USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=18 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 Set 1.1: A 21 SER OG : rot 180:sc= -0.0153 USER MOD Set 1.2: A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -174:sc= -1.64! (180deg=-1.66!) 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 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 156:sc= -0.0743 (180deg=-0.463) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -161:sc= -0.104 (180deg=-0.398) USER MOD Single : A 23 LYS NZ :NH3+ -156:sc= -0.0879 (180deg=-0.496) USER MOD Single : A 24 SER OG : rot 180:sc= -0.221 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.454 X(o=-0.45,f=-0.045) USER MOD Single : A 31 GLN : amide:sc= -1.1 K(o=-1.1,f=-3.9!) USER MOD Single : A 32 THR OG1 : rot -72:sc= 1.05 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 23:sc= 0.518 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.926 -16.034 -3.776 1.00 0.00 N ATOM 2 CA GLY A 1 -2.264 -15.565 -3.464 1.00 0.00 C ATOM 3 C GLY A 1 -2.732 -16.017 -2.096 1.00 0.00 C ATOM 4 O GLY A 1 -1.967 -16.609 -1.334 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.612 -15.616 -4.675 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.273 -15.752 -3.017 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.932 -17.071 -3.860 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.284 -14.476 -3.510 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.959 -15.929 -4.221 1.00 0.00 H new ATOM 8 N SER A 2 -3.993 -15.738 -1.781 1.00 0.00 N ATOM 9 CA SER A 2 -4.561 -16.115 -0.492 1.00 0.00 C ATOM 10 C SER A 2 -4.016 -17.464 -0.032 1.00 0.00 C ATOM 11 O SER A 2 -3.582 -17.614 1.110 1.00 0.00 O ATOM 12 CB SER A 2 -6.087 -16.173 -0.581 1.00 0.00 C ATOM 13 OG SER A 2 -6.661 -16.452 0.685 1.00 0.00 O ATOM 0 H SER A 2 -4.641 -15.252 -2.401 1.00 0.00 H new ATOM 0 HA SER A 2 -4.275 -15.358 0.239 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.469 -15.223 -0.956 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.384 -16.941 -1.296 1.00 0.00 H new ATOM 0 HG SER A 2 -7.637 -16.482 0.602 1.00 0.00 H new ATOM 19 N SER A 3 -4.041 -18.443 -0.931 1.00 0.00 N ATOM 20 CA SER A 3 -3.553 -19.781 -0.618 1.00 0.00 C ATOM 21 C SER A 3 -2.995 -20.461 -1.864 1.00 0.00 C ATOM 22 O SER A 3 -3.732 -20.773 -2.798 1.00 0.00 O ATOM 23 CB SER A 3 -4.677 -20.630 -0.020 1.00 0.00 C ATOM 24 OG SER A 3 -4.159 -21.626 0.845 1.00 0.00 O ATOM 0 H SER A 3 -4.394 -18.335 -1.882 1.00 0.00 H new ATOM 0 HA SER A 3 -2.750 -19.686 0.113 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.367 -19.990 0.529 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.247 -21.100 -0.821 1.00 0.00 H new ATOM 0 HG SER A 3 -4.897 -22.154 1.215 1.00 0.00 H new ATOM 30 N GLY A 4 -1.685 -20.689 -1.870 1.00 0.00 N ATOM 31 CA GLY A 4 -1.048 -21.330 -3.005 1.00 0.00 C ATOM 32 C GLY A 4 -0.777 -20.363 -4.140 1.00 0.00 C ATOM 33 O GLY A 4 -1.001 -19.160 -4.007 1.00 0.00 O ATOM 0 H GLY A 4 -1.054 -20.441 -1.108 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.109 -21.781 -2.684 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.683 -22.139 -3.365 1.00 0.00 H new ATOM 37 N SER A 5 -0.290 -20.889 -5.260 1.00 0.00 N ATOM 38 CA SER A 5 0.018 -20.063 -6.421 1.00 0.00 C ATOM 39 C SER A 5 0.539 -18.694 -5.992 1.00 0.00 C ATOM 40 O SER A 5 0.174 -17.670 -6.568 1.00 0.00 O ATOM 41 CB SER A 5 -1.224 -19.895 -7.299 1.00 0.00 C ATOM 42 OG SER A 5 -1.639 -21.138 -7.838 1.00 0.00 O ATOM 0 H SER A 5 -0.101 -21.883 -5.387 1.00 0.00 H new ATOM 0 HA SER A 5 0.796 -20.565 -6.996 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.033 -19.462 -6.711 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.009 -19.197 -8.109 1.00 0.00 H new ATOM 0 HG SER A 5 -2.435 -21.004 -8.394 1.00 0.00 H new ATOM 48 N SER A 6 1.395 -18.687 -4.975 1.00 0.00 N ATOM 49 CA SER A 6 1.965 -17.445 -4.465 1.00 0.00 C ATOM 50 C SER A 6 2.861 -16.788 -5.510 1.00 0.00 C ATOM 51 O SER A 6 3.539 -17.469 -6.279 1.00 0.00 O ATOM 52 CB SER A 6 2.764 -17.713 -3.188 1.00 0.00 C ATOM 53 OG SER A 6 3.135 -16.501 -2.555 1.00 0.00 O ATOM 0 H SER A 6 1.709 -19.527 -4.488 1.00 0.00 H new ATOM 0 HA SER A 6 1.144 -16.765 -4.237 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.169 -18.317 -2.503 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.657 -18.290 -3.428 1.00 0.00 H new ATOM 0 HG SER A 6 3.643 -16.699 -1.741 1.00 0.00 H new ATOM 59 N GLY A 7 2.857 -15.459 -5.532 1.00 0.00 N ATOM 60 CA GLY A 7 3.673 -14.731 -6.486 1.00 0.00 C ATOM 61 C GLY A 7 4.960 -14.216 -5.875 1.00 0.00 C ATOM 62 O GLY A 7 5.377 -14.675 -4.812 