USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 426 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 25 TYR OH : rot 180:sc= -0.122 USER MOD Set 1.2: A 29 THR OG1 : rot 150:sc= 1.12 USER MOD Set 1.3: A 31 THR OG1 : rot 71:sc= 1.04 USER MOD Single : A 1 ARG N :NH3+ -118:sc= 0.0379 (180deg=-0.0214) USER MOD Single : A 5 LYS NZ :NH3+ -162:sc= -0.104 (180deg=-0.483) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.801 K(o=-0.8,f=-7.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc=-0.000692 X(o=-0.00069,f=-0.0069) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.212 K(o=-0.21,f=-2.5!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 103:sc= -1.57! USER MOD Single : A 42 THR OG1 : rot -67:sc= -0.936 USER MOD Single : A 43 THR OG1 : rot 70:sc= -1.01 USER MOD Single : A 44 TYR OH : rot 2:sc= 0.95 USER MOD Single : A 45 ASN :FLIP amide:sc= -0.0711 F(o=-3.3!,f=-0.071) USER MOD Single : A 48 LYS NZ :NH3+ -117:sc= 0.342 (180deg=-1.76!) USER MOD Single : A 51 LYS NZ :NH3+ -167:sc= -0.0299 (180deg=-0.233) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 HIS : no HD1:sc= 0.141 K(o=0.14,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 14.241 5.841 5.025 1.00 0.00 N ATOM 2 CA ARG A 1 12.948 5.111 4.936 1.00 0.00 C ATOM 3 C ARG A 1 13.169 3.642 4.586 1.00 0.00 C ATOM 4 O ARG A 1 14.178 3.295 3.974 1.00 0.00 O ATOM 5 CB ARG A 1 12.067 5.784 3.901 1.00 0.00 C ATOM 6 CG ARG A 1 11.606 7.179 4.302 1.00 0.00 C ATOM 7 CD ARG A 1 10.526 7.697 3.363 1.00 0.00 C ATOM 8 NE ARG A 1 9.794 8.837 3.913 1.00 0.00 N ATOM 9 CZ ARG A 1 10.215 10.101 3.852 1.00 0.00 C ATOM 10 NH1 ARG A 1 11.326 10.411 3.200 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.498 11.054 4.419 1.00 0.00 N ATOM 0 H1 ARG A 1 14.368 6.206 5.991 1.00 0.00 H new ATOM 0 H2 ARG A 1 15.022 5.194 4.794 1.00 0.00 H new ATOM 0 H3 ARG A 1 14.239 6.634 4.353 1.00 0.00 H new ATOM 0 HA ARG A 1 12.454 5.143 5.907 1.00 0.00 H new ATOM 0 HB2 ARG A 1 12.612 5.848 2.959 1.00 0.00 H new ATOM 0 HB3 ARG A 1 11.192 5.160 3.721 1.00 0.00 H new ATOM 0 HG2 ARG A 1 11.224 7.158 5.323 1.00 0.00 H new ATOM 0 HG3 ARG A 1 12.456 7.861 4.293 1.00 0.00 H new ATOM 0 HD2 ARG A 1 10.983 7.987 2.417 1.00 0.00 H new ATOM 0 HD3 ARG A 1 9.824 6.892 3.145 1.00 0.00 H new ATOM 0 HE ARG A 1 8.903 8.653 4.374 1.00 0.00 H new ATOM 0 HH11 ARG A 1 11.868 9.680 2.739 1.00 0.00 H new ATOM 0 HH12 ARG A 1 11.640 11.381 3.159 1.00 0.00 H new ATOM 0 HH21 ARG A 1 8.629 10.821 4.899 1.00 0.00 H new ATOM 0 HH22 ARG A 1 9.813 12.023 4.377 1.00 0.00 H new ATOM 27 N ILE A 2 12.237 2.776 4.989 1.00 0.00 N ATOM 28 CA ILE A 2 12.372 1.348 4.726 1.00 0.00 C ATOM 29 C ILE A 2 11.032 0.548 4.671 1.00 0.00 C ATOM 30 O ILE A 2 10.999 -0.496 4.022 1.00 0.00 O ATOM 31 CB ILE A 2 13.326 0.702 5.767 1.00 0.00 C ATOM 32 CG1 ILE A 2 13.805 -0.673 5.298 1.00 0.00 C ATOM 33 CG2 ILE A 2 12.663 0.584 7.130 1.00 0.00 C ATOM 34 CD1 ILE A 2 14.701 -0.615 4.082 1.00 0.00 C ATOM 0 H ILE A 2 11.390 3.038 5.493 1.00 0.00 H new ATOM 0 HA ILE A 2 12.787 1.285 3.720 1.00 0.00 H new ATOM 0 HB ILE A 2 14.191 1.359 5.861 1.00 0.00 H new ATOM 0 HG12 ILE A 2 14.342 -1.160 6.112 1.00 0.00 H new ATOM 0 HG13 ILE A 2 12.938 -1.294 5.072 1.00 0.00 H new ATOM 0 HG21 ILE A 2 13.358 0.128 7.835 1.00 0.00 H new ATOM 0 HG22 ILE A 2 12.384 1.576 7.486 1.00 0.00 H new ATOM 0 HG23 ILE A 2 11.770 -0.036 7.048 1.00 0.00 H new ATOM 0 HD11 ILE A 2 15.003 -1.625 3.804 1.00 0.00 H new ATOM 0 HD12 ILE A 2 14.161 -0.157 3.253 1.00 0.00 H new ATOM 0 HD13 ILE A 2 15.586 -0.021 4.310 1.00 0.00 H new ATOM 46 N PRO A 3 9.917 0.965 5.351 1.00 0.00 N ATOM 47 CA PRO A 3 8.652 0.193 5.340 1.00 0.00 C ATOM 48 C PRO A 3 8.100 -0.146 3.949 1.00 0.00 C ATOM 49 O PRO A 3 7.343 -1.107 3.804 1.00 0.00 O ATOM 50 CB PRO A 3 7.653 1.089 6.078 1.00 0.00 C ATOM 51 CG PRO A 3 8.307 2.423 6.188 1.00 0.00 C ATOM 52 CD PRO A 3 9.786 2.156 6.211 1.00 0.00 C ATOM 0 HA PRO A 3 8.826 -0.780 5.799 1.00 0.00 H new ATOM 0 HB2 PRO A 3 6.713 1.159 5.531 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.420 0.686 7.063 1.00 0.00 H new ATOM 0 HG2 PRO A 3 8.038 3.060 5.346 1.00 0.00 H new ATOM 0 HG3 PRO A 3 7.989 2.940 7.093 1.00 0.00 H new ATOM 0 HD2 PRO A 3 10.355 3.000 5.822 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.147 1.967 7.222 1.00 0.00 H new ATOM 60 N VAL A 4 8.464 0.620 2.928 1.00 0.00 N ATOM 61 CA VAL A 4 7.966 0.342 1.580 1.00 0.00 C ATOM 62 C VAL A 4 9.055 -0.293 0.723 1.00 0.00 C ATOM 63 O VAL A 4 10.183 0.197 0.660 1.00 0.00 O ATOM 64 CB VAL A 4 7.402 1.607 0.862 1.00 0.00 C ATOM 65 CG1 VAL A 4 6.909 1.238 -0.528 1.00 0.00 C ATOM 66 CG2 VAL A 4 6.260 2.256 1.655 1.00 0.00 C ATOM 0 H VAL A 4 9.089 1.423 3.000 1.00 0.00 H new ATOM 0 HA VAL A 4 7.138 -0.356 1.701 1.00 0.00 H new ATOM 0 HB VAL A 4 8.214 2.331 0.790 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.517 2.127 -1.023 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.736 0.833 -1.112 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.121 0.490 -0.448 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.897 3.133 1.119 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.446 1.540 1.773 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.624 2.556 2.638 1.00 0.00 H new ATOM 76 N LYS A 5 8.695 -1.401 0.080 1.00 0.00 N ATOM 77 CA LYS A 5 9.611 -2.149 -0.769 1.00 0.00 C ATOM 78 C LYS A 5 9.725 -1.548 -2.171 1.00 0.00 C ATOM 79 O LYS A 5 10.446 -0.572 -2.382 1.00 0.00 O ATOM 80 CB LYS A 5 9.150 -3.607 -0.892 1.00 0.00 C ATOM 81 CG LYS A 5 9.621 -4.557 0.204 1.00 0.00 C ATOM 82 CD LYS A 5 11.136 -4.657 0.306 1.00 0.00 C ATOM 83 CE LYS A 5 11.545 -5.553 1.471 1.00 0.00 C ATOM 84 NZ LYS A 5 11.018 -5.056 2.771 1.00 0.00 N ATOM 0 H LYS A 5 7.759 -1.803 0.135 1.00 0.00 H new ATOM 0 HA LYS A 5 10.591 -2.099 -0.295 1.00 0.00 H new ATOM 0 HB2 LYS A 5 8.060 -3.621 -0.913 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.492 -3.995 -1.852 1.00 0.00 H new ATOM 0 HG2 LYS A 5 9.221 -4.223 1.161 1.00 0.00 H new ATOM 0 HG3 LYS A 5 9.210 -5.549 0.016 1.00 0.00 H new ATOM 0 HD2 LYS A 5 11.542 -5.055 -0.624 1.00 0.00 H new ATOM 0 HD3 LYS A 5 11.562 -3.663 0.440 1.00 0.00 H new ATOM 0 HE2 LYS A 5 11.180 -6.565 1.295 1.00 0.00 H new ATOM 0 HE3 LYS A 5 12.632 -5.611 1.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 11.550 -5.492 3.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 11.123 -4.022 2.