USER MOD reduce.3.24.130724 H: found=0, std=0, add=571, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 569 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 67 CYS SG : rot 140:sc= -1.14 USER MOD Set 1.2: A 72 MET CE :methyl -171:sc= -4.16! (180deg=-4.94!) USER MOD Set 2.1: A 36 GLN : amide:sc= 0.0192 K(o=-7.4,f=-9.7!) USER MOD Set 2.2: A 39 ASN :FLIP amide:sc= -7.41! C(o=-9.5!,f=-7.4!) USER MOD Set 3.1: A 34 SER OG : rot 176:sc= 0.826 USER MOD Set 3.2: A 41 TYR OH : rot -54:sc= -0.949! USER MOD Set 4.1: A 18 HIS : no HE2:sc= -4.35! C(o=-9.7!,f=-13!) USER MOD Set 4.2: A 19 TYR OH : rot 114:sc= -5.37! USER MOD Set 5.1: A 11 ASN :FLIP amide:sc= -4.17! C(o=-5.8!,f=-5.2!) USER MOD Set 5.2: A 54 ASN : amide:sc= -1.05 K(o=-5.2,f=-5.8!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -134:sc= -0.0214 (180deg=-0.362) USER MOD Single : A 2 LYS NZ :NH3+ 162:sc= -0.115 (180deg=-0.635) USER MOD Single : A 4 THR OG1 : rot -25:sc= 0.3 USER MOD Single : A 6 TYR OH : rot 115:sc= -0.0331 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc=-0.00592 USER MOD Single : A 17 TYR OH : rot -84:sc= 0.388 USER MOD Single : A 23 SER OG : rot 148:sc= -4.76! USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 169:sc= -1.58 (180deg=-1.78) USER MOD Single : A 38 HIS : no HD1:sc= -0.0385 X(o=-0.038,f=-0.27) USER MOD Single : A 42 MET CE :methyl -161:sc= -0.158 (180deg=-0.786) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.147 USER MOD Single : A 47 ASN : amide:sc= -0.319 K(o=-0.32,f=-1) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 173:sc= -2.7! (180deg=-3.37!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot -42:sc= -1.7! USER MOD Single : A 60 GLN :FLIP amide:sc= -0.348! C(o=-12!,f=-0.35!) USER MOD Single : A 66 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0506) USER MOD Single : A 68 TYR OH : rot 173:sc= -7.29! USER MOD Single : A 73 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.305 -19.771 -11.826 1.00 0.00 N ATOM 2 CA MET A 1 -5.358 -20.937 -12.739 1.00 0.00 C ATOM 3 C MET A 1 -6.287 -20.636 -13.916 1.00 0.00 C ATOM 4 O MET A 1 -5.910 -19.947 -14.843 1.00 0.00 O ATOM 5 CB MET A 1 -5.892 -22.168 -11.983 1.00 0.00 C ATOM 6 CG MET A 1 -4.906 -22.539 -10.872 1.00 0.00 C ATOM 7 SD MET A 1 -3.199 -22.896 -11.358 1.00 0.00 S ATOM 8 CE MET A 1 -2.460 -22.746 -9.713 1.00 0.00 C ATOM 0 H1 MET A 1 -4.316 -19.575 -11.571 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.712 -18.940 -12.301 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.850 -19.979 -10.965 1.00 0.00 H new ATOM 0 HA MET A 1 -4.353 -21.139 -13.108 1.00 0.00 H new ATOM 0 HB2 MET A 1 -6.873 -21.953 -11.559 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.018 -23.005 -12.669 1.00 0.00 H new ATOM 0 HG2 MET A 1 -4.887 -21.721 -10.152 1.00 0.00 H new ATOM 0 HG3 MET A 1 -5.298 -23.413 -10.352 1.00 0.00 H new ATOM 0 HE1 MET A 1 -1.388 -22.931 -9.778 1.00 0.00 H new ATOM 0 HE2 MET A 1 -2.633 -21.741 -9.327 1.00 0.00 H new ATOM 0 HE3 MET A 1 -2.914 -23.475 -9.042 1.00 0.00 H new ATOM 20 N LYS A 2 -7.486 -21.156 -13.859 1.00 0.00 N ATOM 21 CA LYS A 2 -8.442 -20.905 -14.967 1.00 0.00 C ATOM 22 C LYS A 2 -9.014 -19.493 -14.874 1.00 0.00 C ATOM 23 O LYS A 2 -8.363 -18.589 -14.388 1.00 0.00 O ATOM 24 CB LYS A 2 -9.594 -21.918 -14.850 1.00 0.00 C ATOM 25 CG LYS A 2 -9.018 -23.336 -14.819 1.00 0.00 C ATOM 26 CD LYS A 2 -10.156 -24.335 -14.592 1.00 0.00 C ATOM 27 CE LYS A 2 -9.595 -25.758 -14.645 1.00 0.00 C ATOM 28 NZ LYS A 2 -8.464 -25.909 -13.688 1.00 0.00 N ATOM 0 H LYS A 2 -7.838 -21.738 -13.099 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.924 -21.010 -15.920 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.171 -21.727 -13.945 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.277 -21.809 -15.692 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.507 -23.555 -15.757 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -8.277 -23.423 -14.024 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.628 -24.153 -13.627 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -10.926 -24.206 -15.353 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -10.381 -26.474 -14.404 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.256 -25.984 -15.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.295 -26.919 -13.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.607 -25.481 -14.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.699 -25.432 -12.794 1.00 0.00 H new ATOM 42 N GLU A 3 -10.226 -19.326 -15.343 1.00 0.00 N ATOM 43 CA GLU A 3 -10.854 -17.978 -15.287 1.00 0.00 C ATOM 44 C GLU A 3 -10.634 -17.337 -13.920 1.00 0.00 C ATOM 45 O GLU A 3 -11.252 -17.724 -12.948 1.00 0.00 O ATOM 46 CB GLU A 3 -12.369 -18.140 -15.514 1.00 0.00 C ATOM 47 CG GLU A 3 -12.613 -18.818 -16.867 1.00 0.00 C ATOM 48 CD GLU A 3 -14.065 -19.300 -16.936 1.00 0.00 C ATOM 49 OE1 GLU A 3 -14.884 -18.491 -17.340 1.00 0.00 O ATOM 50 OE2 GLU A 3 -14.272 -20.449 -16.581 1.00 0.00 O ATOM 0 H GLU A 3 -10.800 -20.060 -15.758 1.00 0.00 H new ATOM 0 HA GLU A 3 -10.406 -17.343 -16.051 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -12.806 -18.736 -14.713 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -12.857 -17.166 -15.490 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -12.411 -18.119 -17.679 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -11.932 -19.660 -16.993 1.00 0.00 H new ATOM 57 N THR A 4 -9.758 -16.367 -13.866 1.00 0.00 N ATOM 58 CA THR A 4 -9.497 -15.704 -12.563 1.00 0.00 C ATOM 59 C THR A 4 -8.762 -14.388 -12.741 1.00 0.00 C ATOM 60 O THR A 4 -7.791 -14.310 -13.461 1.00 0.00 O ATOM 61 CB THR A 4 -8.602 -16.631 -11.724 1.00 0.00 C ATOM 62 OG1 THR A 4 -9.354 -17.810 -11.535 1.00 0.00 O ATOM 63 CG2 THR A 4 -8.396 -16.071 -10.307 1.00 0.00 C ATOM 0 H THR A 4 -9.221 -16.012 -14.658 1.00 0.00 H new ATOM 0 HA THR A 4 -10.454 -15.508 -12.080 1.00 0.00 H new ATOM 0 HB THR A 4 -7.642 -16.760 -12.223 1.00 0.00 H new ATOM 0 HG1 THR A 4 -10.310 -17.602 -11.599 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.759 -16.748 -9.737 1.00 0.00 H new ATOM 0 HG22 THR A 4 -7.921 -15.092 -10.368 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.361 -15.976 -9.809 1.00 0.00 H new ATOM 71 N ARG A 5 -9.257 -13.360 -12.097 1.00 0.00 N ATOM 72 CA ARG A 5 -8.596 -12.028 -12.208 1.00 0.00 C ATOM 73 C ARG A 5 -7.680 -11.864 -11.014 1.00 0.00 C ATOM 74 O ARG A 5 -7.653 -12.710 -10.142 1.00 0.00 O ATOM 75 CB ARG A 5 -9.674 -10.911 -12.208 1.00 0.00 C ATOM 76 CG ARG A 5 -10.931 -11.408 -12.931 1.00 0.00 C ATOM 77 CD ARG A 5 -10.564 -11.849 -14.350 1.00 0.00 C ATOM 78 NE ARG A 5 -11.814 -11.909 -15.172 1.00 0.00 N ATOM 79 CZ ARG A 5 -12.200 -10.856 -15.845 1.00 0.00 C ATOM 80 NH1 ARG A 5 -12.792 -9.882 -15.208 1.00 0.00 N ATOM 81 NH2 ARG A 5 -11.978 -10.814 -17.128 1.00 0.00 N ATOM 0 H ARG A 5 -10.086 -13.387 -11.503 1.00 0.00 H new ATOM 0 HA ARG A 5 -8.025 -11.958 -13.134 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -9.919 -10.628 -11.184 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -9.288 -10.019 -12.701 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -11.373 -12.240 -12.383 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -11.679 -10.616 -12.967 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.854 -11.149 -14.792 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.078 -12.825 -14.329 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.363 -12.768 -15.207 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -12.947 -9.950 -14.202 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.100 -9.053 -15.716 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.511 -11.594 -17.590 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.272 -10.001 -17.670 1.00 0.00 H new ATOM 95 N TYR A 6 -6.943 -10.796 -10.974 1.00 0.00 N ATOM 96 CA TYR A 6 -6.018 -10.602 -9.811 1.00 0.00 C ATOM 97 C TYR A 6 -5.826 -9.123 -9.494 1.00 0.00 C ATOM 98 O TYR A 6 -6.419 -8.273 -10.129 1.00 0.00 O ATOM 99 CB TYR A 6 -4.664 -11.239 -10.194 1.00 0.00 C ATOM 100 CG TYR A 6 -4.926 -12.517 -11.018 1.00 0.00 C ATOM 101 CD1 TYR A 6 -5.191 -13.718 -10.391 1.00 0.00 C ATOM 102 CD2 TYR A 6 -4.922 -12.476 -12.400 1.00 0.00 C ATOM 103 CE1 TYR A 6 -5.448 -14.854 -11.128 1.00 0.00 C ATOM 104 CE2 TYR A 6 -5.176 -13.617 -13.135 1.00 0.00 C ATOM 105 CZ TYR A 6 -5.439 -14.814 -12.503 1.00 0.00 C ATOM 106 OH TYR A 6 -5.687 -15.956 -13.241 1.00 0.00 O ATOM 0 H TYR A 6 -6.933 -10.057 -11.677 1.00 0.00 H new ATOM 0 HA TYR A 6 -6.438 -11.069 -8.920 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -4.066 -10.534 -10.772 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -4.094 -11.480 -9.297 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.197 -13.768 -9.312 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.719 -11.545 -12.908 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.658 -15.784 -10.621 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.169 -13.572 -14.214 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.524 -15.848 -13.739 1.00 0.00 H new ATOM 116 N CYS A 7 -4.992 -8.828 -8.509 1.00 0.00 N ATOM 117 CA CYS A 7 -4.773 -7.400 -8.163 1.00 0.00 C ATOM 118 C CYS A 7 -4.443 -6.654 -9.410 1.00 0.00 C ATOM 119 O CYS A 7 -3.489 -6.975 -10.092 1.00 0.00 O ATOM 120 CB CYS A 7 -3.608 -7.268 -7.159 1.00 0.00 C ATOM 121 SG CYS A 7 -2.932 -5.636 -6.855 1.00 0.00 S ATOM 0 H CYS A 7 -4.472 -9.505 -7.951 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.675 -6.992 -7.707 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.944 -7.672 -6.204 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.795 -7.906 -7.507 1.00 0.00 H new ATOM 126 N ALA A 8 -5.233 -5.679 -9.704 1.00 0.00 N ATOM 127 CA ALA A 8 -4.985 -4.898 -10.912 1.00 0.00 C ATOM 128 C ALA A 8 -3.491 -4.607 -11.124 1.00 0.00 C ATOM 129 O ALA A 8 -3.058 -4.528 -12.250 1.00 0.00 O ATOM 130 CB ALA A 8 -5.752 -3.560 -10.814 1.00 0.00 C ATOM 0 H ALA A 8 -6.042 -5.392 -9.153 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.331 -5.486 -11.763 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.572 -2.971 -11.713 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.819 -3.759 -10.718 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.407 -3.006 -9.941 1.00 0.00 H new ATOM 136 N VAL A 9 -2.704 -4.523 -10.045 1.00 0.00 N ATOM 137 CA VAL A 9 -1.241 -4.229 -10.271 1.00 0.00 C ATOM 138 C VAL A 9 -0.314 -4.447 -9.054 1.00 0.00 C ATOM 139 O VAL A 9 0.838 -4.789 -9.230 1.00 0.00 O ATOM 140 CB VAL A 9 -1.164 -2.685 -10.575 1.00 0.00 C ATOM 141 CG1 VAL A 9 0.279 -2.133 -10.305 1.00 0.00 C ATOM 142 CG2 VAL A 9 -1.567 -2.389 -12.050 1.00 0.00 C ATOM 0 H VAL A 9 -2.999 -4.639 -9.075 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.903 -4.907 -11.055 1.00 0.00 H new ATOM 0 HB VAL A 9 -1.865 -2.183 -9.908 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.307 -1.065 -10.522 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.542 -2.298 -9.260 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.993 -2.652 -10.945 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -1.506 -1.317 -12.236 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.890 -2.913 -12.724 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.588 -2.730 -12.224 1.00 0.00 H new ATOM 152 N CYS A 10 -0.817 -4.260 -7.865 1.00 0.00 N ATOM 153 CA CYS A 10 0.091 -4.445 -6.637 1.00 0.00 C ATOM 154 C CYS A 10 0.015 -5.778 -5.821 1.00 0.00 C ATOM 155 O CYS A 10 0.462 -5.788 -4.692 1.00 0.00 O ATOM 156 CB CYS A 10 -0.162 -3.214 -5.680 1.00 0.00 C ATOM 157 SG CYS A 10 -1.869 -2.602 -5.470 1.00 0.00 S ATOM 0 H CYS A 10 -1.782 -3.995 -7.667 1.00 0.00 H new ATOM 0 HA CYS A 10 1.097 -4.505 -7.052 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.218 -3.479 -4.693 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.444 -2.384 -6.042 1.00 0.00 H new ATOM 162 N ASN A 11 -0.519 -6.871 -6.341 1.00 0.00 N ATOM 163 CA ASN A 11 -0.527 -8.089 -5.472 1.00 0.00 C ATOM 164 C ASN A 11 -0.902 -9.360 -6.238 1.00 0.00 C ATOM 165 O ASN A 11 -0.065 -9.948 -6.893 1.00 0.00 O ATOM 166 CB ASN A 11 -1.486 -7.850 -4.279 1.00 0.00 C ATOM 167 CG ASN A 11 -1.885 -9.176 -3.606 1.00 0.00 C ATOM 168 OD1 ASN A 11 -1.097 -10.208 -3.716 1.00 0.00 O flip ATOM 169 ND2 ASN A 11 -2.919 -9.276 -2.976 1.00 0.00 N flip ATOM 0 H ASN A 11 -0.925 -6.966 -7.272 1.00 0.00 H new ATOM 0 HA ASN A 11 0.486 -8.252 -5.105 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.005 -7.199 -3.548 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.380 -7.333 -4.627 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.541 -8.473 -2.886 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -3.165 -10.163 -2.538 1.00 0.00 H new ATOM 176 N ASP A 12 -2.145 -9.741 -6.174 1.00 0.00 N ATOM 177 CA ASP A 12 -2.570 -10.977 -6.890 1.00 0.00 C ATOM 178 C ASP A 12 -4.068 -11.211 -6.715 1.00 0.00 C ATOM 179 O ASP A 12 -4.825 -10.275 -6.579 1.00 0.00 O ATOM 180 CB ASP A 12 -1.812 -12.202 -6.287 1.00 0.00 C ATOM 181 CG ASP A 12 -1.766 -13.328 -7.323 1.00 0.00 C ATOM 182 OD1 ASP A 12 -2.636 -13.314 -8.178 1.00 0.00 O ATOM 183 OD2 ASP A 12 -0.862 -14.139 -7.201 1.00 0.00 O ATOM 0 H ASP A 12 -2.881 -9.256 -5.662 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.342 -10.860 -7.949 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.800 -11.914 -6.001 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.313 -12.545 -5.382 1.00 0.00 H new ATOM 188 N TYR A 13 -4.454 -12.482 -6.685 1.00 0.00 N ATOM 189 CA TYR A 13 -5.906 -12.833 -6.518 1.00 0.00 C ATOM 190 C TYR A 13 -6.676 -11.778 -5.750 1.00 0.00 C ATOM 191 O TYR A 13 -6.627 -11.706 -4.538 1.00 0.00 O ATOM 192 CB TYR A 13 -6.029 -14.138 -5.758 1.00 0.00 C ATOM 193 CG TYR A 13 -5.280 -15.259 -6.495 1.00 0.00 C ATOM 194 CD1 TYR A 13 -5.846 -15.895 -7.589 1.00 0.00 C ATOM 195 CD2 TYR A 13 -4.045 -15.682 -6.046 1.00 0.00 C ATOM 196 CE1 TYR A 13 -5.188 -16.937 -8.210 1.00 0.00 C ATOM 197 CE2 TYR A 13 -3.389 -16.722 -6.674 1.00 0.00 C ATOM 198 CZ TYR A 13 -3.956 -17.357 -7.760 1.00 0.00 C ATOM 199 OH TYR A 13 -3.297 -18.394 -8.387 1.00 0.00 O ATOM 0 H TYR A 13 -3.825 -13.280 -6.769 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.327 -12.910 -7.521 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.624 -14.021 -4.753 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.080 -14.405 -5.649 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.809 -15.573 -7.958 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.588 -15.196 -5.197 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.644 -17.428 -9.057 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.423 -17.042 -6.312 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.441 -18.557 -7.938 1.00 0.00 H new ATOM 209 N ALA A 14 -7.365 -10.989 -6.485 1.00 0.00 N ATOM 210 CA ALA A 14 -8.165 -9.912 -5.884 1.00 0.00 C ATOM 211 C ALA A 14 -9.406 -10.463 -5.207 1.00 0.00 C ATOM 212 O ALA A 14 -10.041 -11.374 -5.701 1.00 0.00 O ATOM 213 CB ALA A 14 -8.572 -8.942 -7.012 1.00 0.00 C ATOM 0 H ALA A 14 -7.412 -11.042 -7.503 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.576 -9.400 -5.123 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.168 -8.130 -6.596 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.677 -8.532 -7.480 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.159 -9.478 -7.758 1.00 0.00 H new ATOM 219 N SER A 15 -9.728 -9.896 -4.081 1.00 0.00 N ATOM 220 CA SER A 15 -10.931 -10.370 -3.343 1.00 0.00 C ATOM 221 C SER A 15 -12.193 -10.211 -4.185 1.00 0.00 C ATOM 222 O SER A 15 -13.178 -10.885 -3.959 1.00 0.00 O ATOM 223 CB SER A 15 -11.082 -9.535 -2.057 1.00 0.00 C ATOM 224 OG SER A 15 -12.430 -9.743 -1.652 1.00 0.00 O ATOM 0 H SER A 15 -9.216 -9.131 -3.641 1.00 0.00 H new ATOM 0 HA SER A 15 -10.802 -11.427 -3.110 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.382 -9.861 -1.288 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.882 -8.480 -2.243 1.00 0.00 H new ATOM 0 HG SER A 15 -12.606 -9.240 -0.830 1.00 0.00 H new ATOM 230 N GLY A 16 -12.145 -9.323 -5.145 1.00 0.00 N ATOM 231 CA GLY A 16 -13.351 -9.117 -6.010 1.00 0.00 C ATOM 232 C GLY A 16 -13.390 -7.686 -6.560 1.00 0.00 C ATOM 233 O GLY A 16 -12.376 -7.027 -6.667 1.00 0.00 O ATOM 0 H GLY A 16 -11.338 -8.739 -5.367 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -13.337 -9.828 -6.836 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -14.255 -9.315 -5.434 1.00 0.00 H new ATOM 237 N TYR A 17 -14.578 -7.239 -6.896 1.00 0.00 N ATOM 238 CA TYR A 17 -14.742 -5.854 -7.446 1.00 0.00 C ATOM 239 C TYR A 17 -15.196 -4.880 -6.341 1.00 0.00 C ATOM 240 O TYR A 17 -16.240 -5.053 -5.747 1.00 0.00 O ATOM 241 CB TYR A 17 -15.837 -5.929 -8.576 1.00 0.00 C ATOM 242 CG TYR A 17 -15.279 -5.427 -9.932 1.00 0.00 C ATOM 243 CD1 TYR A 17 -14.050 -5.861 -10.414 1.00 0.00 C ATOM 244 CD2 TYR A 17 -16.016 -4.547 -10.701 1.00 0.00 C ATOM 245 CE1 TYR A 17 -13.579 -5.418 -11.636 1.00 0.00 C ATOM 246 CE2 TYR A 17 -15.542 -4.109 -11.920 1.00 0.00 C ATOM 247 CZ TYR A 17 -14.321 -4.541 -12.396 1.00 0.00 C ATOM 248 OH TYR A 17 -13.849 -4.098 -13.614 1.00 0.00 O ATOM 0 H TYR A 17 -15.442 -7.774 -6.813 1.00 0.00 H new ATOM 0 HA TYR A 17 -13.794 -5.488 -7.841 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -16.185 -6.957 -8.681 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -16.700 -5.328 -8.290 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.458 -6.550 -9.829 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -16.974 -4.198 -10.344 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -12.621 -5.762 -11.998 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -16.132 -3.421 -12.508 1.00 0.00 H new ATOM 0 HH TYR A 17 -13.244 -3.340 -13.474 1.00 0.00 H new ATOM 258 N HIS A 18 -14.385 -3.875 -6.095 1.00 0.00 N ATOM 259 CA HIS A 18 -14.728 -2.862 -5.037 1.00 0.00 C ATOM 260 C HIS A 18 -14.494 -1.451 -5.583 1.00 0.00 C ATOM 261 O HIS A 18 -14.526 -0.482 -4.852 1.00 0.00 O ATOM 262 CB HIS A 18 -13.783 -3.086 -3.797 1.00 0.00 C ATOM 263 CG HIS A 18 -13.203 -4.512 -3.815 1.00 0.00 C ATOM 264 ND1 HIS A 18 -11.973 -4.805 -3.749 1.00 0.00 N ATOM 265 CD2 HIS A 18 -13.864 -5.724 -3.867 1.00 0.00 C ATOM 266 CE1 HIS A 18 -11.803 -6.061 -3.750 1.00 0.00 C ATOM 267 NE2 HIS A 18 -12.953 -6.734 -3.826 1.00 0.00 N ATOM 0 H HIS A 18 -13.502 -3.711 -6.579 1.00 0.00 H new ATOM 0 HA HIS A 18 -15.773 -2.975 -4.747 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -12.973 -2.357 -3.813 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -14.339 -2.924 -2.874 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -11.218 -4.120 -3.701 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -14.935 -5.850 -3.930 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -10.834 -6.535 -3.695 1.00 0.00 H new ATOM 275 N TYR A 19 -14.267 -1.378 -6.869 1.00 0.00 N ATOM 276 CA TYR A 19 -14.020 -0.069 -7.510 1.00 0.00 C ATOM 277 C TYR A 19 -13.699 -0.166 -9.005 1.00 0.00 C ATOM 278 O TYR A 19 -12.752 0.422 -9.482 1.00 0.00 O ATOM 279 CB TYR A 19 -12.871 0.698 -6.749 1.00 0.00 C ATOM 280 CG TYR A 19 -11.708 -0.212 -6.200 1.00 0.00 C ATOM 281 CD1 TYR A 19 -11.742 -1.613 -6.224 1.00 0.00 C ATOM 282 CD2 TYR A 19 -10.765 0.379 -5.370 1.00 0.00 C ATOM 283 CE1 TYR A 19 -10.908 -2.337 -5.414 1.00 0.00 C ATOM 284 CE2 TYR A 19 -9.968 -0.360 -4.582 1.00 0.00 C ATOM 285 CZ TYR A 19 -10.019 -1.706 -4.589 1.00 0.00 C ATOM 286 OH TYR A 19 -9.203 -2.416 -3.768 1.00 0.00 O ATOM 0 H TYR A 19 -14.244 -2.179 -7.500 1.00 0.00 H new ATOM 0 HA TYR A 19 -14.953 0.491 -7.438 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -12.443 1.440 -7.423 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -13.311 1.242 -5.913 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -12.428 -2.123 -6.884 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -10.671 1.455 -5.358 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -10.953 -3.416 -5.427 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -9.269 0.137 -3.926 1.00 0.00 H new ATOM 0 HH TYR A 19 -8.272 -2.298 -4.050 1.00 0.00 H new ATOM 296 N GLY A 20 -14.508 -0.898 -9.713 1.00 0.00 N ATOM 297 CA GLY A 20 -14.279 -1.044 -11.177 1.00 0.00 C ATOM 298 C GLY A 20 -13.020 -1.841 -11.482 1.00 0.00 C ATOM 299 O GLY A 20 -12.484 -1.751 -12.568 1.00 0.00 O ATOM 0 H GLY A 20 -15.316 -1.401 -9.345 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -15.139 -1.537 -11.631 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -14.202 -0.056 -11.632 1.00 0.00 H new ATOM 303 N VAL A 21 -12.566 -2.606 -10.537 1.00 0.00 N ATOM 304 CA VAL A 21 -11.334 -3.405 -10.801 1.00 0.00 C ATOM 305 C VAL A 21 -11.188 -4.553 -9.847 1.00 0.00 C ATOM 306 O VAL A 21 -11.467 -4.439 -8.670 1.00 0.00 O ATOM 307 CB VAL A 21 -10.058 -2.499 -10.619 1.00 0.00 C ATOM 308 CG1 VAL A 21 -9.854 -1.595 -11.851 1.00 0.00 C ATOM 309 CG2 VAL A 21 -10.195 -1.640 -9.336 1.00 0.00 C ATOM 0 H VAL A 21 -12.980 -2.716 -9.611 1.00 0.00 H new ATOM 0 HA VAL A 21 -11.423 -3.783 -11.819 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.185 -3.144 -10.520 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.968 -0.977 -11.706 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.724 -2.214 -12.739 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.726 -0.954 -11.980 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -9.308 -1.017 -9.219 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -11.077 -1.004 -9.416 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -10.296 -2.294 -8.470 1.00 0.00 H new ATOM 319 N TRP A 22 -10.747 -5.653 -10.377 1.00 0.00 N ATOM 320 CA TRP A 22 -10.562 -6.834 -9.503 1.00 0.00 C ATOM 321 C TRP A 22 -9.313 -6.544 -8.747 1.00 0.00 C ATOM 322 O TRP A 22 -8.248 -7.012 -9.090 1.00 0.00 O ATOM 323 CB TRP A 22 -10.349 -8.104 -10.340 1.00 0.00 C ATOM 324 CG TRP A 22 -11.506 -8.290 -11.311 1.00 0.00 C ATOM 325 CD1 TRP A 22 -11.434 -8.013 -12.590 1.00 0.00 C ATOM 326 CD2 TRP A 22 -12.687 -8.745 -10.988 1.00 0.00 C ATOM 327 NE1 TRP A 22 -12.659 -8.321 -13.054 1.00 0.00 N ATOM 328 CE2 TRP A 22 -13.522 -8.800 -12.087 1.00 0.00 C ATOM 329 CE3 TRP A 22 -13.147 -9.146 -9.753 1.00 0.00 C ATOM 330 CZ2 TRP A 22 -14.817 -9.258 -11.948 1.00 0.00 C ATOM 331 CZ3 TRP A 22 -14.443 -9.603 -9.613 1.00 0.00 C ATOM 332 CH2 TRP A 22 -15.277 -9.658 -10.711 1.00 0.00 C ATOM 0 H TRP A 22 -10.510 -5.785 -11.360 1.00 0.00 H new ATOM 0 HA TRP A 22 -11.430 -7.002 -8.865 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -9.410 -8.034 -10.890 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -10.270 -8.972 -9.685 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -10.589 -7.628 -13.142 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -12.927 -8.211 -14.032 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -12.494 -9.103 -8.894 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -15.469 -9.303 -12.808 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -14.803 -9.917 -8.645 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -16.291 -10.015 -10.602 1.00 0.00 H new ATOM 343 N SER A 23 -9.458 -5.746 -7.736 1.00 0.00 N ATOM 344 CA SER A 23 -8.288 -5.369 -6.913 1.00 0.00 C ATOM 345 C SER A 23 -8.141 -6.177 -5.634 1.00 0.00 C ATOM 346 O SER A 23 -9.055 -6.792 -5.141 1.00 0.00 O ATOM 347 CB SER A 23 -8.447 -3.860 -6.554 1.00 0.00 C ATOM 348 OG SER A 23 -9.552 -3.453 -7.305 1.00 0.00 O ATOM 0 H SER A 23 -10.344 -5.336 -7.442 1.00 0.00 H new ATOM 0 HA SER A 23 -7.389 -5.574 -7.495 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.615 -3.718 -5.486 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.555 -3.291 -6.815 1.00 0.00 H new ATOM 0 HG SER A 23 -10.035 -2.750 -6.822 1.00 0.00 H new ATOM 354 N CYS A 24 -6.958 -6.119 -5.161 1.00 0.00 N ATOM 355 CA CYS A 24 -6.542 -6.804 -3.936 1.00 0.00 C ATOM 356 C CYS A 24 -7.533 -6.692 -2.776 1.00 0.00 C ATOM 357 O CYS A 24 -8.640 -6.214 -2.904 1.00 0.00 O ATOM 358 CB CYS A 24 -5.273 -6.037 -3.560 1.00 0.00 C ATOM 359 SG CYS A 24 -5.211 -4.326 -4.185 1.00 0.00 S ATOM 0 H CYS A 24 -6.209 -5.587 -5.604 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.437 -7.875 -4.108 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.184 -6.017 -2.474 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.409 -6.581 -3.941 1.00 0.00 H new ATOM 364 N GLU A 25 -7.056 -7.168 -1.653 1.00 0.00 N ATOM 365 CA GLU A 25 -7.836 -7.159 -0.401 1.00 0.00 C ATOM 366 C GLU A 25 -6.998 -6.430 0.632 1.00 0.00 C ATOM 367 O GLU A 25 -7.504 -5.800 1.540 1.00 0.00 O ATOM 368 CB GLU A 25 -8.051 -8.619 0.048 1.00 0.00 C ATOM 369 CG GLU A 25 -9.242 -8.684 1.005 1.00 0.00 C ATOM 370 CD GLU A 25 -9.407 -10.118 1.506 1.00 0.00 C ATOM 371 OE1 GLU A 25 -9.185 -11.004 0.696 1.00 0.00 O ATOM 372 OE2 GLU A 25 -9.746 -10.249 2.671 1.00 0.00 O ATOM 0 H GLU A 25 -6.125 -7.574 -1.561 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.804 -6.674 -0.528 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -8.231 -9.255 -0.819 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.154 -8.996 0.539 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -9.085 -8.008 1.846 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -10.150 -8.357 0.498 1.00 0.00 H new ATOM 379 N GLY A 26 -5.697 -6.545 0.450 1.00 0.00 N ATOM 380 CA GLY A 26 -4.739 -5.883 1.377 1.00 0.00 C ATOM 381 C GLY A 26 -4.381 -4.513 0.813 1.00 0.00 C ATOM 382 O GLY A 26 -4.670 -3.505 1.419 1.00 0.00 O ATOM 0 H GLY A 26 -5.265 -7.074 -0.308 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.182 -5.780 2.368 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.842 -6.491 1.491 1.00 0.00 H new ATOM 386 N CYS A 27 -3.749 -4.487 -0.347 1.00 0.00 N ATOM 387 CA CYS A 27 -3.402 -3.166 -0.904 1.00 0.00 C ATOM 388 C CYS A 27 -4.713 -2.358 -1.053 1.00 0.00 C ATOM 389 O CYS A 27 -4.712 -1.144 -1.036 1.00 0.00 O ATOM 390 CB CYS A 27 -2.677 -3.327 -2.295 1.00 0.00 C ATOM 391 SG CYS A 27 -2.168 -4.988 -2.850 1.00 0.00 S ATOM 0 H CYS A 27 -3.475 -5.299 -0.900 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.714 -2.641 -0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.337 -2.915 -3.058 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.785 -2.701 -2.274 1.00 0.00 H new ATOM 396 N LYS A 28 -5.806 -3.085 -1.205 1.00 0.00 N ATOM 397 CA LYS A 28 -7.144 -2.426 -1.352 1.00 0.00 C ATOM 398 C LYS A 28 -7.432 -1.666 -0.075 1.00 0.00 C ATOM 399 O LYS A 28 -7.888 -0.542 -0.096 1.00 0.00 O ATOM 400 CB LYS A 28 -8.206 -3.557 -1.520 1.00 0.00 C ATOM 401 CG LYS A 28 -9.656 -2.997 -1.297 1.00 0.00 C ATOM 402 CD LYS A 28 -10.143 -3.272 0.153 1.00 0.00 C ATOM 403 CE LYS A 28 -11.677 -3.130 0.214 1.00 0.00 C ATOM 404 NZ LYS A 28 -12.333 -4.410 -0.175 1.00 0.00 N ATOM 0 H LYS A 28 -5.823 -4.104 -1.233 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.166 -1.748 -2.205 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.128 -3.990 -2.517 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -8.007 -4.358 -0.808 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.669 -1.925 -1.492 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.341 -3.458 -2.008 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.847 -4.274 0.464 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.674 -2.572 0.845 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.983 -2.849 1.222 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.001 -2.331 -0.