USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 288 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 NoAdj-H: A 29 HIS HE2 : A 29 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -120:sc= 0.0922 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -57:sc= 0.00825 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 170:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00133) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= -0.0782 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -0.691 F(o=-1.8!,f=-0.69) USER MOD Single : A 31 GLN : amide:sc= -0.0519 K(o=-0.052,f=-0.99) USER MOD Single : A 32 THR OG1 : rot -102:sc= 1.15 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.480 -21.954 -3.883 1.00 0.00 N ATOM 2 CA GLY A 1 -6.304 -21.299 -3.341 1.00 0.00 C ATOM 3 C GLY A 1 -5.094 -21.440 -4.243 1.00 0.00 C ATOM 4 O GLY A 1 -5.139 -22.150 -5.247 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.235 -21.253 -4.022 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.243 -22.393 -4.796 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.805 -22.687 -3.221 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.519 -20.241 -3.189 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.075 -21.721 -2.363 1.00 0.00 H new ATOM 8 N SER A 2 -4.009 -20.759 -3.886 1.00 0.00 N ATOM 9 CA SER A 2 -2.783 -20.806 -4.674 1.00 0.00 C ATOM 10 C SER A 2 -1.599 -20.284 -3.868 1.00 0.00 C ATOM 11 O SER A 2 -1.773 -19.582 -2.871 1.00 0.00 O ATOM 12 CB SER A 2 -2.944 -19.987 -5.956 1.00 0.00 C ATOM 13 OG SER A 2 -2.798 -18.601 -5.697 1.00 0.00 O ATOM 0 H SER A 2 -3.954 -20.168 -3.056 1.00 0.00 H new ATOM 0 HA SER A 2 -2.590 -21.846 -4.938 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.202 -20.303 -6.689 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.925 -20.177 -6.392 1.00 0.00 H new ATOM 0 HG SER A 2 -2.903 -18.099 -6.532 1.00 0.00 H new ATOM 19 N SER A 3 -0.393 -20.631 -4.306 1.00 0.00 N ATOM 20 CA SER A 3 0.822 -20.201 -3.624 1.00 0.00 C ATOM 21 C SER A 3 0.708 -18.747 -3.177 1.00 0.00 C ATOM 22 O SER A 3 0.436 -17.858 -3.983 1.00 0.00 O ATOM 23 CB SER A 3 2.035 -20.371 -4.541 1.00 0.00 C ATOM 24 OG SER A 3 2.280 -21.740 -4.813 1.00 0.00 O ATOM 0 H SER A 3 -0.231 -21.209 -5.131 1.00 0.00 H new ATOM 0 HA SER A 3 0.954 -20.826 -2.740 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.866 -19.836 -5.475 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.914 -19.927 -4.073 1.00 0.00 H new ATOM 0 HG SER A 3 3.059 -21.822 -5.402 1.00 0.00 H new ATOM 30 N GLY A 4 0.919 -18.513 -1.885 1.00 0.00 N ATOM 31 CA GLY A 4 0.836 -17.165 -1.352 1.00 0.00 C ATOM 32 C GLY A 4 2.115 -16.380 -1.560 1.00 0.00 C ATOM 33 O GLY A 4 2.594 -16.247 -2.686 1.00 0.00 O ATOM 0 H GLY A 4 1.146 -19.232 -1.198 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.009 -16.639 -1.829 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.611 -17.212 -0.286 1.00 0.00 H new ATOM 37 N SER A 5 2.669 -15.855 -0.471 1.00 0.00 N ATOM 38 CA SER A 5 3.898 -15.073 -0.540 1.00 0.00 C ATOM 39 C SER A 5 5.121 -15.985 -0.558 1.00 0.00 C ATOM 40 O SER A 5 6.120 -15.715 0.109 1.00 0.00 O ATOM 41 CB SER A 5 3.982 -14.111 0.646 1.00 0.00 C ATOM 42 OG SER A 5 4.866 -13.038 0.371 1.00 0.00 O ATOM 0 H SER A 5 2.286 -15.957 0.469 1.00 0.00 H new ATOM 0 HA SER A 5 3.882 -14.497 -1.465 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.990 -13.720 0.872 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.322 -14.649 1.531 1.00 0.00 H new ATOM 0 HG SER A 5 5.750 -13.393 0.141 1.00 0.00 H new ATOM 48 N SER A 6 5.035 -17.065 -1.327 1.00 0.00 N ATOM 49 CA SER A 6 6.133 -18.020 -1.430 1.00 0.00 C ATOM 50 C SER A 6 7.397 -17.340 -1.947 1.00 0.00 C ATOM 51 O SER A 6 8.471 -17.475 -1.363 1.00 0.00 O ATOM 52 CB SER A 6 5.747 -19.176 -2.355 1.00 0.00 C ATOM 53 OG SER A 6 6.610 -20.284 -2.173 1.00 0.00 O ATOM 0 H SER A 6 4.217 -17.301 -1.888 1.00 0.00 H new ATOM 0 HA SER A 6 6.334 -18.414 -0.434 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.718 -19.476 -2.157 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.789 -18.845 -3.393 1.00 0.00 H new ATOM 0 HG SER A 6 6.341 -21.010 -2.774 1.00 0.00 H new ATOM 59 N GLY A 7 7.259 -16.608 -3.049 1.00 0.00 N ATOM 60 CA GLY A 7 8.397 -15.918 -3.628 1.00 0.00 C ATOM 61 C GLY A 7 7.984 -14.853 -4.624 1.00 0.00 C ATOM 62 O GLY A 7 8.736 -14.528 -5.541 1.00 0.00 O ATOM 0 H GLY A 7 6.380 -16.481 -3.551 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.983 -15.459 -2.832 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.044 -16.642 -4.123 1.00 0.00 H new ATOM 66 N GLU A 8 6.784 -14.309 -4.443 1.00 0.00 N ATOM 67 CA GLU A 8 6.272 -13.276 -5.335 1.00 0.00 C ATOM 68 C GLU A 8 5.437 -12.257 -4.565 1.00 0.00 C ATOM 69 O GLU A 8 4.603 -12.620 -3.735 1.00 0.00 O ATOM 70 CB GLU A 8 5.430 -13.904 -6.448 1.00 0.00 C ATOM 71 CG GLU A 8 6.233 -14.267 -7.686 1.00 0.00 C ATOM 72 CD GLU A 8 6.514 -13.068 -8.571 1.00 0.00 C ATOM 73 OE1 GLU A 8 6.637 -11.949 -8.031 1.00 0.00 O ATOM 74 OE2 GLU A 8 6.611 -13.249 -9.803 1.00 0.00 O ATOM 0 H GLU A 8 6.149 -14.567 -3.687 1.00 0.00 H new ATOM 0 HA GLU A 8 7.124 -12.761 -5.779 1.00 0.00 H new ATOM 0 HB2 GLU A 8 4.945 -14.801 -6.063 1.00 0.00 H new ATOM 0 HB3 GLU A 8 4.638 -13.210 -6.729 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.177 -14.719 -7.382 1.00 0.00 H new ATOM 0 HG3 GLU A 8 5.690 -15.018 -8.260 1.00 0.00 H new ATOM 81 N LYS A 9 5.668 -10.979 -4.845 1.00 0.00 N ATOM 82 CA LYS A 9 4.938 -9.905 -4.181 1.00 0.00 C ATOM 83 C LYS A 9 5.185 -9.930 -2.676 1.00 0.00 C ATOM 84 O LYS A 9 4.255 -9.980 -1.871 1.00 0.00 O ATOM 85 CB LYS A 9 3.440 -10.028 -4.465 1.00 0.00 C ATOM 86 CG LYS A 9 3.083 -9.865 -5.932 1.00 0.00 C ATOM 87 CD LYS A 9 1.611 -9.537 -6.116 1.00 0.00 C ATOM 88 CE LYS A 9 1.218 -9.542 -7.585 1.00 0.00 C ATOM 89 NZ LYS A 9 -0.248 -9.731 -7.766 1.00 0.00 N ATOM 0 H LYS A 9 6.356 -10.661 -5.528 1.00 0.00 H new ATOM 0 HA LYS A 9 5.299 -8.955 -4.575 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.093 -11.002 -4.121 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.906 -9.276 -3.884 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.690 -9.072 -6.369 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.322 -10.783 -6.469 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.005 -10.263 -5.574 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.399 -8.559 -5.685 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.523 -8.602 -8.046 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.753 -10.339 -8.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.476 -9.729 -8.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.535 -10.639 -7.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.759 -8.957 -7.295 1.00 0.00 H new ATOM 103 N PRO A 10 6.467 -9.893 -2.285 1.00 0.00 N ATOM 104 CA PRO A 10 6.866 -9.908 -0.874 1.00 0.00 C ATOM 105 C PRO A 10 6.507 -8.611 -0.157 1.00 0.00 C ATOM 106 O PRO A 10 6.797 -8.444 1.028 1.00 0.00 O ATOM 107 CB PRO A 10 8.385 -10.082 -0.936 1.00 0.00 C ATOM 108 CG PRO A 10 8.775 -9.533 -2.265 1.00 0.00 C ATOM 109 CD PRO A 10 7.628 -9.832 -3.190 1.00 0.00 C ATOM 0 HA PRO A 10 6.356 -10.693 -0.315 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.878 -9.545 -0.126 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.668 -11.131 -0.842 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.959 -8.460 -2.205 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.695 -9.994 -2.623 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.508 -9.056 -3.946 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.774 -10.773 -3.720 1.00 0.00 H new ATOM 117 N PHE A 11 5.873 -7.695 -0.882 1.00 0.00 N ATOM 118 CA PHE A 11 5.475 -6.412 -0.314 1.00 0.00 C ATOM 119 C PHE A 11 3.959 -6.330 -0.164 1.00 0.00 C ATOM 120 O PHE A 11 3.217 -6.545 -1.122 1.00 0.00 O ATOM 121 CB PHE A 11 5.975 -5.264 -1.194 1.00 0.00 C ATOM 122 CG PHE A 11 7.460 -5.055 -1.121 1.00 0.00 C ATOM 123 CD1 PHE A 11 8.323 -5.869 -1.837 1.00 0.00 C ATOM 124 CD2 PHE A 11 7.994 -4.046 -0.335 1.00 0.00 C ATOM 125 CE1 PHE A 11 9.691 -5.679 -1.773 1.00 0.00 C ATOM 126 CE2 PHE A 11 9.360 -3.852 -0.267 1.00 0.00 C ATOM 127 CZ PHE A 11 10.210 -4.670 -0.986 1.00 0.00 C ATOM 0 H PHE A 11 5.624 -7.817 -1.864 1.00 0.00 H new ATOM 0 HA PHE A 11 5.925 -6.325 0.675 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.695 -5.461 -2.229 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.472 -4.344 -0.897 1.00 0.00 H new ATOM 0 HD1 PHE A 11 7.922 -6.661 -2.452 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.335 -3.404 0.231 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.353 -6.319 -2.338 1.00 0.00 H new ATOM 0 HE2 PHE A 11 9.763 -3.061 0.348 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.278 -4.521 -0.933 1.00 0.00 H new ATOM 137 N GLY A 12 3.505 -6.019 1.046 1.00 0.00 N ATOM 138 CA GLY A 12 2.080 -5.915 1.301 1.00 0.00 C ATOM 139 C GLY A 12 1.695 -4.579 1.904 1.00 0.00 C ATOM 140 O GLY A 12 2.465 -3.985 2.659 1.00 0.00 O ATOM 0 H GLY A 12 4.099 -5.837 1.855 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.536 -6.059 0.368 