USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 465 hydrogens (19 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 NoAdj-H: A1129 DA2 HXT : A1129 DA2 OXT : A1129 DA2 C :(short bond) USER MOD Set 1.1: A 117 THR OG1 : rot 180:sc= -0.657 USER MOD Set 1.2: A 121 ASN :FLIP amide:sc= -1.58! C(o=-2.8!,f=-2.2!) USER MOD Set 2.1: A 80 MET CE :methyl 156:sc= -0.127 (180deg=-0.691) USER MOD Set 2.2: A 89 CYS SG : rot 30:sc= 0.0758 USER MOD Single : A 66 SER OG : rot 82:sc= 0.126 USER MOD Single : A 67 THR OG1 : rot 103:sc= 1.24 USER MOD Single : A 68 GLN :FLIP amide:sc= 0 F(o=-1.9!,f=0) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 HIS : no HD1:sc= -0.203 X(o=-0.2,f=0) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 1.06 (180deg=1.06) USER MOD Single : A 79 CYS SG : rot -17:sc= -1.1 USER MOD Single : A 84 SER OG : rot 60:sc= 1.23 USER MOD Single : A 88 GLN : amide:sc= -0.0724 X(o=-0.072,f=-0.072) USER MOD Single : A 90 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 ASN : amide:sc= 1.11 K(o=1.1,f=-0.26) USER MOD Single : A 103 THR OG1 : rot 180:sc= -0.111 USER MOD Single : A 107 THR OG1 : rot 180:sc= -0.434 USER MOD Single : A 111 TYR OH : rot 180:sc= 0 USER MOD Single : A 113 ASN : amide:sc= 1.22 K(o=1.2,f=-2.6!) USER MOD Single : A 123 LYS NZ :NH3+ -163:sc= 0.27 (180deg=-0.0272) USER MOD Single : A1129 DA2 NH2 :NH3+ -96:sc= -0.404 (180deg=-4.58!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 65 18.455 -0.560 2.869 1.00 0.00 N ATOM 2 CA ALA A 65 17.493 -1.242 2.004 1.00 0.00 C ATOM 3 C ALA A 65 18.208 -1.995 0.904 1.00 0.00 C ATOM 4 O ALA A 65 19.061 -1.436 0.213 1.00 0.00 O ATOM 5 CB ALA A 65 16.528 -0.240 1.391 1.00 0.00 C ATOM 0 HA ALA A 65 16.933 -1.951 2.613 1.00 0.00 H new ATOM 0 HB1 ALA A 65 15.819 -0.763 0.750 1.00 0.00 H new ATOM 0 HB2 ALA A 65 15.988 0.277 2.184 1.00 0.00 H new ATOM 0 HB3 ALA A 65 17.085 0.486 0.799 1.00 0.00 H new ATOM 13 N SER A 66 17.892 -3.257 0.752 1.00 0.00 N ATOM 14 CA SER A 66 18.426 -4.047 -0.313 1.00 0.00 C ATOM 15 C SER A 66 17.697 -3.697 -1.604 1.00 0.00 C ATOM 16 O SER A 66 18.317 -3.447 -2.638 1.00 0.00 O ATOM 17 CB SER A 66 18.272 -5.499 0.067 1.00 0.00 C ATOM 18 OG SER A 66 17.038 -5.673 0.743 1.00 0.00 O ATOM 0 H SER A 66 17.255 -3.761 1.369 1.00 0.00 H new ATOM 0 HA SER A 66 19.485 -3.847 -0.479 1.00 0.00 H new ATOM 0 HB2 SER A 66 18.305 -6.126 -0.824 1.00 0.00 H new ATOM 0 HB3 SER A 66 19.098 -5.810 0.706 1.00 0.00 H new ATOM 0 HG SER A 66 16.314 -5.751 0.087 1.00 0.00 H new ATOM 24 N THR A 67 16.389 -3.619 -1.509 1.00 0.00 N ATOM 25 CA THR A 67 15.564 -3.196 -2.591 1.00 0.00 C ATOM 26 C THR A 67 15.466 -1.690 -2.497 1.00 0.00 C ATOM 27 O THR A 67 15.049 -1.162 -1.467 1.00 0.00 O ATOM 28 CB THR A 67 14.146 -3.823 -2.490 1.00 0.00 C ATOM 29 OG1 THR A 67 14.245 -5.268 -2.533 1.00 0.00 O ATOM 30 CG2 THR A 67 13.244 -3.343 -3.626 1.00 0.00 C ATOM 0 H THR A 67 15.872 -3.853 -0.661 1.00 0.00 H new ATOM 0 HA THR A 67 15.992 -3.513 -3.542 1.00 0.00 H new ATOM 0 HB THR A 67 13.705 -3.508 -1.544 1.00 0.00 H new ATOM 0 HG1 THR A 67 14.142 -5.630 -1.628 1.00 0.00 H new ATOM 0 HG21 THR A 67 12.259 -3.800 -3.527 1.00 0.00 H new ATOM 0 HG22 THR A 67 13.147 -2.258 -3.580 1.00 0.00 H new ATOM 0 HG23 THR A 67 13.681 -3.628 -4.583 1.00 0.00 H new ATOM 38 N GLN A 68 15.904 -1.014 -3.518 1.00 0.00 N ATOM 39 CA GLN A 68 15.876 0.424 -3.540 1.00 0.00 C ATOM 40 C GLN A 68 14.440 0.881 -3.722 1.00 0.00 C ATOM 41 O GLN A 68 13.806 0.528 -4.726 1.00 0.00 O ATOM 42 CB GLN A 68 16.742 0.945 -4.688 1.00 0.00 C ATOM 43 CG GLN A 68 16.795 2.478 -4.810 1.00 0.00 C ATOM 44 CD GLN A 68 17.786 3.185 -3.868 1.00 0.00 C ATOM 45 OE1 GLN A 68 18.149 2.574 -2.771 1.00 0.00 O flip ATOM 46 NE2 GLN A 68 18.279 4.271 -4.192 1.00 0.00 N flip ATOM 0 H GLN A 68 16.291 -1.441 -4.360 1.00 0.00 H new ATOM 0 HA GLN A 68 16.271 0.816 -2.603 1.00 0.00 H new ATOM 0 HB2 GLN A 68 17.757 0.569 -4.559 1.00 0.00 H new ATOM 0 HB3 GLN A 68 16.366 0.533 -5.624 1.00 0.00 H new ATOM 0 HG2 GLN A 68 17.052 2.734 -5.838 1.00 0.00 H new ATOM 0 HG3 GLN A 68 15.797 2.874 -4.623 1.00 0.00 H new ATOM 0 HE21 GLN A 68 17.981 4.730 -5.053 1.00 0.00 H new ATOM 0 HE22 GLN A 68 18.984 4.708 -3.599 1.00 0.00 H new ATOM 55 N PRO A 69 13.882 1.615 -2.742 1.00 0.00 N ATOM 56 CA PRO A 69 12.522 2.114 -2.830 1.00 0.00 C ATOM 57 C PRO A 69 12.331 2.973 -4.059 1.00 0.00 C ATOM 58 O PRO A 69 13.170 3.820 -4.389 1.00 0.00 O ATOM 59 CB PRO A 69 12.368 2.965 -1.569 1.00 0.00 C ATOM 60 CG PRO A 69 13.330 2.369 -0.625 1.00 0.00 C ATOM 61 CD PRO A 69 14.514 1.997 -1.465 1.00 0.00 C ATOM 0 HA PRO A 69 11.791 1.309 -2.904 1.00 0.00 H new ATOM 0 HB2 PRO A 69 12.595 4.013 -1.763 1.00 0.00 H new ATOM 0 HB3 PRO A 69 11.350 2.926 -1.181 1.00 0.00 H new ATOM 0 HG2 PRO A 69 13.607 3.077 0.157 1.00 0.00 H new ATOM 0 HG3 PRO A 69 12.907 1.495 -0.129 1.00 0.00 H new ATOM 0 HD2 PRO A 69 15.205 2.831 -1.586 1.00 0.00 H new ATOM 0 HD3 PRO A 69 15.080 1.174 -1.029 1.00 0.00 H new ATOM 69 N THR A 70 11.262 2.733 -4.740 1.00 0.00 N ATOM 70 CA THR A 70 10.930 3.497 -5.912 1.00 0.00 C ATOM 71 C THR A 70 10.210 4.782 -5.486 1.00 0.00 C ATOM 72 O THR A 70 10.225 5.802 -6.190 1.00 0.00 O ATOM 73 CB THR A 70 10.060 2.655 -6.908 1.00 0.00 C ATOM 74 OG1 THR A 70 9.798 3.395 -8.106 1.00 0.00 O ATOM 75 CG2 THR A 70 8.736 2.239 -6.277 1.00 0.00 C ATOM 0 H THR A 70 10.589 2.003 -4.506 1.00 0.00 H new ATOM 0 HA THR A 70 11.846 3.763 -6.440 1.00 0.00 H new ATOM 0 HB THR A 70 10.630 1.759 -7.152 1.00 0.00 H new ATOM 0 HG1 THR A 70 9.255 2.851 -8.714 1.00 0.00 H new ATOM 0 HG21 THR A 70 8.158 1.657 -6.995 1.00 0.00 H new ATOM 0 HG22 THR A 70 8.929 1.634 -5.391 1.00 0.00 H new ATOM 0 HG23 THR A 70 8.173 3.128 -5.993 1.00 0.00 H new ATOM 83 N HIS A 71 9.626 4.732 -4.316 1.00 0.00 N ATOM 84 CA HIS A 71 8.918 5.832 -3.753 1.00 0.00 C ATOM 85 C HIS A 71 9.240 5.825 -2.265 1.00 0.00 C ATOM 86 O HIS A 71 9.285 4.749 -1.647 1.00 0.00 O ATOM 87 CB HIS A 71 7.406 5.649 -4.006 1.00 0.00 C ATOM 88 CG HIS A 71 6.538 6.841 -3.682 1.00 0.00 C ATOM 89 ND1 HIS A 71 5.561 7.321 -4.521 1.00 0.00 N ATOM 90 CD2 HIS A 71 6.473 7.607 -2.568 1.00 0.00 C ATOM 91 CE1 HIS A 71 4.952 8.329 -3.909 1.00 0.00 C ATOM 92 NE2 HIS A 71 5.467 8.549 -2.716 1.00 0.00 N ATOM 0 H HIS A 71 9.635 3.903 -3.722 1.00 0.00 H new ATOM 0 HA HIS A 71 9.206 6.785 -4.198 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.261 5.392 -5.055 1.00 0.00 H new ATOM 0 HB3 HIS A 71 7.058 4.799 -3.418 1.00 0.00 H new ATOM 0 HD2 HIS A 71 7.106 7.501 -1.699 1.00 0.00 H new ATOM 0 HE1 HIS A 71 4.138 8.897 -4.335 1.00 0.00 H new ATOM 0 HE2 HIS A 71 5.185 9.262 -2.043 1.00 0.00 H new ATOM 100 N SER A 72 9.507 6.975 -1.720 1.00 0.00 N ATOM 101 CA SER A 72 9.838 7.099 -0.334 1.00 0.00 C ATOM 102 C SER A 72 8.564 7.131 0.509 1.00 0.00 C ATOM 103 O SER A 72 7.820 8.118 0.501 1.00 0.00 O ATOM 104 CB SER A 72 10.678 8.355 -0.126 1.00 0.00 C ATOM 105 