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.366 -4.299 -0.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.055 -4.662 -1.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.037 -5.164 0.477 1.00 0.00 H new ATOM 418 N ALA A 29 -7.164 -2.314 1.028 1.00 0.00 N ATOM 419 CA ALA A 29 -7.403 -1.662 2.330 1.00 0.00 C ATOM 420 C ALA A 29 -6.511 -0.439 2.422 1.00 0.00 C ATOM 421 O ALA A 29 -6.963 0.648 2.711 1.00 0.00 O ATOM 422 CB ALA A 29 -7.043 -2.671 3.455 1.00 0.00 C ATOM 0 H ALA A 29 -6.792 -3.262 1.075 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.445 -1.360 2.433 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.213 -2.208 4.427 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.669 -3.559 3.362 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.994 -2.955 3.367 1.00 0.00 H new ATOM 428 N PHE A 30 -5.251 -0.649 2.157 1.00 0.00 N ATOM 429 CA PHE A 30 -4.283 0.473 2.211 1.00 0.00 C ATOM 430 C PHE A 30 -4.817 1.632 1.403 1.00 0.00 C ATOM 431 O PHE A 30 -4.854 2.759 1.846 1.00 0.00 O ATOM 432 CB PHE A 30 -2.972 -0.020 1.554 1.00 0.00 C ATOM 433 CG PHE A 30 -2.050 1.165 1.230 1.00 0.00 C ATOM 434 CD1 PHE A 30 -2.199 1.867 0.038 1.00 0.00 C ATOM 435 CD2 PHE A 30 -1.075 1.563 2.125 1.00 0.00 C ATOM 436 CE1 PHE A 30 -1.388 2.946 -0.247 1.00 0.00 C ATOM 437 CE2 PHE A 30 -0.269 2.645 1.840 1.00 0.00 C ATOM 438 CZ PHE A 30 -0.426 3.335 0.659 1.00 0.00 C ATOM 0 H PHE A 30 -4.853 -1.554 1.905 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.119 0.791 3.240 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.462 -0.712 2.223 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -3.201 -0.570 0.641 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.956 1.565 -0.670 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.944 1.024 3.052 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.507 3.483 -1.176 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.488 2.952 2.546 1.00 0.00 H new ATOM 0 HZ PHE A 30 0.207 4.183 0.442 1.00 0.00 H new ATOM 448 N PHE A 31 -5.209 1.315 0.229 1.00 0.00 N ATOM 449 CA PHE A 31 -5.752 2.344 -0.668 1.00 0.00 C ATOM 450 C PHE A 31 -6.920 3.075 -0.039 1.00 0.00 C ATOM 451 O PHE A 31 -6.937 4.284 0.006 1.00 0.00 O ATOM 452 CB PHE A 31 -6.218 1.625 -1.930 1.00 0.00 C ATOM 453 CG PHE A 31 -6.753 2.626 -2.950 1.00 0.00 C ATOM 454 CD1 PHE A 31 -5.945 3.634 -3.445 1.00 0.00 C ATOM 455 CD2 PHE A 31 -8.051 2.519 -3.412 1.00 0.00 C ATOM 456 CE1 PHE A 31 -6.434 4.512 -4.379 1.00 0.00 C ATOM 457 CE2 PHE A 31 -8.532 3.366 -4.321 1.00 0.00 C ATOM 458 CZ PHE A 31 -7.738 4.379 -4.823 1.00 0.00 C ATOM 0 H PHE A 31 -5.178 0.373 -0.160 1.00 0.00 H new ATOM 0 HA PHE A 31 -4.987 3.090 -0.883 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -5.390 1.064 -2.363 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -6.995 0.903 -1.678 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -4.928 3.730 -3.096 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -8.687 1.735 -3.029 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -5.806 5.301 -4.765 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -9.549 3.260 -4.668 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.133 5.064 -5.559 1.00 0.00 H new ATOM 468 N LYS A 32 -7.874 2.343 0.438 1.00 0.00 N ATOM 469 CA LYS A 32 -9.040 3.007 1.065 1.00 0.00 C ATOM 470 C LYS A 32 -8.655 3.604 2.389 1.00 0.00 C ATOM 471 O LYS A 32 -9.436 4.294 3.016 1.00 0.00 O ATOM 472 CB LYS A 32 -10.145 1.968 1.289 1.00 0.00 C ATOM 473 CG LYS A 32 -10.708 1.535 -0.065 1.00 0.00 C ATOM 474 CD LYS A 32 -11.564 0.282 0.130 1.00 0.00 C ATOM 475 CE LYS A 32 -12.698 0.587 1.116 1.00 0.00 C ATOM 476 NZ LYS A 32 -13.252 1.950 0.879 1.00 0.00 N ATOM 0 H LYS A 32 -7.900 1.323 0.423 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.392 3.801 0.407 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.747 1.106 1.824 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.937 2.389 1.908 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -11.307 2.337 -0.498 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.896 1.331 -0.763 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -11.976 -0.043 -0.826 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.950 -0.536 0.507 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -13.489 -0.156 1.009 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -12.327 0.513 2.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -14.131 2.067 1.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -12.559 2.664 1.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -13.453 2.072 -0.134 1.00 0.00 H new ATOM 490 N ARG A 33 -7.457 3.333 2.801 1.00 0.00 N ATOM 491 CA ARG A 33 -6.995 3.880 4.090 1.00 0.00 C ATOM 492 C ARG A 33 -6.506 5.308 3.918 1.00 0.00 C ATOM 493 O ARG A 33 -6.399 6.039 4.883 1.00 0.00 O ATOM 494 CB ARG A 33 -5.821 3.015 4.592 1.00 0.00 C ATOM 495 CG ARG A 33 -5.666 3.197 6.109 1.00 0.00 C ATOM 496 CD ARG A 33 -4.530 2.292 6.625 1.00 0.00 C ATOM 497 NE ARG A 33 -4.783 1.967 8.057 1.00 0.00 N ATOM 498 CZ ARG A 33 -4.731 2.916 8.950 1.00 0.00 C ATOM 499 NH1 ARG A 33 -3.566 3.302 9.392 1.00 0.00 N ATOM 500 NH2 ARG A 33 -5.846 3.448 9.370 1.00 0.00 N ATOM 0 H ARG A 33 -6.780 2.757 2.300 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.821 3.871 4.801 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.001 1.966 4.357 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.900 3.302 4.084 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.447 4.240 6.340 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.600 2.948 6.613 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.479 1.377 6.034 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.569 2.795 6.517 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.995 1.009 8.337 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.716 2.863 9.039 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.505 4.043 10.090 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -6.738 3.120 9.000 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.825 4.191 10.068 1.00 0.00 H new ATOM 514 N SER A 34 -6.206 5.700 2.683 1.00 0.00 N ATOM 515 CA SER A 34 -5.716 7.107 2.481 1.00 0.00 C ATOM 516 C SER A 34 -6.155 7.766 1.168 1.00 0.00 C ATOM 517 O SER A 34 -6.246 8.975 1.122 1.00 0.00 O ATOM 518 CB SER A 34 -4.176 7.047 2.455 1.00 0.00 C ATOM 519 OG SER A 34 -3.855 5.982 3.339 1.00 0.00 O ATOM 0 H SER A 34 -6.278 5.126 1.843 1.00 0.00 H new ATOM 0 HA SER A 34 -6.139 7.703 3.289 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.802 6.857 1.449 1.00 0.00 H new ATOM 0 HB3 SER A 34 -3.735 7.987 2.787 1.00 0.00 H new ATOM 0 HG SER A 34 -2.887 5.831 3.331 1.00 0.00 H new ATOM 525 N ILE A 35 -6.450 6.976 0.137 1.00 0.00 N ATOM 526 CA ILE A 35 -6.876 7.589 -1.193 1.00 0.00 C ATOM 527 C ILE A 35 -6.305 9.004 -1.355 1.00 0.00 C ATOM 528 O ILE A 35 -5.123 9.202 -1.165 1.00 0.00 O ATOM 529 CB ILE A 35 -8.426 7.630 -1.345 1.00 0.00 C ATOM 530 CG1 ILE A 35 -9.036 6.262 -0.980 1.00 0.00 C ATOM 531 CG2 ILE A 35 -8.776 7.932 -2.837 1.00 0.00 C ATOM 532 CD1 ILE A 35 -8.763 5.205 -2.111 1.00 0.00 C ATOM 0 H ILE A 35 -6.416 5.957 0.155 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.473 6.948 -1.977 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.826 8.398 -0.683 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.613 5.911 -0.039 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -10.110 6.368 -0.827 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -9.859 7.963 -2.958 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.351 8.894 -3.123 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -8.363 7.149 -3.473 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -9.203 4.249 -1.829 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -9.208 5.548 -3.045 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.688 5.084 -2.244 1.00 0.00 H new ATOM 544 N GLN A 36 -7.154 9.962 -1.634 1.00 0.00 N ATOM 545 CA GLN A 36 -6.666 11.352 -1.812 1.00 0.00 C ATOM 546 C GLN A 36 -5.505 11.371 -2.817 1.00 0.00 C ATOM 547 O GLN A 36 -4.840 10.389 -3.024 1.00 0.00 O ATOM 548 CB GLN A 36 -6.186 11.891 -0.440 1.00 0.00 C