USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=29 USER MOD reduce.3.24.130724 removed 442 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 31 HIS : no HD1:sc= -4.31! C(o=-5.8!,f=-9.6!) USER MOD Set 1.2: A 38 SER OG : rot -162:sc= -1.54 USER MOD Set 2.1: A 32 CYS SG : rot 139:sc= -0.624! USER MOD Set 2.2: A 35 CYS SG : rot 52:sc= -0.0945 USER MOD Set 2.3: A 48 HIS : no HE2:sc= 0.0178 X(o=-3.2,f=-3.3) USER MOD Set 2.4: A 54 HIS : no HE2:sc= -2.51 K(o=-3.2,f=-8.3!) USER MOD Set 3.1: A 4 CYS SG : rot 150:sc= 0.623 USER MOD Set 3.2: A 7 CYS SG : rot 124:sc= 0.278 USER MOD Set 3.3: A 20 HIS : no HE2:sc= -2.75! X(o=-1.8!,f=-2) USER MOD Set 3.4: A 24 HIS : no HE2:sc= 0.0552 K(o=-1.8,f=-3.8) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 161:sc= -0.108 (180deg=-0.976) USER MOD Single : A 13 LYS NZ :NH3+ 163:sc=-0.000242 (180deg=-0.0847) USER MOD Single : A 15 SER OG : rot 180:sc= -0.872! USER MOD Single : A 16 MET CE :methyl 154:sc= -0.104 (180deg=-0.809) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 135:sc= -0.0714 (180deg=-1.03) USER MOD Single : A 23 THR OG1 : rot 62:sc= 0.423 USER MOD Single : A 25 THR OG1 : rot -105:sc= 0.296 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.545 X(o=-0.54,f=-0.23) USER MOD Single : A 40 LYS NZ :NH3+ -150:sc= -0.222 (180deg=-1.12) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -152:sc= -0.0721 (180deg=-0.518) USER MOD Single : A 44 ASN :FLIP amide:sc= -0.0589 F(o=-2.2!,f=-0.059) USER MOD Single : A 46 THR OG1 : rot 82:sc= 0.573 USER MOD Single : A 47 LYS NZ :NH3+ 161:sc=-0.00123 (180deg=-0.481) USER MOD Single : A 49 MET CE :methyl -168:sc= -0.022 (180deg=-0.301) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot -92:sc= 0.68 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -11.331 -2.272 -9.740 1.00 0.00 N ATOM 26 CA TYR A 2 -12.407 -1.724 -8.872 1.00 0.00 C ATOM 27 C TYR A 2 -13.716 -2.477 -9.078 1.00 0.00 C ATOM 28 O TYR A 2 -14.733 -1.881 -9.389 1.00 0.00 O ATOM 29 CB TYR A 2 -12.636 -0.258 -9.248 1.00 0.00 C ATOM 30 CG TYR A 2 -11.321 0.517 -9.145 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.807 0.866 -7.913 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.641 0.893 -10.285 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.632 1.585 -7.823 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.466 1.611 -10.195 1.00 0.00 C ATOM 35 CZ TYR A 2 -8.953 1.963 -8.964 1.00 0.00 C ATOM 36 OH TYR A 2 -7.780 2.684 -8.874 1.00 0.00 O ATOM 0 HA TYR A 2 -12.100 -1.827 -7.831 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -13.029 -0.191 -10.262 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.382 0.184 -8.587 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.328 0.575 -7.013 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -11.031 0.623 -11.255 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.241 1.854 -6.853 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.944 1.900 -11.095 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.436 2.863 -9.774 1.00 0.00 H new ATOM 46 N ILE A 3 -13.662 -3.770 -8.899 1.00 0.00 N ATOM 47 CA ILE A 3 -14.887 -4.598 -9.075 1.00 0.00 C ATOM 48 C ILE A 3 -15.227 -5.321 -7.781 1.00 0.00 C ATOM 49 O ILE A 3 -14.622 -6.326 -7.459 1.00 0.00 O ATOM 50 CB ILE A 3 -14.605 -5.636 -10.162 1.00 0.00 C ATOM 51 CG1 ILE A 3 -13.949 -4.961 -11.361 1.00 0.00 C ATOM 52 CG2 ILE A 3 -15.941 -6.249 -10.611 1.00 0.00 C ATOM 53 CD1 ILE A 3 -13.803 -5.979 -12.496 1.00 0.00 C ATOM 0 H ILE A 3 -12.822 -4.287 -8.639 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.725 -3.958 -9.351 1.00 0.00 H new ATOM 0 HB ILE A 3 -13.941 -6.406 -9.770 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.551 -4.115 -11.691 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -12.972 -4.567 -11.082 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -15.758 -6.992 -11.387 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.427 -6.725 -9.760 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.587 -5.465 -11.005 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.334 -5.501 -13.356 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -13.183 -6.811 -12.161 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -14.787 -6.351 -12.780 1.00 0.00 H new ATOM 65 N CYS A 4 -16.192 -4.812 -7.051 1.00 0.00 N ATOM 66 CA CYS A 4 -16.546 -5.494 -5.782 1.00 0.00 C ATOM 67 C CYS A 4 -16.806 -6.971 -6.024 1.00 0.00 C ATOM 68 O CYS A 4 -17.763 -7.343 -6.674 1.00 0.00 O ATOM 69 CB CYS A 4 -17.809 -4.870 -5.171 1.00 0.00 C ATOM 70 SG CYS A 4 -18.567 -5.787 -3.809 1.00 0.00 S ATOM 0 H CYS A 4 -16.732 -3.977 -7.277 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.707 -5.376 -5.096 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.561 -3.870 -4.816 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.551 -4.753 -5.961 1.00 0.00 H new ATOM 0 HG CYS A 4 -19.155 -4.956 -3.001 1.00 0.00 H new ATOM 75 N GLU A 5 -15.947 -7.785 -5.491 1.00 0.00 N ATOM 76 CA GLU A 5 -16.108 -9.246 -5.668 1.00 0.00 C ATOM 77 C GLU A 5 -17.429 -9.742 -5.086 1.00 0.00 C ATOM 78 O GLU A 5 -17.864 -10.835 -5.385 1.00 0.00 O ATOM 79 CB GLU A 5 -14.957 -9.952 -4.936 1.00 0.00 C ATOM 80 CG GLU A 5 -13.645 -9.655 -5.662 1.00 0.00 C ATOM 81 CD GLU A 5 -12.507 -10.416 -4.981 1.00 0.00 C ATOM 82 OE1 GLU A 5 -12.746 -11.566 -4.649 1.00 0.00 O ATOM 83 OE2 GLU A 5 -11.461 -9.805 -4.830 1.00 0.00 O ATOM 0 H GLU A 5 -15.138 -7.500 -4.939 1.00 0.00 H new ATOM 0 HA GLU A 5 -16.100 -9.467 -6.735 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -14.901 -9.608 -3.903 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.134 -11.027 -4.905 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.720 -9.950 -6.709 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.442 -8.584 -5.647 1.00 0.00 H new ATOM 90 N GLU A 6 -18.046 -8.935 -4.265 1.00 0.00 N ATOM 91 CA GLU A 6 -19.326 -9.356 -3.670 1.00 0.00 C ATOM 92 C GLU A 6 -20.502 -8.994 -4.574 1.00 0.00 C ATOM 93 O GLU A 6 -21.157 -9.861 -5.119 1.00 0.00 O ATOM 94 CB GLU A 6 -19.484 -8.644 -2.322 1.00 0.00 C ATOM 95 CG GLU A 6 -20.366 -9.496 -1.410 1.00 0.00 C ATOM 96 CD GLU A 6 -19.557 -10.690 -0.902 1.00 0.00 C ATOM 97 OE1 GLU A 6 -18.869 -10.498 0.087 1.00 0.00 O ATOM 98 OE2 GLU A 6 -19.670 -11.729 -1.533 1.00 0.00 O ATOM 0 H GLU A 6 -17.714 -8.011 -3.988 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.321 -10.438 -3.542 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.508 -8.487 -1.862 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -19.931 -7.660 -2.466 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -20.724 -8.900 -0.570 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -21.245 -9.842 -1.954 1.00 0.00 H new ATOM 105 N CYS A 7 -20.749 -7.722 -4.719 1.00 0.00 N ATOM 106 CA CYS A 7 -21.878 -7.301 -5.583 1.00 0.00 C ATOM 107 C CYS A 7 -21.473 -7.364 -7.045 1.00 0.00 C ATOM 108 O CYS A 7 -22.171 -7.930 -7.863 1.00 0.00 O ATOM 109 CB CYS A 7 -22.244 -5.847 -5.255 1.00 0.00 C ATOM 110 SG CYS A 7 -22.326 -5.374 -3.528 