USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 490 hydrogens (7 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 11 ABA HN2 : A 11 ABA N : A 10 ARG C :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 48 HIS HE2 : A 48 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD Set 1.1: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 49 MET CE :methyl 147:sc= 0 (180deg=-0.0709) USER MOD Set 2.1: A 31 HIS : no HD1:sc= -5.46! C(o=-8.2!,f=-9.7!) USER MOD Set 2.2: A 38 SER OG : rot -179:sc= -2.74! USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 152:sc= -0.189 (180deg=-0.868) USER MOD Single : A 13 LYS NZ :NH3+ 150:sc= -1.57 (180deg=-2.17!) USER MOD Single : A 15 SER OG : rot 98:sc= 1.33 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 92:sc= 0.146 USER MOD Single : A 25 THR OG1 : rot -102:sc= 0.2! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -1.54 K(o=-1.5,f=-3.9!) USER MOD Single : A 40 LYS NZ :NH3+ -151:sc= -0.118 (180deg=-0.702) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN :FLIP amide:sc= -0.206 F(o=-2.8!,f=-0.21) USER MOD Single : A 46 THR OG1 : rot 84:sc= 0.496 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0236) USER MOD Single : A 51 SER OG : rot 180:sc= -0.0416 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot -94:sc= -0.157 USER MOD Single : A 56 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0562) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.875 -3.410 -9.425 1.00 0.00 N ATOM 2 CA LYS A 1 -9.218 -3.912 -9.804 1.00 0.00 C ATOM 3 C LYS A 1 -10.283 -3.271 -8.924 1.00 0.00 C ATOM 4 O LYS A 1 -10.402 -3.593 -7.758 1.00 0.00 O ATOM 5 CB LYS A 1 -9.282 -5.434 -9.613 1.00 0.00 C ATOM 6 CG LYS A 1 -9.055 -6.120 -10.961 1.00 0.00 C ATOM 7 CD LYS A 1 -8.956 -7.631 -10.744 1.00 0.00 C ATOM 8 CE LYS A 1 -9.262 -8.349 -12.060 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.675 -9.718 -12.055 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.155 -3.853 -10.031 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.843 -2.378 -9.547 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.684 -3.647 -8.431 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.398 -3.659 -10.849 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.526 -5.755 -8.896 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.251 -5.721 -9.204 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.875 -5.891 -11.642 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.142 -5.746 -11.424 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.958 -7.896 -10.395 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -9.658 -7.946 -9.972 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.340 -8.410 -12.206 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.859 -7.777 -12.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.892 -10.192 -12.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.644 -9.653 -11.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.079 -10.266 -11.269 1.00 0.00 H new ATOM 25 N TYR A 2 -11.039 -2.375 -9.499 1.00 0.00 N ATOM 26 CA TYR A 2 -12.102 -1.700 -8.711 1.00 0.00 C ATOM 27 C TYR A 2 -13.455 -2.359 -8.943 1.00 0.00 C ATOM 28 O TYR A 2 -14.384 -1.721 -9.405 1.00 0.00 O ATOM 29 CB TYR A 2 -12.199 -0.247 -9.167 1.00 0.00 C ATOM 30 CG TYR A 2 -10.874 0.466 -8.899 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.585 0.951 -7.643 1.00 0.00 C ATOM 32 CD2 TYR A 2 -9.960 0.650 -9.915 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.400 1.614 -7.404 1.00 0.00 C ATOM 34 CE2 TYR A 2 -8.773 1.312 -9.678 1.00 0.00 C ATOM 35 CZ TYR A 2 -8.485 1.800 -8.420 1.00 0.00 C ATOM 36 OH TYR A 2 -7.298 2.463 -8.181 1.00 0.00 O ATOM 0 H TYR A 2 -10.965 -2.085 -10.474 1.00 0.00 H new ATOM 0 HA TYR A 2 -11.847 -1.770 -7.654 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.438 -0.204 -10.230 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.008 0.257 -8.638 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.292 0.811 -6.839 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.175 0.273 -10.904 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.186 1.990 -6.415 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.065 1.449 -10.482 1.00 0.00 H new ATOM 0 HH TYR A 2 -6.773 2.502 -9.008 1.00 0.00 H new ATOM 46 N ILE A 3 -13.539 -3.624 -8.623 1.00 0.00 N ATOM 47 CA ILE A 3 -14.820 -4.354 -8.813 1.00 0.00 C ATOM 48 C ILE A 3 -15.214 -5.069 -7.528 1.00 0.00 C ATOM 49 O ILE A 3 -14.529 -5.970 -7.088 1.00 0.00 O ATOM 50 CB ILE A 3 -14.627 -5.392 -9.919 1.00 0.00 C ATOM 51 CG1 ILE A 3 -14.046 -4.723 -11.159 1.00 0.00 C ATOM 52 CG2 ILE A 3 -15.999 -5.983 -10.281 1.00 0.00 C ATOM 53 CD1 ILE A 3 -12.551 -5.041 -11.247 1.00 0.00 C ATOM 0 H ILE A 3 -12.775 -4.180 -8.239 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.605 -3.646 -9.080 1.00 0.00 H new ATOM 0 HB ILE A 3 -13.949 -6.172 -9.573 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.559 -5.078 -12.053 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -14.199 -3.645 -11.111 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -15.879 -6.726 -11.069 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.435 -6.455 -9.401 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.657 -5.187 -10.630 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -12.129 -4.565 -12.132 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.046 -4.665 -10.357 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -12.412 -6.120 -11.314 1.00 0.00 H new ATOM 65 N CYS A 4 -16.311 -4.658 -6.941 1.00 0.00 N ATOM 66 CA CYS A 4 -16.734 -5.322 -5.687 1.00 0.00 C ATOM 67 C CYS A 4 -16.970 -6.805 -5.911 1.00 0.00 C ATOM 68 O CYS A 4 -17.811 -7.194 -6.696 1.00 0.00 O ATOM 69 CB CYS A 4 -18.037 -4.698 -5.184 1.00 0.00 C ATOM 70 SG CYS A 4 -18.906 -5.605 -3.889 1.00 0.00 S ATOM 0 H CYS A 4 -16.916 -3.907 -7.273 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.939 -5.189 -4.953 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.817 -3.697 -4.813 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.711 -4.582 -6.033 1.00 0.00 H new ATOM 75 N GLU A 5 -16.230 -7.602 -5.204 1.00 0.00 N ATOM 76 CA GLU A 5 -16.382 -9.066 -5.349 1.00 0.00 C ATOM 77 C GLU A 5 -17.715 -9.555 -4.779 1.00 0.00 C ATOM 78 O GLU A 5 -18.106 -10.683 -5.002 1.00 0.00 O ATOM 79 CB GLU A 5 -15.240 -9.747 -4.581 1.00 0.00 C ATOM 80 CG GLU A 5 -13.923 -9.504 -5.321 1.00 0.00 C ATOM 81 CD GLU A 5 -12.765 -9.545 -4.322 1.00 0.00 C ATOM 82 OE1 GLU A 5 -12.607 -10.593 -3.719 1.00 0.00 O ATOM 83 OE2 GLU A 5 -12.104 -8.524 -4.219 1.00 0.00 O ATOM 0 H GLU A 5 -15.525 -7.301 -4.531 1.00 0.00 H new ATOM 0 HA GLU A 5 -16.355 -9.314 -6.410 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.180 -9.351 -3.567 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.431 -10.817 -4.494 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.781 -10.262 -6.091 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.949 -8.538 -5.825 1.00 0.00 H new ATOM 90 N GLU A 6 -18.388 -8.702 -4.052 1.00 0.00 N ATOM 91 CA GLU A 6 -19.683 -9.115 -3.473 1.00 0.00 C ATOM 92 C GLU A 6 -20.835 -8.801 -4.423 1.00 0.00 C ATOM 93 O GLU A 6 -21.450 -9.696 -4.970 1.00 0.00 O ATOM 94 CB GLU A 6 -19.895 -8.350 -2.158 1.00 0.00 C ATOM 95 CG GLU A 6 -20.935 -9.087 -1.312 1.00 0.00 C ATOM 96 CD GLU A 6 -21.091 -8.373 0.031 1.00 0.00 C ATOM 97 OE1 GLU A 6 -20.586 -7.264 0.116 1.00 0.00 O ATOM 98 OE2 GLU A 6 -21.706 -8.973 0.896 1.00 0.00 O ATOM 0 H GLU A 6 -18.094 -7.748 -3.840 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.665 -10.191 -3.300 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.954 -8.271 -1.613 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -20.230 -7.333 -2.364 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -21.891 -9.116 -1.835 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -20.626 -10.120 -1.154 1.00 0.00 H new ATOM 105 N CYS A 7 -21.110 -7.537 -4.603 1.00 0.00 N ATOM 106 CA CYS A 7 -22.218 -7.159 -5.514 1.00 0.00 C ATOM 107 C CYS A 7 -21.801 -7.322 -6.967 1.00 0.00 C ATOM 108 O CYS A 7 -22.539 -7.853 -7.774 1.00 0.00 O ATOM 109 CB CYS A 7 -22.568 -5.683 -5.295 1.00 0.00 C ATOM 110 SG CYS A 7 -22.649 -5.085 -3.611 1.00 0.00 S ATOM 0 H CYS A 7 -20.619 -6.760 -4.162 1.00 0.00 H new ATOM 0 HA CYS A 7 -23.070 -7.805 -5.301 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.832 -5.082 -5.829 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.534 -5.495 -5.764 1.00 0.00 H new ATOM 115 N GLY A 8 -20.615 -6.855 -7.270 1.00 0.00 N ATOM 116 CA GLY A 8 -20.110 -6.961 -8.666 1.00 0.00 C ATOM 117 C GLY A 8 -20.136 -5.582 -9.332 1.00 0.00 C ATOM 118 O GLY A 8 -20.097 -5.475 -10.542 1.00 0.00 O ATOM 0 H GLY A 8 -19.979 -6.407 -6.610 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -19.094 -7.356 -8.666 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.724 -7.661 -9.233 1.00 0.00 H new ATOM 122 N ILE A 9 -20.201 -4.550 -8.525 1.00 0.00 N ATOM 123 CA ILE A 9 -20.230 -3.186 -9.097 1.00 0.00 C ATOM 124 C ILE A 9 -18.929 -2.876 -9.822 1.00 0.00 C ATOM 125 O ILE A 9 -17.873 -3.317 -9.413 1.00 0.00 O ATOM 126 CB ILE A 9 -20.432 -2.168 -7.961 1.00 0.00 C ATOM 127 CG1 ILE A 9 -21.055 -0.896 -8.520 1.00 0.00 C ATOM 128 CG2 ILE A 9 -19.068 -1.801 -7.351 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.576 -1.019 -8.477 1.00 0.00 C ATOM 0 H ILE A 9 -20.235 -4.601 -7.507 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.050 -3.124 -9.812 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.082 -2.608 -7.204 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.732 -0.033 -7.938 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.720 -0.733 -9.545 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.211 -1.080 -6.546 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.594 -2.698 -6.954 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.431 -1.364 -8.120 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -23.026 -0.110 -8.876 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.889 -1.873 -9.078 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.900 -1.162 -7.446 1.00 0.00 H new ATOM 141 N ARG A 10 -19.037 -2.134 -10.897 1.00 0.00 N ATOM 142 CA ARG A 10 -17.825 -1.774 -11.677 1.00 0.00 C ATOM 143 C ARG A 10 -17.608 -0.264 -11.677 1.00 0.00 C ATOM 144 O ARG A 10 -18.428 0.480 -12.176 1.00 0.00 O ATOM 145 CB ARG A 10 -18.052 -2.238 -13.125 1.00 0.00 C ATOM 146 CG ARG A 10 -16.738 -2.158 -13.918 1.00 0.00 C ATOM 147 CD ARG A 10 -16.711 -3.285 -14.952 1.00 0.00 C ATOM 148 NE ARG A 10 -17.967 -3.240 -15.752 1.00 0.00 N ATOM 149 CZ ARG A 10 -18.032 -3.899 -16.876 1.00 0.00 C ATOM 150 NH1 ARG A 10 -17.020 -4.643 -17.228 1.00 0.00 N ATOM 151 NH2 ARG A 10 -19.106 -3.790 -17.609 1.00 0.00 N ATOM 0 H ARG A 10 -19.914 -1.765 -11.263 1.00 0.00 H new ATOM 0 HA ARG A 10 -16.950 -2.249 -11.233 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.428 -3.261 -13.132 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -18.811 -1.616 -13.600 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -16.656 -1.191 -14.413 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.886 -2.245 -13.244 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -15.845 -3.176 -15.605 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.616 -4.250 -14.454 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.768 -2.700 -15.424 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -16.197 -4.702 -16.628 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -17.052 -5.166 -18.103 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -19.876 -3.197 -17.300 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -19.175 -4.298 -18.491 1.00 0.00 H new HETATM 165 N ABA A 11 -16.504 0.155 -11.110 1.00 0.00 N HETATM 166 CA ABA A 11 -16.202 1.613 -11.060 1.00 0.00 C HETATM 167 C ABA A 11 -14.776 1.879 -11.531 1.00 0.00 C HETATM 168 O ABA A 11 -13.824 1.566 -10.847 1.00 0.00 O HETATM 169 CB ABA A 11 -16.339 2.083 -9.611 1.00 0.00 C HETATM 170 CG ABA A 11 -17.813 2.059 -9.206 1.00 0.00 C HETATM 0 HG3 ABA A 11 -18.199 1.044 -9.297 1.00 0.00 H new HETATM 0 HG2 ABA A 11 -18.380 2.722 -9.859 1.00 0.00 H new HETATM 0 HG1 ABA A 11 -17.912 2.394 -8.173 1.00 0.00 H new HETATM 0 HB3 ABA A 11 -15.938 3.091 -9.505 1.00 0.00 H new HETATM 0 HB2 ABA A 11 -15.759 1.438 -8.951 1.00 0.00 H new HETATM 0 HA ABA A 11 -16.894 2.148 -11.711 1.00 0.00 H new HETATM 0 H ABA A 11 -15.793 -0.503 -11.429 1.00 0.00 H new ATOM 178 N LYS A 12 -14.660 2.455 -12.693 1.00 0.00 N ATOM 179 CA LYS A 12 -13.315 2.753 -13.237 1.00 0.00 C ATOM 180 C LYS A 12 -12.563 3.785 -12.394 1.00 0.00 C ATOM 181 O LYS A 12 -11.536 4.282 -12.814 1.00 0.00 O ATOM 182 CB LYS A 12 -13.487 3.316 -14.655 1.00 0.00 C ATOM 183 CG LYS A 12 -13.744 2.160 -15.625 1.00 0.00 C ATOM 184 CD LYS A 12 -14.539 2.681 -16.824 1.00 0.00 C ATOM 185 CE LYS A 12 -13.742 3.791 -17.510 1.00 0.00 C ATOM 186 NZ LYS A 12 -12.325 3.373 -17.704 1.00 0.00 N ATOM 0 H LYS A 12 -15.441 2.731 -13.288 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.734 1.831 -13.231 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.318 4.021 -14.681 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.594 3.865 -14.953 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.799 1.731 -15.958 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.296 1.365 -15.124 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.735 1.870 -17.526 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -15.507 3.061 -16.497 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -14.193 4.028 -18.474 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.780 4.699 -16.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.929 3.861 -18.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.771 3.621 -16.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.284 2.345 -17.856 1.00 0.00 H new ATOM 200 N LYS A 13 -13.081 4.095 -11.226 1.00 0.00 N ATOM 201 CA LYS A 13 -12.384 5.099 -10.366 1.00 0.00 C ATOM 202 C LYS A 13 -12.431 4.696 -8.870 1.00 0.00 C ATOM 203 O LYS A 13 -13.364 4.049 -8.438 1.00 0.00 O ATOM 204 CB LYS A 13 -13.113 6.440 -10.529 1.00 0.00 C ATOM 205 CG LYS A 13 -12.647 7.111 -11.823 1.00 0.00 C ATOM 206 CD LYS A 13 -13.600 8.259 -12.165 1.00 0.00 C ATOM 207 CE LYS A 13 -13.655 9.237 -10.987 1.00 0.00 C ATOM 208 NZ LYS A 13 -12.303 9.414 -10.387 1.00 0.00 N ATOM 0 H LYS A 13 -13.940 3.703 -10.840 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.339 5.162 -10.671 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.191 6.281 -10.555 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.907 7.086 -9.675 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.631 7.488 -11.706 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -12.626 6.385 -12.636 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.261 8.773 -13.064 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.596 7.870 -12.377 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -14.037 10.200 -11.325 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -14.348 8.866 -10.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.224 10.370 -9.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.162 8.709 -9.