USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 189 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 20 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 5 CYS SG : rot 110:sc= -0.566 USER MOD Set 2.2: A 8 CYS SG : rot -39:sc= 0.162 USER MOD Set 2.3: A 21 HIS : no HD1:sc= -0.122 K(o=-2.4,f=-9.8!) USER MOD Set 2.4: A 25 LYS NZ :NH3+ -113:sc= 0.454 (180deg=-1.17) USER MOD Set 2.5: A 26 HIS : no HE2:sc= -2.35 K(o=-2.4,f=-5.4!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0.554 K(o=0.55,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.547 X(o=-0.55,f=-0.069) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 123:sc= 0.583 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN :FLIP amide:sc= 0.147 F(o=-0.4,f=0.15) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -32:sc= 0.672 USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.534 6.260 -0.059 1.00 0.00 N ATOM 40 CA TYR A 3 -6.831 5.233 -0.895 1.00 0.00 C ATOM 41 C TYR A 3 -6.811 3.939 -0.069 1.00 0.00 C ATOM 42 O TYR A 3 -6.804 4.000 1.144 1.00 0.00 O ATOM 43 CB TYR A 3 -5.376 5.657 -1.175 1.00 0.00 C ATOM 44 CG TYR A 3 -5.290 7.053 -1.815 1.00 0.00 C ATOM 45 CD1 TYR A 3 -6.007 7.368 -2.955 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.475 8.020 -1.252 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.910 8.625 -3.517 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.376 9.275 -1.814 1.00 0.00 C ATOM 49 CZ TYR A 3 -5.095 9.587 -2.951 1.00 0.00 C ATOM 50 OH TYR A 3 -5.007 10.841 -3.519 1.00 0.00 O ATOM 0 HA TYR A 3 -7.341 5.110 -1.850 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.812 5.652 -0.242 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.907 4.927 -1.835 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.647 6.626 -3.408 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.910 7.788 -0.361 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.476 8.859 -4.407 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.734 10.017 -1.363 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.391 11.395 -2.995 1.00 0.00 H new ATOM 60 N GLN A 4 -6.792 2.804 -0.721 1.00 0.00 N ATOM 61 CA GLN A 4 -6.775 1.514 0.045 1.00 0.00 C ATOM 62 C GLN A 4 -5.555 0.672 -0.357 1.00 0.00 C ATOM 63 O GLN A 4 -4.783 1.058 -1.213 1.00 0.00 O ATOM 64 CB GLN A 4 -8.085 0.753 -0.262 1.00 0.00 C ATOM 65 CG GLN A 4 -8.483 -0.146 0.930 1.00 0.00 C ATOM 66 CD GLN A 4 -9.454 -1.219 0.445 1.00 0.00 C ATOM 67 OE1 GLN A 4 -10.655 -1.040 0.440 1.00 0.00 O ATOM 68 NE2 GLN A 4 -8.958 -2.346 0.022 1.00 0.00 N ATOM 0 H GLN A 4 -6.788 2.711 -1.737 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.704 1.713 1.114 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.884 1.464 -0.471 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.957 0.144 -1.157 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.597 -0.609 1.364 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.946 0.453 1.714 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.949 -2.493 0.028 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.579 -3.082 -0.315 1.00 0.00 H new ATOM 77 N CYS A 5 -5.433 -0.458 0.290 1.00 0.00 N ATOM 78 CA CYS A 5 -4.303 -1.404 0.017 1.00 0.00 C ATOM 79 C CYS A 5 -4.915 -2.564 -0.767 1.00 0.00 C ATOM 80 O CYS A 5 -6.090 -2.826 -0.610 1.00 0.00 O ATOM 81 CB CYS A 5 -3.728 -1.922 1.337 1.00 0.00 C ATOM 82 SG CYS A 5 -2.493 -3.236 1.195 1.00 0.00 S ATOM 0 H CYS A 5 -6.081 -0.774 1.011 