OG SER A 72 11.833 8.328 -0.979 1.00 0.00 O ATOM 0 H SER A 72 9.501 7.859 -2.229 1.00 0.00 H new ATOM 0 HA SER A 72 10.423 6.237 -0.014 1.00 0.00 H new ATOM 0 HB2 SER A 72 10.080 9.241 -0.340 1.00 0.00 H new ATOM 0 HB3 SER A 72 10.989 8.425 0.916 1.00 0.00 H new ATOM 0 HG SER A 72 12.363 9.140 -0.838 1.00 0.00 H new ATOM 111 N TRP A 73 8.301 6.034 1.179 1.00 0.00 N ATOM 112 CA TRP A 73 7.131 5.882 2.014 1.00 0.00 C ATOM 113 C TRP A 73 7.498 5.810 3.482 1.00 0.00 C ATOM 114 O TRP A 73 8.607 5.380 3.832 1.00 0.00 O ATOM 115 CB TRP A 73 6.349 4.629 1.631 1.00 0.00 C ATOM 116 CG TRP A 73 5.664 4.718 0.314 1.00 0.00 C ATOM 117 CD1 TRP A 73 5.963 4.034 -0.822 1.00 0.00 C ATOM 118 CD2 TRP A 73 4.558 5.563 -0.001 1.00 0.00 C ATOM 119 NE1 TRP A 73 5.094 4.389 -1.820 1.00 0.00 N ATOM 120 CE2 TRP A 73 4.227 5.330 -1.338 1.00 0.00 C ATOM 121 CE3 TRP A 73 3.812 6.494 0.728 1.00 0.00 C ATOM 122 CZ2 TRP A 73 3.186 5.989 -1.967 1.00 0.00 C ATOM 123 CZ3 TRP A 73 2.783 7.147 0.100 1.00 0.00 C ATOM 124 CH2 TRP A 73 2.480 6.893 -1.234 1.00 0.00 C ATOM 0 H TRP A 73 8.902 5.210 1.160 1.00 0.00 H new ATOM 0 HA TRP A 73 6.509 6.762 1.852 1.00 0.00 H new ATOM 0 HB2 TRP A 73 7.031 3.779 1.617 1.00 0.00 H new ATOM 0 HB3 TRP A 73 5.605 4.428 2.402 1.00 0.00 H new ATOM 0 HD1 TRP A 73 6.765 3.318 -0.923 1.00 0.00 H new ATOM 0 HE1 TRP A 73 5.094 4.013 -2.768 1.00 0.00 H new ATOM 0 HE3 TRP A 73 4.042 6.695 1.764 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 2.943 5.794 -3.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 2.198 7.870 0.649 1.00 0.00 H new ATOM 0 HH2 TRP A 73 1.664 7.426 -1.699 1.00 0.00 H new ATOM 135 N LYS A 74 6.594 6.246 4.335 1.00 0.00 N ATOM 136 CA LYS A 74 6.788 6.153 5.764 1.00 0.00 C ATOM 137 C LYS A 74 5.555 5.480 6.401 1.00 0.00 C ATOM 138 O LYS A 74 4.478 5.427 5.794 1.00 0.00 O ATOM 139 CB LYS A 74 6.974 7.534 6.392 1.00 0.00 C ATOM 140 CG LYS A 74 5.686 8.309 6.468 1.00 0.00 C ATOM 141 CD LYS A 74 5.824 9.580 7.236 1.00 0.00 C ATOM 142 CE LYS A 74 4.449 10.097 7.554 1.00 0.00 C ATOM 143 NZ LYS A 74 4.484 11.363 8.300 1.00 0.00 N ATOM 0 H LYS A 74 5.710 6.672 4.058 1.00 0.00 H new ATOM 0 HA LYS A 74 7.687 5.564 5.947 1.00 0.00 H new ATOM 0 HB2 LYS A 74 7.387 7.421 7.395 1.00 0.00 H new ATOM 0 HB3 LYS A 74 7.701 8.100 5.810 1.00 0.00 H new ATOM 0 HG2 LYS A 74 5.342 8.535 5.459 1.00 0.00 H new ATOM 0 HG3 LYS A 74 4.920 7.689 6.934 1.00 0.00 H new ATOM 0 HD2 LYS A 74 6.386 9.409 8.154 1.00 0.00 H new ATOM 0 HD3 LYS A 74 6.380 10.315 6.655 1.00 0.00 H new ATOM 0 HE2 LYS A 74 3.894 10.240 6.627 1.00 0.00 H new ATOM 0 HE3 LYS A 74 3.909 9.350 8.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 3.512 11.678 8.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 4.989 11.223 9.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 4.975 12.085 7.735 1.00 0.00 H new ATOM 157 N VAL A 75 5.738 4.942 7.581 1.00 0.00 N ATOM 158 CA VAL A 75 4.667 4.327 8.347 1.00 0.00 C ATOM 159 C VAL A 75 3.636 5.383 8.749 1.00 0.00 C ATOM 160 O VAL A 75 4.005 6.468 9.219 1.00 0.00 O ATOM 161 CB VAL A 75 5.210 3.565 9.603 1.00 0.00 C ATOM 162 CG1 VAL A 75 4.073 3.056 10.487 1.00 0.00 C ATOM 163 CG2 VAL A 75 6.087 2.390 9.176 1.00 0.00 C ATOM 0 H VAL A 75 6.644 4.915 8.048 1.00 0.00 H new ATOM 0 HA VAL A 75 4.183 3.586 7.711 1.00 0.00 H new ATOM 0 HB VAL A 75 5.804 4.273 10.181 1.00 0.00 H new ATOM 0 HG11 VAL A 75 4.488 2.533 11.348 1.00 0.00 H new ATOM 0 HG12 VAL A 75 3.473 3.899 10.829 1.00 0.00 H new ATOM 0 HG13 VAL A 75 3.445 2.373 9.915 1.00 0.00 H new ATOM 0 HG21 VAL A 75 6.456 1.871 10.061 1.00 0.00 H new ATOM 0 HG22 VAL A 75 5.501 1.700 8.569 1.00 0.00 H new ATOM 0 HG23 VAL A 75 6.931 2.759 8.593 1.00 0.00 H new ATOM 173 N GLY A 76 2.374 5.076 8.550 1.00 0.00 N ATOM 174 CA GLY A 76 1.319 5.974 8.936 1.00 0.00 C ATOM 175 C GLY A 76 1.028 7.013 7.891 1.00 0.00 C ATOM 176 O GLY A 76 0.630 8.137 8.218 1.00 0.00 O ATOM 0 H GLY A 76 2.056 4.207 8.121 1.00 0.00 H new ATOM 0 HA2 GLY A 76 0.414 5.400 9.133 1.00 0.00 H new ATOM 0 HA3 GLY A 76 1.592 6.469 9.868 1.00 0.00 H new ATOM 180 N ASP A 77 1.217 6.664 6.638 1.00 0.00 N ATOM 181 CA ASP A 77 0.967 7.609 5.566 1.00 0.00 C ATOM 182 C ASP A 77 -0.169 7.123 4.713 1.00 0.00 C ATOM 183 O ASP A 77 -0.516 5.931 4.744 1.00 0.00 O ATOM 184 CB ASP A 77 2.179 7.762 4.678 1.00 0.00 C ATOM 185 CG ASP A 77 2.374 9.208 4.227 1.00 0.00 C ATOM 186 OD1 ASP A 77 1.429 9.827 3.700 1.00 0.00 O ATOM 187 OD2 ASP A 77 3.458 9.767 4.440 1.00 0.00 O ATOM 0 H ASP A 77 1.539 5.745 6.336 1.00 0.00 H new ATOM 0 HA ASP A 77 0.727 8.569 6.024 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.067 7.426 5.214 1.00 0.00 H new ATOM 0 HB3 ASP A 77 2.072 7.120 3.804 1.00 0.00 H new ATOM 192 N LYS A 78 -0.704 8.008 3.926 1.00 0.00 N ATOM 193 CA LYS A 78 -1.779 7.711 3.044 1.00 0.00 C ATOM 194 C LYS A 78 -1.209 7.377 1.708 1.00 0.00 C ATOM 195 O LYS A 78 -0.360 8.093 1.199 1.00 0.00 O ATOM 196 CB LYS A 78 -2.681 8.918 2.884 1.00 0.00 C ATOM 197 CG LYS A 78 -3.504 9.308 4.093 1.00 0.00 C ATOM 198 CD LYS A 78 -4.838 8.563 4.203 1.00 0.00 C ATOM 199 CE LYS A 78 -4.731 7.122 4.647 1.00 0.00 C ATOM 200 NZ LYS A 78 -6.072 6.594 4.981 1.00 0.00 N ATOM 0 H LYS A 78 -0.393 8.979 3.883 1.00 0.00 H new ATOM 0 HA LYS A 78 -2.356 6.880 3.450 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -2.064 9.771 2.601 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -3.362 8.728 2.054 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -2.919 9.121 4.994 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -3.700 10.380 4.057 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -5.478 9.097 4.905 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -5.334 8.593 3.233 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -4.282 6.522 3.856 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -4.076 7.048 5.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -5.989 5.603 5.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -6.486 7.159 5.