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 13 GLN : amide:sc= -1.08! C(o=-0.86!,f=-4.3!) USER MOD Set 1.2: A 22 TYR OH : rot -123:sc= 0.215 USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ -110:sc= 0.142 (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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -152:sc= 1.1 (180deg=0.546) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 10.550 4.217 5.197 1.00 0.00 N ATOM 2 CA HIS A 1 10.729 2.875 5.740 1.00 0.00 C ATOM 3 C HIS A 1 9.475 2.078 5.523 1.00 0.00 C ATOM 4 O HIS A 1 8.381 2.648 5.355 1.00 0.00 O ATOM 5 CB HIS A 1 11.083 2.897 7.241 1.00 0.00 C ATOM 6 CG HIS A 1 12.430 3.462 7.575 1.00 0.00 C ATOM 7 ND1 HIS A 1 12.625 4.645 8.259 1.00 0.00 N ATOM 8 CD2 HIS A 1 13.664 2.951 7.359 1.00 0.00 C ATOM 9 CE1 HIS A 1 13.936 4.812 8.435 1.00 0.00 C ATOM 10 NE2 HIS A 1 14.615 3.805 7.904 1.00 0.00 N ATOM 0 H1 HIS A 1 11.141 4.330 4.349 1.00 0.00 H new ATOM 0 H2 HIS A 1 9.551 4.359 4.944 1.00 0.00 H new ATOM 0 H3 HIS A 1 10.829 4.920 5.910 1.00 0.00 H new ATOM 0 HA HIS A 1 11.565 2.412 5.216 1.00 0.00 H new ATOM 0 HB2 HIS A 1 10.324 3.476 7.768 1.00 0.00 H new ATOM 0 HB3 HIS A 1 11.030 1.878 7.625 1.00 0.00 H new ATOM 0 HD2 HIS A 1 13.876 2.026 6.844 1.00 0.00 H new ATOM 0 HE1 HIS A 1 14.384 5.654 8.942 1.00 0.00 H new ATOM 0 HE2 HIS A 1 15.628 3.682 7.897 1.00 0.00 H new ATOM 20 N GLY A 2 9.620 0.785 5.502 1.00 0.00 N ATOM 21 CA GLY A 2 8.520 -0.085 5.300 1.00 0.00 C ATOM 22 C GLY A 2 8.842 -1.065 4.222 1.00 0.00 C ATOM 23 O GLY A 2 9.877 -0.941 3.563 1.00 0.00 O ATOM 0 H GLY A 2 10.514 0.311 5.626 1.00 0.00 H new ATOM 0 HA2 GLY A 2 8.287 -0.612 6.225 1.00 0.00 H new ATOM 0 HA3 GLY A 2 7.635 0.490 5.029 1.00 0.00 H new ATOM 27 N GLU A 3 7.997 -2.017 4.027 1.00 0.00 N ATOM 28 CA GLU A 3 8.209 -2.999 3.004 1.00 0.00 C ATOM 29 C GLU A 3 7.387 -2.667 1.781 1.00 0.00 C ATOM 30 O GLU A 3 6.583 -1.729 1.792 1.00 0.00 O ATOM 31 CB GLU A 3 7.871 -4.403 3.510 1.00 0.00 C ATOM 32 CG GLU A 3 8.853 -4.953 4.527 1.00 0.00 C ATOM 33 CD GLU A 3 10.251 -5.074 3.960 1.00 0.00 C ATOM 34 OE1 GLU A 3 10.491 -5.966 3.138 1.00 0.00 O ATOM 35 OE2 GLU A 3 11.134 -4.287 4.330 1.00 0.00 O ATOM 0 H GLU A 3 7.140 -2.143 4.566 1.00 0.00 H new ATOM 0 HA GLU A 3 9.265 -2.984 2.733 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.876 -4.386 3.955 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.828 -5.083 2.659 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.872 -4.302 5.401 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.514 -5.932 4.866 1.00 0.00 H new ATOM 42 N GLY A 4 7.599 -3.410 0.743 1.00 0.00 N ATOM 43 CA GLY A 4 6.847 -3.267 -0.460 1.00 0.00 C ATOM 44 C GLY A 4 6.022 -4.496 -0.663 1.00 0.00 C ATOM 45 O GLY A 4 5.985 -5.071 -1.754 1.00 0.00 O ATOM 0 H GLY A 4 8.308 -4.142 0.707 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.206 -2.388 -0.401 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.516 -3.118 -1.307 1.00 0.00 H new ATOM 49 N THR A 5 5.406 -4.923 0.406 1.00 0.00 N ATOM 50 CA THR