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.496 -0.921 -0.534 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.280 -1.084 1.870 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.551 -2.287 1.952 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.324 -2.770 1.523 1.00 0.00 H new ATOM 87 N GLN A 6 -4.113 -3.221 -1.571 1.00 0.00 N ATOM 88 CA GLN A 6 -4.641 -4.370 -2.380 1.00 0.00 C ATOM 89 C GLN A 6 -3.928 -5.680 -2.007 1.00 0.00 C ATOM 90 O GLN A 6 -3.668 -6.532 -2.835 1.00 0.00 O ATOM 91 CB GLN A 6 -4.426 -4.030 -3.875 1.00 0.00 C ATOM 92 CG GLN A 6 -4.996 -2.625 -4.229 1.00 0.00 C ATOM 93 CD GLN A 6 -6.461 -2.458 -3.800 1.00 0.00 C ATOM 94 OE1 GLN A 6 -7.337 -3.201 -4.200 1.00 0.00 O ATOM 95 NE2 GLN A 6 -6.771 -1.486 -2.984 1.00 0.00 N ATOM 0 H GLN A 6 -3.123 -3.015 -1.703 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.701 -4.518 -2.175 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.361 -4.061 -4.107 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.909 -4.786 -4.494 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -4.390 -1.859 -3.746 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.915 -2.464 -5.304 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.045 -0.856 -2.642 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.739 -1.357 -2.689 1.00 0.00 H new ATOM 104 N TYR A 7 -3.644 -5.775 -0.736 1.00 0.00 N ATOM 105 CA TYR A 7 -2.957 -6.968 -0.155 1.00 0.00 C ATOM 106 C TYR A 7 -3.765 -7.395 1.075 1.00 0.00 C ATOM 107 O TYR A 7 -4.252 -8.505 1.165 1.00 0.00 O ATOM 108 CB TYR A 7 -1.533 -6.599 0.280 1.00 0.00 C ATOM 109 CG TYR A 7 -0.634 -6.186 -0.896 1.00 0.00 C ATOM 110 CD1 TYR A 7 -0.172 -7.129 -1.796 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.263 -4.863 -1.069 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.646 -6.758 -2.845 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.552 -4.495 -2.117 1.00 0.00 C ATOM 114 CZ TYR A 7 1.014 -5.437 -3.011 1.00 0.00 C ATOM 115 OH TYR A 7 1.833 -5.062 -4.058 1.00 0.00 O ATOM 0 H TYR A 7 -3.867 -5.051 -0.053 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.895 -7.770 -0.891 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.579 -5.781 0.999 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.084 -7.450 0.792 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.453 -8.165 -1.677 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.616 -4.113 -0.376 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.000 -7.505 -3.540 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.831 -3.459 -2.239 1.00 0.00 H new ATOM 0 HH TYR A 7 1.988 -4.095 -4.022 1.00 0.00 H new ATOM 125 N CYS A 8 -3.870 -6.457 1.984 1.00 0.00 N ATOM 126 CA CYS A 8 -4.607 -6.649 3.268 1.00 0.00 C ATOM 127 C CYS A 8 -5.782 -5.657 3.348 1.00 0.00 C ATOM 128 O CYS A 8 -6.279 -5.206 2.334 1.00 0.00 O ATOM 129 CB CYS A 8 -3.627 -6.416 4.425 1.00 0.00 C ATOM 130 SG CYS A 8 -3.046 -4.719 4.667 1.00 0.00 S ATOM 0 H CYS A 8 -3.457 -5.530 1.881 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.011 -7.660 3.327 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.104 -6.747 5.347 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.758 -7.055 4.269 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.839 -4.162 3.511 1.00 0.00 H new ATOM 135 N GLU A 9 -6.178 -5.356 4.562 1.00 0.00 N ATOM 136 CA GLU A 9 -7.304 -4.409 4.823 1.00 0.00 C ATOM 137 C GLU A 9 -6.800 -3.079 5.422 1.00 0.00 C ATOM 138 O GLU A 9 -7.254 -2.630 6.458 1.00 0.00 O ATOM 139 CB GLU A 9 -8.316 -5.144 5.779 1.00 0.00 C ATOM 140 CG GLU A 9 -7.607 -5.974 6.897 1.00 0.00 C ATOM 141 CD GLU A 9 -6.650 -5.114 7.737 1.00 0.00 C ATOM 142 OE1 GLU A 9 -7.159 -4.358 8.551 1.00 0.00 O ATOM 143 OE2 GLU A 9 -5.459 -5.257 7.511 1.00 0.00 O ATOM 0 H GLU A 9 -5.753 -5.740 5.406 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.800 -4.138 3.891 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.971 -4.406 6.242 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.949 -5.806 5.189 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -8.359 -6.420 7.548 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.052 -6.794 6.442 1.00 0.00 H new ATOM 150 N PHE A 10 -5.866 -2.479 4.725 1.00 0.00 N ATOM 151 CA PHE A 10 -5.277 -1.174 5.178 1.00 0.00 C ATOM 152 C PHE A 10 -5.780 -0.053 4.262 1.00 0.00 C ATOM 153 O PHE A 10 -5.559 -0.084 3.067 1.00 0.00 O ATOM 154 CB PHE A 10 -3.727 -1.231 5.106 1.00 0.00 C ATOM 155 CG PHE A 10 -3.135 0.139 5.505 1.00 0.00 C ATOM 156 CD1 PHE A 10 -2.947 0.479 6.833 1.00 0.00 C ATOM 157 CD2 PHE A 10 -2.796 1.060 4.528 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.428 1.715 7.175 1.00 0.00 C ATOM 159 CE2 PHE A 10 -2.276 2.294 4.870 1.00 0.00 C ATOM 160 CZ PHE A 10 -2.094 2.622 6.191 1.00 0.00 C ATOM 0 H PHE A 10 -5.481 -2.840 3.852 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.580 -0.984 6.208 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.351 -2.008 5.772 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.410 -1.495 4.097 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.207 -0.226 7.609 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.940 0.811 3.487 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.284 1.970 8.215 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.012 3.001 4.097 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.691 3.587 6.459 1.00 0.00 H new ATOM 170 N ARG A 11 -6.447 0.899 4.866 1.00 0.00 N ATOM 171 CA ARG A 11 -6.996 2.061 4.103 1.00 0.00 C ATOM 172 C ARG A 11 -6.441 3.335 4.756 1.00 0.00 C ATOM 173 O ARG A 11 -6.442 3.465 5.966 1.00 0.00 O ATOM 174 CB ARG A 11 -8.555 1.988 4.165 1.00 0.00 C ATOM 175 CG ARG A 11 -9.123 2.178 5.599 1.00 0.00 C ATOM 176 CD ARG A 11 -9.469 3.658 5.873 1.00 0.00 C ATOM 177 NE ARG A 11 -9.994 3.740 7.270 1.00 0.00 N ATOM 178 CZ ARG A 11 -9.437 4.514 8.166 1.00 0.00 C ATOM 179 NH1 ARG A 11 -8.136 4.610 8.242 1.00 0.00 N ATOM 180 NH2 ARG A 11 -10.222 5.176 8.971 1.00 0.00 N ATOM 0 H ARG A 11 -6.636 0.920 5.868 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.706 2.055 3.052 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.974 2.753 3.512 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.882 1.023 3.777 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.015 1.564 5.723 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.393 1.831 6.331 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.586 4.287 5.757 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.212 4.017 5.161 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.805 3.180 7.531 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.547 4.079 7.600 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.709 5.216 8.943 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.234 5.080 8.889 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.823 5.789 9.682 1.00 0.00 H new ATOM 194 N SER A 12 -5.986 4.235 3.923 1.00 0.00 N ATOM 195 CA