USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=19 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 Set 1.1: A 117 THR OG1 : rot 180:sc= -0.592 USER MOD Set 1.2: A 121 ASN :FLIP amide:sc= -1.51! C(o=-2.7!,f=-2.1!) USER MOD Set 2.1: A 113 ASN : amide:sc= 1.12 K(o=2.1,f=-3.6!) USER MOD Set 2.2: A1129 DA2 OXT : rot 178:sc= 0.944 USER MOD Set 3.1: A 80 MET CE :methyl 154:sc= -0.267 (180deg=-1.08) USER MOD Set 3.2: A 89 CYS SG : rot 31:sc= 0.128 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 70 THR OG1 : rot -25:sc= 0.0504 USER MOD Single : A 71 HIS : no HD1:sc= -0.256 X(o=-0.26,f=0) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ -153:sc= 2.38 (180deg=-0.172) USER MOD Single : A 78 LYS NZ :NH3+ -179:sc= 1.21 (180deg=1.21) USER MOD Single : A 79 CYS SG : rot -17:sc= -0.762 USER MOD Single : A 84 SER OG : rot 79:sc= 1.25 USER MOD Single : A 88 GLN : amide:sc= -0.103 X(o=-0.1,f=-0.1) USER MOD Single : A 90 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 ASN : amide:sc= 1.16 K(o=1.2,f=-0.095) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 107 THR OG1 : rot 180:sc= -0.742 USER MOD Single : A 111 TYR OH : rot -128:sc= 0.637 USER MOD Single : A 123 LYS NZ :NH3+ 170:sc= -0.0188 (180deg=-0.16) USER MOD Single : A1129 DA2 NH2 :NH3+ -95:sc= -0.434 (180deg=-4.23!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 65 16.980 -6.571 -0.508 1.00 0.00 N ATOM 2 CA ALA A 65 17.090 -7.607 -1.518 1.00 0.00 C ATOM 3 C ALA A 65 17.411 -6.946 -2.823 1.00 0.00 C ATOM 4 O ALA A 65 17.487 -5.715 -2.876 1.00 0.00 O ATOM 5 CB ALA A 65 15.791 -8.400 -1.620 1.00 0.00 C ATOM 0 HA ALA A 65 17.879 -8.310 -1.250 1.00 0.00 H new ATOM 0 HB1 ALA A 65 15.895 -9.172 -2.383 1.00 0.00 H new ATOM 0 HB2 ALA A 65 15.573 -8.866 -0.659 1.00 0.00 H new ATOM 0 HB3 ALA A 65 14.976 -7.729 -1.891 1.00 0.00 H new ATOM 13 N SER A 66 17.612 -7.721 -3.867 1.00 0.00 N ATOM 14 CA SER A 66 17.910 -7.157 -5.158 1.00 0.00 C ATOM 15 C SER A 66 16.606 -6.659 -5.803 1.00 0.00 C ATOM 16 O SER A 66 15.901 -7.403 -6.486 1.00 0.00 O ATOM 17 CB SER A 66 18.636 -8.185 -6.051 1.00 0.00 C ATOM 18 OG SER A 66 19.133 -7.593 -7.240 1.00 0.00 O ATOM 0 H SER A 66 17.574 -8.740 -3.844 1.00 0.00 H new ATOM 0 HA SER A 66 18.585 -6.309 -5.041 1.00 0.00 H new ATOM 0 HB2 SER A 66 19.461 -8.631 -5.495 1.00 0.00 H new ATOM 0 HB3 SER A 66 17.950 -8.993 -6.307 1.00 0.00 H new ATOM 0 HG SER A 66 19.587 -8.274 -7.779 1.00 0.00 H new ATOM 24 N THR A 67 16.255 -5.444 -5.478 1.00 0.00 N ATOM 25 CA THR A 67 15.082 -4.790 -5.974 1.00 0.00 C ATOM 26 C THR A 67 15.255 -3.312 -5.668 1.00 0.00 C ATOM 27 O THR A 67 15.818 -2.961 -4.627 1.00 0.00 O ATOM 28 CB THR A 67 13.762 -5.365 -5.318 1.00 0.00 C ATOM 29 OG1 THR A 67 12.590 -4.718 -5.856 1.00 0.00 O ATOM 30 CG2 THR A 67 13.766 -5.227 -3.792 1.00 0.00 C ATOM 0 H THR A 67 16.799 -4.865 -4.838 1.00 0.00 H new ATOM 0 HA THR A 67 14.972 -4.960 -7.045 1.00 0.00 H new ATOM 0 HB THR A 67 13.733 -6.427 -5.563 1.00 0.00 H new ATOM 0 HG1 THR A 67 11.788 -5.092 -5.436 1.00 0.00 H new ATOM 0 HG21 THR A 67 12.840 -5.635 -3.387 1.00 0.00 H new ATOM 0 HG22 THR A 67 14.614 -5.773 -3.379 1.00 0.00 H new ATOM 0 HG23 THR A 67 13.847 -4.174 -3.522 1.00 0.00 H new ATOM 38 N GLN A 68 14.843 -2.462 -6.558 1.00 0.00 N ATOM 39 CA GLN A 68 15.034 -1.058 -6.372 1.00 0.00 C ATOM 40 C GLN A 68 13.693 -0.336 -6.294 1.00 0.00 C ATOM 41 O GLN A 68 12.925 -0.337 -7.264 1.00 0.00 O ATOM 42 CB GLN A 68 15.890 -0.493 -7.498 1.00 0.00 C ATOM 43 CG GLN A 68 16.275 0.946 -7.277 1.00 0.00 C ATOM 44 CD GLN A 68 17.204 1.484 -8.327 1.00 0.00 C ATOM 45 OE1 GLN A 68 17.173 1.081 -9.492 1.00 0.00 O ATOM 46 NE2 GLN A 68 18.053 2.376 -7.925 1.00 0.00 N ATOM 0 H GLN A 68 14.370 -2.719 -7.424 1.00 0.00 H new ATOM 0 HA GLN A 68 15.554 -0.899 -5.428 1.00 0.00 H new ATOM 0 HB2 GLN A 68 16.794 -1.094 -7.597 1.00 0.00 H new ATOM 0 HB3 GLN A 68 15.346 -0.578 -8.439 1.00 0.00 H new ATOM 0 HG2 GLN A 68 15.372 1.556 -7.254 1.00 0.00 H new ATOM 0 HG3 GLN A 68 16.749 1.041 -6.300 1.00 0.00 H new ATOM 0 HE21 GLN A 68 18.047 2.684 -6.953 1.00 0.00 H new ATOM 0 HE22 GLN A 68 18.727 2.770 -8.581 1.00 0.00 H new ATOM 55 N PRO A 69 13.373 0.246 -5.126 1.00 0.00 N ATOM 56 CA PRO A 69 12.146 1.026 -4.931 1.00 0.00 C ATOM 57 C PRO A 69 12.052 2.217 -5.889 1.00 0.00 C ATOM 58 O PRO A 69 13.070 2.801 -6.282 1.00 0.00 O ATOM 59 CB PRO A 69 12.256 1.523 -3.494 1.00 0.00 C ATOM 60 CG PRO A 69 13.151 0.547 -2.837 1.00 0.00 C ATOM 61 CD PRO A 69 14.154 0.158 -3.880 1.00 0.00 C ATOM 0 HA PRO A 69 11.257 0.426 -5.124 1.00 0.00 H new ATOM 0 HB2 PRO A 69 12.668 2.531 -3.452 1.00 0.00 H new ATOM 0 HB3 PRO A 69 11.280 1.557 -3.009 1.00 0.00 H new ATOM 0 HG2 PRO A 69 13.640 0.986 -1.967 1.00 0.00 H new ATOM 0 HG3 PRO A 69 12.594 -0.321 -2.485 1.00 0.00 H new ATOM 0 HD2 PRO A 69 15.010 0.832 -3.890 1.00 0.00 H new ATOM 0 HD3 PRO A 69 14.542 -0.847 -3.715 1.00 0.00 H new ATOM 69 N THR A 70 10.850 2.562 -6.258 1.00 0.00 N ATOM 70 CA THR A 70 10.616 3.645 -7.182 1.00 0.00 C ATOM 71 C THR A 70 9.975 4.845 -6.462 1.00 0.00 C ATOM 72 O THR A 70 9.940 5.970 -6.991 1.00 0.00 O ATOM 73 CB THR A 70 9.703 3.170 -8.366 1.00 0.00 C ATOM 74 OG1 THR A 70 9.637 4.168 -9.391 1.00 0.00 O ATOM 75 CG2 THR A 70 8.282 2.862 -7.885 1.00 0.00 C ATOM 0 H THR A 70 10.002 2.102 -5.928 1.00 0.00 H new ATOM 0 HA THR A 70 11.577 3.960 -7.588 1.00 0.00 H new ATOM 0 HB THR A 70 10.149 2.261 -8.768 1.00 0.00 H new ATOM 0 HG1 THR A 70 9.819 5.049 -9.002 1.00 0.00 H new ATOM 0 HG21 THR A 70 7.675 2.536 -8.729 1.00 0.00 H new ATOM 0 HG22 THR A 70 8.315 2.072 -7.135 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.843 3.759 -7.448 1.00 0.00 H new ATOM 83 N HIS A 71 9.466 4.613 -5.270 1.00 0.00 N ATOM 84 CA HIS A 71 8.794 5.650 -4.535 1.00 0.00 C ATOM 85 C HIS A 71 9.156 5.505 -3.064 1.00 0.00 C ATOM 86 O HIS A 71 9.289 4.379 -2.562 1.00 0.00 O ATOM 87 CB HIS A 71 7.274 5.516 -4.750 1.00 0.00 C ATOM 88 CG HIS A 71 6.452 6.741 -4.424 1.00 0.00 C ATOM 89 ND1 HIS A 71 5.507 7.275 -5.274 1.00 0.00 N ATOM 90 CD2 HIS A 71 6.401 7.489 -3.305 1.00 0.00 C ATOM 91 CE1 HIS A 71 4.922 8.301 -4.657 1.00 0.00 C ATOM 92 NE2 HIS A 71 5.432 8.478 -3.450 1.00 0.00 N ATOM 0 H HIS A 71 9.508 3.712 -4.794 1.00 0.00 H new ATOM 0 HA HIS A 71 9.101 6.637 -4.880 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.096 5.249 -5.792 1.00 0.00 H new ATOM 0 HB3 HIS A 71 6.912 4.687 -4.142 1.00 0.00 H new ATOM 0 HD2 HIS A 71 7.017 7.344 -2.430 1.00 0.00 H new ATOM 0 HE1 HIS A 71 4.137 8.907 -5.085 1.00 0.00 H new ATOM 0 HE2 HIS A 71 5.170 9.190 -2.768 1.00 0.00 H new ATOM 100 N SER A 72 9.341 6.610 -2.397 1.00 0.00 N ATOM 101 CA SER A 72 9.688 6.626 -1.005 1.00 0.00 C ATOM 102 C SER A 72 8.424 6.740 -0.140 1.00 0.00 C ATOM 103 O SER A 72 7.651 7.708 -0.265 1.00 0.00 O ATOM 104 CB SER A 72 10.613 7.796 -0.758 1.00 0.00 C ATOM 105 OG SER A 72 11.705 7.758 -1.674 1.00 0.00 O ATOM 0 H