USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 191 hydrogens (2 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 11 SER OG : rot -88:sc= 0.958 USER MOD Set 1.2: A 12 LYS NZ :NH3+ -141:sc= 0.329 (180deg=0) USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ -111:sc= 0.144 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.273 K(o=0.27,f=-2) USER MOD Single : A 20 HIS : no HD1:sc= -0.982 K(o=-0.98,f=-0.28) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -6.840 -9.031 7.167 1.00 0.00 N ATOM 2 CA HIS A 1 -5.906 -9.789 6.327 1.00 0.00 C ATOM 3 C HIS A 1 -5.610 -9.027 5.051 1.00 0.00 C ATOM 4 O HIS A 1 -6.160 -7.952 4.829 1.00 0.00 O ATOM 5 CB HIS A 1 -6.416 -11.211 6.029 1.00 0.00 C ATOM 6 CG HIS A 1 -6.449 -12.108 7.236 1.00 0.00 C ATOM 7 ND1 HIS A 1 -7.590 -12.682 7.737 1.00 0.00 N ATOM 8 CD2 HIS A 1 -5.437 -12.538 8.033 1.00 0.00 C ATOM 9 CE1 HIS A 1 -7.258 -13.421 8.798 1.00 0.00 C ATOM 10 NE2 HIS A 1 -5.955 -13.369 9.021 1.00 0.00 N ATOM 0 H1 HIS A 1 -6.346 -8.693 8.018 1.00 0.00 H new ATOM 0 H2 HIS A 1 -7.205 -8.217 6.633 1.00 0.00 H new ATOM 0 H3 HIS A 1 -7.631 -9.645 7.447 1.00 0.00 H new ATOM 0 HA HIS A 1 -4.976 -9.905 6.884 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -7.419 -11.147 5.608 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -5.780 -11.664 5.269 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -4.395 -12.276 7.918 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -7.959 -13.986 9.394 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -5.438 -13.840 9.763 1.00 0.00 H new ATOM 20 N GLY A 2 -4.732 -9.573 4.226 1.00 0.00 N ATOM 21 CA GLY A 2 -4.298 -8.880 3.022 1.00 0.00 C ATOM 22 C GLY A 2 -2.893 -8.368 3.213 1.00 0.00 C ATOM 23 O GLY A 2 -2.170 -8.050 2.249 1.00 0.00 O ATOM 0 H GLY A 2 -4.307 -10.490 4.366 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -4.337 -9.555 2.167 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -4.972 -8.051 2.804 1.00 0.00 H new ATOM 27 N GLU A 3 -2.507 -8.317 4.475 1.00 0.00 N ATOM 28 CA GLU A 3 -1.202 -7.898 4.901 1.00 0.00 C ATOM 29 C GLU A 3 -0.183 -8.910 4.409 1.00 0.00 C ATOM 30 O GLU A 3 -0.270 -10.102 4.732 1.00 0.00 O ATOM 31 CB GLU A 3 -1.174 -7.820 6.420 1.00 0.00 C ATOM 32 CG GLU A 3 0.109 -7.270 6.994 1.00 0.00 C ATOM 33 CD GLU A 3 0.134 -7.370 8.487 1.00 0.00 C ATOM 34 OE1 GLU A 3 -0.537 -6.572 9.166 1.00 0.00 O ATOM 35 OE2 GLU A 3 0.827 -8.252 9.017 1.00 0.00 O ATOM 0 H GLU A 3 -3.119 -8.576 5.249 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.964 -6.916 4.492 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.004 -7.197 6.755 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.341 -8.818 6.826 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.957 -7.815 6.578 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.223 -6.228 6.697 1.00 0.00 H new ATOM 42 N GLY A 4 0.733 -8.456 3.617 1.00 0.00 N ATOM 43 CA GLY A 4 1.703 -9.327 3.038 1.00 0.00 C ATOM 44 C GLY A 4 1.541 -9.354 1.549 1.00 0.00 C ATOM 45 O GLY A 4 2.496 -9.167 0.808 1.00 0.00 O ATOM 0 H GLY A 4 0.830 -7.475 3.354 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.707 -8.991 3.297 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.589 -10.333 3.443 1.00 0.00 H new ATOM 49 N THR A 5 0.319 -9.545 1.104 1.00 0.00 N ATOM 50 CA THR A 5 0.040 -9.538 -0.304 1.00 0.00 C ATOM 51 C THR A 5 0.058 -8.101 -0.817 1.00 0.00 C ATOM 52 O THR A 5 0.713 -7.792 -1.821 1.00 0.00 O ATOM 53 CB THR A 5 -1.314 -10.214 -0.616 1.00 0.00 C ATOM 54 OG1 THR A 5 -1.289 -11.573 -0.135 1.00 0.00 O ATOM 55 CG2 THR A 5 -1.597 -10.213 -2.117 1.00 0.00 C ATOM 0 H THR A 5 -0.493 -9.706 1.700 1.00 0.00 H new ATOM 0 HA THR A 5 0.812 -10.114 -0.814 1.00 0.00 H new ATOM 0 HB THR A 5 -2.104 -9.652 -0.118 1.00 0.00 H new ATOM 0 HG1 THR A 5 -2.147 -12.005 -0.330 1.00 0.00 H new ATOM 0 HG21 THR A 5 -2.556 -10.695 -2.307 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.629 -9.186 -2.481 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.808 -10.757 -2.636 1.00 0.00 H new ATOM 63 N PHE A 6 -0.602 -7.218 -0.115 1.00 0.00 N ATOM 64 CA PHE A 6 -0.626 -5.849 -0.520 1.00 0.00 C ATOM 65 C PHE A 6 0.236 -5.047 0.436 1.00 0.00 C ATOM 66 O PHE A 6 -0.124 -4.848 1.592 1.00 0.00 O ATOM 67 CB PHE A 6 -2.055 -5.326 -0.542 1.00 0.00 C ATOM 68 CG PHE A 6 -2.261 -4.181 -1.488 1.00 0.00 C ATOM 69 CD1 PHE A 6 -2.518 -4.435 -2.817 1.00 0.00 C ATOM 70 CD2 PHE A 6 -2.203 -2.871 -1.065 1.00 0.00 C ATOM 71 CE1 PHE A 6 -2.714 -3.418 -3.713 1.00 0.00 C ATOM 72 CE2 PHE A 6 -2.401 -1.836 -1.959 1.00 0.00 C ATOM 73 CZ PHE A 6 -2.656 -2.109 -3.286 1.00 0.00 C ATOM 0 H PHE A 6 -1.126 -7.427 0.735 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.229 -5.752 -1.530 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.726 -6.139 -0.818 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -2.333 -5.010 0.464 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.566 -5.458 -3.160 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.001 -2.651 -0.027 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.913 -3.641 -4.751 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.356 -0.812 -1.618 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.809 -1.302 -3.987 1.00 0.00 H new ATOM 83 N THR A 7 1.374 -4.628 -0.032 1.00 0.00 N ATOM 84 CA THR A 7 2.315 -3.908 0.784 1.00 0.00 C ATOM 85 C THR A 7 2.040 -2.396 0.716 1.00 0.00 C ATOM 86 O THR A 7 2.327 -1.662 1.660 1.00 0.00 O ATOM 87 CB THR A 7 3.792 -4.239 0.385 1.00 0.00 C ATOM 88 OG1 THR A 7 4.716 -3.687 1.337 1.00 0.00 O ATOM 89 CG2 THR A 7 4.132 -3.717 -1.006 1.00 0.00 C ATOM 0 H THR A 7 1.680 -4.775 -0.994 1.00 0.00 H new ATOM 0 HA THR A 7 2.183 -4.231 1.817 1.00 0.00 H new ATOM 0 HB THR A 7 3.882 -5.325 0.379 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.633 -3.907 1.069 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.166 -3.967 -1.246 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.468 -4.176 -1.739 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.006 -2.635 -1.029 1.00 0.00 H new ATOM 97 N SER A 8 1.411 -1.951 -0.369 1.00 0.00 N ATOM 98 CA SER A 8 1.080 -0.541 -0.569 1.00 0.00 C ATOM 99 C SER A 8 -0.211 -0.179 0.195 1.00 0.00 C ATOM 100 O SER A 8 -1.078 0.512 -0.319 1.00 0.00 O ATOM 101 CB SER A 8 0.908 -0.293 -2.065 1.00 0.00 C ATOM 102 OG SER A 8 2.079 -0.692 -2.771 1.00 0.00 O ATOM 0 H SER A 8 1.116 -2.557 -1.135 1.00 0.00 H new ATOM 0 HA SER A 8 1.882 0.088 -0.183 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.046 -0.847 -2.435 1.00 0.00 H new ATOM 0 HB3 SER A 8 0.709 0.764 -2.245 1.00 0.00 H new ATOM 0 HG SER A 8 1.955 -0.529 -3.729 1.00 0.00 H new ATOM 108 N ASP A 9 -0.275 -0.630 1.434 1.00 0.00 N ATOM 109 CA ASP A 9 -1.421 -0.459 2.336 1.00 0.00 C ATOM 110 C ASP A 9 -1.715 1.020 2.629 1.00 0.00 C ATOM 111 O ASP A 9 -0.861 1.890 2.404 1.00 0.00 O ATOM 112 CB ASP A 9 -1.134 -1.213 3.650 1.00 0.00 C ATOM 113 CG ASP A 9 -2.207 -1.045 4.712 1.00 0.00 C ATOM 114 OD1 ASP A 9 -3.231 -1.742 4.649 1.00 0.00 O ATOM 115 OD2 ASP A 9 -2.052 -0.173 5.591 