USER MOD reduce.3.24.130724 H: found=0, std=0, add=635, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 634 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 85 ASN : amide:sc= 0.407 K(o=0.39,f=-0.35) USER MOD Set 1.2: A 95 MET CE :methyl -178:sc= -0.0216 (180deg=-0.023) USER MOD Set 2.1: A 80 GLN : amide:sc= 1.54 K(o=2.8,f=0.2) USER MOD Set 2.2: A 102 THR OG1 : rot 95:sc= 1.31 USER MOD Set 3.1: A 38 GLN : amide:sc= 0.706 K(o=0.71,f=-0.37) USER MOD Set 3.2: A 41 LYS NZ :NH3+ -111:sc= 0.00132 (180deg=0) USER MOD Set 4.1: A 30 THR OG1 : rot -160:sc= 1.97 USER MOD Set 4.2: A 63 TYR OH : rot 30:sc= 0.996 USER MOD Single : A 29 GLN : amide:sc= 0.43 K(o=0.43,f=-0.44) USER MOD Single : A 37 THR OG1 : rot 76:sc= 1.11 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.0351 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 121:sc= 0.258 USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 62 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ 168:sc= 0.863 (180deg=0.761) USER MOD Single : A 69 SER OG : rot -137:sc= 1.28 USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 81 HIS : no HD1:sc= -0.043 X(o=-0.043,f=-0.15) USER MOD Single : A 82 GLN : amide:sc= 0 X(o=0,f=-0.098) USER MOD Single : A 83 MET CE :methyl 172:sc=-0.00105 (180deg=-0.137) USER MOD Single : A 86 GLN : amide:sc= 0.668 K(o=0.67,f=-2!) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 96 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 103 SER OG : rot 134:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 27 N GLN A 29 15.424 2.758 4.946 1.00 0.83 N ATOM 28 CA GLN A 29 14.718 1.916 3.971 1.00 0.60 C ATOM 29 C GLN A 29 15.004 0.428 4.211 1.00 0.51 C ATOM 30 O GLN A 29 15.987 0.071 4.868 1.00 0.69 O ATOM 31 CB GLN A 29 15.086 2.334 2.524 1.00 0.65 C ATOM 32 CG GLN A 29 13.810 2.612 1.725 1.00 0.99 C ATOM 33 CD GLN A 29 13.989 3.528 0.522 1.00 1.74 C ATOM 34 OE1 GLN A 29 15.049 3.644 -0.090 1.00 2.44 O ATOM 35 NE2 GLN A 29 12.934 4.199 0.140 1.00 2.16 N ATOM 0 HA GLN A 29 13.647 2.067 4.105 1.00 0.60 H new ATOM 0 HB2 GLN A 29 15.716 3.223 2.542 1.00 0.65 H new ATOM 0 HB3 GLN A 29 15.663 1.544 2.043 1.00 0.65 H new ATOM 0 HG2 GLN A 29 13.401 1.662 1.381 1.00 0.99 H new ATOM 0 HG3 GLN A 29 13.071 3.055 2.393 1.00 0.99 H new ATOM 0 HE21 GLN A 29 12.056 4.101 0.649 1.00 2.16 H new ATOM 0 HE22 GLN A 29 12.989 4.820 -0.667 1.00 2.16 H new ATOM 44 N THR A 30 14.172 -0.439 3.634 1.00 0.42 N ATOM 45 CA THR A 30 14.475 -1.860 3.392 1.00 0.41 C ATOM 46 C THR A 30 14.633 -2.113 1.886 1.00 0.49 C ATOM 47 O THR A 30 14.435 -1.207 1.071 1.00 0.65 O ATOM 48 CB THR A 30 13.386 -2.791 3.942 1.00 0.37 C ATOM 49 OG1 THR A 30 12.176 -2.465 3.321 1.00 0.44 O ATOM 50 CG2 THR A 30 13.192 -2.705 5.449 1.00 0.53 C ATOM 0 H THR A 30 13.242 -0.171 3.311 1.00 0.42 H new ATOM 0 HA THR A 30 15.405 -2.081 3.916 1.00 0.41 H new ATOM 0 HB THR A 30 13.708 -3.810 3.728 1.00 0.37 H new ATOM 0 HG1 THR A 30 11.431 -2.809 3.856 1.00 0.44 H new ATOM 0 HG21 THR A 30 12.405 -3.394 5.754 1.00 0.53 H new ATOM 0 HG22 THR A 30 14.122 -2.971 5.951 1.00 0.53 H new ATOM 0 HG23 THR A 30 12.910 -1.688 5.722 1.00 0.53 H new ATOM 58 N GLU A 31 14.930 -3.347 1.478 1.00 0.53 N ATOM 59 CA GLU A 31 14.713 -3.799 0.097 1.00 0.58 C ATOM 60 C GLU A 31 13.211 -3.966 -0.227 1.00 0.45 C ATOM 61 O GLU A 31 12.795 -3.741 -1.368 1.00 0.45 O ATOM 62 CB GLU A 31 15.464 -5.123 -0.104 1.00 0.77 C ATOM 63 CG GLU A 31 16.989 -4.944 -0.109 1.00 1.10 C ATOM 64 CD GLU A 31 17.710 -6.292 -0.204 1.00 2.17 C ATOM 65 OE1 GLU A 31 17.806 -7.002 0.828 1.00 3.37 O ATOM 66 OE2 GLU A 31 18.210 -6.652 -1.298 1.00 2.70 O ATOM 0 H GLU A 31 15.326 -4.061 2.090 1.00 0.53 H new ATOM 0 HA GLU A 31 15.096 -3.042 -0.588 1.00 0.58 H new ATOM 0 HB2 GLU A 31 15.186 -5.818 0.689 1.00 0.77 H new ATOM 0 HB3 GLU A 31 15.152 -5.574 -1.046 1.00 0.77 H new ATOM 0 HG2 GLU A 31 17.280 -4.314 -0.950 1.00 1.10 H new ATOM 0 HG3 GLU A 31 17.299 -4.427 0.799 1.00 1.10 H new ATOM 73 N GLY A 32 12.389 -4.307 0.775 1.00 0.40 N ATOM 74 CA GLY A 32 10.947 -4.535 0.634 1.00 0.32 C ATOM 75 C GLY A 32 10.141 -3.271 0.336 1.00 0.26 C ATOM 76 O GLY A 32 9.248 -3.313 -0.505 1.00 0.29 O ATOM 0 H GLY A 32 12.719 -4.435 1.732 1.00 0.40 H new ATOM 0 HA2 GLY A 32 10.781 -5.256 -0.166 1.00 0.32 H new ATOM 0 HA3 GLY A 32 10.570 -4.985 1.552 1.00 0.32 H new ATOM 80 N GLU A 33 10.494 -2.130 0.940 1.00 0.24 N ATOM 81 CA GLU A 33 9.901 -0.813 0.691 1.00 0.23 C ATOM 82 C GLU A 33 9.816 -0.507 -0.811 1.00 0.26 C ATOM 83 O GLU A 33 8.766 -0.125 -1.333 1.00 0.28 O ATOM 84 CB GLU A 33 10.796 0.222 1.415 1.00 0.24 C ATOM 85 CG GLU A 33 10.053 1.403 2.032 1.00 0.27 C ATOM 86 CD GLU A 33 10.168 2.705 1.219 1.00 0.29 C ATOM 87 OE1 GLU A 33 10.668 3.712 1.780 1.00 1.20 O ATOM 88 OE2 GLU A 33 9.843 2.727 0.011 1.00 1.22 O ATOM 0 H GLU A 33 11.231 -2.099 1.644 1.00 0.24 H new ATOM 0 HA GLU A 33 8.878 -0.779 1.067 1.00 0.23 H new ATOM 0 HB2 GLU A 33 11.351 -0.289 2.202 1.00 0.24 H new ATOM 0 HB3 GLU A 33 11.529 0.605 0.705 1.00 0.24 H new ATOM 0 HG2 GLU A 33 9.000 1.143 2.136 1.00 0.27 H new ATOM 0 HG3 GLU A 33 10.439 1.578 3.036 1.00 0.27 H new ATOM 95 N LEU A 34 10.910 -0.787 -1.524 1.00 0.29 N ATOM 96 CA LEU A 34 11.074 -0.559 -2.954 1.00 0.33 C ATOM 97 C LEU A 34 10.198 -1.507 -3.760 1.00 0.33 C ATOM 98 O LEU A 34 9.402 -1.066 -4.588 1.00 0.35 O ATOM 99 CB LEU A 34 12.545 -0.783 -3.340 1.00 0.39 C ATOM 100 CG LEU A 34 13.579 -0.183 -2.383 1.00 0.36 C ATOM 101 CD1 LEU A 34 14.974 -0.416 -2.953 1.00 0.42 C ATOM 102 CD2 LEU A 34 13.361 1.313 -2.199 1.00 0.38 C ATOM 0 H LEU A 34 11.740 -1.197 -1.097 1.00 0.29 H new ATOM 0 HA LEU A 34 10.776 0.466 -3.176 1.00 0.33 H new ATOM 0 HB2 LEU A 34 12.723 -1.856 -3.413 1.00 0.39 H new ATOM 0 HB3 LEU A 34 12.709 -0.364 -4.333 1.00 0.39 H new ATOM 0 HG LEU A 34 13.472 -0.667 -1.412 1.00 0.36 H new ATOM 0 HD11 LEU A 34 15.718 0.008 -2.279 1.00 0.42 H new ATOM 0 HD12 LEU A 34 15.149 -1.486 -3.060 1.00 0.42 H new ATOM 0 HD13 LEU A 34 15.053 0.064 -3.928 1.00 0.42 H new ATOM 0 HD21 LEU A 34 14.111 1.708 -1.514 1.00 0.38 H new ATOM 0 HD22 LEU A 34 13.449 1.815 -3.163 1.00 0.38 H new ATOM 0 HD23 LEU A 34 12.367 1.488 -1.788 1.00 0.38 H new ATOM 114 N ARG A 35 10.323 -2.806 -3.477 1.00 0.33 N ATOM 115 CA ARG A 35 9.602 -3.893 -4.143 1.00 0.35 C ATOM 116 C ARG A 35 8.099 -3.698 -4.062 1.00 0.36 C ATOM 117 O ARG A 35 7.402 -3.777 -5.071 1.00 0.40 O ATOM 118 CB ARG A 35 9.963 -5.198 -3.431 1.00 0.39 C ATOM 119 CG ARG A 35 9.319 -6.423 -4.093 1.00 0.48 C ATOM 120 CD ARG A 35 10.374 -7.120 -4.973 1.00 0.73 C ATOM 121 NE ARG A 35 10.065 -8.499 -5.371 1.00 2.01 N ATOM 122 CZ ARG A 35 10.575 -9.152 -6.404 1.00 3.58 C ATOM 123 NH1 ARG A 35 11.429 -8.638 -7.240 1.00 4.16 N ATOM 124 NH2 ARG A 35 10.229 -10.378 -6.639 1.00 4.98 N ATOM 0 H ARG A 35 10.954 -3.142 -2.749 1.00 0.33 H new ATOM 0 HA ARG A 35 9.885 -3.912 -5.195 1.00 0.35 H new ATOM 0 HB2 ARG A 35 11.046 -5.318 -3.426 1.00 0.39 H new ATOM 0 HB3 ARG A 35 9.644 -5.141 -2.390 1.00 0.39 H new ATOM 0 HG2 ARG A 35 8.946 -7.111 -3.334 1.00 0.48 H new ATOM 0 HG3 ARG A 35 8.463 -6.120 -4.697 1.00 0.48 H new ATOM 0 HD2 ARG A 35 10.517 -6.525 -5.875 1.00 0.73 H new ATOM 0 HD3 ARG A 35 11.323 -7.121 -4.437 1.00 0.73 H new ATOM 0 HE ARG A 35 9.391 -9.004 -4.795 1.00 2.01 H new ATOM 0 HH11 ARG A 35 11.745 -7.676 -7.119 1.00 4.16 H new ATOM 0 HH12 ARG A 35 11.783 -9.197 -8.016 1.00 4.16 H new ATOM 0 HH21 ARG A 35 9.560 -10.845 -6.027 1.00 4.98 H new ATOM 0 HH22 ARG A 35 10.625 -10.876 -7.436 1.00 4.98 H new ATOM 138 N VAL A 36 7.614 -3.433 -2.853 1.00 0.37 N ATOM 139 CA VAL A 36 6.197 -3.238 -2.587 1.00 0.43 C ATOM 140 C VAL A 36 5.753 -1.963 -3.317 1.00 0.42 C ATOM 141 O VAL A 36 4.726 -1.984 -3.995 1.00 0.43 O ATOM 142 CB VAL A 36 5.957 -3.127 -1.060 1.00 0.47 C ATOM 143 CG1 VAL A 36 4.565 -2.573 -0.729 1.00 0.51 C ATOM 144 CG2 VAL A 36 6.148 -4.477 -0.343 1.00 0.47 C ATOM 0 H VAL A 36 8.201 -3.347 -2.024 1.00 0.37 H new ATOM 0 HA VAL A 36 5.613 -4.085 -2.947 1.00 0.43 H new ATOM 0 HB VAL A 36 6.708 -2.426 -0.696 1.00 0.47 H new ATOM 0 HG11 VAL A 36 4.445 -2.514 0.353 1.00 0.51 H new ATOM 0 HG12 VAL A 36 4.457 -1.578 -1.161 1.00 0.51 H new ATOM 0 HG13 VAL A 36 3.803 -3.233 -1.143 1.00 0.51 H new ATOM 0 HG21 VAL A 36 5.970 -4.350 0.725 1.00 0.47 H new ATOM 0 HG22 VAL A 36 5.443 -5.205 -0.745 1.00 0.47 H new ATOM 0 HG23 VAL A 36 7.166 -4.832 -0.501 1.00 0.47 H new ATOM 154 N THR A 37 6.563 -0.886 -3.283 1.00 0.41 N ATOM 155 CA THR A 37 6.270 0.336 -4.045 1.00 0.43 C ATOM 156 C THR A 37 6.145 0.069 -5.544 1.00 0.46 C ATOM 157 O THR A 37 5.256 0.623 -6.181 1.00 0.46 O ATOM 158 CB THR A 37 7.299 1.452 -3.792 1.00 0.42 C ATOM 159 OG1 THR A 37 7.389 1.811 -2.439 1.00 0.43 O ATOM 160 CG2 THR A 37 7.003 2.752 -4.537 1.00 0.48 C ATOM 0 H THR A 37 