A 5 4.597 -6.103 0.429 1.00 0.00 C ATOM 51 C THR A 5 3.196 -5.790 -0.066 1.00 0.00 C ATOM 52 O THR A 5 2.635 -6.511 -0.902 1.00 0.00 O ATOM 53 CB THR A 5 4.498 -6.625 1.877 1.00 0.00 C ATOM 54 OG1 THR A 5 5.814 -6.736 2.437 1.00 0.00 O ATOM 55 CG2 THR A 5 3.791 -7.978 1.934 1.00 0.00 C ATOM 0 H THR A 5 5.457 -4.445 1.306 1.00 0.00 H new ATOM 0 HA THR A 5 5.053 -6.853 -0.217 1.00 0.00 H new ATOM 0 HB THR A 5 3.909 -5.915 2.458 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.751 -7.066 3.358 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.738 -8.318 2.968 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.783 -7.879 1.532 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.347 -8.705 1.342 1.00 0.00 H new ATOM 63 N PHE A 6 2.660 -4.698 0.411 1.00 0.00 N ATOM 64 CA PHE A 6 1.296 -4.371 0.162 1.00 0.00 C ATOM 65 C PHE A 6 1.208 -2.942 -0.341 1.00 0.00 C ATOM 66 O PHE A 6 1.421 -1.990 0.406 1.00 0.00 O ATOM 67 CB PHE A 6 0.540 -4.540 1.475 1.00 0.00 C ATOM 68 CG PHE A 6 -0.937 -4.729 1.356 1.00 0.00 C ATOM 69 CD1 PHE A 6 -1.439 -5.864 0.766 1.00 0.00 C ATOM 70 CD2 PHE A 6 -1.816 -3.806 1.874 1.00 0.00 C ATOM 71 CE1 PHE A 6 -2.789 -6.077 0.686 1.00 0.00 C ATOM 72 CE2 PHE A 6 -3.175 -4.007 1.795 1.00 0.00 C ATOM 73 CZ PHE A 6 -3.665 -5.146 1.199 1.00 0.00 C ATOM 0 H PHE A 6 3.162 -4.017 0.981 1.00 0.00 H new ATOM 0 HA PHE A 6 0.861 -5.020 -0.598 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.955 -5.398 2.004 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.726 -3.663 2.095 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.759 -6.598 0.360 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.435 -2.914 2.348 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.167 -6.975 0.221 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.855 -3.272 2.200 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.731 -5.309 1.134 1.00 0.00 H new ATOM 83 N THR A 7 0.924 -2.794 -1.605 1.00 0.00 N ATOM 84 CA THR A 7 0.853 -1.483 -2.221 1.00 0.00 C ATOM 85 C THR A 7 -0.458 -0.781 -1.838 1.00 0.00 C ATOM 86 O THR A 7 -0.535 0.445 -1.794 1.00 0.00 O ATOM 87 CB THR A 7 1.028 -1.553 -3.783 1.00 0.00 C ATOM 88 OG1 THR A 7 1.050 -0.236 -4.354 1.00 0.00 O ATOM 89 CG2 THR A 7 -0.080 -2.372 -4.442 1.00 0.00 C ATOM 0 H THR A 7 0.735 -3.569 -2.241 1.00 0.00 H new ATOM 0 HA THR A 7 1.686 -0.893 -1.838 1.00 0.00 H new ATOM 0 HB THR A 7 1.981 -2.047 -3.973 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.161 -0.302 -5.325 1.00 0.00 H new ATOM 0 HG21 THR A 7 0.077 -2.396 -5.520 1.00 0.00 H new ATOM 0 HG22 THR A 7 -0.063 -3.389 -4.050 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.046 -1.916 -4.226 1.00 0.00 H new ATOM 97 N SER A 8 -1.450 -1.561 -1.485 1.00 0.00 N ATOM 98 CA SER A 8 -2.747 -1.042 -1.127 1.00 0.00 C ATOM 99 C SER A 8 -2.810 -0.699 0.371 1.00 0.00 C ATOM 100 O SER A 8 -3.896 -0.533 0.940 1.00 0.00 O ATOM 101 CB SER A 8 -3.784 -2.091 -1.482 1.00 0.00 C ATOM 102 OG SER A 8 -3.610 -2.513 -2.831 1.00 0.00 O ATOM 0 H SER A 8 -1.380 -2.578 -1.438 1.00 