1.00 0.00 S ATOM 0 H CYS A 7 -20.223 -6.966 -4.281 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.723 -7.966 -5.405 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.517 -5.200 -5.745 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.213 -5.636 -5.706 1.00 0.00 H new ATOM 0 HG CYS A 7 -21.522 -4.375 -3.313 1.00 0.00 H new ATOM 115 N GLY A 8 -20.342 -6.775 -7.341 1.00 0.00 N ATOM 116 CA GLY A 8 -19.847 -6.773 -8.746 1.00 0.00 C ATOM 117 C GLY A 8 -19.906 -5.358 -9.321 1.00 0.00 C ATOM 118 O GLY A 8 -19.859 -5.172 -10.520 1.00 0.00 O ATOM 0 H GLY A 8 -19.742 -6.296 -6.669 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -18.823 -7.145 -8.780 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.451 -7.447 -9.354 1.00 0.00 H new ATOM 122 N ILE A 9 -20.007 -4.384 -8.451 1.00 0.00 N ATOM 123 CA ILE A 9 -20.069 -2.990 -8.937 1.00 0.00 C ATOM 124 C ILE A 9 -18.798 -2.625 -9.697 1.00 0.00 C ATOM 125 O ILE A 9 -17.702 -2.781 -9.194 1.00 0.00 O ATOM 126 CB ILE A 9 -20.243 -2.046 -7.735 1.00 0.00 C ATOM 127 CG1 ILE A 9 -20.806 -0.715 -8.214 1.00 0.00 C ATOM 128 CG2 ILE A 9 -18.876 -1.783 -7.075 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.333 -0.764 -8.148 1.00 0.00 C ATOM 0 H ILE A 9 -20.048 -4.501 -7.439 1.00 0.00 H new ATOM 0 HA ILE A 9 -20.915 -2.890 -9.617 1.00 0.00 H new ATOM 0 HB ILE A 9 -20.921 -2.509 -7.018 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.429 0.098 -7.593 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.480 -0.514 -9.235 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.005 -1.114 -6.224 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.450 -2.726 -6.733 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.205 -1.323 -7.800 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -22.743 0.187 -8.490 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.699 -1.568 -8.787 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.647 -0.946 -7.120 1.00 0.00 H new ATOM 141 N ARG A 10 -18.973 -2.152 -10.904 1.00 0.00 N ATOM 142 CA ARG A 10 -17.797 -1.768 -11.725 1.00 0.00 C ATOM 143 C ARG A 10 -17.602 -0.255 -11.725 1.00 0.00 C ATOM 144 O ARG A 10 -18.154 0.438 -12.557 1.00 0.00 O ATOM 145 CB ARG A 10 -18.059 -2.226 -13.166 1.00 0.00 C ATOM 146 CG ARG A 10 -16.819 -1.952 -14.024 1.00 0.00 C ATOM 147 CD ARG A 10 -16.776 -2.956 -15.178 1.00 0.00 C ATOM 148 NE ARG A 10 -18.033 -2.840 -15.971 1.00 0.00 N ATOM 149 CZ ARG A 10 -18.060 -2.067 -17.021 1.00 0.00 C ATOM 150 NH1 ARG A 10 -17.165 -2.240 -17.956 1.00 0.00 N ATOM 151 NH2 ARG A 10 -18.981 -1.146 -17.104 1.00 0.00 N ATOM 0 H ARG A 10 -19.879 -2.017 -11.352 1.00 0.00 H new ATOM 0 HA ARG A 10 -16.902 -2.234 -11.311 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.298 -3.289 -13.183 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -18.921 -1.699 -13.575 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -16.848 -0.934 -14.412 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.917 -2.036 -13.418 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -15.911 -2.763 -15.813 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.667 -3.969 -14.791 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.865 -3.361 -15.695 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -16.460 -2.971 -17.858 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -17.171 -1.645 -18.784 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -19.665 -1.040 -16.355 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -19.017 -0.533 -17.918 1.00 0.00 H new ATOM 178 N LYS A 12 -15.348 2.753 -12.488 1.00 0.00 N ATOM 179 CA LYS A 12 -14.119 3.151 -13.201 1.00 0.00 C ATOM 180 C LYS A 12 -13.317 4.175 -12.401 1.00 0.00 C ATOM 181 O LYS A 12 -12.388 4.770 -12.914 1.00 0.00 O ATOM 182 CB LYS A 12 -14.528 3.772 -14.542 1.00 0.00 C ATOM 183 CG LYS A 12 -15.492 2.821 -15.256 1.00 0.00 C ATOM 184 CD LYS A 12 -15.779 3.356 -16.659 1.00 0.00 C ATOM 185 CE LYS A 12 -16.599 2.319 -17.433 1.00 0.00 C ATOM 186 NZ LYS A 12 -17.722 1.812 -16.595 1.00 0.00 N ATOM 0 HA LYS A 12 -13.492 2.271 -13.346 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -15.004 4.739 -14.380 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -13.647 3.949 -15.159 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -15.059 1.823 -15.316 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -16.420 2.732 -14.691 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -16.325 4.298 -16.598 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.845 3.562 -17.181 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -16.992 2.765 -18.347 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.958 1.490 -17.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -18.441 1.374 -17.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -17.362 1.105 -15.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -18.148 2.603 -16.071 1.00 0.00 H new ATOM 200 N LYS A 13 -13.692 4.369 -11.159 1.00 0.00 N ATOM 201 CA LYS A 13 -12.956 5.353 -10.319 1.00 0.00 C ATOM 202 C LYS A 13 -12.870 4.877 -8.838 1.00 0.00 C ATOM 203 O LYS A 13 -13.835 4.357 -8.313 1.00 0.00 O ATOM 204 CB LYS A 13 -13.741 6.673 -10.364 1.00 0.00 C ATOM 205 CG LYS A 13 -13.395 7.416 -11.658 1.00 0.00 C ATOM 206 CD LYS A 13 -14.158 8.741 -11.697 1.00 0.00 C ATOM 207 CE LYS A 13 -14.367 9.157 -13.155 1.00 0.00 C ATOM 208 NZ LYS A 13 -15.472 8.369 -13.769 1.00 0.00 N ATOM 0 H LYS A 13 -14.468 3.892 -10.699 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.941 5.468 -10.700 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.812 6.476 -10.318 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.493 7.288 -9.499 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.322 7.599 -11.710 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.657 6.806 -12.523 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -15.120 8.636 -11.195 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.602 9.511 -11.163 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -14.599 10.221 -13.206 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -13.447 9.004 -13.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -15.795 8.842 -14.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -15.130 7.414 -14.