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.775 -6.716 1.975 1.00 0.00 H new ATOM 144 N CYS A 13 0.500 -4.104 1.570 1.00 0.00 N ATOM 145 CA CYS A 13 0.014 -2.828 2.082 1.00 0.00 C ATOM 146 C CYS A 13 -0.480 -2.971 3.519 1.00 0.00 C ATOM 147 O CYS A 13 -0.950 -4.035 3.922 1.00 0.00 O ATOM 148 CB CYS A 13 -1.114 -2.295 1.195 1.00 0.00 C ATOM 149 SG CYS A 13 -1.687 -0.626 1.645 1.00 0.00 S ATOM 0 H CYS A 13 -0.150 -4.583 0.947 1.00 0.00 H new ATOM 0 HA CYS A 13 0.843 -2.121 2.069 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.773 -2.284 0.160 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.958 -2.983 1.246 1.00 0.00 H new ATOM 154 N SER A 14 -0.368 -1.892 4.287 1.00 0.00 N ATOM 155 CA SER A 14 -0.799 -1.898 5.680 1.00 0.00 C ATOM 156 C SER A 14 -2.261 -1.479 5.798 1.00 0.00 C ATOM 157 O SER A 14 -2.996 -1.982 6.649 1.00 0.00 O ATOM 158 CB SER A 14 0.080 -0.963 6.512 1.00 0.00 C ATOM 159 OG SER A 14 -0.417 -0.835 7.833 1.00 0.00 O ATOM 0 H SER A 14 0.017 -1.003 3.968 1.00 0.00 H new ATOM 0 HA SER A 14 -0.698 -2.914 6.061 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.100 -1.347 6.540 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.121 0.018 6.039 1.00 0.00 H new ATOM 0 HG SER A 14 0.164 -0.233 8.344 1.00 0.00 H new ATOM 165 N CYS A 15 -2.676 -0.555 4.939 1.00 0.00 N ATOM 166 CA CYS A 15 -4.050 -0.066 4.946 1.00 0.00 C ATOM 167 C CYS A 15 -5.008 -1.129 4.420 1.00 0.00 C ATOM 168 O CYS A 15 -6.070 -1.364 4.997 1.00 0.00 O ATOM 169 CB CYS A 15 -4.166 1.205 4.103 1.00 0.00 C ATOM 170 SG CYS A 15 -3.636 2.708 4.957 1.00 0.00 S ATOM 0 H CYS A 15 -2.081 -0.129 4.229 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.322 0.164 5.976 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.569 1.084 3.199 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.202 1.326 3.787 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.570 3.690 4.107 1.00 0.00 H new ATOM 176 N CYS A 16 -4.628 -1.768 3.319 1.00 0.00 N ATOM 177 CA CYS A 16 -5.453 -2.805 2.712 1.00 0.00 C ATOM 178 C CYS A 16 -4.719 -4.143 2.693 1.00 0.00 C ATOM 179 O CYS A 16 -3.610 -4.261 3.213 1.00 0.00 O ATOM 180 CB CYS A 16 -5.845 -2.406 1.288 1.00 0.00 C ATOM 181 SG CYS A 16 -4.435 -2.238 0.148 1.00 0.00 S ATOM 0 H CYS A 16 -3.753 -1.585 2.828 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.356 -2.914 3.313 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.533 -3.151 0.890 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.385 -1.460 1.323 1.00 0.00 H new ATOM 186 N GLU A 17 -5.346 -5.148 2.089 1.00 0.00 N ATOM 187 CA GLU A 17 -4.752 -6.477 2.002 1.00 0.00 C ATOM 188 C GLU A 17 -4.168 -6.722 0.614 1.00 0.00 C ATOM 189 O GLU A 17 -4.107 -7.859 0.146 1.00 0.00 O ATOM 190 CB GLU A 17 -5.796 -7.548 2.325 1.00 0.00 C ATOM 191 CG GLU A 17 -6.309 -7.486 3.754 1.00 0.00 C ATOM 192 CD GLU A 17 -7.545 -8.339 3.967 1.00 0.00 C ATOM 193 OE1 GLU A 17 -7.398 -9.570 4.113 1.00 0.00 O ATOM 194 OE2 GLU A 17 -8.659 -7.775 3.988 1.00 0.00 O ATOM 0 H GLU A 17 -6.265 -5.067 1.653 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.945 -6.535 2.732 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.638 -7.441 1.641 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.362 -8.532 2.146 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.523 -7.816 4.433 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.538 -6.451 4.010 1.00 0.00 H new ATOM 201 N LYS A 18 -3.739 -5.648 -0.040 1.00 0.00 N ATOM 202 CA LYS A 18 -3.159 -5.744 -1.374 1.00 0.00 C ATOM 203 C LYS A 18 -1.644 -5.908 -1.297 1.00 0.00 C ATOM 204 O LYS A 18 -1.003 -5.413 -0.372 1.00 0.00 O ATOM 205 CB LYS A 18 -3.507 -4.501 -2.195 1.00 0.00 C ATOM 206 CG LYS A 18 -4.992 -4.355 -2.478 1.00 0.00 C ATOM 207 CD LYS A 18 -5.299 -3.046 -3.186 1.00 0.00 C ATOM 208 CE LYS A 18 -6.560 -3.151 -4.030 1.00 0.00 C ATOM 209 NZ LYS A 18 -7.768 -3.398 -3.194 1.00 0.00 N ATOM 0 H LYS A 18 -3.782 -4.700 0.333 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.578 -6.623 -1.863 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.158 -3.616 -1.664 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.967 -4.538 -3.141 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.330 -5.190 -3.092 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.548 -4.402 -1.542 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.418 -2.252 -2.449 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.457 -2.768 -3.820 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.694 -2.231 -4.599 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.447 -3.959 -4.