1.00 0.00 O ATOM 0 H GLY A 7 2.303 -14.874 -4.906 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.909 -15.382 -7.328 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.101 -13.892 -6.882 1.00 0.00 H new ATOM 66 N GLU A 8 5.593 -13.260 -6.549 1.00 0.00 N ATOM 67 CA GLU A 8 6.843 -12.685 -6.065 1.00 0.00 C ATOM 68 C GLU A 8 6.626 -11.262 -5.558 1.00 0.00 C ATOM 69 O GLU A 8 7.426 -10.366 -5.828 1.00 0.00 O ATOM 70 CB GLU A 8 7.895 -12.688 -7.176 1.00 0.00 C ATOM 71 CG GLU A 8 7.447 -11.973 -8.440 1.00 0.00 C ATOM 72 CD GLU A 8 8.385 -12.211 -9.608 1.00 0.00 C ATOM 73 OE1 GLU A 8 9.004 -13.295 -9.659 1.00 0.00 O ATOM 74 OE2 GLU A 8 8.500 -11.315 -10.470 1.00 0.00 O ATOM 0 H GLU A 8 5.261 -12.868 -7.430 1.00 0.00 H new ATOM 0 HA GLU A 8 7.199 -13.297 -5.236 1.00 0.00 H new ATOM 0 HB2 GLU A 8 8.805 -12.216 -6.805 1.00 0.00 H new ATOM 0 HB3 GLU A 8 8.148 -13.719 -7.422 1.00 0.00 H new ATOM 0 HG2 GLU A 8 6.446 -12.310 -8.708 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.381 -10.903 -8.244 1.00 0.00 H new ATOM 81 N LYS A 9 5.538 -11.061 -4.822 1.00 0.00 N ATOM 82 CA LYS A 9 5.215 -9.749 -4.276 1.00 0.00 C ATOM 83 C LYS A 9 5.119 -9.801 -2.754 1.00 0.00 C ATOM 84 O LYS A 9 4.034 -9.753 -2.175 1.00 0.00 O ATOM 85 CB LYS A 9 3.897 -9.240 -4.863 1.00 0.00 C ATOM 86 CG LYS A 9 2.820 -10.307 -4.958 1.00 0.00 C ATOM 87 CD LYS A 9 1.439 -9.694 -5.116 1.00 0.00 C ATOM 88 CE LYS A 9 1.127 -9.394 -6.574 1.00 0.00 C ATOM 89 NZ LYS A 9 0.994 -10.639 -7.381 1.00 0.00 N ATOM 0 H LYS A 9 4.865 -11.791 -4.590 1.00 0.00 H new ATOM 0 HA LYS A 9 6.017 -9.063 -4.549 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.529 -8.418 -4.249 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.084 -8.835 -5.858 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.028 -10.960 -5.805 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.843 -10.929 -4.063 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.689 -10.376 -4.715 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.379 -8.775 -4.533 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.202 -8.820 -6.637 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.917 -8.772 -6.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.407 -10.449 -8.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.936 -10.959 -7.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.546 -11.380 -6.805 1.00 0.00 H new ATOM 103 N PRO A 10 6.280 -9.901 -2.090 1.00 0.00 N ATOM 104 CA PRO A 10 6.353 -9.960 -0.628 1.00 0.00 C ATOM 105 C PRO A 10 5.981 -8.633 0.025 1.00 0.00 C ATOM 106 O PRO A 10 5.836 -8.549 1.245 1.00 0.00 O ATOM 107 CB PRO A 10 7.822 -10.294 -0.359 1.00 0.00 C ATOM 108 CG PRO A 10 8.551 -9.789 -1.556 1.00 0.00 C ATOM 109 CD PRO A 10 7.611 -9.963 -2.717 1.00 0.00 C ATOM 0 HA PRO A 10 5.654 -10.687 -0.214 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.177 -9.813 0.553 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.967 -11.367 -0.231 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.828 -8.742 -1.431 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.474 -10.346 -1.714 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.742 -9.177 -3.461 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.772 -10.914 -3.225 1.00 0.00 H new ATOM 117 N PHE A 11 5.826 -7.598 -0.794 1.00 0.00 N ATOM 118 CA PHE A 11 5.471 -6.275 -0.296 1.00 0.00 C ATOM 119 C PHE A 11 3.958 -6.133 -0.158 1.00 0.00 C ATOM 120 O PHE A 11 3.237 -6.059 -1.153 1.00 0.00 O ATOM 121 CB PHE A 11 6.013 -5.192 -1.232 1.00 0.00 C ATOM 122 CG PHE A 11 7.472 -5.349 -1.549 1.00 0.00 C ATOM 123 CD1 PHE A 11 7.895 -6.273 -2.490 1.00 0.00 C ATOM 124 CD2 PHE A 11 8.422 -4.572 -0.905 1.00 0.00 C ATOM 125 CE1 PHE A 11 9.237 -6.420 -2.785 1.00 0.00 C ATOM 126 CE2 PHE A 11 9.766 -4.715 -1.195 1.00 0.00 C ATOM 127 CZ PHE A 11 10.174 -5.640 -2.136 1.00 0.00 C ATOM 0 H PHE A 11 5.941 -7.650 -1.806 1.00 0.00 H new ATOM 0 HA PHE A 11 5.921 -6.153 0.689 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.444 -5.208 -2.161 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.852 -4.215 -0.776 1.00 0.00 H new ATOM 0 HD1 PHE A 11 7.167 -6.886 -3.000 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.109 -3.847 -0.169 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.553 -7.144 -3.522 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.497 -4.104 -0.686 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.224 -5.753 -2.364 1.00 0.00 H new ATOM 137 N GLY A 12 3.483 -6.097 1.083 1.00 0.00 N ATOM 138 CA GLY A 12 2.059 -5.965 1.330 1.00 0.00 C ATOM 139 C GLY A 12 1.712 -4.678 