0.00 H new ATOM 0 HA SER A 8 -2.942 -0.120 -1.674 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.693 -2.945 -0.811 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.786 -1.684 -1.346 1.00 0.00 H new ATOM 0 HG SER A 8 -4.282 -3.191 -3.051 1.00 0.00 H new ATOM 108 N ASP A 9 -1.643 -0.591 1.004 1.00 0.00 N ATOM 109 CA ASP A 9 -1.578 -0.270 2.422 1.00 0.00 C ATOM 110 C ASP A 9 -1.881 1.180 2.624 1.00 0.00 C ATOM 111 O ASP A 9 -1.097 2.053 2.224 1.00 0.00 O ATOM 112 CB ASP A 9 -0.218 -0.570 3.018 1.00 0.00 C ATOM 113 CG ASP A 9 -0.193 -0.324 4.494 1.00 0.00 C ATOM 114 OD1 ASP A 9 -0.839 -1.065 5.253 1.00 0.00 O ATOM 115 OD2 ASP A 9 0.458 0.607 4.908 1.00 0.00 O ATOM 0 H ASP A 9 -0.736 -0.721 0.557 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.315 -0.895 2.927 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.046 -1.608 2.818 1.00 0.00 H new ATOM 0 HB3 ASP A 9 0.536 0.050 2.533 1.00 0.00 H new ATOM 120 N CYS A 10 -2.988 1.437 3.254 1.00 0.00 N ATOM 121 CA CYS A 10 -3.460 2.778 3.466 1.00 0.00 C ATOM 122 C CYS A 10 -2.476 3.571 4.334 1.00 0.00 C ATOM 123 O CYS A 10 -2.341 4.810 4.191 1.00 0.00 O ATOM 124 CB CYS A 10 -4.846 2.753 4.096 1.00 0.00 C ATOM 125 SG CYS A 10 -5.657 4.366 4.099 1.00 0.00 S ATOM 0 H CYS A 10 -3.597 0.716 3.640 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.530 3.279 2.501 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.470 2.041 3.556 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.765 2.393 5.122 1.00 0.00 H new ATOM 130 N SER A 11 -1.770 2.870 5.211 1.00 0.00 N ATOM 131 CA SER A 11 -0.767 3.491 6.016 1.00 0.00 C ATOM 132 C SER A 11 0.354 4.022 5.123 1.00 0.00 C ATOM 133 O SER A 11 0.716 5.188 5.214 1.00 0.00 O ATOM 134 CB SER A 11 -0.240 2.524 7.077 1.00 0.00 C ATOM 135 OG SER A 11 -1.314 1.974 7.841 1.00 0.00 O ATOM 0 H SER A 11 -1.885 1.869 5.372 1.00 0.00 H new ATOM 0 HA SER A 11 -1.207 4.334 6.548 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.320 1.721 6.597 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.453 3.045 7.738 1.00 0.00 H new ATOM 0 HG SER A 11 -0.955 1.357 8.513 1.00 0.00 H new ATOM 141 N LYS A 12 0.801 3.188 4.194 1.00 0.00 N ATOM 142 CA LYS A 12 1.866 3.504 3.269 1.00 0.00 C ATOM 143 C LYS A 12 1.548 4.742 2.466 1.00 0.00 C ATOM 144 O LYS A 12 2.360 5.662 2.376 1.00 0.00 O ATOM 145 CB LYS A 12 2.063 2.338 2.333 1.00 0.00 C ATOM 146 CG LYS A 12 3.110 2.573 1.279 1.00 0.00 C ATOM 147 CD LYS A 12 3.249 1.371 0.400 1.00 0.00 C ATOM 148 CE LYS A 12 3.917 0.208 1.113 1.00 0.00 C ATOM 149 NZ LYS A 12 5.263 0.572 1.596 1.00 0.00 N ATOM 0 H LYS A 12 0.419 2.251 4.065 1.00 0.00 H new ATOM 0 HA LYS A 12 2.775 3.695 3.840 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.339 1.459 2.916 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.115 2.112 1.845 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.840 3.441 0.678 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.066 2.797 1.752 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.263 1.063 0.052 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.831 1.635 -0.483 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.300 -0.107 1.955 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.990 -0.642 0.