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 10.012 -5.306 2.856 1.00 0.00 H new ATOM 98 N TYR A 6 9.043 -2.168 -3.137 1.00 0.00 N ATOM 99 CA TYR A 6 9.102 -1.727 -4.524 1.00 0.00 C ATOM 100 C TYR A 6 7.775 -1.143 -4.988 1.00 0.00 C ATOM 101 O TYR A 6 6.738 -1.339 -4.359 1.00 0.00 O ATOM 102 CB TYR A 6 9.482 -2.895 -5.445 1.00 0.00 C ATOM 103 CG TYR A 6 10.413 -3.916 -4.810 1.00 0.00 C ATOM 104 CD1 TYR A 6 9.909 -5.000 -4.093 1.00 0.00 C ATOM 105 CD2 TYR A 6 11.794 -3.791 -4.914 1.00 0.00 C ATOM 106 CE1 TYR A 6 10.751 -5.922 -3.504 1.00 0.00 C ATOM 107 CE2 TYR A 6 12.638 -4.711 -4.329 1.00 0.00 C ATOM 108 CZ TYR A 6 12.115 -5.772 -3.627 1.00 0.00 C ATOM 109 OH TYR A 6 12.961 -6.690 -3.051 1.00 0.00 O ATOM 0 H TYR A 6 8.444 -2.978 -2.979 1.00 0.00 H new ATOM 0 HA TYR A 6 9.863 -0.949 -4.578 1.00 0.00 H new ATOM 0 HB2 TYR A 6 8.571 -3.401 -5.765 1.00 0.00 H new ATOM 0 HB3 TYR A 6 9.957 -2.496 -6.341 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.840 -5.121 -3.996 1.00 0.00 H new ATOM 0 HD2 TYR A 6 12.212 -2.960 -5.462 1.00 0.00 H new ATOM 0 HE1 TYR A 6 10.343 -6.755 -2.951 1.00 0.00 H new ATOM 0 HE2 TYR A 6 13.708 -4.599 -4.422 1.00 0.00 H new ATOM 0 HH TYR A 6 13.890 -6.438 -3.233 1.00 0.00 H new ATOM 119 N GLY A 7 7.833 -0.444 -6.115 1.00 0.00 N ATOM 120 CA GLY A 7 6.667 0.176 -6.716 1.00 0.00 C ATOM 121 C GLY A 7 6.875 1.653 -6.932 1.00 0.00 C ATOM 122 O GLY A 7 7.841 2.237 -6.430 1.00 0.00 O ATOM 0 H GLY A 7 8.696 -0.293 -6.637 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.449 -0.305 -7.670 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.800 0.020 -6.075 1.00 0.00 H new ATOM 126 N ASN A 8 5.985 2.235 -7.712 1.00 0.00 N ATOM 127 CA ASN A 8 6.039 3.666 -8.067 1.00 0.00 C ATOM 128 C ASN A 8 6.044 4.617 -6.861 1.00 0.00 C ATOM 129 O ASN A 8 6.401 5.788 -6.997 1.00 0.00 O ATOM 130 CB ASN A 8 4.944 4.044 -9.075 1.00 0.00 C ATOM 131 CG ASN A 8 3.531 3.948 -8.540 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.267 3.288 -7.538 1.00 0.00 O ATOM 133 ND2 ASN A 8 2.602 4.593 -9.237 1.00 0.00 N ATOM 0 H ASN A 8 5.196 1.739 -8.126 1.00 0.00 H new ATOM 0 HA ASN A 8 7.008 3.802 -8.547 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.120 5.064 -9.417 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.033 3.396 -9.947 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.625 4.552 -8.946 1.00 0.00 H new ATOM 0 HD22 ASN A 8 2.865 5.130 -10.063 1.00 0.00 H new ATOM 140 N ALA A 9 5.659 4.116 -5.695 1.00 0.00 N ATOM 141 CA ALA A 9 5.630 4.919 -4.465 1.00 0.00 C ATOM 142 C ALA A 9 7.033 5.240 -3.971 1.00 0.00 C ATOM 143 O ALA A 9 7.200 6.106 -3.104 1.00 0.00 O ATOM 144 CB ALA A 9 4.872 4.194 -3.371 1.00 0.00 C ATOM 0 H ALA A 9 5.359 3.150 -5.568 1.00 0.00 H new ATOM 0 HA ALA A 9 5.123 5.854 -4.705 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.862 4.805 -2.469 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.848 4.012 -3.697 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.360 3.243 -3.159 1.00 0.00 H new ATOM 150 N ASP A 10 8.023 4.519 -4.514 1.00 0.00 N ATOM 151 CA ASP A 10 9.434 4.671 -4.137 1.00 0.00 C ATOM 152 C ASP A 10 9.653 4.122 -2.735 1.00 0.00 C ATOM 153 O ASP A 10 10.160 3.014 -2.565 1.00 0.00 O ATOM 154 CB ASP A 10 9.896 6.130 -4.223 1.00 0.00 C ATOM 155 CG ASP A 10 11.353 6.288 -3.859 1.00 0.00 C ATOM 156 OD1 ASP A 10 12.200 5.691 -4.546 1.00 0.00 O ATOM 157 OD2 ASP A 10 11.650 7.003 -2.883 1.00 0.00 O ATOM 0 H ASP A 10 7.866 3.810 -5.231 1.00 0.00 H new ATOM 0 HA ASP A 10 10.035 4.103 -4.847 1.00 0.00 H new ATOM 0 HB2 ASP A 10 9.733 6.502 -5.235 1.00 0.00 H new ATOM 0 HB3 ASP A 10 9.288 6.742 -3.557 1.00 0.00 H new ATOM 162 N GLY A 11 9.241 4.887 -1.743 1.00 0.00 N ATOM 163 CA GLY A 11 9.374 4.451 -0.370 1.00 0.00 C ATOM 164 C GLY A 11 9.063 5.537 0.641 1.00 0.00 C ATOM 165 O GLY A 11 9.646 5.546 1.719 1.00 0.00 O ATOM 0 H GLY A 11 8.815 5.806 -1.862 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.708 3.605 -0.199 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.391 4.094 -0.207 1.00 0.00 H new ATOM 169 N GLU A 12 8.140 6.448 0.312 1.00 0.00 N ATOM 170 CA GLU A 12 7.768 7.533 1.227 1.00 0.00 C ATOM 171 C GLU A 12 6.847 7.043 2.351 1.00 0.00 C ATOM 172 O GLU A 12 5.842 7.694 2.655 1.00 0.00 O ATOM 173 CB GLU A 12 7.061 8.667 0.475 1.00 0.00 C ATOM 174 CG GLU A 12 7.897 9.353 -0.592 1.00 0.00 C ATOM 175 CD GLU A 12 9.099 10.064 -0.021 1.00 0.00 C ATOM 176 OE1 GLU A 12 8.904 10.975 0.804 1.00 0.00 O ATOM 177 OE2 GLU A 12 10.228 9.724 -0.409 1.00 0.00 O ATOM 0 H GLU A 12 7.639 6.456 -0.577 1.00 0.00 H new ATOM 0 HA GLU A 12 8.696 7.900 1.665 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.161 8.266 0.008 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.738 9.416 1.198 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.229 8.612 -1.319 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.276 10.071 -1.129 1.00 0.00 H new ATOM 184 N TYR A 13 7.200 5.912 2.971 1.00 0.00 N ATOM 185 CA TYR A 13 6.426 5.328 4.074 1.00 0.00 C ATOM 186 C TYR A 13 5.011 4.909 3.662 1.00 0.00 C ATOM 187 O TYR A 13 4.501 5.284 2.604 1.00 0.00 O ATOM 188 CB TYR A 13 6.341 6.299 5.256 1.00 0.00 C ATOM 189 CG TYR A 13 7.390 6.063 6.319 1.00 0.00 C ATOM 190 CD1 TYR A 13 8.723 6.361 6.091 1.00 0.00 C ATOM 191 CD2 TYR A 13 7.042 5.526 7.550 1.00 0.00 C ATOM 192 CE1 TYR A 13 9.680 6.128 7.056 1.00 0.00 C ATOM 193 CE2 TYR A 13 7.992 5.292 8.524 1.00 0.00 C ATOM 194 CZ TYR A 13 9.312 5.595 8.271 1.00 0.00 C ATOM 195 OH TYR A 13 10.270 5.357 9.229 1.00 0.00 O ATOM 0 H TYR A 13 8.031 5.375 2.723 1.00 0.00 H new ATOM 0 HA TYR A 13 6.963 4.427 4.369 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.438 7.319 4.884 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.353 6.218 5.710 1.00 0.00 H new ATOM 0 HD1 TYR A 13 9.018 6.783 5.142 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.008 5.286 7.750 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.716 6.363 6.859 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.703 4.875 9.477 1.00 0.00 H new ATOM 0 HH TYR A 13 9.847 4.981 10.029 1.00 0.00 H new ATOM 205 N CYS A 14 4.372 4.138 4.533 1.00 0.00 N ATOM 206 CA CYS A 14 3.017 3.685 4.295 1.00 0.00 C ATOM 207 C CYS A 14 2.034 4.683 4.895 1.00 0.00 C ATOM 208 O CYS A 14 2.213 5.135 6.026 1.00 0.00 O ATOM 209 CB CYS A 14 2.787 2.298 4.897 1.00 0.00 C ATOM 210 SG CYS A 14 3.620 0.941 4.005 1.00 0.00 S ATOM 0 H CYS A 14 4.776 3.815 5.412 1.00 0.00 H new ATOM 0 HA CYS A 14 2.859 3.616 3.219 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.132 2.302 5.931 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.716 2.098 4.919 1.00 0.00 H new ATOM 215 N LYS A 15 0.999 5.018 4.140 1.00 0.00 N ATOM 216 CA LYS A 15 -0.008 5.958 4.611 1.00 0.00 C ATOM 217 C LYS A 15 -1.080 5.215 5.392 1.00 0.00 C ATOM 218 O LYS A 15 -1.855 4.444 4.823 1.00 0.00 O ATOM 219 CB LYS A 15 -0.630 6.728 3.437 1.00 0.00 C ATOM 220 CG LYS A 15 -1.757 7.676 3.840 1.00 0.00 C ATOM 221 CD LYS A 15 -1.324 8.649 4.928 1.00 0.00 C ATOM 222 CE LYS A 15 -2.439 9.626 5.282 1.00 0.00 C ATOM 223 NZ LYS A 15 -2.118 10.416 6.498 1.00 0.00 N ATOM 0 H LYS A 15 0.834 4.655 3.201 1.00 0.00 H new ATOM 0 HA LYS A 15 0.471 6.683 5.269 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.151 7.301 2.938 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.014 6.012 2.710 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.090 8.235 2.966 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.610 7.096 4.191 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.030 8.093 5.818 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.447 9.203 4.594 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.609 10.302 4.444 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.367 9.076 5.