2.049 1.00 0.00 C ATOM 140 O GLY A 12 2.343 -4.324 3.046 1.00 0.00 O ATOM 0 H GLY A 12 4.059 -6.157 1.922 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.524 -6.003 0.381 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.716 -6.813 1.923 1.00 0.00 H new ATOM 144 N CYS A 13 0.705 -3.972 1.544 1.00 0.00 N ATOM 145 CA CYS A 13 0.275 -2.715 2.143 1.00 0.00 C ATOM 146 C CYS A 13 -0.094 -2.910 3.611 1.00 0.00 C ATOM 147 O CYS A 13 -0.320 -4.033 4.061 1.00 0.00 O ATOM 148 CB CYS A 13 -0.919 -2.142 1.377 1.00 0.00 C ATOM 149 SG CYS A 13 -1.314 -0.415 1.799 1.00 0.00 S ATOM 0 H CYS A 13 0.172 -4.250 0.720 1.00 0.00 H new ATOM 0 HA CYS A 13 1.106 -2.012 2.086 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.716 -2.206 0.308 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.794 -2.762 1.573 1.00 0.00 H new ATOM 154 N SER A 14 -0.154 -1.808 4.352 1.00 0.00 N ATOM 155 CA SER A 14 -0.493 -1.857 5.769 1.00 0.00 C ATOM 156 C SER A 14 -1.977 -1.576 5.983 1.00 0.00 C ATOM 157 O SER A 14 -2.626 -2.207 6.818 1.00 0.00 O ATOM 158 CB SER A 14 0.347 -0.846 6.552 1.00 0.00 C ATOM 159 OG SER A 14 0.160 0.467 6.053 1.00 0.00 O ATOM 0 H SER A 14 0.028 -0.870 3.994 1.00 0.00 H new ATOM 0 HA SER A 14 -0.275 -2.860 6.134 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.073 -0.880 7.607 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.401 -1.116 6.487 1.00 0.00 H new ATOM 0 HG SER A 14 0.706 1.095 6.571 1.00 0.00 H new ATOM 165 N CYS A 15 -2.508 -0.624 5.223 1.00 0.00 N ATOM 166 CA CYS A 15 -3.916 -0.257 5.329 1.00 0.00 C ATOM 167 C CYS A 15 -4.808 -1.353 4.757 1.00 0.00 C ATOM 168 O CYS A 15 -5.847 -1.685 5.328 1.00 0.00 O ATOM 169 CB CYS A 15 -4.176 1.062 4.601 1.00 0.00 C ATOM 170 SG CYS A 15 -5.597 1.985 5.231 1.00 0.00 S ATOM 0 H CYS A 15 -1.985 -0.093 4.527 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.156 -0.134 6.385 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.287 1.688 4.677 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.331 0.856 3.542 1.00 0.00 H new ATOM 0 HG CYS A 15 -5.735 3.086 4.553 1.00 0.00 H new ATOM 176 N CYS A 16 -4.397 -1.912 3.623 1.00 0.00 N ATOM 177 CA CYS A 16 -5.159 -2.970 2.971 1.00 0.00 C ATOM 178 C CYS A 16 -4.359 -4.269 2.927 1.00 0.00 C ATOM 179 O CYS A 16 -3.247 -4.342 3.448 1.00 0.00 O ATOM 180 CB CYS A 16 -5.545 -2.548 1.552 1.00 0.00 C ATOM 181 SG CYS A 16 -4.123 -2.212 0.463 1.00 0.00 S ATOM 0 H CYS A 16 -3.540 -1.649 3.137 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.065 -3.142 3.552 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.154 -3.333 1.104 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.166 -1.654 1.607 1.00 0.00 H new ATOM 186 N GLU A 17 -4.935 -5.291 2.302 1.00 0.00 N ATOM 187 CA GLU A 17 -4.276 -6.587 2.191 1.00 0.00 C ATOM 188 C GLU A 17 -3.721 -6.796 0.785 1.00 0.00 C ATOM 189 O GLU A 17 -3.568 -7.929 0.328 1.00 0.00 O ATOM 190 CB GLU A 17 -5.253 -7.712 2.539 1.00 0.00 C ATOM 191 CG GLU A 17 -6.443 -7.797 1.598 1.00 0.00 C ATOM 192 CD GLU A 17 -7.483 -8.798 2.062 1.00 0.00 C ATOM 193 OE1 GLU A 17 -8.282 -8.451 2.957 1.00 0.00 O ATOM 194 OE2 GLU A 17 -7.499 -9.928 1.530 1.00 0.00 O ATOM 0 H GLU A 17 -5.856 -5.247 1.865 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.446 -6.606 2.897 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.720 -8.663 2.524 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.615 -7.566 3.557 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.904 -6.813 1.512 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.095 -8.075 0.603 1.00 0.00 H new ATOM 201 N LYS A 18 -3.422 -5.696 0.104 1.00 0.00 N ATOM 202 CA LYS A 18 -2.883 -5.756 -1.250 1.00 0.00 C ATOM 203 C LYS A 18 -1.370 -5.947 -1.225 1.00 0.00 C ATOM 204 O LYS A 18 -0.702 -5.565 -0.265 1.00 0.00 O ATOM 205 CB LYS A 18 -3.235 -4.481 -2.019 1.00 0.00 C ATOM 206 CG LYS A 18 -4.718 -4.339 -2.316 1.00 0.00 C ATOM 207 CD LYS A 18 -4.982 -3.226 -3.316 1.00 0.00 C ATOM 208 CE LYS A 18 -6.438 -3.206 -3.755 1.00 0.00 C ATOM 209 NZ LYS A 18 -6.820 -4.457 -4.467 1.00 0.00 N ATOM 0 H LYS A 18 -3.544 -4.751 0.467 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.331 -6.612 -1.755 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.904 -3.617 -1.443 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.682 -4.469 -2.958 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.103 -5.280 -2.708 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.257 -4.134 -1.391 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.722 -2.266 -2.871 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.340 -3.358 -4.187 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.078 -3.075 -2.883 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.609 -2.350 -4.