USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 201 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 3 CYS SG : rot -133:sc= 0.41 USER MOD Set 1.2: A 6 CYS SG : rot 14:sc= 0.308 USER MOD Set 1.3: A 19 HIS : no HE2:sc= 0.214 K(o=-0.75,f=-3.4) USER MOD Set 1.4: A 20 GLN : amide:sc= 0.106 K(o=-0.75,f=-1.4) USER MOD Set 1.5: A 23 HIS : no HD1:sc= -1.79 K(o=-0.75,f=-4.3) USER MOD Single : A 1 TYR N :NH3+ -175:sc= 1.25 (180deg=1.17) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.1) USER MOD Single : A 9 SER OG : rot 49:sc= 0.523 USER MOD Single : A 13 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0191) USER MOD Single : A 14 SER OG : rot 101:sc= 0.0658 USER MOD Single : A 17 SER OG : rot 72:sc= 1.19 USER MOD Single : A 24 LYS NZ :NH3+ 167:sc= -0.013 (180deg=-0.192) USER MOD ----------------------------------------------------------------- ATOM 7 N TYR A 1 7.758 -2.016 2.090 1.00 0.00 N ATOM 8 CA TYR A 1 6.532 -1.693 2.799 1.00 0.00 C ATOM 9 C TYR A 1 5.407 -2.516 2.174 1.00 0.00 C ATOM 10 O TYR A 1 5.306 -2.574 0.946 1.00 0.00 O ATOM 11 CB TYR A 1 6.267 -0.185 2.729 1.00 0.00 C ATOM 12 CG TYR A 1 7.313 0.641 3.453 1.00 0.00 C ATOM 13 CD1 TYR A 1 7.179 0.882 4.833 1.00 0.00 C ATOM 14 CD2 TYR A 1 8.451 1.110 2.770 1.00 0.00 C ATOM 15 CE1 TYR A 1 8.156 1.628 5.515 1.00 0.00 C ATOM 16 CE2 TYR A 1 9.432 1.846 3.455 1.00 0.00 C ATOM 17 CZ TYR A 1 9.284 2.106 4.827 1.00 0.00 C ATOM 18 OH TYR A 1 10.204 2.864 5.487 1.00 0.00 O ATOM 0 H1 TYR A 1 8.560 -1.536 2.546 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.912 -3.044 2.113 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.681 -1.700 1.102 1.00 0.00 H new ATOM 0 HA TYR A 1 6.605 -1.943 3.857 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.230 0.123 1.684 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.287 0.025 3.158 1.00 0.00 H new ATOM 0 HD1 TYR A 1 6.325 0.494 5.368 1.00 0.00 H new ATOM 0 HD2 TYR A 1 8.570 0.903 1.717 1.00 0.00 H new ATOM 0 HE1 TYR A 1 8.039 1.834 6.569 1.00 0.00 H new ATOM 0 HE2 TYR A 1 10.300 2.212 2.927 1.00 0.00 H new ATOM 0 HH TYR A 1 10.924 3.114 4.871 1.00 0.00 H new ATOM 28 N LYS A 2 4.587 -3.160 3.011 1.00 0.00 N ATOM 29 CA LYS A 2 3.508 -4.039 2.582 1.00 0.00 C ATOM 30 C LYS A 2 2.125 -3.496 2.935 1.00 0.00 C ATOM 31 O LYS A 2 1.935 -2.832 3.951 1.00 0.00 O ATOM 32 CB LYS A 2 3.659 -5.409 3.262 1.00 0.00 C ATOM 33 CG LYS A 2 5.004 -6.102 3.022 1.00 0.00 C ATOM 34 CD LYS A 2 5.295 -6.266 1.526 1.00 0.00 C ATOM 35 CE LYS A 2 6.372 -7.326 1.279 1.00 0.00 C ATOM 36 NZ LYS A 2 7.625 -7.005 1.983 1.00 0.00 N ATOM 0 H LYS A 2 4.661 -3.079 4.025 1.00 0.00 H new ATOM 0 HA LYS A 2 3.582 -4.115 1.497 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.518 -5.283 4.335 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.861 -6.063 2.910 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.801 -5.522 3.487 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.001 -7.081 3.502 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.380 -6.547 1.004 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.619 -5.312 1.110 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.008 -8.299 1.610 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.566 -7.405 0.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.360 -7.688 1.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.932 -6.045 1.