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.901 11.068 6.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.981 9.773 7.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.247 10.961 6.338 1.00 0.00 H new ATOM 237 N PHE A 16 -1.105 5.442 6.698 1.00 0.00 N ATOM 238 CA PHE A 16 -2.073 4.794 7.571 1.00 0.00 C ATOM 239 C PHE A 16 -2.964 5.834 8.231 1.00 0.00 C ATOM 240 O PHE A 16 -2.498 6.644 9.035 1.00 0.00 O ATOM 241 CB PHE A 16 -1.358 3.956 8.643 1.00 0.00 C ATOM 242 CG PHE A 16 -0.628 2.766 8.088 1.00 0.00 C ATOM 243 CD1 PHE A 16 -0.938 2.268 6.834 1.00 0.00 C ATOM 244 CD2 PHE A 16 0.362 2.146 8.825 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.273 1.176 6.322 1.00 0.00 C ATOM 246 CE2 PHE A 16 1.035 1.051 8.323 1.00 0.00 C ATOM 247 CZ PHE A 16 0.720 0.559 7.065 1.00 0.00 C ATOM 0 H PHE A 16 -0.463 6.073 7.178 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.691 4.130 6.967 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.649 4.590 9.175 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.091 3.614 9.374 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.712 2.742 6.249 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.612 2.523 9.806 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.526 0.801 5.341 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.808 0.577 8.910 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.244 -0.298 6.668 1.00 0.00 H new ATOM 257 N PRO A 17 -4.257 5.836 7.891 1.00 0.00 N ATOM 258 CA PRO A 17 -4.834 4.891 6.945 1.00 0.00 C ATOM 259 C PRO A 17 -4.879 5.423 5.516 1.00 0.00 C ATOM 260 O PRO A 17 -4.966 6.630 5.291 1.00 0.00 O ATOM 261 CB PRO A 17 -6.251 4.719 7.485 1.00 0.00 C ATOM 262 CG PRO A 17 -6.568 5.989 8.236 1.00 0.00 C ATOM 263 CD PRO A 17 -5.274 6.753 8.417 1.00 0.00 C ATOM 0 HA PRO A 17 -4.251 3.973 6.876 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.961 4.558 6.674 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.316 3.851 8.141 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.292 6.589 7.684 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.015 5.760 9.203 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.285 7.696 7.870 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.094 6.994 9.465 1.00 0.00 H new ATOM 271 N PHE A 18 -4.854 4.517 4.545 1.00 0.00 N ATOM 272 CA PHE A 18 -4.932 4.924 3.149 1.00 0.00 C ATOM 273 C PHE A 18 -6.304 4.582 2.601 1.00 0.00 C ATOM 274 O PHE A 18 -6.977 3.693 3.115 1.00 0.00 O ATOM 275 CB PHE A 18 -3.831 4.293 2.287 1.00 0.00 C ATOM 276 CG PHE A 18 -3.864 2.789 2.208 1.00 0.00 C ATOM 277 CD1 PHE A 18 -3.306 2.015 3.210 1.00 0.00 C ATOM 278 CD2 PHE A 18 -4.449 2.158 1.125 1.00 0.00 C ATOM 279 CE1 PHE A 18 -3.326 0.637 3.132 1.00 0.00 C ATOM 280 CE2 PHE A 18 -4.477 0.779 1.039 1.00 0.00 C ATOM 281 CZ PHE A 18 -3.912 0.014 2.043 1.00 0.00 C ATOM 0 H PHE A 18 -4.781 3.511 4.696 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.775 6.002 3.107 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.906 4.696 1.277 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.862 4.599 2.681 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.849 2.495 4.063 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.889 2.750 0.337 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.885 0.045 3.920 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.939 0.299 0.189 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.928 -1.064 1.978 1.00 0.00 H new ATOM 291 N LEU A 19 -6.724 5.304 1.576 1.00 0.00 N ATOM 292 CA LEU A 19 -8.033 5.095 0.983 1.00 0.00 C ATOM 293 C LEU A 19 -7.971 4.156 -0.218 1.00 0.00 C ATOM 294 O LEU A 19 -7.401 4.494 -1.263 1.00 0.00 O ATOM 295 CB LEU A 19 -8.631 6.440 0.567 1.00 0.00 C ATOM 296 CG LEU A 19 -10.123 6.416 0.249 1.00 0.00 C ATOM 297 CD1 LEU A 19 -10.928 6.144 1.510 1.00 0.00 C ATOM 298 CD2 LEU A 19 -10.554 7.726 -0.392 1.00 0.00 C ATOM 0 H LEU A 19 -6.175 6.043 1.136 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.668 4.625 1.733 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.458 7.160 1.367 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.095 6.803 -0.310 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.313 5.611 -0.461 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -11.991 6.130 1.267 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.638 5.179 1.926 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -10.733 6.928 2.242 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -11.621 7.690 -0.612 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.352 8.550 0.293 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -9.998 7.879 -1.317 1.00 0.00 H new ATOM 310 N PHE A 20 -8.585 2.990 -0.068 1.00 0.00 N ATOM 311 CA PHE A 20 -8.642 1.999 -1.134 1.00 0.00 C ATOM 312 C PHE A 20 -10.094 1.765 -1.524 1.00 0.00 C ATOM 313 O PHE A 20 -10.825 1.077 -0.809 1.00 0.00 O ATOM 314 CB PHE A 20 -8.039 0.667 -0.692 1.00 0.00 C ATOM 315 CG PHE A 20 -7.820 -0.297 -1.816 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.216 0.088 -3.002 1.00 0.00 C ATOM 317 CD2 PHE A 20 -8.215 -1.609 -1.667 1.00 0.00 C ATOM 318 CE1 PHE A 20 -7.015 -0.833 -4.015 1.00 0.00 C ATOM 319 CE2 PHE A 20 -8.020 -2.530 -2.670 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.416 -2.144 -3.848 1.00 0.00 C ATOM 0 H PHE A 20 -9.055 2.705 0.791 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.068 2.380 -1.978 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.087 0.856 -0.197 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.697 0.208 0.046 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -6.900 1.112 -3.137 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -8.686 -1.920 -0.746 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -6.544 -0.526 -4.937 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.339 -3.553 -2.535 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.257 -2.864 -4.637 1.00 0.00 H new ATOM 330 N ASN A 21 -10.503 2.348 -2.646 1.00 0.00 N ATOM 331 CA ASN A 21 -11.876 2.220 -3.154 1.00 0.00 C ATOM 332 C ASN A 21 -12.918 2.747 -2.166 1.00 