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.684 -4.291 -5.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.050 -4.743 -5.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.993 -5.212 -3.773 1.00 0.00 H new ATOM 223 N ALA A 19 -0.835 -6.539 -2.288 1.00 0.00 N ATOM 224 CA ALA A 19 0.600 -6.776 -2.390 1.00 0.00 C ATOM 225 C ALA A 19 1.121 -6.408 -3.775 1.00 0.00 C ATOM 226 O ALA A 19 0.409 -6.536 -4.771 1.00 0.00 O ATOM 227 CB ALA A 19 0.918 -8.230 -2.073 1.00 0.00 C ATOM 0 H ALA A 19 -1.374 -6.863 -3.091 1.00 0.00 H new ATOM 0 HA ALA A 19 1.101 -6.138 -1.662 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.993 -8.393 -2.153 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.590 -8.462 -1.060 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.399 -8.878 -2.779 1.00 0.00 H new ATOM 233 N PHE A 20 2.367 -5.950 -3.831 1.00 0.00 N ATOM 234 CA PHE A 20 2.983 -5.561 -5.094 1.00 0.00 C ATOM 235 C PHE A 20 4.377 -6.166 -5.228 1.00 0.00 C ATOM 236 O PHE A 20 5.050 -6.428 -4.231 1.00 0.00 O ATOM 237 CB PHE A 20 3.063 -4.037 -5.200 1.00 0.00 C ATOM 238 CG PHE A 20 1.731 -3.356 -5.061 1.00 0.00 C ATOM 239 CD1 PHE A 20 1.239 -3.016 -3.811 1.00 0.00 C ATOM 240 CD2 PHE A 20 0.972 -3.055 -6.180 1.00 0.00 C ATOM 241 CE1 PHE A 20 0.014 -2.390 -3.681 1.00 0.00 C ATOM 242 CE2 PHE A 20 -0.254 -2.428 -6.056 1.00 0.00 C ATOM 243 CZ PHE A 20 -0.733 -2.094 -4.804 1.00 0.00 C ATOM 0 H PHE A 20 2.970 -5.839 -3.016 1.00 0.00 H new ATOM 0 HA PHE A 20 2.362 -5.942 -5.905 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.736 -3.662 -4.429 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.500 -3.770 -6.162 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.819 -3.243 -2.929 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.342 -3.313 -7.161 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.359 -2.132 -2.701 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.836 -2.200 -6.936 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.689 -1.603 -4.704 1.00 0.00 H new ATOM 253 N SER A 21 4.804 -6.385 -6.468 1.00 0.00 N ATOM 254 CA SER A 21 6.117 -6.962 -6.733 1.00 0.00 C ATOM 255 C SER A 21 7.226 -5.984 -6.358 1.00 0.00 C ATOM 256 O SER A 21 8.226 -6.366 -5.750 1.00 0.00 O ATOM 257 CB SER A 21 6.239 -7.349 -8.208 1.00 0.00 C ATOM 258 OG SER A 21 6.116 -6.212 -9.045 1.00 0.00 O ATOM 0 H SER A 21 4.260 -6.172 -7.304 1.00 0.00 H new ATOM 0 HA SER A 21 6.224 -7.857 -6.120 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.201 -7.831 -8.383 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.468 -8.076 -8.461 1.00 0.00 H new ATOM 0 HG SER A 21 6.199 -6.485 -9.982 1.00 0.00 H new ATOM 264 N SER A 22 7.042 -4.721 -6.727 1.00 0.00 N ATOM 265 CA SER A 22 8.028 -3.687 -6.434 1.00 0.00 C ATOM 266 C SER A 22 7.511 -2.731 -5.363 1.00 0.00 C ATOM 267 O SER A 22 6.318 -2.704 -5.062 1.00 0.00 O ATOM 268 CB SER A 22 8.376 -2.909 -7.704 1.00 0.00 C ATOM 269 OG SER A 22 8.874 -3.773 -8.711 1.00 0.00 O ATOM 0 H SER A 22 6.219 -4.388 -7.230 1.00 0.00 H new ATOM 0 HA SER A 22 8.928 -4.174 -6.058 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.490 -2.390 -8.071 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.120 -2.146 -7.475 1.00 0.00 H new ATOM 0 HG SER A 22 9.087 -3.252 -9.513 1.00 0.00 H new ATOM 275 N LYS A 23 8.419 -1.947 -4.791 1.00 0.00 N ATOM 276 CA LYS A 23 8.058 -0.987 -3.755 1.00 0.00 C ATOM 277 C LYS A 23 7.391 0.243 -4.362 1.00 0.00 C ATOM 278 O LYS A 23 6.297 0.633 -3.953 1.00 0.00 O ATOM 279 CB LYS A 23 9.298 -0.569 -2.963 1.00 0.00 C ATOM 280 CG LYS A 23 9.575 -1.450 -1.757 1.00 0.00 C ATOM 281 CD LYS A 23 8.826 -0.964 -0.527 1.00 0.00 C ATOM 282 CE LYS A 23 9.565 0.172 0.162 1.00 0.00 C ATOM 283 NZ LYS A 23 10.870 -0.275 0.724 1.00 0.00 N ATOM 0 H LYS A 23 9.411 -1.958 -5.028 1.00 0.00 H new ATOM 0 HA LYS A 23 7.349 -1.468 -3.081 1.00 0.00 H new ATOM 0 HB2 LYS A 23 10.165 -0.589 -3.624 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.175 0.461 -2.629 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.283 -2.476 -1.980 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.645 -1.461 -1.552 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.829 -0.629 -0.815 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.695 -1.791 0.171 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.734 0.980 -0.550 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.945 0.576 0.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.149 0.358 1.