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.609 -3.446 -3.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.659 -4.297 -2.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.881 -2.623 -2.510 1.00 0.00 H new ATOM 223 N ALA A 19 -1.079 -6.606 -2.278 1.00 0.00 N ATOM 224 CA ALA A 19 0.360 -6.831 -2.323 1.00 0.00 C ATOM 225 C ALA A 19 0.933 -6.450 -3.683 1.00 0.00 C ATOM 226 O ALA A 19 0.260 -6.568 -4.707 1.00 0.00 O ATOM 227 CB ALA A 19 0.677 -8.285 -2.003 1.00 0.00 C ATOM 0 H ALA A 19 -1.596 -7.025 -3.051 1.00 0.00 H new ATOM 0 HA ALA A 19 0.826 -6.195 -1.571 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.755 -8.439 -2.040 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.310 -8.526 -1.005 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.193 -8.932 -2.734 1.00 0.00 H new ATOM 233 N PHE A 20 2.181 -5.991 -3.688 1.00 0.00 N ATOM 234 CA PHE A 20 2.844 -5.590 -4.923 1.00 0.00 C ATOM 235 C PHE A 20 4.213 -6.252 -5.044 1.00 0.00 C ATOM 236 O PHE A 20 4.682 -6.908 -4.114 1.00 0.00 O ATOM 237 CB PHE A 20 2.994 -4.069 -4.976 1.00 0.00 C ATOM 238 CG PHE A 20 1.682 -3.336 -4.962 1.00 0.00 C ATOM 239 CD1 PHE A 20 0.984 -3.162 -3.778 1.00 0.00 C ATOM 240 CD2 PHE A 20 1.149 -2.821 -6.132 1.00 0.00 C ATOM 241 CE1 PHE A 20 -0.223 -2.489 -3.762 1.00 0.00 C ATOM 242 CE2 PHE A 20 -0.058 -2.147 -6.123 1.00 0.00 C ATOM 243 CZ PHE A 20 -0.744 -1.980 -4.936 1.00 0.00 C ATOM 0 H PHE A 20 2.753 -5.888 -2.850 1.00 0.00 H new ATOM 0 HA PHE A 20 2.227 -5.916 -5.760 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.593 -3.741 -4.127 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.543 -3.797 -5.877 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.388 -3.557 -2.857 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.683 -2.947 -7.062 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.758 -2.361 -2.833 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.464 -1.752 -7.043 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.686 -1.452 -4.926 1.00 0.00 H new ATOM 253 N SER A 21 4.849 -6.075 -6.198 1.00 0.00 N ATOM 254 CA SER A 21 6.163 -6.658 -6.444 1.00 0.00 C ATOM 255 C SER A 21 7.271 -5.684 -6.056 1.00 0.00 C ATOM 256 O SER A 21 8.209 -6.045 -5.346 1.00 0.00 O ATOM 257 CB SER A 21 6.304 -7.047 -7.917 1.00 0.00 C ATOM 258 OG SER A 21 7.320 -8.019 -8.093 1.00 0.00 O ATOM 0 H SER A 21 4.476 -5.533 -6.977 1.00 0.00 H new ATOM 0 HA SER A 21 6.257 -7.552 -5.828 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.355 -7.437 -8.286 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.536 -6.162 -8.509 1.00 0.00 H new ATOM 0 HG SER A 21 7.389 -8.252 -9.042 1.00 0.00 H new ATOM 264 N SER A 22 7.155 -4.447 -6.527 1.00 0.00 N ATOM 265 CA SER A 22 8.148 -3.420 -6.233 1.00 0.00 C ATOM 266 C SER A 22 7.604 -2.411 -5.227 1.00 0.00 C ATOM 267 O SER A 22 6.401 -2.358 -4.970 1.00 0.00 O ATOM 268 CB SER A 22 8.566 -2.702 -7.518 1.00 0.00 C ATOM 269 OG SER A 22 9.631 -1.800 -7.275 1.00 0.00 O ATOM 0 H SER A 22 6.383 -4.131 -7.114 1.00 0.00 H new ATOM 0 HA SER A 22 9.020 -3.907 -5.797 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.870 -3.435 -8.265 1.00 0.00 H new ATOM 0 HB3 SER A 22 7.714 -2.161 -7.930 1.00 0.00 H new ATOM 0 HG SER A 22 9.881 -1.355 -8.112 1.00 0.00 H new ATOM 275 N LYS A 23 8.499 -1.609 -4.660 1.00 0.00 N ATOM 276 CA LYS A 23 8.112 -0.599 -3.682 1.00 0.00 C ATOM 277 C LYS A 23 7.463 0.599 -4.366 1.00 0.00 C ATOM 278 O LYS A 23 6.407 1.070 -3.944 1.00 0.00 O ATOM 279 CB LYS A 23 9.333 -0.143 -2.879 1.00 0.00 C ATOM 280 CG LYS A 23 9.861 -1.198 -1.923 1.00 0.00 C ATOM 281 CD LYS A 23 10.493 -0.569 -0.692 1.00 0.00 C ATOM 282 CE LYS A 23 11.752 0.208 -1.048 1.00 0.00 C ATOM 283 NZ LYS A 23 12.544 0.564 0.162 1.00 0.00 N ATOM 0 H LYS A 23 9.498 -1.639 -4.861 1.00 0.00 H new ATOM 0 HA LYS A 23 7.385 -1.045 -3.003 1.00 0.00 H new ATOM 0 HB2 LYS A 23 10.127 0.139 -3.570 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.072 0.751 -2.312 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.046 -1.855 -1.619 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.597 -1.818 -2.435 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.776 0.098 -0.214 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.737 -1.347 0.031 1.00 0.00 H new ATOM 0 HE2 LYS A 23 12.367 -0.387 -1.723 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.479 1.117 -1.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 13.394 1.092 -0.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.966 1.153 0.