0.00 C ATOM 333 O ASN A 21 -14.109 2.474 -2.312 1.00 0.00 O ATOM 334 CB ASN A 21 -12.200 0.764 -3.495 1.00 0.00 C ATOM 335 CG ASN A 21 -11.375 0.239 -4.647 1.00 0.00 C ATOM 336 OD1 ASN A 21 -11.384 0.804 -5.744 1.00 0.00 O ATOM 337 ND2 ASN A 21 -10.662 -0.850 -4.411 1.00 0.00 N ATOM 0 H ASN A 21 -9.898 2.923 -3.232 1.00 0.00 H new ATOM 0 HA ASN A 21 -11.924 2.830 -4.056 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.028 0.142 -2.617 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.258 0.680 -3.743 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.090 -1.255 -5.152 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.684 -1.284 -3.488 1.00 0.00 H new ATOM 344 N GLY A 22 -12.475 3.503 -1.170 1.00 0.00 N ATOM 345 CA GLY A 22 -13.393 4.051 -0.189 1.00 0.00 C ATOM 346 C GLY A 22 -13.179 3.510 1.213 1.00 0.00 C ATOM 347 O GLY A 22 -13.805 3.980 2.163 1.00 0.00 O ATOM 0 H GLY A 22 -11.496 3.747 -1.023 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.287 5.136 -0.171 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -14.415 3.836 -0.500 1.00 0.00 H new ATOM 351 N LYS A 23 -12.293 2.539 1.354 1.00 0.00 N ATOM 352 CA LYS A 23 -12.004 1.960 2.664 1.00 0.00 C ATOM 353 C LYS A 23 -10.603 2.348 3.128 1.00 0.00 C ATOM 354 O LYS A 23 -9.650 2.292 2.350 1.00 0.00 O ATOM 355 CB LYS A 23 -12.135 0.435 2.621 1.00 0.00 C ATOM 356 CG LYS A 23 -11.957 -0.225 3.982 1.00 0.00 C ATOM 357 CD LYS A 23 -12.042 -1.737 3.888 1.00 0.00 C ATOM 358 CE LYS A 23 -13.443 -2.203 3.528 1.00 0.00 C ATOM 359 NZ LYS A 23 -13.560 -3.681 3.565 1.00 0.00 N ATOM 0 H LYS A 23 -11.761 2.133 0.584 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.730 2.355 3.374 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.116 0.173 2.224 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.393 0.033 1.931 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.992 0.060 4.401 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.722 0.141 4.667 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.336 -2.095 3.138 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.746 -2.177 4.840 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.161 -1.764 4.221 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.701 -1.843 2.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.530 -3.959 3.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.893 -4.099 2.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -13.339 -4.023 4.522 1.00 0.00 H new ATOM 373 N GLU A 24 -10.484 2.737 4.389 1.00 0.00 N ATOM 374 CA GLU A 24 -9.192 3.131 4.945 1.00 0.00 C ATOM 375 C GLU A 24 -8.524 1.977 5.686 1.00 0.00 C ATOM 376 O GLU A 24 -9.124 1.367 6.575 1.00 0.00 O ATOM 377 CB GLU A 24 -9.357 4.334 5.871 1.00 0.00 C ATOM 378 CG GLU A 24 -9.689 5.614 5.139 1.00 0.00 C ATOM 379 CD GLU A 24 -9.871 6.776 6.078 1.00 0.00 C ATOM 380 OE1 GLU A 24 -9.969 6.541 7.298 1.00 0.00 O ATOM 381 OE2 GLU A 24 -9.940 7.923 5.599 1.00 0.00 O ATOM 0 H GLU A 24 -11.262 2.789 5.047 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.544 3.410 4.114 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.146 4.122 6.593 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.437 4.476 6.437 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -8.892 5.843 4.431 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -10.600 5.472 4.558 1.00 0.00 H new ATOM 388 N TYR A 25 -7.279 1.689 5.318 1.00 0.00 N ATOM 389 CA TYR A 25 -6.521 0.609 5.945 1.00 0.00 C ATOM 390 C TYR A 25 -5.374 1.162 6.777 1.00 0.00 C ATOM 391 O TYR A 25 -4.523 1.893 6.268 1.00 0.00 O ATOM 392 CB TYR A 25 -5.936 -0.345 4.902 1.00 0.00 C ATOM 393 CG TYR A 25 -6.946 -1.062 4.033 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.638 -0.380 3.043 1.00 0.00 C ATOM 395 CD2 TYR A 25 -7.193 -2.422 4.190 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.552 -1.030 2.231 1.00 0.00 C ATOM 397 CE2 TYR A 25 -8.109 -3.078 3.381 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.780 -2.375 2.404 1.00 0.00 C ATOM 399 OH TYR A 25 -9.687 -3.024 1.598 1.00 0.00 O ATOM 0 H TYR A 25 -6.772 2.189 4.588 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.219 0.067 6.583 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.263 0.219 4.256 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.331 -1.092 5.417 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.461 0.676 2.903 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.664 -2.975 4.952 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.083 -0.483 1.466 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.295 -4.133 3.516 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.730 -3.970 1.850 1.00 0.00 H new ATOM 409 N ASN A 26 -5.326 0.787 8.041 1.00 0.00 N ATOM 410 CA ASN A 26 -4.247 1.223 8.920 1.00 0.00 C ATOM 411 C ASN A 26 -3.167 0.155 8.973 1.00 0.00 C ATOM 412 O ASN A 26 -2.375 0.091 9.913 1.00 0.00 O ATOM 413 CB ASN A 26 -4.766 1.515 10.324 1.00 0.00 C ATOM 414 CG ASN A 26 -5.233 2.946 10.482 1.00 0.00 C ATOM 415 OD1 ASN A 26 -4.438 3.882 10.403 1.00 0.00 O ATOM 416 ND2 ASN A 26 -6.526 3.126 10.704 1.00 0.00 N ATOM 0 H ASN A 26 -6.017 0.183 8.485 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.826 2.145 8.519 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.591 0.840 10.551 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.978 1.311 11.049 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.898 4.069 10.817 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.150 2.321 10.762 1.00 0.00 H new ATOM 423 N SER A 27 -3.160 -0.686 7.949 1.00 0.00 N ATOM 424 CA SER A 27 -2.206 -1.772 7.832 1.00 0.00 C ATOM 425 C SER A 27 -2.125 -2.235 6.384 1.00 0.00 C ATOM 426 O SER A 27 -2.969 -1.871 5.562 1.00 0.00 O ATOM 427 CB SER A 27 -2.622 -2.935 8.739 1.00 0.00 C ATOM 428 OG SER A 27 -3.990 -3.274 8.556 1.00 0.00 O ATOM 0 H SER A 27 -3.820 -0.631 7.174 1.00 0.00 H new ATOM 0 HA SER A 27 -1.223 -1.419 8.145 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.999 -3.804 8.527 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.449 -2.665 9.781 1.00 0.00 H new ATOM 0 HG SER A 27 -4.224 -4.020 9.147 1.00 0.00 H new ATOM 434 N CYS A 28 -1.116 -3.032 6.074 1.00 0.00 N ATOM 435 CA CYS A 28 -0.946 -3.539 4.718 1.00 0.00 C ATOM 436 C CYS A 28 -1.996 -4.605 4.409 1.00 0.00 C ATOM 437 O CYS A 28 -2.291 -5.458 5.252 1.00 0.00 O ATOM 438 CB CYS A 28 0.455 -4.122 4.533 1.00 0.00 C ATOM 439 SG CYS A 28 1.803 -2.928 4.808 1.00 0.00 S ATOM 0 H CYS A 28 -0.405 -3.342 6.737 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.074 -2.706 4.027 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.581 -4.960 5.219 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.539 -4.522 3.523 1.00 0.00 H new ATOM 444 N THR A 29 -2.556 -4.556 3.207 