7.423 -0.841 -2.736 1.00 0.41 H new ATOM 0 HA THR A 37 5.303 0.682 -3.678 1.00 0.43 H new ATOM 0 HB THR A 37 8.226 1.008 -4.155 1.00 0.42 H new ATOM 0 HG1 THR A 37 7.895 1.127 -1.952 1.00 0.43 H new ATOM 0 HG21 THR A 37 7.774 3.487 -4.306 1.00 0.48 H new ATOM 0 HG22 THR A 37 6.993 2.562 -5.610 1.00 0.48 H new ATOM 0 HG23 THR A 37 6.031 3.136 -4.227 1.00 0.48 H new ATOM 168 N GLN A 38 6.971 -0.811 -6.114 1.00 0.48 N ATOM 169 CA GLN A 38 6.972 -1.089 -7.553 1.00 0.47 C ATOM 170 C GLN A 38 5.657 -1.690 -8.060 1.00 0.43 C ATOM 171 O GLN A 38 5.198 -1.312 -9.140 1.00 0.47 O ATOM 172 CB GLN A 38 8.113 -2.045 -7.927 1.00 0.56 C ATOM 173 CG GLN A 38 9.555 -1.526 -7.801 1.00 0.77 C ATOM 174 CD GLN A 38 9.710 -0.013 -7.927 1.00 0.76 C ATOM 175 OE1 GLN A 38 9.740 0.555 -9.014 1.00 1.74 O ATOM 176 NE2 GLN A 38 9.760 0.696 -6.822 1.00 0.73 N ATOM 0 H GLN A 38 7.659 -1.352 -5.591 1.00 0.48 H new ATOM 0 HA GLN A 38 7.108 -0.119 -8.032 1.00 0.47 H new ATOM 0 HB2 GLN A 38 8.022 -2.935 -7.304 1.00 0.56 H new ATOM 0 HB3 GLN A 38 7.960 -2.361 -8.959 1.00 0.56 H new ATOM 0 HG2 GLN A 38 9.954 -1.838 -6.836 1.00 0.77 H new ATOM 0 HG3 GLN A 38 10.165 -2.004 -8.568 1.00 0.77 H new ATOM 0 HE21 GLN A 38 9.735 0.230 -5.915 1.00 0.73 H new ATOM 0 HE22 GLN A 38 9.823 1.713 -6.871 1.00 0.73 H new ATOM 185 N ILE A 39 5.050 -2.614 -7.309 1.00 0.43 N ATOM 186 CA ILE A 39 3.783 -3.252 -7.725 1.00 0.43 C ATOM 187 C ILE A 39 2.592 -2.341 -7.392 1.00 0.40 C ATOM 188 O ILE A 39 1.631 -2.268 -8.159 1.00 0.36 O ATOM 189 CB ILE A 39 3.652 -4.669 -7.117 1.00 0.51 C ATOM 190 CG1 ILE A 39 4.960 -5.487 -7.270 1.00 0.41 C ATOM 191 CG2 ILE A 39 2.478 -5.383 -7.814 1.00 0.62 C ATOM 192 CD1 ILE A 39 4.905 -6.907 -6.695 1.00 0.69 C ATOM 0 H ILE A 39 5.409 -2.941 -6.412 1.00 0.43 H new ATOM 0 HA ILE A 39 3.787 -3.384 -8.807 1.00 0.43 H new ATOM 0 HB ILE A 39 3.463 -4.584 -6.047 1.00 0.51 H new ATOM 0 HG12 ILE A 39 5.211 -5.549 -8.329 1.00 0.41 H new ATOM 0 HG13 ILE A 39 5.770 -4.944 -6.782 1.00 0.41 H new ATOM 0 HG21 ILE A 39 2.366 -6.386 -7.402 1.00 0.62 H new ATOM 0 HG22 ILE A 39 1.560 -4.818 -7.651 1.00 0.62 H new ATOM 0 HG23 ILE A 39 2.677 -5.451 -8.884 1.00 0.62 H new ATOM 0 HD11 ILE A 39 5.865 -7.400 -6.849 1.00 0.69 H new ATOM 0 HD12 ILE A 39 4.689 -6.859 -5.628 1.00 0.69 H new ATOM 0 HD13 ILE A 39 4.122 -7.473 -7.199 1.00 0.69 H new ATOM 204 N LEU A 40 2.689 -1.538 -6.328 1.00 0.44 N ATOM 205 CA LEU A 40 1.714 -0.468 -6.060 1.00 0.40 C ATOM 206 C LEU A 40 1.470 0.484 -7.250 1.00 0.38 C ATOM 207 O LEU A 40 0.322 0.840 -7.514 1.00 0.36 O ATOM 208 CB LEU A 40 2.138 0.312 -4.801 1.00 0.43 C ATOM 209 CG LEU A 40 1.817 -0.450 -3.507 1.00 0.49 C ATOM 210 CD1 LEU A 40 2.420 0.280 -2.309 1.00 0.73 C ATOM 211 CD2 LEU A 40 0.315 -0.577 -3.255 1.00 0.34 C ATOM 0 H LEU A 40 3.434 -1.606 -5.635 1.00 0.44 H new ATOM 0 HA LEU A 40 0.754 -0.956 -5.893 1.00 0.40 H new ATOM 0 HB2 LEU A 40 3.208 0.514 -4.845 1.00 0.43 H new ATOM 0 HB3 LEU A 40 1.632 1.277 -4.787 1.00 0.43 H new ATOM 0 HG LEU A 40 2.241 -1.447 -3.626 1.00 0.49 H new ATOM 0 HD11 LEU A 40 2.188 -0.267 -1.395 1.00 0.73 H new ATOM 0 HD12 LEU A 40 3.502 0.344 -2.429 1.00 0.73 H new ATOM 0 HD13 LEU A 40 2.002 1.285 -2.247 1.00 0.73 H new ATOM 0 HD21 LEU A 40 0.147 -1.124 -2.327 1.00 0.34 H new ATOM 0 HD22 LEU A 40 -0.126 0.417 -3.175 1.00 0.34 H new ATOM 0 HD23 LEU A 40 -0.149 -1.114 -4.082 1.00 0.34 H new ATOM 223 N LYS A 41 2.508 0.834 -8.016 1.00 0.41 N ATOM 224 CA LYS A 41 2.427 1.718 -9.208 1.00 0.38 C ATOM 225 C LYS A 41 1.508 1.194 -10.304 1.00 0.39 C ATOM 226 O LYS A 41 0.936 1.968 -11.071 1.00 0.50 O ATOM 227 CB LYS A 41 3.795 1.930 -9.862 1.00 0.60 C ATOM 228 CG LYS A 41 4.851 2.307 -8.841 1.00 0.85 C ATOM 229 CD LYS A 41 6.054 2.999 -9.477 1.00 1.38 C ATOM 230 CE LYS A 41 7.221 2.999 -8.488 1.00 1.92 C ATOM 231 NZ LYS A 41 8.432 3.590 -9.086 1.00 2.62 N ATOM 0 H LYS A 41 3.456 0.508 -7.829 1.00 0.41 H new ATOM 0 HA LYS A 41 2.026 2.649 -8.807 1.00 0.38 H new ATOM 0 HB2 LYS A 41 4.097 1.019 -10.379 1.00 0.60 H new ATOM 0 HB3 LYS A 41 3.721 2.714 -10.616 1.00 0.60 H new ATOM 0 HG2 LYS A 41 4.410 2.965 -8.093 1.00 0.85 H new ATOM 0 HG3 LYS A 41 5.185 1.410 -8.319 1.00 0.85 H new ATOM 0 HD2 LYS A 41 6.340 2.485 -10.394 1.00 1.38 H new ATOM 0 HD3 LYS A 41 5.796 4.022 -9.752 1.00 1.38 H new ATOM 0 HE2 LYS A 41 6.943 3.559 -7.595 1.00 1.92 H new ATOM 0 HE3 LYS A 41 7.431 1.978 -8.171 1.00 1.92 H new ATOM 0 HZ1 LYS A 41 9.147 2.848 -9.228 1.00 2.62 H new ATOM 0 HZ2 LYS A 41 8.192 4.020 -10.002 1.00 2.62 H new ATOM 0 HZ3 LYS A 41 8.812 4.320 -8.450 1.00 2.62 H new ATOM 245 N GLU A 42 1.420 -0.127 -10.404 1.00 0.40 N ATOM 246 CA GLU A 42 0.725 -0.886 -11.406 1.00 0.44 C ATOM 247 C GLU A 42 -0.685 -1.267 -11.014 1.00 0.43 C ATOM 248 O GLU A 42 -1.562 -1.358 -11.883 1.00 0.47 O ATOM 249 CB GLU A 42 1.526 -2.155 -11.547 1.00 0.53 C ATOM 250 CG GLU A 42 2.725 -2.113 -12.462 1.00 0.70 C ATOM 251 CD GLU A 42 3.352 -3.499 -12.676 1.00 1.22 C ATOM 252 OE1 GLU A 42 3.027 -4.194 -13.671 1.00 2.40 O ATOM 253 OE2 GLU A 42 4.193 -3.931 -11.852 1.00 1.65 O ATOM 0 H GLU A 42 1.876 -0.734 -9.723 1.00 0.40 H new ATOM 0 HA GLU A 42 0.638 -0.291 -12.315 1.00 0.44 H new ATOM 0 HB2 GLU A 42 1.868 -2.451 -10.555 1.00 0.53 H new ATOM 0 HB3 GLU A 42 0.857 -2.939 -11.901 1.00 0.53 H new ATOM 0 HG2 GLU A 42 2.428 -1.700 -13.426 1.00 0.70 H new ATOM 0 HG3 GLU A 42 3.474 -1.440 -12.044 1.00 0.70 H new ATOM 260 N LYS A 43 -0.919 -1.485 -9.715 1.00 0.38 N ATOM 261 CA LYS A 43 -2.281 -1.602 -9.239 1.00 0.39 C ATOM 262 C LYS A 43 -2.962 -0.230 -9.173 1.00 0.36 C ATOM 263 O LYS A 43 -4.184 -0.146 -9.319 1.00 0.45 O ATOM 264 CB LYS A 43 -2.366 -2.331 -7.896 1.00 0.40 C ATOM 265 CG LYS A 43 -1.678 -3.691 -7.815 1.00 0.43 C ATOM 266 CD LYS A 43 -2.284 -4.746 -8.743 1.00 0.60 C ATOM 267 CE LYS A 43 -1.421 -6.016 -8.723 1.00 0.82 C ATOM 268 NZ LYS A 43 -2.163 -7.197 -9.218 1.00 1.62 N ATOM 0 H LYS A 43 -0.198 -1.580 -9.000 1.00 0.38 H new ATOM 0 HA LYS A 43 -2.821 -2.213 -9.963 1.00 0.39 H new ATOM 0 HB2 LYS A 43 -1.937 -1.685 -7.130 1.00 0.40 H new ATOM 0 HB3 LYS A 43 -3.419 -2.466 -7.647 1.00 0.40 H new ATOM 0 HG2 LYS A 43 -0.623 -3.569 -8.059 1.00 0.43 H new ATOM 0 HG3 LYS A 43 -1.728 -4.052 -6.788 1.00 0.43 H new ATOM 0 HD2 LYS A 43 -3.300 -4.981 -8.426 1.00 0.60 H new ATOM 0 HD3 LYS A 43 -2.349 -4.356 -9.759 1.00 0.60 H new ATOM 0 HE2 LYS A 43 -0.534 -5.861 -9.337 1.00 0.82 H new ATOM 0 HE3 LYS A 43 -1.076 -6.204 -7.706 1.00 0.82 H new ATOM 0 HZ1 LYS A 43 -1.545 -8.033 -9.188 1.00 1.62 H new ATOM 0 HZ2 LYS A 43 -2.996 -7.361 -8.617 1.00 1.62 H new ATOM 0 HZ3 LYS A 43 -2.470 -7.029 -10.197 1.00 1.62 H new ATOM 282 N PHE A 44 -2.171 0.842 -9.003 1.00 0.29 N ATOM 283 CA PHE A 44 -2.668 2.215 -8.861 1.00 0.28 C ATOM 284 C PHE A 44 -2.060 3.305 -9.780 1.00 0.31 C ATOM 285 O PHE A 44 -1.650 4.373 -9.314 1.00 0.32 O ATOM 286 CB PHE A 44 -2.678 2.579 -7.359 1.00 0.26 C ATOM 287 CG PHE A 44 -3.355 1.560 -6.454 1.00 0.27 C ATOM 288 CD1 PHE A 44 -4.759 1.504 -6.421 1.00 1.57 C ATOM 289 CD2 PHE A 44 -2.607 0.636 -5.691 1.00 1.43 C ATOM 290 CE1 PHE A 44 -5.409 0.525 -5.653 1.00 1.62 C ATOM 291 CE2 PHE A 44 -3.258 -0.355 -4.934 1.00 1.40 C ATOM 292 CZ PHE A 44 -4.661 -0.409 -4.917 1.00 0.35 C ATOM 0 H PHE A 44 -1.154 0.775 -8.960 1.00 0.29 H new ATOM 0 HA PHE A 44 -3.684 2.211 -9.256 1.00 0.28 H new ATOM 0 HB2 PHE A 44 -1.649 2.711 -7.026 1.00 0.26 H new ATOM 0 HB3 PHE A 44 -3.178 3.540 -7.237 1.00 0.26 H new ATOM 0 HD1 PHE A 44 -5.340 2.216 -6.988 1.00 1.57 H new ATOM 0 HD2 PHE A 44 -1.528 0.691 -5.689 1.00 1.43 H new ATOM 0 HE1 PHE A 44 -6.488 0.490 -5.628 1.00 1.62 H new ATOM 0 HE2 PHE A 44 -2.681 -1.071 -4.368 1.00 1.40 H new ATOM 0 HZ PHE A 44 -5.165 -1.169 -4.338 1.00 0.35 H new ATOM 302 N PRO A 45 -2.097 3.120 -11.114 1.00 0.42 N ATOM 303 CA PRO A 45 -1.791 4.168 -12.096 1.00 0.58 C ATOM 304 C PRO A 45 -2.831 5.294 -12.151 1.00 0.64 C ATOM 305 O PRO A 45 -2.501 6.401 -12.585 1.00 0.81 O ATOM 306 CB PRO A 45 -1.650 3.439 -13.438 1.00 0.65 C ATOM 307 CG PRO A 45 -2.514 2.192 -13.264 1.00 0.59 C ATOM 308 CD PRO A 45 -2.316 1.858 -11.794 1.00 0.46 C ATOM 0 HA PRO A 45 -0.876 4.692 -11.817 1.00 0.58 H new ATOM 0 HB2 PRO A 45 -1.998 4.055 -14.267 1.00 0.65 H new ATOM 0 HB3 PRO A 45 -0.612 3.181 -13.647 1.00 0.65 H new ATOM 0 HG2 PRO A 45 -3.560 2.387 -13.499 1.00 0.59 H new ATOM 0 HG3 PRO A 45 -2.188 1.379 -13.913 1.00 0.59 H new ATOM 0 HD2 PRO A 45 -3.190 1.346 -11.391 1.00 0.46 H new ATOM 0 HD3 PRO A 45 -1.465 1.191 -11.658 1.00 0.46 H new ATOM 316 N ARG A 46 -4.056 5.074 -11.652 1.00 0.57 N ATOM 317 CA ARG A 46 -5.084 6.123 -11.557 1.00 0.67 C ATOM 318 C ARG A 46 -4.916 7.079 -10.361 1.00 0.53 C ATOM 319 O ARG A 46 -5.694 8.026 -10.225 1.00 0.74 O ATOM 320 CB ARG A 46 -6.478 5.498 -11.608 1.00 