ATOM 549 CG GLN A 36 -7.361 12.557 0.287 1.00 0.00 C ATOM 550 CD GLN A 36 -6.931 12.927 1.707 1.00 0.00 C ATOM 551 OE1 GLN A 36 -5.778 12.801 2.071 1.00 0.00 O ATOM 552 NE2 GLN A 36 -7.824 13.386 2.540 1.00 0.00 N ATOM 0 H GLN A 36 -8.160 9.836 -1.745 1.00 0.00 H new ATOM 0 HA GLN A 36 -7.470 11.981 -2.194 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -5.786 11.076 0.163 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -5.378 12.609 -0.582 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -7.680 13.449 -0.253 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -8.215 11.881 0.318 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -8.793 13.494 2.240 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -7.553 13.637 3.491 1.00 0.00 H new ATOM 561 N GLY A 37 -5.287 12.482 -3.431 1.00 0.00 N ATOM 562 CA GLY A 37 -4.167 12.547 -4.419 1.00 0.00 C ATOM 563 C GLY A 37 -2.869 12.870 -3.707 1.00 0.00 C ATOM 564 O GLY A 37 -2.049 12.005 -3.473 1.00 0.00 O ATOM 0 H GLY A 37 -5.819 13.343 -3.304 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.077 11.596 -4.943 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.378 13.307 -5.171 1.00 0.00 H new ATOM 568 N HIS A 38 -2.704 14.115 -3.380 1.00 0.00 N ATOM 569 CA HIS A 38 -1.466 14.529 -2.678 1.00 0.00 C ATOM 570 C HIS A 38 -1.529 14.149 -1.208 1.00 0.00 C ATOM 571 O HIS A 38 -1.353 14.978 -0.337 1.00 0.00 O ATOM 572 CB HIS A 38 -1.323 16.055 -2.800 1.00 0.00 C ATOM 573 CG HIS A 38 -0.846 16.405 -4.212 1.00 0.00 C ATOM 574 ND1 HIS A 38 0.095 15.842 -4.809 1.00 0.00 N ATOM 575 CD2 HIS A 38 -1.317 17.363 -5.089 1.00 0.00 C ATOM 576 CE1 HIS A 38 0.275 16.333 -5.963 1.00 0.00 C ATOM 577 NE2 HIS A 38 -0.583 17.316 -6.236 1.00 0.00 N ATOM 0 H HIS A 38 -3.371 14.863 -3.568 1.00 0.00 H new ATOM 0 HA HIS A 38 -0.612 14.024 -3.130 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.278 16.539 -2.595 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -0.613 16.426 -2.061 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -2.136 18.041 -4.896 1.00 0.00 H new ATOM 0 HE1 HIS A 38 1.038 15.993 -6.648 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -0.668 17.883 -7.080 1.00 0.00 H new ATOM 585 N ASN A 39 -1.780 12.898 -0.962 1.00 0.00 N ATOM 586 CA ASN A 39 -1.861 12.429 0.439 1.00 0.00 C ATOM 587 C ASN A 39 -0.477 12.317 1.033 1.00 0.00 C ATOM 588 O ASN A 39 0.504 12.271 0.321 1.00 0.00 O ATOM 589 CB ASN A 39 -2.530 11.070 0.457 1.00 0.00 C ATOM 590 CG ASN A 39 -2.565 10.534 1.895 1.00 0.00 C ATOM 591 OD1 ASN A 39 -1.468 10.070 2.430 1.00 0.00 O flip ATOM 592 ND2 ASN A 39 -3.593 10.534 2.543 1.00 0.00 N flip ATOM 0 H ASN A 39 -1.932 12.182 -1.672 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.438 13.142 1.029 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.543 11.147 0.062 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -1.988 10.378 -0.187 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -4.454 10.895 2.133 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.594 10.173 3.497 1.00 0.00 H new ATOM 599 N ASP A 40 -0.416 12.276 2.321 1.00 0.00 N ATOM 600 CA ASP A 40 0.913 12.167 2.969 1.00 0.00 C ATOM 601 C ASP A 40 1.551 10.862 2.579 1.00 0.00 C ATOM 602 O ASP A 40 0.970 9.816 2.766 1.00 0.00 O ATOM 603 CB ASP A 40 0.736 12.195 4.487 1.00 0.00 C ATOM 604 CG ASP A 40 -0.014 13.467 4.888 1.00 0.00 C ATOM 605 OD1 ASP A 40 0.245 14.475 4.250 1.00 0.00 O ATOM 606 OD2 ASP A 40 -0.805 13.361 5.813 1.00 0.00 O ATOM 0 H ASP A 40 -1.216 12.312 2.953 1.00 0.00 H new ATOM 0 HA ASP A 40 1.543 12.998 2.651 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.183 11.315 4.816 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.709 12.163 4.978 1.00 0.00 H new ATOM 611 N TYR A 41 2.747 10.931 2.067 1.00 0.00 N ATOM 612 CA TYR A 41 3.417 9.669 1.663 1.00 0.00 C ATOM 613 C TYR A 41 4.911 9.866 1.361 1.00 0.00 C ATOM 614 O TYR A 41 5.730 9.924 2.256 1.00 0.00 O ATOM 615 CB TYR A 41 2.698 9.160 0.371 1.00 0.00 C ATOM 616 CG TYR A 41 1.511 8.293 0.763 1.00 0.00 C ATOM 617 CD1 TYR A 41 1.712 7.144 1.482 1.00 0.00 C ATOM 618 CD2 TYR A 41 0.226 8.697 0.482 1.00 0.00 C ATOM 619 CE1 TYR A 41 0.636 6.405 1.934 1.00 0.00 C ATOM 620 CE2 TYR A 41 -0.852 7.970 0.931 1.00 0.00 C ATOM 621 CZ TYR A 41 -0.654 6.811 1.663 1.00 0.00 C ATOM 622 OH TYR A 41 -1.723 6.072 2.115 1.00 0.00 O ATOM 0 H TYR A 41 3.279 11.788 1.914 1.00 0.00 H new ATOM 0 HA TYR A 41 3.350 8.955 2.484 1.00 0.00 H new ATOM 0 HB2 TYR A 41 2.362 10.006 -0.229 1.00 0.00 H new ATOM 0 HB3 TYR A 41 3.393 8.588 -0.244 1.00 0.00 H new ATOM 0 HD1 TYR A 41 2.718 6.814 1.697 1.00 0.00 H new ATOM 0 HD2 TYR A 41 0.062 9.594 -0.097 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.806 5.503 2.503 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.856 8.304 0.712 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.624 5.142 1.823 1.00 0.00 H new ATOM 632 N MET A 42 5.224 9.966 0.094 1.00 0.00 N ATOM 633 CA MET A 42 6.632 10.152 -0.321 1.00 0.00 C ATOM 634 C MET A 42 7.471 8.966 0.136 1.00 0.00 C ATOM 635 O MET A 42 7.371 8.517 1.261 1.00 0.00 O ATOM 636 CB MET A 42 7.205 11.472 0.297 1.00 0.00 C ATOM 637 CG MET A 42 7.254 12.560 -0.784 1.00 0.00 C ATOM 638 SD MET A 42 7.916 14.175 -0.308 1.00 0.00 S ATOM 639 CE MET A 42 6.825 14.457 1.110 1.00 0.00 C ATOM 0 H MET A 42 4.552 9.925 -0.672 1.00 0.00 H new ATOM 0 HA MET A 42 6.671 10.221 -1.408 1.00 0.00 H new ATOM 0 HB2 MET A 42 6.581 11.798 1.129 1.00 0.00 H new ATOM 0 HB3 MET A 42 8.203 11.296 0.697 1.00 0.00 H new ATOM 0 HG2 MET A 42 7.850 12.183 -1.615 1.00 0.00 H new ATOM 0 HG3 MET A 42 6.241 12.708 -1.159 1.00 0.00 H new ATOM 0 HE1 MET A 42 6.816 15.519 1.356 1.00 0.00 H new ATOM 0 HE2 MET A 42 5.814 14.133 0.861 1.00 0.00 H new ATOM 0 HE3 MET A 42 7.188 13.889 1.967 1.00 0.00 H new ATOM 649 N CYS A 43 8.284 8.489 -0.757 1.00 0.00 N ATOM 650 CA CYS A 43 9.164 7.321 -0.429 1.00 0.00 C ATOM 651 C CYS A 43 10.546 7.827 0.059 1.00 0.00 C ATOM 652 O CYS A 43 10.844 9.002 -0.052 1.00 0.00 O ATOM 653 CB CYS A 43 9.327 6.457 -1.733 1.00 0.00 C ATOM 654 SG CYS A 43 8.614 4.783 -1.712 1.00 0.00 S ATOM 0 H CYS A 43 8.383 8.853 -1.705 1.00 0.00 H new ATOM 0 HA CYS A 43 8.722 6.719 0.365 1.00 0.00 H new ATOM 0 HB2 CYS A 43 8.878 7.006 -2.561 1.00 0.00 H new ATOM 0 HB3 CYS A 43 10.392 6.369 -1.950 1.00 0.00 H new ATOM 659 N PRO A 44 11.359 6.925 0.619 1.00 0.00 N ATOM 660 CA PRO A 44 12.695 7.302 1.114 1.00 0.00 C ATOM 661 C PRO A 44 13.626 7.790 -0.025 1.00 0.00 C ATOM 662 O PRO A 44 14.832 7.675 0.079 1.00 0.00 O ATOM 663 CB PRO A 44 13.273 5.992 1.749 1.00 0.00 C ATOM 664 CG PRO A 44 12.210 4.860 1.531 1.00 0.00 C ATOM 665 CD PRO A 44 10.977 5.511 0.848 1.00 0.00 C ATOM 0 HA PRO A 44 12.628 8.128 1.821 1.00 0.00 H new ATOM 0 HB2 PRO A 44 14.221 5.724 1.282 1.00 0.00 H new ATOM 0 HB3 PRO A 44 13.470 6.135 2.811 1.00 0.00 H new ATOM 0 HG2 PRO A 44 12.618 4.064 0.909 1.00 0.00 H new ATOM 0 HG3 PRO A 44 11.929 4.408 2.482 1.00 0.00 H new ATOM 0 HD2 PRO A 44 10.738 5.011 -0.091 1.00 0.00 H new ATOM 0 HD3 PRO A 44 10.093 5.440 1.482 1.00 0.00 H new ATOM 673 N ALA A 45 13.056 8.319 -1.080 1.00 0.00 N ATOM 674 CA ALA A 45 13.900 8.804 -2.197 1.00 0.00 C ATOM 675 C ALA A 45 13.144 9.792 -2.980 1.00 0.00 C ATOM 676 O ALA A 45 13.703 10.673 -3.605 1.00 0.00 O ATOM 677 CB ALA A 45 14.239 7.622 -3.097 1.00 0.00 C ATOM 0 H ALA A 45 12.050 8.432 -1.209 1.00 0.00 H new ATOM 0 HA ALA A 45 14.810 9.259 -1.807 1.00 0.00 H new ATOM 0 HB1 ALA A 45 14.861 7.962 -3.925 1.00 0.00 H new ATOM 0 HB2 ALA A 45 14.780 6.870 -2.522 1.00 0.00 H new ATOM 0 HB3 ALA A 45 13.319 7.187 -3.488 1.00 0.00 H new ATOM 683 N THR A 46 11.875 9.645 -2.945 1.00 0.00 N ATOM 684 CA THR A 46 11.030 10.575 -3.683 1.00 0.00 C ATOM 685 C THR A 46 11.330 10.474 -5.178 1.00 0.00 C ATOM 686 O THR A 46 10.857 11.258 -5.975 1.00 0.00 O ATOM 687 CB THR A 46 11.327 12.015 -3.112 1.00 0.00 C ATOM 688 OG1 THR A 46 10.139 12.393 -2.446 1.00 0.00 O ATOM 689 CG2 THR A 46 11.497 13.102 -4.209 1.00 0.00 C ATOM 0 H THR A 46 11.382 8.914 -2.432 1.00 0.00 H new ATOM 0 HA THR A 46 9.971 10.346 -3.562 1.00 0.00 H new ATOM 0 HB THR A 46 12.240 11.961 -2.519 1.00 0.00 H new ATOM 0 HG1 THR A 46 10.251 13.287 -2.060 1.00 0.00 H new ATOM 0 HG21 THR A 46 11.699 14.065 -3.739 1.00 0.00 H new ATOM 0 HG22 THR A 46 12.329 12.835 -4.860 1.00 0.00 H new ATOM 0 HG23 THR A 46 10.583 13.170 -4.798 1.00 0.00 H new ATOM 697 N ASN A 47 12.105 9.488 -5.523 1.00 0.00 N ATOM 698 CA ASN A 47 12.468 9.289 -6.947 1.00 0.00 C ATOM 699 C ASN A 47 11.449 8.415 -7.632 1.00 0.00 C ATOM 700 O ASN A 47 10.447 8.884 -8.133 1.00 0.00 O ATOM 701 CB ASN A 47 13.846 8.595 -6.996 1.00 0.00 C ATOM 702 CG ASN A 47 14.934 9.610 -6.638 1.00 0.00 C ATOM 703 OD1 ASN A 47 14.875 10.760 -7.023 1.00 0.00 O ATOM 704 ND2 ASN A 47 15.942 9.225 -5.905 1.00 0.00 N ATOM 0 H ASN A 47 12.504 8.809 -4.875 1.00 0.00 