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -6.685 6.649 4.143 1.00 0.00 H new ATOM 214 N CYS A 79 -1.648 6.327 1.152 1.00 0.00 N ATOM 215 CA CYS A 79 -1.219 5.942 -0.144 1.00 0.00 C ATOM 216 C CYS A 79 -2.361 5.266 -0.823 1.00 0.00 C ATOM 217 O CYS A 79 -3.413 5.060 -0.208 1.00 0.00 O ATOM 218 CB CYS A 79 -0.036 4.998 -0.030 1.00 0.00 C ATOM 219 SG CYS A 79 -0.368 3.548 1.002 1.00 0.00 S ATOM 0 H CYS A 79 -2.324 5.694 1.579 1.00 0.00 H new ATOM 0 HA CYS A 79 -0.906 6.812 -0.721 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.252 4.666 -1.028 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.814 5.541 0.383 1.00 0.00 H new ATOM 0 HG CYS A 79 -1.426 3.764 1.726 1.00 0.00 H new ATOM 225 N MET A 80 -2.212 4.971 -2.063 1.00 0.00 N ATOM 226 CA MET A 80 -3.202 4.225 -2.738 1.00 0.00 C ATOM 227 C MET A 80 -2.593 2.940 -3.175 1.00 0.00 C ATOM 228 O MET A 80 -1.532 2.917 -3.795 1.00 0.00 O ATOM 229 CB MET A 80 -3.829 4.989 -3.902 1.00 0.00 C ATOM 230 CG MET A 80 -4.408 6.334 -3.479 1.00 0.00 C ATOM 231 SD MET A 80 -5.607 7.019 -4.633 1.00 0.00 S ATOM 232 CE MET A 80 -6.937 5.827 -4.453 1.00 0.00 C ATOM 0 H MET A 80 -1.408 5.238 -2.631 1.00 0.00 H new ATOM 0 HA MET A 80 -4.029 4.030 -2.055 1.00 0.00 H new ATOM 0 HB2 MET A 80 -3.076 5.149 -4.674 1.00 0.00 H new ATOM 0 HB3 MET A 80 -4.618 4.382 -4.347 1.00 0.00 H new ATOM 0 HG2 MET A 80 -4.882 6.222 -2.504 1.00 0.00 H new ATOM 0 HG3 MET A 80 -3.592 7.046 -3.356 1.00 0.00 H new ATOM 0 HE1 MET A 80 -7.882 6.290 -4.737 1.00 0.00 H new ATOM 0 HE2 MET A 80 -6.746 4.968 -5.097 1.00 0.00 H new ATOM 0 HE3 MET A 80 -6.992 5.497 -3.415 1.00 0.00 H new ATOM 242 N ALA A 81 -3.258 1.898 -2.869 1.00 0.00 N ATOM 243 CA ALA A 81 -2.776 0.574 -3.076 1.00 0.00 C ATOM 244 C ALA A 81 -3.738 -0.176 -3.929 1.00 0.00 C ATOM 245 O ALA A 81 -4.914 0.176 -4.000 1.00 0.00 O ATOM 246 CB ALA A 81 -2.598 -0.127 -1.748 1.00 0.00 C ATOM 0 H ALA A 81 -4.188 1.934 -2.452 1.00 0.00 H new ATOM 0 HA ALA A 81 -1.809 0.616 -3.578 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.229 -1.139 -1.917 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -1.881 0.424 -1.139 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -3.556 -0.172 -1.229 1.00 0.00 H new ATOM 252 N VAL A 82 -3.244 -1.154 -4.602 1.00 0.00 N ATOM 253 CA VAL A 82 -4.048 -1.976 -5.448 1.00 0.00 C ATOM 254 C VAL A 82 -4.624 -3.102 -4.631 1.00 0.00 C ATOM 255 O VAL A 82 -3.886 -3.834 -3.978 1.00 0.00 O ATOM 256 CB VAL A 82 -3.203 -2.536 -6.618 1.00 0.00 C ATOM 257 CG1 VAL A 82 -4.004 -3.491 -7.486 1.00 0.00 C ATOM 258 CG2 VAL A 82 -2.690 -1.393 -7.447 1.00 0.00 C ATOM 0 H VAL A 82 -2.258 -1.413 -4.583 1.00 0.00 H new ATOM 0 HA VAL A 82 -4.858 -1.381 -5.871 1.00 0.00 H new ATOM 0 HB VAL A 82 -2.369 -3.099 -6.199 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -3.375 -3.862 -8.295 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -4.349 -4.330 -6.881 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -4.864 -2.968 -7.905 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -2.094 -1.781 -8.273 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -3.531 -0.824 -7.843 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -2.072 -0.743 -6.828 1.00 0.00 H new ATOM 268 N TRP A 83 -5.926 -3.196 -4.613 1.00 0.00 N ATOM 269 CA TRP A 83 -6.580 -4.263 -3.916 1.00 0.00 C ATOM 270 C TRP A 83 -6.342 -5.516 -4.692 1.00 0.00 C ATOM 271 O TRP A 83 -6.714 -5.587 -5.841 1.00 0.00 O ATOM 272 CB TRP A 83 -8.078 -4.007 -3.842 1.00 0.00 C ATOM 273 CG TRP A 83 -8.811 -4.905 -2.903 1.00 0.00 C ATOM 274 CD1 TRP A 83 -8.285 -5.566 -1.842 1.00 0.00 C ATOM 275 CD2 TRP A 83 -10.213 -5.199 -2.904 1.00 0.00 C ATOM 276 NE1 TRP A 83 -9.256 -6.261 -1.190 1.00 0.00 N ATOM 277 CE2 TRP A 83 -10.454 -6.042 -1.810 1.00 0.00 C ATOM 278 CE3 TRP A 83 -11.286 -4.832 -3.718 1.00 0.00 C ATOM 279 CZ2 TRP A 83 -11.719 -6.523 -1.506 1.00 0.00 C ATOM 280 CZ3 TRP A 83 -12.545 -5.311 -3.414 1.00 0.00 C ATOM 281 CH2 TRP A 83 -12.749 -6.146 -2.316 1.00 0.00 C ATOM 0 H TRP A 83 -6.555 -2.541 -5.077 1.00 0.00 H new ATOM 0 HA TRP A 83 -6.190 -4.341 -2.901 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -8.243 -2.973 -3.540 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -8.503 -4.119 -4.839 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -7.244 -5.544 -1.556 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -9.113 -6.851 -0.370 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -11.134 -4.185 -4.570 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -11.882 -7.172 -0.659 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -13.384 -5.035 -4.036 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -13.746 -6.502 -2.102 1.00 0.00 H new ATOM 292 N SER A 84 -5.761 -6.490 -4.077 1.00 0.00 N ATOM 293 CA SER A 84 -5.445 -7.736 -4.734 1.00 0.00 C ATOM 294 C SER A 84 -6.687 -8.466 -5.253 1.00 0.00 C ATOM 295 O SER A 84 -6.626 -9.228 -6.214 1.00 0.00 O ATOM 296 CB SER A 84 -4.701 -8.607 -3.772 1.00 0.00 C ATOM 297 OG SER A 84 -3.408 -8.090 -3.494 1.00 0.00 O ATOM 0 H SER A 84 -5.485 -6.454 -3.096 1.00 0.00 H new ATOM 0 HA SER A 84 -4.833 -7.511 -5.607 1.00 0.00 H new ATOM 0 HB2 SER A 84 -5.267 -8.692 -2.844 1.00 0.00 H new ATOM 0 HB3 SER A 84 -4.611 -9.612 -4.184 1.00 0.00 H new ATOM 0 HG SER A 84 -3.490 -7.192 -3.110 1.00 0.00 H new ATOM 303 N GLU A 85 -7.794 -8.194 -4.636 1.00 0.00 N ATOM 304 CA GLU A 85 -9.039 -8.851 -4.983 1.00 0.00 C ATOM 305 C GLU A 85 -9.679 -8.276 -6.240 1.00 0.00 C ATOM 306 O GLU A 85 -10.174 -9.027 -7.080 1.00 0.00 O ATOM 307 CB GLU A 85 -10.020 -8.747 -3.843 1.00 0.00 C ATOM 308 CG GLU A 85 -9.575 -9.436 -2.572 1.00 0.00 C ATOM 309 CD GLU A 85 -9.505 -10.925 -2.720 1.00 0.00 C ATOM 310 OE1 GLU A 85 -10.516 -11.602 -2.465 1.00 0.00 O ATOM 311 OE2 GLU A 85 -8.442 -11.446 -3.102 1.00 0.00 O ATOM 0 H GLU A 85 -7.872 -7.515 -3.879 1.00 0.00 H new ATOM 0 HA GLU A 85 -8.793 -9.894 -5.181 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -10.198 -7.693 -3.628 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -10.972 -9.173 -4.159 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -8.595 -9.057 -2.281 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -10.266 -9.186 -1.766 1.00 0.00 H new ATOM 318 N ASP A 86 -9.675 -6.961 -6.381 1.00 0.00 N ATOM 319 CA ASP A 86 -10.379 -6.350 -7.519 1.00 0.00 C ATOM 320 C ASP A 86 -9.406 -5.664 -8.466 1.00 0.00 C ATOM 321 O ASP A 86 -9.738 -5.329 -9.600 1.00 0.00 O ATOM 322 CB ASP A 86 -11.438 -5.367 -7.019 1.00 0.00 C ATOM 323 CG ASP A 86 -12.499 -5.041 -8.046 1.00 0.00 C ATOM 324 OD1 ASP A 86 -12.336 -4.095 -8.811 1.00 0.00 O ATOM 325 OD2 ASP A 86 -13.551 -5.726 -8.073 1.00 0.00 O ATOM 0 H ASP A 86 -9.212 -6.306 -5.751 1.00 0.00 H new ATOM 0 HA ASP A 86 -10.876 -7.143 -8.078 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -11.918 -5.783 -6.133 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -10.947 -4.444 -6.711 1.00 0.00 H new ATOM 330 N GLY A 87 -8.203 -5.442 -7.997 1.00 0.00 N ATOM 331 CA GLY A 87 -7.170 -4.873 -8.843 1.00 0.00 C ATOM 332 C GLY A 87 -7.247 -3.366 -8.967 1.00 0.00 C ATOM 333 O GLY A 87 -6.448 -2.761 -9.664 1.00 0.00 O ATOM 0 H GLY A 87 -7.911 -5.643 -7.041 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -6.194 -5.146 -8.443 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -7.242 -5.315 -9.837 1.00 0.00 H new ATOM 337 N GLN A 88 -8.202 -2.758 -8.307 1.00 0.00 N ATOM 338 CA GLN A 88 -8.346 -1.312 -8.392 1.00 0.00 C ATOM 339 C GLN A 88 -7.548 -0.641 -7.291 1.00 0.00 C ATOM 340 O GLN A 88 -7.139 -1.298 -6.323 1.00 0.00 O ATOM 341 CB GLN A 88 -9.809 -0.883 -8.303 1.00 0.00 C ATOM 342 CG GLN A 88 -10.733 -1.522 -9.322 1.00 0.00 C ATOM 343 CD GLN A 88 -10.251 -1.391 -10.755 1.00 0.00 C ATOM 344 OE1 GLN A 88 -10.535 -0.412 -11.436 1.00 0.00 O ATOM 345 NE2 GLN A 88 -9.582 -2.398 -11.239 1.00 