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.469 -7.054 3.010 1.00 0.00 H new ATOM 50 N CYS A 3 1.161 -3.833 2.081 1.00 0.00 N ATOM 51 CA CYS A 3 -0.259 -3.559 2.212 1.00 0.00 C ATOM 52 C CYS A 3 -0.866 -4.857 2.738 1.00 0.00 C ATOM 53 O CYS A 3 -0.880 -5.855 2.025 1.00 0.00 O ATOM 54 CB CYS A 3 -0.835 -3.226 0.831 1.00 0.00 C ATOM 55 SG CYS A 3 -2.597 -3.537 0.650 1.00 0.00 S ATOM 0 H CYS A 3 1.372 -4.340 1.221 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.468 -2.718 2.873 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.643 -2.175 0.617 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.299 -3.807 0.080 1.00 0.00 H new ATOM 0 HG CYS A 3 -2.813 -4.173 -0.463 1.00 0.00 H new ATOM 60 N GLY A 4 -1.350 -4.863 3.981 1.00 0.00 N ATOM 61 CA GLY A 4 -1.921 -6.051 4.614 1.00 0.00 C ATOM 62 C GLY A 4 -2.931 -6.801 3.737 1.00 0.00 C ATOM 63 O GLY A 4 -3.001 -8.025 3.782 1.00 0.00 O ATOM 0 H GLY A 4 -1.356 -4.038 4.580 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.113 -6.731 4.882 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.410 -5.756 5.542 1.00 0.00 H new ATOM 67 N LEU A 5 -3.715 -6.067 2.946 1.00 0.00 N ATOM 68 CA LEU A 5 -4.743 -6.635 2.083 1.00 0.00 C ATOM 69 C LEU A 5 -4.169 -7.261 0.803 1.00 0.00 C ATOM 70 O LEU A 5 -4.830 -8.098 0.194 1.00 0.00 O ATOM 71 CB LEU A 5 -5.781 -5.551 1.751 1.00 0.00 C ATOM 72 CG LEU A 5 -6.394 -4.889 3.000 1.00 0.00 C ATOM 73 CD1 LEU A 5 -7.312 -3.744 2.568 1.00 0.00 C ATOM 74 CD2 LEU A 5 -7.199 -5.885 3.844 1.00 0.00 C ATOM 0 H LEU A 5 -3.651 -5.051 2.888 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.222 -7.450 2.625 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.310 -4.784 1.136 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.579 -5.993 1.154 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.573 -4.516 3.613 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.747 -3.274 3.450 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.735 -3.006 2.011 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -8.109 -4.135 1.935 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.612 -5.374 4.714 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.011 -6.297 3.245 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.546 -6.693 4.174 1.00 0.00 H new ATOM 86 N CYS A 6 -2.958 -6.874 0.388 1.00 0.00 N ATOM 87 CA CYS A 6 -2.286 -7.372 -0.811 1.00 0.00 C ATOM 88 C CYS A 6 -0.815 -6.957 -0.683 1.00 0.00 C ATOM 89 O CYS A 6 -0.437 -5.841 -1.022 1.00 0.00 O ATOM 90 CB CYS A 6 -3.010 -6.913 -2.098 1.00 0.00 C ATOM 91 SG CYS A 6 -2.638 -5.306 -2.840 1.00 0.00 S ATOM 0 H CYS A 6 -2.404 -6.184 0.895 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.323 -8.458 -0.896 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.822 -7.670 -2.860 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.080 -6.930 -1.889 1.00 0.00 H new ATOM 0 HG CYS A 6 -1.551 -4.826 -2.313 1.00 0.00 H new ATOM 96 N GLU A 7 0.020 -7.844 -0.133 1.00 0.00 N ATOM 97 CA GLU A 7 1.417 -7.601 0.217 1.00 0.00 C ATOM 98 C GLU A 7 2.390 -7.335 -0.937 1.00 0.00 C ATOM 99 O GLU A 7 3.375 -8.048 -1.116 1.00 0.00 O ATOM 100 CB GLU A 7 1.914 -8.724 1.138 1.00 0.00 C ATOM 101 CG GLU A 7 1.030 -8.866 2.386 1.00 0.00 C ATOM 102 CD GLU A 7 1.674 -9.782 3.421 1.00 0.00 C ATOM 103 OE1 GLU A 7 1.757 -10.994 3.130 1.00 0.00 O ATOM 104 OE2 GLU A 7 2.090 -9.248 4.473 1.00 0.00 O ATOM 0 H GLU A 7 -0.277 -8.794 0.089 1.00 0.00 H new ATOM 0 HA GLU A 7 1.414 -6.643 0.736 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.925 -9.666 0.590 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.941 -8.519 1.440 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.857 -7.883 2.825 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.056 -9.264 2.101 1.00 0.00 