H new ATOM 0 HA ASN A 47 12.498 10.252 -7.457 1.00 0.00 H new ATOM 0 HB2 ASN A 47 13.870 7.758 -6.299 1.00 0.00 H new ATOM 0 HB3 ASN A 47 14.026 8.187 -7.991 1.00 0.00 H new ATOM 0 HD21 ASN A 47 16.676 9.889 -5.658 1.00 0.00 H new ATOM 0 HD22 ASN A 47 15.996 8.260 -5.579 1.00 0.00 H new ATOM 711 N GLN A 48 11.725 7.174 -7.628 1.00 0.00 N ATOM 712 CA GLN A 48 10.801 6.207 -8.270 1.00 0.00 C ATOM 713 C GLN A 48 11.234 4.769 -7.999 1.00 0.00 C ATOM 714 O GLN A 48 12.402 4.438 -8.091 1.00 0.00 O ATOM 715 CB GLN A 48 10.824 6.448 -9.790 1.00 0.00 C ATOM 716 CG GLN A 48 9.773 5.558 -10.456 1.00 0.00 C ATOM 717 CD GLN A 48 9.736 5.857 -11.955 1.00 0.00 C ATOM 718 OE1 GLN A 48 8.834 6.506 -12.448 1.00 0.00 O ATOM 719 NE2 GLN A 48 10.694 5.404 -12.715 1.00 0.00 N ATOM 0 H GLN A 48 12.558 6.764 -7.206 1.00 0.00 H new ATOM 0 HA GLN A 48 9.801 6.352 -7.861 1.00 0.00 H new ATOM 0 HB2 GLN A 48 10.620 7.497 -10.007 1.00 0.00 H new ATOM 0 HB3 GLN A 48 11.813 6.226 -10.191 1.00 0.00 H new ATOM 0 HG2 GLN A 48 10.010 4.507 -10.289 1.00 0.00 H new ATOM 0 HG3 GLN A 48 8.793 5.738 -10.013 1.00 0.00 H new ATOM 0 HE21 GLN A 48 11.454 4.859 -12.308 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.684 5.595 -13.717 1.00 0.00 H new ATOM 728 N CYS A 49 10.276 3.938 -7.667 1.00 0.00 N ATOM 729 CA CYS A 49 10.591 2.507 -7.380 1.00 0.00 C ATOM 730 C CYS A 49 9.416 1.616 -7.833 1.00 0.00 C ATOM 731 O CYS A 49 8.299 2.077 -7.958 1.00 0.00 O ATOM 732 CB CYS A 49 10.834 2.360 -5.835 1.00 0.00 C ATOM 733 SG CYS A 49 10.595 3.843 -4.816 1.00 0.00 S ATOM 0 H CYS A 49 9.291 4.190 -7.583 1.00 0.00 H new ATOM 0 HA CYS A 49 11.483 2.194 -7.923 1.00 0.00 H new ATOM 0 HB2 CYS A 49 10.169 1.581 -5.461 1.00 0.00 H new ATOM 0 HB3 CYS A 49 11.854 2.007 -5.685 1.00 0.00 H new ATOM 738 N THR A 50 9.697 0.360 -8.068 1.00 0.00 N ATOM 739 CA THR A 50 8.615 -0.566 -8.512 1.00 0.00 C ATOM 740 C THR A 50 7.652 -0.906 -7.377 1.00 0.00 C ATOM 741 O THR A 50 7.855 -0.523 -6.242 1.00 0.00 O ATOM 742 CB THR A 50 9.269 -1.863 -9.006 1.00 0.00 C ATOM 743 OG1 THR A 50 10.140 -1.468 -10.047 1.00 0.00 O ATOM 744 CG2 THR A 50 8.238 -2.779 -9.692 1.00 0.00 C ATOM 0 H THR A 50 10.621 -0.061 -7.972 1.00 0.00 H new ATOM 0 HA THR A 50 8.044 -0.076 -9.300 1.00 0.00 H new ATOM 0 HB THR A 50 9.736 -2.380 -8.168 1.00 0.00 H new ATOM 0 HG1 THR A 50 10.596 -2.256 -10.409 1.00 0.00 H new ATOM 0 HG21 THR A 50 8.730 -3.690 -10.032 1.00 0.00 H new ATOM 0 HG22 THR A 50 7.450 -3.035 -8.984 1.00 0.00 H new ATOM 0 HG23 THR A 50 7.803 -2.261 -10.547 1.00 0.00 H new ATOM 752 N ILE A 51 6.608 -1.632 -7.719 1.00 0.00 N ATOM 753 CA ILE A 51 5.589 -2.033 -6.697 1.00 0.00 C ATOM 754 C ILE A 51 5.116 -3.466 -6.989 1.00 0.00 C ATOM 755 O ILE A 51 4.764 -3.790 -8.106 1.00 0.00 O ATOM 756 CB ILE A 51 4.392 -1.001 -6.786 1.00 0.00 C ATOM 757 CG1 ILE A 51 4.408 -0.058 -5.568 1.00 0.00 C ATOM 758 CG2 ILE A 51 3.000 -1.722 -6.835 1.00 0.00 C ATOM 759 CD1 ILE A 51 3.853 -0.777 -4.319 1.00 0.00 C ATOM 0 H ILE A 51 6.420 -1.963 -8.665 1.00 0.00 H new ATOM 0 HA ILE A 51 6.005 -2.019 -5.690 1.00 0.00 H new ATOM 0 HB ILE A 51 4.529 -0.436 -7.708 1.00 0.00 H new ATOM 0 HG12 ILE A 51 5.426 0.281 -5.377 1.00 0.00 H new ATOM 0 HG13 ILE A 51 3.811 0.829 -5.780 1.00 0.00 H new ATOM 0 HG21 ILE A 51 2.206 -0.977 -6.896 1.00 0.00 H new ATOM 0 HG22 ILE A 51 2.957 -2.371 -7.710 1.00 0.00 H new ATOM 0 HG23 ILE A 51 2.868 -2.320 -5.933 1.00 0.00 H new ATOM 0 HD11 ILE A 51 3.872 -0.096 -3.468 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.827 -1.094 -4.507 1.00 0.00 H new ATOM 0 HD13 ILE A 51 4.468 -1.650 -4.098 1.00 0.00 H new ATOM 771 N ASP A 52 5.113 -4.287 -5.973 1.00 0.00 N ATOM 772 CA ASP A 52 4.670 -5.694 -6.165 1.00 0.00 C ATOM 773 C ASP A 52 4.261 -6.316 -4.839 1.00 0.00 C ATOM 774 O ASP A 52 3.442 -7.213 -4.797 1.00 0.00 O ATOM 775 CB ASP A 52 5.854 -6.493 -6.724 1.00 0.00 C ATOM 776 CG ASP A 52 6.210 -5.970 -8.117 1.00 0.00 C ATOM 777 OD1 ASP A 52 5.306 -5.954 -8.938 1.00 0.00 O ATOM 778 OD2 ASP A 52 7.366 -5.616 -8.284 1.00 0.00 O ATOM 0 H ASP A 52 5.397 -4.044 -5.024 1.00 0.00 H new ATOM 0 HA ASP A 52 3.817 -5.711 -6.843 1.00 0.00 H new ATOM 0 HB2 ASP A 52 6.713 -6.403 -6.060 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.600 -7.552 -6.775 1.00 0.00 H new ATOM 783 N LYS A 53 4.854 -5.825 -3.778 1.00 0.00 N ATOM 784 CA LYS A 53 4.532 -6.359 -2.417 1.00 0.00 C ATOM 785 C LYS A 53 3.039 -6.708 -2.289 1.00 0.00 C ATOM 786 O LYS A 53 2.218 -6.208 -3.034 1.00 0.00 O ATOM 787 CB LYS A 53 4.915 -5.261 -1.368 1.00 0.00 C ATOM 788 CG LYS A 53 5.642 -5.908 -0.169 1.00 0.00 C ATOM 789 CD LYS A 53 7.124 -6.129 -0.525 1.00 0.00 C ATOM 790 CE LYS A 53 7.857 -6.709 0.690 1.00 0.00 C ATOM 791 NZ LYS A 53 6.993 -7.692 1.406 1.00 0.00 N ATOM 0 H LYS A 53 5.547 -5.077 -3.795 1.00 0.00 H new ATOM 0 HA LYS A 53 5.096 -7.276 -2.245 1.00 0.00 H new ATOM 0 HB2 LYS A 53 5.556 -4.511 -1.831 1.00 0.00 H new ATOM 0 HB3 LYS A 53 4.018 -4.745 -1.025 1.00 0.00 H new ATOM 0 HG2 LYS A 53 5.560 -5.267 0.709 1.00 0.00 H new ATOM 0 HG3 LYS A 53 5.172 -6.858 0.085 1.00 0.00 H new ATOM 0 HD2 LYS A 53 7.209 -6.808 -1.373 1.00 0.00 H new ATOM 0 HD3 LYS A 53 7.582 -5.186 -0.825 1.00 0.00 H new ATOM 0 HE2 LYS A 53 8.779 -7.194 0.368 1.00 0.00 H new ATOM 0 HE3 LYS A 53 8.141 -5.904 1.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 7.545 -8.160 2.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 6.184 -7.197 1.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 6.647 -8.405 0.733 1.00 0.00 H new ATOM 805 N ASN A 54 2.725 -7.565 -1.337 1.00 0.00 N ATOM 806 CA ASN A 54 1.295 -7.976 -1.129 1.00 0.00 C ATOM 807 C ASN A 54 0.755 -7.492 0.215 1.00 0.00 C ATOM 808 O ASN A 54 -0.433 -7.556 0.460 1.00 0.00 O ATOM 809 CB ASN A 54 1.245 -9.510 -1.139 1.00 0.00 C ATOM 810 CG ASN A 54 1.894 -10.030 -2.424 1.00 0.00 C ATOM 811 OD1 ASN A 54 1.372 -9.864 -3.507 1.00 0.00 O ATOM 812 ND2 ASN A 54 3.033 -10.662 -2.348 1.00 0.00 N ATOM 0 H ASN A 54 3.395 -7.994 -0.699 1.00 0.00 H new ATOM 0 HA ASN A 54 0.687 -7.536 -1.919 1.00 0.00 H new ATOM 0 HB2 ASN A 54 1.766 -9.908 -0.268 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.212 -9.852 -1.076 1.00 0.00 H new ATOM 0 HD21 ASN A 54 3.479 -11.013 -3.196 1.00 0.00 H new ATOM 0 HD22 ASN A 54 3.477 -10.805 -1.441 1.00 0.00 H new ATOM 819 N ARG A 55 1.631 -7.013 1.068 1.00 0.00 N ATOM 820 CA ARG A 55 1.174 -6.527 2.393 1.00 0.00 C ATOM 821 C ARG A 55 0.934 -5.035 2.363 1.00 0.00 C ATOM 822 O ARG A 55 -0.083 -4.571 1.895 1.00 0.00 O ATOM 823 CB ARG A 55 2.282 -6.847 3.422 1.00 0.00 C ATOM 824 CG ARG A 55 2.324 -8.359 3.663 1.00 0.00 C ATOM 825 CD ARG A 55 3.530 -8.696 4.545 1.00 0.00 C ATOM 826 NE ARG A 55 4.765 -8.161 3.904 1.00 0.00 N ATOM 827 CZ ARG A 55 5.845 -8.004 4.622 1.00 0.00 C ATOM 828 NH1 ARG A 55 5.940 -8.634 5.761 1.00 0.00 N ATOM 829 NH2 ARG A 55 6.791 -7.224 4.177 1.00 0.00 N ATOM 0 H ARG A 55 2.634 -6.941 0.898 1.00 0.00 H new ATOM 0 HA ARG A 55 0.237 -7.016 2.660 1.00 0.00 H new ATOM 0 HB2 ARG A 55 3.247 -6.498 3.055 1.00 0.00 H new ATOM 0 HB3 ARG A 55 2.088 -6.323 4.358 1.00 0.00 H new ATOM 0 HG2 ARG A 55 1.403 -8.688 4.144 1.00 0.00 H new ATOM 0 HG3 ARG A 55 2.394 -8.889 2.713 1.00 0.00 H new ATOM 0 HD2 ARG A 55 3.403 -8.263 5.537 1.00 0.00 H new ATOM 0 HD3 ARG A 55 3.611 -9.775 4.676 1.00 0.00 H new ATOM 0 HE ARG A 55 4.767 -7.920 2.913 1.00 0.00 H new ATOM 0 HH11 ARG A 55 5.179 -9.236 6.076 1.00 0.00 H new ATOM 0 HH12 ARG A 55 6.775 -8.525 6.336 1.00 0.00 H new ATOM 0 HH21 ARG A 55 6.681 -6.748 3.282 1.00 0.00 H new ATOM 0 HH22 ARG A 55 7.641 -7.090 4.724 1.00 0.00 H new ATOM 843 N ARG A 56 1.882 -4.335 2.849 1.00 0.00 N ATOM 844 CA ARG A 56 1.798 -2.839 2.895 1.00 0.00 C ATOM 845 C ARG A 56 3.001 -2.269 3.639 1.00 0.00 C ATOM 846 O ARG A 56 2.858 -1.403 4.477 1.00 0.00 O ATOM 847 CB ARG A 56 0.524 -2.419 3.669 1.00 0.00 C ATOM 848 CG ARG A 56 0.461 -3.189 5.001 1.00 0.00 C ATOM 849 CD ARG A 56 -0.836 -2.826 5.759 1.00 0.00 C ATOM 850 NE ARG A 56 -1.908 -3.794 5.375 1.00 0.00 N ATOM 851 CZ ARG A 56 -1.983 -4.951 5.983 1.00 0.00 C ATOM 852 NH1 ARG A 56 -2.041 -4.974 7.288 1.00 0.00 N ATOM 853 NH2 ARG A 56 -1.997 -6.042 5.268 1.00 0.00 N ATOM 0 H ARG A 56 2.743 -4.724 3.232 1.00 0.00 H new ATOM 0 HA ARG A 56 1.774 -2.462 1.873 1.00 0.00 H new ATOM 0 HB2 ARG A 56 0.536 -1.345 3.857 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -0.364 -2.629 3.072 1.00 0.00 H new ATOM 0 HG2 ARG A 56 0.494 -4.262 4.812 1.00 0.00 H new ATOM 0 HG3 ARG A 56 1.330 -2.946 5.613 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -0.666 -2.860 6.835 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -1.142 -1.808 5.516 1.00 0.00 H new ATOM 0 HE ARG A 56 -2.577 -3.555 4.643 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -2.027 -4.101 7.815 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -2.100 -5.865 7.780 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -1.950 -5.986 4.251 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -2.055 -6.951 5.726 1.00 0.00 H new ATOM 867 N LYS A 57 4.177 -2.763 3.314 1.00 0.00 N ATOM 868 CA LYS A 57 5.406 -2.260 3.999 1.00 0.00 C ATOM 869 C LYS A 57 6.603 -2.263 3.054 1.00 0.00 C ATOM 870 O LYS A 57 7.556 -2.989 3.259 1.00 0.00 O ATOM 871 CB LYS A 57 5.716 -3.198 5.188 1.00 0.00 C ATOM 872 CG LYS A 57 4.409 -3.563 5.900 1.00 0.00 C ATOM 873 CD LYS A 57 4.730 -4.362 7.165 1.00 0.00 C ATOM 874 CE LYS A 57 3.428 -4.932 7.739 1.00 0.00 C ATOM 875 NZ LYS A 57 3.713 -5.808 8.910 1.00 0.00 N ATOM 0 H LYS A 57 4.334 -3.485 2.611 1.00 0.00 H new ATOM 0 HA LYS A 57 5.230 -1.238 4.333 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.215 -4.100 4.834 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.398 -2.709 5.884 1.00 0.00 H new ATOM 0 HG2 LYS A 57 3.856 -2.659 6.157 1.00 0.00 H new ATOM 0 HG3 LYS A 57 3.772 -4.149 5.238 1.00 0.00 H new ATOM 0 HD2 LYS A 57 5.425 -5.169 6.934 1.00 0.00 H new ATOM 0 HD3 LYS A 57 5.218 -3.722 7.901 1.00 0.00 H new ATOM 0 HE2 LYS A 57 2.769 -4.117 8.039 1.00 0.00 H new ATOM 0 HE3 LYS A 57 2.903 -5.501 6.