SER A 72 9.253 7.538 -2.812 1.00 0.00 H new ATOM 0 HA SER A 72 10.191 5.697 -0.735 1.00 0.00 H new ATOM 0 HB2 SER A 72 10.066 8.732 -0.870 1.00 0.00 H new ATOM 0 HB3 SER A 72 10.986 7.765 0.266 1.00 0.00 H new ATOM 0 HG SER A 72 12.298 8.520 -1.508 1.00 0.00 H new ATOM 111 N TRP A 73 8.207 5.757 0.698 1.00 0.00 N ATOM 112 CA TRP A 73 7.052 5.701 1.564 1.00 0.00 C ATOM 113 C TRP A 73 7.458 5.629 3.018 1.00 0.00 C ATOM 114 O TRP A 73 8.551 5.172 3.340 1.00 0.00 O ATOM 115 CB TRP A 73 6.170 4.517 1.205 1.00 0.00 C ATOM 116 CG TRP A 73 5.510 4.669 -0.119 1.00 0.00 C ATOM 117 CD1 TRP A 73 5.827 4.033 -1.275 1.00 0.00 C ATOM 118 CD2 TRP A 73 4.431 5.547 -0.421 1.00 0.00 C ATOM 119 NE1 TRP A 73 4.997 4.451 -2.279 1.00 0.00 N ATOM 120 CE2 TRP A 73 4.130 5.383 -1.778 1.00 0.00 C ATOM 121 CE3 TRP A 73 3.683 6.456 0.333 1.00 0.00 C ATOM 122 CZ2 TRP A 73 3.117 6.091 -2.404 1.00 0.00 C ATOM 123 CZ3 TRP A 73 2.680 7.156 -0.289 1.00 0.00 C ATOM 124 CH2 TRP A 73 2.406 6.971 -1.645 1.00 0.00 C ATOM 0 H TRP A 73 8.836 4.961 0.800 1.00 0.00 H new ATOM 0 HA TRP A 73 6.484 6.619 1.417 1.00 0.00 H new ATOM 0 HB2 TRP A 73 6.773 3.609 1.203 1.00 0.00 H new ATOM 0 HB3 TRP A 73 5.407 4.392 1.974 1.00 0.00 H new ATOM 0 HD1 TRP A 73 6.617 3.305 -1.386 1.00 0.00 H new ATOM 0 HE1 TRP A 73 5.021 4.121 -3.244 1.00 0.00 H new ATOM 0 HE3 TRP A 73 3.890 6.604 1.383 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 2.899 5.951 -3.453 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 2.093 7.862 0.280 1.00 0.00 H new ATOM 0 HH2 TRP A 73 1.611 7.540 -2.104 1.00 0.00 H new ATOM 135 N LYS A 74 6.610 6.123 3.886 1.00 0.00 N ATOM 136 CA LYS A 74 6.847 6.065 5.302 1.00 0.00 C ATOM 137 C LYS A 74 5.590 5.587 6.029 1.00 0.00 C ATOM 138 O LYS A 74 4.473 5.739 5.526 1.00 0.00 O ATOM 139 CB LYS A 74 7.285 7.420 5.833 1.00 0.00 C ATOM 140 CG LYS A 74 6.288 8.520 5.582 1.00 0.00 C ATOM 141 CD LYS A 74 6.665 9.804 6.278 1.00 0.00 C ATOM 142 CE LYS A 74 6.519 9.694 7.789 1.00 0.00 C ATOM 143 NZ LYS A 74 5.137 9.326 8.196 1.00 0.00 N ATOM 0 H LYS A 74 5.734 6.577 3.627 1.00 0.00 H new ATOM 0 HA LYS A 74 7.651 5.353 5.487 1.00 0.00 H new ATOM 0 HB2 LYS A 74 7.462 7.340 6.906 1.00 0.00 H new ATOM 0 HB3 LYS A 74 8.235 7.691 5.373 1.00 0.00 H new ATOM 0 HG2 LYS A 74 6.211 8.700 4.510 1.00 0.00 H new ATOM 0 HG3 LYS A 74 5.304 8.200 5.923 1.00 0.00 H new ATOM 0 HD2 LYS A 74 7.695 10.062 6.031 1.00 0.00 H new ATOM 0 HD3 LYS A 74 6.036 10.615 5.910 1.00 0.00 H new ATOM 0 HE2 LYS A 74 7.218 8.947 8.166 1.00 0.00 H new ATOM 0 HE3 LYS A 74 6.790 10.645 8.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 4.947 9.692 9.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 4.456 9.738 7.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 5.039 8.291 8.196 1.00 0.00 H new ATOM 157 N VAL A 75 5.786 5.004 7.185 1.00 0.00 N ATOM 158 CA VAL A 75 4.717 4.499 8.030 1.00 0.00 C ATOM 159 C VAL A 75 3.819 5.649 8.506 1.00 0.00 C ATOM 160 O VAL A 75 4.308 6.761 8.764 1.00 0.00 O ATOM 161 CB VAL A 75 5.290 3.726 9.257 1.00 0.00 C ATOM 162 CG1 VAL A 75 4.179 3.205 10.156 1.00 0.00 C ATOM 163 CG2 VAL A 75 6.172 2.575 8.797 1.00 0.00 C ATOM 0 H VAL A 75 6.715 4.861 7.580 1.00 0.00 H new ATOM 0 HA VAL A 75 4.120 3.807 7.436 1.00 0.00 H new ATOM 0 HB VAL A 75 5.892 4.427 9.836 1.00 0.00 H new ATOM 0 HG11 VAL A 75 4.615 2.672 11.001 1.00 0.00 H new ATOM 0 HG12 VAL A 75 3.585 4.042 10.523 1.00 0.00 H new ATOM 0 HG13 VAL A 75 3.540 2.527 9.589 1.00 0.00 H new ATOM 0 HG21 VAL A 75 6.563 2.047 9.666 1.00 0.00 H new ATOM 0 HG22 VAL A 75 5.585 1.887 8.188 1.00 0.00 H new ATOM 0 HG23 VAL A 75 7.001 2.965 8.206 1.00 0.00 H new ATOM 173 N GLY A 76 2.519 5.396 8.571 1.00 0.00 N ATOM 174 CA GLY A 76 1.583 6.392 9.039 1.00 0.00 C ATOM 175 C GLY A 76 1.193 7.346 7.951 1.00 0.00 C ATOM 176 O GLY A 76 0.700 8.444 8.214 1.00 0.00 O ATOM 0 H GLY A 76 2.095 4.508 8.304 1.00 0.00 H new ATOM 0 HA2 GLY A 76 0.691 5.899 9.427 1.00 0.00 H new ATOM 0 HA3 GLY A 76 2.026 6.946 9.867 1.00 0.00 H new ATOM 180 N ASP A 77 1.404 6.939 6.733 1.00 0.00 N ATOM 181 CA ASP A 77 1.069 7.762 5.592 1.00 0.00 C ATOM 182 C ASP A 77 0.006 7.130 4.785 1.00 0.00 C ATOM 183 O ASP A 77 -0.131 5.891 4.778 1.00 0.00 O ATOM 184 CB ASP A 77 2.282 8.031 4.706 1.00 0.00 C ATOM 185 CG ASP A 77 2.916 9.375 4.965 1.00 0.00 C ATOM 186 OD1 ASP A 77 3.402 9.637 6.098 1.00 0.00 O ATOM 187 OD2 ASP A 77 2.911 10.220 4.052 1.00 0.00 O ATOM 0 H ASP A 77 1.810 6.034 6.496 1.00 0.00 H new ATOM 0 HA ASP A 77 0.713 8.715 5.984 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.024 7.249 4.868 1.00 0.00 H new ATOM 0 HB3 ASP A 77 1.981 7.973 3.660 1.00 0.00 H new ATOM 192 N LYS A 78 -0.755 7.947 4.121 1.00 0.00 N ATOM 193 CA LYS A 78 -1.752 7.482 3.256 1.00 0.00 C ATOM 194 C LYS A 78 -1.210 7.330 1.881 1.00 0.00 C ATOM 195 O LYS A 78 -0.375 8.119 1.422 1.00 0.00 O ATOM 196 CB LYS A 78 -2.937 8.418 3.247 1.00 0.00 C ATOM 197 CG LYS A 78 -3.754 8.369 4.502 1.00 0.00 C ATOM 198 CD LYS A 78 -4.304 6.969 4.690 1.00 0.00 C ATOM 199 CE LYS A 78 -5.437 6.888 5.682 1.00 0.00 C ATOM 200 NZ LYS A 78 -5.126 7.480 7.002 1.00 0.00 N ATOM 0 H LYS A 78 -0.686 8.963 4.178 1.00 0.00 H new ATOM 0 HA LYS A 78 -2.087 6.509 3.615 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -2.582 9.437 3.095 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -3.576 8.173 2.399 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -3.142 8.649 5.359 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -4.571 9.088 4.445 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -4.649 6.592 3.727 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -3.498 6.313 5.019 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -6.308 7.393 5.265 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -5.711 5.842 5.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -5.945 7.371 7.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -4.304 6.995 7.