0.83 C ATOM 321 CG ARG A 46 -6.711 4.766 -12.935 1.00 0.96 C ATOM 322 CD ARG A 46 -8.196 4.453 -13.086 1.00 2.80 C ATOM 323 NE ARG A 46 -8.419 3.369 -14.059 1.00 3.53 N ATOM 324 CZ ARG A 46 -9.574 2.810 -14.379 1.00 5.01 C ATOM 325 NH1 ARG A 46 -10.715 3.247 -13.942 1.00 6.09 N ATOM 326 NH2 ARG A 46 -9.607 1.780 -15.167 1.00 5.86 N ATOM 0 H ARG A 46 -4.363 4.166 -11.303 1.00 0.57 H new ATOM 0 HA ARG A 46 -4.950 6.765 -12.427 1.00 0.67 H new ATOM 0 HB2 ARG A 46 -6.597 4.800 -10.779 1.00 0.83 H new ATOM 0 HB3 ARG A 46 -7.232 6.275 -11.481 1.00 0.83 H new ATOM 0 HG2 ARG A 46 -6.371 5.382 -13.768 1.00 0.96 H new ATOM 0 HG3 ARG A 46 -6.129 3.845 -12.962 1.00 0.96 H new ATOM 0 HD2 ARG A 46 -8.610 4.167 -12.119 1.00 2.80 H new ATOM 0 HD3 ARG A 46 -8.728 5.348 -13.408 1.00 2.80 H new ATOM 0 HE ARG A 46 -7.593 3.011 -14.538 1.00 3.53 H new ATOM 0 HH11 ARG A 46 -10.748 4.057 -13.323 1.00 6.09 H new ATOM 0 HH12 ARG A 46 -11.579 2.781 -14.218 1.00 6.09 H new ATOM 0 HH21 ARG A 46 -8.739 1.397 -15.543 1.00 5.86 H new ATOM 0 HH22 ARG A 46 -10.501 1.353 -15.411 1.00 5.86 H new ATOM 340 N ALA A 47 -3.913 6.842 -9.513 1.00 0.32 N ATOM 341 CA ALA A 47 -3.723 7.522 -8.236 1.00 0.29 C ATOM 342 C ALA A 47 -3.351 9.015 -8.322 1.00 0.38 C ATOM 343 O ALA A 47 -2.776 9.501 -9.306 1.00 0.72 O ATOM 344 CB ALA A 47 -2.675 6.751 -7.429 1.00 0.44 C ATOM 0 H ALA A 47 -3.189 6.149 -9.705 1.00 0.32 H new ATOM 0 HA ALA A 47 -4.695 7.523 -7.743 1.00 0.29 H new ATOM 0 HB1 ALA A 47 -2.519 7.245 -6.470 1.00 0.44 H new ATOM 0 HB2 ALA A 47 -3.023 5.732 -7.260 1.00 0.44 H new ATOM 0 HB3 ALA A 47 -1.736 6.727 -7.982 1.00 0.44 H new ATOM 350 N THR A 48 -3.617 9.723 -7.222 1.00 0.24 N ATOM 351 CA THR A 48 -3.139 11.091 -6.963 1.00 0.27 C ATOM 352 C THR A 48 -2.235 11.177 -5.725 1.00 0.35 C ATOM 353 O THR A 48 -1.461 12.134 -5.615 1.00 0.58 O ATOM 354 CB THR A 48 -4.301 12.080 -6.871 1.00 0.36 C ATOM 355 OG1 THR A 48 -5.115 11.740 -5.787 1.00 0.50 O ATOM 356 CG2 THR A 48 -5.181 12.073 -8.122 1.00 0.46 C ATOM 0 H THR A 48 -4.188 9.353 -6.462 1.00 0.24 H new ATOM 0 HA THR A 48 -2.524 11.371 -7.818 1.00 0.27 H new ATOM 0 HB THR A 48 -3.861 13.071 -6.758 1.00 0.36 H new ATOM 0 HG1 THR A 48 -5.860 12.374 -5.725 1.00 0.50 H new ATOM 0 HG21 THR A 48 -5.990 12.794 -8.002 1.00 0.46 H new ATOM 0 HG22 THR A 48 -4.581 12.343 -8.991 1.00 0.46 H new ATOM 0 HG23 THR A 48 -5.600 11.077 -8.266 1.00 0.46 H new ATOM 364 N ALA A 49 -2.227 10.158 -4.853 1.00 0.26 N ATOM 365 CA ALA A 49 -1.083 9.820 -4.000 1.00 0.24 C ATOM 366 C ALA A 49 -0.753 8.312 -4.057 1.00 0.20 C ATOM 367 O ALA A 49 -1.671 7.494 -4.049 1.00 0.21 O ATOM 368 CB ALA A 49 -1.391 10.264 -2.564 1.00 0.32 C ATOM 0 H ALA A 49 -3.027 9.539 -4.720 1.00 0.26 H new ATOM 0 HA ALA A 49 -0.200 10.345 -4.365 1.00 0.24 H new ATOM 0 HB1 ALA A 49 -0.548 10.018 -1.918 1.00 0.32 H new ATOM 0 HB2 ALA A 49 -1.561 11.340 -2.545 1.00 0.32 H new ATOM 0 HB3 ALA A 49 -2.283 9.749 -2.207 1.00 0.32 H new ATOM 374 N ILE A 50 0.537 7.950 -4.047 1.00 0.25 N ATOM 375 CA ILE A 50 1.063 6.605 -3.719 1.00 0.26 C ATOM 376 C ILE A 50 2.460 6.708 -3.092 1.00 0.28 C ATOM 377 O ILE A 50 3.410 7.170 -3.728 1.00 0.33 O ATOM 378 CB ILE A 50 1.153 5.635 -4.933 1.00 0.40 C ATOM 379 CG1 ILE A 50 1.565 6.316 -6.258 1.00 0.52 C ATOM 380 CG2 ILE A 50 -0.131 4.814 -5.102 1.00 0.38 C ATOM 381 CD1 ILE A 50 1.973 5.306 -7.343 1.00 0.77 C ATOM 0 H ILE A 50 1.280 8.610 -4.276 1.00 0.25 H new ATOM 0 HA ILE A 50 0.339 6.189 -3.019 1.00 0.26 H new ATOM 0 HB ILE A 50 1.966 4.951 -4.690 1.00 0.40 H new ATOM 0 HG12 ILE A 50 0.735 6.921 -6.624 1.00 0.52 H new ATOM 0 HG13 ILE A 50 2.396 6.996 -6.069 1.00 0.52 H new ATOM 0 HG21 ILE A 50 -0.028 4.150 -5.960 1.00 0.38 H new ATOM 0 HG22 ILE A 50 -0.305 4.222 -4.203 1.00 0.38 H new ATOM 0 HG23 ILE A 50 -0.974 5.486 -5.263 1.00 0.38 H new ATOM 0 HD11 ILE A 50 2.252 5.840 -8.251 1.00 0.77 H new ATOM 0 HD12 ILE A 50 2.821 4.718 -6.992 1.00 0.77 H new ATOM 0 HD13 ILE A 50 1.135 4.642 -7.556 1.00 0.77 H new ATOM 393 N LYS A 51 2.600 6.257 -1.843 1.00 0.26 N ATOM 394 CA LYS A 51 3.851 6.293 -1.072 1.00 0.27 C ATOM 395 C LYS A 51 3.917 5.182 -0.020 1.00 0.25 C ATOM 396 O LYS A 51 2.880 4.689 0.430 1.00 0.31 O ATOM 397 CB LYS A 51 4.016 7.689 -0.464 1.00 0.40 C ATOM 398 CG LYS A 51 2.914 8.045 0.535 1.00 0.52 C ATOM 399 CD LYS A 51 2.807 9.551 0.752 1.00 0.71 C ATOM 400 CE LYS A 51 2.063 10.250 -0.393 1.00 0.92 C ATOM 401 NZ LYS A 51 1.809 11.665 -0.030 1.00 1.40 N ATOM 0 H LYS A 51 1.826 5.844 -1.323 1.00 0.26 H new ATOM 0 HA LYS A 51 4.689 6.100 -1.742 1.00 0.27 H new ATOM 0 HB2 LYS A 51 4.983 7.749 0.035 1.00 0.40 H new ATOM 0 HB3 LYS A 51 4.024 8.428 -1.265 1.00 0.40 H new ATOM 0 HG2 LYS A 51 1.960 7.662 0.174 1.00 0.52 H new ATOM 0 HG3 LYS A 51 3.115 7.554 1.487 1.00 0.52 H new ATOM 0 HD2 LYS A 51 2.289 9.745 1.691 1.00 0.71 H new ATOM 0 HD3 LYS A 51 3.807 9.975 0.846 1.00 0.71 H new ATOM 0 HE2 LYS A 51 2.653 10.199 -1.308 1.00 0.92 H new ATOM 0 HE3 LYS A 51 1.120 9.740 -0.592 1.00 0.92 H new ATOM 0 HZ1 LYS A 51 1.305 12.138 -0.807 1.00 1.40 H new ATOM 0 HZ2 LYS A 51 1.230 11.703 0.833 1.00 1.40 H new ATOM 0 HZ3 LYS A 51 2.714 12.148 0.139 1.00 1.40 H new ATOM 415 N VAL A 52 5.139 4.800 0.355 1.00 0.24 N ATOM 416 CA VAL A 52 5.463 3.709 1.294 1.00 0.21 C ATOM 417 C VAL A 52 6.555 4.156 2.278 1.00 0.21 C ATOM 418 O VAL A 52 7.463 4.902 1.894 1.00 0.29 O ATOM 419 CB VAL A 52 5.895 2.420 0.537 1.00 0.25 C ATOM 420 CG1 VAL A 52 5.956 1.198 1.464 1.00 0.29 C ATOM 421 CG2 VAL A 52 4.982 2.050 -0.651 1.00 0.29 C ATOM 0 H VAL A 52 5.975 5.262 -0.002 1.00 0.24 H new ATOM 0 HA VAL A 52 4.562 3.472 1.860 1.00 0.21 H new ATOM 0 HB VAL A 52 6.885 2.668 0.154 1.00 0.25 H new ATOM 0 HG11 VAL A 52 6.262 0.322 0.892 1.00 0.29 H new ATOM 0 HG12 VAL A 52 6.677 1.381 2.260 1.00 0.29 H new ATOM 0 HG13 VAL A 52 4.972 1.022 1.899 1.00 0.29 H new ATOM 0 HG21 VAL A 52 5.352 1.140 -1.124 1.00 0.29 H new ATOM 0 HG22 VAL A 52 3.966 1.885 -0.292 1.00 0.29 H new ATOM 0 HG23 VAL A 52 4.982 2.863 -1.377 1.00 0.29 H new ATOM 431 N THR A 53 6.502 3.702 3.537 1.00 0.19 N ATOM 432 CA THR A 53 7.586 3.907 4.520 1.00 0.20 C ATOM 433 C THR A 53 7.845 2.633 5.305 1.00 0.19 C ATOM 434 O THR A 53 6.926 2.081 5.889 1.00 0.20 O ATOM 435 CB THR A 53 7.205 5.035 5.503 1.00 0.24 C ATOM 436 OG1 THR A 53 6.976 6.281 4.875 1.00 0.32 O ATOM 437 CG2 THR A 53 8.273 5.315 6.547 1.00 0.29 C ATOM 0 H THR A 53 5.707 3.181 3.908 1.00 0.19 H new ATOM 0 HA THR A 53 8.489 4.182 3.975 1.00 0.20 H new ATOM 0 HB THR A 53 6.294 4.648 5.959 1.00 0.24 H new ATOM 0 HG1 THR A 53 6.738 6.949 5.551 1.00 0.32 H new ATOM 0 HG21 THR A 53 7.938 6.118 7.203 1.00 0.29 H new ATOM 0 HG22 THR A 53 8.451 4.415 7.136 1.00 0.29 H new ATOM 0 HG23 THR A 53 9.197 5.613 6.051 1.00 0.29 H new ATOM 445 N ASP A 54 9.095 2.188 5.380 1.00 0.24 N ATOM 446 CA ASP A 54 9.535 1.161 6.330 1.00 0.24 C ATOM 447 C ASP A 54 9.594 1.755 7.736 1.00 0.27 C ATOM 448 O ASP A 54 10.312 2.725 7.993 1.00 0.36 O ATOM 449 CB ASP A 54 10.932 0.679 5.889 1.00 0.30 C ATOM 450 CG ASP A 54 11.750 0.058 7.034 1.00 0.62 C ATOM 451 OD1 ASP A 54 12.932 0.449 7.206 1.00 2.01 O ATOM 452 OD2 ASP A 54 11.198 -0.748 7.808 1.00 1.58 O ATOM 0 H ASP A 54 9.843 2.532 4.778 1.00 0.24 H new ATOM 0 HA ASP A 54 8.839 0.322 6.344 1.00 0.24 H new ATOM 0 HB2 ASP A 54 10.820 -0.055 5.091 1.00 0.30 H new ATOM 0 HB3 ASP A 54 11.484 1.521 5.472 1.00 0.30 H new ATOM 457 N ILE A 55 8.871 1.125 8.653 1.00 0.33 N ATOM 458 CA ILE A 55 8.780 1.512 10.063 1.00 0.46 C ATOM 459 C ILE A 55 9.222 0.350 10.973 1.00 0.58 C ATOM 460 O ILE A 55 8.793 0.226 12.120 1.00 0.72 O ATOM 461 CB ILE A 55 7.397 2.146 10.351 1.00 0.48 C ATOM 462 CG1 ILE A 55 6.227 1.172 10.091 1.00 0.40 C ATOM 463 CG2 ILE A 55 7.239 3.430 9.513 1.00 0.49 C ATOM 464 CD1 ILE A 55 4.832 1.820 10.061 1.00 0.38 C ATOM 0 H ILE A 55 8.311 0.302 8.432 1.00 0.33 H new ATOM 0 HA ILE A 55 9.488 2.304 10.305 1.00 0.46 H new ATOM 0 HB ILE A 55 7.358 2.391 11.412 1.00 0.48 H new ATOM 0 HG12 ILE A 55 6.398 0.670 9.139 1.00 0.40 H new ATOM 0 HG13 ILE A 55 6.237 0.403 10.863 1.00 0.40 H new ATOM 0 HG21 ILE A 55 6.266 3.878 9.714 1.00 0.49 H new ATOM 0 HG22 ILE A 55 8.026 4.136 9.778 1.00 0.49 H new ATOM 0 HG23 ILE A 55 7.313 3.185 8.454 1.00 0.49 H new ATOM 0 HD11 ILE A 55 4.079 1.055 9.872 1.00 0.38 H new ATOM 0 HD12 ILE A 55 4.632 2.297 11.020 1.00 0.38 H new ATOM 0 HD13 ILE A 55 4.795 2.568 9.269 1.00 0.38 H new ATOM 476 N SER A 56 10.096 -0.517 10.442 1.00 0.56 N ATOM 477 CA SER A 56 10.680 -1.692 11.089 1.00 0.72 C ATOM 478 C SER A 56 12.184 -1.789 10.799 1.00 0.76 C ATOM 479 O SER A 56 12.687 -2.724 10.174 1.00 0.77 O ATOM 480 CB SER A 56 9.862 -2.922 10.714 1.00 0.79 C ATOM 481 OG SER A 56 10.326 -4.103 11.340 1.00 1.57 O ATOM 0 H SER A 56 10.433 -0.405 