0.00 N ATOM 0 H GLN A 88 -8.885 -3.226 -7.712 1.00 0.00 H new ATOM 0 HA GLN A 88 -7.962 -1.001 -9.364 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -10.179 -1.116 -7.305 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -9.861 0.200 -8.418 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -10.847 -2.579 -9.082 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -11.720 -1.068 -9.238 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -9.362 -3.197 -10.645 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -9.278 -2.387 -12.212 1.00 0.00 H new ATOM 354 N CYS A 89 -7.329 0.643 -7.421 1.00 0.00 N ATOM 355 CA CYS A 89 -6.596 1.383 -6.429 1.00 0.00 C ATOM 356 C CYS A 89 -7.541 1.941 -5.377 1.00 0.00 C ATOM 357 O CYS A 89 -8.626 2.445 -5.702 1.00 0.00 O ATOM 358 CB CYS A 89 -5.805 2.505 -7.095 1.00 0.00 C ATOM 359 SG CYS A 89 -6.804 3.632 -8.093 1.00 0.00 S ATOM 0 H CYS A 89 -7.652 1.200 -8.212 1.00 0.00 H new ATOM 0 HA CYS A 89 -5.896 0.711 -5.933 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -5.293 3.080 -6.323 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -5.035 2.064 -7.728 1.00 0.00 H new ATOM 0 HG CYS A 89 -8.003 3.705 -7.596 1.00 0.00 H new ATOM 365 N TYR A 90 -7.149 1.822 -4.132 1.00 0.00 N ATOM 366 CA TYR A 90 -7.927 2.310 -3.003 1.00 0.00 C ATOM 367 C TYR A 90 -7.018 3.006 -2.019 1.00 0.00 C ATOM 368 O TYR A 90 -5.804 2.754 -2.015 1.00 0.00 O ATOM 369 CB TYR A 90 -8.641 1.165 -2.301 1.00 0.00 C ATOM 370 CG TYR A 90 -9.654 0.454 -3.148 1.00 0.00 C ATOM 371 CD1 TYR A 90 -9.286 -0.617 -3.947 1.00 0.00 C ATOM 372 CD2 TYR A 90 -10.972 0.846 -3.144 1.00 0.00 C ATOM 373 CE1 TYR A 90 -10.201 -1.277 -4.721 1.00 0.00 C ATOM 374 CE2 TYR A 90 -11.907 0.188 -3.919 1.00 0.00 C ATOM 375 CZ TYR A 90 -11.505 -0.879 -4.709 1.00 0.00 C ATOM 376 OH TYR A 90 -12.413 -1.538 -5.489 1.00 0.00 O ATOM 0 H TYR A 90 -6.270 1.379 -3.863 1.00 0.00 H new ATOM 0 HA TYR A 90 -8.672 3.010 -3.380 1.00 0.00 H new ATOM 0 HB2 TYR A 90 -7.898 0.443 -1.962 1.00 0.00 H new ATOM 0 HB3 TYR A 90 -9.137 1.553 -1.412 1.00 0.00 H new ATOM 0 HD1 TYR A 90 -8.255 -0.937 -3.959 1.00 0.00 H new ATOM 0 HD2 TYR A 90 -11.280 1.678 -2.528 1.00 0.00 H new ATOM 0 HE1 TYR A 90 -9.892 -2.108 -5.338 1.00 0.00 H new ATOM 0 HE2 TYR A 90 -12.941 0.501 -3.910 1.00 0.00 H new ATOM 0 HH TYR A 90 -13.299 -1.137 -5.369 1.00 0.00 H new ATOM 386 N GLU A 91 -7.589 3.873 -1.204 1.00 0.00 N ATOM 387 CA GLU A 91 -6.815 4.623 -0.226 1.00 0.00 C ATOM 388 C GLU A 91 -6.450 3.705 0.928 1.00 0.00 C ATOM 389 O GLU A 91 -7.301 3.002 1.474 1.00 0.00 O ATOM 390 CB GLU A 91 -7.599 5.820 0.311 1.00 0.00 C ATOM 391 CG GLU A 91 -6.736 6.764 1.139 1.00 0.00 C ATOM 392 CD GLU A 91 -7.524 7.813 1.869 1.00 0.00 C ATOM 393 OE1 GLU A 91 -7.937 8.822 1.246 1.00 0.00 O ATOM 394 OE2 GLU A 91 -7.717 7.659 3.098 1.00 0.00 O ATOM 0 H GLU A 91 -8.588 4.077 -1.198 1.00 0.00 H new ATOM 0 HA GLU A 91 -5.917 4.999 -0.716 1.00 0.00 H new ATOM 0 HB2 GLU A 91 -8.033 6.369 -0.524 1.00 0.00 H new ATOM 0 HB3 GLU A 91 -8.428 5.462 0.922 1.00 0.00 H new ATOM 0 HG2 GLU A 91 -6.165 6.181 1.862 1.00 0.00 H new ATOM 0 HG3 GLU A 91 -6.015 7.253 0.484 1.00 0.00 H new ATOM 401 N ALA A 92 -5.208 3.710 1.289 1.00 0.00 N ATOM 402 CA ALA A 92 -4.715 2.855 2.326 1.00 0.00 C ATOM 403 C ALA A 92 -3.657 3.559 3.142 1.00 0.00 C ATOM 404 O ALA A 92 -3.018 4.498 2.669 1.00 0.00 O ATOM 405 CB ALA A 92 -4.153 1.590 1.717 1.00 0.00 C ATOM 0 H ALA A 92 -4.499 4.312 0.870 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.540 2.598 2.991 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -3.778 0.941 2.508 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -4.937 1.073 1.164 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -3.338 1.843 1.039 1.00 0.00 H new ATOM 411 N GLU A 93 -3.500 3.141 4.362 1.00 0.00 N ATOM 412 CA GLU A 93 -2.493 3.677 5.231 1.00 0.00 C ATOM 413 C GLU A 93 -1.449 2.622 5.519 1.00 0.00 C ATOM 414 O GLU A 93 -1.787 1.473 5.805 1.00 0.00 O ATOM 415 CB GLU A 93 -3.109 4.210 6.527 1.00 0.00 C ATOM 416 CG GLU A 93 -2.090 4.723 7.521 1.00 0.00 C ATOM 417 CD GLU A 93 -2.713 5.422 8.695 1.00 0.00 C ATOM 418 OE1 GLU A 93 -3.027 4.764 9.698 1.00 0.00 O ATOM 419 OE2 GLU A 93 -2.892 6.646 8.632 1.00 0.00 O ATOM 0 H GLU A 93 -4.072 2.411 4.787 1.00 0.00 H new ATOM 0 HA GLU A 93 -2.012 4.517 4.730 1.00 0.00 H new ATOM 0 HB2 GLU A 93 -3.803 5.015 6.284 1.00 0.00 H new ATOM 0 HB3 GLU A 93 -3.692 3.416 6.995 1.00 0.00 H new ATOM 0 HG2 GLU A 93 -1.489 3.888 7.880 1.00 0.00 H new ATOM 0 HG3 GLU A 93 -1.411 5.410 7.015 1.00 0.00 H new ATOM 426 N ILE A 94 -0.203 3.001 5.390 1.00 0.00 N ATOM 427 CA ILE A 94 0.916 2.124 5.649 1.00 0.00 C ATOM 428 C ILE A 94 1.050 1.809 7.129 1.00 0.00 C ATOM 429 O ILE A 94 1.152 2.707 7.963 1.00 0.00 O ATOM 430 CB ILE A 94 2.205 2.763 5.138 1.00 0.00 C ATOM 431 CG1 ILE A 94 2.063 3.043 3.655 1.00 0.00 C ATOM 432 CG2 ILE A 94 3.395 1.852 5.403 1.00 0.00 C ATOM 433 CD1 ILE A 94 3.140 3.908 3.096 1.00 0.00 C ATOM 0 H ILE A 94 0.069 3.940 5.098 1.00 0.00 H new ATOM 0 HA ILE A 94 0.735 1.187 5.122 1.00 0.00 H new ATOM 0 HB ILE A 94 2.381 3.700 5.666 1.00 0.00 H new ATOM 0 HG12 ILE A 94 2.055 2.096 3.116 1.00 0.00 H new ATOM 0 HG13 ILE A 94 1.099 3.519 3.476 1.00 0.00 H new ATOM 0 HG21 ILE A 94 4.305 2.324 5.032 1.00 0.00 H new ATOM 0 HG22 ILE A 94 3.488 1.678 6.475 1.00 0.00 H new ATOM 0 HG23 ILE A 94 3.246 0.901 4.892 1.00 0.00 H new ATOM 0 HD11 ILE A 94 2.967 4.062 2.031 1.00 0.00 H new ATOM 0 HD12 ILE A 94 3.135 4.871 3.607 1.00 0.00 H new ATOM 0 HD13 ILE A 94 4.106 3.425 3.241 1.00 0.00 H new ATOM 445 N GLU A 95 1.050 0.547 7.421 1.00 0.00 N ATOM 446 CA GLU A 95 1.174 0.024 8.760 1.00 0.00 C ATOM 447 C GLU A 95 2.599 -0.407 9.024 1.00 0.00 C ATOM 448 O GLU A 95 3.145 -0.162 10.084 1.00 0.00 O ATOM 449 CB GLU A 95 0.270 -1.187 8.883 1.00 0.00 C ATOM 450 CG GLU A 95 -1.197 -0.870 8.755 1.00 0.00 C ATOM 451 CD GLU A 95 -1.779 -0.284 10.013 1.00 0.00 C ATOM 452 OE1 GLU A 95 -1.764 0.947 10.189 1.00 0.00 O ATOM 453 OE2 GLU A 95 -2.272 -1.061 10.867 1.00 0.00 O ATOM 0 H GLU A 95 0.961 -0.181 6.712 1.00 0.00 H new ATOM 0 HA GLU A 95 0.896 0.795 9.479 1.00 0.00 H new ATOM 0 HB2 GLU A 95 0.543 -1.911 8.116 1.00 0.00 H new ATOM 0 HB3 GLU A 95 0.446 -1.663 9.848 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -1.342 -0.170 7.932 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -1.740 -1.780 8.499 1.00 0.00 H new ATOM 460 N GLU A 96 3.198 -1.019 8.041 1.00 0.00 N ATOM 461 CA GLU A 96 4.494 -1.610 8.177 1.00 0.00 C ATOM 462 C GLU A 96 5.253 -1.410 6.893 1.00 0.00 C ATOM 463 O GLU A 96 4.657 -1.439 5.835 1.00 0.00 O ATOM 464 CB GLU A 96 4.291 -3.097 8.413 1.00 0.00 C ATOM 465 CG GLU A 96 5.535 -3.917 8.462 1.00 0.00 C ATOM 466 CD GLU A 96 5.235 -5.386 8.432 1.00 0.00 C ATOM 467 OE1 GLU A 96 4.627 -5.907 9.385 1.00 0.00 O ATOM 468 OE2 GLU A 96 5.586 -6.048 7.432 1.00 0.00 O ATOM 0 H GLU A 96 