1.00 0.00 O ATOM 0 H ASP A 9 0.493 -1.145 1.865 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.306 -0.867 1.847 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -1.020 -2.274 3.429 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.182 -0.868 4.053 1.00 0.00 H new ATOM 120 N CYS A 10 -2.917 1.277 3.134 1.00 0.00 N ATOM 121 CA CYS A 10 -3.407 2.593 3.517 1.00 0.00 C ATOM 122 C CYS A 10 -2.400 3.338 4.406 1.00 0.00 C ATOM 123 O CYS A 10 -2.241 4.549 4.278 1.00 0.00 O ATOM 124 CB CYS A 10 -4.738 2.443 4.257 1.00 0.00 C ATOM 125 SG CYS A 10 -5.574 4.010 4.615 1.00 0.00 S ATOM 0 H CYS A 10 -3.605 0.541 3.294 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.546 3.180 2.609 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.403 1.818 3.661 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.561 1.917 5.195 1.00 0.00 H new ATOM 130 N SER A 11 -1.701 2.602 5.272 1.00 0.00 N ATOM 131 CA SER A 11 -0.683 3.175 6.139 1.00 0.00 C ATOM 132 C SER A 11 0.402 3.882 5.310 1.00 0.00 C ATOM 133 O SER A 11 0.775 5.024 5.586 1.00 0.00 O ATOM 134 CB SER A 11 -0.087 2.064 7.010 1.00 0.00 C ATOM 135 OG SER A 11 0.236 0.917 6.217 1.00 0.00 O ATOM 0 H SER A 11 -1.828 1.597 5.388 1.00 0.00 H new ATOM 0 HA SER A 11 -1.134 3.928 6.786 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.809 2.430 7.511 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.797 1.786 7.789 1.00 0.00 H new ATOM 0 HG SER A 11 -0.549 0.334 6.151 1.00 0.00 H new ATOM 141 N LYS A 12 0.833 3.214 4.252 1.00 0.00 N ATOM 142 CA LYS A 12 1.849 3.735 3.355 1.00 0.00 C ATOM 143 C LYS A 12 1.284 4.900 2.612 1.00 0.00 C ATOM 144 O LYS A 12 1.862 5.958 2.602 1.00 0.00 O ATOM 145 CB LYS A 12 2.353 2.670 2.348 1.00 0.00 C ATOM 146 CG LYS A 12 3.176 1.537 2.952 1.00 0.00 C ATOM 147 CD LYS A 12 2.373 0.690 3.916 1.00 0.00 C ATOM 148 CE LYS A 12 3.235 -0.332 4.575 1.00 0.00 C ATOM 149 NZ LYS A 12 2.508 -1.104 5.604 1.00 0.00 N ATOM 0 H LYS A 12 0.486 2.291 3.991 1.00 0.00 H new ATOM 0 HA LYS A 12 2.706 4.037 3.958 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.491 2.239 1.839 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.955 3.169 1.588 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.561 0.905 2.152 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.038 1.955 3.471 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.916 1.328 4.673 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.561 0.196 3.382 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.625 -1.015 3.821 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.093 0.161 5.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.133 -1.272 6.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.672 -0.568 5.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.206 -2.016 5.205 1.00 0.00 H new ATOM 163 N GLN A 13 0.113 4.687 2.030 1.00 0.00 N ATOM 164 CA GLN A 13 -0.630 5.703 1.296 1.00 0.00 C ATOM 165 C GLN A 13 -0.714 7.008 2.071 1.00 0.00 C ATOM 166 O GLN A 13 -0.451 8.096 1.530 1.00 0.00 O ATOM 167 CB GLN A 13 -2.001 5.188 1.054 1.00 0.00 C ATOM 168 CG GLN A 13 -1.978 4.035 0.115 1.00 0.00 C ATOM 169 CD GLN A 13 -3.269 3.347 0.054 1.00 0.00 C ATOM 170 OE1 GLN A 13 -4.318 3.932 0.252 1.00 0.00 O ATOM 171 NE2 GLN A 13 -3.218 2.115 -0.205 1.00 0.00 N ATOM 0 H GLN A 13 -0.358 3.783 2.055 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.113 5.908 0.358 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.451 4.883 1.999 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.625 5.983 0.645 