SER A 12 -5.402 5.539 4.379 1.00 0.00 C ATOM 196 C SER A 12 -5.636 6.574 3.278 1.00 0.00 C ATOM 197 O SER A 12 -5.777 6.202 2.133 1.00 0.00 O ATOM 198 CB SER A 12 -3.909 5.292 4.649 1.00 0.00 C ATOM 199 OG SER A 12 -3.932 4.529 5.842 1.00 0.00 O ATOM 0 H SER A 12 -5.995 4.118 2.910 1.00 0.00 H new ATOM 0 HA SER A 12 -5.863 5.919 5.291 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.433 4.751 3.831 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.360 6.225 4.775 1.00 0.00 H new ATOM 0 HG SER A 12 -3.468 3.678 5.695 1.00 0.00 H new ATOM 205 N ALA A 13 -5.666 7.841 3.614 1.00 0.00 N ATOM 206 CA ALA A 13 -5.900 8.877 2.554 1.00 0.00 C ATOM 207 C ALA A 13 -4.597 9.590 2.202 1.00 0.00 C ATOM 208 O ALA A 13 -4.581 10.763 1.877 1.00 0.00 O ATOM 209 CB ALA A 13 -6.945 9.882 3.085 1.00 0.00 C ATOM 0 H ALA A 13 -5.541 8.201 4.560 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.269 8.403 1.645 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.132 10.646 2.330 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.874 9.357 3.308 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.568 10.353 3.993 1.00 0.00 H new ATOM 215 N ASP A 14 -3.530 8.832 2.276 1.00 0.00 N ATOM 216 CA ASP A 14 -2.188 9.389 1.953 1.00 0.00 C ATOM 217 C ASP A 14 -1.450 8.380 1.055 1.00 0.00 C ATOM 218 O ASP A 14 -1.819 7.224 0.990 1.00 0.00 O ATOM 219 CB ASP A 14 -1.419 9.624 3.287 1.00 0.00 C ATOM 220 CG ASP A 14 -0.407 10.790 3.190 1.00 0.00 C ATOM 221 OD1 ASP A 14 -0.100 11.229 2.092 1.00 0.00 O ATOM 222 OD2 ASP A 14 0.022 11.184 4.262 1.00 0.00 O ATOM 0 H ASP A 14 -3.535 7.849 2.548 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.265 10.339 1.424 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.134 9.833 4.083 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.891 8.711 3.564 1.00 0.00 H new ATOM 227 N SER A 15 -0.429 8.857 0.395 1.00 0.00 N ATOM 228 CA SER A 15 0.399 8.008 -0.520 1.00 0.00 C ATOM 229 C SER A 15 1.806 8.158 0.066 1.00 0.00 C ATOM 230 O SER A 15 2.719 8.706 -0.517 1.00 0.00 O ATOM 231 CB SER A 15 0.249 8.585 -1.940 1.00 0.00 C ATOM 232 OG SER A 15 1.112 7.791 -2.742 1.00 0.00 O ATOM 0 H SER A 15 -0.123 9.828 0.452 1.00 0.00 H new ATOM 0 HA SER A 15 0.127 6.955 -0.592 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.783 8.523 -2.286 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.533 9.637 -1.973 1.00 0.00 H new ATOM 0 HG SER A 15 1.070 8.099 -3.671 1.00 0.00 H new ATOM 238 N SER A 16 1.838 7.612 1.253 1.00 0.00 N ATOM 239 CA SER A 16 2.991 7.530 2.201 1.00 0.00 C ATOM 240 C SER A 16 2.215 8.016 3.424 1.00 0.00 C ATOM 241 O SER A 16 1.756 9.138 3.412 1.00 0.00 O ATOM 242 CB SER A 16 4.103 8.528 1.892 1.00 0.00 C ATOM 243 OG SER A 16 5.039 8.344 2.945 1.00 0.00 O ATOM 0 H SER A 16 1.006 7.168 1.642 1.00 0.00 H new ATOM 0 HA SER A 16 3.506 6.570 2.235 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.554 8.333 0.919 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.726 9.550 1.869 1.00 0.00 H new ATOM 0 HG SER A 16 5.796 8.954 2.820 1.00 0.00 H new ATOM 249 N ASN A 17 2.046 7.259 4.467 1.00 0.00 N ATOM 250 CA ASN A 17 2.575 5.869 4.627 1.00 0.00 C ATOM 251 C ASN A 17 1.712 4.688 4.120 1.00 0.00 C ATOM 252 O ASN A 17 1.512 3.714 4.819 1.00 0.00 O ATOM 253 CB ASN A 17 2.891 5.700 6.135 1.00 0.00 C ATOM 254 CG ASN A 17 1.633 5.957 6.980 1.00 0.00 C ATOM 255 OD1 ASN A 17 1.609 6.986 7.780 1.00 0.00 O flip ATOM 256 ND2 ASN A 17 0.661 5.229 6.922 1.00 