H new ATOM 111 N ARG A 8 2.138 -6.268 -1.685 1.00 0.00 N ATOM 112 CA ARG A 8 2.997 -5.777 -2.741 1.00 0.00 C ATOM 113 C ARG A 8 4.187 -5.113 -2.043 1.00 0.00 C ATOM 114 O ARG A 8 4.010 -4.362 -1.087 1.00 0.00 O ATOM 115 CB ARG A 8 2.224 -4.767 -3.593 1.00 0.00 C ATOM 116 CG ARG A 8 1.117 -5.438 -4.418 1.00 0.00 C ATOM 117 CD ARG A 8 0.184 -4.399 -5.053 1.00 0.00 C ATOM 118 NE ARG A 8 0.918 -3.442 -5.893 1.00 0.00 N ATOM 119 CZ ARG A 8 0.349 -2.497 -6.654 1.00 0.00 C ATOM 120 NH1 ARG A 8 -0.979 -2.397 -6.728 1.00 0.00 N ATOM 121 NH2 ARG A 8 1.116 -1.652 -7.342 1.00 0.00 N ATOM 0 H ARG A 8 1.297 -5.704 -1.564 1.00 0.00 H new ATOM 0 HA ARG A 8 3.336 -6.573 -3.405 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.784 -4.008 -2.946 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.914 -4.254 -4.262 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.565 -6.052 -5.199 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.539 -6.106 -3.779 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.569 -4.908 -5.655 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.347 -3.860 -4.268 1.00 0.00 H new ATOM 0 HE ARG A 8 1.936 -3.502 -5.897 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.569 -3.043 -6.203 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.404 -1.675 -7.309 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.132 -1.726 -7.288 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.687 -0.931 -7.923 1.00 0.00 H new ATOM 135 N SER A 9 5.398 -5.404 -2.508 1.00 0.00 N ATOM 136 CA SER A 9 6.641 -4.895 -1.952 1.00 0.00 C ATOM 137 C SER A 9 6.916 -3.465 -2.423 1.00 0.00 C ATOM 138 O SER A 9 7.610 -3.283 -3.425 1.00 0.00 O ATOM 139 CB SER A 9 7.758 -5.844 -2.400 1.00 0.00 C ATOM 140 OG SER A 9 7.669 -6.013 -3.802 1.00 0.00 O ATOM 0 H SER A 9 5.543 -6.020 -3.308 1.00 0.00 H new ATOM 0 HA SER A 9 6.582 -4.856 -0.864 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.732 -5.437 -2.129 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.663 -6.806 -1.896 1.00 0.00 H new ATOM 0 HG SER A 9 7.595 -5.136 -4.233 1.00 0.00 H new ATOM 146 N PHE A 10 6.401 -2.454 -1.719 1.00 0.00 N ATOM 147 CA PHE A 10 6.647 -1.063 -2.084 1.00 0.00 C ATOM 148 C PHE A 10 7.968 -0.607 -1.475 1.00 0.00 C ATOM 149 O PHE A 10 8.124 -0.632 -0.257 1.00 0.00 O ATOM 150 CB PHE A 10 5.520 -0.170 -1.573 1.00 0.00 C ATOM 151 CG PHE A 10 4.168 -0.481 -2.177 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.888 -0.114 -3.506 1.00 0.00 C ATOM 153 CD2 PHE A 10 3.215 -1.192 -1.430 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.652 -0.454 -4.083 1.00 0.00 C ATOM 155 CE2 PHE A 10 1.991 -1.558 -2.016 1.00 0.00 C ATOM 156 CZ PHE A 10 1.710 -1.189 -3.342 1.00 0.00 C ATOM 0 H PHE A 10 5.812 -2.576 -0.895 1.00 0.00 H new ATOM 0 HA PHE A 10 6.692 -0.987 -3.170 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.454 -0.269 -0.490 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.770 0.870 -1.783 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.622 0.429 -4.083 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.423 -1.458 -0.404 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.426 -0.151 -5.095 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.267 -2.123 -1.447 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.770 -1.470 -3.793 1.00 0.00 H new ATOM 166 N VAL A 11 8.924 -0.183 -2.302 1.00 0.00 N ATOM 167 CA VAL A 11 10.209 0.288 -1.851 1.00 0.00 C ATOM 168 C VAL A 11 10.086 1.460 -0.863 1.00 0.00 C ATOM 169 O VAL A 11 10.893 1.567 0.056 1.00 0.00 O ATOM 170 CB VAL A 11 11.045 0.582 -3.107 1.00 0.00 C ATOM 171 CG1 VAL A 11 10.637 1.852 -3.861 1.00 0.00 C ATOM 172 CG2 VAL A 11 12.512 0.638 -2.732 1.00 0.00 C ATOM 0 H VAL A 11 8.814 -0.162 -3.316 1.00 0.00 H new ATOM 0 HA VAL A 11 10.726 -0.469 -1.262 1.00 0.00 H new ATOM 0 HB VAL A 11 10.853 -0.236 -3.801 1.00 0.00 H new ATOM 0 HG11 VAL A 11 11.280 1.980 -4.732 1.00 0.00 H new ATOM 0 HG12 VAL A 11 9.600 1.765 -4.185 1.00 0.00 H new ATOM 0 HG13 VAL A 11 10.741 2.715 -3.203 1.00 0.00 H new ATOM 0 HG21 VAL A 11 13.107 0.846 -3.621 1.00 0.00 H new ATOM 0 HG22 VAL A 11 12.670 1.427 -1.997 1.00 0.00 H new ATOM 0 HG23 VAL A 11 12.816 -0.319 -2.308 1.00 0.00 H new ATOM 182 N GLU A 12 9.079 2.327 -1.039 1.00 0.00 N ATOM 183 CA GLU A 12 8.822 3.475 -0.179 1.00 0.00 C ATOM 184 C GLU A 12 7.383 3.436 0.350 1.00 0.00 C ATOM 185 O GLU A 12 6.452 3.046 -0.358 1.00 0.00 O ATOM 186 CB GLU A 12 9.158 4.792 -0.902 1.00 0.00 C ATOM 187 CG GLU A 12 8.219 5.193 -2.052 1.00 0.00 C ATOM 188 CD GLU A 12 8.304 4.276 -3.270 1.00 0.00 C ATOM 189 OE1 GLU A 12 7.661 3.205 -3.221 1.00 0.00 O ATOM 190 OE2 GLU A 12 9.013 4.662 -4.223 1.00 0.00 O ATOM 0 H GLU A 12 8.409 2.241 -1.803 1.00 0.00 H new ATOM 0 HA GLU A 12 9.481 3.424 0.688 1.00 0.00 H new ATOM 0 HB2 GLU A 12 9.161 5.596 -0.166 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.171 4.717 -1.297 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.193 5.198 -1.685 1.00 0.00 H new ATOM 0 HG3 GLU A 12 8.453 6.212 -2.360 1.00 0.00 H new ATOM 197 N LYS A 13 7.204 3.848 1.608 1.00 0.00 N ATOM 198 CA LYS A 13 5.907 3.869 2.269 1.00 0.00 C ATOM 199 C LYS A 13 4.902 4.771 1.548 1.00 0.00 C ATOM 200 O LYS A 13 3.703 4.510 1.577 1.00 0.00 O ATOM 201 CB LYS A 13 6.075 4.248 3.747 1.00 0.00 C ATOM 202 CG LYS A 13 6.508 5.702 3.983 1.00 0.00 C ATOM 203 CD LYS A 13 7.009 5.911 5.422 1.00 0.00 C ATOM 204 CE LYS A 13 5.994 5.505 6.498 1.00 0.00 C ATOM 205 NZ LYS A 13 4.708 6.208 6.337 1.00 0.00 N ATOM 0 H LYS A 13 7.967 4.179 2.198 1.00 0.00 H new ATOM 0 HA LYS A 13 5.487 2.864 2.223 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.131 4.074 4.264 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.812 3.584 4.198 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.297 5.967 3.279 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.669 6.370 3.788 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.924 5.337 5.565 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.267 6.961 5.558 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.827 4.429 6.452 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.405 5.722 7.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.074 5.957 7.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.871 7.235 6.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.270 5.929 5.436 1.00 0.00 H new ATOM 219 N SER A 14 5.375 5.840 0.904 1.00 0.00 N ATOM 220 CA SER A 14 4.537 6.778 0.178 1.00 0.00 C ATOM 221 C SER A 14 3.655 6.058 -0.848 1.00 0.00 C ATOM 222 O SER A 14 2.446 6.287 -0.907 1.00 0.00 O ATOM 223 CB SER A 14 5.456 7.810 -0.485 1.00 0.00 C ATOM 224 OG SER A 14 6.506 8.131 0.410 1.00 0.00 O ATOM 0 H SER A 14 6.367 6.076 0.876 1.00 0.00 H new ATOM 0 HA SER A 14 3.854 7.281 0.862 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.862 7.411 -1.415 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.892 8.707 -0.742 1.00 0.00 H new ATOM 0 HG SER A 14 7.317 7.645 0.151 1.00 0.00 H new ATOM 230 N ALA A 15 4.262 5.176 -1.648 1.00 0.00 N ATOM 231 CA ALA A 15 3.554 4.426 -2.672 1.00 0.00 C ATOM 232 C ALA A 15 2.498 3.547 -2.013 1.00 0.00 C ATOM 233 O ALA