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.859 -0.279 1.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.689 1.264 0.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.190 0.988 2.546 1.00 0.00 H new ATOM 163 N GLN A 13 0.339 4.792 1.944 1.00 0.00 N ATOM 164 CA GLN A 13 -0.073 5.860 1.093 1.00 0.00 C ATOM 165 C GLN A 13 -0.123 7.191 1.835 1.00 0.00 C ATOM 166 O GLN A 13 0.110 8.258 1.240 1.00 0.00 O ATOM 167 CB GLN A 13 -1.392 5.502 0.428 1.00 0.00 C ATOM 168 CG GLN A 13 -1.308 4.182 -0.351 1.00 0.00 C ATOM 169 CD GLN A 13 -0.175 4.179 -1.377 1.00 0.00 C ATOM 170 OE1 GLN A 13 0.178 5.206 -1.937 1.00 0.00 O ATOM 171 NE2 GLN A 13 0.395 3.036 -1.628 1.00 0.00 N ATOM 0 H GLN A 13 -0.378 4.085 2.106 1.00 0.00 H new ATOM 0 HA GLN A 13 0.671 5.995 0.308 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.171 5.425 1.187 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.685 6.304 -0.250 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.162 3.359 0.349 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.255 4.003 -0.860 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.081 2.193 -1.147 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.155 2.983 -2.306 1.00 0.00 H new ATOM 180 N CYS A 14 -0.387 7.146 3.123 1.00 0.00 N ATOM 181 CA CYS A 14 -0.346 8.356 3.913 1.00 0.00 C ATOM 182 C CYS A 14 1.061 8.691 4.379 1.00 0.00 C ATOM 183 O CYS A 14 1.422 9.865 4.445 1.00 0.00 O ATOM 184 CB CYS A 14 -1.350 8.345 5.058 1.00 0.00 C ATOM 185 SG CYS A 14 -3.073 8.501 4.484 1.00 0.00 S ATOM 0 H CYS A 14 -0.628 6.299 3.638 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.655 9.164 3.250 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.242 7.419 5.622 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.124 9.163 5.742 1.00 0.00 H new ATOM 190 N GLU A 15 1.874 7.671 4.643 1.00 0.00 N ATOM 191 CA GLU A 15 3.258 7.887 5.057 1.00 0.00 C ATOM 192 C GLU A 15 4.071 8.480 3.910 1.00 0.00 C ATOM 193 O GLU A 15 4.963 9.297 4.130 1.00 0.00 O ATOM 194 CB GLU A 15 3.897 6.582 5.527 1.00 0.00 C ATOM 195 CG GLU A 15 3.227 5.953 6.735 1.00 0.00 C ATOM 196 CD GLU A 15 3.269 6.826 7.955 1.00 0.00 C ATOM 197 OE1 GLU A 15 4.337 6.914 8.595 1.00 0.00 O ATOM 198 OE2 GLU A 15 2.233 7.423 8.324 1.00 0.00 O ATOM 0 H GLU A 15 1.600 6.691 4.578 1.00 0.00 H new ATOM 0 HA GLU A 15 3.254 8.590 5.890 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.880 5.867 4.704 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.944 6.770 5.765 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.188 5.730 6.491 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.713 5.003 6.959 1.00 0.00 H new ATOM 205 N GLU A 16 3.751 8.078 2.684 1.00 0.00 N ATOM 206 CA GLU A 16 4.375 8.673 1.517 1.00 0.00 C ATOM 207 C GLU A 16 3.806 10.064 1.308 1.00 0.00 C ATOM 208 O GLU A 16 4.522 11.009 0.961 1.00 0.00 O