1.00 0.00 N ATOM 445 CA THR A 29 -3.566 -5.518 2.798 1.00 0.00 C ATOM 446 C THR A 29 -3.172 -6.173 1.474 1.00 0.00 C ATOM 447 O THR A 29 -2.361 -5.621 0.733 1.00 0.00 O ATOM 448 CB THR A 29 -4.937 -4.823 2.679 1.00 0.00 C ATOM 449 OG1 THR A 29 -5.963 -5.766 2.420 1.00 0.00 O ATOM 450 CG2 THR A 29 -5.008 -3.753 1.592 1.00 0.00 C ATOM 0 H THR A 29 -2.326 -3.859 2.499 1.00 0.00 H new ATOM 0 HA THR A 29 -3.638 -6.300 3.554 1.00 0.00 H new ATOM 0 HB THR A 29 -5.077 -4.333 3.643 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.806 -5.447 2.805 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.006 -3.315 1.577 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.274 -2.975 1.799 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.795 -4.204 0.623 1.00 0.00 H new ATOM 458 N ASP A 30 -3.749 -7.340 1.174 1.00 0.00 N ATOM 459 CA ASP A 30 -3.447 -8.029 -0.081 1.00 0.00 C ATOM 460 C ASP A 30 -4.591 -7.822 -1.056 1.00 0.00 C ATOM 461 O ASP A 30 -4.641 -8.436 -2.123 1.00 0.00 O ATOM 462 CB ASP A 30 -3.210 -9.525 0.109 1.00 0.00 C ATOM 463 CG ASP A 30 -3.189 -9.995 1.544 1.00 0.00 C ATOM 464 OD1 ASP A 30 -2.318 -9.553 2.315 1.00 0.00 O ATOM 465 OD2 ASP A 30 -4.058 -10.815 1.899 1.00 0.00 O ATOM 0 H ASP A 30 -4.419 -7.821 1.774 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.523 -7.601 -0.471 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.989 -10.071 -0.424 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.260 -9.788 -0.357 1.00 0.00 H new ATOM 470 N THR A 31 -5.523 -6.965 -0.657 1.00 0.00 N ATOM 471 CA THR A 31 -6.694 -6.657 -1.458 1.00 0.00 C ATOM 472 C THR A 31 -6.282 -6.021 -2.774 1.00 0.00 C ATOM 473 O THR A 31 -5.444 -5.122 -2.803 1.00 0.00 O ATOM 474 CB THR A 31 -7.597 -5.714 -0.679 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.866 -6.236 0.612 1.00 0.00 O ATOM 476 CG2 THR A 31 -8.927 -5.453 -1.350 1.00 0.00 C ATOM 0 H THR A 31 -5.485 -6.466 0.232 1.00 0.00 H new ATOM 0 HA THR A 31 -7.233 -7.578 -1.678 1.00 0.00 H new ATOM 0 HB THR A 31 -7.049 -4.773 -0.626 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.057 -6.180 1.163 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.517 -4.772 -0.736 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.759 -5.005 -2.329 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.465 -6.393 -1.469 1.00 0.00 H new ATOM 484 N GLY A 32 -6.864 -6.499 -3.858 1.00 0.00 N ATOM 485 CA GLY A 32 -6.536 -5.973 -5.159 1.00 0.00 C ATOM 486 C GLY A 32 -5.345 -6.684 -5.773 1.00 0.00 C ATOM 487 O GLY A 32 -5.047 -6.511 -6.954 1.00 0.00 O ATOM 0 H GLY A 32 -7.560 -7.245 -3.859 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.398 -6.073 -5.819 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.320 -4.908 -5.076 1.00 0.00 H new ATOM 491 N ARG A 33 -4.662 -7.489 -4.965 1.00 0.00 N ATOM 492 CA ARG A 33 -3.498 -8.235 -5.417 1.00 0.00 C ATOM 493 C ARG A 33 -3.877 -9.667 -5.760 1.00 0.00 C ATOM 494 O ARG A 33 -5.016 -10.088 -5.546 1.00 0.00 O ATOM 495 CB ARG A 33 -2.420 -8.226 -4.334 1.00 0.00 C ATOM 496 CG ARG A 33 -1.799 -6.858 -4.089 1.00 0.00 C ATOM 497 CD ARG A 33 -1.060 -6.325 -5.310 1.00 0.00 C ATOM 498 NE ARG A 33 0.017 -7.216 -5.745 1.00 0.00 N ATOM 499 CZ ARG A 33 0.882 -6.917 -6.712 1.00 0.00 C ATOM 500 NH1 ARG A 33 0.809 -5.745 -7.330 1.00 0.00 N ATOM 501 NH2 ARG A 33 1.807 -7.797 -7.066 1.00 0.00 N ATOM 0 H ARG A 33 -4.900 -7.640 -3.985 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.109 -7.756 -6.315 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.853 -8.589 -3.402 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.633 -8.926 -4.614 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.581 -6.153 -3.805 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.107 -6.922 -3.249 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.767 -6.188 -6.128 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.645 -5.344 -5.080 1.00 0.00 H new ATOM 0 HE ARG A 33 0.110 -8.119 -5.280 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.090 -5.072 -7.064 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.472 -5.517 -8.071 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.856 -8.702 -6.598 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.470 -7.570 -7.807 1.00 0.00 H new ATOM 515 N SER A 34 -2.922 -10.414 -6.298 1.00 0.00 N ATOM 516 CA SER A 34 -3.162 -11.800 -6.677 1.00 0.00 C ATOM 517 C SER A 34 -2.137 -12.728 -6.022 1.00 0.00 C ATOM 518 O SER A 34 -2.380 -13.923 -5.850 1.00 0.00 O ATOM 519 CB SER A 34 -3.093 -11.946 -8.204 1.00 0.00 C ATOM 520 OG SER A 34 -3.707 -10.842 -8.861 1.00 0.00 O ATOM 0 H SER A 34 -1.975 -10.084 -6.482 1.00 0.00 H new ATOM 0 HA SER A 34 -4.156 -12.082 -6.331 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.052 -12.024 -8.517 1.00 0.00 H new ATOM 0 HB3 SER A 34 -3.586 -12.870 -8.505 1.00 0.00 H new ATOM 0 HG SER A 34 -3.645 -10.963 -9.832 1.00 0.00 H new ATOM 526 N ASP A 35 -0.977 -12.169 -5.691 1.00 0.00 N ATOM 527 CA ASP A 35 0.108 -12.931 -5.095 1.00 0.00 C ATOM 528 C ASP A 35 0.001 -13.019 -3.585 1.00 0.00 C ATOM 529 O ASP A 35 0.864 -13.603 -2.933 1.00 0.00 O ATOM 530 CB ASP A 35 1.453 -12.306 -5.452 1.00 0.00 C ATOM 531 CG ASP A 35 1.380 -11.234 -6.519 1.00 0.00 C ATOM 532 OD1 ASP A 35 0.714 -10.200 -6.283 1.00 0.00 O ATOM 533 OD2 ASP A 35 2.002 -11.409 -7.581 1.00 0.00 O ATOM 0 H ASP A 35 -0.766 -11.181 -5.829 1.00 0.00 H new ATOM 0 HA ASP A 35 0.033 -13.940 -5.500 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.891 -11.876 -4.551 1.00 0.00 H new ATOM 0 HB3 ASP A 35 2.127 -13.093 -5.790 1.00 0.00 H new ATOM 538 N GLY A 36 -1.034 -12.429 -3.026 1.00 0.00 N ATOM 539 CA GLY A 36 -1.198 -12.446 -1.587 1.00 0.00 C ATOM 540 C GLY A 36 -0.198 -11.539 -0.895 1.00 0.00 C ATOM 541 O GLY A 36 -0.029 -11.602 0.320 1.00 0.00 O ATOM 0 H GLY A 36 -1.767 -11.937 -3.538 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.210 -12.132 -1.333 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.079 -13.465 -1.220 1.00 0.00 H new ATOM 545 N PHE A 37 0.465 -10.694 -1.679 1.00 0.00 N ATOM 546 CA PHE A 37 1.452 -9.756 -1.156 1.00 0.00 C ATOM 547 C PHE A 37 0.765 -8.538 -0.572 1.00 0.00 C ATOM 548 O PHE A 37 -0.117 -7.949 -1.203 1.00 0.00 O ATOM 549 CB PHE A 37 2.415 -9.312 -2.260 1.00 0.00 C ATOM 550 CG PHE A 37 3.587 -10.239 -2.475 1.00 0.00 C ATOM 551 CD1 PHE A 37 3.399 -11.602 -2.659 1.00 0.00 C ATOM 552 CD2 PHE A 37 4.881 -9.741 -2.493 1.00 0.00 C ATOM 553 CE1 PHE A 37 4.479 -12.445 -2.861 1.00 0.00 C ATOM 554 CE2 PHE A 37 5.962 -10.580 -2.692 1.00 0.00 C ATOM 555 CZ PHE A 37 5.760 -11.934 -2.874 1.00 0.00 C ATOM 0 H PHE A 37 0.334 -10.640 -2.689 1.00 0.00 H new ATOM 0 HA PHE A 37 2.016 -10.264 -0.374 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.861 -9.224 -3.195 