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.578 9.287 -11.122 1.00 0.00 H new ATOM 222 N PRO A 14 -11.407 5.091 -8.092 1.00 0.00 N ATOM 223 CA PRO A 14 -11.361 4.760 -6.659 1.00 0.00 C ATOM 224 C PRO A 14 -12.519 5.401 -5.897 1.00 0.00 C ATOM 225 O PRO A 14 -13.418 4.719 -5.466 1.00 0.00 O ATOM 226 CB PRO A 14 -10.031 5.361 -6.156 1.00 0.00 C ATOM 227 CG PRO A 14 -9.419 6.179 -7.326 1.00 0.00 C ATOM 228 CD PRO A 14 -10.242 5.861 -8.580 1.00 0.00 C ATOM 0 HA PRO A 14 -11.436 3.684 -6.504 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.202 6.000 -5.289 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.348 4.572 -5.841 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.449 7.246 -7.106 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.372 5.914 -7.475 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.557 6.773 -9.087 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.660 5.283 -9.297 1.00 0.00 H new ATOM 236 N SER A 15 -12.459 6.709 -5.750 1.00 0.00 N ATOM 237 CA SER A 15 -13.543 7.436 -5.016 1.00 0.00 C ATOM 238 C SER A 15 -14.895 6.756 -5.201 1.00 0.00 C ATOM 239 O SER A 15 -15.667 6.639 -4.268 1.00 0.00 O ATOM 240 CB SER A 15 -13.629 8.863 -5.576 1.00 0.00 C ATOM 241 OG SER A 15 -13.682 8.680 -6.983 1.00 0.00 O ATOM 0 H SER A 15 -11.707 7.299 -6.107 1.00 0.00 H new ATOM 0 HA SER A 15 -13.305 7.438 -3.952 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.513 9.383 -5.208 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.764 9.459 -5.284 1.00 0.00 H new ATOM 0 HG SER A 15 -14.613 8.728 -7.284 1.00 0.00 H new ATOM 247 N MET A 16 -15.154 6.313 -6.398 1.00 0.00 N ATOM 248 CA MET A 16 -16.445 5.640 -6.658 1.00 0.00 C ATOM 249 C MET A 16 -16.482 4.299 -5.929 1.00 0.00 C ATOM 250 O MET A 16 -17.365 4.050 -5.131 1.00 0.00 O ATOM 251 CB MET A 16 -16.570 5.412 -8.167 1.00 0.00 C ATOM 252 CG MET A 16 -17.037 6.710 -8.831 1.00 0.00 C ATOM 253 SD MET A 16 -16.453 8.266 -8.114 1.00 0.00 S ATOM 254 CE MET A 16 -17.720 9.339 -8.833 1.00 0.00 C ATOM 0 H MET A 16 -14.529 6.389 -7.200 1.00 0.00 H new ATOM 0 HA MET A 16 -17.270 6.256 -6.301 1.00 0.00 H new ATOM 0 HB2 MET A 16 -15.611 5.101 -8.581 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.280 4.610 -8.369 1.00 0.00 H new ATOM 0 HG2 MET A 16 -16.729 6.684 -9.876 1.00 0.00 H new ATOM 0 HG3 MET A 16 -18.127 6.721 -8.820 1.00 0.00 H new ATOM 0 HE1 MET A 16 -17.549 10.368 -8.515 1.00 0.00 H new ATOM 0 HE2 MET A 16 -17.671 9.282 -9.920 1.00 0.00 H new ATOM 0 HE3 MET A 16 -18.705 9.015 -8.497 1.00 0.00 H new ATOM 264 N LEU A 17 -15.521 3.457 -6.215 1.00 0.00 N ATOM 265 CA LEU A 17 -15.491 2.135 -5.540 1.00 0.00 C ATOM 266 C LEU A 17 -15.258 2.369 -4.052 1.00 0.00 C ATOM 267 O LEU A 17 -16.042 1.958 -3.222 1.00 0.00 O ATOM 268 CB LEU A 17 -14.313 1.323 -6.130 1.00 0.00 C ATOM 269 CG LEU A 17 -14.446 -0.204 -5.834 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.643 -0.442 -4.338 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.627 -0.825 -6.609 1.00 0.00 C ATOM 0 H LEU A 17 -14.767 3.629 -6.879 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.425 1.592 -5.687 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.269 1.480 -7.208 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.375 1.692 -5.715 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.523 -0.683 -6.162 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.734 -1.512 -4.149 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.786 -0.048 -3.791 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.549 0.064 -4.005 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.692 -1.889 -6.381 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.554 -0.333 -6.315 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.470 -0.692 -7.679 1.00 0.00 H new ATOM 283 N LYS A 18 -14.166 3.039 -3.764 1.00 0.00 N ATOM 284 CA LYS A 18 -13.804 3.349 -2.351 1.00 0.00 C ATOM 285 C LYS A 18 -15.051 3.565 -1.496 1.00 0.00 C ATOM 286 O LYS A 18 -15.158 3.044 -0.400 1.00 0.00 O ATOM 287 CB LYS A 18 -12.982 4.650 -2.368 1.00 0.00 C ATOM 288 CG LYS A 18 -12.624 5.059 -0.938 1.00 0.00 C ATOM 289 CD LYS A 18 -11.643 6.238 -0.976 1.00 0.00 C ATOM 290 CE LYS A 18 -10.991 6.395 0.399 1.00 0.00 C ATOM 291 NZ LYS A 18 -9.599 5.864 0.377 1.00 0.00 N ATOM 0 H LYS A 18 -13.505 3.386 -4.459 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.243 2.517 -1.925 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.073 4.509 -2.953 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.552 5.444 -2.851 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.525 5.339 -0.392 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.178 4.217 -0.408 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.880 6.068 -1.736 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.167 7.154 -1.250 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.981 7.446 0.686 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.578 5.865 1.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.169 5.977 1.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.616 4.856 0.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.039 6.388 -0.325 1.00 0.00 H new ATOM 305 N LYS A 19 -15.970 4.337 -2.004 1.00 0.00 N ATOM 306 CA LYS A 19 -17.200 4.586 -1.235 1.00 0.00 C ATOM 307 C LYS A 19 -18.093 3.353 -1.264 1.00 0.00 C ATOM 308 O LYS A 19 -18.649 2.952 -0.255 1.00 0.00 O ATOM 309 CB LYS A 19 -17.951 5.760 -1.878 1.00 0.00 C ATOM 310 CG LYS A 19 -18.870 6.399 -0.833 1.00 0.00 C ATOM 311 CD LYS A 19 -20.131 6.923 -1.524 1.00 0.00 C ATOM 312 CE LYS A 19 -21.013 7.629 -0.491 1.00 0.00 C ATOM 313 NZ LYS A 19 -22.446 7.558 -0.893 1.00 0.00 N ATOM 0 H LYS A 19 -15.916 4.799 -2.912 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.942 4.816 -0.201 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.243 6.497 -2.257 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.535 5.412 -2.730 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -19.136 5.668 -0.070 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -18.353 7.214 -0.327 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -19.862 7.614 -2.323 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -20.677 6.100 -1.984 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -20.880 7.166 0.487 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -20.707 8.671 -0.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -23.030 8.042 -0.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -22.571 8.020 -1.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -22.738 6.562 -0.962 1.00 0.00 H new ATOM 327 N HIS A 20 -18.200 2.756 -2.422 1.00 0.00 N ATOM 328 CA HIS A 20 -19.048 1.554 -2.535 1.00 0.00 C ATOM 329 C HIS A 20 -18.612 0.507 -1.530 1.00 0.00 C ATOM 330 O HIS A 20 -19.412 0.000 -0.770 1.00 0.00 O ATOM 331 CB HIS A 20 -18.884 0.960 -3.941 1.00 0.00 C ATOM 332 CG HIS A 20 -19.666 -0.338 -4.014 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.745 -0.523 -4.668 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.410 -1.534 -3.381 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.182 -1.712 -4.493 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.386 -2.382 -3.694 1.00 0.00 N ATOM 0 H HIS A 20 -17.738 3.052 -3.282 1.00 0.00 H new ATOM 0 HA HIS A 20 -20.084 1.835 -2.347 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.246 1.662 -4.692 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.831 0.779 -4.154 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.198 0.181 -5.251 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.565 -1.746 -2.743 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.081 -2.109 -4.941 1.00 0.00 H new ATOM 344 N ILE A 21 -17.344 0.199 -1.544 1.00 0.00 N ATOM 345 CA ILE A 21 -16.845 -0.817 -0.592 1.00 0.00 C ATOM 346 C ILE A 21 -17.083 -0.366 0.849 1.00 0.00 C ATOM 347 O ILE A 21 -17.321 -1.177 1.722 1.00 0.00 O ATOM 348 CB ILE A 21 -15.341 -1.056 -0.848 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.784 -2.095 0.132 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.577 0.264 -0.664 1.00 0.00 C ATOM 351 CD1 ILE A 21 -14.300 -3.312 -0.655 1.00 0.00 C ATOM 0 H ILE A 21 -16.645 0.604 -2.167 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.388 -1.750 -0.742 1.00 0.00 H new ATOM 0 HB ILE A 21 -15.216 -1.426 -1.866 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.963 -1.668 0.707 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.553 -2.390 0.846 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.515 0.098 -0.844 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.954 1.004 -1.370 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.720 0.628 0.353 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -13.902 -4.056 0.035 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -15.134 -3.741 -1.211 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -13.518 -3.008 -1.351 1.00 0.00 H new ATOM 363 N ARG A 22 -17.031 0.917 1.078 1.00 0.00 N ATOM 364 CA ARG A 22 -17.257 1.407 2.461 1.00 0.00 C ATOM 365 C ARG A 22 -18.708 1.200 2.866 1.00 0.00 C ATOM 366 O ARG A 22 -19.034 1.236 4.025 1.00 0.00 O ATOM 367 CB ARG A 22 -16.935 2.908 2.514 1.00 0.00 C ATOM 368 CG ARG A 22 -15.419 3.096 2.623 1.00 0.00 C ATOM 369 CD ARG A 22 -15.077 4.571 2.403 1.00 0.00 C ATOM 370 NE ARG A 22 -13.786 4.878 3.081 1.00 0.00 N ATOM 371 CZ ARG A 22 -13.359 6.112 3.119 1.00 0.00 C ATOM 372 NH1 ARG A 22 -13.637 6.906 2.121 1.00 0.00 N ATOM 373 NH2 ARG A 22 -12.670 6.509 4.154 1.00 0.00 N ATOM 0 H ARG A 22 -16.845 1.635 0.378 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.614 0.853 3.145 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.311 3.404 1.620 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.433 3.369 3.367 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.070 2.772 3.603 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.910 2.478 1.883 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.002 4.785 1.337 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.870 5.204 2.800 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.241 4.131 3.512 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -14.179 6.560 1.329 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -13.312 7.873 2.133 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -12.473 5.859 4.915 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -12.328 7.469 4.201 1.00 0.00 H new ATOM 387 N THR A 23 -19.561 0.985 1.909 1.00 0.00 N ATOM 388 CA THR A 23 -20.985 0.779 2.267 1.00 0.00 C ATOM 389 C THR A 23 -21.223 -0.636 2.799 1.00 0.00 C ATOM 390 O THR A 23 -22.295 -0.941 3.284 1.00 0.00 O ATOM 391 CB THR A 23 -21.846 0.996 1.024 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.255 2.088 0.345 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.237 1.508 1.427 1.00 0.00 C ATOM 0 H THR A 23 -19.340 0.944 0.914 1.00 0.00 H new ATOM 0 HA THR A 23 -21.252 1.490 3.049 1.00 0.00 H new ATOM 0 HB THR A 23 -21.919 0.071 0.451 1.00 0.00 H new ATOM 0 HG1 THR A 23 -20.605 1.754 -0.308 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.842 1.659 0.533 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.721 0.776 2.073 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.136 2.453 1.961 1.00 0.00 H new ATOM 401 N HIS A 24 -20.223 -1.477 2.701 1.00 0.00 N ATOM 402 CA HIS A 24 -20.394 -2.869 3.204 1.00 0.00 C ATOM 403 C HIS A 24 -19.960 -2.960 4.662 1.00 0.00 C ATOM 404 O HIS A 24 -19.935 -4.030 5.237 1.00 0.00 O ATOM 405 CB HIS A 24 -19.502 -3.820 2.382 1.00 0.00 C ATOM 406 CG HIS A 24 -20.172 -4.145 1.044 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.310 -4.722 0.891 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.723 -3.896 -0.240 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.592 -4.844 -0.356 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.638 -4.343 -1.090 1.00 0.00 N ATOM 0 H HIS A 24 -19.310 -1.262 2.300 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.444 -3.146 3.112 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.529 -3.359 2.208 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.324 -4.739 2.941 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.907 -5.039 1.655 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.790 -3.421 -0.505 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.493 -5.298 -0.742 1.00 0.00 H new ATOM 418 N THR A 25 -19.625 -1.833 5.241 1.00 0.00 N ATOM 419 CA THR A 25 -19.192 -1.849 6.657 1.00 0.00 C ATOM 420 C THR A 25 -20.391 -1.746 7.583 1.00 0.00 C ATOM 421 O THR A 25 -21.054 -2.725 7.865 1.00 0.00 O ATOM 422 CB THR A 25 -18.283 -0.639 6.888 1.00 0.00 C ATOM 423 OG1 THR A 25 -18.844 0.395 6.126 1.00 0.00 O ATOM 424 CG2 THR A 25 -16.895 -0.869 6.274 1.00 0.00 C ATOM 0 H THR A 25 -19.635 -0.916 4.794 1.00 0.00 H new ATOM 0 HA THR A 25 -18.668 -2.782 6.867 1.00 0.00 H new ATOM 0 HB THR A 25 -18.195 -0.441 7.956 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.330 0.508 5.299 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.269 0.005 6.452 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.435 -1.744 6.732 1.00 0.00 H new ATOM 0 HG23 THR A 25 -16.994 -1.032 5.201 1.00 0.00 H new ATOM 432 N ASP A 26 -20.645 -0.559 8.036 1.00 0.00 N ATOM 433 CA ASP A 26 -21.792 -0.349 8.943 1.00 0.00 C ATOM 434 C ASP A 26 -22.247 1.090 8.849 1.00 0.00 C ATOM 435 O ASP A 26 -22.773 1.653 9.790 1.00 0.00 O ATOM 436 CB ASP A 26 -21.343 -0.644 10.382 1.00 0.00 C ATOM 437 CG ASP A 26 -21.006 -2.131 10.511 1.00 0.00 C ATOM 438 OD1 ASP A 26 -21.905 -2.914 10.250 1.00 0.00 O ATOM 439 OD2 ASP A 26 -19.870 -2.399 10.865 1.00 0.00 O ATOM 0 H ASP A 26 -20.105 0.278 7.816 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.613 -1.009 8.664 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.473 -0.039 10.635 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.133 -0.376 11.084 1.00 0.00 H new ATOM 444 N VAL A 27 -22.031 1.652 7.701 1.00 0.00 N ATOM 445 CA VAL A 27 -22.426 3.057 7.477 1.00 0.00 C ATOM 446 C VAL A 27 -23.819 3.147 6.827 1.00 0.00 C ATOM 447 O VAL A 27 -24.029 3.869 5.879 1.00 0.00 O ATOM 448 CB VAL A 27 -21.355 3.670 6.561 1.00 0.00 C ATOM 449 CG1 VAL A 27 -21.175 2.772 5.340 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.770 5.077 6.119 1.00 0.00 C ATOM 0 H VAL A 27 -21.594 1.192 6.902 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.491 3.596 8.422 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.414 3.746 7.106 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.417 3.198 4.683 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.860 1.779 5.662 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -22.120 2.696 4.802 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -21.000 5.497 5.471 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.713 5.024 5.575 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.892 5.713 6.996 1.00 0.00 H new ATOM 460 N ARG A 28 -24.738 2.392 7.367 1.00 0.00 N ATOM 461 CA ARG A 28 -26.134 2.386 6.836 1.00 0.00 C ATOM 462 C ARG A 28 -27.122 2.815 7.952 1.00 0.00 C ATOM 463 O ARG A 28 -27.713 1.976 8.600 1.00 0.00 O ATOM 464 CB ARG A 28 -26.471 0.940 6.430 1.00 0.00 C ATOM 465 CG ARG A 28 -25.768 0.601 5.114 1.00 0.00 C ATOM 466 CD ARG A 28 -25.501 -0.905 5.061 1.00 0.00 C ATOM 467 NE ARG A 28 -24.575 -1.273 6.170 1.00 0.00 N ATOM 