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -4.910 8.491 6.887 1.00 0.00 H new ATOM 214 N CYS A 79 -1.655 6.310 1.257 1.00 0.00 N ATOM 215 CA CYS A 79 -1.277 5.978 -0.068 1.00 0.00 C ATOM 216 C CYS A 79 -2.449 5.291 -0.705 1.00 0.00 C ATOM 217 O CYS A 79 -3.483 5.098 -0.059 1.00 0.00 O ATOM 218 CB CYS A 79 -0.078 5.043 -0.030 1.00 0.00 C ATOM 219 SG CYS A 79 -0.356 3.557 0.963 1.00 0.00 S ATOM 0 H CYS A 79 -2.320 5.654 1.667 1.00 0.00 H new ATOM 0 HA CYS A 79 -1.002 6.867 -0.636 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.176 4.748 -1.048 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.781 5.582 0.369 1.00 0.00 H new ATOM 0 HG CYS A 79 -1.388 3.737 1.733 1.00 0.00 H new ATOM 225 N MET A 80 -2.339 4.966 -1.933 1.00 0.00 N ATOM 226 CA MET A 80 -3.351 4.215 -2.572 1.00 0.00 C ATOM 227 C MET A 80 -2.759 2.921 -2.979 1.00 0.00 C ATOM 228 O MET A 80 -1.679 2.888 -3.559 1.00 0.00 O ATOM 229 CB MET A 80 -3.955 4.940 -3.765 1.00 0.00 C ATOM 230 CG MET A 80 -4.497 6.315 -3.429 1.00 0.00 C ATOM 231 SD MET A 80 -5.627 6.948 -4.671 1.00 0.00 S ATOM 232 CE MET A 80 -6.979 5.790 -4.439 1.00 0.00 C ATOM 0 H MET A 80 -1.547 5.211 -2.527 1.00 0.00 H new ATOM 0 HA MET A 80 -4.176 4.062 -1.876 1.00 0.00 H new ATOM 0 HB2 MET A 80 -3.197 5.037 -4.542 1.00 0.00 H new ATOM 0 HB3 MET A 80 -4.760 4.333 -4.179 1.00 0.00 H new ATOM 0 HG2 MET A 80 -5.010 6.272 -2.468 1.00 0.00 H new ATOM 0 HG3 MET A 80 -3.665 7.010 -3.316 1.00 0.00 H new ATOM 0 HE1 MET A 80 -7.914 6.255 -4.752 1.00 0.00 H new ATOM 0 HE2 MET A 80 -6.800 4.897 -5.038 1.00 0.00 H new ATOM 0 HE3 MET A 80 -7.045 5.514 -3.387 1.00 0.00 H new ATOM 242 N ALA A 81 -3.424 1.878 -2.667 1.00 0.00 N ATOM 243 CA ALA A 81 -2.930 0.578 -2.939 1.00 0.00 C ATOM 244 C ALA A 81 -3.870 -0.116 -3.858 1.00 0.00 C ATOM 245 O ALA A 81 -5.071 0.155 -3.852 1.00 0.00 O ATOM 246 CB ALA A 81 -2.767 -0.207 -1.656 1.00 0.00 C ATOM 0 H ALA A 81 -4.336 1.897 -2.211 1.00 0.00 H new ATOM 0 HA ALA A 81 -1.951 0.655 -3.412 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.387 -1.203 -1.884 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -2.064 0.308 -1.001 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -3.732 -0.293 -1.157 1.00 0.00 H new ATOM 252 N VAL A 82 -3.336 -0.965 -4.657 1.00 0.00 N ATOM 253 CA VAL A 82 -4.108 -1.727 -5.586 1.00 0.00 C ATOM 254 C VAL A 82 -4.614 -2.955 -4.884 1.00 0.00 C ATOM 255 O VAL A 82 -3.827 -3.749 -4.386 1.00 0.00 O ATOM 256 CB VAL A 82 -3.252 -2.118 -6.816 1.00 0.00 C ATOM 257 CG1 VAL A 82 -4.014 -3.028 -7.767 1.00 0.00 C ATOM 258 CG2 VAL A 82 -2.807 -0.870 -7.540 1.00 0.00 C ATOM 0 H VAL A 82 -2.335 -1.158 -4.690 1.00 0.00 H new ATOM 0 HA VAL A 82 -4.948 -1.132 -5.945 1.00 0.00 H new ATOM 0 HB VAL A 82 -2.382 -2.669 -6.460 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -3.379 -3.280 -8.617 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -4.301 -3.941 -7.245 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -4.909 -2.516 -8.121 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -2.205 -1.147 -8.405 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -3.682 -0.310 -7.871 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -2.213 -0.251 -6.867 1.00 0.00 H new ATOM 268 N TRP A 83 -5.913 -3.085 -4.802 1.00 0.00 N ATOM 269 CA TRP A 83 -6.511 -4.211 -4.162 1.00 0.00 C ATOM 270 C TRP A 83 -6.209 -5.424 -4.982 1.00 0.00 C ATOM 271 O TRP A 83 -6.579 -5.482 -6.129 1.00 0.00 O ATOM 272 CB TRP A 83 -8.026 -4.038 -4.063 1.00 0.00 C ATOM 273 CG TRP A 83 -8.674 -4.978 -3.108 1.00 0.00 C ATOM 274 CD1 TRP A 83 -8.067 -5.616 -2.087 1.00 0.00 C ATOM 275 CD2 TRP A 83 -10.058 -5.355 -3.045 1.00 0.00 C ATOM 276 NE1 TRP A 83 -8.962 -6.366 -1.397 1.00 0.00 N ATOM 277 CE2 TRP A 83 -10.195 -6.216 -1.948 1.00 0.00 C ATOM 278 CE3 TRP A 83 -11.188 -5.053 -3.794 1.00 0.00 C ATOM 279 CZ2 TRP A 83 -11.404 -6.771 -1.582 1.00 0.00 C ATOM 280 CZ3 TRP A 83 -12.394 -5.612 -3.424 1.00 0.00 C ATOM 281 CH2 TRP A 83 -12.491 -6.459 -2.328 1.00 0.00 C ATOM 0 H TRP A 83 -6.579 -2.410 -5.179 1.00 0.00 H new ATOM 0 HA TRP A 83 -6.110 -4.310 -3.153 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -8.247 -3.015 -3.759 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -8.464 -4.178 -5.051 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -7.016 -5.540 -1.852 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -8.744 -6.951 -0.591 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -11.124 -4.395 -4.648 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -11.481 -7.431 -0.731 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -13.280 -5.386 -3.998 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -13.451 -6.877 -2.065 1.00 0.00 H new ATOM 292 N SER A 84 -5.558 -6.369 -4.396 1.00 0.00 N ATOM 293 CA SER A 84 -5.184 -7.593 -5.053 1.00 0.00 C ATOM 294 C SER A 84 -6.393 -8.342 -5.614 1.00 0.00 C ATOM 295 O SER A 84 -6.305 -9.022 -6.634 1.00 0.00 O ATOM 296 CB SER A 84 -4.461 -8.446 -4.053 1.00 0.00 C ATOM 297 OG SER A 84 -3.246 -7.823 -3.660 1.00 0.00 O ATOM 0 H SER A 84 -5.259 -6.319 -3.422 1.00 0.00 H new ATOM 0 HA SER A 84 -4.544 -7.359 -5.904 1.00 0.00 H new ATOM 0 HB2 SER A 84 -5.093 -8.609 -3.180 1.00 0.00 H new ATOM 0 HB3 SER A 84 -4.253 -9.425 -4.483 1.00 0.00 H new ATOM 0 HG SER A 84 -3.436 -7.120 -3.004 1.00 0.00 H new ATOM 303 N GLU A 85 -7.504 -8.155 -4.976 1.00 0.00 N ATOM 304 CA GLU A 85 -8.725 -8.841 -5.339 1.00 0.00 C ATOM 305 C GLU A 85 -9.403 -8.240 -6.570 1.00 0.00 C ATOM 306 O GLU A 85 -9.882 -8.965 -7.432 1.00 0.00 O ATOM 307 CB GLU A 85 -9.680 -8.804 -4.183 1.00 0.00 C ATOM 308 CG GLU A 85 -9.184 -9.506 -2.937 1.00 0.00 C ATOM 309 CD GLU A 85 -8.911 -10.965 -3.165 1.00 0.00 C ATOM 310 OE1 GLU A 85 -9.832 -11.699 -3.592 1.00 0.00 O ATOM 311 OE2 GLU A 85 -7.769 -11.407 -2.963 1.00 0.00 O ATOM 0 H GLU A 85 -7.601 -7.521 -4.183 1.00 0.00 H new ATOM 0 HA GLU A 85 -8.453 -9.867 -5.588 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -9.894 -7.764 -3.938 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -10.621 -9.259 -4.491 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -8.273 -9.020 -2.589 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -9.925 -9.398 -2.145 1.00 0.00 H new ATOM 318 N ASP A 86 -9.451 -6.928 -6.665 1.00 0.00 N ATOM 319 CA ASP A 86 -10.185 -6.330 -7.792 1.00 0.00 C ATOM 320 C ASP A 86 -9.257 -5.601 -8.743 1.00 0.00 C ATOM 321 O ASP A 86 -9.611 -5.311 -9.876 1.00 0.00 O ATOM 322 CB ASP A 86 -11.270 -5.386 -7.279 1.00 0.00 C ATOM 323 CG ASP A 86 -12.328 -5.082 -8.323 1.00 0.00 C ATOM 324 OD1 ASP A 86 -12.187 -4.127 -9.078 1.00 0.00 O ATOM 325 OD2 ASP A 86 -13.337 -5.815 -8.385 1.00 0.00 O ATOM 0 H ASP A 86 -9.018 -6.270 -6.017 1.00 0.00 H new ATOM 0 HA ASP A 86 -10.654 -7.142 -8.348 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -11.746 -5.829 -6.404 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -10.809 -4.453 -6.953 1.00 0.00 H new ATOM 330 N GLY A 87 -8.061 -5.321 -8.289 1.00 0.00 N ATOM 331 CA GLY A 87 -7.089 -4.663 -9.144 1.00 0.00 C ATOM 332 C GLY A 87 -7.262 -3.157 -9.189 1.00 0.00 C ATOM 333 O GLY A 87 -6.552 -2.463 -9.926 1.00 0.00 O ATOM 0 H GLY A 87 -7.734 -5.532 -7.346 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -6.085 -4.897 -8.790 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -7.173 -5.063 -10.154 1.00 0.00 H new ATOM 337 N GLN A 88 -8.198 -2.646 -8.421 1.00 0.00 N ATOM 338 CA GLN A 88 -8.438 -1.215 -8.382 1.00 0.00 C ATOM 339 C GLN A 88 -7.663 -0.591 -7.250 1.00 0.00 C ATOM 340 O GLN A 88 -7.262 -1.282 -6.313 1.00 0.00 O ATOM 341 CB GLN A 88 -9.916 -0.886 -8.212 1.00 0.00 C ATOM 342 CG GLN A 88 -10.828 -1.444 -9.285 1.00 0.00 C ATOM 343 CD GLN A 88 -10.406 -1.068 -10.687 1.00 0.00 C ATOM 344 OE1 GLN A 88 -10.785 -0.022 -11.199 1.00 0.00 O ATOM 345 NE2 GLN A 88 -9.683 -1.941 -11.334 1.00 0.00 N ATOM 0 H GLN A 88 -8.806 -3.196 -7.815 1.00 0.00 H new