2.792 -1.121 7.111 1.00 0.00 H new ATOM 0 HA GLU A 96 5.049 -1.161 9.000 1.00 0.00 H new ATOM 0 HB2 GLU A 96 3.754 -3.228 9.352 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.650 -3.488 7.623 1.00 0.00 H new ATOM 0 HG2 GLU A 96 6.174 -3.659 7.617 1.00 0.00 H new ATOM 0 HG3 GLU A 96 6.092 -3.678 9.368 1.00 0.00 H new ATOM 475 N ILE A 97 6.530 -1.179 6.985 1.00 0.00 N ATOM 476 CA ILE A 97 7.375 -1.072 5.812 1.00 0.00 C ATOM 477 C ILE A 97 8.536 -2.032 5.923 1.00 0.00 C ATOM 478 O ILE A 97 9.231 -2.071 6.948 1.00 0.00 O ATOM 479 CB ILE A 97 7.944 0.350 5.626 1.00 0.00 C ATOM 480 CG1 ILE A 97 6.824 1.349 5.466 1.00 0.00 C ATOM 481 CG2 ILE A 97 8.892 0.416 4.413 1.00 0.00 C ATOM 482 CD1 ILE A 97 7.303 2.755 5.387 1.00 0.00 C ATOM 0 H ILE A 97 7.023 -1.058 7.870 1.00 0.00 H new ATOM 0 HA ILE A 97 6.749 -1.312 4.952 1.00 0.00 H new ATOM 0 HB ILE A 97 8.517 0.601 6.519 1.00 0.00 H new ATOM 0 HG12 ILE A 97 6.260 1.112 4.564 1.00 0.00 H new ATOM 0 HG13 ILE A 97 6.136 1.252 6.306 1.00 0.00 H new ATOM 0 HG21 ILE A 97 9.277 1.430 4.307 1.00 0.00 H new ATOM 0 HG22 ILE A 97 9.723 -0.274 4.562 1.00 0.00 H new ATOM 0 HG23 ILE A 97 8.348 0.139 3.510 1.00 0.00 H new ATOM 0 HD11 ILE A 97 6.450 3.424 5.273 1.00 0.00 H new ATOM 0 HD12 ILE A 97 7.842 3.007 6.300 1.00 0.00 H new ATOM 0 HD13 ILE A 97 7.968 2.865 4.531 1.00 0.00 H new ATOM 494 N ASP A 98 8.740 -2.797 4.897 1.00 0.00 N ATOM 495 CA ASP A 98 9.869 -3.666 4.802 1.00 0.00 C ATOM 496 C ASP A 98 10.680 -3.261 3.602 1.00 0.00 C ATOM 497 O ASP A 98 10.368 -3.641 2.475 1.00 0.00 O ATOM 498 CB ASP A 98 9.452 -5.118 4.688 1.00 0.00 C ATOM 499 CG ASP A 98 10.640 -6.036 4.594 1.00 0.00 C ATOM 500 OD1 ASP A 98 11.363 -6.215 5.594 1.00 0.00 O ATOM 501 OD2 ASP A 98 10.884 -6.582 3.516 1.00 0.00 O ATOM 0 H ASP A 98 8.117 -2.835 4.090 1.00 0.00 H new ATOM 0 HA ASP A 98 10.463 -3.575 5.712 1.00 0.00 H new ATOM 0 HB2 ASP A 98 8.849 -5.392 5.554 1.00 0.00 H new ATOM 0 HB3 ASP A 98 8.823 -5.247 3.807 1.00 0.00 H new ATOM 506 N GLU A 99 11.663 -2.422 3.833 1.00 0.00 N ATOM 507 CA GLU A 99 12.526 -1.906 2.778 1.00 0.00 C ATOM 508 C GLU A 99 13.390 -2.999 2.142 1.00 0.00 C ATOM 509 O GLU A 99 13.894 -2.837 1.028 1.00 0.00 O ATOM 510 CB GLU A 99 13.377 -0.743 3.280 1.00 0.00 C ATOM 511 CG GLU A 99 14.225 -1.055 4.504 1.00 0.00 C ATOM 512 CD GLU A 99 15.074 0.117 4.920 1.00 0.00 C ATOM 513 OE1 GLU A 99 14.537 1.069 5.519 1.00 0.00 O ATOM 514 OE2 GLU A 99 16.294 0.122 4.633 1.00 0.00 O ATOM 0 H GLU A 99 11.894 -2.071 4.763 1.00 0.00 H new ATOM 0 HA GLU A 99 11.872 -1.529 1.991 1.00 0.00 H new ATOM 0 HB2 GLU A 99 14.034 -0.417 2.474 1.00 0.00 H new ATOM 0 HB3 GLU A 99 12.720 0.095 3.514 1.00 0.00 H new ATOM 0 HG2 GLU A 99 13.575 -1.343 5.331 1.00 0.00 H new ATOM 0 HG3 GLU A 99 14.867 -1.910 4.291 1.00 0.00 H new ATOM 521 N GLU A 100 13.556 -4.099 2.854 1.00 0.00 N ATOM 522 CA GLU A 100 14.316 -5.233 2.364 1.00 0.00 C ATOM 523 C GLU A 100 13.672 -5.792 1.087 1.00 0.00 C ATOM 524 O GLU A 100 14.341 -6.008 0.075 1.00 0.00 O ATOM 525 CB GLU A 100 14.387 -6.306 3.451 1.00 0.00 C ATOM 526 CG GLU A 100 15.180 -7.538 3.073 1.00 0.00 C ATOM 527 CD GLU A 100 15.251 -8.531 4.195 1.00 0.00 C ATOM 528 OE1 GLU A 100 16.166 -8.425 5.044 1.00 0.00 O ATOM 529 OE2 GLU A 100 14.388 -9.434 4.252 1.00 0.00 O ATOM 0 H GLU A 100 13.168 -4.231 3.788 1.00 0.00 H new ATOM 0 HA GLU A 100 15.329 -4.912 2.119 1.00 0.00 H new ATOM 0 HB2 GLU A 100 14.827 -5.868 4.347 1.00 0.00 H new ATOM 0 HB3 GLU A 100 13.373 -6.609 3.710 1.00 0.00 H new ATOM 0 HG2 GLU A 100 14.724 -8.008 2.202 1.00 0.00 H new ATOM 0 HG3 GLU A 100 16.189 -7.244 2.785 1.00 0.00 H new ATOM 536 N ASN A 101 12.379 -5.972 1.117 1.00 0.00 N ATOM 537 CA ASN A 101 11.667 -6.466 -0.052 1.00 0.00 C ATOM 538 C ASN A 101 11.017 -5.332 -0.798 1.00 0.00 C ATOM 539 O ASN A 101 10.517 -5.508 -1.915 1.00 0.00 O ATOM 540 CB ASN A 101 10.617 -7.505 0.337 1.00 0.00 C ATOM 541 CG ASN A 101 11.211 -8.775 0.907 1.00 0.00 C ATOM 542 OD1 ASN A 101 11.505 -9.717 0.179 1.00 0.00 O ATOM 543 ND2 ASN A 101 11.425 -8.802 2.196 1.00 0.00 N ATOM 0 H ASN A 101 11.791 -5.788 1.930 1.00 0.00 H new ATOM 0 HA ASN A 101 12.398 -6.945 -0.704 1.00 0.00 H new ATOM 0 HB2 ASN A 101 9.939 -7.069 1.071 1.00 0.00 H new ATOM 0 HB3 ASN A 101 10.020 -7.754 -0.540 1.00 0.00 H new ATOM 0 HD21 ASN A 101 11.849 -9.624 2.625 1.00 0.00 H new ATOM 0 HD22 ASN A 101 11.168 -8.001 2.772 1.00 0.00 H new ATOM 550 N GLY A 102 11.040 -4.162 -0.192 1.00 0.00 N ATOM 551 CA GLY A 102 10.406 -3.009 -0.776 1.00 0.00 C ATOM 552 C GLY A 102 8.906 -3.146 -0.713 1.00 0.00 C ATOM 553 O GLY A 102 8.202 -2.827 -1.666 1.00 0.00 O ATOM 0 H GLY A 102 11.493 -3.990 0.706 1.00 0.00 H new ATOM 0 HA2 GLY A 102 10.718 -2.108 -0.248 1.00 0.00 H new ATOM 0 HA3 GLY A 102 10.724 -2.897 -1.813 1.00 0.00 H new ATOM 557 N THR A 103 8.414 -3.627 0.394 1.00 0.00 N ATOM 558 CA THR A 103 7.014 -3.859 0.550 1.00 0.00 C ATOM 559 C THR A 103 6.503 -3.105 1.731 1.00 0.00 C ATOM 560 O THR A 103 7.271 -2.731 2.620 1.00 0.00 O ATOM 561 CB THR A 103 6.701 -5.356 0.741 1.00 0.00 C ATOM 562 OG1 THR A 103 7.404 -5.862 1.895 1.00 0.00 O ATOM 563 CG2 THR A 103 7.099 -6.164 -0.484 1.00 0.00 C ATOM 0 H THR A 103 8.976 -3.868 1.211 1.00 0.00 H new ATOM 0 HA THR A 103 6.523 -3.517 -0.361 1.00 0.00 H new ATOM 0 HB THR A 103 5.626 -5.457 0.888 1.00 0.00 H new ATOM 0 HG1 THR A 103 7.199 -6.813 2.012 1.00 0.00 H new ATOM 0 HG21 THR A 103 6.865 -7.216 -0.318 1.00 0.00 H new ATOM 0 HG22 THR A 103 6.548 -5.803 -1.353 1.00 0.00 H new ATOM 0 HG23 THR A 103 8.169 -6.053 -0.661 1.00 0.00 H new ATOM 571 N ALA A 104 5.250 -2.850 1.736 1.00 0.00 N ATOM 572 CA ALA A 104 4.632 -2.230 2.845 1.00 0.00 C ATOM 573 C ALA A 104 3.296 -2.866 3.109 1.00 0.00 C ATOM 574 O ALA A 104 2.569 -3.239 2.179 1.00 0.00 O ATOM 575 CB ALA A 104 4.489 -0.748 2.614 1.00 0.00 C ATOM 0 H ALA A 104 4.619 -3.067 0.965 1.00 0.00 H new ATOM 0 HA ALA A 104 5.262 -2.370 3.724 1.00 0.00 H new ATOM 0 HB1 ALA A 104 4.011 -0.289 3.480 1.00 0.00 H new ATOM 0 HB2 ALA A 104 5.474 -0.306 2.467 1.00 0.00 H new ATOM 0 HB3 ALA A 104 3.878 -0.575 1.728 1.00 0.00 H new ATOM 581 N ALA A 105 2.997 -3.038 4.350 1.00 0.00 N ATOM 582 CA ALA A 105 1.732 -3.543 4.751 1.00 0.00 C ATOM 583 C ALA A 105 0.837 -2.378 4.926 1.00 0.00 C ATOM 584 O ALA A 105 1.173 -1.441 5.651 1.00 0.00 O ATOM 585 CB ALA A 105 1.830 -4.330 6.027 1.00 0.00 C ATOM 0 H ALA A 105 3.631 -2.830 5.122 1.00 0.00 H new ATOM 0 HA ALA A 105 1.345 -4.226 3.995 1.00 0.00 H new ATOM 0 HB1 ALA A 105 0.843 -4.701 6.303 1.00 0.00 H new ATOM 0 HB2 ALA A 105 2.507 -5.172 5.884 1.00 0.00 H new ATOM 0 HB3 ALA A 105 2.212 -3.689 6.822 1.00 0.00 H new ATOM 591 N ILE A 106 -0.251 -2.392 4.259 1.00 0.00 N ATOM 592 CA ILE A 106 -1.135 -1.274 4.266 1.00 0.00 C ATOM 593 C ILE A 106 -2.519 -1.688 4.680 1.00 0.00 C ATOM 594 O ILE A 106 -2.886 -2.856 4.573 1.00 0.00 O ATOM 595 CB ILE A 106 -1.138 -0.552 