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -16.264 8.300 -13.098 1.00 0.00 H new ATOM 222 N PRO A 14 -11.709 5.059 -8.180 1.00 0.00 N ATOM 223 CA PRO A 14 -11.551 4.635 -6.778 1.00 0.00 C ATOM 224 C PRO A 14 -12.499 5.386 -5.847 1.00 0.00 C ATOM 225 O PRO A 14 -13.127 4.795 -5.009 1.00 0.00 O ATOM 226 CB PRO A 14 -10.097 4.995 -6.413 1.00 0.00 C ATOM 227 CG PRO A 14 -9.478 5.740 -7.626 1.00 0.00 C ATOM 228 CD PRO A 14 -10.496 5.670 -8.774 1.00 0.00 C ATOM 0 HA PRO A 14 -11.776 3.574 -6.668 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.070 5.624 -5.523 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.526 4.095 -6.184 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.259 6.776 -7.369 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.535 5.279 -7.920 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.709 6.662 -9.172 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.117 5.069 -9.601 1.00 0.00 H new ATOM 236 N SER A 15 -12.579 6.675 -6.003 1.00 0.00 N ATOM 237 CA SER A 15 -13.487 7.450 -5.118 1.00 0.00 C ATOM 238 C SER A 15 -14.839 6.749 -4.976 1.00 0.00 C ATOM 239 O SER A 15 -15.353 6.596 -3.882 1.00 0.00 O ATOM 240 CB SER A 15 -13.709 8.836 -5.741 1.00 0.00 C ATOM 241 OG SER A 15 -14.722 8.623 -6.711 1.00 0.00 O ATOM 0 H SER A 15 -12.063 7.219 -6.694 1.00 0.00 H new ATOM 0 HA SER A 15 -13.033 7.534 -4.131 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.021 9.564 -4.992 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.796 9.219 -6.196 1.00 0.00 H new ATOM 0 HG SER A 15 -14.928 9.469 -7.160 1.00 0.00 H new ATOM 247 N MET A 16 -15.383 6.319 -6.084 1.00 0.00 N ATOM 248 CA MET A 16 -16.696 5.628 -6.032 1.00 0.00 C ATOM 249 C MET A 16 -16.563 4.253 -5.381 1.00 0.00 C ATOM 250 O MET A 16 -17.270 3.945 -4.443 1.00 0.00 O ATOM 251 CB MET A 16 -17.212 5.455 -7.469 1.00 0.00 C ATOM 252 CG MET A 16 -17.531 6.827 -8.079 1.00 0.00 C ATOM 253 SD MET A 16 -18.710 6.867 -9.452 1.00 0.00 S ATOM 254 CE MET A 16 -20.159 6.295 -8.529 1.00 0.00 C ATOM 0 H MET A 16 -14.976 6.417 -7.014 1.00 0.00 H new ATOM 0 HA MET A 16 -17.389 6.225 -5.439 1.00 0.00 H new ATOM 0 HB2 MET A 16 -16.464 4.944 -8.074 1.00 0.00 H new ATOM 0 HB3 MET A 16 -18.105 4.830 -7.471 1.00 0.00 H new ATOM 0 HG2 MET A 16 -17.914 7.469 -7.286 1.00 0.00 H new ATOM 0 HG3 MET A 16 -16.596 7.269 -8.423 1.00 0.00 H new ATOM 0 HE1 MET A 16 -21.065 6.665 -9.009 1.00 0.00 H new ATOM 0 HE2 MET A 16 -20.174 5.205 -8.515 1.00 0.00 H new ATOM 0 HE3 MET A 16 -20.111 6.670 -7.507 1.00 0.00 H new ATOM 264 N LEU A 17 -15.662 3.443 -5.884 1.00 0.00 N ATOM 265 CA LEU A 17 -15.500 2.098 -5.280 1.00 0.00 C ATOM 266 C LEU A 17 -15.183 2.272 -3.805 1.00 0.00 C ATOM 267 O LEU A 17 -15.867 1.752 -2.952 1.00 0.00 O ATOM 268 CB LEU A 17 -14.324 1.380 -5.991 1.00 0.00 C ATOM 269 CG LEU A 17 -14.319 -0.169 -5.727 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.451 -0.478 -4.236 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.469 -0.866 -6.477 1.00 0.00 C ATOM 0 H LEU A 17 -15.047 3.655 -6.670 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.409 1.507 -5.392 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.386 1.563 -7.064 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.381 1.807 -5.649 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.364 -0.547 -6.093 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.444 -1.558 -4.086 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.616 -0.032 -3.697 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.387 -0.065 -3.860 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.439 -1.937 -6.275 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.422 -0.459 -6.140 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.361 -0.696 -7.548 1.00 0.00 H new ATOM 283 N LYS A 18 -14.144 3.019 -3.544 1.00 0.00 N ATOM 284 CA LYS A 18 -13.736 3.263 -2.136 1.00 0.00 C ATOM 285 C LYS A 18 -14.960 3.378 -1.234 1.00 0.00 C ATOM 286 O LYS A 18 -15.064 2.712 -0.227 1.00 0.00 O ATOM 287 CB LYS A 18 -12.966 4.594 -2.071 1.00 0.00 C ATOM 288 CG LYS A 18 -11.511 4.365 -2.494 1.00 0.00 C ATOM 289 CD LYS A 18 -10.735 5.687 -2.389 1.00 0.00 C ATOM 290 CE LYS A 18 -9.305 5.403 -1.916 1.00 0.00 C ATOM 291 NZ LYS A 18 -9.263 5.279 -0.431 1.00 0.00 N ATOM 0 H LYS A 18 -13.561 3.470 -4.249 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.117 2.431 -1.800 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -13.434 5.329 -2.725 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.002 4.998 -1.059 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.051 3.609 -1.858 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.473 3.988 -3.516 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.717 6.188 -3.357 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.234 6.359 -1.691 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.939 4.484 -2.374 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.642 6.206 -2.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.287 5.087 -0.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.592 6.166 0.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.880 4.498 -0.130 1.00 0.00 H new ATOM 305 N LYS A 19 -15.870 4.226 -1.618 1.00 0.00 N ATOM 306 CA LYS A 19 -17.083 4.391 -0.800 1.00 0.00 C ATOM 307 C LYS A 19 -17.926 3.117 -0.835 1.00 0.00 C ATOM 308 O LYS A 19 -18.473 2.698 0.169 1.00 0.00 O ATOM 309 CB LYS A 19 -17.909 5.546 -1.387 1.00 0.00 C ATOM 310 CG LYS A 19 -17.190 6.868 -1.118 1.00 0.00 C ATOM 311 CD LYS A 19 -18.101 8.028 -1.526 1.00 0.00 C ATOM 312 CE LYS A 19 -17.306 9.334 -1.481 1.00 0.00 C ATOM 313 NZ LYS A 19 -16.142 9.269 -2.409 1.00 0.00 N ATOM 0 H LYS A 19 -15.821 4.804 -2.457 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.798 4.599 0.231 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -18.044 5.404 -2.459 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.903 5.562 -0.940 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.931 6.947 -0.062 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.256 6.909 -1.679 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -18.493 7.862 -2.529 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -18.957 8.087 -0.854 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.951 10.169 -1.755 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.958 9.520 -0.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.081 10.154 -2.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -15.268 9.139 -1.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -16.263 8.469 -3.062 1.00 0.00 H new ATOM 327 N HIS A 20 -17.989 2.508 -1.989 1.00 0.00 N ATOM 328 CA HIS A 20 -18.786 1.267 -2.113 1.00 0.00 C ATOM 329 C HIS A 20 -18.270 0.186 -1.182 1.00 0.00 C ATOM 330 O HIS A 20 -19.021 -0.385 -0.420 1.00 0.00 O ATOM 331 CB HIS A 20 -18.675 0.749 -3.550 1.00 0.00 C ATOM 332 CG HIS A 20 -19.450 -0.545 -3.663 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.541 -0.708 -4.302 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.160 -1.769 -3.107 1.00 0.00 C ATOM 335 CE1 HIS A 20 -20.956 -1.912 -4.189 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.130 -2.614 -3.450 1.00 0.00 N ATOM 0 H HIS A 20 -17.524 2.818 -2.842 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.819 1.498 -1.852 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.069 1.487 -4.249 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.630 0.587 -3.813 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.018 0.022 -4.831 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.298 -2.003 -2.500 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -21.859 -2.297 -4.639 1.00 0.00 H new ATOM 344 N ILE A 21 -16.994 -0.090 -1.253 1.00 0.00 N ATOM 345 CA ILE A 21 -16.454 -1.144 -0.361 1.00 0.00 C ATOM 346 C ILE A 21 -16.779 -0.808 1.094 1.00 0.00 C ATOM 347 O ILE A 21 -16.978 -1.688 1.910 1.00 0.00 O ATOM 348 CB ILE A 21 -14.920 -1.257 -0.558 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.472 -2.701 -0.319 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.189 -0.375 0.470 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.022 -3.611 -1.423 1.00 0.00 C ATOM 0 H ILE A 21 -16.321 0.359 -1.875 1.00 0.00 H new ATOM 0 HA ILE A 21 -16.914 -2.100 -0.610 1.00 0.00 H new ATOM 0 HB ILE A 21 -14.683 -0.939 -1.573 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.383 -2.754 -0.301 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -14.824 -3.043 0.654 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.112 -0.461 0.323 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.491 0.664 0.338 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.445 -0.702 1.478 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -14.698 -4.636 -1.244 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.111 -3.569 -1.420 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.648 -3.276 -2.391 1.00 0.00 H new ATOM 363 N ARG A 22 -16.848 0.468 1.391 1.00 0.00 N ATOM 364 CA ARG A 22 -17.161 0.874 2.783 1.00 0.00 C ATOM 365 C ARG A 22 -18.645 0.723 3.048 1.00 0.00 C ATOM 366 O ARG A 22 -19.078 0.740 4.175 1.00 0.00 O ATOM 367 CB ARG A 22 -16.764 2.346 2.964 1.00 0.00 C ATOM 368 CG ARG A 22 -15.255 2.426 3.211 1.00 0.00 C ATOM 369 CD ARG A 22 -14.856 3.886 3.439 1.00 0.00 C ATOM 370 NE ARG A 22 -13.428 3.934 3.866 1.00 0.00 N ATOM 371 CZ ARG A 22 -12.773 5.061 3.790 1.00 0.00 C ATOM 372 NH1 ARG A 22 -13.158 6.063 4.532 1.00 0.00 N ATOM 373 NH2 ARG A 22 -11.754 5.146 2.981 1.00 0.00 N ATOM 0 H ARG A 22 -16.702 1.233 0.732 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.611 0.242 3.480 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.032 2.920 2.077 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.307 2.782 3.802 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.984 1.823 4.078 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.713 2.018 2.358 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.996 4.462 2.525 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.493 4.337 4.200 1.00 0.00 H new ATOM 0 HE ARG A 22 -12.967 3.094 4.214 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -13.957 5.957 5.157 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.660 6.952 4.487 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.480 4.340 2.420 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.231 6.019 2.909 1.00 0.00 H new ATOM 387 N THR A 23 -19.404 0.585 2.003 1.00 0.00 N ATOM 388 CA THR A 23 -20.862 0.430 2.196 1.00 0.00 C ATOM 389 C THR A 23 -21.179 -0.961 2.732 1.00 0.00 C ATOM 390 O THR A 23 -22.296 -1.245 3.110 1.00 0.00 O ATOM 391 CB THR A 23 -21.560 0.612 0.842 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.141 1.877 0.372 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.083 0.745 1.013 1.00 0.00 C ATOM 0 H THR A 23 -19.081 0.573 1.036 1.00 0.00 H new ATOM 0 HA THR A 23 -21.211 1.175 2.911 1.00 0.00 H new ATOM 0 HB THR A 23 -21.326 -0.233 0.195 1.00 0.00 H new ATOM 0 HG1 THR A 23 -20.169 1.873 0.245 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.549 0.873 0.036 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.476 -0.154 1.488 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.305 1.611 1.637 1.00 0.00 H new ATOM 401 N HIS A 24 -20.184 -1.812 2.754 1.00 0.00 N ATOM 402 CA HIS A 24 -20.420 -3.185 3.264 1.00 0.00 C ATOM 403 C HIS A 24 -20.186 -3.241 4.767 1.00 0.00 C ATOM 404 O HIS A 24 -20.137 -4.306 5.352 1.00 0.00 O ATOM 405 CB HIS A 24 -19.436 -4.141 2.572 1.00 0.00 C ATOM 406 CG HIS A 24 -19.984 -4.530 1.196 1.00 0.00 C ATOM 407 ND1 HIS A 24 -20.944 -5.356 0.979 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.586 -4.104 -0.060 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.166 -5.474 -0.278 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.349 -4.719 -0.960 1.00 0.00 N ATOM 0 H HIS A 24 -19.233 -1.614 2.444 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.450 -3.473 3.055 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.462 -3.663 2.466 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.289 -5.032 3.182 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.459 -5.850 1.707 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.797 -3.398 -0.272 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -21.924 -6.110 -0.712 1.00 0.00 H new ATOM 418 N THR A 25 -20.048 -2.085 5.365 1.00 0.00 N ATOM 419 CA THR A 25 -19.816 -2.031 6.823 1.00 0.00 C ATOM 420 C THR A 25 -21.110 -1.672 7.537 1.00 0.00 C ATOM 421 O THR A 25 -21.983 -2.500 7.707 1.00 0.00 O ATOM 422 CB THR A 25 -18.780 -0.933 7.082 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.263 0.198 6.406 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.451 -1.263 6.390 1.00 0.00 C ATOM 0 H THR A 25 -20.087 -1.179 4.898 1.00 0.00 H new ATOM 0 HA THR A 25 -19.467 -2.996 7.190 1.00 0.00 H new ATOM 0 HB THR A 25 -18.630 -0.810 8.155 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.741 0.338 5.589 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.731 -0.469 6.588 1.00 0.00 H new ATOM 0 HG22 THR A 25 -17.065 -2.207 6.774 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.612 -1.347 5.315 1.00 0.00 H new ATOM 432 N ASP A 26 -21.208 -0.440 7.934 1.00 0.00 N ATOM 433 CA ASP A 26 -22.427 0.018 8.639 1.00 0.00 C ATOM 434 C ASP A 26 -22.519 1.525 8.550 1.00 0.00 C ATOM 435 O ASP A 26 -23.058 2.180 9.420 1.00 0.00 O ATOM 436 CB ASP A 26 -22.339 -0.397 10.115 1.00 0.00 C ATOM 437 CG ASP A 26 -22.392 -1.922 10.220 1.00 0.00 C ATOM 438 OD1 ASP A 26 -21.338 -2.513 10.057 1.00 0.00 O ATOM 439 OD2 ASP A 26 -23.485 -2.410 10.456 1.00 0.00 O ATOM 0 H ASP A 26 -20.491 0.273 7.799 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.309 -0.430 8.181 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -21.414 -0.024 10.554 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -23.161 0.046 10.678 1.00 0.00 H new ATOM 444 N VAL A 27 -21.983 2.039 7.483 1.00 0.00 N ATOM 445 CA VAL A 27 -22.002 3.505 7.271 1.00 0.00 C ATOM 446 C VAL A 27 -23.120 3.912 6.303 1.00 0.00 C ATOM 447 O VAL A 27 -22.907 4.671 5.379 1.00 0.00 O ATOM 448 CB VAL A 27 -20.635 3.902 6.691 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.370 3.114 5.401 1.00 0.00 C ATOM 450 CG2 VAL A 27 -20.618 5.404 6.394 1.00 0.00 C ATOM 0 H VAL A 27 -21.530 1.501 6.744 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.191 4.014 8.216 1.00 0.00 H new ATOM 0 HB VAL A 27 -19.856 3.671 7.417 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -19.400 3.399 4.993 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.372 2.046 5.620 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.149 3.337 4.672 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -19.648 5.683 5.983 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -21.400 5.641 5.672 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -20.795 