1.00 0.00 H new ATOM 0 HB3 PHE A 37 2.793 -8.319 -2.018 1.00 0.00 H new ATOM 0 HD1 PHE A 37 2.399 -12.010 -2.644 1.00 0.00 H new ATOM 0 HD2 PHE A 37 5.047 -8.683 -2.350 1.00 0.00 H new ATOM 0 HE1 PHE A 37 4.318 -13.503 -3.008 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.964 -10.177 -2.705 1.00 0.00 H new ATOM 0 HZ PHE A 37 6.603 -12.591 -3.026 1.00 0.00 H new ATOM 565 N LEU A 38 1.168 -8.163 0.629 1.00 0.00 N ATOM 566 CA LEU A 38 0.583 -7.008 1.290 1.00 0.00 C ATOM 567 C LEU A 38 1.197 -5.724 0.756 1.00 0.00 C ATOM 568 O LEU A 38 2.397 -5.667 0.469 1.00 0.00 O ATOM 569 CB LEU A 38 0.767 -7.081 2.805 1.00 0.00 C ATOM 570 CG LEU A 38 0.279 -8.367 3.471 1.00 0.00 C ATOM 571 CD1 LEU A 38 1.393 -9.398 3.519 1.00 0.00 C ATOM 572 CD2 LEU A 38 -0.241 -8.072 4.868 1.00 0.00 C ATOM 0 H LEU A 38 1.894 -8.638 1.165 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.486 -7.011 1.076 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.826 -6.956 3.030 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.244 -6.238 3.257 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.539 -8.777 2.878 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.027 -10.307 3.997 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.720 -9.627 2.505 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.232 -9.001 4.090 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.585 -8.997 5.331 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.559 -7.641 5.470 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.070 -7.367 4.806 1.00 0.00 H new ATOM 584 N TRP A 39 0.377 -4.699 0.615 1.00 0.00 N ATOM 585 CA TRP A 39 0.847 -3.423 0.108 1.00 0.00 C ATOM 586 C TRP A 39 0.207 -2.268 0.866 1.00 0.00 C ATOM 587 O TRP A 39 -0.720 -2.459 1.659 1.00 0.00 O ATOM 588 CB TRP A 39 0.549 -3.290 -1.394 1.00 0.00 C ATOM 589 CG TRP A 39 -0.919 -3.315 -1.718 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.707 -4.418 -1.859 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.782 -2.185 -1.919 1.00 0.00 C ATOM 592 NE1 TRP A 39 -2.993 -4.049 -2.141 1.00 0.00 N ATOM 593 CE2 TRP A 39 -3.068 -2.687 -2.184 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.594 -0.802 -1.905 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.153 -1.854 -2.430 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.678 0.021 -2.150 1.00 0.00 C ATOM 597 CH2 TRP A 39 -3.939 -0.508 -2.410 1.00 0.00 C ATOM 0 H TRP A 39 -0.617 -4.725 0.844 1.00 0.00 H new ATOM 0 HA TRP A 39 1.926 -3.384 0.258 1.00 0.00 H new ATOM 0 HB2 TRP A 39 0.978 -2.357 -1.760 1.00 0.00 H new ATOM 0 HB3 TRP A 39 1.045 -4.101 -1.928 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.365 -5.438 -1.762 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.772 -4.689 -2.295 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.619 -0.382 -1.706 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -5.134 -2.260 -2.630 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.544 1.093 -2.139 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.765 0.162 -2.600 1.00 0.00 H new ATOM 608 N CYS A 40 0.705 -1.073 0.611 1.00 0.00 N ATOM 609 CA CYS A 40 0.194 0.125 1.244 1.00 0.00 C ATOM 610 C CYS A 40 0.285 1.282 0.259 1.00 0.00 C ATOM 611 O CYS A 40 1.134 1.271 -0.630 1.00 0.00 O ATOM 612 CB CYS A 40 1.006 0.446 2.502 1.00 0.00 C ATOM 613 SG CYS A 40 2.738 0.932 2.173 1.00 0.00 S ATOM 0 H CYS A 40 1.473 -0.907 -0.039 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.845 -0.032 1.533 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.511 1.252 3.044 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.003 -0.427 3.155 1.00 0.00 H new ATOM 618 N SER A 41 -0.571 2.280 0.409 1.00 0.00 N ATOM 619 CA SER A 41 -0.533 3.428 -0.488 1.00 0.00 C ATOM 620 C SER A 41 0.272 4.558 0.150 1.00 0.00 C ATOM 621 O SER A 41 0.341 4.655 1.375 1.00 0.00 O ATOM 622 CB SER A 41 -1.944 3.905 -0.815 1.00 0.00 C ATOM 623 OG SER A 41 -2.724 2.854 -1.352 1.00 0.00 O ATOM 0 H SER A 41 -1.291 2.321 1.131 1.00 0.00 H new ATOM 0 HA SER A 41 -0.051 3.127 -1.418 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.419 4.291 0.087 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.897 4.728 -1.528 1.00 0.00 H new ATOM 0 HG SER A 41 -3.337 2.518 -0.665 1.00 0.00 H new ATOM 629 N THR A 42 0.882 5.398 -0.677 1.00 0.00 N ATOM 630 CA THR A 42 1.681 6.513 -0.182 1.00 0.00 C ATOM 631 C THR A 42 0.960 7.838 -0.412 1.00 0.00 C ATOM 632 O THR A 42 1.099 8.779 0.368 1.00 0.00 O ATOM 633 CB THR A 42 3.052 6.509 -0.870 1.00 0.00 C ATOM 634 OG1 THR A 42 3.737 5.298 -0.600 1.00 0.00 O ATOM 635 CG2 THR A 42 3.958 7.642 -0.441 1.00 0.00 C ATOM 0 H THR A 42 0.839 5.329 -1.694 1.00 0.00 H new ATOM 0 HA THR A 42 1.826 6.397 0.892 1.00 0.00 H new ATOM 0 HB THR A 42 2.835 6.627 -1.932 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.966 5.257 0.352 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.907 7.570 -0.972 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.484 8.595 -0.674 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.137 7.579 0.632 1.00 0.00 H new ATOM 643 N THR A 43 0.179 7.903 -1.480 1.00 0.00 N ATOM 644 CA THR A 43 -0.569 9.107 -1.813 1.00 0.00 C ATOM 645 C THR A 43 -1.966 9.089 -1.194 1.00 0.00 C ATOM 646 O THR A 43 -2.842 9.829 -1.636 1.00 0.00 O ATOM 647 CB THR A 43 -0.684 9.222 -3.328 1.00 0.00 C ATOM 648 OG1 THR A 43 -0.901 7.940 -3.895 1.00 0.00 O ATOM 649 CG2 THR A 43 0.528 9.827 -4.005 1.00 0.00 C ATOM 0 H THR A 43 0.046 7.132 -2.134 1.00 0.00 H new ATOM 0 HA THR A 43 -0.034 9.966 -1.407 1.00 0.00 H new ATOM 0 HB THR A 43 -1.524 9.895 -3.499 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.800 7.627 -3.662 1.00 0.00 H new ATOM 0 HG21 THR A 43 0.360 9.871 -5.081 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.694 10.834 -3.622 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.404 9.212 -3.800 1.00 0.00 H new ATOM 657 N TYR A 44 -2.163 8.237 -0.185 1.00 0.00 N ATOM 658 CA TYR A 44 -3.451 8.102 0.497 1.00 0.00 C ATOM 659 C TYR A 44 -4.485 7.442 -0.418 1.00 0.00 C ATOM 660 O TYR A 44 -4.794 6.265 -0.256 1.00 0.00 O ATOM 661 CB TYR A 44 -3.955 9.463 1.006 1.00 0.00 C ATOM 662 CG TYR A 44 -5.335 9.422 1.641 1.00 0.00 C ATOM 663 CD1 TYR A 44 -5.594 8.629 2.754 1.00 0.00 C ATOM 664 CD2 TYR A 44 -6.381 10.180 1.125 1.00 0.00 C ATOM 665 CE1 TYR A 44 -6.851 8.591 3.329 1.00 0.00 C ATOM 666 CE2 TYR A 44 -7.638 10.148 1.695 1.00 0.00 C ATOM 667 CZ TYR A 44 -7.868 9.353 2.795 1.00 0.00 C ATOM 668 OH TYR A 44 -9.121 9.322 3.361 1.00 0.00 O ATOM 0 H TYR A 44 -1.436 7.623 0.181 1.00 0.00 H new ATOM 0 HA TYR A 44 -3.305 7.457 1.363 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -3.244 9.851 1.735 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -3.972 10.166 0.173 