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.778 -1.246 1.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 11.596 -0.249 -0.021 1.00 0.00 H new ATOM 297 N SER A 24 8.056 0.850 -5.340 1.00 0.00 N ATOM 298 CA SER A 24 7.529 2.038 -6.001 1.00 0.00 C ATOM 299 C SER A 24 6.033 1.893 -6.266 1.00 0.00 C ATOM 300 O SER A 24 5.254 2.810 -6.009 1.00 0.00 O ATOM 301 CB SER A 24 8.270 2.286 -7.316 1.00 0.00 C ATOM 302 OG SER A 24 7.721 1.508 -8.366 1.00 0.00 O ATOM 0 H SER A 24 8.961 0.538 -5.692 1.00 0.00 H new ATOM 0 HA SER A 24 7.682 2.891 -5.340 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.214 3.343 -7.575 1.00 0.00 H new ATOM 0 HB3 SER A 24 9.326 2.044 -7.193 1.00 0.00 H new ATOM 0 HG SER A 24 8.211 1.686 -9.196 1.00 0.00 H new ATOM 308 N TYR A 25 5.640 0.734 -6.783 1.00 0.00 N ATOM 309 CA TYR A 25 4.239 0.468 -7.086 1.00 0.00 C ATOM 310 C TYR A 25 3.384 0.550 -5.825 1.00 0.00 C ATOM 311 O TYR A 25 2.327 1.183 -5.818 1.00 0.00 O ATOM 312 CB TYR A 25 4.087 -0.912 -7.729 1.00 0.00 C ATOM 313 CG TYR A 25 4.304 -0.909 -9.225 1.00 0.00 C ATOM 314 CD1 TYR A 25 3.674 0.027 -10.037 1.00 0.00 C ATOM 315 CD2 TYR A 25 5.137 -1.843 -9.829 1.00 0.00 C ATOM 316 CE1 TYR A 25 3.868 0.032 -11.404 1.00 0.00 C ATOM 317 CE2 TYR A 25 5.338 -1.844 -11.195 1.00 0.00 C ATOM 318 CZ TYR A 25 4.701 -0.905 -11.979 1.00 0.00 C ATOM 319 OH TYR A 25 4.898 -0.903 -13.341 1.00 0.00 O ATOM 0 H TYR A 25 6.272 -0.036 -7.001 1.00 0.00 H new ATOM 0 HA TYR A 25 3.895 1.228 -7.787 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.797 -1.599 -7.268 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.089 -1.295 -7.516 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.022 0.763 -9.591 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.636 -2.581 -9.219 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.370 0.766 -12.020 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.991 -2.576 -11.647 1.00 0.00 H new ATOM 0 HH TYR A 25 5.513 -1.626 -13.584 1.00 0.00 H new ATOM 329 N LEU A 26 3.848 -0.093 -4.760 1.00 0.00 N ATOM 330 CA LEU A 26 3.128 -0.093 -3.492 1.00 0.00 C ATOM 331 C LEU A 26 2.964 1.327 -2.959 1.00 0.00 C ATOM 332 O LEU A 26 1.876 1.721 -2.537 1.00 0.00 O ATOM 333 CB LEU A 26 3.864 -0.954 -2.464 1.00 0.00 C ATOM 334 CG LEU A 26 3.415 -0.797 -1.011 1.00 0.00 C ATOM 335 CD1 LEU A 26 1.957 -1.202 -0.857 1.00 0.00 C ATOM 336 CD2 LEU A 26 4.300 -1.620 -0.087 1.00 0.00 C ATOM 0 H LEU A 26 4.720 -0.622 -4.749 1.00 0.00 H new ATOM 0 HA LEU A 26 2.137 -0.513 -3.665 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.749 -2.000 -2.747 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.928 -0.723 -2.521 1.00 0.00 H new ATOM 0 HG LEU A 26 3.511 0.252 -0.732 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.655 -1.084 0.184 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.335 -0.569 -1.490 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.835 -2.244 -1.154 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.966 -1.496 0.943 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.237 -2.672 -0.365 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.333 -1.282 -0.176 1.00 0.00 H new ATOM 348 N LEU A 27 4.050 2.091 -2.982 1.00 0.00 N ATOM 349 CA LEU A 27 4.027 3.469 -2.504 1.00 0.00 C ATOM 350 C LEU A 27 2.969 4.284 -3.241 1.00 0.00 C ATOM 351 O LEU A 27 2.065 4.849 -2.626 1.00 0.00 O ATOM 352 CB LEU A 27 5.401 4.115 -2.683 1.00 0.00 C ATOM 353 CG LEU A 27 6.514 3.588 -1.776 1.00 0.00 C ATOM 354 CD1 LEU A 27 7.879 3.886 -2.378 1.00 0.00 C ATOM 355 CD2 LEU A 27 6.400 4.192 -0.384 1.00 0.00 C ATOM 0 H LEU A 27 4.958 1.780 -3.327 1.00 0.00 H new ATOM 0 HA LEU A 27 3.775 3.455 -1.444 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.711 3.982 -3.720 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.301 5.187 -2.516 1.00 0.00 H new ATOM 0 HG LEU A 27 6.405 2.507 -1.691 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.659 3.504 -1.719 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.960 3.405 -3.353 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.998 4.963 -2.494 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.200 3.805 0.247 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.482 5.277 -0.450 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.436 3.927 0.050 1.00 0.00 H new ATOM 367 N VAL A 28 3.087 4.339 -4.564 1.00 0.00 N ATOM 368 CA VAL A 28 2.140 5.081 -5.386 1.00 0.00 C ATOM 369 C VAL A 28 0.704 4.681 -5.067 1.00 0.00 C ATOM 370 O VAL A 28 -0.195 5.522 -5.038 1.00 0.00 O ATOM 371 CB VAL A 28 2.402 4.857 -6.887 1.00 