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.707 4.385 -0.881 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.207 3.330 0.426 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -2.317 1.664 -0.364 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -4.078 1.568 -0.255 1.00 0.00 H new ATOM 180 N CYS A 14 -1.039 6.871 3.340 1.00 0.00 N ATOM 181 CA CYS A 14 -1.135 7.964 4.269 1.00 0.00 C ATOM 182 C CYS A 14 0.199 8.630 4.566 1.00 0.00 C ATOM 183 O CYS A 14 0.293 9.855 4.513 1.00 0.00 O ATOM 184 CB CYS A 14 -1.821 7.515 5.558 1.00 0.00 C ATOM 185 SG CYS A 14 -3.637 7.407 5.422 1.00 0.00 S ATOM 0 H CYS A 14 -1.249 5.966 3.760 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.746 8.725 3.784 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.428 6.540 5.848 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.566 8.212 6.357 1.00 0.00 H new ATOM 190 N GLU A 15 1.228 7.851 4.857 1.00 0.00 N ATOM 191 CA GLU A 15 2.523 8.433 5.188 1.00 0.00 C ATOM 192 C GLU A 15 3.195 9.044 3.960 1.00 0.00 C ATOM 193 O GLU A 15 3.882 10.073 4.059 1.00 0.00 O ATOM 194 CB GLU A 15 3.434 7.427 5.882 1.00 0.00 C ATOM 195 CG GLU A 15 2.856 6.866 7.172 1.00 0.00 C ATOM 196 CD GLU A 15 2.367 7.940 8.111 1.00 0.00 C ATOM 197 OE1 GLU A 15 3.168 8.798 8.532 1.00 0.00 O ATOM 198 OE2 GLU A 15 1.165 7.935 8.479 1.00 0.00 O ATOM 0 H GLU A 15 1.197 6.832 4.872 1.00 0.00 H new ATOM 0 HA GLU A 15 2.340 9.242 5.895 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.639 6.604 5.198 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.389 7.905 6.100 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.030 6.196 6.933 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.616 6.269 7.675 1.00 0.00 H new ATOM 205 N GLU A 16 2.974 8.432 2.804 1.00 0.00 N ATOM 206 CA GLU A 16 3.466 8.961 1.535 1.00 0.00 C ATOM 207 C GLU A 16 2.742 10.280 1.236 1.00 0.00 C ATOM 208 O GLU A 16 3.300 11.189 0.621 1.00 0.00 O ATOM 209 CB GLU A 16 3.187 7.977 0.386 1.00 0.00 C ATOM 210 CG GLU A 16 3.854 6.605 0.478 1.00 0.00 C ATOM 211 CD GLU A 16 5.344 6.642 0.359 1.00 0.00 C ATOM 212 OE1 GLU A 16 5.852 6.793 -0.775 1.00 0.00 O ATOM 213 OE2 GLU A 16 6.041 6.470 1.366 1.00 0.00 O ATOM 0 H GLU A 16 2.452 7.560 2.717 1.00 0.00 H new ATOM 0 HA GLU A 16 4.542 9.115 1.614 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.109 7.827 0.321 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.501 8.446 -0.547 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.587 6.146 1.430 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.453 5.964 -0.308 1.00 0.00 H new ATOM 220 N GLY A 17 1.495 10.362 1.691 1.00 0.00 N ATOM 221 CA GLY A 17 0.688 11.542 1.493 1.00 0.00 C ATOM 222 C GLY A 17 0.097 11.566 0.112 1.00 0.00 C ATOM 223 O GLY A 17 -0.028 12.624 -0.506 1.00 0.00 O ATOM 0 H GLY A 17 1.027 9.614 2.202 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.111 11.569 2.234 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.297 12.433 1.647 1.00 0.00 H new ATOM 227 N ILE A 18 -0.273 10.404 -0.378 1.00 0.00 N ATOM 228 CA ILE A 18 -0.779 10.305 -1.723 1.00 0.00 C ATOM 229 C ILE A 18 -2.278 10.564 -1.740 1.00 0.00 C ATOM 230 O ILE A 18 -2.727 11.611 -2.213 1.00 0.00 O ATOM 231 CB ILE A 18 -0.446 8.927 -2.374 1.00 0.00 C ATOM 232 CG1 ILE A 18 1.052 8.679 -2.308 1.00 0.00 C ATOM 233 CG2 ILE A 18 -0.894 8.897 -3.839 1.00 0.00 C ATOM 234 CD1 ILE A 18 1.479 7.323 -2.810 1.00 0.00 C ATOM 0 H ILE A 18 -0.233 9.522 0.133 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.281 11.068 -2.321 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.978 8.150 -1.825 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.562 9.446 -2.891 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.382 8.792 -1.275 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.652 7.927 -4.274 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.970 9.061 -3.894 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.379 9.682 -4.393 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.562 7.229 -2.728 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.001 6.547 -2.213 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.183 7.212 -3.853 1.00 0.00 H new ATOM 246 N GLY A 19 -3.054 9.606 -1.236 1.00 0.00 N ATOM 247 CA GLY A 19 -4.518 9.737 -1.190 1.00 0.00 C ATOM 248 C GLY A 19 -5.180 9.666 -2.562 1.00 0.00 C ATOM 249 O GLY A 19 -6.406 9.669 -2.674 1.00 0.00 O ATOM 0 H GLY A 19 -2.699 8.730 -0.853 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.925 8.948 -0.558 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.775 10.686 -0.720 1.00 0.00 H new ATOM 253 N HIS A 20 -4.369 9.614 -3.591 1.00 0.00 N ATOM 254 CA HIS A 20 -4.825 9.607 -4.958 1.00 0.00 C ATOM 255 C HIS A 20 -5.491 8.302 -5.263 1.00 0.00 C ATOM 256 O HIS A 20 -4.836 7.273 -5.303 1.00 0.00 O ATOM 257 CB HIS A 20 -3.658 9.883 -5.928 1.00 0.00 C ATOM 258 CG HIS A 20 -4.075 10.090 -7.358 1.00 0.00 C ATOM 259 ND1 HIS A 20 -4.389 11.321 -7.893 1.00 0.00 N ATOM 260 CD2 HIS A 20 -4.237 9.196 -8.364 1.00 0.00 C ATOM 261 CE1 HIS A 20 -4.735 11.144 -9.170 1.00 0.00 C ATOM 262 NE2 HIS A 20 -4.656 9.871 -9.507 1.00 0.00 N ATOM 0 H HIS A 20 -3.354 9.575 -3.499 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.554 10.406 -5.093 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.120 10.768 -5.587 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.959 9.048 -5.883 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -4.068 8.132 -8.291 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.039 11.937 -9.838 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -4.860 9.464 -10.420 1.00 0.00 H new ATOM 270 N LYS A 21 -6.800 8.365 -5.449 1.00 0.00 N ATOM 271 CA LYS A 21 -7.650 7.208 -5.691 1.00 0.00 C ATOM 272 C LYS A 21 -7.845 6.403 -4.422 1.00 0.00 C ATOM 273 O LYS A 21 -8.335 5.261 -4.466 1.00 0.00 O ATOM 274 CB LYS A 21 -7.170 6.317 -6.871 1.00 0.00 C ATOM 275 CG LYS A 21 -7.131 7.024 -8.236 1.00 0.00 C ATOM 276 CD LYS A 21 -8.476 7.651 -8.606 1.00 0.00 C ATOM 277 CE LYS A 21 -9.589 6.620 -8.700 1.00 0.00 C ATOM 278 NZ LYS A 21 -10.907 7.246 -8.935 1.00 0.00 N ATOM 0 H LYS A 21 -7.315 9.245 -5.436 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.618 7.601 -6.001 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -6.172 5.942 -6.643 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -7.827 5.450 -6.945 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.364 7.799 -8.219 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.843 6.307 -9.005 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -8.741 8.401 -7.861 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -8.382 8.169 -9.561 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.370 5.923 -9.509 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.623 6.039 -7.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -11.637 6.507 -8.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -11.129 7.892 -8.