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.827 -0.304 0.660 1.00 0.00 H new ATOM 297 N SER A 24 8.101 1.088 -5.425 1.00 0.00 N ATOM 298 CA SER A 24 7.586 2.234 -6.166 1.00 0.00 C ATOM 299 C SER A 24 6.087 2.093 -6.412 1.00 0.00 C ATOM 300 O SER A 24 5.326 3.045 -6.242 1.00 0.00 O ATOM 301 CB SER A 24 8.323 2.378 -7.499 1.00 0.00 C ATOM 302 OG SER A 24 8.283 3.717 -7.961 1.00 0.00 O ATOM 0 H SER A 24 8.975 0.709 -5.789 1.00 0.00 H new ATOM 0 HA SER A 24 7.755 3.129 -5.567 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.359 2.061 -7.381 1.00 0.00 H new ATOM 0 HB3 SER A 24 7.871 1.720 -8.241 1.00 0.00 H new ATOM 0 HG SER A 24 8.762 3.783 -8.813 1.00 0.00 H new ATOM 308 N TYR A 25 5.671 0.897 -6.814 1.00 0.00 N ATOM 309 CA TYR A 25 4.264 0.630 -7.087 1.00 0.00 C ATOM 310 C TYR A 25 3.436 0.710 -5.807 1.00 0.00 C ATOM 311 O TYR A 25 2.447 1.441 -5.738 1.00 0.00 O ATOM 312 CB TYR A 25 4.099 -0.749 -7.728 1.00 0.00 C ATOM 313 CG TYR A 25 4.299 -0.748 -9.226 1.00 0.00 C ATOM 314 CD1 TYR A 25 3.590 0.126 -10.041 1.00 0.00 C ATOM 315 CD2 TYR A 25 5.197 -1.621 -9.828 1.00 0.00 C ATOM 316 CE1 TYR A 25 3.769 0.131 -11.410 1.00 0.00 C ATOM 317 CE2 TYR A 25 5.383 -1.623 -11.197 1.00 0.00 C ATOM 318 CZ TYR A 25 4.667 -0.745 -11.984 1.00 0.00 C ATOM 319 OH TYR A 25 4.848 -0.745 -13.348 1.00 0.00 O ATOM 0 H TYR A 25 6.288 0.098 -6.958 1.00 0.00 H new ATOM 0 HA TYR A 25 3.904 1.391 -7.780 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.812 -1.438 -7.275 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.102 -1.128 -7.503 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.886 0.814 -9.596 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.759 -2.310 -9.215 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.209 0.817 -12.028 1.00 0.00 H new ATOM 0 HE2 TYR A 25 6.085 -2.308 -11.649 1.00 0.00 H new ATOM 0 HH TYR A 25 5.515 -1.421 -13.589 1.00 0.00 H new ATOM 329 N LEU A 26 3.848 -0.046 -4.796 1.00 0.00 N ATOM 330 CA LEU A 26 3.146 -0.062 -3.517 1.00 0.00 C ATOM 331 C LEU A 26 2.960 1.354 -2.981 1.00 0.00 C ATOM 332 O LEU A 26 1.851 1.754 -2.623 1.00 0.00 O ATOM 333 CB LEU A 26 3.915 -0.907 -2.501 1.00 0.00 C ATOM 334 CG LEU A 26 3.455 -0.793 -1.047 1.00 0.00 C ATOM 335 CD1 LEU A 26 2.015 -1.259 -0.905 1.00 0.00 C ATOM 336 CD2 LEU A 26 4.370 -1.596 -0.134 1.00 0.00 C ATOM 0 H LEU A 26 4.664 -0.656 -4.837 1.00 0.00 H new ATOM 0 HA LEU A 26 2.162 -0.503 -3.676 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.846 -1.952 -2.802 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.968 -0.630 -2.551 1.00 0.00 H new ATOM 0 HG LEU A 26 3.507 0.255 -0.750 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.705 -1.171 0.136 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.369 -0.641 -1.529 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.937 -2.300 -1.220 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.028 -1.503 0.897 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.350 -2.645 -0.430 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.388 -1.216 -0.214 1.00 0.00 H new ATOM 348 N LEU A 27 4.052 2.109 -2.929 1.00 0.00 N ATOM 349 CA LEU A 27 4.010 3.483 -2.439 1.00 0.00 C ATOM 350 C LEU A 27 2.930 4.285 -3.158 1.00 0.00 C ATOM 351 O LEU A 27 2.022 4.828 -2.529 1.00 0.00 O ATOM 352 CB LEU A 27 5.371 4.154 -2.627 1.00 0.00 C ATOM 353 CG LEU A 27 6.552 3.487 -1.921 1.00 0.00 C ATOM 354 CD1 LEU A 27 7.845 3.752 -2.677 1.00 0.00 C ATOM 355 CD2 LEU A 27 6.661 3.977 -0.485 1.00 0.00 C ATOM 0 H LEU A 27 4.977 1.793 -3.220 1.00 0.00 H new ATOM 0 HA LEU A 27 3.769 3.457 -1.376 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.588 4.196 -3.694 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.298 5.183 -2.276 1.00 0.00 H new ATOM 0 HG LEU A 27 6.380 2.411 -1.904 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.674 3.270 -2.160 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.765 3.351 -3.687 1.00 0.00 H new ATOM 0 HD13 LEU A 27 8.024 4.826 -2.727 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.507 3.492 0.002 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.810 5.057 -0.479 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.745 3.734 0.053 1.00 0.00 H new ATOM 367 N VAL A 28 3.035 4.354 -4.482 1.00 0.00 N ATOM 368 CA VAL A 28 2.066 5.087 -5.288 1.00 0.00 C ATOM 369 C VAL A 28 0.644 4.618 -5.000 1.00 0.00 C ATOM 370 O VAL A 28 -0.281 5.425 -4.906 1.00 0.00 O ATOM 371 CB VAL A 28 2.352 4.927 -6.793 1.00 0.00 C ATOM 372 CG1 VAL A 28 1.315 5.674 -7.617 1.00 0.00 C ATOM 373 CG2 VAL A 28 3.756 5.412 -7.122 1.00 0.00 C ATOM 0 