A 15 1.336 3.583 -2.404 1.00 0.00 O ATOM 234 CB ALA A 15 4.536 3.594 -3.498 1.00 0.00 C ATOM 0 H ALA A 15 5.259 4.967 -1.598 1.00 0.00 H new ATOM 0 HA ALA A 15 3.056 5.116 -3.353 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.990 3.038 -4.261 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.259 4.254 -3.978 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.060 2.896 -2.845 1.00 0.00 H new ATOM 240 N LEU A 16 2.896 2.774 -1.001 1.00 0.00 N ATOM 241 CA LEU A 16 2.016 1.910 -0.250 1.00 0.00 C ATOM 242 C LEU A 16 0.821 2.698 0.301 1.00 0.00 C ATOM 243 O LEU A 16 -0.323 2.241 0.240 1.00 0.00 O ATOM 244 CB LEU A 16 2.887 1.287 0.844 1.00 0.00 C ATOM 245 CG LEU A 16 2.216 0.313 1.807 1.00 0.00 C ATOM 246 CD1 LEU A 16 1.475 1.040 2.914 1.00 0.00 C ATOM 247 CD2 LEU A 16 1.217 -0.653 1.183 1.00 0.00 C ATOM 0 H LEU A 16 3.864 2.739 -0.682 1.00 0.00 H new ATOM 0 HA LEU A 16 1.573 1.127 -0.865 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.714 0.767 0.360 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.320 2.097 1.431 1.00 0.00 H new ATOM 0 HG LEU A 16 3.060 -0.267 2.181 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.010 0.312 3.580 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.177 1.653 3.480 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.705 1.677 2.479 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.802 -1.298 1.958 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.413 -0.089 0.710 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.721 -1.264 0.434 1.00 0.00 H new ATOM 259 N SER A 17 1.088 3.891 0.839 1.00 0.00 N ATOM 260 CA SER A 17 0.061 4.764 1.383 1.00 0.00 C ATOM 261 C SER A 17 -0.911 5.149 0.267 1.00 0.00 C ATOM 262 O SER A 17 -2.111 4.915 0.385 1.00 0.00 O ATOM 263 CB SER A 17 0.695 5.993 2.043 1.00 0.00 C ATOM 264 OG SER A 17 1.618 5.591 3.037 1.00 0.00 O ATOM 0 H SER A 17 2.031 4.275 0.907 1.00 0.00 H new ATOM 0 HA SER A 17 -0.498 4.241 2.159 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.200 6.599 1.291 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.080 6.617 2.487 1.00 0.00 H new ATOM 0 HG SER A 17 2.417 5.217 2.610 1.00 0.00 H new ATOM 270 N ARG A 18 -0.394 5.717 -0.829 1.00 0.00 N ATOM 271 CA ARG A 18 -1.218 6.101 -1.972 1.00 0.00 C ATOM 272 C ARG A 18 -1.990 4.896 -2.514 1.00 0.00 C ATOM 273 O ARG A 18 -3.123 5.034 -2.977 1.00 0.00 O ATOM 274 CB ARG A 18 -0.346 6.718 -3.074 1.00 0.00 C ATOM 275 CG ARG A 18 0.170 8.124 -2.725 1.00 0.00 C ATOM 276 CD ARG A 18 -0.952 9.165 -2.596 1.00 0.00 C ATOM 277 NE ARG A 18 -1.817 9.175 -3.789 1.00 0.00 N ATOM 278 CZ ARG A 18 -3.159 9.212 -3.816 1.00 0.00 C ATOM 279 NH1 ARG A 18 -3.881 9.289 -2.696 1.00 0.00 N ATOM 280 NH2 ARG A 18 -3.789 9.174 -4.990 1.00 0.00 N ATOM 0 H ARG A 18 0.599 5.920 -0.945 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.940 6.847 -1.639 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.504 6.063 -3.264 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.922 6.769 -3.998 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.724 8.078 -1.787 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.871 8.448 -3.494 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.552 8.948 -1.712 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.518 10.154 -2.452 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.345 9.151 -4.693 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.414 9.321 -1.790 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.899 9.316 -2.747 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.252 9.117 -5.855 