ATOM 0 HA GLN A 88 -8.106 -0.808 -9.337 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -10.247 -1.263 -7.244 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -10.030 0.198 -8.188 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -10.854 -2.530 -9.200 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -11.843 -1.086 -9.111 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -9.387 -2.801 -10.872 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -9.414 -1.763 -12.302 1.00 0.00 H new ATOM 354 N CYS A 89 -7.471 0.690 -7.322 1.00 0.00 N ATOM 355 CA CYS A 89 -6.748 1.407 -6.306 1.00 0.00 C ATOM 356 C CYS A 89 -7.699 1.905 -5.224 1.00 0.00 C ATOM 357 O CYS A 89 -8.803 2.368 -5.514 1.00 0.00 O ATOM 358 CB CYS A 89 -5.977 2.566 -6.937 1.00 0.00 C ATOM 359 SG CYS A 89 -6.991 3.644 -7.974 1.00 0.00 S ATOM 0 H CYS A 89 -7.810 1.273 -8.087 1.00 0.00 H new ATOM 0 HA CYS A 89 -6.033 0.733 -5.835 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -5.524 3.162 -6.145 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -5.162 2.163 -7.538 1.00 0.00 H new ATOM 0 HG CYS A 89 -8.207 3.669 -7.515 1.00 0.00 H new ATOM 365 N TYR A 90 -7.295 1.760 -3.995 1.00 0.00 N ATOM 366 CA TYR A 90 -8.065 2.207 -2.853 1.00 0.00 C ATOM 367 C TYR A 90 -7.145 2.892 -1.867 1.00 0.00 C ATOM 368 O TYR A 90 -5.938 2.649 -1.882 1.00 0.00 O ATOM 369 CB TYR A 90 -8.792 1.040 -2.188 1.00 0.00 C ATOM 370 CG TYR A 90 -9.882 0.413 -3.034 1.00 0.00 C ATOM 371 CD1 TYR A 90 -11.167 0.919 -3.017 1.00 0.00 C ATOM 372 CD2 TYR A 90 -9.627 -0.697 -3.832 1.00 0.00 C ATOM 373 CE1 TYR A 90 -12.171 0.347 -3.767 1.00 0.00 C ATOM 374 CE2 TYR A 90 -10.627 -1.281 -4.585 1.00 0.00 C ATOM 375 CZ TYR A 90 -11.900 -0.752 -4.546 1.00 0.00 C ATOM 376 OH TYR A 90 -12.908 -1.317 -5.298 1.00 0.00 O ATOM 0 H TYR A 90 -6.408 1.322 -3.746 1.00 0.00 H new ATOM 0 HA TYR A 90 -8.822 2.914 -3.193 1.00 0.00 H new ATOM 0 HB2 TYR A 90 -8.062 0.272 -1.932 1.00 0.00 H new ATOM 0 HB3 TYR A 90 -9.231 1.387 -1.253 1.00 0.00 H new ATOM 0 HD1 TYR A 90 -11.389 1.780 -2.404 1.00 0.00 H new ATOM 0 HD2 TYR A 90 -8.629 -1.110 -3.864 1.00 0.00 H new ATOM 0 HE1 TYR A 90 -13.168 0.761 -3.743 1.00 0.00 H new ATOM 0 HE2 TYR A 90 -10.414 -2.144 -5.199 1.00 0.00 H new ATOM 0 HH TYR A 90 -12.555 -2.085 -5.794 1.00 0.00 H new ATOM 386 N GLU A 91 -7.697 3.738 -1.034 1.00 0.00 N ATOM 387 CA GLU A 91 -6.915 4.521 -0.092 1.00 0.00 C ATOM 388 C GLU A 91 -6.524 3.659 1.106 1.00 0.00 C ATOM 389 O GLU A 91 -7.377 3.083 1.780 1.00 0.00 O ATOM 390 CB GLU A 91 -7.717 5.730 0.361 1.00 0.00 C ATOM 391 CG GLU A 91 -6.935 6.749 1.173 1.00 0.00 C ATOM 392 CD GLU A 91 -7.792 7.919 1.575 1.00 0.00 C ATOM 393 OE1 GLU A 91 -8.037 8.809 0.742 1.00 0.00 O ATOM 394 OE2 GLU A 91 -8.272 7.952 2.725 1.00 0.00 O ATOM 0 H GLU A 91 -8.701 3.908 -0.985 1.00 0.00 H new ATOM 0 HA GLU A 91 -6.004 4.867 -0.581 1.00 0.00 H new ATOM 0 HB2 GLU A 91 -8.127 6.226 -0.519 1.00 0.00 H new ATOM 0 HB3 GLU A 91 -8.563 5.385 0.956 1.00 0.00 H new ATOM 0 HG2 GLU A 91 -6.531 6.270 2.065 1.00 0.00 H new ATOM 0 HG3 GLU A 91 -6.085 7.104 0.590 1.00 0.00 H new ATOM 401 N ALA A 92 -5.257 3.582 1.360 1.00 0.00 N ATOM 402 CA ALA A 92 -4.744 2.751 2.418 1.00 0.00 C ATOM 403 C ALA A 92 -3.658 3.458 3.195 1.00 0.00 C ATOM 404 O ALA A 92 -2.972 4.335 2.667 1.00 0.00 O ATOM 405 CB ALA A 92 -4.214 1.468 1.832 1.00 0.00 C ATOM 0 H ALA A 92 -4.542 4.092 0.842 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.556 2.531 3.111 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -3.825 0.837 2.631 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -5.018 0.945 1.315 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -3.415 1.693 1.126 1.00 0.00 H new ATOM 411 N GLU A 93 -3.514 3.097 4.437 1.00 0.00 N ATOM 412 CA GLU A 93 -2.502 3.659 5.280 1.00 0.00 C ATOM 413 C GLU A 93 -1.422 2.641 5.545 1.00 0.00 C ATOM 414 O GLU A 93 -1.705 1.483 5.820 1.00 0.00 O ATOM 415 CB GLU A 93 -3.085 4.155 6.594 1.00 0.00 C ATOM 416 CG GLU A 93 -2.049 4.775 7.509 1.00 0.00 C ATOM 417 CD GLU A 93 -2.653 5.403 8.717 1.00 0.00 C ATOM 418 OE1 GLU A 93 -3.165 6.535 8.613 1.00 0.00 O ATOM 419 OE2 GLU A 93 -2.650 4.787 9.781 1.00 0.00 O ATOM 0 H GLU A 93 -4.100 2.399 4.895 1.00 0.00 H new ATOM 0 HA GLU A 93 -2.071 4.514 4.760 1.00 0.00 H new ATOM 0 HB2 GLU A 93 -3.862 4.890 6.385 1.00 0.00 H new ATOM 0 HB3 GLU A 93 -3.564 3.322 7.109 1.00 0.00 H new ATOM 0 HG2 GLU A 93 -1.339 4.009 7.819 1.00 0.00 H new ATOM 0 HG3 GLU A 93 -1.485 5.527 6.957 1.00 0.00 H new ATOM 426 N ILE A 94 -0.210 3.079 5.424 1.00 0.00 N ATOM 427 CA ILE A 94 0.957 2.256 5.679 1.00 0.00 C ATOM 428 C ILE A 94 1.145 2.018 7.165 1.00 0.00 C ATOM 429 O ILE A 94 1.371 2.950 7.943 1.00 0.00 O ATOM 430 CB ILE A 94 2.207 2.913 5.107 1.00 0.00 C ATOM 431 CG1 ILE A 94 2.002 3.161 3.624 1.00 0.00 C ATOM 432 CG2 ILE A 94 3.420 2.019 5.339 1.00 0.00 C ATOM 433 CD1 ILE A 94 3.010 4.081 3.016 1.00 0.00 C ATOM 0 H ILE A 94 0.014 4.033 5.141 1.00 0.00 H new ATOM 0 HA ILE A 94 0.797 1.295 5.190 1.00 0.00 H new ATOM 0 HB ILE A 94 2.385 3.865 5.608 1.00 0.00 H new ATOM 0 HG12 ILE A 94 2.033 2.206 3.099 1.00 0.00 H new ATOM 0 HG13 ILE A 94 1.006 3.577 3.470 1.00 0.00 H new ATOM 0 HG21 ILE A 94 4.309 2.497 4.927 1.00 0.00 H new ATOM 0 HG22 ILE A 94 3.556 1.861 6.409 1.00 0.00 H new ATOM 0 HG23 ILE A 94 3.264 1.059 4.848 1.00 0.00 H new ATOM 0 HD11 ILE A 94 2.794 4.207 1.955 1.00 0.00 H new ATOM 0 HD12 ILE A 94 2.965 5.050 3.513 1.00 0.00 H new ATOM 0 HD13 ILE A 94 4.007 3.658 3.136 1.00 0.00 H new ATOM 445 N GLU A 95 1.085 0.771 7.524 1.00 0.00 N ATOM 446 CA GLU A 95 1.205 0.324 8.885 1.00 0.00 C ATOM 447 C GLU A 95 2.623 -0.061 9.215 1.00 0.00 C ATOM 448 O GLU A 95 3.103 0.201 10.320 1.00 0.00 O ATOM 449 CB GLU A 95 0.309 -0.867 9.064 1.00 0.00 C ATOM 450 CG GLU A 95 -1.141 -0.509 9.075 1.00 0.00 C ATOM 451 CD GLU A 95 -1.570 0.000 10.410 1.00 0.00 C ATOM 452 OE1 GLU A 95 -1.885 -0.826 11.293 1.00 0.00 O ATOM 453 OE2 GLU A 95 -1.576 1.213 10.629 1.00 0.00 O ATOM 0 H GLU A 95 0.947 0.010 6.859 1.00 0.00 H new ATOM 0 HA GLU A 95 0.918 1.135 9.554 1.00 0.00 H new ATOM 0 HB2 GLU A 95 0.496 -1.579 8.260 1.00 0.00 H new ATOM 0 HB3 GLU A 95 0.561 -1.368 9.999 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -1.335 0.249 8.316 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -1.735 -1.384 8.810 1.00 0.00 H new ATOM 460 N GLU A 96 3.281 -0.683 8.271 1.00 0.00 N ATOM 461 CA GLU A 96 4.606 -1.176 8.441 1.00 0.00 C ATOM 462 C GLU A 96 5.256 -1.221 7.078 1.00 0.00 C ATOM 463 O GLU A 96 4.564 -1.381 6.082 1.00 0.00 O ATOM 464 CB GLU A 96 4.529 -2.589 9.042 1.00 0.00 C ATOM 465 CG GLU A 96 5.853 -3.296 9.157 1.00 0.00 C ATOM 466 CD GLU A 96 6.813 -2.601 10.097 1.00 0.00 C ATOM 467 OE1 GLU A 96 7.514 -1.679 9.661 1.00 0.00 O ATOM 468 OE2 GLU A 96 6.876 -2.961 11.301 1.00 0.00 O ATOM 0 H GLU A 96 2.893 -0.860 7.344 1.00 0.00 H new ATOM 0 HA GLU A 96 5.188 -0.539 9.108 1.00 0.00 H new ATOM 0 HB2 GLU A 96 4.080 -2.524 10.033 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.861 -3.194 8.429 1.00 0.00 H new ATOM 0 HG2 GLU A 96 5.686 -4.315 9.505 1.00 0.00 H new ATOM 0 HG3 GLU A 96 6.308 -3.367 8.169 1.00 0.00 H new ATOM 475 N ILE A 97 6.544 -1.061 7.026 1.00 0.00 N ATOM 476 CA ILE A 97 7.266 -1.133 5.781 1.00 0.00 C ATOM 477 C ILE A 97 8.352 -2.168 5.914 1.00 0.00 C ATOM 478 O ILE A 97 8.956 -2.304 6.975 1.00 0.00 O ATOM 479 CB ILE A 97 7.920 0.224 5.412 1.00 0.00 C ATOM 480 CG1 ILE A 97 6.874 1.319 5.355 1.00 0.00 C ATOM 481 CG2 ILE A 97 8.646 0.135 4.062 1.00 0.00 C ATOM 482 CD1 ILE A 97 7.452 2.678 5.128 1.00 0.00 C ATOM 0 H ILE A 97 7.128 -0.877 7.842 1.00 0.00 H new ATOM 0 HA ILE A 97 6.559 -1.395 4.994 1.00 0.00 H new ATOM 0 HB ILE A 97 8.649 0.464 6.186 1.00 0.00 H new ATOM 0 HG12 ILE A 97 6.167 1.095 4.557 1.00 0.00 H new ATOM 0 HG13 ILE A 97 6.311 1.323 6.288 1.00 0.00 H new ATOM 0 HG21 ILE A 97 9.096 1.100 3.827 1.00 0.00 H new ATOM 0 HG22 ILE A 97 9.425 -0.625 4.117 1.00 0.00 H new ATOM 0 HG23 ILE A 97 7.933 -0.133 3.282 1.00 0.00 H new ATOM 0 HD11 ILE A 97 6.649 3.415 5.098 1.00 0.00 H new ATOM 0 HD12 ILE A 97 8.138 2.922 5.939 1.00 0.00 H new ATOM 0 HD13 ILE A 97 7.991 2.690 4.181 1.00 0.00 H new ATOM 494 N ASP A 98 8.568 -2.910 4.887 1.00 0.00 N ATOM 495 CA ASP A 98 9.650 -3.845 4.826 1.00 0.00 C ATOM 496 C ASP A 98 10.501 -3.448 3.654 1.00 0.00 C ATOM 497 O ASP A 98 10.215 -3.810 2.514 1.00 0.00 O ATOM 498 CB ASP A 98 9.141 -5.268 4.642 1.00 0.00 C ATOM 499 CG ASP A 98 10.250 -6.304 4.693 1.00 0.00 C ATOM 500 OD1 ASP A 98 10.941 -6.508 3.681 1.00 0.00 O ATOM 501 OD2 ASP A 98 10.428 -6.945 5.757 1.00 0.00 O ATOM 0 H ASP A 98 7.991 -2.889 4.046 1.00 0.00 H new ATOM 0 HA ASP A 98 10.217 -3.826 5.756 1.00 0.00 H new ATOM 0 HB2 ASP A 98 8.408 -5.489 5.418 1.00 0.00 H new ATOM 0 HB3 ASP A 98 8.625 -5.343 3.685 1.00 0.00 H new ATOM 506 N GLU A 99 11.479 -2.615 3.915 1.00 0.00 N ATOM 507 CA GLU A 99 12.367 -2.111 2.885 1.00 0.00 C ATOM 508 C GLU A 99 13.235 -3.201 2.285 1.00 0.00 C ATOM 509 O GLU A 99 13.725 -3.065 1.168 1.00 0.00 O ATOM 510 CB GLU A 99 13.193 -0.941 3.387 1.00 0.00 C ATOM 511 CG GLU A 99 13.983 -1.219 4.645 1.00 0.00 C ATOM 512 CD GLU A 99 14.748 -0.012 5.113 1.00 0.00 C ATOM 513 OE1 GLU A 99 14.110 0.983 5.524 1.00 0.00 O ATOM 514 OE2 GLU A 99 15.987 -0.011 5.058 1.00 0.00 O ATOM 0 H GLU A 99 11.686 -2.264 4.850 1.00 0.00 H new ATOM 0 HA GLU A 99 11.736 -1.742 2.077 1.00 0.00 H new ATOM 0 HB2 GLU A 99 13.884 -0.637 2.600 1.00 0.00 H new ATOM 0 HB3 GLU A 99 12.528 -0.097 3.571 1.00 0.00 H new ATOM 0 HG2 GLU A 99 13.305 -1.545 5.433 1.00 0.00 H new ATOM 0 HG3 GLU A 99 14.677 -2.039 4.462 1.00 0.00 H new ATOM 521 N GLU A 100 13.403 -4.281 3.029 1.00 0.00 N ATOM 522 CA GLU A 100 14.181 -5.419 2.588 1.00 0.00 C ATOM 523 C GLU A 100 13.580 -6.001 1.310 1.00 0.00 C ATOM 524 O GLU A 100 14.295 -6.249 0.335 1.00 0.00 O ATOM 525 CB GLU A 100 14.261 -6.462 3.710 1.00 0.00 C ATOM 526 CG GLU A 100 15.148 -7.659 3.415 1.00 0.00 C ATOM 527 CD GLU A 100 16.552 -7.264 3.036 1.00 0.00 C ATOM 528 OE1 GLU A 100 17.273 -6.656 3.856 1.00 0.00 O ATOM 529 OE2 GLU A 100 16.979 -7.577 1.917 1.00 0.00 O ATOM 0 H GLU A 100 13.000 -4.391 3.960 1.00 0.00 H new ATOM 0 HA GLU A 100 15.198 -5.101 2.357 1.00 0.00 H new ATOM 0 HB2 GLU A 100 14.625 -5.973 4.614 1.00 0.00 H new ATOM 0 HB3 GLU A 100 13.254 -6.820 3.925 1.00 0.00 H new ATOM 0 HG2 GLU A 100 15.181 -8.306 4.292 1.00 0.00 H new ATOM 0 HG3 GLU A 100 14.708 -8.241 2.605 1.00 0.00 H new ATOM 536 N ASN A 101 12.279 -6.171 1.300 1.00 0.00 N ATOM 537 CA ASN A 101 11.584 -6.652 0.110 1.00 0.00 C ATOM 538 C ASN A 101 11.060 -5.491 -0.708 1.00 0.00 C ATOM 539 O ASN A 101 10.711 -5.638 -1.885 1.00 0.00 O ATOM 540 CB ASN A 101 10.432 -7.589 0.485 1.00 0.00 C ATOM 541 CG ASN A 101 10.903 -8.883 1.108 1.00 0.00 C ATOM 542 OD1 ASN A 101 11.120 -9.879 0.413 1.00 0.00 O ATOM 543 ND2 ASN A 101 11.081 -8.888 2.400 1.00 0.00 N ATOM 0 H ASN A 101 11.672 -5.986 2.099 1.00 0.00 H new ATOM 0 HA ASN A 101 12.302 -7.211 -0.490 1.00 0.00 H new ATOM 0 HB2 ASN A 101 9.767 -7.078 1.181 1.00 0.00 H new ATOM 0 HB3 ASN A 101 9.848 -7.813 -0.408 1.00 0.00 H new ATOM 0 HD21 ASN A 101 11.410 -9.734 2.866 1.00 0.00 H new ATOM 0 HD22 ASN A 101 10.892 -8.046 2.944 1.00 0.00 H new ATOM 550 N GLY A 102 11.023 -4.338 -0.089 1.00 0.00 N ATOM 551 CA GLY A 102 10.495 -3.160 -0.726 1.00 0.00 C ATOM 552 C GLY A 102 8.986 -3.207 -0.740 1.00 0.00 C ATOM 553 O GLY A 102 8.334 -2.787 -1.709 1.00 0.00 O ATOM 0 H GLY A 102 11.356 -4.191 0.864 1.00 0.00 H new ATOM 0 HA2 GLY A 102 10.833 -2.269 -0.197 1.00 0.00 H new ATOM 0 HA3 GLY A 102 10.873 -3.088 -1.746 1.00 0.00 H new ATOM 557 N THR A 103 8.427 -3.715 0.322 1.00 0.00 N ATOM 558 CA THR A 103 7.022 -3.892 0.438 1.00 0.00 C ATOM 559 C THR A 103 6.525 -3.194 1.671 1.00 0.00 C ATOM 560 O THR A 103 7.298 -2.884 2.564 1.00 0.00 O ATOM 561 CB THR A 103 6.660 -5.400 0.476 1.00 0.00 C ATOM 562 OG1 THR A 103 7.372 -6.051 1.541 1.00 0.00 O ATOM 563 CG2 THR A 103 7.041 -6.069 -0.830 1.00 0.00 C ATOM 0 H THR A 103 8.952 -4.021 1.142 1.00 0.00 H new ATOM 0 HA THR A 103 6.537 -3.455 -0.435 1.00 0.00 H new ATOM 0 HB THR A 103 5.585 -5.485 0.635 1.00 0.00 H new ATOM 0 HG1 THR A 103 7.136 -7.002 1.559 1.00 0.00 H new ATOM 0 HG21 THR A 103 6.780 -7.126 -0.787 1.00 0.00 H new ATOM 0 HG22 THR A 103 6.503 -5.596 -1.652 1.00 0.00 H new ATOM 0 HG23 THR A 103 8.114 -5.966 -0.992 1.00 0.00 H new ATOM 571 N ALA A 104 5.278 -2.883 1.701 1.00 0.00 N ATOM 572 CA ALA A 104 4.706 -2.262 2.850 1.00 0.00 C ATOM 573 C ALA A 104 3.380 -2.886 3.180 1.00 0.00 C ATOM 574 O ALA A 104 2.662 -3.361 2.296 1.00 0.00 O ATOM 575 CB ALA A 104 4.565 -0.774 2.633 1.00 0.00 C ATOM 0 H ALA A 104 4.625 -3.049 0.935 1.00 0.00 H new ATOM 0 HA ALA A 104 5.374 -2.418 3.697 1.00 0.00 H new ATOM 0 HB1 ALA A 104 4.127 -0.317 3.520 1.00 0.00 H new ATOM 0 HB2 ALA A 104 5.547 -0.339 2.448 1.00 0.00 H new ATOM 0 HB3 ALA A 104 3.919 -0.591 1.774 1.00 0.00 H new ATOM 581 N ALA A 105 3.081 -2.920 4.438 1.00 0.00 N ATOM 582 CA ALA A 105 1.835 -3.418 4.907 1.00 0.00 C ATOM 583 C ALA A 105 0.930 -2.262 5.090 1.00 0.00 C ATOM 584 O ALA A 105 1.245 -1.319 5.821 1.00 0.00 O ATOM 585 CB ALA A 105 1.996 -4.183 6.188 1.00 0.00 C ATOM 0 H ALA A 105 3.706 -2.597 5.177 1.00 0.00 H new ATOM 0 HA ALA A 105 1.418 -4.116 4.181 1.00 0.00 H new ATOM 0 HB1 ALA A 105 1.024 -4.549 6.518 1.00 0.00 H new ATOM 0 HB2 ALA A 105 2.666 -5.027 6.026 1.00 0.00 H new ATOM 0 HB3 ALA A 105 2.416 -3.529 6.952 1.00 0.00 H new ATOM 591 N ILE A 106 -0.152 -2.307 4.420 1.00 0.00 N ATOM 592 CA ILE A 106 -1.070 -1.223 4.409 1.00 0.00 C ATOM 593 C ILE A 106 -2.445 -1.683 4.824 1.00 0.00 C ATOM 594 O ILE A 106 -2.793 -2.860 4.662 1.00 0.00 O ATOM 595 CB ILE A 106 -1.097 -0.519 3.003 1.00 0.00 C ATOM 596 CG1 ILE A 106 -1.354 -1.507 