9.486 1.00 0.56 H new ATOM 0 HA SER A 56 10.626 -1.609 12.174 1.00 0.72 H new ATOM 0 HB2 SER A 56 8.820 -2.757 10.988 1.00 0.79 H new ATOM 0 HB3 SER A 56 9.890 -3.055 9.632 1.00 0.79 H new ATOM 0 HG SER A 56 9.607 -4.491 11.881 1.00 1.57 H new ATOM 487 N GLY A 57 12.950 -0.822 11.303 1.00 0.89 N ATOM 488 CA GLY A 57 14.396 -0.698 11.081 1.00 1.03 C ATOM 489 C GLY A 57 15.291 -1.829 11.620 1.00 1.22 C ATOM 490 O GLY A 57 16.510 -1.751 11.445 1.00 1.60 O ATOM 0 H GLY A 57 12.574 -0.081 11.894 1.00 0.89 H new ATOM 0 HA2 GLY A 57 14.567 -0.615 10.008 1.00 1.03 H new ATOM 0 HA3 GLY A 57 14.728 0.238 11.530 1.00 1.03 H new ATOM 494 N GLY A 58 14.725 -2.867 12.247 1.00 1.08 N ATOM 495 CA GLY A 58 15.434 -4.052 12.759 1.00 1.25 C ATOM 496 C GLY A 58 14.808 -5.404 12.376 1.00 1.24 C ATOM 497 O GLY A 58 15.298 -6.450 12.812 1.00 1.43 O ATOM 0 H GLY A 58 13.721 -2.909 12.420 1.00 1.08 H new ATOM 0 HA2 GLY A 58 16.461 -4.028 12.393 1.00 1.25 H new ATOM 0 HA3 GLY A 58 15.481 -3.986 13.846 1.00 1.25 H new ATOM 501 N CYS A 59 13.747 -5.411 11.559 1.00 1.13 N ATOM 502 CA CYS A 59 13.105 -6.631 11.038 1.00 1.19 C ATOM 503 C CYS A 59 12.497 -6.467 9.630 1.00 1.08 C ATOM 504 O CYS A 59 12.360 -7.439 8.883 1.00 1.20 O ATOM 505 CB CYS A 59 11.998 -7.036 12.022 1.00 1.35 C ATOM 506 SG CYS A 59 11.649 -8.804 11.870 1.00 1.56 S ATOM 0 H CYS A 59 13.300 -4.554 11.234 1.00 1.13 H new ATOM 0 HA CYS A 59 13.878 -7.394 10.945 1.00 1.19 H new ATOM 0 HB2 CYS A 59 12.304 -6.804 13.042 1.00 1.35 H new ATOM 0 HB3 CYS A 59 11.094 -6.460 11.822 1.00 1.35 H new ATOM 0 HG CYS A 59 10.713 -9.135 12.709 1.00 1.56 H new ATOM 512 N GLY A 60 12.103 -5.242 9.281 1.00 0.92 N ATOM 513 CA GLY A 60 11.340 -4.866 8.094 1.00 0.84 C ATOM 514 C GLY A 60 9.969 -5.547 7.982 1.00 0.93 C ATOM 515 O GLY A 60 9.535 -5.862 6.875 1.00 1.00 O ATOM 0 H GLY A 60 12.324 -4.432 9.861 1.00 0.92 H new ATOM 0 HA2 GLY A 60 11.197 -3.785 8.096 1.00 0.84 H new ATOM 0 HA3 GLY A 60 11.926 -5.108 7.208 1.00 0.84 H new ATOM 519 N ALA A 61 9.301 -5.819 9.111 1.00 0.97 N ATOM 520 CA ALA A 61 7.967 -6.433 9.139 1.00 1.03 C ATOM 521 C ALA A 61 6.819 -5.418 8.970 1.00 0.80 C ATOM 522 O ALA A 61 5.750 -5.769 8.466 1.00 0.78 O ATOM 523 CB ALA A 61 7.823 -7.217 10.448 1.00 1.28 C ATOM 0 H ALA A 61 9.675 -5.617 10.038 1.00 0.97 H new ATOM 0 HA ALA A 61 7.885 -7.101 8.281 1.00 1.03 H new ATOM 0 HB1 ALA A 61 6.837 -7.681 10.488 1.00 1.28 H new ATOM 0 HB2 ALA A 61 8.590 -7.990 10.495 1.00 1.28 H new ATOM 0 HB3 ALA A 61 7.939 -6.538 11.293 1.00 1.28 H new ATOM 529 N MET A 62 7.029 -4.164 9.386 1.00 0.80 N ATOM 530 CA MET A 62 6.051 -3.084 9.318 1.00 0.56 C ATOM 531 C MET A 62 6.364 -2.067 8.235 1.00 0.40 C ATOM 532 O MET A 62 7.500 -1.607 8.104 1.00 0.38 O ATOM 533 CB MET A 62 5.956 -2.309 10.632 1.00 0.72 C ATOM 534 CG MET A 62 5.501 -3.124 11.827 1.00 0.75 C ATOM 535 SD MET A 62 6.775 -4.082 12.682 1.00 1.62 S ATOM 536 CE MET A 62 7.151 -2.842 13.930 1.00 1.26 C ATOM 0 H MET A 62 7.916 -3.868 9.792 1.00 0.80 H new ATOM 0 HA MET A 62 5.111 -3.588 9.095 1.00 0.56 H new ATOM 0 HB2 MET A 62 6.933 -1.880 10.855 1.00 0.72 H new ATOM 0 HB3 MET A 62 5.266 -1.476 10.496 1.00 0.72 H new ATOM 0 HG2 MET A 62 5.042 -2.447 12.547 1.00 0.75 H new ATOM 0 HG3 MET A 62 4.723 -3.811 11.495 1.00 0.75 H new ATOM 0 HE1 MET A 62 7.931 -3.217 14.592 1.00 1.26 H new ATOM 0 HE2 MET A 62 7.495 -1.929 13.444 1.00 1.26 H new ATOM 0 HE3 MET A 62 6.254 -2.627 14.511 1.00 1.26 H new ATOM 546 N TYR A 63 5.303 -1.616 7.571 1.00 0.34 N ATOM 547 CA TYR A 63 5.354 -0.505 6.632 1.00 0.28 C ATOM 548 C TYR A 63 4.098 0.363 6.718 1.00 0.25 C ATOM 549 O TYR A 63 2.988 -0.133 6.891 1.00 0.31 O ATOM 550 CB TYR A 63 5.511 -1.005 5.196 1.00 0.33 C ATOM 551 CG TYR A 63 6.759 -1.805 4.878 1.00 0.36 C ATOM 552 CD1 TYR A 63 6.771 -3.189 5.128 1.00 1.81 C ATOM 553 CD2 TYR A 63 7.896 -1.184 4.332 1.00 1.80 C ATOM 554 CE1 TYR A 63 7.909 -3.963 4.842 1.00 1.79 C ATOM 555 CE2 TYR A 63 9.054 -1.944 4.085 1.00 1.82 C ATOM 556 CZ TYR A 63 9.063 -3.336 4.334 1.00 0.35 C ATOM 557 OH TYR A 63 10.179 -4.069 4.078 1.00 0.36 O ATOM 0 H TYR A 63 4.372 -2.019 7.673 1.00 0.34 H new ATOM 0 HA TYR A 63 6.221 0.096 6.906 1.00 0.28 H new ATOM 0 HB2 TYR A 63 4.644 -1.620 4.955 1.00 0.33 H new ATOM 0 HB3 TYR A 63 5.484 -0.141 4.532 1.00 0.33 H new ATOM 0 HD1 TYR A 63 5.895 -3.663 5.545 1.00 1.81 H new ATOM 0 HD2 TYR A 63 7.881 -0.129 4.103 1.00 1.80 H new ATOM 0 HE1 TYR A 63 7.898 -5.030 5.010 1.00 1.79 H new ATOM 0 HE2 TYR A 63 9.941 -1.461 3.703 1.00 1.82 H new ATOM 0 HH TYR A 63 9.921 -4.982 3.833 1.00 0.36 H new ATOM 567 N GLU A 64 4.272 1.657 6.514 1.00 0.21 N ATOM 568 CA GLU A 64 3.212 2.605 6.192 1.00 0.29 C ATOM 569 C GLU A 64 2.938 2.566 4.680 1.00 0.49 C ATOM 570 O GLU A 64 3.891 2.532 3.902 1.00 0.75 O ATOM 571 CB GLU A 64 3.666 4.012 6.621 1.00 0.52 C ATOM 572 CG GLU A 64 2.485 4.838 7.106 1.00 0.38 C ATOM 573 CD GLU A 64 2.877 6.291 7.410 1.00 0.73 C ATOM 574 OE1 GLU A 64 2.926 6.693 8.596 1.00 1.68 O ATOM 575 OE2 GLU A 64 3.149 7.069 6.464 1.00 1.78 O ATOM 0 H GLU A 64 5.191 2.097 6.570 1.00 0.21 H new ATOM 0 HA GLU A 64 2.294 2.345 6.719 1.00 0.29 H new ATOM 0 HB2 GLU A 64 4.410 3.933 7.414 1.00 0.52 H new ATOM 0 HB3 GLU A 64 4.147 4.515 5.782 1.00 0.52 H new ATOM 0 HG2 GLU A 64 1.701 4.826 6.349 1.00 0.38 H new ATOM 0 HG3 GLU A 64 2.069 4.381 8.004 1.00 0.38 H new ATOM 582 N ILE A 65 1.674 2.609 4.248 1.00 0.39 N ATOM 583 CA ILE A 65 1.286 2.808 2.839 1.00 0.35 C ATOM 584 C ILE A 65 0.170 3.853 2.774 1.00 0.28 C ATOM 585 O ILE A 65 -0.864 3.688 3.421 1.00 0.29 O ATOM 586 CB ILE A 65 0.846 1.488 2.153 1.00 0.37 C ATOM 587 CG1 ILE A 65 1.985 0.446 2.111 1.00 0.48 C ATOM 588 CG2 ILE A 65 0.370 1.784 0.715 1.00 0.34 C ATOM 589 CD1 ILE A 65 1.546 -0.959 1.673 1.00 0.56 C ATOM 0 H ILE A 65 0.875 2.505 4.874 1.00 0.39 H new ATOM 0 HA ILE A 65 2.160 3.161 2.291 1.00 0.35 H new ATOM 0 HB ILE A 65 0.032 1.068 2.743 1.00 0.37 H new ATOM 0 HG12 ILE A 65 2.759 0.800 1.430 1.00 0.48 H new ATOM 0 HG13 ILE A 65 2.437 0.380 3.101 1.00 0.48 H new ATOM 0 HG21 ILE A 65 0.062 0.855 0.235 1.00 0.34 H new ATOM 0 HG22 ILE A 65 -0.473 2.474 0.746 1.00 0.34 H new ATOM 0 HG23 ILE A 65 1.185 2.232 0.147 1.00 0.34 H new ATOM 0 HD11 ILE A 65 2.408 -1.626 1.672 1.00 0.56 H new ATOM 0 HD12 ILE A 65 0.795 -1.338 2.366 1.00 0.56 H new ATOM 0 HD13 ILE A 65 1.123 -0.912 0.670 1.00 0.56 H new ATOM 601 N LYS A 66 0.343 4.899 1.961 1.00 0.25 N ATOM 602 CA LYS A 66 -0.647 5.968 1.754 1.00 0.25 C ATOM 603 C LYS A 66 -0.970 6.103 0.273 1.00 0.22 C ATOM 604 O LYS A 66 -0.075 6.325 -0.542 1.00 0.26 O ATOM 605 CB LYS A 66 -0.129 7.285 2.353 1.00 0.40 C ATOM 606 CG LYS A 66 -0.342 7.388 3.867 1.00 0.87 C ATOM 607 CD LYS A 66 0.587 8.449 4.466 1.00 1.37 C ATOM 608 CE LYS A 66 0.301 8.653 5.955 1.00 1.91 C ATOM 609 NZ LYS A 66 1.428 9.355 6.605 1.00 2.62 N ATOM 0 H LYS A 66 1.194 5.032 1.414 1.00 0.25 H new ATOM 0 HA LYS A 66 -1.574 5.713 2.268 1.00 0.25 H new ATOM 0 HB2 LYS A 66 0.935 7.381 2.135 1.00 0.40 H new ATOM 0 HB3 LYS A 66 -0.631 8.120 1.865 1.00 0.40 H new ATOM 0 HG2 LYS A 66 -1.380 7.644 4.078 1.00 0.87 H new ATOM 0 HG3 LYS A 66 -0.150 6.422 4.334 1.00 0.87 H new ATOM 0 HD2 LYS A 66 1.625 8.147 4.330 1.00 1.37 H new ATOM 0 HD3 LYS A 66 0.458 9.392 3.935 1.00 1.37 H new ATOM 0 HE2 LYS A 66 -0.616 9.230 6.080 1.00 1.91 H new ATOM 0 HE3 LYS A 66 0.139 7.688 6.436 1.00 1.91 H new ATOM 0 HZ1 LYS A 66 1.142 9.666 7.555 1.00 2.62 H new ATOM 0 HZ2 LYS A 66 2.240 8.710 6.682 1.00 2.62 H new ATOM 0 HZ3 LYS A 66 1.696 10.183 6.036 1.00 2.62 H new ATOM 623 N ILE A 67 -2.251 5.954 -0.063 1.00 0.25 N ATOM 624 CA ILE A 67 -2.793 6.023 -1.414 1.00 0.30 C ATOM 625 C ILE A 67 -3.935 7.050 -1.451 1.00 0.37 C ATOM 626 O ILE A 67 -4.561 7.343 -0.434 1.00 0.40 O ATOM 627 CB ILE A 67 -3.236 4.628 -1.922 1.00 0.33 C ATOM 628 CG1 ILE A 67 -2.185 3.558 -1.544 1.00 0.29 C ATOM 629 CG2 ILE A 67 -3.531 4.660 -3.432 1.00 0.40 C ATOM 630 CD1 ILE A 67 -2.117 2.303 -2.407 1.00 0.38 C ATOM 0 H ILE A 67 -2.972 5.773 0.636 1.00 0.25 H new ATOM 0 HA ILE A 67 -2.012 6.355 -2.098 1.00 0.30 H new ATOM 0 HB ILE A 67 -4.168 4.352 -1.429 1.00 0.33 H new ATOM 0 HG12 ILE A 67 -1.203 4.031 -1.560 1.00 0.29 H new ATOM 0 HG13 ILE A 67 -2.374 3.249 -0.516 1.00 0.29 H new ATOM 0 HG21 ILE A 67 -3.840 3.669 -3.763 1.00 0.40 H new ATOM 0 HG22 ILE A 67 -4.330 5.375 -3.632 1.00 0.40 H new ATOM 0 HG23 ILE A 67 -2.633 4.960 -3.972 1.00 0.40 H new ATOM 0 HD11 ILE A 67 -1.338 1.642 -2.027 1.00 0.38 H new ATOM 0 HD12 ILE A 67 -3.077 1.787 -2.376 1.00 0.38 H new ATOM 0 HD13 ILE A 67 -1.888 2.581 -3.436 1.00 0.38 H new ATOM 642 N GLU A 68 -4.250 7.561 -2.630 1.00 0.40 N ATOM 643 CA GLU A 68 -5.511 8.219 -2.981 1.00 0.35 C ATOM 644 C GLU A 68 -5.707 7.996 -4.477 1.00 0.32 C ATOM 645 O GLU