ATOM 209 CB GLU A 16 4.165 7.823 0.255 1.00 0.00 C ATOM 210 CG GLU A 16 4.807 6.445 0.309 1.00 0.00 C ATOM 211 CD GLU A 16 4.783 5.742 -1.031 1.00 0.00 C ATOM 212 OE1 GLU A 16 5.684 6.011 -1.867 1.00 0.00 O ATOM 213 OE2 GLU A 16 3.897 4.904 -1.282 1.00 0.00 O ATOM 0 H GLU A 16 3.069 7.349 2.478 1.00 0.00 H new ATOM 0 HA GLU A 16 5.449 8.726 1.694 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.095 7.705 0.086 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.566 8.363 -0.603 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.839 6.541 0.647 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.286 5.834 1.046 1.00 0.00 H new ATOM 220 N GLY A 17 2.525 10.185 1.551 1.00 0.00 N ATOM 221 CA GLY A 17 1.860 11.449 1.426 1.00 0.00 C ATOM 222 C GLY A 17 1.214 11.606 0.086 1.00 0.00 C ATOM 223 O GLY A 17 1.459 12.581 -0.629 1.00 0.00 O ATOM 0 H GLY A 17 1.922 9.415 1.838 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.105 11.541 2.207 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.578 12.254 1.580 1.00 0.00 H new ATOM 227 N ILE A 18 0.422 10.635 -0.288 1.00 0.00 N ATOM 228 CA ILE A 18 -0.267 10.699 -1.544 1.00 0.00 C ATOM 229 C ILE A 18 -1.728 11.055 -1.307 1.00 0.00 C ATOM 230 O ILE A 18 -2.121 12.208 -1.462 1.00 0.00 O ATOM 231 CB ILE A 18 -0.126 9.382 -2.355 1.00 0.00 C ATOM 232 CG1 ILE A 18 1.365 9.041 -2.536 1.00 0.00 C ATOM 233 CG2 ILE A 18 -0.803 9.525 -3.721 1.00 0.00 C ATOM 234 CD1 ILE A 18 1.624 7.749 -3.280 1.00 0.00 C ATOM 0 H ILE A 18 0.240 9.794 0.260 1.00 0.00 H new ATOM 0 HA ILE A 18 0.194 11.480 -2.148 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.614 8.575 -1.809 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.850 9.858 -3.071 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.833 8.981 -1.554 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.697 8.595 -4.279 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.861 9.745 -3.581 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.334 10.337 -4.276 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.699 7.586 -3.363 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.172 6.919 -2.737 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.188 7.810 -4.277 1.00 0.00 H new ATOM 246 N GLY A 19 -2.517 10.084 -0.877 1.00 0.00 N ATOM 247 CA GLY A 19 -3.924 10.340 -0.619 1.00 0.00 C ATOM 248 C GLY A 19 -4.718 10.574 -1.893 1.00 0.00 C ATOM 249 O GLY A 19 -5.692 11.316 -1.894 1.00 0.00 O ATOM 0 H GLY A 19 -2.214 9.126 -0.702 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.350 9.494 -0.080 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.018 11.212 0.029 1.00 0.00 H new ATOM 253 N HIS A 20 -4.288 9.956 -2.969 1.00 0.00 N ATOM 254 CA HIS A 20 -4.943 10.085 -4.253 1.00 0.00 C ATOM 255 C HIS A 20 -5.235 8.707 -4.783 1.00 0.00 C ATOM 256 O HIS A 20 -4.319 7.898 -4.892 1.00 0.00 O ATOM 257 CB HIS A 20 -4.048 10.848 -5.238 1.00 0.00 C ATOM 258 CG HIS A 20 -4.659 11.033 -6.604 1.00 0.00 C ATOM 259 ND1 HIS A 20 -3.994 10.797 -7.786 1.00 0.00 N ATOM 260 CD2 HIS A 20 -5.898 11.457 -6.953 1.00 0.00 C ATOM 261 CE1 HIS A 20 -4.820 11.075 -8.796 1.00 0.00 C ATOM 262 NE2 HIS A 20 -5.998 11.484 -8.341 1.00 0.00 N ATOM 0 H HIS A 20 -3.470 9.346 -2.980 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.871 10.644 -4.135 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.816 11.827 -4.819 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -3.103 10.315 -5.343 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -6.683 11.730 -6.264 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.565 10.980 -9.841 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -6.809 11.761 -8.894 1.00 0.00 H new ATOM 270 N LYS A 21 -6.504 8.458 -5.114 1.00 0.00 N ATOM 271 CA LYS A 21 -6.999 7.157 -5.581 1.00 0.00 C ATOM 272 C LYS A 21 -7.154 6.200 -4.428 1.00 0.00 C ATOM 273 O LYS A 21 -7.371 5.000 -4.614 1.00 0.00 O ATOM 274 CB LYS A 21 -6.152 6.558 -6.727 1.00 0.00 C ATOM 275 CG LYS A 21 -6.164 7.382 -8.011 1.00 0.00 C ATOM 276 CD LYS A 21 -7.559 7.455 -8.608 1.00 0.00 C ATOM 277 CE LYS A 21 -7.553 8.172 -9.944 1.00 0.00 C ATOM 278 NZ LYS A 21 -8.878 8.154 -10.589 1.00 0.00 N ATOM 0 H LYS A 21 -7.233 9.169 -5.064 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.985 7.329 -6.012 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.122 6.453 -6.386 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.518 5.556 -6.949 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.802 8.389 -7.803 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.479 6.941 -8.735 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.955 6.447 -8.736 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -8.225 7.974 -7.918 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.235 9.204 -9.799 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.823 7.703 -10.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.828 8.655 -11.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -9.172 7.170 -10.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -9.571 8.625 -9.972 1.00 0.00 H new ATOM 292 N TYR A 22 -7.128 6.745 -3.234 1.00 0.00 N ATOM 293 CA TYR A 22 -7.231 5.969 -2.027 1.00 0.00 C ATOM 294 C TYR A 22 -8.373 6.547 -1.211 1.00 0.00 C ATOM 295 O TYR A 22 -8.170 7.447 -0.383 1.00 0.00 O ATOM 296 CB TYR A 22 -5.912 6.008 -1.219 1.00 0.00 C ATOM 297 CG TYR A 22 -4.680 5.804 -2.071 1.00 0.00 C ATOM 298 CD1 TYR A 22 -4.609 4.768 -2.984 1.00 0.00 C ATOM 299 CD2 TYR A 22 -3.608 6.678 -1.995 1.00 0.00 C ATOM 300 CE1 TYR A 22 -3.523 4.607 -3.795 1.00 0.00 C ATOM 301 CE2 TYR A 22 -2.515 6.516 -2.804 1.00 0.00 C ATOM 302 CZ TYR A 22 -2.479 5.485 -3.704 1.00 0.00 C ATOM 303 OH TYR A 22 -1.380 5.330 -4.504 1.00 0.00 O ATOM 0 H TYR A 22 -7.034 7.748 -3.075 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.421 4.924 -2.271 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.836 6.968 -0.707 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.944 5.238 -0.449 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.431 4.071 -3.057 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.634 