2.727 4.153 1.144 1.00 0.00 C ATOM 0 H ILE A 80 -6.328 3.360 3.492 1.00 0.00 H new ATOM 0 HA ILE A 80 -6.310 5.960 2.110 1.00 0.00 H new ATOM 0 HB ILE A 80 -5.363 3.200 1.234 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -3.873 5.736 1.999 1.00 0.00 H new ATOM 0 HG13 ILE A 80 -3.914 4.242 2.914 1.00 0.00 H new ATOM 0 HG21 ILE A 80 -4.465 4.344 -0.750 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -6.238 4.470 -0.662 1.00 0.00 H new ATOM 0 HG23 ILE A 80 -5.223 5.862 -0.215 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -1.819 4.449 1.669 1.00 0.00 H new ATOM 0 HD12 ILE A 80 -2.766 3.066 1.072 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -2.724 4.583 0.143 1.00 0.00 H new ATOM 884 N ASP A 81 -8.098 5.399 0.366 1.00 0.00 N ATOM 885 CA ASP A 81 -9.326 5.209 -0.396 1.00 0.00 C ATOM 886 C ASP A 81 -9.020 4.661 -1.786 1.00 0.00 C ATOM 887 O ASP A 81 -8.357 5.318 -2.590 1.00 0.00 O ATOM 888 CB ASP A 81 -10.092 6.530 -0.514 1.00 0.00 C ATOM 889 CG ASP A 81 -11.541 6.325 -0.911 1.00 0.00 C ATOM 890 OD1 ASP A 81 -11.838 5.304 -1.565 1.00 0.00 O ATOM 891 OD2 ASP A 81 -12.378 7.185 -0.567 1.00 0.00 O ATOM 0 H ASP A 81 -7.550 6.212 0.086 1.00 0.00 H new ATOM 0 HA ASP A 81 -9.945 4.486 0.135 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -10.050 7.057 0.439 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -9.603 7.166 -1.252 1.00 0.00 H new ATOM 896 N PHE A 82 -9.507 3.457 -2.063 1.00 0.00 N ATOM 897 CA PHE A 82 -9.285 2.825 -3.358 1.00 0.00 C ATOM 898 C PHE A 82 -10.476 3.045 -4.284 1.00 0.00 C ATOM 899 O PHE A 82 -10.774 2.211 -5.138 1.00 0.00 O ATOM 900 CB PHE A 82 -9.031 1.326 -3.181 1.00 0.00 C ATOM 901 CG PHE A 82 -7.840 1.015 -2.319 1.00 0.00 C ATOM 902 CD1 PHE A 82 -7.941 1.049 -0.938 1.00 0.00 C ATOM 903 CD2 PHE A 82 -6.621 0.686 -2.891 1.00 0.00 C ATOM 904 CE1 PHE A 82 -6.849 0.762 -0.143 1.00 0.00 C ATOM 905 CE2 PHE A 82 -5.525 0.398 -2.100 1.00 0.00 C ATOM 906 CZ PHE A 82 -5.639 0.435 -0.723 1.00 0.00 C ATOM 0 H PHE A 82 -10.057 2.900 -1.409 1.00 0.00 H new ATOM 0 HA PHE A 82 -8.407 3.284 -3.812 1.00 0.00 H new ATOM 0 HB2 PHE A 82 -9.916 0.865 -2.743 1.00 0.00 H new ATOM 0 HB3 PHE A 82 -8.888 0.872 -4.162 1.00 0.00 H new ATOM 0 HD1 PHE A 82 -8.884 1.303 -0.478 1.00 0.00 H new ATOM 0 HD2 PHE A 82 -6.527 0.654 -3.966 1.00 0.00 H new ATOM 0 HE1 PHE A 82 -6.941 0.793 0.933 1.00 0.00 H new ATOM 0 HE2 PHE A 82 -4.580 0.144 -2.557 1.00 0.00 H new ATOM 0 HZ PHE A 82 -4.784 0.209 -0.102 1.00 0.00 H new ATOM 916 N ASP A 83 -11.151 4.178 -4.111 1.00 0.00 N ATOM 917 CA ASP A 83 -12.308 4.511 -4.932 1.00 0.00 C ATOM 918 C ASP A 83 -12.211 5.943 -5.450 1.00 0.00 C ATOM 919 O ASP A 83 -13.225 6.584 -5.724 1.00 0.00 O ATOM 920 CB ASP A 83 -13.598 4.335 -4.128 1.00 0.00 C ATOM 921 CG ASP A 83 -13.711 2.955 -3.510 1.00 0.00 C ATOM 922 OD1 ASP A 83 -12.978 2.678 -2.538 1.00 0.00 O ATOM 923 OD2 ASP A 83 -14.532 2.150 -4.000 1.00 0.00 O ATOM 0 H ASP A 83 -10.916 4.880 -3.409 1.00 0.00 H new ATOM 0 HA ASP A 83 -12.325 3.833 -5.786 1.00 0.00 H new ATOM 0 HB2 ASP A 83 -13.637 5.087 -3.340 1.00 0.00 H new ATOM 0 HB3 