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -10.884 7.780 -9.827 1.00 0.00 H new ATOM 292 N TYR A 22 -7.524 7.016 -3.282 1.00 0.00 N ATOM 293 CA TYR A 22 -7.657 6.369 -1.984 1.00 0.00 C ATOM 294 C TYR A 22 -8.577 7.230 -1.129 1.00 0.00 C ATOM 295 O TYR A 22 -8.115 8.021 -0.311 1.00 0.00 O ATOM 296 CB TYR A 22 -6.289 6.206 -1.259 1.00 0.00 C ATOM 297 CG TYR A 22 -5.149 5.728 -2.139 1.00 0.00 C ATOM 298 CD1 TYR A 22 -5.362 4.788 -3.117 1.00 0.00 C ATOM 299 CD2 TYR A 22 -3.871 6.270 -2.020 1.00 0.00 C ATOM 300 CE1 TYR A 22 -4.367 4.383 -3.941 1.00 0.00 C ATOM 301 CE2 TYR A 22 -2.854 5.872 -2.852 1.00 0.00 C ATOM 302 CZ TYR A 22 -3.108 4.922 -3.813 1.00 0.00 C ATOM 303 OH TYR A 22 -2.104 4.508 -4.649 1.00 0.00 O ATOM 0 H TYR A 22 -7.167 7.970 -3.236 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.062 5.368 -2.134 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.011 7.164 -0.820 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.413 5.502 -0.436 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.347 4.361 -3.232 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.677 7.014 -1.262 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.562 3.638 -4.698 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.867 6.300 -2.753 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.277 4.986 -4.429 1.00 0.00 H new ATOM 313 N PRO A 23 -9.900 7.092 -1.314 1.00 0.00 N ATOM 314 CA PRO A 23 -10.898 7.963 -0.657 1.00 0.00 C ATOM 315 C PRO A 23 -10.947 7.772 0.857 1.00 0.00 C ATOM 316 O PRO A 23 -11.405 8.629 1.601 1.00 0.00 O ATOM 317 CB PRO A 23 -12.224 7.529 -1.293 1.00 0.00 C ATOM 318 CG PRO A 23 -11.989 6.152 -1.805 1.00 0.00 C ATOM 319 CD PRO A 23 -10.537 6.071 -2.167 1.00 0.00 C ATOM 0 HA PRO A 23 -10.663 9.018 -0.797 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -13.033 7.543 -0.562 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -12.511 8.204 -2.099 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -12.242 5.409 -1.048 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -12.616 5.949 -2.673 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -10.132 5.078 -1.972 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -10.377 6.278 -3.225 1.00 0.00 H new ATOM 327 N PHE A 24 -10.461 6.656 1.287 1.00 0.00 N ATOM 328 CA PHE A 24 -10.450 6.295 2.678 1.00 0.00 C ATOM 329 C PHE A 24 -9.074 6.483 3.300 1.00 0.00 C ATOM 330 O PHE A 24 -8.861 6.147 4.461 1.00 0.00 O ATOM 331 CB PHE A 24 -10.967 4.848 2.846 1.00 0.00 C ATOM 332 CG PHE A 24 -10.526 3.918 1.745 1.00 0.00 C ATOM 333 CD1 PHE A 24 -9.297 3.309 1.776 1.00 0.00 C ATOM 334 CD2 PHE A 24 -11.354 3.684 0.663 1.00 0.00 C ATOM 335 CE1 PHE A 24 -8.897 2.486 0.751 1.00 0.00 C ATOM 336 CE2 PHE A 24 -10.966 2.863 -0.363 1.00 0.00 C ATOM 337 CZ PHE A 24 -9.730 2.262 -0.326 1.00 0.00 C ATOM 0 H PHE A 24 -10.051 5.951 0.675 1.00 0.00 H new ATOM 0 HA PHE A 24 -11.121 6.965 3.216 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -10.620 4.456 3.802 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -12.056 4.862 2.884 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -8.637 3.478 2.614 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -12.324 4.157 0.626 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.927 2.013 0.788 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -11.629 2.689 -1.198 1.00 0.00 H new ATOM 0 HZ PHE A 24 -9.413 1.619 -1.134 1.00 0.00 H new ATOM 347 N CYS A 25 -8.149 7.049 2.546 1.00 0.00 N ATOM 348 CA CYS A 25 -6.807 7.231 3.045 1.00 0.00 C ATOM 349 C CYS A 25 -6.287 8.614 2.727 1.00 0.00 C ATOM 350 O CYS A 25 -5.470 8.799 1.821 1.00 