0.00 C ATOM 372 CG1 VAL A 28 1.364 5.586 -7.726 1.00 0.00 C ATOM 373 CG2 VAL A 28 3.808 5.307 -7.255 1.00 0.00 C ATOM 0 H VAL A 28 3.830 3.878 -5.089 1.00 0.00 H new ATOM 0 HA VAL A 28 2.280 6.137 -5.154 1.00 0.00 H new ATOM 0 HB VAL A 28 2.319 3.791 -7.097 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.566 5.416 -8.783 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.370 5.211 -7.481 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.411 6.654 -7.515 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.976 5.142 -8.319 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.921 6.368 -7.030 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.536 4.735 -6.679 1.00 0.00 H new ATOM 383 N HIS A 29 0.494 3.390 -4.827 1.00 0.00 N ATOM 384 CA HIS A 29 -0.833 2.878 -4.509 1.00 0.00 C ATOM 385 C HIS A 29 -1.394 3.558 -3.264 1.00 0.00 C ATOM 386 O HIS A 29 -2.515 4.067 -3.275 1.00 0.00 O ATOM 387 CB HIS A 29 -0.782 1.364 -4.298 1.00 0.00 C ATOM 388 CG HIS A 29 -1.857 0.849 -3.391 1.00 0.00 C ATOM 389 ND1 HIS A 29 -3.170 0.706 -3.787 1.00 0.00 N ATOM 390 CD2 HIS A 29 -1.807 0.440 -2.102 1.00 0.00 C ATOM 391 CE1 HIS A 29 -3.882 0.232 -2.779 1.00 0.00 C ATOM 392 NE2 HIS A 29 -3.078 0.062 -1.745 1.00 0.00 N ATOM 0 H HIS A 29 1.226 2.680 -4.847 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.491 3.098 -5.350 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.865 0.868 -5.265 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.190 1.096 -3.885 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -3.535 0.931 -4.713 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.931 0.415 -1.471 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -4.941 0.020 -2.798 1.00 0.00 H new ATOM 400 N GLN A 30 -0.608 3.561 -2.192 1.00 0.00 N ATOM 401 CA GLN A 30 -1.027 4.178 -0.939 1.00 0.00 C ATOM 402 C GLN A 30 -1.715 5.515 -1.194 1.00 0.00 C ATOM 403 O GLN A 30 -2.675 5.869 -0.510 1.00 0.00 O ATOM 404 CB GLN A 30 0.176 4.377 -0.016 1.00 0.00 C ATOM 405 CG GLN A 30 0.445 3.193 0.899 1.00 0.00 C ATOM 406 CD GLN A 30 1.913 3.046 1.247 1.00 0.00 C ATOM 407 OE1 GLN A 30 2.499 3.912 1.896 1.00 0.00 O ATOM 408 NE2 GLN A 30 2.516 1.944 0.816 1.00 0.00 N ATOM 0 H GLN A 30 0.322 3.143 -2.166 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.740 3.510 -0.455 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.062 4.565 -0.623 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.013 5.266 0.593 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.132 3.309 1.816 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.097 2.280 0.417 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.992 1.252 0.281 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.503 1.790 1.020 1.00 0.00 H new ATOM 417 N GLN A 31 -1.217 6.252 -2.181 1.00 0.00 N ATOM 418 CA GLN A 31 -1.784 7.551 -2.524 1.00 0.00 C ATOM 419 C GLN A 31 -3.308 7.492 -2.545 1.00 0.00 C ATOM 420 O GLN A 31 -3.982 8.408 -2.072 1.00 0.00 O ATOM 421 CB GLN A 31 -1.261 8.016 -3.885 1.00 0.00 C ATOM 422 CG GLN A 31 0.239 8.260 -3.909 1.00 0.00 C ATOM 423 CD GLN A 31 0.779 8.434 -5.315 1.00 0.00 C ATOM 424 OE1 GLN A 31 0.141 8.038 -6.291 1.00 0.00 O ATOM 425 NE2 GLN A 31 1.961 9.028 -5.426 1.00 0.00 N ATOM 0 H GLN A 31 -0.423 5.972 -2.757 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.477 8.266 -1.761 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.511 7.267 -4.636 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -1.775 8.935 -4.168 1.00 0.00 H new ATOM 0 HG2 GLN A 31 0.468 9.150 -3.323 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.747 7.423 -3.430 1.00 0.00 H new ATOM 0 HE21 GLN A 31 2.455 9.341 -4.590 1.00 0.00 H new ATOM 0 HE22 GLN A 31 2.375 9.172 -6.347 1.00 0.00 H new ATOM 434 N THR A 32 -3.846 6.408 -3.096 1.00 0.00 N ATOM 435 CA THR A 32 -5.290 6.230 -3.180 1.00 0.00 C ATOM 436 C THR A 32 -5.946 6.410 -1.816 1.00 0.00 C ATOM 437 O THR A 32 -7.019 7.004 -1.705 1.00 0.00 O ATOM 438 CB THR A 32 -5.653 4.839 -3.732 1.00 0.00 C ATOM 439 OG1 THR A 32 -5.238 3.823 -2.812 1.00 0.00 O ATOM 440 CG2 THR A 32 -4.996 4.605 -5.084 1.00 0.00 C ATOM 0 H THR A 32 -3.303 5.640 -3.491 1.00 0.00 H new ATOM 0 HA THR A 32 -5.664 6.993 -3.863 1.00 0.00 H new ATOM 0 HB THR A 32 -6.735 4.794 -3.859 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.261 3.748 -2.827 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.267 3.616 -5.454 1.00 0.00 H new ATOM 0 HG22 THR A 32 -5.337 5.362 -5.790 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.913 4.669 -4.978 1.00 0.00 H new ATOM 448 N HIS A 33 -5.295 5.894 -0.778 1.00 0.00 N