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 2.820 -6.186 9.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 4.324 -6.595 8.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 4.194 -5.255 9.648 1.00 0.00 H new ATOM 889 N SER A 58 6.534 -1.452 2.036 1.00 0.00 N ATOM 890 CA SER A 58 7.663 -1.397 1.071 1.00 0.00 C ATOM 891 C SER A 58 7.627 -0.110 0.259 1.00 0.00 C ATOM 892 O SER A 58 8.571 0.654 0.259 1.00 0.00 O ATOM 893 CB SER A 58 7.529 -2.590 0.120 1.00 0.00 C ATOM 894 OG SER A 58 7.371 -3.699 0.991 1.00 0.00 O ATOM 0 H SER A 58 5.751 -0.830 1.832 1.00 0.00 H new ATOM 0 HA SER A 58 8.605 -1.429 1.618 1.00 0.00 H new ATOM 0 HB2 SER A 58 6.672 -2.478 -0.545 1.00 0.00 H new ATOM 0 HB3 SER A 58 8.411 -2.699 -0.512 1.00 0.00 H new ATOM 0 HG SER A 58 7.997 -3.618 1.740 1.00 0.00 H new ATOM 900 N CYS A 59 6.531 0.110 -0.422 1.00 0.00 N ATOM 901 CA CYS A 59 6.397 1.348 -1.253 1.00 0.00 C ATOM 902 C CYS A 59 4.986 1.936 -1.068 1.00 0.00 C ATOM 903 O CYS A 59 4.212 2.044 -1.994 1.00 0.00 O ATOM 904 CB CYS A 59 6.647 0.941 -2.744 1.00 0.00 C ATOM 905 SG CYS A 59 8.214 1.453 -3.496 1.00 0.00 S ATOM 0 H CYS A 59 5.723 -0.513 -0.439 1.00 0.00 H new ATOM 0 HA CYS A 59 7.117 2.109 -0.954 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.579 -0.145 -2.813 1.00 0.00 H new ATOM 0 HB3 CYS A 59 5.835 1.350 -3.346 1.00 0.00 H new ATOM 910 N GLN A 60 4.694 2.307 0.139 1.00 0.00 N ATOM 911 CA GLN A 60 3.362 2.885 0.429 1.00 0.00 C ATOM 912 C GLN A 60 3.058 4.078 -0.472 1.00 0.00 C ATOM 913 O GLN A 60 1.969 4.213 -0.980 1.00 0.00 O ATOM 914 CB GLN A 60 3.359 3.367 1.899 1.00 0.00 C ATOM 915 CG GLN A 60 3.270 2.157 2.858 1.00 0.00 C ATOM 916 CD GLN A 60 4.668 1.567 3.083 1.00 0.00 C ATOM 917 OE1 GLN A 60 5.227 0.879 2.127 1.00 0.00 O flip ATOM 918 NE2 GLN A 60 5.260 1.727 4.132 1.00 0.00 N flip ATOM 0 H GLN A 60 5.322 2.235 0.940 1.00 0.00 H new ATOM 0 HA GLN A 60 2.604 2.122 0.251 1.00 0.00 H new ATOM 0 HB2 GLN A 60 4.265 3.937 2.104 1.00 0.00 H new ATOM 0 HB3 GLN A 60 2.516 4.037 2.068 1.00 0.00 H new ATOM 0 HG2 GLN A 60 2.839 2.467 3.810 1.00 0.00 H new ATOM 0 HG3 GLN A 60 2.608 1.398 2.440 1.00 0.00 H new ATOM 0 HE21 GLN A 60 4.829 2.264 4.884 1.00 0.00 H new ATOM 0 HE22 GLN A 60 6.188 1.324 4.260 1.00 0.00 H new ATOM 927 N ALA A 61 4.019 4.908 -0.669 1.00 0.00 N ATOM 928 CA ALA A 61 3.779 6.086 -1.534 1.00 0.00 C ATOM 929 C ALA A 61 3.546 5.693 -2.978 1.00 0.00 C ATOM 930 O ALA A 61 2.568 6.098 -3.573 1.00 0.00 O ATOM 931 CB ALA A 61 5.003 7.009 -1.432 1.00 0.00 C ATOM 0 H ALA A 61 4.957 4.831 -0.276 1.00 0.00 H new ATOM 0 HA ALA A 61 2.877 6.595 -1.194 1.00 0.00 H new ATOM 0 HB1 ALA A 61 4.851 7.886 -2.061 1.00 0.00 H new ATOM 0 HB2 ALA A 61 5.136 7.324 -0.397 1.00 0.00 H new ATOM 0 HB3 ALA A 61 5.892 6.473 -1.765 1.00 0.00 H new ATOM 937 N CYS A 62 4.425 4.919 -3.531 1.00 0.00 N ATOM 938 CA CYS A 62 4.216 4.523 -4.932 1.00 0.00 C ATOM 939 C CYS A 62 3.053 3.563 -5.003 1.00 0.00 C ATOM 940 O CYS A 62 2.474 3.379 -6.043 1.00 0.00 O ATOM 941 CB CYS A 62 5.492 3.850 -5.458 1.00 0.00 C ATOM 942 SG CYS A 62 7.054 4.729 -5.191 1.00 0.00 S ATOM 0 H CYS A 62 5.263 4.551 -3.081 1.00 0.00 H new ATOM 0 HA CYS A 62 3.996 5.398 -5.544 1.00 0.00 H new ATOM 0 HB2 CYS A 62 5.573 2.867 -4.994 1.00 0.00 H new ATOM 0 HB3 CYS A 62 5.373 3.688 -6.529 1.00 0.00 H new ATOM 947 N ARG A 63 2.723 2.959 -3.880 1.00 0.00 N ATOM 948 CA ARG A 63 1.589 2.013 -3.890 1.00 0.00 C ATOM 949 C ARG A 63 0.328 2.790 -4.176 1.00 0.00 C ATOM 950 O ARG A 63 -0.440 2.433 -5.039 1.00 0.00 O ATOM 951 CB ARG A 63 1.461 1.337 -2.509 1.00 0.00 C ATOM 952 CG ARG A 63 0.188 0.469 -2.485 1.00 0.00 C ATOM 953 CD ARG A 63 0.287 -0.559 -1.349 1.00 0.00 C ATOM 954 NE ARG A 63 1.140 -1.705 -1.806 1.00 0.00 N ATOM 955 CZ ARG A 63 0.916 -2.907 -1.339 1.00 0.00 C ATOM 956 NH1 ARG A 63 0.480 -3.037 -0.119 1.00 0.00 N ATOM 957 NH2 ARG A 63 1.134 -3.937 -2.112 1.00 0.00 N ATOM 0 H ARG A 63 3.188 3.086 -2.981 1.00 0.00 H new ATOM 0 HA ARG A 63 1.750 1.248 -4.649 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.339 0.722 -2.309 1.00 0.00 H new ATOM 0 HB3 ARG A 63 1.415 2.092 -1.724 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -0.691 1.098 -2.344 1.00 0.00 H new ATOM 0 HG3 ARG A 63 0.065 -0.041 -3.441 1.00 0.00 H new ATOM 0 HD2 ARG A 63 0.718 -0.099 -0.460 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -0.706 -0.914 -1.074 1.00 0.00 H new ATOM 0 HE ARG A 63 1.891 -1.548 -2.478 1.00 0.00 H new ATOM 0 HH11 ARG A 63 0.319 -2.210 0.456 1.00 0.00 H new ATOM 0 HH12 ARG A 63 0.300 -3.966 0.262 1.00 0.00 H new ATOM 0 HH21 ARG A 63 1.474 -3.798 -3.064 1.00 0.00 H new ATOM 0 HH22 ARG A 63 0.965 -4.881 -1.764 1.00 0.00 H new ATOM 971 N LEU A 64 0.129 3.849 -3.428 1.00 0.00 N ATOM 972 CA LEU A 64 -1.077 4.668 -3.646 1.00 0.00 C ATOM 973 C LEU A 64 -1.138 5.087 -5.100 1.00 0.00 C ATOM 974 O LEU A 64 -2.123 4.874 -5.778 1.00 0.00 O ATOM 975 CB LEU A 64 -0.991 5.950 -2.757 1.00 0.00 C ATOM 976 CG LEU A 64 -2.240 6.876 -3.007 1.00 0.00 C ATOM 977 CD1 LEU A 64 -3.512 6.284 -2.282 1.00 0.00 C ATOM 978 CD2 LEU A 64 -1.926 8.301 -2.470 1.00 0.00 C ATOM 0 H LEU A 64 0.750 4.170 -2.685 1.00 0.00 H new ATOM 0 HA LEU A 64 -1.965 4.091 -3.387 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.944 5.668 -1.705 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -0.075 6.496 -2.982 1.00 0.00 H new ATOM 0 HG LEU A 64 -2.450 6.927 -4.075 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -4.369 6.933 -2.462 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -3.723 5.288 -2.672 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -3.324 6.221 -1.210 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -2.785 8.951 -2.638 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.714 8.249 -1.402 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -1.058 8.704 -2.993 1.00 0.00 H new ATOM 990 N ARG A 65 -0.086 5.693 -5.550 1.00 0.00 N ATOM 991 CA ARG A 65 -0.060 6.134 -6.948 1.00 0.00 C ATOM 992 C ARG A 65 -0.340 4.963 -7.866 1.00 0.00 C ATOM 993 O ARG A 65 -1.166 5.056 -8.750 1.00 0.00 O ATOM 994 CB ARG A 65 1.348 6.725 -7.239 1.00 0.00 C ATOM 995 CG ARG A 65 1.440 7.192 -8.730 1.00 0.00 C ATOM 996 CD ARG A 65 2.136 6.119 -9.587 1.00 0.00 C ATOM 997 NE ARG A 65 2.390 6.680 -10.944 1.00 0.00 N ATOM 998 CZ ARG A 65 3.200 7.695 -11.075 1.00 0.00 C ATOM 999 NH1 ARG A 65 4.145 7.866 -10.191 1.00 0.00 N ATOM 1000 NH2 ARG A 65 3.038 8.504 -12.086 1.00 0.00 N ATOM 0 H ARG A 65 0.752 5.899 -5.007 1.00 0.00 H new ATOM 0 HA ARG A 65 -0.826 6.890 -7.122 1.00 0.00 H new ATOM 0 HB2 ARG A 65 1.542 7.567 -6.574 1.00 0.00 H new ATOM 0 HB3 ARG A 65 2.114 5.976 -7.037 1.00 0.00 H new ATOM 0 HG2 ARG A 65 0.440 7.385 -9.119 1.00 0.00 H new ATOM 0 HG3 ARG A 65 1.993 8.130 -8.791 1.00 0.00 H new ATOM 0 HD2 ARG A 65 3.074 5.815 -9.123 1.00 0.00 H new ATOM 0 HD3 ARG A 65 1.512 5.228 -9.657 1.00 0.00 H new ATOM 0 HE ARG A 65 1.935 6.275 -11.762 1.00 0.00 H new ATOM 0 HH11 ARG A 65 4.241 7.212 -9.414 1.00 0.00 H new ATOM 0 HH12 ARG A 65 4.787 8.654 -10.277 1.00 0.00 H new ATOM 0 HH21 ARG A 65 2.288 8.338 -12.757 1.00 0.00 H new ATOM 0 HH22 ARG A 65 3.661 9.303 -12.205 1.00 0.00 H new ATOM 1014 N LYS A 66 0.345 3.874 -7.652 1.00 0.00 N ATOM 1015 CA LYS A 66 0.097 2.713 -8.521 1.00 0.00 C ATOM 1016 C LYS A 66 -1.340 2.279 -8.336 1.00 0.00 C ATOM 1017 O LYS A 66 -1.950 1.764 -9.244 1.00 0.00 O ATOM 1018 CB LYS A 66 1.053 1.540 -8.122 1.00 0.00 C ATOM 1019 CG LYS A 66 2.303 1.548 -9.025 1.00 0.00 C ATOM 1020 CD LYS A 66 3.211 2.728 -8.641 1.00 0.00 C ATOM 1021 CE LYS A 66 4.164 3.033 -9.804 1.00 0.00 C ATOM 1022 NZ LYS A 66 5.287 3.897 -9.346 1.00 0.00 N ATOM 0 H LYS A 66 1.050 3.747 -6.926 1.00 0.00 H new ATOM 0 HA LYS A 66 0.281 2.979 -9.562 1.00 0.00 H new ATOM 0 HB2 LYS A 66 1.348 1.640 -7.077 1.00 0.00 H new ATOM 0 HB3 LYS A 66 0.532 0.587 -8.216 1.00 0.00 H new ATOM 0 HG2 LYS A 66 2.846 0.609 -8.919 1.00 0.00 H new ATOM 0 HG3 LYS A 66 2.008 1.629 -10.071 1.00 0.00 H new ATOM 0 HD2 LYS A 66 2.608 3.606 -8.410 1.00 0.00 H new ATOM 0 HD3 LYS A 66 3.780 2.487 -7.743 1.00 0.00 H new ATOM 0 HE2 LYS A 66 4.557 2.102 -10.213 1.00 0.00 H new ATOM 0 HE3 LYS A 66 3.620 3.530 -10.