468 CZ ARG A 28 -24.981 -2.100 7.095 1.00 0.00 C ATOM 469 NH1 ARG A 28 -25.462 -3.259 6.738 1.00 0.00 N ATOM 470 NH2 ARG A 28 -24.891 -1.739 8.346 1.00 0.00 N ATOM 0 H ARG A 28 -24.580 1.772 8.162 1.00 0.00 H new ATOM 0 HA ARG A 28 -26.216 3.071 5.992 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.155 0.249 7.212 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.549 0.824 6.319 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.387 0.903 4.269 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.831 1.152 5.036 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -26.437 -1.457 5.153 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -25.064 -1.176 4.100 1.00 0.00 H new ATOM 0 HE ARG A 28 -23.633 -0.882 6.206 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -25.516 -3.506 5.750 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -25.784 -3.918 7.447 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -24.509 -0.825 8.587 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -25.203 -2.371 9.083 1.00 0.00 H new ATOM 484 N PRO A 29 -27.279 4.122 8.161 1.00 0.00 N ATOM 485 CA PRO A 29 -28.191 4.631 9.201 1.00 0.00 C ATOM 486 C PRO A 29 -29.657 4.245 8.973 1.00 0.00 C ATOM 487 O PRO A 29 -30.470 4.375 9.866 1.00 0.00 O ATOM 488 CB PRO A 29 -28.045 6.165 9.138 1.00 0.00 C ATOM 489 CG PRO A 29 -26.965 6.490 8.067 1.00 0.00 C ATOM 490 CD PRO A 29 -26.567 5.164 7.399 1.00 0.00 C ATOM 0 HA PRO A 29 -27.929 4.202 10.168 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.996 6.630 8.877 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.752 6.562 10.110 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -27.355 7.190 7.328 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -26.098 6.963 8.528 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.855 5.150 6.348 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -25.488 5.012 7.436 1.00 0.00 H new ATOM 498 N TYR A 30 -29.980 3.785 7.797 1.00 0.00 N ATOM 499 CA TYR A 30 -31.398 3.401 7.545 1.00 0.00 C ATOM 500 C TYR A 30 -31.647 1.947 7.942 1.00 0.00 C ATOM 501 O TYR A 30 -31.576 1.063 7.119 1.00 0.00 O ATOM 502 CB TYR A 30 -31.696 3.562 6.046 1.00 0.00 C ATOM 503 CG TYR A 30 -31.552 5.035 5.650 1.00 0.00 C ATOM 504 CD1 TYR A 30 -32.448 5.975 6.118 1.00 0.00 C ATOM 505 CD2 TYR A 30 -30.530 5.443 4.818 1.00 0.00 C ATOM 506 CE1 TYR A 30 -32.323 7.301 5.759 1.00 0.00 C ATOM 507 CE2 TYR A 30 -30.404 6.770 4.459 1.00 0.00 C ATOM 508 CZ TYR A 30 -31.300 7.709 4.927 1.00 0.00 C ATOM 509 OH TYR A 30 -31.177 9.035 4.567 1.00 0.00 O ATOM 0 H TYR A 30 -29.339 3.660 7.013 1.00 0.00 H new ATOM 0 HA TYR A 30 -32.046 4.044 8.141 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -31.011 2.949 5.461 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.705 3.212 5.826 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -33.253 5.670 6.770 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -29.822 4.718 4.444 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -33.031 8.026 6.132 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -29.599 7.075 3.807 1.00 0.00 H new ATOM 0 HH TYR A 30 -30.401 9.144 3.978 1.00 0.00 H new ATOM 519 N HIS A 31 -31.938 1.731 9.202 1.00 0.00 N ATOM 520 CA HIS A 31 -32.196 0.338 9.671 1.00 0.00 C ATOM 521 C HIS A 31 -33.692 0.058 9.765 1.00 0.00 C ATOM 522 O HIS A 31 -34.451 0.892 10.217 1.00 0.00 O ATOM 523 CB HIS A 31 -31.589 0.177 11.075 1.00 0.00 C ATOM 524 CG HIS A 31 -30.180 0.770 11.098 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.130 0.137 10.842 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.769 2.054 11.401 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.105 0.880 10.949 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.418 2.125 11.302 1.00 0.00 N ATOM 0 H HIS A 31 -32.007 2.453 9.919 1.00 0.00 H new ATOM 0 HA HIS A 31 -31.750 -0.357 8.960 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.217 0.677 11.813 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -31.555 -0.878 11.348 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.420 2.871 11.673 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.095 0.540 10.774 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.803 2.924 11.457 1.00 0.00 H new ATOM 536 N CYS A 32 -34.097 -1.113 9.334 1.00 0.00 N ATOM 537 CA CYS A 32 -35.542 -1.444 9.401 1.00 0.00 C ATOM 538 C CYS A 32 -36.039 -1.339 10.837 1.00 0.00 C ATOM 539 O CYS A 32 -35.288 -1.545 11.770 1.00 0.00 O ATOM 540 CB CYS A 32 -35.750 -2.892 8.923 1.00 0.00 C ATOM 541 SG CYS A 32 -37.299 -3.697 9.426 1.00 0.00 S ATOM 0 H CYS A 32 -33.495 -1.839 8.946 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.093 -0.746 8.770 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -35.698 -2.903 7.834 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -34.918 -3.495 9.288 1.00 0.00 H new ATOM 546 N THR A 33 -37.293 -1.022 10.994 1.00 0.00 N ATOM 547 CA THR A 33 -37.838 -0.905 12.367 1.00 0.00 C ATOM 548 C THR A 33 -38.144 -2.286 12.941 1.00 0.00 C ATOM 549 O THR A 33 -38.832 -2.413 13.934 1.00 0.00 O ATOM 550 CB THR A 33 -39.130 -0.086 12.308 1.00 0.00 C ATOM 551 OG1 THR A 33 -38.835 1.016 11.473 1.00 0.00 O ATOM 552 CG2 THR A 33 -39.443 0.540 13.675 1.00 0.00 C ATOM 0 H THR A 33 -37.955 -0.841 10.239 1.00 0.00 H new ATOM 0 HA THR A 33 -37.103 -0.417 13.007 1.00 0.00 H new ATOM 0 HB THR A 33 -39.954 -0.719 11.980 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.628 1.586 11.391 1.00 0.00 H new ATOM 0 HG21 THR A 33 -40.365 1.117 13.608 1.00 0.00 H new ATOM 0 HG22 THR A 33 -39.561 -0.249 14.418 1.00 0.00 H new ATOM 0 HG23 THR A 33 -38.625 1.197 13.970 1.00 0.00 H new ATOM 560 N TYR A 34 -37.625 -3.299 12.297 1.00 0.00 N ATOM 561 CA TYR A 34 -37.868 -4.683 12.782 1.00 0.00 C ATOM 562 C TYR A 34 -36.634 -5.553 12.563 1.00 0.00 C ATOM 563 O TYR A 34 -35.988 -5.970 13.503 1.00 0.00 O ATOM 564 CB TYR A 34 -39.038 -5.287 11.989 1.00 0.00 C ATOM 565 CG TYR A 34 -40.278 -4.405 12.146 1.00 0.00 C ATOM 566 CD1 TYR A 34 -40.508 -3.359 11.276 1.00 0.00 C ATOM 567 CD2 TYR A 34 -41.191 -4.650 13.152 1.00 0.00 C ATOM 568 CE1 TYR A 34 -41.634 -2.573 11.409 1.00 0.00 C ATOM 569 CE2 TYR A 34 -42.316 -3.862 13.284 1.00 0.00 C ATOM 570 CZ TYR A 34 -42.546 -2.818 12.414 1.00 0.00 C ATOM 571 OH TYR A 34 -43.672 -2.032 12.545 1.00 0.00 O ATOM 0 H TYR A 34 -37.046 -3.225 11.460 1.00 0.00 H new ATOM 0 HA TYR A 34 -38.096 -4.648 13.847 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -38.771 -5.371 10.936 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -39.250 -6.295 12.346 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -39.801 -3.154 10.485 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -41.023 -5.465 13.841 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -41.803 -1.759 10.720 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -43.022 -4.065 14.076 1.00 0.00 H new ATOM 0 HH TYR A 34 -44.204 -2.347 13.305 1.00 0.00 H new ATOM 581 N CYS A 35 -36.333 -5.807 11.319 1.00 0.00 N ATOM 582 CA CYS A 35 -35.147 -6.648 11.006 1.00 0.00 C ATOM 583 C CYS A 35 -33.866 -6.012 11.517 1.00 0.00 C ATOM 584 O CYS A 35 -33.893 -5.100 12.321 1.00 0.00 O ATOM 585 CB CYS A 35 -35.023 -6.771 9.480 1.00 0.00 C ATOM 586 SG CYS A 35 -36.464 -7.326 8.560 1.00 0.00 S ATOM 0 H CYS A 35 -36.855 -5.470 10.510 1.00 0.00 H new ATOM 0 HA CYS A 35 -35.283 -7.618 11.485 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -34.732 -5.796 9.089 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -34.204 -7.458 9.265 1.00 0.00 H new ATOM 591 N ASN A 36 -32.765 -6.522 11.030 1.00 0.00 N ATOM 592 CA ASN A 36 -31.444 -5.992 11.444 