0.00 N flip ATOM 0 H ASN A 17 1.519 7.573 5.282 1.00 0.00 H new ATOM 0 HA ASN A 17 3.440 5.799 3.968 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.264 4.693 6.324 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.680 6.393 6.427 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.666 4.420 6.300 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.159 5.427 7.495 1.00 0.00 H new ATOM 263 N LEU A 18 1.231 4.807 2.909 1.00 0.00 N ATOM 264 CA LEU A 18 0.390 3.721 2.284 1.00 0.00 C ATOM 265 C LEU A 18 1.423 3.000 1.396 1.00 0.00 C ATOM 266 O LEU A 18 1.394 1.799 1.216 1.00 0.00 O ATOM 267 CB LEU A 18 -0.737 4.333 1.427 1.00 0.00 C ATOM 268 CG LEU A 18 -1.424 3.233 0.547 1.00 0.00 C ATOM 269 CD1 LEU A 18 -1.973 2.062 1.403 1.00 0.00 C ATOM 270 CD2 LEU A 18 -2.600 3.883 -0.207 1.00 0.00 C ATOM 0 H LEU A 18 1.383 5.620 2.312 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.108 3.071 3.003 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.478 4.803 2.074 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.330 5.116 0.787 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.679 2.828 -0.138 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.440 1.323 0.752 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.154 1.596 1.951 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.711 2.442 2.109 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.093 3.134 -0.827 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.314 4.287 0.511 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.226 4.688 -0.839 1.00 0.00 H new ATOM 282 N LYS A 19 2.325 3.787 0.864 1.00 0.00 N ATOM 283 CA LYS A 19 3.402 3.244 -0.013 1.00 0.00 C ATOM 284 C LYS A 19 4.361 2.599 0.980 1.00 0.00 C ATOM 285 O LYS A 19 4.751 1.465 0.800 1.00 0.00 O ATOM 286 CB LYS A 19 4.099 4.399 -0.765 1.00 0.00 C ATOM 287 CG LYS A 19 3.097 5.218 -1.622 1.00 0.00 C ATOM 288 CD LYS A 19 2.473 4.372 -2.758 1.00 0.00 C ATOM 289 CE LYS A 19 3.570 3.883 -3.728 1.00 0.00 C ATOM 290 NZ LYS A 19 2.960 3.075 -4.821 1.00 0.00 N ATOM 0 H LYS A 19 2.359 4.797 1.004 1.00 0.00 H new ATOM 0 HA LYS A 19 3.041 2.550 -0.772 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.586 5.058 -0.047 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.881 3.994 -1.408 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.304 5.604 -0.981 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.608 6.080 -2.051 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.944 3.517 -2.336 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.737 4.966 -3.300 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.102 4.736 -4.149 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.304 3.285 -3.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.705 2.750 -5.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.472 2.252 -4.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.276 3.659 -5.344 1.00 0.00 H new ATOM 304 N THR A 20 4.715 3.338 2.004 1.00 0.00 N ATOM 305 CA THR A 20 5.645 2.795 3.045 1.00 0.00 C ATOM 306 C THR A 20 5.029 1.484 3.538 1.00 0.00 C ATOM 307 O THR A 20 5.710 0.483 3.641 1.00 0.00 O ATOM 308 CB THR A 20 5.770 3.811 4.197 1.00 0.00 C ATOM 309 OG1 THR A 20 6.292 4.993 3.600 1.00 0.00 O ATOM 310 CG2 THR A 20 6.862 3.385 5.194 1.00 0.00 C ATOM 0 H THR A 20 4.400 4.295 2.164 1.00 0.00 H new ATOM 0 HA THR A 20 6.645 2.620 2.647 1.00 0.00 H new ATOM 0 HB THR A 20 4.808 3.913 4.699 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.395 