5.959 7.315 1.00 0.00 H new ATOM 460 N ARG A 28 -24.292 3.389 6.551 1.00 0.00 N ATOM 461 CA ARG A 28 -25.463 3.706 5.686 1.00 0.00 C ATOM 462 C ARG A 28 -26.550 4.471 6.485 1.00 0.00 C ATOM 463 O ARG A 28 -27.451 3.860 7.023 1.00 0.00 O ATOM 464 CB ARG A 28 -26.064 2.368 5.246 1.00 0.00 C ATOM 465 CG ARG A 28 -25.183 1.737 4.165 1.00 0.00 C ATOM 466 CD ARG A 28 -25.705 0.334 3.838 1.00 0.00 C ATOM 467 NE ARG A 28 -24.597 -0.463 3.252 1.00 0.00 N ATOM 468 CZ ARG A 28 -24.859 -1.602 2.678 1.00 0.00 C ATOM 469 NH1 ARG A 28 -25.526 -1.604 1.556 1.00 0.00 N ATOM 470 NH2 ARG A 28 -24.446 -2.702 3.244 1.00 0.00 N ATOM 0 H ARG A 28 -24.488 2.751 7.322 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.143 4.323 4.846 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.145 1.696 6.101 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.073 2.520 4.863 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -25.188 2.357 3.269 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.150 1.682 4.509 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -26.081 -0.149 4.740 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.538 0.395 3.138 1.00 0.00 H new ATOM 0 HE ARG A 28 -23.637 -0.120 3.299 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -25.833 -0.723 1.143 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -25.741 -2.487 1.092 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -23.927 -2.661 4.121 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -24.642 -3.604 2.809 1.00 0.00 H new ATOM 484 N PRO A 29 -26.453 5.798 6.549 1.00 0.00 N ATOM 485 CA PRO A 29 -27.442 6.599 7.288 1.00 0.00 C ATOM 486 C PRO A 29 -28.853 6.469 6.705 1.00 0.00 C ATOM 487 O PRO A 29 -29.828 6.706 7.392 1.00 0.00 O ATOM 488 CB PRO A 29 -26.955 8.057 7.150 1.00 0.00 C ATOM 489 CG PRO A 29 -25.614 8.028 6.362 1.00 0.00 C ATOM 490 CD PRO A 29 -25.374 6.576 5.917 1.00 0.00 C ATOM 0 HA PRO A 29 -27.513 6.263 8.323 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -27.695 8.661 6.625 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -26.813 8.509 8.132 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -25.662 8.691 5.498 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -24.793 8.378 6.988 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -25.407 6.486 4.831 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.394 6.223 6.237 1.00 0.00 H new ATOM 498 N TYR A 30 -28.944 6.104 5.454 1.00 0.00 N ATOM 499 CA TYR A 30 -30.292 5.962 4.839 1.00 0.00 C ATOM 500 C TYR A 30 -30.909 4.609 5.201 1.00 0.00 C ATOM 501 O TYR A 30 -30.753 3.642 4.483 1.00 0.00 O ATOM 502 CB TYR A 30 -30.146 6.057 3.308 1.00 0.00 C ATOM 503 CG TYR A 30 -29.533 7.412 2.936 1.00 0.00 C ATOM 504 CD1 TYR A 30 -30.253 8.577 3.108 1.00 0.00 C ATOM 505 CD2 TYR A 30 -28.256 7.486 2.416 1.00 0.00 C ATOM 506 CE1 TYR A 30 -29.704 9.798 2.766 1.00 0.00 C ATOM 507 CE2 TYR A 30 -27.707 8.706 2.076 1.00 0.00 C ATOM 508 CZ TYR A 30 -28.427 9.870 2.247 1.00 0.00 C ATOM 509 OH TYR A 30 -27.879 11.089 1.900 1.00 0.00 O ATOM 0 H TYR A 30 -28.155 5.901 4.840 1.00 0.00 H new ATOM 0 HA TYR A 30 -30.942 6.753 5.213 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -29.515 5.247 2.941 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -31.120 5.943 2.831 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -31.253 8.534 3.513 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -27.682 6.582 2.274 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -30.278 10.702 2.906 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -26.706 8.749 1.673 1.00 0.00 H new ATOM 0 HH TYR A 30 -26.973 10.953 1.552 1.00 0.00 H new ATOM 519 N HIS A 31 -31.600 4.574 6.315 1.00 0.00 N ATOM 520 CA HIS A 31 -32.240 3.299 6.753 1.00 0.00 C ATOM 521 C HIS A 31 -33.738 3.293 6.451 1.00 0.00 C ATOM 522 O HIS A 31 -34.407 4.294 6.619 1.00 0.00 O ATOM 523 CB HIS A 31 -32.060 3.174 8.276 1.00 0.00 C ATOM 524 CG HIS A 31 -30.572 3.066 8.612 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.911 2.005 8.602 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.678 4.051 8.987 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.700 2.210 8.928 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.459 3.492 9.192 1.00 0.00 N ATOM 0 H HIS A 31 -31.747 5.370 6.935 1.00 0.00 H new ATOM 0 HA HIS A 31 -31.773 2.473 6.217 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.494 4.040 8.775 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.590 2.296 8.644 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -29.913 5.099 9.099 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.952 1.433 8.984 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.586 3.938 9.475 1.00 0.00 H new ATOM 536 N CYS A 32 -34.242 2.165 6.008 1.00 0.00 N ATOM 537 CA CYS A 32 -35.692 2.097 5.698 1.00 0.00 C ATOM 538 C CYS A 32 -36.504 2.310 6.969 1.00 0.00 C ATOM 539 O CYS A 32 -36.054 1.992 8.052 1.00 0.00 O ATOM 540 CB CYS A 32 -36.023 0.700 5.137 1.00 0.00 C ATOM 541 SG CYS A 32 -37.768 0.190 5.196 1.00 0.00 S ATOM 0 H CYS A 32 -33.716 1.305 5.852 1.00 0.00 H new ATOM 0 HA CYS A 32 -35.938 2.870 4.970 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -35.692 0.663 4.099 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.435 -0.035 5.686 1.00 0.00 H new ATOM 0 HG CYS A 32 -38.082 -0.412 4.087 1.00 0.00 H new ATOM 546 N THR A 33 -37.682 2.844 6.823 1.00 0.00 N ATOM 547 CA THR A 33 -38.518 3.075 8.025 1.00 0.00 C ATOM 548 C THR A 33 -39.297 1.814 8.396 1.00 0.00 C ATOM 549 O THR A 33 -40.257 1.870 9.138 1.00 0.00 O ATOM 550 CB THR A 33 -39.503 4.207 7.721 1.00 0.00 C ATOM 551 OG1 THR A 33 -38.783 5.122 6.917 1.00 0.00 O ATOM 552 CG2 THR A 33 -39.837 4.993 8.996 1.00 0.00 C ATOM 0 H THR A 33 -38.096 3.127 5.935 1.00 0.00 H new ATOM 0 HA THR A 33 -37.874 3.339 8.863 1.00 0.00 H new ATOM 0 HB THR A 33 -40.410 3.800 7.274 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.362 5.878 6.683 1.00 0.00 H new ATOM 0 HG21 THR A 33 -40.538 5.793 8.757 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.286 4.323 9.729 1.00 0.00 H new ATOM 0 HG23 THR A 33 -38.924 5.422 9.408 1.00 0.00 H new ATOM 560 N TYR A 34 -38.865 0.698 7.864 1.00 0.00 N ATOM 561 CA TYR A 34 -39.560 -0.583 8.168 1.00 0.00 C ATOM 562 C TYR A 34 -38.550 -1.721 8.307 1.00 0.00 C ATOM 563 O TYR A 34 -38.379 -2.283 9.370 1.00 0.00 O ATOM 564 CB TYR A 34 -40.514 -0.924 7.009 1.00 0.00 C ATOM 565 CG TYR A 34 -41.518 0.216 6.798 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.145 1.363 6.127 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.817 0.097 7.248 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.060 2.373 5.905 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.731 1.109 7.025 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.358 2.253 6.353 1.00 0.00 C ATOM 571 OH TYR A 34 -44.270 3.264 6.132 1.00 0.00 O ATOM 0 H TYR A 34 -38.065 0.622 7.236 1.00 0.00 H new ATOM 0 HA TYR A 34 -40.109 -0.469 9.103 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -39.943 -1.090 6.095 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.045 -1.851 7.226 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.130 1.471 5.773 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.121 -0.793 7.778 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -41.756 3.264 5.376 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.745 1.003 7.380 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.137 3.012 6.514 1.00 0.00 H new ATOM 581 N CYS A 35 -37.900 -2.037 7.218 1.00 0.00 N ATOM 582 CA CYS A 35 -36.893 -3.134 7.246 1.00 0.00 C ATOM 583 C CYS A 35 -35.680 -2.762 8.078 1.00 0.00 C ATOM 584 O CYS A 35 -35.677 -1.774 8.785 1.00 0.00 O ATOM 585 CB CYS A 35 -36.396 -3.379 5.813 1.00 0.00 C ATOM 586 SG CYS A 35 -37.620 -3.583 4.519 1.00 0.00 S ATOM 0 H CYS A 35 -38.024 -1.583 6.313 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.371 -4.014 7.677 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -35.753 -2.544 5.535 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.771 -4.272 5.825 1.00 0.00 H new ATOM 0 HG CYS A 35 -38.454 -2.586 4.549 1.00 0.00 H new ATOM 591 N ASN A 36 -34.669 -3.582 7.963 1.00 0.00 N ATOM 592 CA ASN A 36 -33.416 -3.343 8.713 1.00 0.00 C ATOM 593 C ASN A 36 -32.293 -3.068 7.726 1.00 0.00 C ATOM 594 O ASN A 36 -31.138 -2.976 8.092 1.00 0.00 O ATOM 595 CB ASN A 36 -33.078 -4.611 9.513 1.00 0.00 C ATOM 596 CG ASN A 36 -32.017 -4.280 10.564 1.00 0.00 C ATOM 597 OD1 ASN A 36 -31.024 -4.967 10.697 1.00 0.00 O ATOM 598 ND2 ASN A 36 -32.188 -3.236 11.327 1.00 0.00 N ATOM 0 H ASN A 36 -34.665 -4.414 7.373 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.534 -2.492 9.384 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.975 -5.000 9.995 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.713 -5.390 8.844 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -31.490 -2.999 12.032 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -33.020 -2.656 11.219 1.00 0.00 H new ATOM 605 N PHE A 37 -32.671 -2.944 6.479 1.00 0.00 N ATOM 606 CA PHE A 37 -31.672 -2.675 5.424 1.00 0.00 C ATOM 607 C PHE A 37 -31.396 -1.188 5.321 1.00 0.00 C ATOM 608 O PHE A 37 -32.179 -0.378 5.779 1.00 0.00 O ATOM 609 CB PHE A 37 -32.255 -3.163 4.093 1.00 0.00 C ATOM 610 CG PHE A 37 -31.129 -3.669 3.197 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.516 -4.884 3.453 1.00 0.00 C ATOM 612 CD2 PHE A 37 -30.714 -2.922 2.113 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.505 -5.341 2.632 1.00 0.00 C ATOM 614 CE2 PHE A 37 -29.704 -3.381 1.293 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.100 -4.589 1.552 1.00 0.00 C ATOM 0 H PHE A 37 -33.635 -3.019 6.154 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.740 -3.187 5.661 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -32.978 -3.959 4.271 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -32.790 -2.352 3.599 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.831 -5.477 4.299 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.183 -1.972 1.905 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.031 -6.290 2.837 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -29.387 -2.791 0.446 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.309 -4.947 0.909 1.00 0.00 H new ATOM 625 N SER A 38 -30.290 -0.848 4.724 1.00 0.00 N ATOM 626 CA SER A 38 -29.964 0.582 4.591 1.00 0.00 C ATOM 627 C SER A 38 -29.161 0.841 3.329 1.00 0.00 C ATOM 628 O SER A 38 -28.753 -0.081 2.650 1.00 0.00 O ATOM 629 CB SER A 38 -29.132 0.987 5.804 1.00 0.00 C ATOM 630 OG SER A 38 -29.180 2.406 5.803 1.00 0.00 O ATOM 0 H SER A 38 -29.609 -1.496 4.329 1.00 0.00 H new ATOM 0 HA SER A 38 -30.886 1.160 4.533 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.545 0.575 6.725 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.108 0.623 5.723 1.00 0.00 H new ATOM 0 HG SER A 38 -28.459 2.758 6.366 1.00 0.00 H new ATOM 636 N PHE A 39 -28.965 2.098 3.033 1.00 0.00 N ATOM 637 CA PHE A 39 -28.194 2.458 1.823 1.00 0.00 C ATOM 638 C PHE A 39 -27.201 3.579 2.117 1.00 0.00 C ATOM 639 O PHE A 39 -27.367 4.331 3.056 1.00 0.00 O ATOM 640 CB PHE A 39 -29.201 2.926 0.777 1.00 0.00 C ATOM 641 CG PHE A 39 -30.365 1.935 0.760 1.00 0.00 C ATOM 642 CD1 PHE A 39 -31.409 2.067 1.660 1.00 0.00 C ATOM 643 CD2 PHE A 39 -30.374 0.873 -0.126 1.00 0.00 C ATOM 644 CE1 PHE A 39 -32.441 1.151 1.674 1.00 0.00 C ATOM 645 CE2 PHE A 39 -31.410 -0.041 -0.111 1.00 0.00 C ATOM 646 CZ PHE A 39 -32.441 0.100 0.790 1.00 0.00 C ATOM 0 H PHE A 39 -29.308 2.887 3.581 1.00 0.00 H new ATOM 0 HA PHE A 39 -27.622 1.598 1.473 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -29.558 3.928 1.014 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -28.732 2.979 -0.206 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -31.416 2.893 2.356 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -29.566 0.757 -0.834 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.250 1.261 2.381 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -31.411 -0.867 -0.807 1.00 0.00 H new ATOM 0 HZ PHE A 39 -33.250 -0.616 0.802 1.00 0.00 H new ATOM 656 N LYS A 40 -26.182 3.661 1.313 1.00 0.00 N ATOM 657 CA LYS A 40 -25.163 4.716 1.519 1.00 0.00 C ATOM 658 C LYS A 40 -25.555 5.994 0.783 1.00 0.00 C ATOM 659 O LYS A 40 -25.041 7.057 1.075 1.00 0.00 O ATOM 660 CB LYS A 40 -23.834 4.176 0.956 1.00 0.00 C ATOM 661 CG LYS A 40 -22.753 5.269 0.932 1.00 0.00 C ATOM 662 CD LYS A 40 -22.525 5.787 2.349 1.00 0.00 C ATOM 663 CE LYS A 40 -21.141 6.437 2.425 1.00 0.00 C ATOM 664 NZ LYS A 40 -20.071 5.432 2.151 1.00 0.00 N ATOM 0 H LYS A 40 -26.012 3.041 0.521 1.00 0.00 H new ATOM 0 HA LYS A 40 -25.074 4.958 2.578 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -23.493 3.338 1.563 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -23.992 3.795 -0.053 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -21.824 4.869 0.525 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -23.061 6.086 0.279 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -23.296 6.511 2.614 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -22.596 4.968 3.065 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -21.076 7.251 1.703 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -20.992 6.874 3.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -19.208 5.694 2.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -20.390 4.492 2.