1.859 1.00 0.00 C ATOM 597 CG2 ILE A 106 0.173 0.264 2.742 1.00 0.00 C ATOM 598 CD1 ILE A 106 -2.799 -1.820 1.615 1.00 0.00 C ATOM 0 H ILE A 106 -0.437 -3.105 3.853 1.00 0.00 H new ATOM 0 HA ILE A 106 -0.734 -0.484 5.137 1.00 0.00 H new ATOM 0 HB ILE A 106 -1.933 0.180 3.033 1.00 0.00 H new ATOM 0 HG12 ILE A 106 -0.925 -1.101 0.943 1.00 0.00 H new ATOM 0 HG13 ILE A 106 -0.826 -2.436 2.074 1.00 0.00 H new ATOM 0 HG21 ILE A 106 0.115 0.735 1.761 1.00 0.00 H new ATOM 0 HG22 ILE A 106 0.291 1.032 3.507 1.00 0.00 H new ATOM 0 HG23 ILE A 106 1.029 -0.411 2.770 1.00 0.00 H new ATOM 0 HD11 ILE A 106 -2.884 -2.526 0.789 1.00 0.00 H new ATOM 0 HD12 ILE A 106 -3.233 -2.259 2.513 1.00 0.00 H new ATOM 0 HD13 ILE A 106 -3.333 -0.903 1.365 1.00 0.00 H new ATOM 610 N THR A 107 -3.193 -0.781 5.349 1.00 0.00 N ATOM 611 CA THR A 107 -4.533 -1.033 5.758 1.00 0.00 C ATOM 612 C THR A 107 -5.461 -0.088 5.008 1.00 0.00 C ATOM 613 O THR A 107 -5.295 1.129 5.059 1.00 0.00 O ATOM 614 CB THR A 107 -4.686 -0.865 7.291 1.00 0.00 C ATOM 615 OG1 THR A 107 -3.815 -1.799 7.968 1.00 0.00 O ATOM 616 CG2 THR A 107 -6.121 -1.115 7.735 1.00 0.00 C ATOM 0 H THR A 107 -2.885 0.178 5.511 1.00 0.00 H new ATOM 0 HA THR A 107 -4.798 -2.063 5.520 1.00 0.00 H new ATOM 0 HB THR A 107 -4.417 0.160 7.547 1.00 0.00 H new ATOM 0 HG1 THR A 107 -3.910 -1.692 8.937 1.00 0.00 H new ATOM 0 HG21 THR A 107 -6.195 -0.989 8.815 1.00 0.00 H new ATOM 0 HG22 THR A 107 -6.784 -0.405 7.241 1.00 0.00 H new ATOM 0 HG23 THR A 107 -6.413 -2.130 7.467 1.00 0.00 H new ATOM 624 N PHE A 108 -6.387 -0.658 4.279 1.00 0.00 N ATOM 625 CA PHE A 108 -7.335 0.087 3.486 1.00 0.00 C ATOM 626 C PHE A 108 -8.291 0.831 4.388 1.00 0.00 C ATOM 627 O PHE A 108 -9.028 0.212 5.184 1.00 0.00 O ATOM 628 CB PHE A 108 -8.091 -0.842 2.542 1.00 0.00 C ATOM 629 CG PHE A 108 -7.210 -1.524 1.531 1.00 0.00 C ATOM 630 CD1 PHE A 108 -6.848 -0.868 0.370 1.00 0.00 C ATOM 631 CD2 PHE A 108 -6.742 -2.817 1.740 1.00 0.00 C ATOM 632 CE1 PHE A 108 -6.046 -1.479 -0.570 1.00 0.00 C ATOM 633 CE2 PHE A 108 -5.938 -3.433 0.803 1.00 0.00 C ATOM 634 CZ PHE A 108 -5.590 -2.764 -0.355 1.00 0.00 C ATOM 0 H PHE A 108 -6.506 -1.669 4.218 1.00 0.00 H new ATOM 0 HA PHE A 108 -6.793 0.813 2.880 1.00 0.00 H new ATOM 0 HB2 PHE A 108 -8.609 -1.600 3.130 1.00 0.00 H new ATOM 0 HB3 PHE A 108 -8.855 -0.269 2.017 1.00 0.00 H new ATOM 0 HD1 PHE A 108 -7.199 0.139 0.196 1.00 0.00 H new ATOM 0 HD2 PHE A 108 -7.010 -3.344 2.644 1.00 0.00 H new ATOM 0 HE1 PHE A 108 -5.775 -0.953 -1.473 1.00 0.00 H new ATOM 0 HE2 PHE A 108 -5.581 -4.438 0.975 1.00 0.00 H new ATOM 0 HZ PHE A 108 -4.962 -3.246 -1.090 1.00 0.00 H new ATOM 644 N ALA A 109 -8.283 2.137 4.251 1.00 0.00 N ATOM 645 CA ALA A 109 -9.053 3.018 5.088 1.00 0.00 C ATOM 646 C ALA A 109 -10.526 2.828 4.831 1.00 0.00 C ATOM 647 O ALA A 109 -10.963 2.767 3.674 1.00 0.00 O ATOM 648 CB ALA A 109 -8.644 4.465 4.849 1.00 0.00 C ATOM 0 H ALA A 109 -7.731 2.621 3.543 1.00 0.00 H new ATOM 0 HA ALA A 109 -8.854 2.775 6.132 1.00 0.00 H new ATOM 0 HB1 ALA A 109 -9.235 5.121 5.489 1.00 0.00 H new ATOM 0 HB2 ALA A 109 -7.586 4.587 5.082 1.00 0.00 H new ATOM 0 HB3 ALA A 109 -8.818 4.724 3.805 1.00 0.00 H new ATOM 654 N GLY A 110 -11.269 2.665 5.890 1.00 0.00 N ATOM 655 CA GLY A 110 -12.682 2.484 5.781 1.00 0.00 C ATOM 656 C GLY A 110 -13.058 1.027 5.852 1.00 0.00 C ATOM 657 O GLY A 110 -13.922 0.639 6.641 1.00 0.00 O ATOM 0 H GLY A 110 -10.911 2.654 6.845 1.00 0.00 H new ATOM 0 HA2 GLY A 110 -13.183 3.030 6.581 1.00 0.00 H new ATOM 0 HA3 GLY A 110 -13.033 2.906 4.839 1.00 0.00 H new ATOM 661 N TYR A 111 -12.411 0.215 5.037 1.00 0.00 N ATOM 662 CA TYR A 111 -12.699 -1.209 5.006 1.00 0.00 C ATOM 663 C TYR A 111 -12.076 -1.908 6.194 1.00 0.00 C ATOM 664 O TYR A 111 -12.711 -2.734 6.839 1.00 0.00 O ATOM 665 CB TYR A 111 -12.184 -1.848 3.720 1.00 0.00 C ATOM 666 CG TYR A 111 -12.653 -1.159 2.478 1.00 0.00 C ATOM 667 CD1 TYR A 111 -13.903 -1.417 1.949 1.00 0.00 C ATOM 668 CD2 TYR A 111 -11.841 -0.245 1.837 1.00 0.00 C ATOM 669 CE1 TYR A 111 -14.335 -0.783 0.808 1.00 0.00 C ATOM 670 CE2 TYR A 111 -12.255 0.397 0.700 1.00 0.00 C ATOM 671 CZ TYR A 111 -13.502 0.130 0.181 1.00 0.00 C ATOM 672 OH TYR A 111 -13.915 0.774 -0.962 1.00 0.00 O ATOM 0 H TYR A 111 -11.683 0.515 4.388 1.00 0.00 H new ATOM 0 HA TYR A 111 -13.782 -1.322 5.047 1.00 0.00 H new ATOM 0 HB2 TYR A 111 -11.094 -1.848 3.736 1.00 0.00 H new ATOM 0 HB3 TYR A 111 -12.502 -2.890 3.689 1.00 0.00 H new ATOM 0 HD1 TYR A 111 -14.551 -2.128 2.440 1.00 0.00 H new ATOM 0 HD2 TYR A 111 -10.862 -0.032 2.239 1.00 0.00 H new ATOM 0 HE1 TYR A 111 -15.314 -0.994 0.404 1.00 0.00 H new ATOM 0 HE2 TYR A 111 -11.606 1.110 0.213 1.00 0.00 H new ATOM 0 HH TYR A 111 -13.234 0.672 -1.659 1.00 0.00 H new ATOM 682 N GLY A 112 -10.842 -1.562 6.498 1.00 0.00 N ATOM 683 CA GLY A 112 -10.159 -2.187 7.611 1.00 0.00 C ATOM 684 C GLY A 112 -9.336 -3.381 7.183 1.00 0.00 C ATOM 685 O GLY A 112 -8.725 -4.057 8.017 1.00 0.00 O ATOM 0 H GLY A 112 -10.297 -0.860 5.997 1.00 0.00 H new ATOM 0 HA2 GLY A 112 -9.510 -1.456 8.093 1.00 0.00 H new ATOM 0 HA3 GLY A 112 -10.892 -2.501 8.354 1.00 0.00 H new ATOM 689 N ASN A 113 -9.316 -3.651 5.892 1.00 0.00 N ATOM 690 CA ASN A 113 -8.516 -4.752 5.368 1.00 0.00 C ATOM 691 C ASN A 113 -7.077 -4.357 5.343 1.00 0.00 C ATOM 692 O ASN A 113 -6.760 -3.178 5.230 1.00 0.00 O ATOM 693 CB ASN A 113 -8.903 -5.177 3.954 1.00 0.00 C ATOM 694 CG ASN A 113 -10.243 -5.862 3.804 1.00 0.00 C ATOM 695 OD1 ASN A 113 -11.230 -5.548 4.479 1.00 0.00 O ATOM 696 ND2 ASN A 113 -10.280 -6.814 2.917 1.00 0.00 N ATOM 0 H ASN A 113 -9.839 -3.130 5.188 1.00 0.00 H new ATOM 0 HA ASN A 113 -8.701 -5.596 6.033 1.00 0.00 H new ATOM 0 HB2 ASN A 113 -8.898 -4.292 3.317 1.00 0.00 H new ATOM 0 HB3 ASN A 113 -8.132 -5.847 3.575 1.00 0.00 H new ATOM 0 HD21 ASN A 113 -11.145 -7.331 2.759 1.00 0.00 H new ATOM 0 HD22 ASN A 113 -9.444 -7.043 2.380 1.00 0.00 H new ATOM 703 N ALA A 114 -6.216 -5.312 5.402 1.00 0.00 N ATOM 704 CA ALA A 114 -4.804 -5.049 5.431 1.00 0.00 C ATOM 705 C ALA A 114 -4.071 -6.080 4.626 1.00 0.00 C ATOM 706 O ALA A 114 -4.418 -7.260 4.673 1.00 0.00 O ATOM 707 CB ALA A 114 -4.310 -5.051 6.859 1.00 0.00 C ATOM 0 H ALA A 114 -6.462 -6.301 5.432 1.00 0.00 H new ATOM 0 HA ALA A 114 -4.616 -4.068 4.995 1.00 0.00 H new ATOM 0 HB1 ALA A 114 -3.239 -4.851 6.874 1.00 0.00 H new ATOM 0 HB2 ALA A 114 -4.831 -4.279 7.425 1.00 0.00 H new ATOM 0 HB3 ALA A 114 -4.504 -6.024 7.310 1.00 0.00 H new ATOM 713 N GLU A 115 -3.088 -5.651 3.873 1.00 0.00 N ATOM 714 CA GLU A 115 -2.301 -6.553 3.067 1.00 0.00 C ATOM 715 C GLU A 115 -0.897 -5.997 2.853 1.00 0.00 C ATOM 716 O GLU A 115 -0.651 -4.805 3.089 1.00 0.00 O ATOM 717 CB GLU A 115 -3.002 -6.852 1.732 1.00 0.00 C ATOM 718 CG GLU A 115 -3.198 -5.676 0.807 1.00 0.00 C ATOM 719 CD GLU A 115 -3.908 -6.111 -0.462 1.00 0.00 C ATOM 720 OE1 GLU A 115 -5.138 -6.336 -0.436 1.00 