2.877 1.00 0.00 C ATOM 596 CG1 ILE A 106 -1.425 -1.517 1.721 1.00 0.00 C ATOM 597 CG2 ILE A 106 0.154 0.199 2.631 1.00 0.00 C ATOM 598 CD1 ILE A 106 -2.881 -1.775 1.474 1.00 0.00 C ATOM 0 H ILE A 106 -0.563 -3.177 3.688 1.00 0.00 H new ATOM 0 HA ILE A 106 -0.773 -0.558 5.004 1.00 0.00 H new ATOM 0 HB ILE A 106 -1.951 0.173 2.913 1.00 0.00 H new ATOM 0 HG12 ILE A 106 -0.980 -1.116 0.810 1.00 0.00 H new ATOM 0 HG13 ILE A 106 -0.930 -2.466 1.926 1.00 0.00 H new ATOM 0 HG21 ILE A 106 0.112 0.686 1.657 1.00 0.00 H new ATOM 0 HG22 ILE A 106 0.291 0.952 3.407 1.00 0.00 H new ATOM 0 HG23 ILE A 106 0.990 -0.500 2.651 1.00 0.00 H new ATOM 0 HD11 ILE A 106 -2.991 -2.468 0.640 1.00 0.00 H new ATOM 0 HD12 ILE A 106 -3.330 -2.208 2.367 1.00 0.00 H new ATOM 0 HD13 ILE A 106 -3.381 -0.837 1.235 1.00 0.00 H new ATOM 610 N THR A 107 -3.255 -0.759 5.178 1.00 0.00 N ATOM 611 CA THR A 107 -4.611 -0.976 5.559 1.00 0.00 C ATOM 612 C THR A 107 -5.503 -0.024 4.801 1.00 0.00 C ATOM 613 O THR A 107 -5.346 1.194 4.894 1.00 0.00 O ATOM 614 CB THR A 107 -4.786 -0.792 7.074 1.00 0.00 C ATOM 615 OG1 THR A 107 -3.960 -1.748 7.733 1.00 0.00 O ATOM 616 CG2 THR A 107 -6.228 -0.997 7.504 1.00 0.00 C ATOM 0 H THR A 107 -2.928 0.194 5.336 1.00 0.00 H new ATOM 0 HA THR A 107 -4.891 -2.001 5.313 1.00 0.00 H new ATOM 0 HB THR A 107 -4.504 0.227 7.339 1.00 0.00 H new ATOM 0 HG1 THR A 107 -4.054 -1.648 8.703 1.00 0.00 H new ATOM 0 HG21 THR A 107 -6.309 -0.858 8.582 1.00 0.00 H new ATOM 0 HG22 THR A 107 -6.866 -0.274 6.996 1.00 0.00 H new ATOM 0 HG23 THR A 107 -6.545 -2.007 7.243 1.00 0.00 H new ATOM 624 N PHE A 108 -6.403 -0.585 4.043 1.00 0.00 N ATOM 625 CA PHE A 108 -7.339 0.160 3.254 1.00 0.00 C ATOM 626 C PHE A 108 -8.292 0.925 4.149 1.00 0.00 C ATOM 627 O PHE A 108 -8.939 0.346 5.039 1.00 0.00 O ATOM 628 CB PHE A 108 -8.084 -0.774 2.326 1.00 0.00 C ATOM 629 CG PHE A 108 -7.200 -1.422 1.296 1.00 0.00 C ATOM 630 CD1 PHE A 108 -6.860 -0.729 0.151 1.00 0.00 C ATOM 631 CD2 PHE A 108 -6.733 -2.722 1.454 1.00 0.00 C ATOM 632 CE1 PHE A 108 -6.077 -1.304 -0.818 1.00 0.00 C ATOM 633 CE2 PHE A 108 -5.940 -3.298 0.482 1.00 0.00 C ATOM 634 CZ PHE A 108 -5.615 -2.588 -0.654 1.00 0.00 C ATOM 0 H PHE A 108 -6.507 -1.596 3.956 1.00 0.00 H new ATOM 0 HA PHE A 108 -6.800 0.887 2.647 1.00 0.00 H new ATOM 0 HB2 PHE A 108 -8.570 -1.550 2.917 1.00 0.00 H new ATOM 0 HB3 PHE A 108 -8.873 -0.218 1.819 1.00 0.00 H new ATOM 0 HD1 PHE A 108 -7.216 0.282 0.016 1.00 0.00 H new ATOM 0 HD2 PHE A 108 -6.991 -3.283 2.340 1.00 0.00 H new ATOM 0 HE1 PHE A 108 -5.824 -0.748 -1.709 1.00 0.00 H new ATOM 0 HE2 PHE A 108 -5.574 -4.306 0.612 1.00 0.00 H new ATOM 0 HZ PHE A 108 -4.997 -3.041 -1.415 1.00 0.00 H new ATOM 644 N ALA A 109 -8.356 2.211 3.910 1.00 0.00 N ATOM 645 CA ALA A 109 -9.121 3.145 4.712 1.00 0.00 C ATOM 646 C ALA A 109 -10.598 2.828 4.694 1.00 0.00 C ATOM 647 O ALA A 109 -11.184 2.593 3.631 1.00 0.00 O ATOM 648 CB ALA A 109 -8.886 4.562 4.225 1.00 0.00 C ATOM 0 H ALA A 109 -7.866 2.653 3.132 1.00 0.00 H new ATOM 0 HA ALA A 109 -8.778 3.052 5.742 1.00 0.00 H new ATOM 0 HB1 ALA A 109 -9.465 5.257 4.834 1.00 0.00 H new ATOM 0 HB2 ALA A 109 -7.826 4.804 4.307 1.00 0.00 H new ATOM 0 HB3 ALA A 109 -9.198 4.645 3.184 1.00 0.00 H new ATOM 654 N GLY A 110 -11.183 2.756 5.863 1.00 0.00 N ATOM 655 CA GLY A 110 -12.594 2.510 5.981 1.00 0.00 C ATOM 656 C GLY A 110 -12.894 1.041 6.070 1.00 0.00 C ATOM 657 O GLY A 110 -13.587 0.584 6.991 1.00 0.00 O ATOM 0 H GLY A 110 -10.697 2.866 6.753 1.00 0.00 H new ATOM 0 HA2 GLY A 110 -12.979 3.015 6.867 1.00 0.00 H new ATOM 0 HA3 GLY A 110 -13.111 2.936 5.121 1.00 0.00 H new ATOM 661 N TYR A 111 -12.346 0.293 5.140 1.00 0.00 N ATOM 662 CA TYR A 111 -12.560 -1.133 5.082 1.00 0.00 C ATOM 663 C TYR A 111 -11.851 -1.813 6.237 1.00 0.00 C ATOM 664 O TYR A 111 -12.385 -2.716 6.860 1.00 0.00 O ATOM 665 CB TYR A 111 -12.059 -1.703 3.754 1.00 0.00 C ATOM 666 CG TYR A 111 -12.538 -0.939 2.549 1.00 0.00 C ATOM 667 CD1 TYR A 111 -13.828 -1.076 2.088 1.00 0.00 C ATOM 668 CD2 TYR A 111 -11.690 -0.075 1.874 1.00 0.00 C ATOM 669 CE1 TYR A 111 -14.265 -0.380 0.990 1.00 0.00 C ATOM 670 CE2 TYR A 111 -12.113 0.632 0.773 1.00 0.00 C ATOM 671 CZ TYR A 111 -13.406 0.474 0.332 1.00 0.00 C ATOM 672 OH TYR A 111 -13.849 1.183 -0.763 1.00 0.00 O ATOM 0 H TYR A 111 -11.740 0.656 4.404 1.00 0.00 H new ATOM 0 HA TYR A 111 -13.631 -1.323 5.157 1.00 0.00 H new ATOM 0 HB2 TYR A 111 -10.969 -1.709 3.760 1.00 0.00 H new ATOM 0 HB3 TYR A 111 -12.383 -2.740 3.668 1.00 0.00 H new ATOM 0 HD1 TYR A 111 -14.507 -1.742 2.599 1.00 0.00 H new ATOM 0 HD2 TYR A 111 -10.674 0.046 2.221 1.00 0.00 H new ATOM 0 HE1 TYR A 111 -15.280 -0.501 0.642 1.00 0.00 H new ATOM 0 HE2 TYR A 111 -11.439 1.303 0.261 1.00 0.00 H new ATOM 0 HH TYR A 111 -13.120 1.739 -1.109 1.00 0.00 H new ATOM 682 N GLY A 112 -10.643 -1.368 6.521 1.00 0.00 N ATOM 683 CA GLY A 112 -9.890 -1.938 7.612 1.00 0.00 C ATOM 684 C GLY A 112 -9.135 -3.168 7.182 1.00 0.00 C ATOM 685 O GLY A 112 -8.512 -3.855 8.004 1.00 0.00 O ATOM 0 H GLY A 112 -10.168 -0.620 6.015 1.00 0.00 H new ATOM 0 HA2 GLY A 112 -9.190 -1.197 7.998 1.00 0.00 H new ATOM 0 HA3 GLY A 112 -10.567 -2.192 8.428 1.00 0.00 H new ATOM 689 N ASN A 113 -9.187 -3.451 5.898 1.00 0.00 N ATOM 690 CA ASN A 113 -8.494 -4.595 5.341 1.00 0.00 C ATOM 691 C ASN A 113 -7.046 -4.286 5.218 1.00 0.00 C ATOM 692 O ASN A 113 -6.673 -3.142 4.985 1.00 0.00 O ATOM 693 CB ASN A 113 -9.008 -4.988 3.968 1.00 0.00 C ATOM 694 CG ASN A 113 -10.362 -5.647 3.938 1.00 0.00 C ATOM 695 OD1 ASN A 113 -11.265 -5.360 4.736 1.00 0.00 O ATOM 696 ND2 ASN A 113 -10.509 -6.537 3.013 1.00 0.00 N ATOM 0 H ASN A 113 -9.706 -2.900 5.215 1.00 0.00 H new ATOM 0 HA ASN A 113 -8.672 -5.428 6.021 1.00 0.00 H new ATOM 0 HB2 ASN A 113 -9.046 -4.094 3.346 1.00 0.00 H new ATOM 0 HB3 ASN A 113 -8.286 -5.664 3.510 1.00 0.00 H new ATOM 0 HD21 ASN A 113 -11.395 -7.034 2.919 1.00 0.00 H new ATOM 0 HD22 ASN A 113 -9.739 -6.743 2.376 1.00 0.00 H new ATOM 703 N ALA A 114 -6.238 -5.279 5.316 1.00 0.00 N ATOM 704 CA ALA A 114 -4.817 -5.079 5.293 1.00 0.00 C ATOM 705 C ALA A 114 -4.141 -6.148 4.484 1.00 0.00 C ATOM 706 O ALA A 114 -4.521 -7.327 4.547 1.00 0.00 O ATOM 707 CB ALA A 114 -4.263 -5.040 6.705 1.00 0.00 C ATOM 0 H ALA A 114 -6.531 -6.251 5.414 1.00 0.00 H new ATOM 0 HA ALA A 114 -4.614 -4.119 4.819 1.00 0.00 H new ATOM 0 HB1 ALA A 114 -3.184 -4.888 6.669 1.00 0.00 H new ATOM 0 HB2 ALA A 114 -4.727 -4.221 7.255 1.00 0.00 H new ATOM 0 HB3 ALA A 114 -4.479 -5.983 7.207 1.00 0.00 H new ATOM 713 N GLU A 115 -3.169 -5.743 3.708 1.00 0.00 N ATOM 714 CA GLU A 115 -2.415 -6.646 2.891 1.00 0.00 C ATOM 715 C GLU A 115 -1.024 -6.087 2.684 1.00 0.00 C ATOM 716 O GLU A 115 -0.788 -4.891 2.932 1.00 0.00 O ATOM 717 CB GLU A 115 -3.131 -6.907 1.551 1.00 0.00 C ATOM 718 CG GLU A 115 -3.334 -5.709 0.658 1.00 0.00 C ATOM 719 CD GLU A 115 -4.045 -6.128 -0.622 1.00 