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -4.799 8.032 3.177 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -6.206 10.805 0.262 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -7.035 7.968 4.192 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -8.437 10.744 1.280 1.00 0.00 H new ATOM 0 HH TYR A 44 -9.110 8.737 4.147 1.00 0.00 H new ATOM 678 N ASN A 45 -5.005 8.196 -1.381 1.00 0.00 N ATOM 679 CA ASN A 45 -5.998 7.669 -2.313 1.00 0.00 C ATOM 680 C ASN A 45 -5.297 6.884 -3.423 1.00 0.00 C ATOM 681 O ASN A 45 -4.614 7.454 -4.269 1.00 0.00 O ATOM 682 CB ASN A 45 -6.842 8.818 -2.904 1.00 0.00 C ATOM 683 CG ASN A 45 -8.118 8.391 -3.576 1.00 0.00 C ATOM 684 OD1 ASN A 45 -8.231 7.146 -3.965 1.00 0.00 O flip ATOM 685 ND2 ASN A 45 -9.010 9.214 -3.779 1.00 0.00 N flip ATOM 0 H ASN A 45 -4.756 9.173 -1.537 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.669 6.997 -1.779 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.087 9.517 -2.104 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.233 9.361 -3.627 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.896 10.178 -3.465 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.864 8.932 -4.261 1.00 0.00 H new ATOM 692 N PHE A 46 -5.452 5.567 -3.405 1.00 0.00 N ATOM 693 CA PHE A 46 -4.814 4.706 -4.399 1.00 0.00 C ATOM 694 C PHE A 46 -5.580 4.693 -5.723 1.00 0.00 C ATOM 695 O PHE A 46 -4.999 4.464 -6.780 1.00 0.00 O ATOM 696 CB PHE A 46 -4.708 3.279 -3.854 1.00 0.00 C ATOM 697 CG PHE A 46 -3.986 2.325 -4.779 1.00 0.00 C ATOM 698 CD1 PHE A 46 -2.630 2.476 -5.039 1.00 0.00 C ATOM 699 CD2 PHE A 46 -4.663 1.283 -5.397 1.00 0.00 C ATOM 700 CE1 PHE A 46 -1.976 1.609 -5.893 1.00 0.00 C ATOM 701 CE2 PHE A 46 -4.010 0.417 -6.247 1.00 0.00 C ATOM 702 CZ PHE A 46 -2.664 0.582 -6.496 1.00 0.00 C ATOM 0 H PHE A 46 -6.013 5.069 -2.714 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.820 5.108 -4.594 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.189 3.304 -2.896 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.711 2.897 -3.664 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.082 3.279 -4.569 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.718 1.149 -5.209 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -0.922 1.738 -6.088 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.552 -0.390 -6.718 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.151 -0.094 -7.164 1.00 0.00 H new ATOM 712 N GLU A 47 -6.886 4.905 -5.649 1.00 0.00 N ATOM 713 CA GLU A 47 -7.749 4.875 -6.827 1.00 0.00 C ATOM 714 C GLU A 47 -7.340 5.882 -7.908 1.00 0.00 C ATOM 715 O GLU A 47 -7.343 5.550 -9.096 1.00 0.00 O ATOM 716 CB GLU A 47 -9.202 5.123 -6.414 1.00 0.00 C ATOM 717 CG GLU A 47 -10.220 4.514 -7.362 1.00 0.00 C ATOM 718 CD GLU A 47 -11.636 4.608 -6.839 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.831 5.162 -5.743 1.00 0.00 O ATOM 720 OE2 GLU A 47 -12.556 4.120 -7.521 1.00 0.00 O ATOM 0 H GLU A 47 -7.378 5.102 -4.777 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.641 3.883 -7.266 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.361 4.717 -5.415 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.374 6.198 -6.352 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -10.159 5.019 -8.326 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.969 3.467 -7.534 1.00 0.00 H new ATOM 727 N LYS A 48 -7.029 7.113 -7.518 1.00 0.00 N ATOM 728 CA LYS A 48 -6.675 8.136 -8.500 1.00 0.00 C ATOM 729 C LYS A 48 -5.168 8.262 -8.727 1.00 0.00 C ATOM 730 O LYS A 48 -4.728 8.498 -9.851 1.00 0.00 O ATOM 731 CB LYS A 48 -7.260 9.500 -8.107 1.00 0.00 C ATOM 732 CG LYS A 48 -6.645 10.120 -6.855 1.00 0.00 C ATOM 733 CD LYS A 48 -7.182 11.524 -6.603 1.00 0.00 C ATOM 734 CE LYS A 48 -6.361 12.250 -5.551 1.00 0.00 C ATOM 735 NZ LYS A 48 -4.972 12.489 -6.019 1.00 0.00 N ATOM 0 H LYS A 48 -7.014 7.425 -6.547 1.00 0.00 H new ATOM 0 HA LYS A 48 -7.113 7.808 -9.443 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -7.128 10.190 -8.940 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -8.333 9.389 -7.952 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -6.858 9.488 -5.993 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.561 10.158 -6.962 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -7.169 12.092 -7.533 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -8.221 11.465 -6.279 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -6.835 13.202 -5.310 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -6.341 11.663 -4.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -4.306 11.978 -5.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -4.872 12.149 -6.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.764 13.507 -5.983 1.00 0.00 H new ATOM 749 N ASP A 49 -4.381 8.144 -7.669 1.00 0.00 N ATOM 750 CA ASP A 49 -2.935 8.290 -7.791 1.00 0.00 C ATOM 751 C ASP A 49 -2.266 7.007 -8.269 1.00 0.00 C ATOM 752 O ASP A 49 -1.554 7.010 -9.270 1.00 0.00 O ATOM 753 CB ASP A 49 -2.345 8.741 -6.462 1.00 0.00 C ATOM 754 CG ASP A 49 -2.842 10.112 -6.072 1.00 0.00 C ATOM 755 OD1 ASP A 49 -2.534 11.080 -6.790 1.00 0.00 O ATOM 756 OD2 ASP A 49 -3.561 10.222 -5.063 1.00 0.00 O ATOM 0 H ASP A 49 -4.713 7.950 -6.724 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.741 9.050 -8.548 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.607 8.023 -5.684 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.257 8.753 -6.531 1.00 0.00 H new ATOM 761 N GLY A 50 -2.505 5.913 -7.560 1.00 0.00 N ATOM 762 CA GLY A 50 -1.928 4.639 -7.949 1.00 0.00 C ATOM 763 C GLY A 50 -0.534 4.394 -7.391 1.00 0.00 C ATOM 764 O GLY A 50 0.138 3.450 -7.807 1.00 0.00 O ATOM 0 H GLY A 50 -3.087 5.883 -6.723 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.587 3.837 -7.617 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.887 4.588 -9.037 1.00 0.00 H new ATOM 768 N LYS A 51 -0.096 5.220 -6.446 1.00 0.00 N ATOM 769 CA LYS A 51 1.219 5.053 -5.839 1.00 0.00 C ATOM 770 C LYS A 51 1.158 3.982 -4.761 1.00 0.00 C ATOM 771 O LYS A 51 0.489 4.156 -3.735 1.00 0.00 O ATOM 772 CB LYS A 51 1.706 6.378 -5.255 1.00 0.00 C ATOM 773 CG LYS A 51 2.373 7.302 -6.262 1.00 0.00 C ATOM 774 CD LYS A 51 1.500 7.587 -7.479 1.00 0.00 C ATOM 775 CE LYS A 51 2.195 8.514 -8.460 1.00 0.00 C ATOM 776 NZ LYS A 51 2.497 9.842 -7.855 1.00 0.00 N ATOM 0 H LYS A 51 -0.631 6.010 -6.085 1.00 0.00 H new ATOM 0 HA LYS A 51 1.927 4.738 -6.605 1.00 0.00 H new ATOM 0 HB2 LYS A 51 0.858 6.898 -4.809 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.411 6.169 -4.450 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.623 8.243 -5.773 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.311 6.855 -6.591 1.00 0.00 H new ATOM 0 HD2 LYS A 51 1.251 6.650 -7.977 1.00 0.00 H new ATOM 0 HD3 LYS A 51 0.560 8.036 -7.157 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.121 8.052 -8.801 1.00 0.00 H new ATOM 0 HE3 LYS A 51 1.564 8.651 -9.