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 5.815 4.246 -10.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 4.908 4.704 -8.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 5.923 3.345 -8.736 1.00 0.00 H new ATOM 1036 N CYS A 67 -1.870 2.506 -7.156 1.00 0.00 N ATOM 1037 CA CYS A 67 -3.258 2.105 -6.928 1.00 0.00 C ATOM 1038 C CYS A 67 -4.147 2.960 -7.779 1.00 0.00 C ATOM 1039 O CYS A 67 -5.212 2.565 -8.137 1.00 0.00 O ATOM 1040 CB CYS A 67 -3.585 2.287 -5.435 1.00 0.00 C ATOM 1041 SG CYS A 67 -3.875 0.779 -4.489 1.00 0.00 S ATOM 0 H CYS A 67 -1.396 2.945 -6.366 1.00 0.00 H new ATOM 0 HA CYS A 67 -3.413 1.060 -7.195 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -2.763 2.830 -4.969 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.471 2.917 -5.353 1.00 0.00 H new ATOM 0 HG CYS A 67 -3.323 0.889 -3.317 1.00 0.00 H new ATOM 1047 N TYR A 68 -3.702 4.152 -8.051 1.00 0.00 N ATOM 1048 CA TYR A 68 -4.529 5.050 -8.898 1.00 0.00 C ATOM 1049 C TYR A 68 -4.233 4.755 -10.367 1.00 0.00 C ATOM 1050 O TYR A 68 -5.096 4.871 -11.213 1.00 0.00 O ATOM 1051 CB TYR A 68 -4.146 6.522 -8.604 1.00 0.00 C ATOM 1052 CG TYR A 68 -4.736 7.040 -7.257 1.00 0.00 C ATOM 1053 CD1 TYR A 68 -6.085 6.863 -6.922 1.00 0.00 C ATOM 1054 CD2 TYR A 68 -3.954 7.827 -6.426 1.00 0.00 C ATOM 1055 CE1 TYR A 68 -6.617 7.467 -5.816 1.00 0.00 C ATOM 1056 CE2 TYR A 68 -4.505 8.434 -5.313 1.00 0.00 C ATOM 1057 CZ TYR A 68 -5.841 8.255 -5.005 1.00 0.00 C ATOM 1058 OH TYR A 68 -6.395 8.873 -3.917 1.00 0.00 O ATOM 0 H TYR A 68 -2.815 4.539 -7.729 1.00 0.00 H new ATOM 0 HA TYR A 68 -5.586 4.888 -8.684 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -3.060 6.612 -8.579 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -4.500 7.155 -9.418 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -6.712 6.242 -7.545 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.907 7.967 -6.650 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -7.661 7.322 -5.579 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -3.887 9.053 -4.679 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.689 9.301 -3.389 1.00 0.00 H new ATOM 1068 N GLU A 69 -3.009 4.380 -10.638 1.00 0.00 N ATOM 1069 CA GLU A 69 -2.633 4.071 -12.041 1.00 0.00 C ATOM 1070 C GLU A 69 -3.518 2.974 -12.565 1.00 0.00 C ATOM 1071 O GLU A 69 -3.759 2.843 -13.748 1.00 0.00 O ATOM 1072 CB GLU A 69 -1.168 3.603 -12.041 1.00 0.00 C ATOM 1073 CG GLU A 69 -0.589 3.713 -13.456 1.00 0.00 C ATOM 1074 CD GLU A 69 -1.211 2.633 -14.343 1.00 0.00 C ATOM 1075 OE1 GLU A 69 -0.932 1.478 -14.064 1.00 0.00 O ATOM 1076 OE2 GLU A 69 -1.927 3.023 -15.250 1.00 0.00 O ATOM 0 H GLU A 69 -2.262 4.276 -9.951 1.00 0.00 H new ATOM 0 HA GLU A 69 -2.751 4.949 -12.675 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -0.583 4.210 -11.350 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -1.106 2.572 -11.692 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -0.793 4.701 -13.869 1.00 0.00 H new ATOM 0 HG3 GLU A 69 0.494 3.597 -13.428 1.00 0.00 H new ATOM 1083 N VAL A 70 -3.968 2.223 -11.654 1.00 0.00 N ATOM 1084 CA VAL A 70 -4.867 1.078 -11.971 1.00 0.00 C ATOM 1085 C VAL A 70 -6.115 1.580 -12.653 1.00 0.00 C ATOM 1086 O VAL A 70 -6.801 0.855 -13.344 1.00 0.00 O ATOM 1087 CB VAL A 70 -5.276 0.446 -10.619 1.00 0.00 C ATOM 1088 CG1 VAL A 70 -6.569 -0.393 -10.763 1.00 0.00 C ATOM 1089 CG2 VAL A 70 -4.159 -0.445 -10.088 1.00 0.00 C ATOM 0 H VAL A 70 -3.759 2.337 -10.662 1.00 0.00 H new ATOM 0 HA VAL A 70 -4.364 0.365 -12.624 1.00 0.00 H new ATOM 0 HB VAL A 70 -5.460 1.260 -9.918 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -6.832 -0.825 -9.797 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -7.381 0.247 -11.108 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -6.405 -1.193 -11.485 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -4.463 -0.882 -9.137 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -3.957 -1.241 -10.805 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -3.257 0.150 -9.943 1.00 0.00 H new ATOM 1099 N GLY A 71 -6.371 2.807 -12.438 1.00 0.00 N ATOM 1100 CA GLY A 71 -7.578 3.431 -13.043 1.00 0.00 C ATOM 1101 C GLY A 71 -8.792 3.063 -12.182 1.00 0.00 C ATOM 1102 O GLY A 71 -9.860 2.775 -12.687 1.00 0.00 O ATOM 0 H GLY A 71 -5.801 3.429 -11.865 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -7.462 4.514 -13.092 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.716 3.078 -14.065 1.00 0.00 H new ATOM 1106 N MET A 72 -8.583 3.088 -10.879 1.00 0.00 N ATOM 1107 CA MET A 72 -9.693 2.743 -9.913 1.00 0.00 C ATOM 1108 C MET A 72 -10.055 3.940 -9.052 1.00 0.00 C ATOM 1109 O MET A 72 -9.444 4.985 -9.142 1.00 0.00 O ATOM 1110 CB MET A 72 -9.214 1.624 -8.964 1.00 0.00 C ATOM 1111 CG MET A 72 -7.764 1.823 -8.493 1.00 0.00 C ATOM 1112 SD MET A 72 -7.496 2.172 -6.769 1.00 0.00 S ATOM 1113 CE MET A 72 -7.603 0.458 -6.242 1.00 0.00 C ATOM 0 H MET A 72 -7.694 3.332 -10.442 1.00 0.00 H new ATOM 0 HA MET A 72 -10.559 2.430 -10.496 1.00 0.00 H new ATOM 0 HB2 MET A 72 -9.871 1.584 -8.095 1.00 0.00 H new ATOM 0 HB3 MET A 72 -9.298 0.663 -9.471 1.00 0.00 H new ATOM 0 HG2 MET A 72 -7.203 0.923 -8.744 1.00 0.00 H new ATOM 0 HG3 MET A 72 -7.332 2.640 -9.072 1.00 0.00 H new ATOM 0 HE1 MET A 72 -7.624 0.413 -5.153 1.00 0.00 H new ATOM 0 HE2 MET A 72 -8.513 0.011 -6.642 1.00 0.00 H new ATOM 0 HE3 MET A 72 -6.737 -0.091 -6.611 1.00 0.00 H new ATOM 1123 N MET A 73 -11.030 3.750 -8.217 1.00 0.00 N ATOM 1124 CA MET A 73 -11.469 4.845 -7.322 1.00 0.00 C ATOM 1125 C MET A 73 -12.230 4.254 -6.166 1.00 0.00 C ATOM 1126 O MET A 73 -13.099 3.443 -6.365 1.00 0.00 O ATOM 1127 CB MET A 73 -12.407 5.802 -8.092 1.00 0.00 C ATOM 1128 CG MET A 73 -11.609 6.629 -9.111 1.00 0.00 C ATOM 1129 SD MET A 73 -12.396 8.127 -9.756 1.00 0.00 S ATOM 1130 CE MET A 73 -13.281 7.348 -11.129 1.00 0.00 C ATOM 0 H MET A 73 -11.545 2.876 -8.116 1.00 0.00 H new ATOM 0 HA MET A 73 -10.597 5.393 -6.965 1.00 0.00 H new ATOM 0 HB2 MET A 73 -13.180 5.229 -8.604 1.00 0.00 H new ATOM 0 HB3 MET A 73 -12.914 6.466 -7.392 1.00 0.00 H new ATOM 0 HG2 MET A 73 -10.665 6.916 -8.648 1.00 0.00 H new ATOM 0 HG3 MET A 73 -11.367 5.983 -9.955 1.00 0.00 H new ATOM 0 HE1 MET A 73 -13.845 8.105 -11.674 1.00 0.00 H new ATOM 0 HE2 MET A 73 -12.565 6.874 -11.801 1.00 0.00 H new ATOM 0 HE3 MET A 73 -13.966 6.595 -10.740 1.00 0.00 H new ATOM 1140 N LYS A 74 -11.889 4.681 -4.973 1.00 0.00 N ATOM 1141 CA LYS A 74 -12.581 4.155 -3.753 1.00 0.00 C ATOM 1142 C LYS A 74 -14.043 3.794 -4.031 1.00 0.00 C ATOM 1143 O LYS A 74 -14.573 2.854 -3.472 1.00 0.00 O ATOM 1144 CB LYS A 74 -12.551 5.247 -2.672 1.00 0.00 C ATOM 1145 CG LYS A 74 -13.325 4.764 -1.438 1.00 0.00 C ATOM 1146 CD LYS A 74 -13.003 5.678 -0.250 1.00 0.00 C ATOM 1147 CE LYS A 74 -14.035 5.449 0.857 1.00 0.00 C ATOM 1148 NZ LYS A 74 -13.661 6.208 2.085 1.00 0.00 N ATOM 0 H LYS A 74 -11.161 5.372 -4.791 1.00 0.00 H new ATOM 0 HA LYS A 74 -12.063 3.251 -3.433 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -11.521 5.478 -2.401 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -12.994 6.166 -3.056 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -14.396 4.773 -1.639 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -13.054 3.735 -1.204 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -12.000 5.470 0.123 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -13.016 6.721 -0.565 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -15.021 5.764 0.514 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -14.102 4.385 1.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -14.372 6.041 2.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -12.730 5.889 2.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -13.620 7.224 1.866 1.00 0.00 H new ATOM 1162 N GLY A 75 -14.662 4.551 -4.894 1.00 0.00 N ATOM 1163 CA GLY A 75 -16.088 4.272 -5.226 1.00 0.00 C ATOM 1164 C GLY A 75 -16.524 5.092 -6.442 1.00 0.00 C ATOM 1165 O GLY A 75 -16.730 4.468 -7.470 1.00 0.00 O ATOM 1166 OXT GLY A 75 -16.625 6.297 -6.274 1.00 0.00 O ATOM 0 H GLY A 75 -14.246 5.345 -5.381 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -16.219 3.209 -5.430 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -16.721 4.513 -4.372 1.00 0.00 H new TER 1170 GLY A 75 HETATM 1171 ZN ZN A 98 -3.054 -4.468 -4.893 1.00 0.00 ZN HETATM 1172 ZN ZN A 99 8.553 3.717 -3.763 1.00 0.00 ZN