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.808 9.201 -5.023 1.00 0.00 H new ATOM 294 N HIS A 19 -1.390 3.707 -2.454 1.00 0.00 N ATOM 295 CA HIS A 19 -2.002 2.472 -2.904 1.00 0.00 C ATOM 296 C HIS A 19 -3.261 2.204 -2.079 1.00 0.00 C ATOM 297 O HIS A 19 -4.159 1.567 -2.606 1.00 0.00 O ATOM 298 CB HIS A 19 -0.931 1.380 -2.929 1.00 0.00 C ATOM 299 CG HIS A 19 -1.488 0.008 -3.115 1.00 0.00 C ATOM 300 ND1 HIS A 19 -2.061 -0.503 -4.256 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.703 -0.871 -2.099 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.627 -1.673 -3.917 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.441 -1.925 -2.614 1.00 0.00 N ATOM 0 H HIS A 19 -0.448 3.581 -2.083 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.369 2.518 -3.929 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.227 1.590 -3.734 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.368 1.412 -1.996 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -2.057 -0.076 -5.182 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.362 -0.767 -1.080 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.158 -2.320 -4.599 1.00 0.00 H new ATOM 311 N GLN A 20 -3.414 2.702 -0.844 1.00 0.00 N ATOM 312 CA GLN A 20 -4.679 2.500 -0.150 1.00 0.00 C ATOM 313 C GLN A 20 -5.854 3.223 -0.818 1.00 0.00 C ATOM 314 O GLN A 20 -6.981 3.074 -0.355 1.00 0.00 O ATOM 315 CB GLN A 20 -4.565 2.828 1.334 1.00 0.00 C ATOM 316 CG GLN A 20 -3.422 2.033 1.959 1.00 0.00 C ATOM 317 CD GLN A 20 -3.499 0.539 1.700 1.00 0.00 C ATOM 318 OE1 GLN A 20 -4.446 -0.131 2.103 1.00 0.00 O ATOM 319 NE2 GLN A 20 -2.490 0.010 1.022 1.00 0.00 N ATOM 0 H GLN A 20 -2.707 3.225 -0.328 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.906 1.437 -0.229 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.391 3.896 1.466 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.501 2.593 1.840 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.476 2.411 1.572 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.418 2.206 3.035 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.722 0.602 0.705 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.481 -0.989 0.817 1.00 0.00 H new ATOM 328 N ARG A 21 -5.647 3.974 -1.912 1.00 0.00 N ATOM 329 CA ARG A 21 -6.794 4.476 -2.667 1.00 0.00 C ATOM 330 C ARG A 21 -7.573 3.236 -3.146 1.00 0.00 C ATOM 331 O ARG A 21 -8.795 3.260 -3.276 1.00 0.00 O ATOM 332 CB ARG A 21 -6.354 5.405 -3.804 1.00 0.00 C ATOM 333 CG ARG A 21 -5.595 4.696 -4.933 1.00 0.00 C ATOM 334 CD ARG A 21 -4.952 5.752 -5.840 1.00 0.00 C ATOM 335 NE ARG A 21 -4.181 5.141 -6.931 1.00 0.00 N ATOM 336 CZ ARG A 21 -2.926 4.687 -6.824 1.00 0.00 C ATOM 337 NH1 ARG A 21 -2.309 4.656 -5.642 1.00 0.00 N ATOM 338 NH2 ARG A 21 -2.282 4.262 -7.911 1.00 0.00 N ATOM 0 H ARG A 21 -4.732 4.236 -2.279 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.444 5.098 -2.051 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -7.235 5.892 -4.223 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.721 6.191 -3.392 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.830 4.039 -4.518 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -6.276 4.069 -5.509 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.728 6.392 -6.259 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.298 6.391 -5.246 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.637 5.056 -7.840 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.793 4.981 -4.805 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.353 4.308 -5.575 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.745 