A 68 -4.762 8.180 -5.240 1.00 0.35 O ATOM 646 CB GLU A 68 -5.390 9.699 -2.627 1.00 0.37 C ATOM 647 CG GLU A 68 -6.581 10.641 -2.934 1.00 0.41 C ATOM 648 CD GLU A 68 -6.465 11.979 -2.182 1.00 0.52 C ATOM 649 OE1 GLU A 68 -6.507 11.979 -0.925 1.00 1.86 O ATOM 650 OE2 GLU A 68 -6.350 13.057 -2.823 1.00 1.71 O ATOM 0 H GLU A 68 -3.601 7.529 -3.416 1.00 0.40 H new ATOM 0 HA GLU A 68 -6.371 7.823 -2.441 1.00 0.35 H new ATOM 0 HB2 GLU A 68 -5.183 9.767 -1.559 1.00 0.37 H new ATOM 0 HB3 GLU A 68 -4.516 10.092 -3.147 1.00 0.37 H new ATOM 0 HG2 GLU A 68 -6.627 10.830 -4.006 1.00 0.41 H new ATOM 0 HG3 GLU A 68 -7.513 10.149 -2.657 1.00 0.41 H new ATOM 657 N SER A 69 -6.878 7.531 -4.907 1.00 0.30 N ATOM 658 CA SER A 69 -7.133 7.205 -6.316 1.00 0.32 C ATOM 659 C SER A 69 -8.606 7.312 -6.630 1.00 0.36 C ATOM 660 O SER A 69 -9.436 6.865 -5.840 1.00 0.33 O ATOM 661 CB SER A 69 -6.707 5.776 -6.648 1.00 0.31 C ATOM 662 OG SER A 69 -6.793 5.573 -8.047 1.00 0.36 O ATOM 0 H SER A 69 -7.677 7.369 -4.294 1.00 0.30 H new ATOM 0 HA SER A 69 -6.555 7.915 -6.907 1.00 0.32 H new ATOM 0 HB2 SER A 69 -5.687 5.600 -6.306 1.00 0.31 H new ATOM 0 HB3 SER A 69 -7.346 5.064 -6.126 1.00 0.31 H new ATOM 0 HG SER A 69 -7.198 4.699 -8.226 1.00 0.36 H new ATOM 668 N GLU A 70 -8.932 7.857 -7.799 1.00 0.44 N ATOM 669 CA GLU A 70 -10.293 8.103 -8.265 1.00 0.53 C ATOM 670 C GLU A 70 -11.179 6.847 -8.341 1.00 0.52 C ATOM 671 O GLU A 70 -12.403 6.968 -8.319 1.00 0.67 O ATOM 672 CB GLU A 70 -10.188 8.862 -9.583 1.00 0.76 C ATOM 673 CG GLU A 70 -9.618 7.997 -10.709 1.00 1.91 C ATOM 674 CD GLU A 70 -9.650 8.715 -12.055 1.00 2.41 C ATOM 675 OE1 GLU A 70 -10.312 8.197 -12.985 1.00 2.85 O ATOM 676 OE2 GLU A 70 -9.018 9.786 -12.212 1.00 3.17 O ATOM 0 H GLU A 70 -8.226 8.151 -8.474 1.00 0.44 H new ATOM 0 HA GLU A 70 -10.821 8.707 -7.527 1.00 0.53 H new ATOM 0 HB2 GLU A 70 -11.175 9.224 -9.871 1.00 0.76 H new ATOM 0 HB3 GLU A 70 -9.555 9.738 -9.445 1.00 0.76 H new ATOM 0 HG2 GLU A 70 -8.591 7.721 -10.470 1.00 1.91 H new ATOM 0 HG3 GLU A 70 -10.189 7.071 -10.779 1.00 1.91 H new ATOM 683 N GLU A 71 -10.567 5.658 -8.353 1.00 0.46 N ATOM 684 CA GLU A 71 -11.243 4.357 -8.368 1.00 0.47 C ATOM 685 C GLU A 71 -11.877 3.951 -7.026 1.00 0.44 C ATOM 686 O GLU A 71 -12.748 3.080 -7.013 1.00 0.53 O ATOM 687 CB GLU A 71 -10.255 3.283 -8.856 1.00 0.48 C ATOM 688 CG GLU A 71 -9.271 2.841 -7.762 1.00 0.35 C ATOM 689 CD GLU A 71 -7.985 2.276 -8.384 1.00 0.35 C ATOM 690 OE1 GLU A 71 -7.915 1.049 -8.627 1.00 1.57 O ATOM 691 OE2 GLU A 71 -7.053 3.066 -8.669 1.00 1.69 O ATOM 0 H GLU A 71 -9.551 5.573 -8.353 1.00 0.46 H new ATOM 0 HA GLU A 71 -12.084 4.448 -9.056 1.00 0.47 H new ATOM 0 HB2 GLU A 71 -10.813 2.416 -9.209 1.00 0.48 H new ATOM 0 HB3 GLU A 71 -9.695 3.670 -9.707 1.00 0.48 H new ATOM 0 HG2 GLU A 71 -9.029 3.688 -7.120 1.00 0.35 H new ATOM 0 HG3 GLU A 71 -9.738 2.085 -7.130 1.00 0.35 H new ATOM 698 N PHE A 72 -11.464 4.539 -5.895 1.00 0.34 N ATOM 699 CA PHE A 72 -11.834 4.079 -4.541 1.00 0.29 C ATOM 700 C PHE A 72 -13.212 4.563 -4.006 1.00 0.33 C ATOM 701 O PHE A 72 -13.515 4.403 -2.822 1.00 0.37 O ATOM 702 CB PHE A 72 -10.684 4.457 -3.589 1.00 0.24 C ATOM 703 CG PHE A 72 -9.463 3.559 -3.548 1.00 0.20 C ATOM 704 CD1 PHE A 72 -8.187 4.151 -3.501 1.00 1.63 C ATOM 705 CD2 PHE A 72 -9.584 2.161 -3.412 1.00 1.55 C ATOM 706 CE1 PHE A 72 -7.045 3.355 -3.325 1.00 1.61 C ATOM 707 CE2 PHE A 72 -8.440 1.368 -3.228 1.00 1.57 C ATOM 708 CZ PHE A 72 -7.171 1.964 -3.187 1.00 0.19 C ATOM 0 H PHE A 72 -10.856 5.358 -5.890 1.00 0.34 H new ATOM 0 HA PHE A 72 -11.972 2.999 -4.598 1.00 0.29 H new ATOM 0 HB2 PHE A 72 -10.350 5.461 -3.852 1.00 0.24 H new ATOM 0 HB3 PHE A 72 -11.092 4.511 -2.580 1.00 0.24 H new ATOM 0 HD1 PHE A 72 -8.087 5.222 -3.601 1.00 1.63 H new ATOM 0 HD2 PHE A 72 -10.559 1.699 -3.449 1.00 1.55 H new ATOM 0 HE1 PHE A 72 -6.068 3.813 -3.296 1.00 1.61 H new ATOM 0 HE2 PHE A 72 -8.537 0.298 -3.118 1.00 1.57 H new ATOM 0 HZ PHE A 72 -6.291 1.353 -3.049 1.00 0.19 H new ATOM 718 N LYS A 73 -14.048 5.157 -4.864 1.00 0.40 N ATOM 719 CA LYS A 73 -15.253 5.958 -4.530 1.00 0.53 C ATOM 720 C LYS A 73 -16.394 5.193 -3.855 1.00 0.81 C ATOM 721 O LYS A 73 -16.961 5.654 -2.862 1.00 1.13 O ATOM 722 CB LYS A 73 -15.767 6.686 -5.793 1.00 0.50 C ATOM 723 CG LYS A 73 -15.654 5.861 -7.088 1.00 0.59 C ATOM 724 CD LYS A 73 -16.425 6.505 -8.236 1.00 0.98 C ATOM 725 CE LYS A 73 -16.004 5.846 -9.554 1.00 1.17 C ATOM 726 NZ LYS A 73 -16.691 6.458 -10.715 1.00 2.12 N ATOM 0 H LYS A 73 -13.902 5.094 -5.872 1.00 0.40 H new ATOM 0 HA LYS A 73 -14.919 6.671 -3.776 1.00 0.53 H new ATOM 0 HB2 LYS A 73 -16.811 6.961 -5.641 1.00 0.50 H new ATOM 0 HB3 LYS A 73 -15.208 7.614 -5.917 1.00 0.50 H new ATOM 0 HG2 LYS A 73 -14.605 5.761 -7.365 1.00 0.59 H new ATOM 0 HG3 LYS A 73 -16.035 4.855 -6.913 1.00 0.59 H new ATOM 0 HD2 LYS A 73 -17.498 6.386 -8.082 1.00 0.98 H new ATOM 0 HD3 LYS A 73 -16.224 7.576 -8.270 1.00 0.98 H new ATOM 0 HE2 LYS A 73 -14.925 5.938 -9.679 1.00 1.17 H new ATOM 0 HE3 LYS A 73 -16.230 4.780 -9.517 1.00 1.17 H new ATOM 0 HZ1 LYS A 73 -16.382 5.987 -11.589 1.00 2.12 H new ATOM 0 HZ2 LYS A 73 -17.720 6.348 -10.607 1.00 2.12 H new ATOM 0 HZ3 LYS A 73 -16.455 7.470 -10.765 1.00 2.12 H new ATOM 740 N GLU A 74 -16.735 4.036 -4.395 1.00 0.86 N ATOM 741 CA GLU A 74 -17.845 3.173 -3.990 1.00 1.14 C ATOM 742 C GLU A 74 -17.417 2.114 -2.964 1.00 1.18 C ATOM 743 O GLU A 74 -18.259 1.625 -2.213 1.00 2.30 O ATOM 744 CB GLU A 74 -18.475 2.611 -5.279 1.00 1.30 C ATOM 745 CG GLU A 74 -19.425 1.413 -5.110 1.00 2.61 C ATOM 746 CD GLU A 74 -18.751 0.054 -4.839 1.00 3.74 C ATOM 747 OE1 GLU A 74 -17.624 -0.200 -5.323 1.00 4.25 O ATOM 748 OE2 GLU A 74 -19.394 -0.815 -4.192 1.00 5.11 O ATOM 0 H GLU A 74 -16.214 3.644 -5.179 1.00 0.86 H new ATOM 0 HA GLU A 74 -18.607 3.736 -3.451 1.00 1.14 H new ATOM 0 HB2 GLU A 74 -19.023 3.415 -5.770 1.00 1.30 H new ATOM 0 HB3 GLU A 74 -17.670 2.316 -5.952 1.00 1.30 H new ATOM 0 HG2 GLU A 74 -20.108 1.628 -4.288 1.00 2.61 H new ATOM 0 HG3 GLU A 74 -20.030 1.323 -6.012 1.00 2.61 H new ATOM 755 N LYS A 75 -16.118 1.800 -2.873 1.00 0.46 N ATOM 756 CA LYS A 75 -15.555 0.843 -1.904 1.00 0.39 C ATOM 757 C LYS A 75 -15.831 1.229 -0.451 1.00 0.43 C ATOM 758 O LYS A 75 -15.724 2.402 -0.070 1.00 0.52 O ATOM 759 CB LYS A 75 -14.038 0.692 -2.114 1.00 0.34 C ATOM 760 CG LYS A 75 -13.604 0.165 -3.484 1.00 0.44 C ATOM 761 CD LYS A 75 -14.011 -1.282 -3.798 1.00 0.50 C ATOM 762 CE LYS A 75 -13.873 -1.448 -5.308 1.00 0.82 C ATOM 763 NZ LYS A 75 -14.146 -2.828 -5.774 1.00 1.24 N ATOM 0 H LYS A 75 -15.412 2.212 -3.483 1.00 0.46 H new ATOM 0 HA LYS A 75 -16.055 -0.107 -2.089 1.00 0.39 H new ATOM 0 HB2 LYS A 75 -13.570 1.663 -1.954 1.00 0.34 H new ATOM 0 HB3 LYS A 75 -13.649 0.021 -1.348 1.00 0.34 H new ATOM 0 HG2 LYS A 75 -14.021 0.816 -4.252 1.00 0.44 H new ATOM 0 HG3 LYS A 75 -12.519 0.242 -3.556 1.00 0.44 H new ATOM 0 HD2 LYS A 75 -13.372 -1.989 -3.269 1.00 0.50 H new ATOM 0 HD3 LYS A 75 -15.035 -1.476 -3.478 1.00 0.50 H new ATOM 0 HE2 LYS A 75 -14.558 -0.762 -5.806 1.00 0.82 H new ATOM 0 HE3 LYS A 75 -12.864 -1.164 -5.607 1.00 0.82 H new ATOM 0 HZ1 LYS A 75 -14.035 -2.874 -6.807 1.00 1.24 H new ATOM 0 HZ2 LYS A 75 -13.477 -3.485 -5.325 1.00 1.24 H new ATOM 0 HZ3 LYS A 75 -15.118 -3.095 -5.518 1.00 1.24 H new ATOM 777 N ARG A 76 -16.082 0.212 0.384 1.00 0.49 N ATOM 778 CA ARG A 76 -16.033 0.279 1.835 1.00 0.56 C ATOM 779 C ARG A 76 -14.603 0.454 2.329 1.00 0.50 C ATOM 780 O ARG A 76 -13.672 0.172 1.577 1.00 0.35 O ATOM 781 CB ARG A 76 -16.584 -1.032 2.407 1.00 0.67 C ATOM 782 CG ARG A 76 -17.906 -1.589 1.843 1.00 0.82 C ATOM 783 CD ARG A 76 -19.170 -0.880 2.368 1.00 1.40 C ATOM 784 NE ARG A 76 -19.204 0.560 2.062 1.00 3.03 N ATOM 785 CZ ARG A 76 -19.360 1.117 0.878 1.00 4.62 C ATOM 786 NH1 ARG A 76 -19.710 0.448 -0.176 1.00 5.33 N ATOM 787 NH2 ARG A 76 -19.123 2.382 0.724 1.00 6.48 N ATOM 0 H ARG A 76 -16.335 -0.716 0.044 1.00 0.49 H new ATOM 0 HA ARG A 76 -16.626 1.133 2.162 1.00 0.56 H new ATOM 0 HB2 ARG A 76 -15.820 -1.798 2.274 1.00 0.67 H new ATOM 0 HB3 ARG A 76 -16.715 -0.895 3.480 1.00 0.67 H new ATOM 0 HG2 ARG A 76 -17.885 -1.511 0.756 1.00 0.82 H new ATOM 0 HG3 ARG A 76 -17.972 -2.650 2.085 1.00 0.82 H new ATOM 0 HD2 ARG A 76 -20.050 -1.356 1.936 1.00 1.40 H new ATOM 0 HD3 ARG A 76 -19.231 -1.016 3.448 1.00 1.40 H new ATOM 0 HE ARG A 76 -19.095 1.195 2.852 1.00 3.03 H new ATOM 0 HH11 ARG A 76 -19.878 -0.556 -0.110 1.00 5.33 H new ATOM 0 HH12 ARG A 76 -19.818 0.926 -1.071 1.00 5.33 H new ATOM 0 HH21 ARG A 76 -18.817 2.944 1.518 1.00 6.48 H new ATOM 0 HH22 ARG A 76 -19.243 2.816 -0.191 1.00 6.48 H new ATOM 801 N THR A 77 -14.417 0.758 3.612 1.00 0.65 N ATOM 802 CA THR A 77 -13.094 0.765 4.261 1.00 0.64 C ATOM 803 C THR A 77 -12.270 -0.489 