H VAL A 28 3.781 3.911 -5.018 1.00 0.00 H new ATOM 0 HA VAL A 28 2.161 6.139 -5.017 1.00 0.00 H new ATOM 0 HB VAL A 28 2.288 3.869 -7.047 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.534 5.549 -8.677 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.324 5.276 -7.402 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.343 6.734 -7.363 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.942 5.292 -8.189 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.850 6.464 -6.854 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.484 4.828 -6.559 1.00 0.00 H new ATOM 383 N HIS A 29 0.477 3.307 -4.859 1.00 0.00 N ATOM 384 CA HIS A 29 -0.833 2.729 -4.580 1.00 0.00 C ATOM 385 C HIS A 29 -1.434 3.331 -3.313 1.00 0.00 C ATOM 386 O HIS A 29 -2.606 3.704 -3.288 1.00 0.00 O ATOM 387 CB HIS A 29 -0.724 1.211 -4.435 1.00 0.00 C ATOM 388 CG HIS A 29 -1.802 0.611 -3.585 1.00 0.00 C ATOM 389 ND1 HIS A 29 -3.094 0.422 -4.030 1.00 0.00 N ATOM 390 CD2 HIS A 29 -1.774 0.156 -2.311 1.00 0.00 C ATOM 391 CE1 HIS A 29 -3.814 -0.122 -3.065 1.00 0.00 C ATOM 392 NE2 HIS A 29 -3.036 -0.294 -2.011 1.00 0.00 N ATOM 0 H HIS A 29 1.232 2.625 -4.933 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.490 2.960 -5.418 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.758 0.756 -5.425 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.246 0.964 -4.004 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -3.439 0.664 -4.959 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.918 0.148 -1.652 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -4.860 -0.382 -3.127 1.00 0.00 H new ATOM 400 N GLN A 30 -0.622 3.421 -2.264 1.00 0.00 N ATOM 401 CA GLN A 30 -1.074 3.976 -0.994 1.00 0.00 C ATOM 402 C GLN A 30 -1.798 5.301 -1.206 1.00 0.00 C ATOM 403 O GLN A 30 -2.852 5.544 -0.618 1.00 0.00 O ATOM 404 CB GLN A 30 0.112 4.174 -0.048 1.00 0.00 C ATOM 405 CG GLN A 30 0.413 2.959 0.813 1.00 0.00 C ATOM 406 CD GLN A 30 1.883 2.841 1.164 1.00 0.00 C ATOM 407 OE1 GLN A 30 2.549 1.841 0.598 1.00 0.00 O flip ATOM 408 NE2 GLN A 30 2.415 3.641 1.934 1.00 0.00 N flip ATOM 0 H GLN A 30 0.352 3.117 -2.269 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.772 3.269 -0.546 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.997 4.421 -0.635 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.089 5.027 0.600 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.172 3.015 1.731 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.096 2.058 0.287 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.865 4.395 2.346 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.406 3.550 2.160 1.00 0.00 H new ATOM 417 N GLN A 31 -1.226 6.154 -2.049 1.00 0.00 N ATOM 418 CA GLN A 31 -1.817 7.456 -2.337 1.00 0.00 C ATOM 419 C GLN A 31 -3.337 7.359 -2.411 1.00 0.00 C ATOM 420 O GLN A 31 -4.051 8.214 -1.887 1.00 0.00 O ATOM 421 CB GLN A 31 -1.264 8.010 -3.651 1.00 0.00 C ATOM 422 CG GLN A 31 0.241 8.225 -3.636 1.00 0.00 C ATOM 423 CD GLN A 31 0.760 8.805 -4.937 1.00 0.00 C ATOM 424 OE1 GLN A 31 0.233 8.518 -6.012 1.00 0.00 O ATOM 425 NE2 GLN A 31 1.801 9.625 -4.846 1.00 0.00 N ATOM 0 H GLN A 31 -0.354 5.967 -2.545 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.554 8.135 -1.526 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.516 7.324 -4.460 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -1.756 8.957 -3.872 1.00 0.00 H new ATOM 0 HG2 GLN A 31 0.501 8.894 -2.815 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.738 7.275 -3.442 1.00 0.00 H new ATOM 0 HE21 GLN A 31 2.206 9.835 -3.934 1.00 0.00 H new ATOM 0 HE22 GLN A 31 2.195 10.044 -5.688 1.00 0.00 H new ATOM 434 N THR A 32 -3.827 6.311 -3.067 1.00 0.00 N ATOM 435 CA THR A 32 -5.262 6.103 -3.212 1.00 0.00 C ATOM 436 C THR A 32 -5.991 6.365 -1.899 1.00 0.00 C ATOM 437 O THR A 32 -7.019 7.043 -1.872 1.00 0.00 O ATOM 438 CB THR A 32 -5.578 4.671 -3.684 1.00 0.00 C ATOM 439 OG1 THR A 32 -5.144 3.725 -2.701 1.00 0.00 O ATOM 440 CG2 THR A 32 -4.898 4.377 -5.013 1.00 0.00 C ATOM 0 H THR A 32 -3.250 5.593 -3.506 1.00 0.00 H new ATOM 0 HA THR A 32 -5.609 6.811 -3.965 1.00 0.00 H new ATOM 0 HB THR A 32 -6.656 4.586 -3.819 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.302 3.315 -2.991 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.136 3.360 -5.326 1.00 0.00 H new ATOM 0 HG22 THR A 32 -5.252 5.081 -5.766 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.819 4.479 -4.900 1.00 0.00 H new ATOM 448 N HIS A 33 -5.452 5.825 -0.810 1.00 0.00 N ATOM 449 CA HIS A 33 -6.051 6.002 0.508 1.00 0.00 C ATOM 450 C HIS A 33 -6.042 7.473 0.915 1.00 0.00 C ATOM 451 O HIS A 33 -6.937 7.936 1.621 1.00 0.00 O ATOM 452 CB HIS A 33 -5.302 5.169 1.548 1.00 0.00 C ATOM 453 CG HIS A 33 -5.357 3.695 1.287 1.00 0.00 C ATOM 454 ND1 HIS A 33 -6.534 3.015 1.054 1.00 0.00 N ATOM 455 CD2 HIS A 33 -4.371 2.770 1.220 1.00 0.00 C ATOM 456 CE1 HIS A 33 -6.270 1.736 0.858 1.00 0.00 C ATOM 457 NE2 HIS A 33 -4.964 1.561 0.953 1.00 0.00 N ATOM 0 H HIS A 33 -4.602 5.261 -0.815 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.086 5.663 0.458 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.260 5.487 1.574 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.721 5.371 2.534 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -7.464 3.435 1.036 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.314 2.950 1.352 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.998 0.964 0.655 1.00 0.00 H new ATOM 465 N ALA A 34 -5.025 8.200 0.466 1.00 0.00 N ATOM 466 CA ALA A 34 -4.901 9.618 0.783 1.00 0.00 C ATOM 467 C ALA A 34 -5.759 10.466 -0.150 1.00 0.00 C ATOM 468 O ALA A 34 -5.528 11.665 -0.300 1.00 0.00 O ATOM 469 CB ALA A 34 -3.445 10.051 0.703 1.00 0.00 C ATOM 0 H ALA A 34 -4.275 7.831 -0.118 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.259 9.770 1.801 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -3.367 11.112 0.942 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.854 9.474 1.415 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.069 9.878 -0.305 1.00 0.00 H new ATOM 475 N GLU A 35 -6.748 9.834 -0.775 1.00 0.00 N ATOM 476 CA GLU A 35 -7.638 10.532 -1.695 1.00 0.00 C ATOM 477 C GLU A 35 -8.956 10.888 -1.012 1.00 0.00 C ATOM 478 O GLU A 35 -9.623 11.850 -1.392 1.00 0.00 O ATOM 479 CB GLU A 35 -7.908 9.671 -2.931 1.00 0.00 C ATOM 480 CG GLU A 35 -6.686 9.470 -3.811 1.00 0.00 C ATOM 481 CD GLU A 35 -7.020 8.791 -5.125 1.00 0.00 C ATOM 482 OE1 GLU A 35 -7.566 7.668 -5.092 1.00 0.00 O ATOM 483 OE2 GLU A 35 -6.735 9.383 -6.188 1.00 0.00 O ATOM 0 H GLU A 35 -6.953 8.841 -0.661 1.00 0.00 H new ATOM 0 HA GLU A 35 -7.148 11.455 -2.004 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -8.279 8.697 -2.611 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -8.698 10.135 -3.521 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -6.225 10.437 -4.013 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.950 8.872 -3.274 1.00 0.00 H new ATOM 490 N GLU A 36 -9.323 10.105 -0.003 1.00 0.00 N ATOM 491 CA GLU A 36 -10.560 10.337 0.732 1.00 0.00 C ATOM 492 C GLU A 36 -10.321 11.259 1.925 1.00 0.00 C ATOM 493 O GLU A 36 -10.988 11.149 2.954 1.00 0.00 O ATOM 494 CB GLU A 36 -11.152 9.009 1.211 1.00 0.00 C ATOM 495 CG GLU A 36 -10.193 8.184 2.052 1.00 0.00 C ATOM 496 CD GLU A 36 -10.866 6.992 2.704 1.00 0.00 C ATOM 497 OE1 GLU A 36 -11.908 7.188 3.364 1.00 0.00 O ATOM 498 OE2 GLU A 36 -10.351 5.864 2.555 1.00 0.00 O ATOM 0 H GLU A 36 -8.781 9.305 0.324 1.00 0.00 H new ATOM 0 HA GLU A 36 -11.267 10.820 0.058 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -12.051 9.211 1.793 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -11.458 8.423 0.344 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -9.373 7.835 1.424 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.756 8.817 2.824 1.00 0.00 H new ATOM 505 N LYS A 37 -9.363 12.168 1.778 1.00 0.00 N ATOM 506 CA LYS A 37 -9.034 13.111 2.841 1.00 0.00 C ATOM 507 C LYS A 37 -9.227 12.473 4.213 1.00 0.00 C ATOM 508 O LYS A 37 -9.946 12.990 5.069 1.00 0.00 O ATOM 509 CB LYS A 37 -9.901 14.367 2.724 1.00 0.00 C ATOM 510 CG LYS A 37 -9.680 15.141 1.436 1.00 0.00 C ATOM 511 CD LYS A 37 -10.560 14.618 0.313 1.00 0.00 C ATOM 512 CE LYS A 37 -10.083 15.112 -1.045 1.00 0.00 C ATOM 513 NZ LYS A 37 -10.264 16.583 -1.194 1.00 0.00 N ATOM 0 H LYS A 37 -8.801 12.272 0.933 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.986 13.390 2.733 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -10.951 14.081 2.791 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -9.694 15.021 3.571 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.892 16.197 1.604 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.633 15.069 1.142 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.559 13.528 0.326 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.589 14.938 0.477 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.030 14.861 -1.174 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.633 14.597 -1.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.927 16.881 -2.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.272 16.820 -1.