4.284 -8.819 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.326 3.915 -7.834 1.00 0.00 H new ATOM 352 N VAL A 22 -6.846 2.131 -3.361 1.00 0.00 N ATOM 353 CA VAL A 22 -7.332 0.819 -3.665 1.00 0.00 C ATOM 354 C VAL A 22 -7.758 0.270 -2.301 1.00 0.00 C ATOM 355 O VAL A 22 -7.037 0.473 -1.327 1.00 0.00 O ATOM 356 CB VAL A 22 -6.115 0.012 -4.149 1.00 0.00 C ATOM 357 CG1 VAL A 22 -6.499 -1.336 -4.683 1.00 0.00 C ATOM 358 CG2 VAL A 22 -5.280 0.655 -5.256 1.00 0.00 C ATOM 0 H VAL A 22 -5.827 2.156 -3.319 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.132 0.788 -4.405 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.519 -0.043 -3.238 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.605 -1.865 -5.011 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.994 -1.910 -3.900 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -7.178 -1.213 -5.527 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.451 -0.003 -5.515 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.904 0.817 -6.135 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.889 1.611 -4.908 1.00 0.00 H new ATOM 368 N HIS A 23 -8.894 -0.419 -2.184 1.00 0.00 N ATOM 369 CA HIS A 23 -9.367 -1.014 -0.929 1.00 0.00 C ATOM 370 C HIS A 23 -9.883 -0.001 0.102 1.00 0.00 C ATOM 371 O HIS A 23 -10.948 -0.206 0.682 1.00 0.00 O ATOM 372 CB HIS A 23 -8.306 -1.875 -0.211 1.00 0.00 C ATOM 373 CG HIS A 23 -7.152 -2.424 -1.010 1.00 0.00 C ATOM 374 ND1 HIS A 23 -7.222 -3.445 -1.932 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.827 -2.116 -0.802 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.963 -3.765 -2.268 1.00 0.00 C ATOM 377 NE2 HIS A 23 -5.093 -3.037 -1.564 1.00 0.00 N ATOM 0 H HIS A 23 -9.523 -0.583 -2.970 1.00 0.00 H new ATOM 0 HA HIS A 23 -10.193 -1.636 -1.274 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.890 -1.277 0.600 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.821 -2.719 0.247 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.433 -1.327 -0.179 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.692 -4.507 -3.004 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -4.078 -3.133 -1.578 1.00 0.00 H new ATOM 385 N LYS A 24 -9.107 1.055 0.366 1.00 0.00 N ATOM 386 CA LYS A 24 -9.342 2.091 1.358 1.00 0.00 C ATOM 387 C LYS A 24 -9.748 1.517 2.718 1.00 0.00 C ATOM 388 O LYS A 24 -10.639 2.031 3.389 1.00 0.00 O ATOM 389 CB LYS A 24 -10.267 3.200 0.827 1.00 0.00 C ATOM 390 CG LYS A 24 -11.694 2.726 0.512 1.00 0.00 C ATOM 391 CD LYS A 24 -12.627 3.925 0.301 1.00 0.00 C ATOM 392 CE LYS A 24 -14.076 3.480 0.060 1.00 0.00 C ATOM 393 NZ LYS A 24 -14.640 2.787 1.232 1.00 0.00 N ATOM 0 H LYS A 24 -8.240 1.213 -0.147 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.390 2.587 1.546 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -10.316 4.002 1.564 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.828 3.623 -0.076 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -11.687 2.102 -0.382 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -12.066 2.108 1.329 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -12.587 4.576 1.174 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -12.280 4.511 -0.550 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -14.688 4.350 -0.177 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -14.114 2.819 -0.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -15.670 2.698 1.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -14.218 1.840 1.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -14.431 3.333 2.092 1.00 0.00 H new