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -19.869 5.410 1.131 1.00 0.00 H new ATOM 678 N THR A 41 -26.465 5.865 -0.153 1.00 0.00 N ATOM 679 CA THR A 41 -26.909 7.059 -0.925 1.00 0.00 C ATOM 680 C THR A 41 -28.419 7.212 -0.893 1.00 0.00 C ATOM 681 O THR A 41 -29.141 6.267 -0.646 1.00 0.00 O ATOM 682 CB THR A 41 -26.475 6.872 -2.378 1.00 0.00 C ATOM 683 OG1 THR A 41 -27.438 6.006 -2.945 1.00 0.00 O ATOM 684 CG2 THR A 41 -25.157 6.087 -2.455 1.00 0.00 C ATOM 0 H THR A 41 -26.915 4.987 -0.412 1.00 0.00 H new ATOM 0 HA THR A 41 -26.463 7.949 -0.480 1.00 0.00 H new ATOM 0 HB THR A 41 -26.371 7.843 -2.863 1.00 0.00 H new ATOM 0 HG1 THR A 41 -27.218 5.844 -3.886 1.00 0.00 H new ATOM 0 HG21 THR A 41 -24.866 5.965 -3.498 1.00 0.00 H new ATOM 0 HG22 THR A 41 -24.377 6.632 -1.922 1.00 0.00 H new ATOM 0 HG23 THR A 41 -25.291 5.106 -1.999 1.00 0.00 H new ATOM 692 N LYS A 42 -28.870 8.410 -1.147 1.00 0.00 N ATOM 693 CA LYS A 42 -30.324 8.657 -1.139 1.00 0.00 C ATOM 694 C LYS A 42 -30.967 8.060 -2.386 1.00 0.00 C ATOM 695 O LYS A 42 -32.166 7.864 -2.438 1.00 0.00 O ATOM 696 CB LYS A 42 -30.551 10.186 -1.126 1.00 0.00 C ATOM 697 CG LYS A 42 -32.054 10.502 -1.203 1.00 0.00 C ATOM 698 CD LYS A 42 -32.790 9.782 -0.067 1.00 0.00 C ATOM 699 CE LYS A 42 -34.066 10.556 0.273 1.00 0.00 C ATOM 700 NZ LYS A 42 -33.732 11.854 0.924 1.00 0.00 N ATOM 0 H LYS A 42 -28.289 9.222 -1.358 1.00 0.00 H new ATOM 0 HA LYS A 42 -30.774 8.194 -0.261 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -30.128 10.616 -0.218 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -30.032 10.645 -1.968 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -32.214 11.578 -1.129 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -32.453 10.186 -2.167 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -33.037 8.763 -0.365 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -32.148 9.711 0.811 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -34.642 10.735 -0.635 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -34.693 9.961 0.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -34.511 12.138 1.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -32.859 11.749 1.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -33.592 12.582 0.195 1.00 0.00 H new ATOM 714 N GLY A 43 -30.154 7.775 -3.370 1.00 0.00 N ATOM 715 CA GLY A 43 -30.701 7.188 -4.626 1.00 0.00 C ATOM 716 C GLY A 43 -31.322 5.819 -4.347 1.00 0.00 C ATOM 717 O GLY A 43 -32.529 5.676 -4.321 1.00 0.00 O ATOM 0 H GLY A 43 -29.145 7.922 -3.358 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -31.451 7.855 -5.050 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -29.906 7.090 -5.366 1.00 0.00 H new ATOM 721 N ASN A 44 -30.483 4.838 -4.144 1.00 0.00 N ATOM 722 CA ASN A 44 -31.003 3.479 -3.866 1.00 0.00 C ATOM 723 C ASN A 44 -32.148 3.538 -2.859 1.00 0.00 C ATOM 724 O ASN A 44 -33.157 2.882 -3.024 1.00 0.00 O ATOM 725 CB ASN A 44 -29.865 2.633 -3.277 1.00 0.00 C ATOM 726 CG ASN A 44 -28.903 2.230 -4.398 1.00 0.00 C ATOM 727 OD1 ASN A 44 -28.934 2.889 -5.524 1.00 0.00 O flip ATOM 728 ND2 ASN A 44 -28.118 1.314 -4.259 1.00 0.00 N flip ATOM 0 H ASN A 44 -29.467 4.923 -4.160 1.00 0.00 H new ATOM 0 HA ASN A 44 -31.373 3.040 -4.793 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -29.334 3.199 -2.512 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -30.270 1.745 -2.792 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -28.089 0.796 -3.381 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -27.487 1.063 -5.020 1.00 0.00 H new ATOM 735 N LEU A 45 -31.969 4.324 -1.832 1.00 0.00 N ATOM 736 CA LEU A 45 -33.035 4.439 -0.804 1.00 0.00 C ATOM 737 C LEU A 45 -34.386 4.673 -1.478 1.00 0.00 C ATOM 738 O LEU A 45 -35.349 3.984 -1.204 1.00 0.00 O ATOM 739 CB LEU A 45 -32.681 5.641 0.112 1.00 0.00 C ATOM 740 CG LEU A 45 -33.816 5.937 1.136 1.00 0.00 C ATOM 741 CD1 LEU A 45 -35.004 6.667 0.460 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.300 4.623 1.778 1.00 0.00 C ATOM 0 H LEU A 45 -31.135 4.887 -1.663 1.00 0.00 H new ATOM 0 HA LEU A 45 -33.101 3.522 -0.218 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -31.754 5.431 0.646 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -32.503 6.525 -0.500 1.00 0.00 H new ATOM 0 HG LEU A 45 -33.414 6.591 1.910 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -35.781 6.860 1.200 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -34.659 7.612 0.041 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -35.409 6.043 -0.337 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.094 4.838 2.493 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -34.680 3.958 1.003 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -33.469 4.142 2.293 1.00 0.00 H new ATOM 754 N THR A 46 -34.429 5.633 -2.360 1.00 0.00 N ATOM 755 CA THR A 46 -35.704 5.922 -3.058 1.00 0.00 C ATOM 756 C THR A 46 -36.176 4.708 -3.851 1.00 0.00 C ATOM 757 O THR A 46 -37.359 4.460 -3.967 1.00 0.00 O ATOM 758 CB THR A 46 -35.468 7.081 -4.026 1.00 0.00 C ATOM 759 OG1 THR A 46 -34.790 8.064 -3.271 1.00 0.00 O ATOM 760 CG2 THR A 46 -36.796 7.744 -4.420 1.00 0.00 C ATOM 0 H THR A 46 -33.640 6.224 -2.623 1.00 0.00 H new ATOM 0 HA THR A 46 -36.466 6.174 -2.321 1.00 0.00 H new ATOM 0 HB THR A 46 -34.944 6.722 -4.912 1.00 0.00 H new ATOM 0 HG1 THR A 46 -33.835 7.846 -3.232 1.00 0.00 H new ATOM 0 HG21 THR A 46 -36.602 8.566 -5.109 1.00 0.00 H new ATOM 0 HG22 THR A 46 -37.440 7.009 -4.903 1.00 0.00 H new ATOM 0 HG23 THR A 46 -37.290 8.128 -3.527 1.00 0.00 H new ATOM 768 N LYS A 47 -35.239 3.972 -4.386 1.00 0.00 N ATOM 769 CA LYS A 47 -35.618 2.774 -5.174 1.00 0.00 C ATOM 770 C LYS A 47 -36.281 1.726 -4.284 1.00 0.00 C ATOM 771 O LYS A 47 -37.164 1.013 -4.716 1.00 0.00 O ATOM 772 CB LYS A 47 -34.344 2.170 -5.785 1.00 0.00 C ATOM 773 CG LYS A 47 -34.676 1.581 -7.159 1.00 0.00 C ATOM 774 CD LYS A 47 -33.403 0.995 -7.773 1.00 0.00 C ATOM 775 CE LYS A 47 -33.786 0.025 -8.894 1.00 0.00 C ATOM 776 NZ LYS A 47 -34.840 0.618 -9.763 1.00 0.00 N ATOM 0 H LYS A 47 -34.237 4.150 -4.310 1.00 0.00 H new ATOM 0 HA LYS A 47 -36.323 3.069 -5.951 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -33.574 2.935 -5.880 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -33.944 1.395 -5.131 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -35.438 0.807 -7.062 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -35.087 2.353 -7.810 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -32.773 1.793 -8.166 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -32.822 0.477 -7.010 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -32.906 -0.214 -9.492 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -34.144 -0.911 -8.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -34.861 0.117 -10.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -35.765 0.528 -9.