1.00 0.00 C ATOM 593 C ASN A 36 -30.687 -5.505 10.217 1.00 0.00 C ATOM 594 O ASN A 36 -29.537 -5.122 10.298 1.00 0.00 O ATOM 595 CB ASN A 36 -30.647 -7.128 12.101 1.00 0.00 C ATOM 596 CG ASN A 36 -29.270 -6.606 12.515 1.00 0.00 C ATOM 597 OD1 ASN A 36 -29.053 -5.417 12.630 1.00 0.00 O ATOM 598 ND2 ASN A 36 -28.312 -7.463 12.748 1.00 0.00 N ATOM 0 H ASN A 36 -32.730 -7.289 10.358 1.00 0.00 H new ATOM 0 HA ASN A 36 -31.577 -5.166 12.143 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -31.182 -7.507 12.972 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -30.539 -7.961 11.406 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -27.388 -7.132 13.025 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -28.488 -8.463 12.653 1.00 0.00 H new ATOM 605 N PHE A 37 -31.360 -5.533 9.094 1.00 0.00 N ATOM 606 CA PHE A 37 -30.717 -5.080 7.840 1.00 0.00 C ATOM 607 C PHE A 37 -30.845 -3.577 7.694 1.00 0.00 C ATOM 608 O PHE A 37 -31.771 -2.982 8.210 1.00 0.00 O ATOM 609 CB PHE A 37 -31.432 -5.754 6.659 1.00 0.00 C ATOM 610 CG PHE A 37 -30.468 -5.853 5.478 1.00 0.00 C ATOM 611 CD1 PHE A 37 -29.433 -6.772 5.487 1.00 0.00 C ATOM 612 CD2 PHE A 37 -30.620 -5.023 4.383 1.00 0.00 C ATOM 613 CE1 PHE A 37 -28.567 -6.856 4.417 1.00 0.00 C ATOM 614 CE2 PHE A 37 -29.751 -5.109 3.315 1.00 0.00 C ATOM 615 CZ PHE A 37 -28.726 -6.026 3.333 1.00 0.00 C ATOM 0 H PHE A 37 -32.325 -5.851 8.999 1.00 0.00 H new ATOM 0 HA PHE A 37 -29.660 -5.345 7.859 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -31.777 -6.747 6.946 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -32.314 -5.179 6.377 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -29.303 -7.427 6.336 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.424 -4.303 4.363 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -27.762 -7.576 4.431 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -29.876 -4.456 2.464 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.047 -6.094 2.496 1.00 0.00 H new ATOM 625 N SER A 38 -29.913 -2.983 6.999 1.00 0.00 N ATOM 626 CA SER A 38 -29.974 -1.518 6.817 1.00 0.00 C ATOM 627 C SER A 38 -29.506 -1.121 5.428 1.00 0.00 C ATOM 628 O SER A 38 -28.839 -1.882 4.754 1.00 0.00 O ATOM 629 CB SER A 38 -29.061 -0.863 7.857 1.00 0.00 C ATOM 630 OG SER A 38 -29.364 0.519 7.761 1.00 0.00 O ATOM 0 H SER A 38 -29.122 -3.450 6.556 1.00 0.00 H new ATOM 0 HA SER A 38 -31.006 -1.188 6.939 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.258 -1.246 8.858 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.010 -1.057 7.643 1.00 0.00 H new ATOM 0 HG SER A 38 -28.809 1.020 8.395 1.00 0.00 H new ATOM 636 N PHE A 39 -29.870 0.071 5.034 1.00 0.00 N ATOM 637 CA PHE A 39 -29.473 0.566 3.697 1.00 0.00 C ATOM 638 C PHE A 39 -28.740 1.900 3.810 1.00 0.00 C ATOM 639 O PHE A 39 -28.808 2.567 4.821 1.00 0.00 O ATOM 640 CB PHE A 39 -30.758 0.752 2.888 1.00 0.00 C ATOM 641 CG PHE A 39 -31.689 -0.429 3.185 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.434 -0.454 4.352 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.767 -1.503 2.316 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.237 -1.537 4.646 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.574 -2.584 2.613 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.308 -2.599 3.777 1.00 0.00 C ATOM 0 H PHE A 39 -30.428 0.721 5.588 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.799 -0.143 3.216 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -31.241 1.692 3.153 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -30.532 0.799 1.823 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.386 0.380 5.037 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -31.194 -1.496 1.401 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.811 -1.550 5.561 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.629 -3.419 1.930 1.00 0.00 H new ATOM 0 HZ PHE A 39 -33.939 -3.445 4.007 1.00 0.00 H new ATOM 656 N LYS A 40 -28.041 2.254 2.774 1.00 0.00 N ATOM 657 CA LYS A 40 -27.295 3.534 2.795 1.00 0.00 C ATOM 658 C LYS A 40 -28.172 4.685 2.312 1.00 0.00 C ATOM 659 O LYS A 40 -27.850 5.838 2.519 1.00 0.00 O ATOM 660 CB LYS A 40 -26.091 3.369 1.855 1.00 0.00 C ATOM 661 CG LYS A 40 -25.336 4.701 1.694 1.00 0.00 C ATOM 662 CD LYS A 40 -24.926 5.221 3.071 1.00 0.00 C ATOM 663 CE LYS A 40 -23.678 6.094 2.926 1.00 0.00 C ATOM 664 NZ LYS A 40 -22.506 5.266 2.526 1.00 0.00 N ATOM 0 H LYS A 40 -27.954 1.712 1.914 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.977 3.768 3.811 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -25.417 2.609 2.250 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -26.430 3.018 0.880 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -24.454 4.559 1.069 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -25.969 5.432 1.191 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -25.739 5.798 3.512 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -24.725 4.387 3.743 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -23.854 6.870 2.181 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -23.469 6.599 3.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -21.634 5.700 2.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -22.607 4.309 2.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -22.458 5.210 1.489 1.00 0.00 H new ATOM 678 N THR A 41 -29.271 4.348 1.686 1.00 0.00 N ATOM 679 CA THR A 41 -30.184 5.409 1.180 1.00 0.00 C ATOM 680 C THR A 41 -31.616 5.171 1.630 1.00 0.00 C ATOM 681 O THR A 41 -32.004 4.058 1.929 1.00 0.00 O ATOM 682 CB THR A 41 -30.142 5.382 -0.347 1.00 0.00 C ATOM 683 OG1 THR A 41 -30.906 4.251 -0.722 1.00 0.00 O ATOM 684 CG2 THR A 41 -28.720 5.072 -0.845 1.00 0.00 C ATOM 0 H THR A 41 -29.571 3.390 1.506 1.00 0.00 H new ATOM 0 HA THR A 41 -29.857 6.371 1.574 1.00 0.00 H new ATOM 0 HB THR A 41 -30.489 6.336 -0.746 1.00 0.00 H new ATOM 0 HG1 THR A 41 -30.921 4.176 -1.699 1.00 0.00 H new ATOM 0 HG21 THR A 41 -28.711 5.057 -1.935 1.00 0.00 H new ATOM 0 HG22 THR A 41 -28.034 5.839 -0.487 1.00 0.00 H new ATOM 0 HG23 THR A 41 -28.406 4.099 -0.466 1.00 0.00 H new ATOM 692 N LYS A 42 -32.377 6.230 1.670 1.00 0.00 N ATOM 693 CA LYS A 42 -33.784 6.103 2.095 1.00 0.00 C ATOM 694 C LYS A 42 -34.609 5.415 1.015 1.00 0.00 C ATOM 695 O LYS A 42 -35.694 4.932 1.270 1.00 0.00 O ATOM 696 CB LYS A 42 -34.346 7.513 2.327 1.00 0.00 C ATOM 697 CG LYS A 42 -35.612 7.417 3.181 1.00 0.00 C ATOM 698 CD LYS A 42 -36.270 8.796 3.257 1.00 0.00 C ATOM 699 CE LYS A 42 -37.115 8.880 4.530 1.00 0.00 C ATOM 700 NZ LYS A 42 -37.846 10.178 4.587 1.00 0.00 N ATOM 0 H LYS A 42 -32.078 7.174 1.425 1.00 0.00 H new ATOM 0 HA LYS A 42 -33.834 5.507 3.007 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -33.603 8.136 2.826 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -34.572 7.989 1.373 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -36.303 6.694 2.749 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -35.365 7.063 4.182 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -35.509 9.576 3.259 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -36.895 8.963 2.380 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -37.826 8.054 4.557 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -36.475 8.778 5.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -38.414 10.218 5.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -37.162 10.962 4.