0.00 O ATOM 721 OE2 GLU A 115 -3.232 -6.311 -1.490 1.00 0.00 O ATOM 0 H GLU A 115 -2.811 -4.672 3.801 1.00 0.00 H new ATOM 0 HA GLU A 115 -2.205 -7.498 3.602 1.00 0.00 H new ATOM 0 HB2 GLU A 115 -2.425 -7.611 1.204 1.00 0.00 H new ATOM 0 HB3 GLU A 115 -3.979 -7.286 1.947 1.00 0.00 H new ATOM 0 HG2 GLU A 115 -3.780 -4.903 1.310 1.00 0.00 H new ATOM 0 HG3 GLU A 115 -2.232 -5.237 0.558 1.00 0.00 H new ATOM 728 N VAL A 116 0.016 -6.856 2.446 1.00 0.00 N ATOM 729 CA VAL A 116 1.378 -6.455 2.159 1.00 0.00 C ATOM 730 C VAL A 116 1.506 -6.251 0.663 1.00 0.00 C ATOM 731 O VAL A 116 1.271 -7.169 -0.120 1.00 0.00 O ATOM 732 CB VAL A 116 2.416 -7.516 2.632 1.00 0.00 C ATOM 733 CG1 VAL A 116 3.842 -7.055 2.347 1.00 0.00 C ATOM 734 CG2 VAL A 116 2.248 -7.809 4.110 1.00 0.00 C ATOM 0 H VAL A 116 -0.165 -7.850 2.305 1.00 0.00 H new ATOM 0 HA VAL A 116 1.590 -5.534 2.702 1.00 0.00 H new ATOM 0 HB VAL A 116 2.233 -8.432 2.070 1.00 0.00 H new ATOM 0 HG11 VAL A 116 4.545 -7.815 2.688 1.00 0.00 H new ATOM 0 HG12 VAL A 116 3.967 -6.899 1.275 1.00 0.00 H new ATOM 0 HG13 VAL A 116 4.034 -6.121 2.874 1.00 0.00 H new ATOM 0 HG21 VAL A 116 2.983 -8.552 4.419 1.00 0.00 H new ATOM 0 HG22 VAL A 116 2.396 -6.893 4.682 1.00 0.00 H new ATOM 0 HG23 VAL A 116 1.244 -8.193 4.293 1.00 0.00 H new ATOM 744 N THR A 117 1.856 -5.078 0.275 1.00 0.00 N ATOM 745 CA THR A 117 1.942 -4.723 -1.115 1.00 0.00 C ATOM 746 C THR A 117 3.251 -3.973 -1.369 1.00 0.00 C ATOM 747 O THR A 117 3.722 -3.228 -0.500 1.00 0.00 O ATOM 748 CB THR A 117 0.698 -3.891 -1.549 1.00 0.00 C ATOM 749 OG1 THR A 117 0.697 -3.653 -2.959 1.00 0.00 O ATOM 750 CG2 THR A 117 0.630 -2.576 -0.813 1.00 0.00 C ATOM 0 H THR A 117 2.096 -4.320 0.914 1.00 0.00 H new ATOM 0 HA THR A 117 1.945 -5.628 -1.723 1.00 0.00 H new ATOM 0 HB THR A 117 -0.182 -4.481 -1.292 1.00 0.00 H new ATOM 0 HG1 THR A 117 -0.096 -3.131 -3.202 1.00 0.00 H new ATOM 0 HG21 THR A 117 -0.249 -2.021 -1.140 1.00 0.00 H new ATOM 0 HG22 THR A 117 0.564 -2.762 0.259 1.00 0.00 H new ATOM 0 HG23 THR A 117 1.526 -1.993 -1.026 1.00 0.00 H new ATOM 758 N PRO A 118 3.913 -4.225 -2.503 1.00 0.00 N ATOM 759 CA PRO A 118 5.158 -3.579 -2.820 1.00 0.00 C ATOM 760 C PRO A 118 4.979 -2.088 -2.990 1.00 0.00 C ATOM 761 O PRO A 118 3.931 -1.624 -3.449 1.00 0.00 O ATOM 762 CB PRO A 118 5.592 -4.219 -4.133 1.00 0.00 C ATOM 763 CG PRO A 118 4.344 -4.731 -4.728 1.00 0.00 C ATOM 764 CD PRO A 118 3.464 -5.110 -3.579 1.00 0.00 C ATOM 0 HA PRO A 118 5.895 -3.703 -2.026 1.00 0.00 H new ATOM 0 HB2 PRO A 118 6.074 -3.493 -4.787 1.00 0.00 H new ATOM 0 HB3 PRO A 118 6.309 -5.022 -3.964 1.00 0.00 H new ATOM 0 HG2 PRO A 118 3.869 -3.973 -5.350 1.00 0.00 H new ATOM 0 HG3 PRO A 118 4.541 -5.591 -5.368 1.00 0.00 H new ATOM 0 HD2 PRO A 118 2.410 -4.957 -3.812 1.00 0.00 H new ATOM 0 HD3 PRO A 118 3.582 -6.160 -3.312 1.00 0.00 H new ATOM 772 N LEU A 119 5.994 -1.352 -2.617 1.00 0.00 N ATOM 773 CA LEU A 119 6.030 0.109 -2.733 1.00 0.00 C ATOM 774 C LEU A 119 5.728 0.563 -4.170 1.00 0.00 C ATOM 775 O LEU A 119 5.241 1.669 -4.393 1.00 0.00 O ATOM 776 CB LEU A 119 7.399 0.645 -2.299 1.00 0.00 C ATOM 777 CG LEU A 119 7.912 0.197 -0.926 1.00 0.00 C ATOM 778 CD1 LEU A 119 9.222 0.878 -0.603 1.00 0.00 C ATOM 779 CD2 LEU A 119 6.885 0.437 0.169 1.00 0.00 C ATOM 0 H LEU A 119 6.844 -1.746 -2.214 1.00 0.00 H new ATOM 0 HA LEU A 119 5.259 0.512 -2.076 1.00 0.00 H new ATOM 0 HB2 LEU A 119 8.133 0.350 -3.049 1.00 0.00 H new ATOM 0 HB3 LEU A 119 7.356 1.734 -2.307 1.00 0.00 H new ATOM 0 HG LEU A 119 8.083 -0.878 -0.972 1.00 0.00 H new ATOM 0 HD11 LEU A 119 9.572 0.548 0.375 1.00 0.00 H new ATOM 0 HD12 LEU A 119 9.963 0.619 -1.359 1.00 0.00 H new ATOM 0 HD13 LEU A 119 9.077 1.958 -0.592 1.00 0.00 H new ATOM 0 HD21 LEU A 119 7.289 0.106 1.126 1.00 0.00 H new ATOM 0 HD22 LEU A 119 6.652 1.500 0.222 1.00 0.00 H new ATOM 0 HD23 LEU A 119 5.977 -0.123 -0.055 1.00 0.00 H new ATOM 791 N LEU A 120 6.022 -0.310 -5.133 1.00 0.00 N ATOM 792 CA LEU A 120 5.777 -0.040 -6.543 1.00 0.00 C ATOM 793 C LEU A 120 4.271 0.013 -6.843 1.00 0.00 C ATOM 794 O LEU A 120 3.840 0.607 -7.823 1.00 0.00 O ATOM 795 CB LEU A 120 6.516 -1.085 -7.430 1.00 0.00 C ATOM 796 CG LEU A 120 5.952 -2.520 -7.492 1.00 0.00 C ATOM 797 CD1 LEU A 120 4.910 -2.644 -8.589 1.00 0.00 C ATOM 798 CD2 LEU A 120 7.068 -3.536 -7.676 1.00 0.00 C ATOM 0 H LEU A 120 6.437 -1.224 -4.954 1.00 0.00 H new ATOM 0 HA LEU A 120 6.180 0.943 -6.786 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.547 -0.695 -8.448 1.00 0.00 H new ATOM 0 HB3 LEU A 120 7.547 -1.148 -7.081 1.00 0.00 H new ATOM 0 HG LEU A 120 5.463 -2.733 -6.541 1.00 0.00 H new ATOM 0 HD11 LEU A 120 4.527 -3.664 -8.613 1.00 0.00 H new ATOM 0 HD12 LEU A 120 4.090 -1.953 -8.392 1.00 0.00 H new ATOM 0 HD13 LEU A 120 5.364 -2.404 -9.551 1.00 0.00 H new ATOM 0 HD21 LEU A 120 6.644 -4.539 -7.717 1.00 0.00 H new ATOM 0 HD22 LEU A 120 7.599 -3.329 -8.605 1.00 0.00 H new ATOM 0 HD23 LEU A 120 7.762 -3.469 -6.838 1.00 0.00 H new ATOM 810 N ASN A 121 3.479 -0.600 -5.979 1.00 0.00 N ATOM 811 CA ASN A 121 2.031 -0.638 -6.160 1.00 0.00 C ATOM 812 C ASN A 121 1.370 0.489 -5.437 1.00 0.00 C ATOM 813 O ASN A 121 0.220 0.826 -5.717 1.00 0.00 O ATOM 814 CB ASN A 121 1.431 -1.978 -5.711 1.00 0.00 C ATOM 815 CG ASN A 121 1.579 -3.075 -6.739 1.00 0.00 C ATOM 816 OD1 ASN A 121 1.633 -4.292 -6.296 1.00 0.00 O flip ATOM 817 ND2 ASN A 121 1.603 -2.823 -7.941 1.00 0.00 N flip ATOM 0 H ASN A 121 3.812 -1.080 -5.143 1.00 0.00 H new ATOM 0 HA ASN A 121 1.843 -0.529 -7.228 1.00 0.00 H new ATOM 0 HB2 ASN A 121 1.912 -2.291 -4.784 1.00 0.00 H new ATOM 0 HB3 ASN A 121 0.373 -1.838 -5.489 1.00 0.00 H new ATOM 0 HD21 ASN A 121 1.559 -1.855 -8.260 1.00 0.00 H new ATOM 0 HD22 ASN A 121 1.667 -3.582 -8.620 1.00 0.00 H new ATOM 824 N LEU A 122 2.084 1.072 -4.507 1.00 0.00 N ATOM 825 CA LEU A 122 1.556 2.176 -3.756 1.00 0.00 C ATOM 826 C LEU A 122 1.616 3.438 -4.587 1.00 0.00 C ATOM 827 O LEU A 122 2.664 3.805 -5.125 1.00 0.00 O ATOM 828 CB LEU A 122 2.325 2.357 -2.450 1.00 0.00 C ATOM 829 CG LEU A 122 2.288 1.176 -1.484 1.00 0.00 C ATOM 830 CD1 LEU A 122 3.070 1.478 -0.225 1.00 0.00 C ATOM 831 CD2 LEU A 122 0.863 0.823 -1.140 1.00 0.00 C ATOM 0 H LEU A 122 3.033 0.798 -4.254 1.00 0.00 H new ATOM 0 HA LEU A 122 0.516 1.966 -3.508 1.00 0.00 H new ATOM 0 HB2 LEU A 122 3.366 2.572 -2.691 1.00 0.00 H new ATOM 0 HB3 LEU A 122 1.929 3.233 -1.937 1.00 0.00 H new ATOM 0 HG LEU A 122 2.754 0.323 -1.977 1.00 0.00 H new ATOM 0 HD11 LEU A 122 3.027 0.619 0.445 1.00 0.00 H new ATOM 0 HD12 LEU A 122 4.109 1.685 -0.483 1.00 0.00 H new ATOM 0 HD13 LEU A 122 2.639 2.348 0.271 1.00 0.00 H new ATOM 0 HD21 LEU A 122 0.854 -0.021 -0.450 1.00 0.00 H new ATOM 0 HD22 LEU A 122 0.379 1.680 -0.672 1.00 0.00 H new ATOM 0 HD23 LEU A 122 0.325 0.555 -2.049 1.00 0.00 H new ATOM 843 N LYS A 123 0.501 4.079 -4.697 1.00 0.00 N ATOM 844 CA LYS A 123 0.359 5.292 -5.457 1.00 0.00 C ATOM 845 C LYS A 123 0.035 6.407 -4.478 1.00 0.00 C ATOM 846 O LYS A 123 -0.454 6.128 -3.389 1.00 0.00 O ATOM 847 CB LYS A 123 -0.791 5.129 -6.471 1.00 0.00 C ATOM 848 CG LYS A 123 -0.714 3.863 -7.328 1.00 0.00 C ATOM 849 CD LYS A 123 0.543 3.818 -8.192 1.00 0.00 C ATOM 850 CE LYS A 123 0.628 2.515 -8.987 1.00 0.00 C ATOM 851 NZ LYS A 123 -0.536 2.328 -9.881 1.00 0.00 N ATOM 0 H LYS A 123 -0.364 3.772 -4.252 1.00 0.00 H new ATOM 0 HA LYS A 123 1.273 5.520 -6.005 1.00 0.00 H new ATOM 0 HB2 LYS A 123 -1.737 5.128 -5.930 1.00 0.00 H new ATOM 0 HB3 LYS A 123 -0.802 5.997 -7.130 1.00 0.00 H new ATOM 0 HG2 LYS A 123 -0.737 2.987 -6.680 1.00 0.00 H new ATOM 0 HG3 LYS A 123 -1.594 3.808 -7.969 1.00 0.00 H new ATOM 0 HD2 LYS A 123 0.545 4.665 -8.878 1.00 0.00 H new ATOM 0 HD3 LYS A 123 1.425 3.918 -7.559 1.00 0.00 H new ATOM 0 HE2 LYS A 123 1.543 2.512 -9.579 1.00 0.00 H new ATOM 0 HE3 LYS A 123 0.692 1.674 -8.