3.935 1.00 0.50 C ATOM 804 O THR A 77 -11.182 -0.413 3.366 1.00 0.39 O ATOM 805 CB THR A 77 -13.276 0.829 5.779 1.00 0.91 C ATOM 806 OG1 THR A 77 -14.058 1.924 6.201 1.00 1.23 O ATOM 807 CG2 THR A 77 -11.929 0.922 6.489 1.00 0.87 C ATOM 0 H THR A 77 -15.180 1.009 4.240 1.00 0.65 H new ATOM 0 HA THR A 77 -12.558 1.635 3.882 1.00 0.64 H new ATOM 0 HB THR A 77 -13.794 -0.093 6.042 1.00 0.91 H new ATOM 0 HG1 THR A 77 -14.140 1.910 7.177 1.00 1.23 H new ATOM 0 HG21 THR A 77 -12.088 0.966 7.566 1.00 0.87 H new ATOM 0 HG22 THR A 77 -11.329 0.045 6.246 1.00 0.87 H new ATOM 0 HG23 THR A 77 -11.407 1.821 6.162 1.00 0.87 H new ATOM 815 N VAL A 78 -12.834 -1.660 4.239 1.00 0.56 N ATOM 816 CA VAL A 78 -12.242 -2.981 3.976 1.00 0.55 C ATOM 817 C VAL A 78 -11.954 -3.211 2.496 1.00 0.43 C ATOM 818 O VAL A 78 -10.890 -3.720 2.145 1.00 0.41 O ATOM 819 CB VAL A 78 -13.147 -4.089 4.543 1.00 0.73 C ATOM 820 CG1 VAL A 78 -14.614 -3.952 4.124 1.00 0.62 C ATOM 821 CG2 VAL A 78 -12.664 -5.496 4.173 1.00 0.97 C ATOM 0 H VAL A 78 -13.747 -1.721 4.691 1.00 0.56 H new ATOM 0 HA VAL A 78 -11.278 -3.014 4.485 1.00 0.55 H new ATOM 0 HB VAL A 78 -13.080 -3.956 5.623 1.00 0.73 H new ATOM 0 HG11 VAL A 78 -15.194 -4.766 4.559 1.00 0.62 H new ATOM 0 HG12 VAL A 78 -15.006 -2.998 4.477 1.00 0.62 H new ATOM 0 HG13 VAL A 78 -14.688 -3.995 3.037 1.00 0.62 H new ATOM 0 HG21 VAL A 78 -13.340 -6.237 4.600 1.00 0.97 H new ATOM 0 HG22 VAL A 78 -12.648 -5.602 3.088 1.00 0.97 H new ATOM 0 HG23 VAL A 78 -11.660 -5.652 4.568 1.00 0.97 H new ATOM 831 N GLN A 79 -12.873 -2.805 1.619 1.00 0.42 N ATOM 832 CA GLN A 79 -12.723 -3.013 0.179 1.00 0.39 C ATOM 833 C GLN A 79 -11.720 -2.036 -0.455 1.00 0.30 C ATOM 834 O GLN A 79 -11.122 -2.381 -1.467 1.00 0.48 O ATOM 835 CB GLN A 79 -14.085 -3.022 -0.538 1.00 0.48 C ATOM 836 CG GLN A 79 -15.089 -4.046 0.020 1.00 0.61 C ATOM 837 CD GLN A 79 -15.805 -4.821 -1.085 1.00 0.86 C ATOM 838 OE1 GLN A 79 -15.569 -6.004 -1.306 1.00 1.12 O ATOM 839 NE2 GLN A 79 -16.644 -4.180 -1.861 1.00 1.05 N ATOM 0 H GLN A 79 -13.734 -2.327 1.884 1.00 0.42 H new ATOM 0 HA GLN A 79 -12.293 -4.005 0.043 1.00 0.39 H new ATOM 0 HB2 GLN A 79 -14.524 -2.027 -0.471 1.00 0.48 H new ATOM 0 HB3 GLN A 79 -13.924 -3.228 -1.596 1.00 0.48 H new ATOM 0 HG2 GLN A 79 -14.566 -4.746 0.671 1.00 0.61 H new ATOM 0 HG3 GLN A 79 -15.827 -3.530 0.635 1.00 0.61 H new ATOM 0 HE21 GLN A 79 -16.849 -3.196 -1.688 1.00 1.05 H new ATOM 0 HE22 GLN A 79 -17.092 -4.665 -2.638 1.00 1.05 H new ATOM 848 N GLN A 80 -11.455 -0.870 0.153 1.00 0.17 N ATOM 849 CA GLN A 80 -10.296 -0.043 -0.200 1.00 0.17 C ATOM 850 C GLN A 80 -9.000 -0.748 0.228 1.00 0.18 C ATOM 851 O GLN A 80 -8.172 -1.054 -0.630 1.00 0.21 O ATOM 852 CB GLN A 80 -10.382 1.374 0.402 1.00 0.23 C ATOM 853 CG GLN A 80 -11.507 2.246 -0.180 1.00 0.23 C ATOM 854 CD GLN A 80 -11.526 3.676 0.359 1.00 0.30 C ATOM 855 OE1 GLN A 80 -10.752 4.068 1.228 1.00 0.27 O ATOM 856 NE2 GLN A 80 -12.402 4.517 -0.140 1.00 0.60 N ATOM 0 H GLN A 80 -12.033 -0.478 0.896 1.00 0.17 H new ATOM 0 HA GLN A 80 -10.293 0.081 -1.283 1.00 0.17 H new ATOM 0 HB2 GLN A 80 -10.525 1.289 1.479 1.00 0.23 H new ATOM 0 HB3 GLN A 80 -9.429 1.880 0.246 1.00 0.23 H new ATOM 0 HG2 GLN A 80 -11.403 2.279 -1.265 1.00 0.23 H new ATOM 0 HG3 GLN A 80 -12.466 1.775 0.035 1.00 0.23 H new ATOM 0 HE21 GLN A 80 -13.052 4.207 -0.862 1.00 0.60 H new ATOM 0 HE22 GLN A 80 -12.432 5.480 0.195 1.00 0.60 H new ATOM 865 N HIS A 81 -8.840 -1.071 1.521 1.00 0.19 N ATOM 866 CA HIS A 81 -7.617 -1.692 2.062 1.00 0.22 C ATOM 867 C HIS A 81 -7.249 -3.004 1.348 1.00 0.22 C ATOM 868 O HIS A 81 -6.083 -3.197 1.003 1.00 0.25 O ATOM 869 CB HIS A 81 -7.770 -1.950 3.569 1.00 0.28 C ATOM 870 CG HIS A 81 -7.922 -0.723 4.437 1.00 0.29 C ATOM 871 ND1 HIS A 81 -8.759 -0.611 5.519 1.00 0.39 N ATOM 872 CD2 HIS A 81 -7.205 0.442 4.372 1.00 0.33 C ATOM 873 CE1 HIS A 81 -8.584 0.598 6.072 1.00 0.49 C ATOM 874 NE2 HIS A 81 -7.640 1.285 5.403 1.00 0.43 N ATOM 0 H HIS A 81 -9.559 -0.908 2.226 1.00 0.19 H new ATOM 0 HA HIS A 81 -6.805 -0.986 1.886 1.00 0.22 H new ATOM 0 HB2 HIS A 81 -8.639 -2.589 3.722 1.00 0.28 H new ATOM 0 HB3 HIS A 81 -6.899 -2.509 3.912 1.00 0.28 H new ATOM 0 HD2 HIS A 81 -6.436 0.672 3.650 1.00 0.33 H new ATOM 0 HE1 HIS A 81 -9.124 0.968 6.931 1.00 0.49 H new ATOM 0 HE2 HIS A 81 -7.308 2.228 5.605 1.00 0.43 H new ATOM 882 N GLN A 82 -8.216 -3.889 1.081 1.00 0.24 N ATOM 883 CA GLN A 82 -8.030 -5.161 0.376 1.00 0.27 C ATOM 884 C GLN A 82 -7.330 -5.000 -0.984 1.00 0.25 C ATOM 885 O GLN A 82 -6.439 -5.790 -1.288 1.00 0.27 O ATOM 886 CB GLN A 82 -9.397 -5.850 0.226 1.00 0.33 C ATOM 887 CG GLN A 82 -9.352 -7.151 -0.595 1.00 0.52 C ATOM 888 CD GLN A 82 -8.496 -8.275 -0.008 1.00 0.89 C ATOM 889 OE1 GLN A 82 -8.268 -8.383 1.196 1.00 1.27 O ATOM 890 NE2 GLN A 82 -8.022 -9.167 -0.849 1.00 1.06 N ATOM 0 H GLN A 82 -9.184 -3.733 1.360 1.00 0.24 H new ATOM 0 HA GLN A 82 -7.363 -5.785 0.972 1.00 0.27 H new ATOM 0 HB2 GLN A 82 -9.792 -6.071 1.217 1.00 0.33 H new ATOM 0 HB3 GLN A 82 -10.092 -5.157 -0.247 1.00 0.33 H new ATOM 0 HG2 GLN A 82 -10.371 -7.519 -0.714 1.00 0.52 H new ATOM 0 HG3 GLN A 82 -8.979 -6.917 -1.592 1.00 0.52 H new ATOM 0 HE21 GLN A 82 -8.211 -9.078 -1.847 1.00 1.06 H new ATOM 0 HE22 GLN A 82 -7.465 -9.949 -0.503 1.00 1.06 H new ATOM 899 N MET A 83 -7.652 -3.970 -1.777 1.00 0.23 N ATOM 900 CA MET A 83 -6.986 -3.756 -3.074 1.00 0.23 C ATOM 901 C MET A 83 -5.486 -3.460 -2.890 1.00 0.24 C ATOM 902 O MET A 83 -4.641 -3.970 -3.624 1.00 0.29 O ATOM 903 CB MET A 83 -7.664 -2.630 -3.875 1.00 0.24 C ATOM 904 CG MET A 83 -9.189 -2.774 -4.010 1.00 0.24 C ATOM 905 SD MET A 83 -9.912 -2.459 -5.647 1.00 1.26 S ATOM 906 CE MET A 83 -9.387 -0.759 -5.983 1.00 0.47 C ATOM 0 H MET A 83 -8.363 -3.275 -1.548 1.00 0.23 H new ATOM 0 HA MET A 83 -7.083 -4.681 -3.643 1.00 0.23 H new ATOM 0 HB2 MET A 83 -7.443 -1.676 -3.396 1.00 0.24 H new ATOM 0 HB3 MET A 83 -7.225 -2.595 -4.872 1.00 0.24 H new ATOM 0 HG2 MET A 83 -9.460 -3.786 -3.710 1.00 0.24 H new ATOM 0 HG3 MET A 83 -9.657 -2.094 -3.298 1.00 0.24 H new ATOM 0 HE1 MET A 83 -9.642 -0.496 -7.010 1.00 0.47 H new ATOM 0 HE2 MET A 83 -9.894 -0.080 -5.298 1.00 0.47 H new ATOM 0 HE3 MET A 83 -8.309 -0.677 -5.844 1.00 0.47 H new ATOM 916 N VAL A 84 -5.143 -2.677 -1.865 1.00 0.20 N ATOM 917 CA VAL A 84 -3.761 -2.313 -1.488 1.00 0.20 C ATOM 918 C VAL A 84 -3.017 -3.492 -0.843 1.00 0.19 C ATOM 919 O VAL A 84 -1.806 -3.609 -0.980 1.00 0.23 O ATOM 920 CB VAL A 84 -3.779 -1.122 -0.502 1.00 0.20 C ATOM 921 CG1 VAL A 84 -2.459 -0.353 -0.478 1.00 0.19 C ATOM 922 CG2 VAL A 84 -4.881 -0.097 -0.763 1.00 0.28 C ATOM 0 H VAL A 84 -5.840 -2.260 -1.248 1.00 0.20 H new ATOM 0 HA VAL A 84 -3.235 -2.036 -2.401 1.00 0.20 H new ATOM 0 HB VAL A 84 -3.965 -1.610 0.455 1.00 0.20 H new ATOM 0 HG11 VAL A 84 -2.531 0.471 0.232 1.00 0.19 H new ATOM 0 HG12 VAL A 84 -1.653 -1.022 -0.176 1.00 0.19 H new ATOM 0 HG13 VAL A 84 -2.250 0.042 -1.472 1.00 0.19 H new ATOM 0 HG21 VAL A 84 -4.817 0.702 -0.024 1.00 0.28 H new ATOM 0 HG22 VAL A 84 -4.759 0.322 -1.762 1.00 0.28 H new ATOM 0 HG23 VAL A 84 -5.854 -0.582 -0.689 1.00 0.28 H new ATOM 932 N ASN A 85 -3.744 -4.399 -0.187 1.00 0.20 N ATOM 933 CA ASN A 85 -3.236 -5.650 0.385 1.00 0.24 C ATOM 934 C ASN A 85 -2.888 -6.657 -0.725 1.00 0.26 C ATOM 935 O ASN A 85 -1.787 -7.198 -0.757 1.00 0.28 O ATOM 936 CB ASN A 85 -4.315 -6.218 1.329 1.00 0.28 C ATOM 937 CG ASN A 85 -4.196 -5.754 2.762 1.00 0.38 C ATOM 938 OD1 ASN A 85 -3.680 -6.441 3.629 1.00 0.60 O ATOM 939 ND2 ASN A 85 -4.714 -4.588 3.044 1.00 0.33 N ATOM 0 H ASN A 85 -4.745 -4.278 -0.033 1.00 0.20 H new ATOM 0 HA ASN A 85 -2.319 -5.460 0.943 1.00 0.24 H new ATOM 0 HB2 ASN A 85 -5.297 -5.937 0.949 1.00 0.28 H new ATOM 0 HB3 ASN A 85 -4.264 -7.307 1.307 1.00 0.28 H new ATOM 0 HD21 ASN A 85 -4.691 -4.238 4.002 1.00 0.33 H new ATOM 0 HD22 ASN A 85 -5.141 -4.028 2.306 1.00 0.33 H new ATOM 946 N GLN A 86 -3.783 -6.871 -1.695 1.00 0.29 N ATOM 947 CA GLN A 86 -3.510 -7.765 -2.827 1.00 0.38 C ATOM 948 C GLN A 86 -2.353 -7.256 -3.712 1.00 0.39 C ATOM 949 O GLN A 86 -1.684 -8.044 -4.380 1.00 0.53 O ATOM 950 CB GLN A 86 -4.791 -7.984 -3.648 1.00 0.50 C ATOM 951 CG GLN A 86 -5.109 -9.469 -3.897 1.00 0.88 C ATOM 952 CD GLN A 86 -4.008 -10.294 -4.567 1.00 1.65 C ATOM 953 OE1 GLN A 86 -3.617 -11.349 -4.087 1.00 2.55 O ATOM 954 NE2 GLN A 86 -3.497 -9.907 -5.710 1.00 2.77 N ATOM 0 H GLN A 86 -4.705 -6.436 -1.719 1.00 0.29 H new ATOM 0 HA GLN A 86 -3.186 -8.724 -2.422 1.00 0.38 H new ATOM 0 HB2 GLN A 86 -5.631 -7.522 -3.128 1.00 0.50 H new ATOM 0 HB3 GLN A 86 -4.691 -7.475 -4.607 1.00 0.50 H new ATOM 0 HG2 GLN A 86 -5.350 -9.933 -2.940 1.00 0.88 H new ATOM 0 HG3 GLN A 86 -6.005 -9.528 -4.515 1.00 0.88 H new ATOM 0 HE21 GLN A 86 -3.803 -9.032 -6.135 1.00 2.77 H