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -38.472 10.261 3.760 1.00 0.00 H new ATOM 714 N GLY A 43 -34.076 5.384 -0.177 1.00 0.00 N ATOM 715 CA GLY A 43 -34.816 4.729 -1.292 1.00 0.00 C ATOM 716 C GLY A 43 -34.947 3.229 -1.029 1.00 0.00 C ATOM 717 O GLY A 43 -36.027 2.731 -0.781 1.00 0.00 O ATOM 0 H GLY A 43 -33.169 5.780 -0.425 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -35.805 5.176 -1.394 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -34.293 4.896 -2.233 1.00 0.00 H new ATOM 721 N ASN A 44 -33.841 2.540 -1.088 1.00 0.00 N ATOM 722 CA ASN A 44 -33.879 1.081 -0.847 1.00 0.00 C ATOM 723 C ASN A 44 -34.677 0.765 0.413 1.00 0.00 C ATOM 724 O ASN A 44 -35.339 -0.250 0.494 1.00 0.00 O ATOM 725 CB ASN A 44 -32.440 0.585 -0.661 1.00 0.00 C ATOM 726 CG ASN A 44 -31.735 0.556 -2.018 1.00 0.00 C ATOM 727 OD1 ASN A 44 -32.085 1.419 -2.933 1.00 0.00 O flip ATOM 728 ND2 ASN A 44 -30.860 -0.252 -2.258 1.00 0.00 N flip ATOM 0 H ASN A 44 -32.920 2.927 -1.292 1.00 0.00 H new ATOM 0 HA ASN A 44 -34.355 0.589 -1.695 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.904 1.239 0.026 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -32.441 -0.411 -0.218 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -30.582 -0.929 -1.547 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -30.403 -0.253 -3.170 1.00 0.00 H new ATOM 735 N LEU A 45 -34.595 1.639 1.378 1.00 0.00 N ATOM 736 CA LEU A 45 -35.344 1.402 2.635 1.00 0.00 C ATOM 737 C LEU A 45 -36.837 1.338 2.338 1.00 0.00 C ATOM 738 O LEU A 45 -37.521 0.427 2.760 1.00 0.00 O ATOM 739 CB LEU A 45 -35.045 2.580 3.597 1.00 0.00 C ATOM 740 CG LEU A 45 -35.890 2.478 4.901 1.00 0.00 C ATOM 741 CD1 LEU A 45 -37.360 2.904 4.647 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.843 1.038 5.448 1.00 0.00 C ATOM 0 H LEU A 45 -34.046 2.498 1.348 1.00 0.00 H new ATOM 0 HA LEU A 45 -35.041 0.458 3.089 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.984 2.586 3.849 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -35.259 3.524 3.096 1.00 0.00 H new ATOM 0 HG LEU A 45 -35.462 3.157 5.639 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.928 2.823 5.574 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -37.384 3.935 4.295 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.802 2.253 3.893 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -36.437 0.976 6.360 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -36.248 0.353 4.704 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.811 0.766 5.668 1.00 0.00 H new ATOM 754 N THR A 46 -37.315 2.309 1.608 1.00 0.00 N ATOM 755 CA THR A 46 -38.757 2.322 1.270 1.00 0.00 C ATOM 756 C THR A 46 -39.146 1.036 0.556 1.00 0.00 C ATOM 757 O THR A 46 -40.243 0.539 0.719 1.00 0.00 O ATOM 758 CB THR A 46 -39.024 3.504 0.334 1.00 0.00 C ATOM 759 OG1 THR A 46 -38.638 4.654 1.060 1.00 0.00 O ATOM 760 CG2 THR A 46 -40.530 3.685 0.098 1.00 0.00 C ATOM 0 H THR A 46 -36.770 3.086 1.236 1.00 0.00 H new ATOM 0 HA THR A 46 -39.341 2.410 2.186 1.00 0.00 H new ATOM 0 HB THR A 46 -38.504 3.349 -0.612 1.00 0.00 H new ATOM 0 HG1 THR A 46 -37.672 4.789 0.969 1.00 0.00 H new ATOM 0 HG21 THR A 46 -40.695 4.531 -0.570 1.00 0.00 H new ATOM 0 HG22 THR A 46 -40.939 2.781 -0.353 1.00 0.00 H new ATOM 0 HG23 THR A 46 -41.028 3.872 1.050 1.00 0.00 H new ATOM 768 N LYS A 47 -38.237 0.519 -0.227 1.00 0.00 N ATOM 769 CA LYS A 47 -38.535 -0.735 -0.961 1.00 0.00 C ATOM 770 C LYS A 47 -38.801 -1.877 0.015 1.00 0.00 C ATOM 771 O LYS A 47 -39.709 -2.660 -0.176 1.00 0.00 O ATOM 772 CB LYS A 47 -37.318 -1.093 -1.827 1.00 0.00 C ATOM 773 CG LYS A 47 -37.656 -0.847 -3.299 1.00 0.00 C ATOM 774 CD LYS A 47 -36.365 -0.865 -4.119 1.00 0.00 C ATOM 775 CE LYS A 47 -35.651 -2.199 -3.900 1.00 0.00 C ATOM 776 NZ LYS A 47 -34.721 -2.482 -5.028 1.00 0.00 N ATOM 0 H LYS A 47 -37.309 0.911 -0.387 1.00 0.00 H new ATOM 0 HA LYS A 47 -39.421 -0.588 -1.579 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -36.458 -0.490 -1.534 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -37.043 -2.137 -1.674 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -38.342 -1.613 -3.660 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -38.161 0.112 -3.414 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -36.590 -0.728 -5.177 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -35.719 -0.039 -3.821 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -35.097 -2.172 -2.962 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -36.384 -3.001 -3.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -34.244 -3.391 -4.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -35.258 -2.528 -5.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -34.011 -1.725 -5.091 1.00 0.00 H new ATOM 790 N HIS A 48 -37.999 -1.952 1.046 1.00 0.00 N ATOM 791 CA HIS A 48 -38.198 -3.038 2.040 1.00 0.00 C ATOM 792 C HIS A 48 -39.498 -2.828 2.804 1.00 0.00 C ATOM 793 O HIS A 48 -40.088 -3.765 3.303 1.00 0.00 O ATOM 794 CB HIS A 48 -37.024 -3.014 3.036 1.00 0.00 C ATOM 795 CG HIS A 48 -37.284 -4.034 4.151 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.504 -5.278 3.967 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.322 -3.857 5.533 1.00 0.00 C ATOM 798 CE1 HIS A 48 -37.672 -5.886 5.079 1.00 0.00 C ATOM 799 NE2 HIS A 48 -37.569 -5.051 6.088 1.00 0.00 N ATOM 0 H HIS A 48 -37.226 -1.315 1.238 1.00 0.00 H new ATOM 0 HA HIS A 48 -38.244 -3.995 1.521 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -36.092 -3.249 2.523 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.912 -2.016 3.459 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.541 -5.728 3.052 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.178 -2.926 6.061 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -37.872 -6.943 5.176 1.00 0.00 H new ATOM 807 N MET A 49 -39.922 -1.595 2.881 1.00 0.00 N ATOM 808 CA MET A 49 -41.181 -1.300 3.606 1.00 0.00 C ATOM 809 C MET A 49 -42.384 -1.464 2.685 1.00 0.00 C ATOM 810 O MET A 49 -43.457 -1.834 3.119 1.00 0.00 O ATOM 811 CB MET A 49 -41.128 0.155 4.095 1.00 0.00 C ATOM 812 CG MET A 49 -40.238 0.235 5.336 1.00 0.00 C ATOM 813 SD MET A 49 -40.805 -0.628 6.822 1.00 0.00 S ATOM 814 CE MET A 49 -39.288 -0.436 7.790 1.00 0.00 C ATOM 0 H MET A 49 -39.451 -0.787 2.474 1.00 0.00 H new ATOM 0 HA MET A 49 -41.283 -1.991 4.442 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.737 0.801 3.310 1.00 0.00 H new ATOM 0 HB3 MET A 49 -42.132 0.510 4.329 1.00 0.00 H new ATOM 0 HG2 MET A 49 -39.256 -0.157 5.072 1.00 0.00 H new ATOM 0 HG3 MET A 49 -40.104 1.287 5.588 1.00 0.00 H new ATOM 0 HE1 MET A 49 -39.540 -0.340 8.846 1.00 0.00 H new ATOM 0 HE2 MET A 49 -38.652 -1.309 7.646 1.00 0.00 H new ATOM 0 HE3 MET A 49 -38.757 0.458 7.461 1.00 0.00 H new ATOM 824 N LYS A 50 -42.184 -1.185 1.425 1.00 0.00 N ATOM 825 CA LYS A 50 -43.303 -1.318 0.460 1.00 0.00 C ATOM 826 C LYS A 50 -43.927 -2.705 0.547 1.00 0.00 C ATOM 827 O LYS A 50 -45.081 -2.849 0.895 1.00 0.00 O ATOM 828 CB LYS A 50 -42.747 -1.113 -0.957 1.00 0.00 C ATOM 829 CG LYS A 50 -43.869 -1.329 -1.975 1.00 0.00 C ATOM 830 CD LYS A 50 -43.403 -0.832 -3.346 1.00 0.00 C ATOM 831 CE LYS A 50 -43.949 0.577 -3.581 1.00 0.00 C ATOM 832 NZ LYS A 50 -45.386 0.521 -3.969 1.00 0.00 N ATOM 0 H LYS A 50 -41.298 -0.873 1.028 1.00 0.00 H new ATOM 0 HA LYS A 50 -44.066 -0.575 0.692 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -42.337 -0.108 -1.058 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.931 -1.810 -1.144 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -44.131 -2.386 -2.027 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -44.766 -0.793 -1.665 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -42.314 -0.826 -3.393 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -43.752 -1.506 -4.129 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -43.833 1.174 -2.676 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -43.374 1.071 -4.