ATOM 449 CA HIS A 33 -5.815 6.000 0.580 1.00 0.00 C ATOM 450 C HIS A 33 -5.970 7.461 0.991 1.00 0.00 C ATOM 451 O HIS A 33 -6.736 7.783 1.898 1.00 0.00 O ATOM 452 CB HIS A 33 -4.891 5.277 1.561 1.00 0.00 C ATOM 453 CG HIS A 33 -5.018 3.785 1.515 1.00 0.00 C ATOM 454 ND1 HIS A 33 -6.225 3.129 1.634 1.00 0.00 N ATOM 455 CD2 HIS A 33 -4.080 2.821 1.361 1.00 0.00 C ATOM 456 CE1 HIS A 33 -6.024 1.825 1.557 1.00 0.00 C ATOM 457 NE2 HIS A 33 -4.731 1.612 1.391 1.00 0.00 N ATOM 0 H HIS A 33 -4.407 5.398 -0.852 1.00 0.00 H new ATOM 0 HA HIS A 33 -6.798 5.529 0.603 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.859 5.552 1.345 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.108 5.621 2.572 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -7.131 3.580 1.761 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.018 2.974 1.238 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.787 1.063 1.619 1.00 0.00 H new ATOM 465 N ALA A 34 -5.236 8.341 0.318 1.00 0.00 N ATOM 466 CA ALA A 34 -5.293 9.767 0.612 1.00 0.00 C ATOM 467 C ALA A 34 -6.728 10.281 0.564 1.00 0.00 C ATOM 468 O ALA A 34 -7.099 11.182 1.316 1.00 0.00 O ATOM 469 CB ALA A 34 -4.420 10.542 -0.364 1.00 0.00 C ATOM 0 H ALA A 34 -4.595 8.091 -0.435 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.914 9.920 1.622 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.472 11.606 -0.133 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.388 10.202 -0.278 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.774 10.374 -1.381 1.00 0.00 H new ATOM 475 N GLU A 35 -7.529 9.702 -0.324 1.00 0.00 N ATOM 476 CA GLU A 35 -8.924 10.104 -0.470 1.00 0.00 C ATOM 477 C GLU A 35 -9.745 9.667 0.740 1.00 0.00 C ATOM 478 O GLU A 35 -10.662 10.368 1.166 1.00 0.00 O ATOM 479 CB GLU A 35 -9.519 9.508 -1.747 1.00 0.00 C ATOM 480 CG GLU A 35 -10.038 8.090 -1.573 1.00 0.00 C ATOM 481 CD GLU A 35 -10.712 7.558 -2.822 1.00 0.00 C ATOM 482 OE1 GLU A 35 -11.662 8.208 -3.307 1.00 0.00 O ATOM 483 OE2 GLU A 35 -10.290 6.491 -3.315 1.00 0.00 O ATOM 0 H GLU A 35 -7.237 8.954 -0.953 1.00 0.00 H new ATOM 0 HA GLU A 35 -8.957 11.191 -0.536 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -10.335 10.145 -2.089 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -8.760 9.515 -2.529 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -9.210 7.434 -1.304 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -10.746 8.065 -0.744 1.00 0.00 H new ATOM 490 N GLU A 36 -9.408 8.502 1.286 1.00 0.00 N ATOM 491 CA GLU A 36 -10.116 7.971 2.445 1.00 0.00 C ATOM 492 C GLU A 36 -9.573 8.574 3.738 1.00 0.00 C ATOM 493 O GLU A 36 -9.442 7.886 4.751 1.00 0.00 O ATOM 494 CB GLU A 36 -9.993 6.446 2.490 1.00 0.00 C ATOM 495 CG GLU A 36 -11.100 5.724 1.741 1.00 0.00 C ATOM 496 CD GLU A 36 -12.306 5.438 2.615 1.00 0.00 C ATOM 497 OE1 GLU A 36 -12.554 6.217 3.559 1.00 0.00 O ATOM 498 OE2 GLU A 36 -13.002 4.434 2.354 1.00 0.00 O ATOM 0 H GLU A 36 -8.651 7.910 0.945 1.00 0.00 H new ATOM 0 HA GLU A 36 -11.168 8.242 2.352 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.031 6.155 2.068 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -9.997 6.120 3.530 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -11.409 6.327 0.888 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -10.713 4.785 1.344 1.00 0.00 H new ATOM 505 N LYS A 37 -9.258 9.864 3.695 1.00 0.00 N ATOM 506 CA LYS A 37 -8.730 10.562 4.861 1.00 0.00 C ATOM 507 C LYS A 37 -9.470 11.876 5.090 1.00 0.00 C ATOM 508 O LYS A 37 -9.803 12.600 4.152 1.00 0.00 O ATOM 509 CB LYS A 37 -7.233 10.832 4.685 1.00 0.00 C ATOM 510 CG LYS A 37 -6.466 10.880 5.995 1.00 0.00 C ATOM 511 CD LYS A 37 -4.965 10.853 5.763 1.00 0.00 C ATOM 512 CE LYS A 37 -4.202 11.323 6.992 1.00 0.00 C ATOM 513 NZ LYS A 37 -4.041 10.234 7.995 1.00 0.00 N ATOM 0 H LYS A 37 -9.359 10.448 2.865 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.879 9.925 5.733 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.804 10.056 4.051 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.102 11.779 4.162 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.734 11.784 6.542 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.754 10.033 6.618 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -4.654 9.841 5.506 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.716 11.489 4.914 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.220 11.688 6.692 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.729 12.162 7.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.516 10.594 8.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.978 9.902 8.