new ATOM 0 HE22 GLN A 86 -2.793 -10.481 -6.174 1.00 2.77 H new ATOM 963 N ALA A 87 -2.060 -5.952 -3.668 1.00 0.33 N ATOM 964 CA ALA A 87 -1.028 -5.322 -4.485 1.00 0.40 C ATOM 965 C ALA A 87 0.389 -5.817 -4.177 1.00 0.51 C ATOM 966 O ALA A 87 1.266 -5.714 -5.027 1.00 0.95 O ATOM 967 CB ALA A 87 -1.116 -3.805 -4.301 1.00 0.39 C ATOM 0 H ALA A 87 -2.543 -5.298 -3.053 1.00 0.33 H new ATOM 0 HA ALA A 87 -1.216 -5.600 -5.522 1.00 0.40 H new ATOM 0 HB1 ALA A 87 -0.350 -3.320 -4.906 1.00 0.39 H new ATOM 0 HB2 ALA A 87 -2.100 -3.457 -4.614 1.00 0.39 H new ATOM 0 HB3 ALA A 87 -0.960 -3.556 -3.251 1.00 0.39 H new ATOM 973 N LEU A 88 0.609 -6.369 -2.983 1.00 0.22 N ATOM 974 CA LEU A 88 1.874 -7.004 -2.611 1.00 0.24 C ATOM 975 C LEU A 88 1.728 -8.371 -1.948 1.00 0.36 C ATOM 976 O LEU A 88 2.746 -9.029 -1.748 1.00 0.53 O ATOM 977 CB LEU A 88 2.730 -5.999 -1.828 1.00 0.31 C ATOM 978 CG LEU A 88 2.458 -5.754 -0.326 1.00 0.48 C ATOM 979 CD1 LEU A 88 0.988 -5.582 0.047 1.00 0.55 C ATOM 980 CD2 LEU A 88 3.089 -6.841 0.538 1.00 0.59 C ATOM 0 H LEU A 88 -0.091 -6.388 -2.241 1.00 0.22 H new ATOM 0 HA LEU A 88 2.407 -7.260 -3.526 1.00 0.24 H new ATOM 0 HB2 LEU A 88 3.769 -6.316 -1.921 1.00 0.31 H new ATOM 0 HB3 LEU A 88 2.644 -5.037 -2.334 1.00 0.31 H new ATOM 0 HG LEU A 88 2.931 -4.793 -0.122 1.00 0.48 H new ATOM 0 HD11 LEU A 88 0.902 -5.415 1.121 1.00 0.55 H new ATOM 0 HD12 LEU A 88 0.575 -4.726 -0.487 1.00 0.55 H new ATOM 0 HD13 LEU A 88 0.436 -6.481 -0.226 1.00 0.55 H new ATOM 0 HD21 LEU A 88 2.879 -6.639 1.588 1.00 0.59 H new ATOM 0 HD22 LEU A 88 2.672 -7.810 0.265 1.00 0.59 H new ATOM 0 HD23 LEU A 88 4.167 -6.852 0.379 1.00 0.59 H new ATOM 992 N LYS A 89 0.498 -8.862 -1.722 1.00 0.39 N ATOM 993 CA LYS A 89 0.218 -10.207 -1.219 1.00 0.64 C ATOM 994 C LYS A 89 1.021 -11.264 -1.966 1.00 0.86 C ATOM 995 O LYS A 89 1.548 -12.202 -1.372 1.00 1.06 O ATOM 996 CB LYS A 89 -1.294 -10.472 -1.355 1.00 0.70 C ATOM 997 CG LYS A 89 -1.599 -11.966 -1.218 1.00 1.08 C ATOM 998 CD LYS A 89 -3.089 -12.296 -1.040 1.00 1.45 C ATOM 999 CE LYS A 89 -3.271 -13.665 -1.693 1.00 3.10 C ATOM 1000 NZ LYS A 89 -4.615 -14.260 -1.493 1.00 3.48 N ATOM 0 H LYS A 89 -0.347 -8.316 -1.890 1.00 0.39 H new ATOM 0 HA LYS A 89 0.516 -10.268 -0.172 1.00 0.64 H new ATOM 0 HB2 LYS A 89 -1.836 -9.914 -0.591 1.00 0.70 H new ATOM 0 HB3 LYS A 89 -1.645 -10.112 -2.322 1.00 0.70 H new ATOM 0 HG2 LYS A 89 -1.228 -12.483 -2.103 1.00 1.08 H new ATOM 0 HG3 LYS A 89 -1.048 -12.360 -0.364 1.00 1.08 H new ATOM 0 HD2 LYS A 89 -3.364 -12.322 0.014 1.00 1.45 H new ATOM 0 HD3 LYS A 89 -3.719 -11.545 -1.516 1.00 1.45 H new ATOM 0 HE2 LYS A 89 -3.082 -13.573 -2.763 1.00 3.10 H new ATOM 0 HE3 LYS A 89 -2.521 -14.348 -1.295 1.00 3.10 H new ATOM 0 HZ1 LYS A 89 -4.659 -15.186 -1.965 1.00 3.48 H new ATOM 0 HZ2 LYS A 89 -4.793 -14.381 -0.476 1.00 3.48 H new ATOM 0 HZ3 LYS A 89 -5.337 -13.631 -1.898 1.00 3.48 H new ATOM 1014 N GLU A 90 1.110 -11.109 -3.285 1.00 0.92 N ATOM 1015 CA GLU A 90 1.711 -12.076 -4.170 1.00 1.25 C ATOM 1016 C GLU A 90 3.262 -12.056 -4.117 1.00 1.23 C ATOM 1017 O GLU A 90 3.929 -12.858 -4.778 1.00 1.65 O ATOM 1018 CB GLU A 90 1.159 -11.777 -5.567 1.00 1.44 C ATOM 1019 CG GLU A 90 -0.219 -12.403 -5.826 1.00 1.75 C ATOM 1020 CD GLU A 90 -0.705 -12.119 -7.254 1.00 2.04 C ATOM 1021 OE1 GLU A 90 -1.513 -11.175 -7.449 1.00 3.08 O ATOM 1022 OE2 GLU A 90 -0.306 -12.851 -8.194 1.00 2.45 O ATOM 0 H GLU A 90 0.755 -10.285 -3.769 1.00 0.92 H new ATOM 0 HA GLU A 90 1.455 -13.091 -3.865 1.00 1.25 H new ATOM 0 HB2 GLU A 90 1.090 -10.697 -5.699 1.00 1.44 H new ATOM 0 HB3 GLU A 90 1.863 -12.145 -6.314 1.00 1.44 H new ATOM 0 HG2 GLU A 90 -0.167 -13.480 -5.665 1.00 1.75 H new ATOM 0 HG3 GLU A 90 -0.940 -12.008 -5.110 1.00 1.75 H new ATOM 1029 N GLU A 91 3.836 -11.134 -3.337 1.00 0.86 N ATOM 1030 CA GLU A 91 5.244 -11.018 -2.956 1.00 0.80 C ATOM 1031 C GLU A 91 5.474 -11.441 -1.495 1.00 1.06 C ATOM 1032 O GLU A 91 6.352 -12.260 -1.213 1.00 1.26 O ATOM 1033 CB GLU A 91 5.694 -9.547 -3.143 1.00 0.60 C ATOM 1034 CG GLU A 91 6.442 -9.298 -4.450 1.00 0.70 C ATOM 1035 CD GLU A 91 7.672 -10.204 -4.511 1.00 1.55 C ATOM 1036 OE1 GLU A 91 7.797 -11.043 -5.431 1.00 1.91 O ATOM 1037 OE2 GLU A 91 8.549 -10.082 -3.625 1.00 3.27 O ATOM 0 H GLU A 91 3.279 -10.387 -2.922 1.00 0.86 H new ATOM 0 HA GLU A 91 5.828 -11.683 -3.592 1.00 0.80 H new ATOM 0 HB2 GLU A 91 4.817 -8.900 -3.107 1.00 0.60 H new ATOM 0 HB3 GLU A 91 6.334 -9.263 -2.308 1.00 0.60 H new ATOM 0 HG2 GLU A 91 5.788 -9.496 -5.299 1.00 0.70 H new ATOM 0 HG3 GLU A 91 6.743 -8.252 -4.516 1.00 0.70 H new ATOM 1044 N ILE A 92 4.696 -10.875 -0.573 1.00 1.09 N ATOM 1045 CA ILE A 92 4.712 -11.068 0.880 1.00 1.29 C ATOM 1046 C ILE A 92 3.257 -11.020 1.344 1.00 1.23 C ATOM 1047 O ILE A 92 2.552 -10.070 1.038 1.00 1.30 O ATOM 1048 CB ILE A 92 5.568 -9.950 1.535 1.00 1.35 C ATOM 1049 CG1 ILE A 92 7.052 -10.241 1.214 1.00 1.86 C ATOM 1050 CG2 ILE A 92 5.308 -9.787 3.045 1.00 1.37 C ATOM 1051 CD1 ILE A 92 8.101 -9.501 2.052 1.00 1.91 C ATOM 0 H ILE A 92 3.973 -10.210 -0.847 1.00 1.09 H new ATOM 0 HA ILE A 92 5.157 -12.021 1.167 1.00 1.29 H new ATOM 0 HB ILE A 92 5.280 -8.987 1.114 1.00 1.35 H new ATOM 0 HG12 ILE A 92 7.220 -11.312 1.329 1.00 1.86 H new ATOM 0 HG13 ILE A 92 7.225 -10.002 0.165 1.00 1.86 H new ATOM 0 HG21 ILE A 92 5.938 -8.990 3.439 1.00 1.37 H new ATOM 0 HG22 ILE A 92 4.260 -9.535 3.209 1.00 1.37 H new ATOM 0 HG23 ILE A 92 5.541 -10.720 3.557 1.00 1.37 H new ATOM 0 HD11 ILE A 92 9.099 -9.794 1.727 1.00 1.91 H new ATOM 0 HD12 ILE A 92 7.978 -8.426 1.922 1.00 1.91 H new ATOM 0 HD13 ILE A 92 7.973 -9.756 3.104 1.00 1.91 H new ATOM 1063 N LYS A 93 2.780 -12.025 2.079 1.00 1.19 N ATOM 1064 CA LYS A 93 1.366 -12.093 2.483 1.00 1.11 C ATOM 1065 C LYS A 93 1.106 -11.503 3.878 1.00 1.02 C ATOM 1066 O LYS A 93 -0.040 -11.187 4.203 1.00 0.90 O ATOM 1067 CB LYS A 93 0.891 -13.544 2.478 1.00 1.28 C ATOM 1068 CG LYS A 93 1.042 -14.346 1.176 1.00 2.59 C ATOM 1069 CD LYS A 93 0.741 -15.823 1.464 1.00 2.54 C ATOM 1070 CE LYS A 93 0.581 -16.638 0.180 1.00 3.44 C ATOM 1071 NZ LYS A 93 0.376 -18.071 0.492 1.00 3.86 N ATOM 0 H LYS A 93 3.348 -12.805 2.409 1.00 1.19 H new ATOM 0 HA LYS A 93 0.814 -11.495 1.758 1.00 1.11 H new ATOM 0 HB2 LYS A 93 1.431 -14.075 3.262 1.00 1.28 H new ATOM 0 HB3 LYS A 93 -0.163 -13.552 2.755 1.00 1.28 H new ATOM 0 HG2 LYS A 93 0.360 -13.964 0.417 1.00 2.59 H new ATOM 0 HG3 LYS A 93 2.052 -14.237 0.781 1.00 2.59 H new ATOM 0 HD2 LYS A 93 1.547 -16.247 2.064 1.00 2.54 H new ATOM 0 HD3 LYS A 93 -0.171 -15.898 2.057 1.00 2.54 H new ATOM 0 HE2 LYS A 93 -0.266 -16.261 -0.393 1.00 3.44 H new ATOM 0 HE3 LYS A 93 1.466 -16.520 -0.445 1.00 3.44 H new ATOM 0 HZ1 LYS A 93 0.270 -18.607 -0.393 1.00 3.86 H new ATOM 0 HZ2 LYS A 93 1.196 -18.432 1.019 1.00 3.86 H new ATOM 0 HZ3 LYS A 93 -0.482 -18.181 1.069 1.00 3.86 H new ATOM 1085 N GLU A 94 2.134 -11.433 4.731 1.00 1.28 N ATOM 1086 CA GLU A 94 2.051 -11.003 6.126 1.00 1.25 C ATOM 1087 C GLU A 94 1.877 -9.475 6.278 1.00 1.04 C ATOM 1088 O GLU A 94 2.815 -8.749 6.609 1.00 1.49 O ATOM 1089 CB GLU A 94 3.269 -11.563 6.899 1.00 1.78 C ATOM 1090 CG GLU A 94 2.874 -11.787 8.359 1.00 2.55 C ATOM 1091 CD GLU A 94 4.020 -12.298 9.249 1.00 2.86 C ATOM 1092 OE1 GLU A 94 4.906 -11.497 9.624 1.00 3.49 O ATOM 1093 OE2 GLU A 94 4.006 -13.490 9.656 1.00 3.75 O ATOM 0 H GLU A 94 3.083 -11.685 4.455 1.00 1.28 H new ATOM 0 HA GLU A 94 1.144 -11.416 6.568 1.00 1.25 H new ATOM 0 HB2 GLU A 94 3.601 -12.500 6.451 1.00 1.78 H new ATOM 0 HB3 GLU A 94 4.106 -10.867 6.838 1.00 1.78 H new ATOM 0 HG2 GLU A 94 2.499 -10.850 8.771 1.00 2.55 H new ATOM 0 HG3 GLU A 94 2.053 -12.503 8.396 1.00 2.55 H new ATOM 1100 N MET A 95 0.656 -8.975 6.075 1.00 0.68 N ATOM 1101 CA MET A 95 0.287 -7.557 6.236 1.00 0.75 C ATOM 1102 C MET A 95 -0.015 -7.139 7.690 1.00 0.82 C ATOM 1103 O MET A 95 -0.519 -6.040 7.929 1.00 0.93 O ATOM 1104 CB MET A 95 -0.840 -7.184 5.250 1.00 0.71 C ATOM 1105 CG MET A 95 -0.302 -6.735 3.885 1.00 0.80 C ATOM 1106 SD MET A 95 0.441 -8.024 2.855 1.00 1.24 S ATOM 1107 CE MET A 95 -1.060 -8.854 2.274 1.00 1.12 C ATOM 0 H MET A 95 -0.129 -9.558 5.786 1.00 0.68 H new ATOM 0 HA MET A 95 1.170 -6.970 5.982 1.00 0.75 H new ATOM 0 HB2 MET A 95 -1.497 -8.043 5.113 1.00 0.71 H new ATOM 0 HB3 MET A 95 -1.444 -6.385 5.679 1.00 0.71 H new ATOM 0 HG2 MET A 95 -1.120 -6.280 3.327 1.00 0.80 H new ATOM 0 HG3 MET A 95 0.443 -5.956 4.050 1.00 0.80 H new ATOM 0 HE1 MET A 95 -0.787 -9.704 1.649 1.00 1.12 H new ATOM 0 HE2 MET A 95 -1.637 -9.203 3.130 1.00 1.12 H new ATOM 0 HE3 MET A 95 -1.661 -8.155 1.693 1.00 1.12 H new ATOM 1117 N HIS A 96 0.332 -7.961 8.687 1.00 0.78 N ATOM 1118 CA HIS A 96 0.043 -7.695 10.103 1.00 0.61 C ATOM 1119 C HIS A 96 0.747 -6.446 10.664 1.00 0.40 C ATOM 1120 