0.00 C ATOM 720 OE1 GLU A 115 -5.261 -6.440 -0.581 1.00 0.00 O ATOM 721 OE2 GLU A 115 -3.380 -6.229 -1.673 1.00 0.00 O ATOM 0 H GLU A 115 -2.879 -4.768 3.628 1.00 0.00 H new ATOM 0 HA GLU A 115 -2.332 -7.608 3.396 1.00 0.00 H new ATOM 0 HB2 GLU A 115 -2.561 -7.653 0.998 1.00 0.00 H new ATOM 0 HB3 GLU A 115 -4.106 -7.344 1.764 1.00 0.00 H new ATOM 0 HG2 GLU A 115 -3.921 -4.952 1.179 1.00 0.00 H new ATOM 0 HG3 GLU A 115 -2.372 -5.257 0.418 1.00 0.00 H new ATOM 728 N VAL A 116 -0.112 -6.923 2.268 1.00 0.00 N ATOM 729 CA VAL A 116 1.243 -6.511 2.030 1.00 0.00 C ATOM 730 C VAL A 116 1.415 -6.287 0.547 1.00 0.00 C ATOM 731 O VAL A 116 1.203 -7.190 -0.260 1.00 0.00 O ATOM 732 CB VAL A 116 2.273 -7.561 2.533 1.00 0.00 C ATOM 733 CG1 VAL A 116 3.699 -7.070 2.312 1.00 0.00 C ATOM 734 CG2 VAL A 116 2.040 -7.884 4.007 1.00 0.00 C ATOM 0 H VAL A 116 -0.289 -7.911 2.084 1.00 0.00 H new ATOM 0 HA VAL A 116 1.431 -5.593 2.586 1.00 0.00 H new ATOM 0 HB VAL A 116 2.133 -8.475 1.955 1.00 0.00 H new ATOM 0 HG11 VAL A 116 4.402 -7.821 2.672 1.00 0.00 H new ATOM 0 HG12 VAL A 116 3.864 -6.898 1.248 1.00 0.00 H new ATOM 0 HG13 VAL A 116 3.852 -6.139 2.858 1.00 0.00 H new ATOM 0 HG21 VAL A 116 2.772 -8.621 4.338 1.00 0.00 H new ATOM 0 HG22 VAL A 116 2.146 -6.975 4.600 1.00 0.00 H new ATOM 0 HG23 VAL A 116 1.035 -8.287 4.137 1.00 0.00 H new ATOM 744 N THR A 117 1.759 -5.106 0.188 1.00 0.00 N ATOM 745 CA THR A 117 1.887 -4.745 -1.180 1.00 0.00 C ATOM 746 C THR A 117 3.209 -4.001 -1.374 1.00 0.00 C ATOM 747 O THR A 117 3.667 -3.289 -0.473 1.00 0.00 O ATOM 748 CB THR A 117 0.657 -3.909 -1.655 1.00 0.00 C ATOM 749 OG1 THR A 117 0.688 -3.693 -3.068 1.00 0.00 O ATOM 750 CG2 THR A 117 0.592 -2.580 -0.946 1.00 0.00 C ATOM 0 H THR A 117 1.963 -4.351 0.842 1.00 0.00 H new ATOM 0 HA THR A 117 1.903 -5.641 -1.801 1.00 0.00 H new ATOM 0 HB THR A 117 -0.233 -4.487 -1.407 1.00 0.00 H new ATOM 0 HG1 THR A 117 -0.095 -3.168 -3.336 1.00 0.00 H new ATOM 0 HG21 THR A 117 -0.275 -2.022 -1.299 1.00 0.00 H new ATOM 0 HG22 THR A 117 0.506 -2.744 0.128 1.00 0.00 H new ATOM 0 HG23 THR A 117 1.499 -2.012 -1.154 1.00 0.00 H new ATOM 758 N PRO A 118 3.900 -4.245 -2.480 1.00 0.00 N ATOM 759 CA PRO A 118 5.152 -3.590 -2.764 1.00 0.00 C ATOM 760 C PRO A 118 4.975 -2.082 -2.899 1.00 0.00 C ATOM 761 O PRO A 118 3.921 -1.604 -3.331 1.00 0.00 O ATOM 762 CB PRO A 118 5.588 -4.194 -4.095 1.00 0.00 C ATOM 763 CG PRO A 118 4.351 -4.721 -4.698 1.00 0.00 C ATOM 764 CD PRO A 118 3.489 -5.142 -3.560 1.00 0.00 C ATOM 0 HA PRO A 118 5.881 -3.735 -1.967 1.00 0.00 H new ATOM 0 HB2 PRO A 118 6.051 -3.444 -4.736 1.00 0.00 H new ATOM 0 HB3 PRO A 118 6.323 -4.985 -3.948 1.00 0.00 H new ATOM 0 HG2 PRO A 118 3.856 -3.960 -5.302 1.00 0.00 H new ATOM 0 HG3 PRO A 118 4.566 -5.562 -5.357 1.00 0.00 H new ATOM 0 HD2 PRO A 118 2.430 -5.031 -3.794 1.00 0.00 H new ATOM 0 HD3 PRO A 118 3.650 -6.188 -3.298 1.00 0.00 H new ATOM 772 N LEU A 119 6.003 -1.344 -2.529 1.00 0.00 N ATOM 773 CA LEU A 119 6.028 0.128 -2.612 1.00 0.00 C ATOM 774 C LEU A 119 5.716 0.606 -4.029 1.00 0.00 C ATOM 775 O LEU A 119 5.223 1.713 -4.226 1.00 0.00 O ATOM 776 CB LEU A 119 7.394 0.683 -2.187 1.00 0.00 C ATOM 777 CG LEU A 119 7.932 0.226 -0.830 1.00 0.00 C ATOM 778 CD1 LEU A 119 9.249 0.909 -0.521 1.00 0.00 C ATOM 779 CD2 LEU A 119 6.921 0.469 0.274 1.00 0.00 C ATOM 0 H LEU A 119 6.864 -1.743 -2.155 1.00 0.00 H new ATOM 0 HA LEU A 119 5.262 0.499 -1.931 1.00 0.00 H new ATOM 0 HB2 LEU A 119 8.123 0.412 -2.950 1.00 0.00 H new ATOM 0 HB3 LEU A 119 7.331 1.771 -2.179 1.00 0.00 H new ATOM 0 HG LEU A 119 8.108 -0.848 -0.883 1.00 0.00 H new ATOM 0 HD11 LEU A 119 9.616 0.571 0.448 1.00 0.00 H new ATOM 0 HD12 LEU A 119 9.978 0.659 -1.292 1.00 0.00 H new ATOM 0 HD13 LEU A 119 9.102 1.989 -0.497 1.00 0.00 H new ATOM 0 HD21 LEU A 119 7.334 0.134 1.225 1.00 0.00 H new ATOM 0 HD22 LEU A 119 6.694 1.534 0.332 1.00 0.00 H new ATOM 0 HD23 LEU A 119 6.007 -0.085 0.059 1.00 0.00 H new ATOM 791 N LEU A 120 6.013 -0.241 -5.004 1.00 0.00 N ATOM 792 CA LEU A 120 5.757 0.043 -6.412 1.00 0.00 C ATOM 793 C LEU A 120 4.254 0.107 -6.693 1.00 0.00 C ATOM 794 O LEU A 120 3.812 0.744 -7.649 1.00 0.00 O ATOM 795 CB LEU A 120 6.447 -1.018 -7.296 1.00 0.00 C ATOM 796 CG LEU A 120 5.825 -2.421 -7.350 1.00 0.00 C ATOM 797 CD1 LEU A 120 4.829 -2.522 -8.489 1.00 0.00 C ATOM 798 CD2 LEU A 120 6.894 -3.477 -7.470 1.00 0.00 C ATOM 0 H LEU A 120 6.442 -1.152 -4.841 1.00 0.00 H new ATOM 0 HA LEU A 120 6.175 1.020 -6.655 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.488 -0.630 -8.314 1.00 0.00 H new ATOM 0 HB3 LEU A 120 7.476 -1.121 -6.953 1.00 0.00 H new ATOM 0 HG LEU A 120 5.289 -2.593 -6.417 1.00 0.00 H new ATOM 0 HD11 LEU A 120 4.400 -3.524 -8.509 1.00 0.00 H new ATOM 0 HD12 LEU A 120 4.035 -1.790 -8.344 1.00 0.00 H new ATOM 0 HD13 LEU A 120 5.336 -2.325 -9.434 1.00 0.00 H new ATOM 0 HD21 LEU A 120 6.430 -4.462 -7.506 1.00 0.00 H new ATOM 0 HD22 LEU A 120 7.468 -3.312 -8.382 1.00 0.00 H new ATOM 0 HD23 LEU A 120 7.559 -3.421 -6.608 1.00 0.00 H new ATOM 810 N ASN A 121 3.476 -0.552 -5.856 1.00 0.00 N ATOM 811 CA ASN A 121 2.034 -0.574 -6.025 1.00 0.00 C ATOM 812 C ASN A 121 1.407 0.561 -5.290 1.00 0.00 C ATOM 813 O ASN A 121 0.240 0.936 -5.554 1.00 0.00 O ATOM 814 CB ASN A 121 1.424 -1.900 -5.568 1.00 0.00 C ATOM 815 CG ASN A 121 1.552 -3.005 -6.586 1.00 0.00 C ATOM 816 OD1 ASN A 121 1.557 -4.211 -6.123 1.00 0.00 O flip ATOM 817 ND2 ASN A 121 1.594 -2.767 -7.790 1.00 0.00 N flip ATOM 0 H ASN A 121 3.817 -1.079 -5.052 1.00 0.00 H new ATOM 0 HA ASN A 121 1.830 -0.468 -7.091 1.00 0.00 H new ATOM 0 HB2 ASN A 121 1.907 -2.213 -4.642 1.00 0.00 H new ATOM 0 HB3 ASN A 121 0.369 -1.746 -5.341 1.00 0.00 H new ATOM 0 HD21 ASN A 121 1.588 -1.802 -8.120 1.00 0.00 H new ATOM 0 HD22 ASN A 121 1.634 -3.535 -8.460 1.00 0.00 H new ATOM 824 N LEU A 122 2.158 1.117 -4.369 1.00 0.00 N ATOM 825 CA LEU A 122 1.689 2.227 -3.607 1.00 0.00 C ATOM 826 C LEU A 122 1.883 3.485 -4.394 1.00 0.00 C ATOM 827 O LEU A 122 2.981 3.791 -4.860 1.00 0.00 O ATOM 828 CB LEU A 122 2.433 2.330 -2.286 1.00 0.00 C ATOM 829 CG LEU A 122 2.322 1.137 -1.362 1.00 0.00 C ATOM 830 CD1 LEU A 122 3.078 1.387 -0.085 1.00 0.00 C ATOM 831 CD2 LEU A 122 0.880 0.830 -1.062 1.00 0.00 C ATOM 0 H LEU A 122 3.102 0.809 -4.135 1.00 0.00 H new ATOM 0 HA LEU A 122 0.630 2.082 -3.394 1.00 0.00 H new ATOM 0 HB2 LEU A 122 3.488 2.501 -2.499 1.00 0.00 H new ATOM 0 HB3 LEU A 122 2.069 3.210 -1.755 1.00 0.00 H new ATOM 0 HG LEU A 122 2.761 0.275 -1.864 1.00 0.00 H new ATOM 0 HD11 LEU A 122 2.987 0.519 0.568 1.00 0.00 H new ATOM 0 HD12 LEU A 122 4.130 1.561 -0.313 1.00 0.00 H new ATOM 0 HD13 LEU A 122 2.666 2.262 0.417 1.00 0.00 H new ATOM 0 HD21 LEU A 122 0.822 -0.031 -0.396 1.00 0.00 H new ATOM 0 HD22 LEU A 122 0.417 1.692 -0.582 1.00 0.00 H new ATOM 0 HD23 LEU A 122 0.355 0.606 -1.991 1.00 0.00 H new ATOM 843 N LYS A 123 0.821 4.185 -4.547 1.00 0.00 N ATOM 844 CA LYS A 123 0.787 5.421 -5.258 1.00 0.00 C ATOM 845 C LYS A 123 0.429 6.517 -4.298 1.00 0.00 C ATOM 846 O LYS A 123 -0.204 6.240 -3.279 1.00 0.00 O ATOM 847 CB LYS A 123 -0.245 5.309 -6.364 1.00 0.00 C ATOM 848 CG LYS A 123 0.080 4.183 -7.316 1.00 0.00 C ATOM 849 CD LYS A 123 -0.985 3.989 -8.355 1.00 0.00 C ATOM 850 CE LYS A 123 -2.144 3.220 -7.785 1.00 0.00 C ATOM 851 NZ LYS A 123 -1.760 1.824 -7.472 1.00 0.00 N ATOM 0 H LYS A 123 -0.085 3.908 -4.169 1.00 0.00 H new ATOM 0 HA LYS A 123 1.757 5.648 -5.701 1.00 0.00 H new ATOM 0 HB2 LYS A 123 -1.230 5.144 -5.928 1.00 0.00 H new ATOM 0 HB3 LYS A 123 -0.293 6.249 -6.914 1.00 0.00 H new ATOM 0 HG2 LYS A 123 1.031 4.389 -7.808 1.00 0.00 H new ATOM 0 HG3 LYS A 123 0.207 3.259 -6.752 1.00 0.00 H new ATOM 0 HD2 LYS A 123 -1.328 4.958 -8.718 1.00 0.00 H new ATOM 0 HD3 LYS A 123 -0.573 3.455 -9.211 1.00 0.00 H new ATOM 0 HE2 LYS A 123 -2.501 3.713 -6.881 1.00 0.00 H new ATOM 0 HE3 LYS A 123 -2.970 3.222 -8.