5.687 4.284 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.929 4.120 5.996 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.611 2.411 5.614 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.821 3.322 4.679 1.00 0.00 H new ATOM 318 N HIS A 21 3.747 1.555 3.822 1.00 0.00 N ATOM 319 CA HIS A 21 2.998 0.358 4.302 1.00 0.00 C ATOM 320 C HIS A 21 3.379 -0.822 3.374 1.00 0.00 C ATOM 321 O HIS A 21 4.010 -1.752 3.836 1.00 0.00 O ATOM 322 CB HIS A 21 1.474 0.706 4.255 1.00 0.00 C ATOM 323 CG HIS A 21 0.631 -0.550 4.404 1.00 0.00 C ATOM 324 ND1 HIS A 21 0.362 -1.152 5.514 1.00 0.00 N ATOM 325 CD2 HIS A 21 0.010 -1.306 3.431 1.00 0.00 C ATOM 326 CE1 HIS A 21 -0.359 -2.197 5.277 1.00 0.00 C ATOM 327 NE2 HIS A 21 -0.596 -2.328 3.998 1.00 0.00 N ATOM 0 H HIS A 21 3.187 2.403 3.739 1.00 0.00 H new ATOM 0 HA HIS A 21 3.242 0.075 5.326 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.232 1.409 5.052 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.237 1.199 3.312 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.020 -1.093 2.372 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.719 -2.875 6.037 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -1.134 -3.063 3.539 1.00 0.00 H new ATOM 335 N ILE A 22 3.017 -0.768 2.112 1.00 0.00 N ATOM 336 CA ILE A 22 3.369 -1.894 1.179 1.00 0.00 C ATOM 337 C ILE A 22 4.847 -2.339 1.272 1.00 0.00 C ATOM 338 O ILE A 22 5.099 -3.526 1.286 1.00 0.00 O ATOM 339 CB ILE A 22 3.040 -1.466 -0.291 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.500 -1.243 -0.409 1.00 0.00 C ATOM 341 CG2 ILE A 22 3.476 -2.605 -1.269 1.00 0.00 C ATOM 342 CD1 ILE A 22 1.142 -0.627 -1.774 1.00 0.00 C ATOM 0 H ILE A 22 2.497 0.000 1.688 1.00 0.00 H new ATOM 0 HA ILE A 22 2.770 -2.753 1.481 1.00 0.00 H new ATOM 0 HB ILE A 22 3.572 -0.549 -0.545 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.980 -2.193 -0.285 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.160 -0.587 0.392 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.249 -2.311 -2.294 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.548 -2.779 -1.170 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.936 -3.520 -1.026 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.064 -0.480 -1.835 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.646 0.333 -1.883 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.463 -1.298 -2.571 1.00 0.00 H new ATOM 354 N LYS A 23 5.776 -1.413 1.324 1.00 0.00 N ATOM 355 CA LYS A 23 7.224 -1.795 1.410 1.00 0.00 C ATOM 356 C LYS A 23 7.623 -2.616 2.646 1.00 0.00 C ATOM 357 O LYS A 23 8.346 -3.581 2.506 1.00 0.00 O ATOM 358 CB LYS A 23 8.117 -0.524 1.388 1.00 0.00 C ATOM 359 CG LYS A 23 7.960 0.214 0.040 1.00 0.00 C ATOM 360 CD LYS A 23 9.000 1.354 -0.101 1.00 0.00 C ATOM 361 CE LYS A 23 8.799 2.440 0.976 1.00 0.00 C ATOM 362 NZ LYS A 23 9.762 3.553 0.752 1.00 0.00 N ATOM 0 H LYS A 23 5.595 -0.409 1.311 1.00 0.00 H new ATOM 0 HA LYS A 23 7.379 -2.434 0.541 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.840 0.138 2.208 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.160 -0.801 1.540 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.079 -0.493 -0.781 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.953 0.625 -0.037 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.006 0.942 -0.020 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.918 1.802 -1.091 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.777 2.817 0.939 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.946 2.013 1.