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.765 10.512 -8.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 1.655 10.197 -7.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.282 9.745 -7.180 1.00 0.00 H new ATOM 790 N TYR A 52 1.835 2.868 -5.003 1.00 0.00 N ATOM 791 CA TYR A 52 1.833 1.758 -4.067 1.00 0.00 C ATOM 792 C TYR A 52 3.226 1.178 -3.881 1.00 0.00 C ATOM 793 O TYR A 52 4.131 1.396 -4.694 1.00 0.00 O ATOM 794 CB TYR A 52 0.906 0.645 -4.571 1.00 0.00 C ATOM 795 CG TYR A 52 1.459 -0.104 -5.767 1.00 0.00 C ATOM 796 CD1 TYR A 52 1.731 0.551 -6.961 1.00 0.00 C ATOM 797 CD2 TYR A 52 1.734 -1.461 -5.689 1.00 0.00 C ATOM 798 CE1 TYR A 52 2.257 -0.124 -8.040 1.00 0.00 C ATOM 799 CE2 TYR A 52 2.259 -2.145 -6.768 1.00 0.00 C ATOM 800 CZ TYR A 52 2.520 -1.471 -7.940 1.00 0.00 C ATOM 801 OH TYR A 52 3.049 -2.144 -9.013 1.00 0.00 O ATOM 0 H TYR A 52 2.393 2.711 -5.842 1.00 0.00 H new ATOM 0 HA TYR A 52 1.481 2.143 -3.110 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.725 -0.062 -3.761 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.058 1.078 -4.837 1.00 0.00 H new ATOM 0 HD1 TYR A 52 1.526 1.608 -7.045 1.00 0.00 H new ATOM 0 HD2 TYR A 52 1.534 -1.992 -4.770 1.00 0.00 H new ATOM 0 HE1 TYR A 52 2.462 0.402 -8.961 1.00 0.00 H new ATOM 0 HE2 TYR A 52 2.464 -3.203 -6.693 1.00 0.00 H new ATOM 0 HH TYR A 52 3.176 -3.087 -8.778 1.00 0.00 H new ATOM 811 N GLY A 53 3.358 0.410 -2.824 1.00 0.00 N ATOM 812 CA GLY A 53 4.596 -0.252 -2.512 1.00 0.00 C ATOM 813 C GLY A 53 4.326 -1.457 -1.648 1.00 0.00 C ATOM 814 O GLY A 53 3.278 -1.536 -1.005 1.00 0.00 O ATOM 0 H GLY A 53 2.607 0.229 -2.158 1.00 0.00 H new ATOM 0 HA2 GLY A 53 5.098 -0.557 -3.430 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.266 0.435 -1.995 1.00 0.00 H new ATOM 818 N PHE A 54 5.233 -2.417 -1.656 1.00 0.00 N ATOM 819 CA PHE A 54 5.030 -3.637 -0.888 1.00 0.00 C ATOM 820 C PHE A 54 5.523 -3.513 0.546 1.00 0.00 C ATOM 821 O PHE A 54 6.412 -2.720 0.846 1.00 0.00 O ATOM 822 CB PHE A 54 5.707 -4.819 -1.576 1.00 0.00 C ATOM 823 CG PHE A 54 5.146 -5.132 -2.937 1.00 0.00 C ATOM 824 CD1 PHE A 54 3.956 -4.560 -3.365 1.00 0.00 C ATOM 825 CD2 PHE A 54 5.803 -6.008 -3.783 1.00 0.00 C ATOM 826 CE1 PHE A 54 3.437 -4.852 -4.611 1.00 0.00 C ATOM 827 CE2 PHE A 54 5.288 -6.307 -5.030 1.00 0.00 C ATOM 828 CZ PHE A 54 4.104 -5.729 -5.445 1.00 0.00 C ATOM 0 H PHE A 54 6.108 -2.380 -2.178 1.00 0.00 H new ATOM 0 HA PHE A 54 3.954 -3.809 -0.845 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.773 -4.610 -1.672 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.611 -5.700 -0.942 1.00 0.00 H new ATOM 0 HD1 PHE A 54 3.429 -3.877 -2.715 1.00 0.00 H new ATOM 0 HD2 PHE A 54 6.729 -6.463 -3.465 1.00 0.00 H new ATOM 0 HE1 PHE A 54 2.512 -4.396 -4.933 1.00 0.00 H new ATOM 0 HE2 PHE A 54 5.811 -6.993 -5.680 1.00 0.00 H new ATOM 0 HZ PHE A 54 3.700 -5.962 -6.419 1.00 0.00 H new ATOM 838 N CYS A 55 4.935 -4.319 1.419 1.00 0.00 N ATOM 839 CA CYS A 55 5.290 -4.338 2.830 1.00 0.00 C ATOM 840 C CYS A 55 4.961 -5.705 3.430 1.00 0.00 C ATOM 841 O CYS A 55 4.174 -6.463 2.858 1.00 0.00 O ATOM 842 CB CYS A 55 4.564 -3.212 3.576 1.00 0.00 C ATOM 843 SG CYS A 55 2.832 -2.966 3.060 1.00 0.00 S ATOM 0 H CYS A 55 4.198 -4.978 1.168 1.00 0.00 H new ATOM 0 HA CYS A 55 6.362 -4.169 2.934 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.586 -3.427 4.644 1.00 0.00 H new ATOM 0 HB3 CYS A 55 5.111 -2.281 3.427 1.00 0.00 H new ATOM 848 N PRO A 56 5.573 -6.062 4.576 1.00 0.00 N ATOM 849 CA PRO A 56 5.343 -7.362 5.224 1.00 0.00 C ATOM 850 C PRO A 56 3.978 -7.448 5.901 1.00 0.00 C ATOM 851 O PRO A 56 3.226 -6.472 5.938 1.00 0.00 O ATOM 852 CB PRO A 56 6.463 -7.439 6.258 1.00 0.00 C ATOM 853 CG PRO A 56 6.770 -6.019 6.587 1.00 0.00 C ATOM 854 CD PRO A 56 6.553 -5.242 5.318 1.00 0.00 C ATOM 0 HA PRO A 56 5.347 -8.182 4.506 1.00 0.00 H new ATOM 0 HB2 PRO A 56 6.148 -7.992 7.143 1.00 0.00 H new ATOM 0 HB3 PRO A 56 7.338 -7.951 5.857 1.00 0.00 H new ATOM 0 HG2 PRO A 56 6.121 -5.654 7.383 1.00 0.00 H new ATOM 0 HG3 PRO A 56 7.796 -5.913 6.938 1.00 0.00 H new ATOM 0 HD2 PRO A 56 6.169 -4.242 5.520 1.00 0.00 H new ATOM 0 HD3 PRO A 56 7.480 -5.120 4.758 1.00 0.00 H new ATOM 862 N HIS A 57 3.661 -8.620 6.436 1.00 0.00 N ATOM 863 CA HIS A 57 2.385 -8.815 7.111 1.00 0.00 C ATOM 864 C HIS A 57 2.489 -8.417 8.575 1.00 0.00 C ATOM 865 O HIS A 57 3.366 -8.886 9.305 1.00 0.00 O ATOM 866 CB HIS A 57 1.878 -10.267 6.980 1.00 0.00 C ATOM 867 CG HIS A 57 2.799 -11.325 7.517 1.00 0.00 C ATOM 868 ND1 HIS A 57 3.973 -11.698 6.896 1.00 0.00 N ATOM 869 CD2 HIS A 57 2.709 -12.091 8.633 1.00 0.00 C ATOM 870 CE1 HIS A 57 4.561 -12.648 7.605 1.00 0.00 C ATOM 871 NE2 HIS A 57 3.815 -12.901 8.663 1.00 0.00 N ATOM 0 H HIS A 57 4.264 -9.443 6.416 1.00 0.00 H new ATOM 0 HA HIS A 57 1.656 -8.170 6.620 1.00 0.00 H new ATOM 0 HB2 HIS A 57 0.921 -10.347 7.496 1.00 0.00 H new ATOM 0 HB3 HIS A 57 1.690 -10.474 5.926 1.00 0.00 H new ATOM 0 HD2 HIS A 57 1.913 -12.067 9.363 1.00 0.00 H new ATOM 0 HE1 HIS A 57 5.494 -13.134 7.359 1.00 0.00 H new ATOM 0 HE2 HIS A 57 4.027 -13.588 9.387 1.00 0.00 H new ATOM 879 N GLU A 58 1.590 -7.544 8.999 1.00 0.00 N ATOM 880 CA GLU A 58 1.570 -7.077 10.371 1.00 0.00 C ATOM 881 C GLU A 58 0.281 -7.514 11.060 1.00 0.00 C ATOM 882 O GLU A 58 0.252 -7.719 12.273 1.00 0.00 O ATOM 883 CB GLU A 58 1.719 -5.556 10.408 1.00 0.00 C ATOM 884 CG GLU A 58 0.612 -4.796 9.694 1.00 0.00 C ATOM 885 CD GLU A 58 0.899 -3.319 9.599 1.00 0.00 C ATOM 886 OE1 GLU A 58 1.210 -2.708 10.642 1.00 0.00 O ATOM 887 OE2 GLU A 58 0.812 -2.767 8.485 1.00 0.00 O ATOM 0 H GLU A 58 0.862 -7.144 8.407 1.00 0.00 H new ATOM 0 HA GLU A 58 2.409 -7.519 10.909 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.752 -5.232 11.448 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.675 -5.286 9.960 1.00 0.00 H new ATOM 0 HG2 GLU A 58 0.483 -5.204 8.691 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -0.329 -4.947 10.223 1.00 0.00 H new ATOM 894 N ALA A 59 -0.778 -7.663 10.270 1.00 0.00 N ATOM 895 CA ALA A 59 -2.076 -8.082 10.773 1.00 0.00 C ATOM 896 C ALA A 59 -2.893 -8.674 9.637 1.00 0.00 C ATOM 897 O ALA A 59 -2.510 -8.463 8.473 1.00 0.00 O ATOM 898 CB ALA A 59 -2.812 -6.906 11.398 1.00 0.00 C ATOM 0 H ALA A 59 -0.757 -7.496 9.264 1.00 0.00 H new ATOM 0 HA ALA A 59 -1.931 -8.839 11.543 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -3.781 -7.239 11.769 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -2.225 -6.507 12.225 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -2.958 -6.128 10.648 1.00 0.00 H new TER 904 ALA A 59