ASP A 83 -14.455 4.510 -4.779 1.00 0.00 H new ATOM 928 N LEU A 84 -10.984 6.437 -5.583 1.00 0.00 N ATOM 929 CA LEU A 84 -10.753 7.789 -6.069 1.00 0.00 C ATOM 930 C LEU A 84 -9.459 7.863 -6.873 1.00 0.00 C ATOM 931 O LEU A 84 -8.788 8.894 -6.893 1.00 0.00 O ATOM 932 CB LEU A 84 -10.696 8.776 -4.900 1.00 0.00 C ATOM 933 CG LEU A 84 -11.641 8.467 -3.737 1.00 0.00 C ATOM 934 CD1 LEU A 84 -11.230 9.241 -2.495 1.00 0.00 C ATOM 935 CD2 LEU A 84 -13.077 8.792 -4.119 1.00 0.00 C ATOM 0 H LEU A 84 -10.134 5.919 -5.360 1.00 0.00 H new ATOM 0 HA LEU A 84 -11.584 8.059 -6.721 1.00 0.00 H new ATOM 0 HB2 LEU A 84 -9.675 8.804 -4.519 1.00 0.00 H new ATOM 0 HB3 LEU A 84 -10.924 9.773 -5.276 1.00 0.00 H new ATOM 0 HG LEU A 84 -11.576 7.402 -3.513 1.00 0.00 H new ATOM 0 HD11 LEU A 84 -11.914 9.008 -1.679 1.00 0.00 H new ATOM 0 HD12 LEU A 84 -10.216 8.960 -2.210 1.00 0.00 H new ATOM 0 HD13 LEU A 84 -11.265 10.310 -2.704 1.00 0.00 H new ATOM 0 HD21 LEU A 84 -13.736 8.567 -3.281 1.00 0.00 H new ATOM 0 HD22 LEU A 84 -13.156 9.850 -4.369 1.00 0.00 H new ATOM 0 HD23 LEU A 84 -13.369 8.193 -4.981 1.00 0.00 H new ATOM 947 N TYR A 85 -9.115 6.762 -7.532 1.00 0.00 N ATOM 948 CA TYR A 85 -7.901 6.700 -8.335 1.00 0.00 C ATOM 949 C TYR A 85 -8.159 5.986 -9.658 1.00 0.00 C ATOM 950 O TYR A 85 -7.841 6.506 -10.728 1.00 0.00 O ATOM 951 CB TYR A 85 -6.796 5.981 -7.563 1.00 0.00 C ATOM 952 CG TYR A 85 -6.357 6.709 -6.312 1.00 0.00 C ATOM 953 CD1 TYR A 85 -5.919 8.026 -6.369 1.00 0.00 C ATOM 954 CD2 TYR A 85 -6.383 6.079 -5.074 1.00 0.00 C ATOM 955 CE1 TYR A 85 -5.519 8.695 -5.228 1.00 0.00 C ATOM 956 CE2 TYR A 85 -5.985 6.741 -3.928 1.00 0.00 C ATOM 957 CZ TYR A 85 -5.554 8.048 -4.011 1.00 0.00 C ATOM 958 OH TYR A 85 -5.155 8.710 -2.872 1.00 0.00 O ATOM 0 H TYR A 85 -9.661 5.900 -7.525 1.00 0.00 H new ATOM 0 HA TYR A 85 -7.583 7.720 -8.550 1.00 0.00 H new ATOM 0 HB2 TYR A 85 -7.145 4.985 -7.290 1.00 0.00 H new ATOM 0 HB3 TYR A 85 -5.934 5.849 -8.217 1.00 0.00 H new ATOM 0 HD1 TYR A 85 -5.891 8.536 -7.321 1.00 0.00 H new ATOM 0 HD2 TYR A 85 -6.720 5.055 -5.006 1.00 0.00 H new ATOM 0 HE1 TYR A 85 -5.181 9.719 -5.289 1.00 0.00 H new ATOM 0 HE2 TYR A 85 -6.011 6.237 -2.973 1.00 0.00 H new ATOM 0 HH TYR A 85 -5.242 8.113 -2.099 1.00 0.00 H new ATOM 968 N THR A 86 -8.737 4.792 -9.576 1.00 0.00 N ATOM 969 CA THR A 86 -9.038 4.006 -10.767 1.00 0.00 C ATOM 970 C THR A 86 -10.264 4.557 -11.487 1.00 0.00 C ATOM 971 O THR A 86 -10.490 4.165 -12.651 1.00 0.00 O ATOM 972 CB THR A 86 -9.268 2.541 -10.390 1.00 0.00 C ATOM 973 OG1 THR A 86 -10.534 2.375 -9.775 1.00 0.00 O ATOM 974 CG2 THR A 86 -8.221 1.995 -9.443 1.00 0.00 C ATOM 975 OXT THR A 86 -10.987 5.375 -10.881 1.00 0.00 O ATOM 0 H THR A 86 -9.006 4.348 -8.698 1.00 0.00 H new ATOM 0 HA THR A 86 -8.184 4.071 -11.441 1.00 0.00 H new ATOM 0 HB THR A 86 -9.209 1.988 -11.327 1.00 0.00 H new ATOM 0 HG1 THR A 86 -10.664 1.432 -9.543 1.00 0.00 H new ATOM 0 HG21 THR A 86 -8.444 0.952 -9.217 1.00 0.00 H new ATOM 0 HG22 THR A 86 -7.238 2.063 -9.909 1.00 0.00 H new ATOM 0 HG23 THR A 86 -8.226 2.576 -8.521 1.00 0.00 H new TER 983 THR A 86