7.496 -1.290 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.489 3.792 -4.503 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.683 7.201 -2.732 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.578 5.247 -3.946 1.00 0.00 H new ATOM 313 N PRO A 23 -9.608 6.070 -1.458 1.00 0.00 N ATOM 314 CA PRO A 23 -10.826 6.617 -0.826 1.00 0.00 C ATOM 315 C PRO A 23 -10.885 6.352 0.676 1.00 0.00 C ATOM 316 O PRO A 23 -11.683 6.943 1.402 1.00 0.00 O ATOM 317 CB PRO A 23 -11.958 5.871 -1.548 1.00 0.00 C ATOM 318 CG PRO A 23 -11.342 4.611 -2.034 1.00 0.00 C ATOM 319 CD PRO A 23 -9.932 4.959 -2.389 1.00 0.00 C ATOM 0 HA PRO A 23 -10.878 7.702 -0.917 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -12.790 5.669 -0.873 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -12.354 6.461 -2.375 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -11.373 3.839 -1.265 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -11.879 4.221 -2.899 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -9.262 4.111 -2.251 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -9.844 5.269 -3.430 1.00 0.00 H new ATOM 327 N PHE A 24 -10.033 5.487 1.121 1.00 0.00 N ATOM 328 CA PHE A 24 -9.962 5.081 2.499 1.00 0.00 C ATOM 329 C PHE A 24 -8.793 5.731 3.231 1.00 0.00 C ATOM 330 O PHE A 24 -8.595 5.498 4.422 1.00 0.00 O ATOM 331 CB PHE A 24 -9.899 3.542 2.584 1.00 0.00 C ATOM 332 CG PHE A 24 -9.081 2.904 1.489 1.00 0.00 C ATOM 333 CD1 PHE A 24 -7.715 2.767 1.595 1.00 0.00 C ATOM 334 CD2 PHE A 24 -9.702 2.462 0.339 1.00 0.00 C ATOM 335 CE1 PHE A 24 -6.981 2.203 0.570 1.00 0.00 C ATOM 336 CE2 PHE A 24 -8.988 1.901 -0.683 1.00 0.00 C ATOM 337 CZ PHE A 24 -7.620 1.770 -0.576 1.00 0.00 C ATOM 0 H PHE A 24 -9.345 5.027 0.525 1.00 0.00 H new ATOM 0 HA PHE A 24 -10.865 5.425 3.003 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.481 3.258 3.550 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -10.913 3.144 2.546 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.212 3.104 2.489 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -10.773 2.561 0.244 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -5.910 2.101 0.664 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -9.495 1.561 -1.574 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.051 1.332 -1.383 1.00 0.00 H new ATOM 347 N CYS A 25 -8.049 6.572 2.541 1.00 0.00 N ATOM 348 CA CYS A 25 -6.878 7.183 3.134 1.00 0.00 C ATOM 349 C CYS A 25 -7.020 8.677 3.226 1.00 0.00 C ATOM 350 O CYS A 25 -7.157 9.369 2.209 1.00 0.00 O ATOM 351 CB CYS A 25 -5.619 6.840 2.348 1.00 0.00 C ATOM 352 SG CYS A 25 -5.275 5.063 2.231 1.00 0.00 S ATOM 0 H CYS A 25 -8.233 6.846 1.576 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.788 6.779 4.142 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.711 7.248 1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.767 7.333 2.815 1.00 0.00 H new ATOM 357 N HIS A 26 -7.018 9.169 4.428 1.00 0.00 N ATOM 358 CA HIS A 26 -7.050 10.585 4.673 1.00 0.00 C ATOM 359 C HIS A 26 -5.676 10.968 5.162 1.00 