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.516 9.444 7.568 1.00 0.00 H new ATOM 527 N PRO A 38 -9.733 12.193 6.366 1.00 0.00 N ATOM 528 CA PRO A 38 -10.435 13.422 6.748 1.00 0.00 C ATOM 529 C PRO A 38 -9.591 14.670 6.510 1.00 0.00 C ATOM 530 O PRO A 38 -10.060 15.793 6.696 1.00 0.00 O ATOM 531 CB PRO A 38 -10.697 13.231 8.244 1.00 0.00 C ATOM 532 CG PRO A 38 -9.633 12.292 8.698 1.00 0.00 C ATOM 533 CD PRO A 38 -9.366 11.377 7.535 1.00 0.00 C ATOM 0 HA PRO A 38 -11.339 13.574 6.159 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.643 14.179 8.779 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.691 12.820 8.423 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -8.731 12.833 8.984 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.957 11.728 9.572 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -8.321 11.069 7.498 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.964 10.468 7.594 1.00 0.00 H new ATOM 541 N SER A 39 -8.345 14.465 6.096 1.00 0.00 N ATOM 542 CA SER A 39 -7.434 15.574 5.835 1.00 0.00 C ATOM 543 C SER A 39 -7.932 16.423 4.669 1.00 0.00 C ATOM 544 O SER A 39 -8.120 17.632 4.803 1.00 0.00 O ATOM 545 CB SER A 39 -6.029 15.048 5.535 1.00 0.00 C ATOM 546 OG SER A 39 -5.122 16.114 5.312 1.00 0.00 O ATOM 0 H SER A 39 -7.943 13.542 5.934 1.00 0.00 H new ATOM 0 HA SER A 39 -7.397 16.199 6.727 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.680 14.438 6.368 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.059 14.402 4.657 1.00 0.00 H new ATOM 0 HG SER A 39 -4.231 15.752 5.124 1.00 0.00 H new ATOM 552 N GLY A 40 -8.144 15.780 3.525 1.00 0.00 N ATOM 553 CA GLY A 40 -8.618 16.490 2.352 1.00 0.00 C ATOM 554 C GLY A 40 -10.051 16.961 2.499 1.00 0.00 C ATOM 555 O GLY A 40 -10.879 16.310 3.136 1.00 0.00 O ATOM 0 H GLY A 40 -7.996 14.780 3.390 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.974 17.349 2.166 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -8.540 15.839 1.481 1.00 0.00 H new ATOM 559 N PRO A 41 -10.361 18.121 1.899 1.00 0.00 N ATOM 560 CA PRO A 41 -11.705 18.705 1.953 1.00 0.00 C ATOM 561 C PRO A 41 -12.719 17.903 1.145 1.00 0.00 C ATOM 562 O PRO A 41 -13.872 17.756 1.548 1.00 0.00 O ATOM 563 CB PRO A 41 -11.512 20.095 1.341 1.00 0.00 C ATOM 564 CG PRO A 41 -10.321 19.957 0.457 1.00 0.00 C ATOM 565 CD PRO A 41 -9.425 18.950 1.123 1.00 0.00 C ATOM 0 HA PRO A 41 -12.101 18.722 2.968 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -12.391 20.404 0.776 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -11.348 20.848 2.112 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -10.611 19.623 -0.539 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -9.812 20.913 0.337 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -8.874 18.357 0.393 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -8.687 19.431 1.765 1.00 0.00 H new ATOM 573 N SER A 42 -12.281 17.385 0.002 1.00 0.00 N ATOM 574 CA SER A 42 -13.151 16.600 -0.865 1.00 0.00 C ATOM 575 C SER A 42 -13.418 15.223 -0.265 1.00 0.00 C ATOM 576 O SER A 42 -12.491 14.453 -0.013 1.00 0.00 O ATOM 577 CB SER A 42 -12.525 16.451 -2.253 1.00 0.00 C ATOM 578 OG SER A 42 -11.329 15.693 -2.194 1.00 0.00 O ATOM 0 H SER A 42 -11.328 17.495 -0.345 1.00 0.00 H new ATOM 0 HA SER A 42 -14.101 17.127 -0.957 1.00 0.00 H new ATOM 0 HB2 SER A 42 -13.234 15.967 -2.925 1.00 0.00 H new ATOM 0 HB3 SER A 42 -12.315 17.437 -2.668 1.00 0.00 H new ATOM 0 HG SER A 42 -11.337 15.132 -1.391 1.00 0.00 H new ATOM 584 N SER A 43 -14.692 14.920 -0.037 1.00 0.00 N ATOM 585 CA SER A 43 -15.082 13.638 0.537 1.00 0.00 C ATOM 586 C SER A 43 -15.620 12.701 -0.540 1.00 0.00 C ATOM 587 O SER A 43 -16.831 12.552 -0.701 1.00 0.00 O ATOM 588 CB SER A 43 -16.138 13.843 1.625 1.00 0.00 C ATOM 589 OG SER A 43 -16.526 12.606 2.199 1.00 0.00 O ATOM 0 H SER A 43 -15.472 15.545 -0.241 1.00 0.00 H new ATOM 0 HA SER A 43 -14.197 13.182 0.981 1.00 0.00 H new ATOM 0 HB2 SER A 43 -15.743 14.499 2.400 1.00 0.00 H new ATOM 0 HB3 SER A 43 -17.010 14.340 1.201 1.00 0.00 H new ATOM 0 HG SER A 43 -17.200 12.764 2.892 1.00 0.00 H new ATOM 595 N GLY A 44 -14.710 12.070 -1.276 1.00 0.00 N ATOM 596 CA GLY A 44 -15.111 11.156 -2.329 1.00 0.00 C ATOM 597 C GLY A 44 -13.968 10.809 -3.262 1.00 0.00 C ATOM 598 O GLY A 44 -14.150 10.863 -4.478 1.00 0.00 O ATOM 0 H GLY A 44 -13.702 12.176 -1.161 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -15.502 10.242 -1.883 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -15.922 11.602 -2.904 1.00 0.00 H new TER 602 GLY A 44 HETATM 603 ZN ZN A 201 -3.282 -0.037 0.610 1.00 0.00 ZN