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 123 -2.617 1.245 -7.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 123 -1.183 1.440 -8.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 123 -1.210 1.805 -6.590 1.00 0.00 H new ATOM 865 N PRO A 124 0.824 7.751 -4.555 1.00 0.00 N ATOM 866 CA PRO A 124 0.436 8.854 -3.711 1.00 0.00 C ATOM 867 C PRO A 124 -1.021 9.197 -3.923 1.00 0.00 C ATOM 868 O PRO A 124 -1.553 9.058 -5.041 1.00 0.00 O ATOM 869 CB PRO A 124 1.342 9.992 -4.151 1.00 0.00 C ATOM 870 CG PRO A 124 1.651 9.686 -5.573 1.00 0.00 C ATOM 871 CD PRO A 124 1.686 8.184 -5.675 1.00 0.00 C ATOM 0 HA PRO A 124 0.539 8.633 -2.649 1.00 0.00 H new ATOM 0 HB2 PRO A 124 0.846 10.957 -4.050 1.00 0.00 H new ATOM 0 HB3 PRO A 124 2.248 10.035 -3.547 1.00 0.00 H new ATOM 0 HG2 PRO A 124 0.894 10.105 -6.236 1.00 0.00 H new ATOM 0 HG3 PRO A 124 2.607 10.120 -5.867 1.00 0.00 H new ATOM 0 HD2 PRO A 124 1.304 7.836 -6.635 1.00 0.00 H new ATOM 0 HD3 PRO A 124 2.700 7.797 -5.576 1.00 0.00 H new ATOM 879 N VAL A 125 -1.665 9.603 -2.870 1.00 0.00 N ATOM 880 CA VAL A 125 -3.053 9.939 -2.920 1.00 0.00 C ATOM 881 C VAL A 125 -3.199 11.301 -3.545 1.00 0.00 C ATOM 882 O VAL A 125 -2.825 12.303 -2.932 1.00 0.00 O ATOM 883 CB VAL A 125 -3.696 9.970 -1.504 1.00 0.00 C ATOM 884 CG1 VAL A 125 -5.187 10.263 -1.578 1.00 0.00 C ATOM 885 CG2 VAL A 125 -3.453 8.677 -0.755 1.00 0.00 C ATOM 0 H VAL A 125 -1.239 9.710 -1.949 1.00 0.00 H new ATOM 0 HA VAL A 125 -3.563 9.176 -3.507 1.00 0.00 H new ATOM 0 HB VAL A 125 -3.214 10.778 -0.953 1.00 0.00 H new ATOM 0 HG11 VAL A 125 -5.605 10.278 -0.572 1.00 0.00 H new ATOM 0 HG12 VAL A 125 -5.344 11.233 -2.050 1.00 0.00 H new ATOM 0 HG13 VAL A 125 -5.681 9.489 -2.165 1.00 0.00 H new ATOM 0 HG21 VAL A 125 -3.916 8.735 0.230 1.00 0.00 H new ATOM 0 HG22 VAL A 125 -3.887 7.847 -1.312 1.00 0.00 H new ATOM 0 HG23 VAL A 125 -2.381 8.518 -0.643 1.00 0.00 H new ATOM 895 N GLU A 126 -3.648 11.336 -4.780 1.00 0.00 N ATOM 896 CA GLU A 126 -3.939 12.598 -5.430 1.00 0.00 C ATOM 897 C GLU A 126 -5.134 13.260 -4.743 1.00 0.00 C ATOM 898 O GLU A 126 -6.298 12.917 -4.997 1.00 0.00 O ATOM 899 CB GLU A 126 -4.191 12.435 -6.936 1.00 0.00 C ATOM 900 CG GLU A 126 -3.011 11.858 -7.700 1.00 0.00 C ATOM 901 CD GLU A 126 -3.254 11.759 -9.191 1.00 0.00 C ATOM 902 OE1 GLU A 126 -4.143 11.004 -9.617 1.00 0.00 O ATOM 903 OE2 GLU A 126 -2.520 12.403 -9.971 1.00 0.00 O ATOM 0 H GLU A 126 -3.820 10.510 -5.354 1.00 0.00 H new ATOM 0 HA GLU A 126 -3.062 13.238 -5.332 1.00 0.00 H new ATOM 0 HB2 GLU A 126 -5.056 11.788 -7.081 1.00 0.00 H new ATOM 0 HB3 GLU A 126 -4.445 13.407 -7.359 1.00 0.00 H new ATOM 0 HG2 GLU A 126 -2.133 12.479 -7.522 1.00 0.00 H new ATOM 0 HG3 GLU A 126 -2.784 10.866 -7.309 1.00 0.00 H new ATOM 910 N GLU A 127 -4.826 14.121 -3.805 1.00 0.00 N ATOM 911 CA GLU A 127 -5.813 14.856 -3.042 1.00 0.00 C ATOM 912 C GLU A 127 -5.827 16.308 -3.485 1.00 0.00 C ATOM 913 O GLU A 127 -6.690 17.105 -3.099 1.00 0.00 O ATOM 914 CB GLU A 127 -5.528 14.729 -1.534 1.00 0.00 C ATOM 915 CG GLU A 127 -4.125 15.186 -1.129 1.00 0.00 C ATOM 916 CD GLU A 127 -3.848 15.036 0.347 1.00 0.00 C ATOM 917 OE1 GLU A 127 -4.143 15.972 1.123 1.00 0.00 O ATOM 918 OE2 GLU A 127 -3.314 13.983 0.765 1.00 0.00 O ATOM 0 H GLU A 127 -3.864 14.337 -3.543 1.00 0.00 H new ATOM 0 HA GLU A 127 -6.801 14.434 -3.227 1.00 0.00 H new ATOM 0 HB2 GLU A 127 -6.264 15.316 -0.984 1.00 0.00 H new ATOM 0 HB3 GLU A 127 -5.662 13.689 -1.235 1.00 0.00 H new ATOM 0 HG2 GLU A 127 -3.388 14.611 -1.690 1.00 0.00 H new ATOM 0 HG3 GLU A 127 -3.996 16.231 -1.411 1.00 0.00 H new ATOM 925 N GLY A 128 -4.901 16.605 -4.315 1.00 0.00 N ATOM 926 CA GLY A 128 -4.726 17.915 -4.842 1.00 0.00 C ATOM 927 C GLY A 128 -4.773 17.862 -6.329 1.00 0.00 C ATOM 928 O GLY A 128 -4.423 16.802 -6.895 1.00 0.00 O ATOM 929 OXT GLY A 128 -5.174 18.847 -6.961 1.00 0.00 O ATOM 0 H GLY A 128 -4.221 15.928 -4.661 1.00 0.00 H new ATOM 0 HA2 GLY A 128 -5.506 18.577 -4.466 1.00 0.00 H new ATOM 0 HA3 GLY A 128 -3.772 18.327 -4.512 1.00 0.00 H new TER 933 GLY A 128 HETATM 934 C1 DA2 A1129 -9.764 -2.042 -0.887 1.00 0.00 C HETATM 935 C2 DA2 A1129 -10.109 -3.675 0.976 1.00 0.00 C HETATM 936 N DA2 A1129 -14.272 -6.085 4.459 1.00 0.00 N HETATM 937 CA DA2 A1129 -14.704 -6.252 3.082 1.00 0.00 C HETATM 938 CB DA2 A1129 -14.236 -5.072 2.238 1.00 0.00 C HETATM 939 CG DA2 A1129 -14.581 -5.179 0.764 1.00 0.00 C HETATM 940 CD DA2 A1129 -14.108 -3.964 0.021 1.00 0.00 C HETATM 941 NE DA2 A1129 -12.683 -3.761 0.236 1.00 0.00 N HETATM 942 CZ DA2 A1129 -11.908 -2.980 -0.455 1.00 0.00 C HETATM 943 NH2 DA2 A1129 -12.372 -2.276 -1.456 1.00 0.00 N HETATM 944 NH1 DA2 A1129 -10.645 -2.900 -0.138 1.00 0.00 N HETATM 945 C DA2 A1129 -14.111 -7.531 2.569 1.00 0.00 C HETATM 946 O DA2 A1129 -14.854 -8.449 2.169 1.00 0.00 O HETATM 947 OXT DA2 A1129 -12.898 -7.660 2.634 1.00 0.00 O HETATM 0 HNH2 DA2 A1129 -12.207 -2.776 -2.329 1.00 0.00 H new HETATM 0 HCG2 DA2 A1129 -14.121 -6.072 0.341 1.00 0.00 H new HETATM 0 HCG1 DA2 A1129 -15.659 -5.288 0.644 1.00 0.00 H new HETATM 0 HCD2 DA2 A1129 -14.309 -4.080 -1.044 1.00 0.00 H new HETATM 0 HCD1 DA2 A1129 -14.661 -3.087 0.356 1.00 0.00 H new HETATM 0 HCB2 DA2 A1129 -14.677 -4.158 2.636 1.00 0.00 H new HETATM 0 HCB1 DA2 A1129 -13.155 -4.975 2.339 1.00 0.00 H new HETATM 0 HC23 DA2 A1129 -9.327 -4.342 0.613 1.00 0.00 H new HETATM 0 HC22 DA2 A1129 -9.691 -2.999 1.722 1.00 0.00 H new HETATM 0 HC21 DA2 A1129 -10.908 -4.264 1.427 1.00 0.00 H new HETATM 0 HC13 DA2 A1129 -9.331 -1.295 -0.222 1.00 0.00 H new HETATM 0 HC12 DA2 A1129 -8.967 -2.638 -1.331 1.00 0.00 H new HETATM 0 HC11 DA2 A1129 -10.326 -1.543 -1.676 1.00 0.00 H new HETATM 0 HNE DA2 A1129 -12.252 -4.281 1.001 1.00 0.00 H new HETATM 0 HN2 DA2 A1129 -14.506 -6.792 5.156 1.00 0.00 H new HETATM 0 HN1 DA2 A1129 -13.735 -5.261 4.729 1.00 0.00 H new HETATM 0 HCA DA2 A1129 -15.792 -6.292 3.025 1.00 0.00 H new