O HIS A 96 0.174 -5.720 11.481 1.00 0.56 O ATOM 1121 CB HIS A 96 0.379 -8.956 10.912 1.00 0.71 C ATOM 1122 CG HIS A 96 0.233 -8.783 12.402 1.00 1.56 C ATOM 1123 ND1 HIS A 96 -0.941 -8.580 13.097 1.00 3.14 N ATOM 1124 CD2 HIS A 96 1.253 -8.761 13.313 1.00 2.28 C ATOM 1125 CE1 HIS A 96 -0.644 -8.460 14.400 1.00 4.37 C ATOM 1126 NE2 HIS A 96 0.689 -8.529 14.576 1.00 3.89 N ATOM 0 H HIS A 96 0.827 -8.840 8.533 1.00 0.78 H new ATOM 0 HA HIS A 96 -1.018 -7.463 10.191 1.00 0.61 H new ATOM 0 HB2 HIS A 96 -0.270 -9.769 10.585 1.00 0.71 H new ATOM 0 HB3 HIS A 96 1.403 -9.256 10.690 1.00 0.71 H new ATOM 0 HD2 HIS A 96 2.303 -8.898 13.099 1.00 2.28 H new ATOM 0 HE1 HIS A 96 -1.367 -8.328 15.191 1.00 4.37 H new ATOM 0 HE2 HIS A 96 1.192 -8.431 15.458 1.00 3.89 H new ATOM 1134 N GLY A 97 1.958 -6.174 10.184 1.00 0.50 N ATOM 1135 CA GLY A 97 2.764 -4.984 10.486 1.00 0.58 C ATOM 1136 C GLY A 97 2.429 -3.768 9.612 1.00 0.48 C ATOM 1137 O GLY A 97 2.892 -2.659 9.884 1.00 0.50 O ATOM 0 H GLY A 97 2.432 -6.808 9.540 1.00 0.50 H new ATOM 0 HA2 GLY A 97 2.621 -4.717 11.533 1.00 0.58 H new ATOM 0 HA3 GLY A 97 3.818 -5.230 10.360 1.00 0.58 H new ATOM 1141 N LEU A 98 1.655 -3.965 8.543 1.00 0.51 N ATOM 1142 CA LEU A 98 1.372 -2.951 7.530 1.00 0.50 C ATOM 1143 C LEU A 98 0.180 -2.073 7.918 1.00 0.47 C ATOM 1144 O LEU A 98 -0.826 -2.533 8.467 1.00 0.70 O ATOM 1145 CB LEU A 98 1.268 -3.581 6.137 1.00 0.66 C ATOM 1146 CG LEU A 98 2.684 -3.794 5.565 1.00 0.79 C ATOM 1147 CD1 LEU A 98 3.362 -5.095 5.958 1.00 1.85 C ATOM 1148 CD2 LEU A 98 2.659 -3.688 4.058 1.00 0.95 C ATOM 0 H LEU A 98 1.197 -4.857 8.355 1.00 0.51 H new ATOM 0 HA LEU A 98 2.217 -2.264 7.481 1.00 0.50 H new ATOM 0 HB2 LEU A 98 0.740 -4.533 6.195 1.00 0.66 H new ATOM 0 HB3 LEU A 98 0.690 -2.935 5.476 1.00 0.66 H new ATOM 0 HG LEU A 98 3.281 -3.001 6.015 1.00 0.79 H new ATOM 0 HD11 LEU A 98 4.351 -5.142 5.502 1.00 1.85 H new ATOM 0 HD12 LEU A 98 3.460 -5.141 7.043 1.00 1.85 H new ATOM 0 HD13 LEU A 98 2.762 -5.937 5.612 1.00 1.85 H new ATOM 0 HD21 LEU A 98 3.665 -3.840 3.666 1.00 0.95 H new ATOM 0 HD22 LEU A 98 1.992 -4.448 3.651 1.00 0.95 H new ATOM 0 HD23 LEU A 98 2.302 -2.699 3.769 1.00 0.95 H new ATOM 1160 N ARG A 99 0.348 -0.782 7.642 1.00 0.37 N ATOM 1161 CA ARG A 99 -0.509 0.319 8.090 1.00 0.37 C ATOM 1162 C ARG A 99 -0.949 1.153 6.892 1.00 0.32 C ATOM 1163 O ARG A 99 -0.174 1.948 6.361 1.00 0.33 O ATOM 1164 CB ARG A 99 0.235 1.125 9.159 1.00 0.40 C ATOM 1165 CG ARG A 99 -0.799 1.701 10.131 1.00 0.65 C ATOM 1166 CD ARG A 99 -0.166 2.537 11.233 1.00 0.88 C ATOM 1167 NE ARG A 99 0.903 1.818 11.956 1.00 2.64 N ATOM 1168 CZ ARG A 99 1.820 2.371 12.723 1.00 3.35 C ATOM 1169 NH1 ARG A 99 1.758 3.614 13.086 1.00 2.48 N ATOM 1170 NH2 ARG A 99 2.833 1.665 13.121 1.00 5.32 N ATOM 0 H ARG A 99 1.126 -0.456 7.069 1.00 0.37 H new ATOM 0 HA ARG A 99 -1.423 -0.057 8.550 1.00 0.37 H new ATOM 0 HB2 ARG A 99 0.943 0.489 9.690 1.00 0.40 H new ATOM 0 HB3 ARG A 99 0.811 1.927 8.698 1.00 0.40 H new ATOM 0 HG2 ARG A 99 -1.510 2.315 9.578 1.00 0.65 H new ATOM 0 HG3 ARG A 99 -1.365 0.884 10.579 1.00 0.65 H new ATOM 0 HD2 ARG A 99 0.245 3.449 10.800 1.00 0.88 H new ATOM 0 HD3 ARG A 99 -0.937 2.840 11.941 1.00 0.88 H new ATOM 0 HE ARG A 99 0.934 0.804 11.852 1.00 2.64 H new ATOM 0 HH11 ARG A 99 0.981 4.197 12.777 1.00 2.48 H new ATOM 0 HH12 ARG A 99 2.487 4.009 13.681 1.00 2.48 H new ATOM 0 HH21 ARG A 99 2.916 0.688 12.840 1.00 5.32 H new ATOM 0 HH22 ARG A 99 3.547 2.087 13.715 1.00 5.32 H new ATOM 1184 N ILE A 100 -2.167 0.898 6.428 1.00 0.30 N ATOM 1185 CA ILE A 100 -2.680 1.383 5.137 1.00 0.26 C ATOM 1186 C ILE A 100 -3.734 2.461 5.278 1.00 0.26 C ATOM 1187 O ILE A 100 -4.537 2.495 6.212 1.00 0.32 O ATOM 1188 CB ILE A 100 -3.157 0.227 4.215 1.00 0.27 C ATOM 1189 CG1 ILE A 100 -2.241 -1.010 4.316 1.00 0.31 C ATOM 1190 CG2 ILE A 100 -3.310 0.709 2.759 1.00 0.37 C ATOM 1191 CD1 ILE A 100 -2.565 -2.118 3.315 1.00 0.35 C ATOM 0 H ILE A 100 -2.845 0.337 6.944 1.00 0.30 H new ATOM 0 HA ILE A 100 -1.828 1.854 4.646 1.00 0.26 H new ATOM 0 HB ILE A 100 -4.141 -0.086 4.566 1.00 0.27 H new ATOM 0 HG12 ILE A 100 -1.208 -0.695 4.169 1.00 0.31 H new ATOM 0 HG13 ILE A 100 -2.310 -1.417 5.325 1.00 0.31 H new ATOM 0 HG21 ILE A 100 -3.645 -0.119 2.135 1.00 0.37 H new ATOM 0 HG22 ILE A 100 -4.044 1.514 2.717 1.00 0.37 H new ATOM 0 HG23 ILE A 100 -2.350 1.074 2.394 1.00 0.37 H new ATOM 0 HD11 ILE A 100 -1.874 -2.949 3.455 1.00 0.35 H new ATOM 0 HD12 ILE A 100 -3.586 -2.465 3.474 1.00 0.35 H new ATOM 0 HD13 ILE A 100 -2.467 -1.732 2.300 1.00 0.35 H new ATOM 1203 N PHE A 101 -3.661 3.351 4.298 1.00 0.29 N ATOM 1204 CA PHE A 101 -4.361 4.601 4.186 1.00 0.29 C ATOM 1205 C PHE A 101 -4.712 4.858 2.707 1.00 0.22 C ATOM 1206 O PHE A 101 -3.894 4.645 1.814 1.00 0.42 O ATOM 1207 CB PHE A 101 -3.379 5.618 4.759 1.00 0.38 C ATOM 1208 CG PHE A 101 -3.037 5.405 6.220 1.00 0.58 C ATOM 1209 CD1 PHE A 101 -1.784 4.871 6.570 1.00 1.80 C ATOM 1210 CD2 PHE A 101 -3.993 5.663 7.221 1.00 1.98 C ATOM 1211 CE1 PHE A 101 -1.481 4.602 7.913 1.00 1.91 C ATOM 1212 CE2 PHE A 101 -3.678 5.414 8.569 1.00 2.16 C ATOM 1213 CZ PHE A 101 -2.420 4.892 8.918 1.00 1.21 C ATOM 0 H PHE A 101 -3.053 3.192 3.495 1.00 0.29 H new ATOM 0 HA PHE A 101 -5.311 4.639 4.718 1.00 0.29 H new ATOM 0 HB2 PHE A 101 -2.459 5.586 4.175 1.00 0.38 H new ATOM 0 HB3 PHE A 101 -3.798 6.617 4.639 1.00 0.38 H new ATOM 0 HD1 PHE A 101 -1.052 4.667 5.802 1.00 1.80 H new ATOM 0 HD2 PHE A 101 -4.965 6.051 6.955 1.00 1.98 H new ATOM 0 HE1 PHE A 101 -0.526 4.172 8.175 1.00 1.91 H new ATOM 0 HE2 PHE A 101 -4.405 5.625 9.339 1.00 2.16 H new ATOM 0 HZ PHE A 101 -2.176 4.714 9.955 1.00 1.21 H new ATOM 1223 N THR A 102 -5.947 5.275 2.444 1.00 0.19 N ATOM 1224 CA THR A 102 -6.594 5.417 1.123 1.00 0.20 C ATOM 1225 C THR A 102 -7.630 6.528 1.185 1.00 0.22 C ATOM 1226 O THR A 102 -8.223 6.799 2.232 1.00 0.25 O ATOM 1227 CB THR A 102 -7.367 4.141 0.726 1.00 0.23 C ATOM 1228 OG1 THR A 102 -8.164 3.666 1.794 1.00 0.25 O ATOM 1229 CG2 THR A 102 -6.460 2.982 0.330 1.00 0.26 C ATOM 0 H THR A 102 -6.578 5.545 3.199 1.00 0.19 H new ATOM 0 HA THR A 102 -5.802 5.621 0.402 1.00 0.20 H new ATOM 0 HB THR A 102 -7.971 4.447 -0.128 1.00 0.23 H new ATOM 0 HG1 THR A 102 -9.077 4.008 1.698 1.00 0.25 H new ATOM 0 HG21 THR A 102 -7.069 2.118 0.063 1.00 0.26 H new ATOM 0 HG22 THR A 102 -5.849 3.273 -0.525 1.00 0.26 H new ATOM 0 HG23 THR A 102 -5.812 2.724 1.168 1.00 0.26 H new ATOM 1237 N SER A 103 -7.879 7.136 0.034 1.00 0.26 N ATOM 1238 CA SER A 103 -8.893 8.169 -0.164 1.00 0.29 C ATOM 1239 C SER A 103 -9.286 8.243 -1.645 1.00 0.29 C ATOM 1240 O SER A 103 -8.657 7.589 -2.485 1.00 0.32 O ATOM 1241 CB SER A 103 -8.384 9.528 0.352 1.00 0.32 C ATOM 1242 OG SER A 103 -6.972 9.681 0.318 1.00 0.62 O ATOM 0 H SER A 103 -7.364 6.918 -0.819 1.00 0.26 H new ATOM 0 HA SER A 103 -9.783 7.910 0.409 1.00 0.29 H new ATOM 0 HB2 SER A 103 -8.837 10.321 -0.243 1.00 0.32 H new ATOM 0 HB3 SER A 103 -8.727 9.664 1.378 1.00 0.32 H new ATOM 0 HG SER A 103 -6.747 10.555 -0.063 1.00 0.62 H new ATOM 1248 N VAL A 104 -10.314 9.025 -1.989 1.00 0.30 N ATOM 1249 CA VAL A 104 -10.768 9.173 -3.382 1.00 0.29 C ATOM 1250 C VAL A 104 -11.093 10.623 -3.774 1.00 0.34 C ATOM 1251 O VAL A 104 -11.936 11.265 -3.141 1.00 0.52 O ATOM 1252 CB VAL A 104 -11.933 8.212 -3.684 1.00 0.27 C ATOM 1253 CG1 VAL A 104 -13.186 8.397 -2.832 1.00 0.31 C ATOM 1254 CG2 VAL A 104 -12.317 8.256 -5.161 1.00 0.25 C ATOM 0 H VAL A 104 -10.854 9.571 -1.318 1.00 0.30 H new ATOM 0 HA VAL A 104 -9.925 8.893 -4.014 1.00 0.29 H new ATOM 0 HB VAL A 104 -11.534 7.234 -3.415 1.00 0.27 H new ATOM 0 HG11 VAL A 104 -13.940 7.668 -3.131 1.00 0.31 H new ATOM 0 HG12 VAL A 104 -12.936 8.251 -1.781 1.00 0.31 H new ATOM 0 HG13 VAL A 104 -13.578 9.404 -2.975 1.00 0.31 H new ATOM 0 HG21 VAL A 104 -13.142 7.567 -5.343 1.00 0.25 H new ATOM 0 HG22 VAL A 104 -12.623 9.268 -5.427 1.00 0.25 H new ATOM 0 HG23 VAL A 104 -11.460 7.965 -5.769 1.00 0.25 H new ATOM 1264 N PRO A 105 -10.485 11.137 -4.861 1.00 0.33 N ATOM 1265 CA PRO A 105 -10.845 12.415 -5.442 1.00 0.47 C ATOM 1266 C PRO A 105 -12.123 12.290 -6.282 1.00 0.64 C ATOM 1267 O PRO A 105 -12.272 11.368 -7.098 1.00 0.77 O ATOM 1268 CB PRO A 105 -9.637 12.831 -6.273 1.00 0.51 C ATOM 1269 CG PRO A 105 -9.067 11.501 -6.757 1.00 0.47 C ATOM 1270 CD PRO A 105 -9.431 10.526 -5.652 1.00 0.39 C ATOM 0 HA PRO A 105 -11.072 13.168 -4.687 1.00 0.47 H new ATOM 0 HB2 PRO A 105 -9.924 13.472 -7.106 1.00 0.51 H new ATOM 0 HB3 PRO A 105 -8.912 13.386 -5.678 1.00 0.51 H new ATOM 0 HG2 PRO A 105 -9.501 11.204 -7.712 1.00 0.47 H new ATOM 0 HG3 PRO A 105 -7.988 11.557 -6.901 1.00 0.47 H new ATOM 0 HD2 PRO A 105 -9.767 9.578 -6.072 1.00 0.39 H new ATOM 0 HD3 PRO A 105 -8.562 10.309 -5.031 1.00 0.39 H new