0.00 C ATOM 360 O HIS A 26 -5.330 10.715 6.318 1.00 0.00 O ATOM 361 CB HIS A 26 -8.104 10.949 5.733 1.00 0.00 C ATOM 362 CG HIS A 26 -9.511 10.547 5.392 1.00 0.00 C ATOM 363 ND1 HIS A 26 -10.489 11.430 5.003 1.00 0.00 N ATOM 364 CD2 HIS A 26 -10.102 9.329 5.429 1.00 0.00 C ATOM 365 CE1 HIS A 26 -11.622 10.750 4.823 1.00 0.00 C ATOM 366 NE2 HIS A 26 -11.440 9.458 5.072 1.00 0.00 N ATOM 0 H HIS A 26 -6.994 8.599 5.273 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.319 11.120 3.762 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -7.826 10.479 6.676 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -8.079 12.027 5.894 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -9.612 8.404 5.694 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -12.560 11.190 4.517 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -12.137 8.715 5.014 1.00 0.00 H new ATOM 374 N CYS A 27 -4.883 11.508 4.302 1.00 0.00 N ATOM 375 CA CYS A 27 -3.522 11.829 4.643 1.00 0.00 C ATOM 376 C CYS A 27 -3.420 13.326 4.921 1.00 0.00 C ATOM 377 O CYS A 27 -4.119 14.117 4.281 1.00 0.00 O ATOM 378 CB CYS A 27 -2.615 11.418 3.481 1.00 0.00 C ATOM 379 SG CYS A 27 -2.930 9.710 2.837 1.00 0.00 S ATOM 0 H CYS A 27 -5.148 11.742 3.345 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.208 11.291 5.538 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.743 12.130 2.666 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.576 11.486 3.804 1.00 0.00 H new ATOM 384 N ARG A 28 -2.609 13.712 5.894 1.00 0.00 N ATOM 385 CA ARG A 28 -2.448 15.120 6.265 1.00 0.00 C ATOM 386 C ARG A 28 -1.694 15.891 5.176 1.00 0.00 C ATOM 387 O ARG A 28 -2.302 16.471 4.274 1.00 0.00 O ATOM 388 CB ARG A 28 -1.722 15.263 7.619 1.00 0.00 C ATOM 389 CG ARG A 28 -2.442 14.646 8.807 1.00 0.00 C ATOM 390 CD ARG A 28 -3.785 15.311 9.075 1.00 0.00 C ATOM 391 NE ARG A 28 -4.469 14.703 10.222 1.00 0.00 N ATOM 392 CZ ARG A 28 -5.687 15.035 10.669 1.00 0.00 C ATOM 393 NH1 ARG A 28 -6.409 15.958 10.044 1.00 0.00 N ATOM 394 NH2 ARG A 28 -6.188 14.422 11.728 1.00 0.00 N ATOM 0 H ARG A 28 -2.045 13.068 6.449 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.446 15.548 6.366 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.736 14.806 7.535 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.566 16.323 7.819 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.595 13.582 8.624 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.814 14.730 9.694 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.634 16.374 9.262 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.415 15.229 8.190 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.974 13.964 10.722 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.037 16.422 9.215 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.336 16.203 10.393 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.647 13.699 12.202 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.115 14.672 12.071 1.00 0.00 H new HETATM 408 N NH2 A 29 -0.384 15.894 5.255 1.00 0.00 N TER 411 NH2 A 29