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -34.631 1.624 -9.926 1.00 0.00 H new ATOM 790 N HIS A 48 -35.846 1.654 -3.055 1.00 0.00 N ATOM 791 CA HIS A 48 -36.444 0.659 -2.129 1.00 0.00 C ATOM 792 C HIS A 48 -37.850 1.080 -1.719 1.00 0.00 C ATOM 793 O HIS A 48 -38.714 0.250 -1.512 1.00 0.00 O ATOM 794 CB HIS A 48 -35.568 0.569 -0.870 1.00 0.00 C ATOM 795 CG HIS A 48 -36.238 -0.363 0.142 1.00 0.00 C ATOM 796 ND1 HIS A 48 -36.423 -1.615 -0.029 1.00 0.00 N ATOM 797 CD2 HIS A 48 -36.766 -0.084 1.399 1.00 0.00 C ATOM 798 CE1 HIS A 48 -37.007 -2.136 0.982 1.00 0.00 C ATOM 799 NE2 HIS A 48 -37.244 -1.229 1.900 1.00 0.00 N ATOM 0 H HIS A 48 -35.109 2.237 -2.658 1.00 0.00 H new ATOM 0 HA HIS A 48 -36.499 -0.305 -2.634 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -34.577 0.194 -1.127 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -35.431 1.559 -0.436 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -36.142 -2.131 -0.862 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -36.786 0.882 1.882 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -37.269 -3.180 1.069 1.00 0.00 H new ATOM 807 N MET A 49 -38.054 2.363 -1.605 1.00 0.00 N ATOM 808 CA MET A 49 -39.396 2.855 -1.210 1.00 0.00 C ATOM 809 C MET A 49 -40.374 2.761 -2.377 1.00 0.00 C ATOM 810 O MET A 49 -41.527 2.421 -2.197 1.00 0.00 O ATOM 811 CB MET A 49 -39.267 4.323 -0.787 1.00 0.00 C ATOM 812 CG MET A 49 -38.322 4.414 0.414 1.00 0.00 C ATOM 813 SD MET A 49 -38.661 3.333 1.826 1.00 0.00 S ATOM 814 CE MET A 49 -40.353 3.892 2.141 1.00 0.00 C ATOM 0 H MET A 49 -37.352 3.085 -1.768 1.00 0.00 H new ATOM 0 HA MET A 49 -39.773 2.243 -0.391 1.00 0.00 H new ATOM 0 HB2 MET A 49 -38.884 4.921 -1.614 1.00 0.00 H new ATOM 0 HB3 MET A 49 -40.245 4.728 -0.528 1.00 0.00 H new ATOM 0 HG2 MET A 49 -37.311 4.203 0.064 1.00 0.00 H new ATOM 0 HG3 MET A 49 -38.328 5.444 0.770 1.00 0.00 H new ATOM 0 HE1 MET A 49 -40.689 3.510 3.105 1.00 0.00 H new ATOM 0 HE2 MET A 49 -40.380 4.982 2.153 1.00 0.00 H new ATOM 0 HE3 MET A 49 -41.011 3.522 1.355 1.00 0.00 H new ATOM 824 N LYS A 50 -39.898 3.065 -3.555 1.00 0.00 N ATOM 825 CA LYS A 50 -40.792 2.995 -4.738 1.00 0.00 C ATOM 826 C LYS A 50 -41.531 1.665 -4.767 1.00 0.00 C ATOM 827 O LYS A 50 -42.719 1.617 -5.015 1.00 0.00 O ATOM 828 CB LYS A 50 -39.932 3.113 -6.009 1.00 0.00 C ATOM 829 CG LYS A 50 -40.844 3.357 -7.216 1.00 0.00 C ATOM 830 CD LYS A 50 -41.040 4.865 -7.403 1.00 0.00 C ATOM 831 CE LYS A 50 -41.977 5.112 -8.590 1.00 0.00 C ATOM 832 NZ LYS A 50 -42.663 6.427 -8.448 1.00 0.00 N ATOM 0 H LYS A 50 -38.939 3.355 -3.745 1.00 0.00 H new ATOM 0 HA LYS A 50 -41.520 3.804 -4.686 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -39.220 3.932 -5.905 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -39.352 2.202 -6.155 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -40.404 2.921 -8.113 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -41.807 2.869 -7.064 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -41.459 5.304 -6.497 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -40.079 5.349 -7.577 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -41.409 5.090 -9.520 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -42.717 4.314 -8.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -43.294 6.579 -9.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -43.221 6.435 -7.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -41.954 7.187 -8.414 1.00 0.00 H new ATOM 846 N SER A 51 -40.812 0.607 -4.513 1.00 0.00 N ATOM 847 CA SER A 51 -41.454 -0.728 -4.521 1.00 0.00 C ATOM 848 C SER A 51 -42.681 -0.740 -3.615 1.00 0.00 C ATOM 849 O SER A 51 -42.690 -0.116 -2.573 1.00 0.00 O ATOM 850 CB SER A 51 -40.441 -1.756 -3.996 1.00 0.00 C ATOM 851 OG SER A 51 -40.639 -1.751 -2.590 1.00 0.00 O ATOM 0 H SER A 51 -39.814 0.613 -4.302 1.00 0.00 H new ATOM 0 HA SER A 51 -41.766 -0.970 -5.537 1.00 0.00 H new ATOM 0 HB2 SER A 51 -40.620 -2.744 -4.420 1.00 0.00 H new ATOM 0 HB3 SER A 51 -39.420 -1.478 -4.256 1.00 0.00 H new ATOM 0 HG SER A 51 -40.027 -1.107 -2.176 1.00 0.00 H new ATOM 857 N LYS A 52 -43.693 -1.449 -4.029 1.00 0.00 N ATOM 858 CA LYS A 52 -44.924 -1.512 -3.204 1.00 0.00 C ATOM 859 C LYS A 52 -44.694 -2.334 -1.941 1.00 0.00 C ATOM 860 O LYS A 52 -45.631 -2.716 -1.268 1.00 0.00 O ATOM 861 CB LYS A 52 -46.030 -2.183 -4.034 1.00 0.00 C ATOM 862 CG LYS A 52 -45.550 -3.562 -4.493 1.00 0.00 C ATOM 863 CD LYS A 52 -46.615 -4.185 -5.398 1.00 0.00 C ATOM 864 CE LYS A 52 -46.022 -5.406 -6.106 1.00 0.00 C ATOM 865 NZ LYS A 52 -45.271 -4.989 -7.323 1.00 0.00 N ATOM 0 H LYS A 52 -43.719 -1.983 -4.897 1.00 0.00 H new ATOM 0 HA LYS A 52 -45.207 -0.500 -2.914 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -46.939 -2.280 -3.440 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -46.278 -1.566 -4.897 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -44.606 -3.472 -5.030 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -45.367 -4.203 -3.631 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -47.484 -4.478 -4.809 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -46.958 -3.455 -6.131 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -45.358 -5.941 -5.427 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -46.819 -6.097 -6.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -44.875 -5.829 -7.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -45.914 -4.499 -7.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -44.499 -4.348 -7.052 1.00 0.00 H new ATOM 879 N ALA A 53 -43.451 -2.591 -1.638 1.00 0.00 N ATOM 880 CA ALA A 53 -43.148 -3.385 -0.423 1.00 0.00 C ATOM 881 C ALA A 53 -43.974 -2.895 0.761 1.00 0.00 C ATOM 882 O ALA A 53 -44.929 -3.531 1.159 1.00 0.00 O ATOM 883 CB ALA A 53 -41.658 -3.215 -0.090 1.00 0.00 C ATOM 0 H ALA A 53 -42.640 -2.286 -2.177 1.00 0.00 H new ATOM 0 HA ALA A 53 -43.390 -4.431 -0.611 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -41.416 -3.793 0.802 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -41.056 -3.570 -0.926 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -41.443 -2.162 0.091 1.00 0.00 H new ATOM 889 N HIS A 54 -43.593 -1.770 1.303 1.00 0.00 N ATOM 890 CA HIS A 54 -44.344 -1.229 2.453 1.00 0.00 C ATOM 891 C HIS A 54 -44.265 0.289 2.504 1.00 0.00 C ATOM 892 O HIS A 54 -43.354 0.848 3.084 1.00 0.00 O ATOM 893 CB HIS A 54 -43.742 -1.799 3.737 1.00 0.00 C ATOM 894 CG HIS A 54 -42.252 -2.090 3.536 1.00 0.00 C ATOM 895 ND1 HIS A 54 -41.779 -3.213 3.158 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.136 -1.288 3.776 1.00 0.00 C ATOM 897 CE1 HIS A 54 -40.504 -3.195 3.146 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.050 -2.027 3.517 1.00 0.00 N ATOM 0 H HIS A 54 -42.798 -1.210 0.996 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.391 -1.513 2.349 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -43.875 -1.092 4.555 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.264 -2.713 4.018 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.347 -4.020 2.899 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.146 -0.261 4.109 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -39.882 -4.033 2.867 1.00 0.00 H new ATOM 906 N SER A 55 -45.224 0.924 1.890 1.00 0.00 N ATOM 907 CA SER A 55 -45.244 2.410 1.880 1.00 0.00 C ATOM 908 C SER A 55 -46.656 2.922 2.139 1.00 0.00 C ATOM 909 O SER A 55 -46.948 4.080 1.917 1.00 0.00 O ATOM 910 CB SER A 55 -44.784 2.894 0.497 1.00 0.00 C ATOM 911 OG SER A 55 -45.333 1.944 -0.406 1.00 0.00 O ATOM 0 H SER A 55 -45.995 0.476 1.395 1.00 0.00 H new ATOM 0 HA SER A 55 -44.583 2.786 2.660 1.00 0.00 H new ATOM 0 HB2 SER A 55 -45.147 3.900 0.286 1.00 0.00 H new ATOM 0 HB3 SER A 55 -43.697 2.927 0.428 1.00 0.00 H new ATOM 0 HG SER A 55 -45.085 2.183 -1.323 1.00 0.00 H new