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.624 4.283 1.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.734 3.188 0.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.602 3.967 -0.189 1.00 0.00 H new ATOM 376 N THR A 24 7.164 -2.238 3.810 1.00 0.00 N ATOM 377 CA THR A 24 7.544 -3.020 5.034 1.00 0.00 C ATOM 378 C THR A 24 6.459 -4.001 5.527 1.00 0.00 C ATOM 379 O THR A 24 6.639 -4.667 6.527 1.00 0.00 O ATOM 380 CB THR A 24 7.935 -1.950 6.095 1.00 0.00 C ATOM 381 OG1 THR A 24 8.424 -2.652 7.232 1.00 0.00 O ATOM 382 CG2 THR A 24 6.773 -1.113 6.629 1.00 0.00 C ATOM 0 H THR A 24 6.553 -1.437 3.970 1.00 0.00 H new ATOM 0 HA THR A 24 8.373 -3.693 4.816 1.00 0.00 H new ATOM 0 HB THR A 24 8.640 -1.281 5.602 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.962 -3.513 7.308 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.147 -0.397 7.361 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.302 -0.577 5.805 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.041 -1.767 7.102 1.00 0.00 H new ATOM 390 N LYS A 25 5.370 -4.060 4.805 1.00 0.00 N ATOM 391 CA LYS A 25 4.233 -4.982 5.160 1.00 0.00 C ATOM 392 C LYS A 25 4.025 -6.099 4.124 1.00 0.00 C ATOM 393 O LYS A 25 3.642 -7.187 4.511 1.00 0.00 O ATOM 394 CB LYS A 25 2.865 -4.228 5.266 1.00 0.00 C ATOM 395 CG LYS A 25 2.654 -3.555 6.645 1.00 0.00 C ATOM 396 CD LYS A 25 3.785 -2.587 7.005 1.00 0.00 C ATOM 397 CE LYS A 25 3.380 -1.735 8.221 1.00 0.00 C ATOM 398 NZ LYS A 25 2.248 -0.835 7.857 1.00 0.00 N ATOM 0 H LYS A 25 5.212 -3.500 3.967 1.00 0.00 H new ATOM 0 HA LYS A 25 4.524 -5.402 6.123 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.812 -3.469 4.485 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.053 -4.931 5.082 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.706 -3.016 6.641 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.580 -4.324 7.414 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.695 -3.144 7.228 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.007 -1.941 6.155 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.090 -2.382 9.049 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.230 -1.144 8.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.570 0.154 7.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.911 -1.070 6.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.472 -0.960 8.538 1.00 0.00 H new ATOM 412 N HIS A 26 4.269 -5.833 2.861 1.00 0.00 N ATOM 413 CA HIS A 26 4.066 -6.889 1.814 1.00 0.00 C ATOM 414 C HIS A 26 5.264 -7.251 0.932 1.00 0.00 C ATOM 415 O HIS A 26 5.607 -8.411 0.818 1.00 0.00 O ATOM 416 CB HIS A 26 2.897 -6.432 0.919 1.00 0.00 C ATOM 417 CG HIS A 26 1.654 -6.151 1.778 1.00 0.00 C ATOM 418 ND1 HIS A 26 1.085 -7.008 2.560 1.00 0.00 N ATOM 419 CD2 HIS A 26 0.888 -5.003 1.912 1.00 0.00 C ATOM 420 CE1 HIS A 26 0.060 -6.468 3.135 1.00 0.00 C ATOM 421 NE2 HIS A 26 -0.097 -5.226 2.759 1.00 0.00 N ATOM 0 H HIS A 26 4.599 -4.934 2.510 1.00 0.00 H new ATOM 0 HA HIS A 26 3.874 -7.809 2.367 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.179 -5.534 0.369 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.672 -7.201 0.180 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.398 -7.968 2.703 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.070 -4.069 1.401 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.584 -6.978 3.836 1.00 0.00 H new