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -45.687 1.452 -4.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -45.516 -0.190 -4.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -45.959 0.261 -3.141 1.00 0.00 H new ATOM 846 N SER A 51 -43.149 -3.703 0.226 1.00 0.00 N ATOM 847 CA SER A 51 -43.678 -5.088 0.284 1.00 0.00 C ATOM 848 C SER A 51 -44.469 -5.309 1.567 1.00 0.00 C ATOM 849 O SER A 51 -44.375 -4.533 2.498 1.00 0.00 O ATOM 850 CB SER A 51 -42.491 -6.061 0.261 1.00 0.00 C ATOM 851 OG SER A 51 -43.077 -7.316 -0.054 1.00 0.00 O ATOM 0 H SER A 51 -42.177 -3.617 -0.071 1.00 0.00 H new ATOM 0 HA SER A 51 -44.338 -5.255 -0.568 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.751 -5.769 -0.484 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.981 -6.090 1.224 1.00 0.00 H new ATOM 0 HG SER A 51 -42.379 -8.003 -0.091 1.00 0.00 H new ATOM 857 N LYS A 52 -45.236 -6.363 1.594 1.00 0.00 N ATOM 858 CA LYS A 52 -46.038 -6.646 2.808 1.00 0.00 C ATOM 859 C LYS A 52 -45.154 -7.186 3.926 1.00 0.00 C ATOM 860 O LYS A 52 -45.554 -8.055 4.675 1.00 0.00 O ATOM 861 CB LYS A 52 -47.093 -7.704 2.457 1.00 0.00 C ATOM 862 CG LYS A 52 -48.381 -7.400 3.222 1.00 0.00 C ATOM 863 CD LYS A 52 -49.422 -8.474 2.902 1.00 0.00 C ATOM 864 CE LYS A 52 -50.710 -8.168 3.666 1.00 0.00 C ATOM 865 NZ LYS A 52 -51.876 -8.820 3.005 1.00 0.00 N ATOM 0 H LYS A 52 -45.340 -7.034 0.833 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.507 -5.723 3.148 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -47.284 -7.703 1.384 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -46.728 -8.698 2.715 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -48.184 -7.375 4.294 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -48.759 -6.416 2.945 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -49.618 -8.500 1.830 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -49.045 -9.458 3.181 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -50.623 -8.521 4.694 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -50.866 -7.090 3.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -52.743 -8.602 3.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -51.968 -8.464 2.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -51.732 -9.850 2.984 1.00 0.00 H new ATOM 879 N ALA A 53 -43.963 -6.660 4.019 1.00 0.00 N ATOM 880 CA ALA A 53 -43.039 -7.130 5.080 1.00 0.00 C ATOM 881 C ALA A 53 -43.692 -7.021 6.452 1.00 0.00 C ATOM 882 O ALA A 53 -44.544 -7.814 6.802 1.00 0.00 O ATOM 883 CB ALA A 53 -41.786 -6.243 5.059 1.00 0.00 C ATOM 0 H ALA A 53 -43.595 -5.930 3.409 1.00 0.00 H new ATOM 0 HA ALA A 53 -42.785 -8.174 4.895 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -41.093 -6.573 5.833 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -41.303 -6.318 4.084 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.070 -5.207 5.244 1.00 0.00 H new ATOM 889 N HIS A 54 -43.278 -6.042 7.209 1.00 0.00 N ATOM 890 CA HIS A 54 -43.864 -5.871 8.553 1.00 0.00 C ATOM 891 C HIS A 54 -43.856 -4.409 8.980 1.00 0.00 C ATOM 892 O HIS A 54 -42.920 -3.949 9.599 1.00 0.00 O ATOM 893 CB HIS A 54 -43.027 -6.680 9.546 1.00 0.00 C ATOM 894 CG HIS A 54 -41.576 -6.764 9.059 1.00 0.00 C ATOM 895 ND1 HIS A 54 -40.970 -7.850 8.769 1.00 0.00 N ATOM 896 CD2 HIS A 54 -40.627 -5.758 8.869 1.00 0.00 C ATOM 897 CE1 HIS A 54 -39.761 -7.626 8.429 1.00 0.00 C ATOM 898 NE2 HIS A 54 -39.493 -6.346 8.470 1.00 0.00 N ATOM 0 H HIS A 54 -42.564 -5.361 6.951 1.00 0.00 H new ATOM 0 HA HIS A 54 -44.898 -6.215 8.532 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -43.063 -6.213 10.530 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -43.442 -7.682 9.653 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -41.397 -8.776 8.805 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -40.780 -4.699 9.017 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -39.053 -8.391 8.145 1.00 0.00 H new ATOM 906 N SER A 55 -44.908 -3.709 8.637 1.00 0.00 N ATOM 907 CA SER A 55 -44.999 -2.269 9.008 1.00 0.00 C ATOM 908 C SER A 55 -46.286 -1.998 9.778 1.00 0.00 C ATOM 909 O SER A 55 -46.741 -0.873 9.856 1.00 0.00 O ATOM 910 CB SER A 55 -45.010 -1.437 7.718 1.00 0.00 C ATOM 911 OG SER A 55 -43.654 -1.431 7.298 1.00 0.00 O ATOM 0 H SER A 55 -45.706 -4.074 8.117 1.00 0.00 H new ATOM 0 HA SER A 55 -44.149 -2.004 9.636 1.00 0.00 H new ATOM 0 HB2 SER A 55 -45.659 -1.881 6.963 1.00 0.00 H new ATOM 0 HB3 SER A 55 -45.376 -0.426 7.899 1.00 0.00 H new ATOM 0 HG SER A 55 -43.208 -0.630 7.644 1.00 0.00 H new ATOM 917 N LYS A 56 -46.849 -3.037 10.331 1.00 0.00 N ATOM 918 CA LYS A 56 -48.106 -2.865 11.102 1.00 0.00 C ATOM 919 C LYS A 56 -48.144 -3.819 12.291 1.00 0.00 C ATOM 920 O LYS A 56 -47.648 -3.508 13.356 1.00 0.00 O ATOM 921 CB LYS A 56 -49.290 -3.182 10.176 1.00 0.00 C ATOM 922 CG LYS A 56 -49.498 -2.016 9.208 1.00 0.00 C ATOM 923 CD LYS A 56 -50.714 -2.306 8.327 1.00 0.00 C ATOM 924 CE LYS A 56 -50.787 -1.264 7.210 1.00 0.00 C ATOM 925 NZ LYS A 56 -51.112 0.079 7.768 1.00 0.00 N ATOM 0 H LYS A 56 -46.493 -3.992 10.281 1.00 0.00 H new ATOM 0 HA LYS A 56 -48.161 -1.841 11.472 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -49.098 -4.101 9.622 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -50.193 -3.348 10.764 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -49.648 -1.090 9.762 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -48.611 -1.878 8.590 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -50.640 -3.307 7.902 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -51.625 -2.280 8.925 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -49.835 -1.223 6.680 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -51.545 -1.555 6.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -51.291 0.744 6.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -51.960 0.010 8.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -50.312 0.421 8.338 1.00 0.00 H new ATOM 939 N LYS A 57 -48.733 -4.966 12.088 1.00 0.00 N ATOM 940 CA LYS A 57 -48.813 -5.949 13.191 1.00 0.00 C ATOM 941 C LYS A 57 -47.426 -6.250 13.751 1.00 0.00 C ATOM 942 O LYS A 57 -46.513 -6.294 12.943 1.00 0.00 O ATOM 943 CB LYS A 57 -49.415 -7.248 12.635 1.00 0.00 C ATOM 944 CG LYS A 57 -49.493 -8.289 13.754 1.00 0.00 C ATOM 945 CD LYS A 57 -48.467 -9.392 13.484 1.00 0.00 C ATOM 946 CE LYS A 57 -48.551 -10.442 14.596 1.00 0.00 C ATOM 947 NZ LYS A 57 -49.565 -11.480 14.258 1.00 0.00 N ATOM 948 OXT LYS A 57 -47.355 -6.420 14.957 1.00 0.00 O ATOM 0 H LYS A 57 -49.159 -5.259 11.208 1.00 0.00 H new ATOM 0 HA LYS A 57 -49.430 -5.540 13.991 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -50.409 -7.058 12.230 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -48.803 -7.624 11.815 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -49.296 -7.820 14.718 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -50.496 -8.713 13.804 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -48.659 -9.854 12.516 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -47.463 -8.969 13.442 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -47.577 -10.910 14.737 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -48.814 -9.962 15.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -49.609 -12.184 15.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -50.497 -11.032 14.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -49.298 -11.950 13.370 1.00 0.00 H new TER 962 LYS A 57 HETATM 963 ZN ZN A 60 -20.579 -4.268 -3.067 1.00 0.00 ZN HETATM 964 ZN ZN A 61 -37.744 -5.488 8.037 1.00 0.00 ZN