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 123 -0.358 1.526 -10.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 123 -1.384 2.135 -9.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 123 -0.685 3.191 -10.442 1.00 0.00 H new ATOM 865 N PRO A 124 0.325 7.655 -4.798 1.00 0.00 N ATOM 866 CA PRO A 124 -0.024 8.773 -3.925 1.00 0.00 C ATOM 867 C PRO A 124 -1.540 9.046 -3.942 1.00 0.00 C ATOM 868 O PRO A 124 -2.224 8.797 -4.958 1.00 0.00 O ATOM 869 CB PRO A 124 0.764 9.940 -4.517 1.00 0.00 C ATOM 870 CG PRO A 124 0.929 9.591 -5.954 1.00 0.00 C ATOM 871 CD PRO A 124 1.040 8.098 -6.014 1.00 0.00 C ATOM 0 HA PRO A 124 0.217 8.588 -2.878 1.00 0.00 H new ATOM 0 HB2 PRO A 124 0.228 10.882 -4.397 1.00 0.00 H new ATOM 0 HB3 PRO A 124 1.729 10.057 -4.024 1.00 0.00 H new ATOM 0 HG2 PRO A 124 0.079 9.942 -6.539 1.00 0.00 H new ATOM 0 HG3 PRO A 124 1.819 10.064 -6.369 1.00 0.00 H new ATOM 0 HD2 PRO A 124 0.583 7.697 -6.918 1.00 0.00 H new ATOM 0 HD3 PRO A 124 2.080 7.771 -6.011 1.00 0.00 H new ATOM 879 N VAL A 125 -2.065 9.523 -2.821 1.00 0.00 N ATOM 880 CA VAL A 125 -3.491 9.791 -2.693 1.00 0.00 C ATOM 881 C VAL A 125 -3.850 11.074 -3.401 1.00 0.00 C ATOM 882 O VAL A 125 -3.664 12.172 -2.869 1.00 0.00 O ATOM 883 CB VAL A 125 -3.961 9.868 -1.212 1.00 0.00 C ATOM 884 CG1 VAL A 125 -5.464 10.086 -1.125 1.00 0.00 C ATOM 885 CG2 VAL A 125 -3.590 8.620 -0.466 1.00 0.00 C ATOM 0 H VAL A 125 -1.522 9.733 -1.984 1.00 0.00 H new ATOM 0 HA VAL A 125 -4.007 8.950 -3.157 1.00 0.00 H new ATOM 0 HB VAL A 125 -3.456 10.718 -0.754 1.00 0.00 H new ATOM 0 HG11 VAL A 125 -5.764 10.136 -0.078 1.00 0.00 H new ATOM 0 HG12 VAL A 125 -5.726 11.020 -1.622 1.00 0.00 H new ATOM 0 HG13 VAL A 125 -5.980 9.259 -1.612 1.00 0.00 H new ATOM 0 HG21 VAL A 125 -3.930 8.699 0.567 1.00 0.00 H new ATOM 0 HG22 VAL A 125 -4.063 7.759 -0.939 1.00 0.00 H new ATOM 0 HG23 VAL A 125 -2.507 8.494 -0.483 1.00 0.00 H new ATOM 895 N GLU A 126 -4.313 10.936 -4.594 1.00 0.00 N ATOM 896 CA GLU A 126 -4.712 12.056 -5.370 1.00 0.00 C ATOM 897 C GLU A 126 -6.193 12.320 -5.189 1.00 0.00 C ATOM 898 O GLU A 126 -7.037 11.491 -5.530 1.00 0.00 O ATOM 899 CB GLU A 126 -4.349 11.856 -6.837 1.00 0.00 C ATOM 900 CG GLU A 126 -4.905 10.599 -7.479 1.00 0.00 C ATOM 901 CD GLU A 126 -4.546 10.528 -8.917 1.00 0.00 C ATOM 902 OE1 GLU A 126 -5.283 11.100 -9.754 1.00 0.00 O ATOM 903 OE2 GLU A 126 -3.501 9.954 -9.246 1.00 0.00 O ATOM 0 H GLU A 126 -4.426 10.036 -5.061 1.00 0.00 H new ATOM 0 HA GLU A 126 -4.171 12.936 -5.021 1.00 0.00 H new ATOM 0 HB2 GLU A 126 -4.702 12.719 -7.402 1.00 0.00 H new ATOM 0 HB3 GLU A 126 -3.263 11.839 -6.926 1.00 0.00 H new ATOM 0 HG2 GLU A 126 -4.518 9.721 -6.961 1.00 0.00 H new ATOM 0 HG3 GLU A 126 -5.989 10.581 -7.371 1.00 0.00 H new ATOM 910 N GLU A 127 -6.508 13.449 -4.636 1.00 0.00 N ATOM 911 CA GLU A 127 -7.889 13.808 -4.403 1.00 0.00 C ATOM 912 C GLU A 127 -8.324 14.888 -5.380 1.00 0.00 C ATOM 913 O GLU A 127 -9.396 15.495 -5.244 1.00 0.00 O ATOM 914 CB GLU A 127 -8.079 14.244 -2.953 1.00 0.00 C ATOM 915 CG GLU A 127 -7.735 13.158 -1.938 1.00 0.00 C ATOM 916 CD GLU A 127 -8.671 11.964 -1.994 1.00 0.00 C ATOM 917 OE1 GLU A 127 -8.551 11.120 -2.902 1.00 0.00 O ATOM 918 OE2 GLU A 127 -9.550 11.848 -1.117 1.00 0.00 O ATOM 0 H GLU A 127 -5.830 14.148 -4.333 1.00 0.00 H new ATOM 0 HA GLU A 127 -8.523 12.938 -4.573 1.00 0.00 H new ATOM 0 HB2 GLU A 127 -7.458 15.119 -2.761 1.00 0.00 H new ATOM 0 HB3 GLU A 127 -9.115 14.551 -2.807 1.00 0.00 H new ATOM 0 HG2 GLU A 127 -6.714 12.819 -2.112 1.00 0.00 H new ATOM 0 HG3 GLU A 127 -7.763 13.586 -0.936 1.00 0.00 H new ATOM 925 N GLY A 128 -7.509 15.081 -6.378 1.00 0.00 N ATOM 926 CA GLY A 128 -7.748 16.055 -7.386 1.00 0.00 C ATOM 927 C GLY A 128 -6.551 16.141 -8.277 1.00 0.00 C ATOM 928 O GLY A 128 -5.853 15.103 -8.433 1.00 0.00 O ATOM 929 OXT GLY A 128 -6.242 17.236 -8.789 1.00 0.00 O ATOM 0 H GLY A 128 -6.647 14.553 -6.509 1.00 0.00 H new ATOM 0 HA2 GLY A 128 -8.630 15.786 -7.967 1.00 0.00 H new ATOM 0 HA3 GLY A 128 -7.949 17.025 -6.931 1.00 0.00 H new TER 933 GLY A 128 HETATM 934 C1 DA2 A1129 -9.693 -2.209 -0.870 1.00 0.00 C HETATM 935 C2 DA2 A1129 -9.980 -3.869 0.973 1.00 0.00 C HETATM 936 N DA2 A1129 -14.009 -6.530 4.470 1.00 0.00 N HETATM 937 CA DA2 A1129 -14.484 -6.665 3.091 1.00 0.00 C HETATM 938 CB DA2 A1129 -14.052 -5.461 2.253 1.00 0.00 C HETATM 939 CG DA2 A1129 -14.348 -5.607 0.765 1.00 0.00 C HETATM 940 CD DA2 A1129 -13.936 -4.380 0.011 1.00 0.00 C HETATM 941 NE DA2 A1129 -12.530 -4.094 0.223 1.00 0.00 N HETATM 942 CZ DA2 A1129 -11.798 -3.262 -0.466 1.00 0.00 C HETATM 943 NH2 DA2 A1129 -12.297 -2.577 -1.467 1.00 0.00 N HETATM 944 NH1 DA2 A1129 -10.543 -3.117 -0.139 1.00 0.00 N HETATM 945 C DA2 A1129 -13.914 -7.937 2.503 1.00 0.00 C HETATM 946 O DA2 A1129 -14.687 -8.822 2.101 1.00 0.00 O HETATM 947 OXT DA2 A1129 -12.673 -8.077 2.464 1.00 0.00 O HETATM 0 HNH2 DA2 A1129 -12.115 -3.070 -2.341 1.00 0.00 H new HETATM 0 HCG2 DA2 A1129 -13.821 -6.475 0.369 1.00 0.00 H new HETATM 0 HCG1 DA2 A1129 -15.413 -5.787 0.619 1.00 0.00 H new HETATM 0 HCD2 DA2 A1129 -14.127 -4.520 -1.053 1.00 0.00 H new HETATM 0 HCD1 DA2 A1129 -14.537 -3.530 0.334 1.00 0.00 H new HETATM 0 HCB2 DA2 A1129 -14.556 -4.570 2.628 1.00 0.00 H new HETATM 0 HCB1 DA2 A1129 -12.982 -5.302 2.387 1.00 0.00 H new HETATM 0 HC23 DA2 A1129 -9.161 -4.491 0.614 1.00 0.00 H new HETATM 0 HC22 DA2 A1129 -9.606 -3.177 1.728 1.00 0.00 H new HETATM 0 HC21 DA2 A1129 -10.751 -4.502 1.412 1.00 0.00 H new HETATM 0 HC13 DA2 A1129 -9.307 -1.447 -0.193 1.00 0.00 H new HETATM 0 HC12 DA2 A1129 -8.861 -2.761 -1.307 1.00 0.00 H new HETATM 0 HC11 DA2 A1129 -10.268 -1.731 -1.663 1.00 0.00 H new HETATM 0 HXT DA2 A1129 -12.454 -8.954 2.085 1.00 0.00 H new HETATM 0 HNE DA2 A1129 -12.069 -4.592 0.985 1.00 0.00 H new HETATM 0 HN2 DA2 A1129 -14.218 -7.257 5.155 1.00 0.00 H new HETATM 0 HN1 DA2 A1129 -13.469 -5.709 4.746 1.00 0.00 H new HETATM 0 HCA DA2 A1129 -15.573 -6.708 3.086 1.00 0.00 H new