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.719 17.076 -0.458 1.00 0.00 H new ATOM 527 N PRO A 38 -8.570 11.325 4.431 1.00 0.00 N ATOM 528 CA PRO A 38 -8.652 10.593 5.698 1.00 0.00 C ATOM 529 C PRO A 38 -7.949 11.325 6.837 1.00 0.00 C ATOM 530 O PRO A 38 -7.875 10.822 7.958 1.00 0.00 O ATOM 531 CB PRO A 38 -7.942 9.272 5.392 1.00 0.00 C ATOM 532 CG PRO A 38 -7.010 9.593 4.275 1.00 0.00 C ATOM 533 CD PRO A 38 -7.695 10.651 3.456 1.00 0.00 C ATOM 0 HA PRO A 38 -9.682 10.471 6.032 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -7.403 8.901 6.264 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -8.653 8.498 5.104 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -6.054 9.952 4.656 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -6.802 8.708 3.674 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -6.979 11.343 3.014 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.267 10.217 2.636 1.00 0.00 H new ATOM 541 N SER A 39 -7.435 12.514 6.541 1.00 0.00 N ATOM 542 CA SER A 39 -6.734 13.314 7.539 1.00 0.00 C ATOM 543 C SER A 39 -7.354 13.123 8.920 1.00 0.00 C ATOM 544 O SER A 39 -8.574 13.037 9.059 1.00 0.00 O ATOM 545 CB SER A 39 -6.767 14.794 7.153 1.00 0.00 C ATOM 546 OG SER A 39 -6.102 15.014 5.921 1.00 0.00 O ATOM 0 H SER A 39 -7.491 12.945 5.618 1.00 0.00 H new ATOM 0 HA SER A 39 -5.697 12.979 7.575 1.00 0.00 H new ATOM 0 HB2 SER A 39 -7.801 15.130 7.077 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.295 15.388 7.936 1.00 0.00 H new ATOM 0 HG SER A 39 -6.138 15.967 5.695 1.00 0.00 H new ATOM 552 N GLY A 40 -6.504 13.059 9.940 1.00 0.00 N ATOM 553 CA GLY A 40 -6.985 12.879 11.297 1.00 0.00 C ATOM 554 C GLY A 40 -7.795 14.062 11.787 1.00 0.00 C ATOM 555 O GLY A 40 -8.182 14.940 11.014 1.00 0.00 O ATOM 0 H GLY A 40 -5.490 13.129 9.851 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.597 11.978 11.346 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.136 12.724 11.962 1.00 0.00 H new ATOM 559 N PRO A 41 -8.066 14.097 13.100 1.00 0.00 N ATOM 560 CA PRO A 41 -8.839 15.176 13.721 1.00 0.00 C ATOM 561 C PRO A 41 -8.077 16.497 13.744 1.00 0.00 C ATOM 562 O PRO A 41 -6.990 16.607 13.176 1.00 0.00 O ATOM 563 CB PRO A 41 -9.074 14.670 15.146 1.00 0.00 C ATOM 564 CG PRO A 41 -7.950 13.727 15.403 1.00 0.00 C ATOM 565 CD PRO A 41 -7.637 13.085 14.080 1.00 0.00 C ATOM 0 HA PRO A 41 -9.757 15.387 13.172 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -9.074 15.491 15.863 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -10.038 14.170 15.235 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -7.081 14.254 15.796 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -8.231 12.978 16.143 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -6.575 12.858 13.985 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -8.176 12.147 13.951 1.00 0.00 H new ATOM 573 N SER A 42 -8.652 17.496 14.405 1.00 0.00 N ATOM 574 CA SER A 42 -8.028 18.810 14.499 1.00 0.00 C ATOM 575 C SER A 42 -7.820 19.413 13.113 1.00 0.00 C ATOM 576 O SER A 42 -6.773 19.993 12.826 1.00 0.00 O ATOM 577 CB SER A 42 -6.688 18.711 15.230 1.00 0.00 C ATOM 578 OG SER A 42 -6.872 18.333 16.583 1.00 0.00 O ATOM 0 H SER A 42 -9.550 17.420 14.884 1.00 0.00 H new ATOM 0 HA SER A 42 -8.695 19.462 15.064 1.00 0.00 H new ATOM 0 HB2 SER A 42 -6.050 17.983 14.729 1.00 0.00 H new ATOM 0 HB3 SER A 42 -6.173 19.671 15.184 1.00 0.00 H new ATOM 0 HG SER A 42 -6.001 18.275 17.028 1.00 0.00 H new ATOM 584 N SER A 43 -8.827 19.272 12.256 1.00 0.00 N ATOM 585 CA SER A 43 -8.754 19.799 10.898 1.00 0.00 C ATOM 586 C SER A 43 -9.672 21.007 10.735 1.00 0.00 C ATOM 587 O SER A 43 -9.360 21.942 9.998 1.00 0.00 O ATOM 588 CB SER A 43 -9.134 18.715 9.887 1.00 0.00 C ATOM 589 OG SER A 43 -10.385 18.132 10.210 1.00 0.00 O ATOM 0 H SER A 43 -9.702 18.798 12.478 1.00 0.00 H new ATOM 0 HA SER A 43 -7.728 20.116 10.711 1.00 0.00 H new ATOM 0 HB2 SER A 43 -9.177 19.146 8.887 1.00 0.00 H new ATOM 0 HB3 SER A 43 -8.364 17.944 9.869 1.00 0.00 H new ATOM 0 HG SER A 43 -10.606 17.444 9.548 1.00 0.00 H new ATOM 595 N GLY A 44 -10.806 20.980 11.428 1.00 0.00 N ATOM 596 CA GLY A 44 -11.752 22.077 11.347 1.00 0.00 C ATOM 597 C GLY A 44 -13.167 21.649 11.682 1.00 0.00 C ATOM 598 O GLY A 44 -13.345 20.808 12.562 1.00 0.00 O ATOM 0 H GLY A 44 -11.086 20.217 12.044 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -11.444 22.869 12.030 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -11.731 22.497 10.341 1.00 0.00 H new TER 602 GLY A 44 HETATM 603 ZN ZN A 201 -3.492 -0.108 0.266 1.00 0.00 ZN