0.00 O ATOM 351 CB CYS A 25 -5.856 6.166 2.500 1.00 0.00 C ATOM 352 SG CYS A 25 -6.392 4.463 2.826 1.00 0.00 S ATOM 0 H CYS A 25 -8.304 7.386 1.596 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.850 7.122 4.129 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.751 6.303 1.424 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.869 6.316 2.938 1.00 0.00 H new ATOM 357 N HIS A 26 -6.816 9.589 3.412 1.00 0.00 N ATOM 358 CA HIS A 26 -6.363 10.951 3.275 1.00 0.00 C ATOM 359 C HIS A 26 -5.598 11.308 4.523 1.00 0.00 C ATOM 360 O HIS A 26 -6.201 11.569 5.579 1.00 0.00 O ATOM 361 CB HIS A 26 -7.537 11.936 3.090 1.00 0.00 C ATOM 362 CG HIS A 26 -8.376 11.717 1.864 1.00 0.00 C ATOM 363 ND1 HIS A 26 -9.747 11.862 1.842 1.00 0.00 N ATOM 364 CD2 HIS A 26 -8.013 11.413 0.594 1.00 0.00 C ATOM 365 CE1 HIS A 26 -10.169 11.648 0.593 1.00 0.00 C ATOM 366 NE2 HIS A 26 -9.154 11.373 -0.210 1.00 0.00 N ATOM 0 H HIS A 26 -7.574 9.465 4.083 1.00 0.00 H new ATOM 0 HA HIS A 26 -5.736 11.028 2.387 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -8.182 11.874 3.966 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -7.137 12.949 3.059 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -7.003 11.231 0.258 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -11.202 11.693 0.280 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -9.196 11.173 -1.209 1.00 0.00 H new ATOM 374 N CYS A 27 -4.303 11.274 4.451 1.00 0.00 N ATOM 375 CA CYS A 27 -3.493 11.555 5.609 1.00 0.00 C ATOM 376 C CYS A 27 -2.311 12.394 5.196 1.00 0.00 C ATOM 377 O CYS A 27 -2.020 12.514 3.998 1.00 0.00 O ATOM 378 CB CYS A 27 -2.985 10.258 6.225 1.00 0.00 C ATOM 379 SG CYS A 27 -4.259 8.976 6.556 1.00 0.00 S ATOM 0 H CYS A 27 -3.778 11.055 3.604 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.098 12.088 6.342 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.233 9.833 5.561 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.484 10.496 7.163 1.00 0.00 H new ATOM 384 N ARG A 28 -1.658 12.989 6.150 1.00 0.00 N ATOM 385 CA ARG A 28 -0.481 13.765 5.896 1.00 0.00 C ATOM 386 C ARG A 28 0.725 13.152 6.605 1.00 0.00 C ATOM 387 O ARG A 28 1.056 13.509 7.738 1.00 0.00 O ATOM 388 CB ARG A 28 -0.696 15.239 6.280 1.00 0.00 C ATOM 389 CG ARG A 28 -1.257 15.469 7.683 1.00 0.00 C ATOM 390 CD ARG A 28 -1.350 16.945 7.992 1.00 0.00 C ATOM 391 NE ARG A 28 -0.019 17.573 8.033 1.00 0.00 N ATOM 392 CZ ARG A 28 0.408 18.546 7.206 1.00 0.00 C ATOM 393 NH1 ARG A 28 -0.390 19.025 6.255 1.00 0.00 N ATOM 394 NH2 ARG A 28 1.630 19.039 7.341 1.00 0.00 N ATOM 0 H ARG A 28 -1.929 12.949 7.133 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.275 13.747 4.826 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.256 15.763 6.196 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.374 15.692 5.556 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.244 15.014 7.763 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.619 14.979 8.419 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.963 17.438 7.237 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.850 17.086 8.950 1.00 0.00 H new ATOM 0 HE ARG A 28 0.632 17.244 8.746 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.334 18.655 6.148 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.057 19.762 5.633 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.246 18.682 8.071 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.955 19.776 6.715 1.00 0.00 H new HETATM 408 N NH2 A 29 1.371 12.224 5.953 1.00 0.00 N TER 411 NH2 A 29