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 154:sc= 0.394 USER MOD Set 1.2: A 6 CYS SG : rot -39:sc= -0.0731 USER MOD Set 1.3: A 19 HIS : no HE2:sc= -2.72 K(o=-3,f=-6.6) USER MOD Set 1.4: A 20 GLN : amide:sc= 0.245 K(o=-3,f=-3.7) USER MOD Set 1.5: A 23 HIS : no HD1:sc= -0.86 K(o=-3,f=-5.5) USER MOD Single : A 1 TYR N :NH3+ 155:sc= 0.403 (180deg=0.00296) USER MOD Single : A 1 TYR OH : rot 46:sc= 1.19 USER MOD Single : A 2 LYS NZ :NH3+ 174:sc= 0.817 (180deg=0.756) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0594) USER MOD Single : A 14 SER OG : rot 138:sc= 1.39 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 168:sc=-0.00244 (180deg=-0.15) USER MOD ----------------------------------------------------------------- ATOM 7 N TYR A 1 6.090 -2.603 1.532 1.00 0.00 N ATOM 8 CA TYR A 1 5.929 -3.037 2.910 1.00 0.00 C ATOM 9 C TYR A 1 4.726 -3.973 3.053 1.00 0.00 C ATOM 10 O TYR A 1 4.003 -4.249 2.095 1.00 0.00 O ATOM 11 CB TYR A 1 5.821 -1.800 3.816 1.00 0.00 C ATOM 12 CG TYR A 1 6.932 -0.767 3.669 1.00 0.00 C ATOM 13 CD1 TYR A 1 8.241 -1.155 3.314 1.00 0.00 C ATOM 14 CD2 TYR A 1 6.673 0.586 3.969 1.00 0.00 C ATOM 15 CE1 TYR A 1 9.253 -0.192 3.182 1.00 0.00 C ATOM 16 CE2 TYR A 1 7.711 1.530 3.921 1.00 0.00 C ATOM 17 CZ TYR A 1 8.987 1.153 3.485 1.00 0.00 C ATOM 18 OH TYR A 1 9.925 2.112 3.253 1.00 0.00 O ATOM 0 H1 TYR A 1 6.594 -1.693 1.511 1.00 0.00 H new ATOM 0 H2 TYR A 1 6.637 -3.314 1.006 1.00 0.00 H new ATOM 0 H3 TYR A 1 5.154 -2.491 1.092 1.00 0.00 H new ATOM 0 HA TYR A 1 6.801 -3.613 3.220 1.00 0.00 H new ATOM 0 HB2 TYR A 1 4.868 -1.310 3.617 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.797 -2.134 4.853 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.465 -2.198 3.143 1.00 0.00 H new ATOM 0 HD2 TYR A 1 5.674 0.897 4.236 1.00 0.00 H new ATOM 0 HE1 TYR A 1 10.237 -0.485 2.847 1.00 0.00 H new ATOM 0 HE2 TYR A 1 7.525 2.551 4.221 1.00 0.00 H new ATOM 0 HH TYR A 1 10.310 1.984 2.361 1.00 0.00 H new ATOM 28 N LYS A 2 4.522 -4.467 4.272 1.00 0.00 N ATOM 29 CA LYS A 2 3.456 -5.397 4.589 1.00 0.00 C ATOM 30 C LYS A 2 2.122 -4.645 4.606 1.00 0.00 C ATOM 31 O LYS A 2 1.613 -4.302 5.670 1.00 0.00 O ATOM 32 CB LYS A 2 3.789 -6.059 5.939 1.00 0.00 C ATOM 33 CG LYS A 2 2.853 -7.208 6.344 1.00 0.00 C ATOM 34 CD LYS A 2 3.072 -8.462 5.485 1.00 0.00 C ATOM 35 CE LYS A 2 2.301 -9.669 6.033 1.00 0.00 C ATOM 36 NZ LYS A 2 0.849 -9.430 6.062 1.00 0.00 N ATOM 0 H LYS A 2 5.104 -4.225 5.074 1.00 0.00 H new ATOM 0 HA LYS A 2 3.366 -6.184 3.840 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.810 -6.438 5.899 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.762 -5.296 6.717 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.016 -7.455 7.393 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.817 -6.881 6.250 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.754 -8.262 4.462 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.136 -8.696 5.448 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.512 -10.544 5.418 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.651 -9.896 7.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.359 -10.303 6.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.635 -8.678 6.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.526 -9.140 5.117 1.00 0.00 H new ATOM 50 N CYS A 3 1.553 -4.390 3.423 1.00 0.00 N ATOM 51 CA CYS A 3 0.267 -3.711 3.294 1.00 0.00 C ATOM 52 C CYS A 3 -0.822 -4.486 4.051 1.00 0.00 C ATOM 53 O CYS A 3 -1.784 -3.892 4.535 1.00 0.00 O ATOM 54 CB CYS A 3 -0.082 -3.480 1.815 1.00 0.00 C ATOM 55 SG CYS A 3 -1.845 -3.215 1.528 1.00 0.00 S ATOM 0 H CYS A 3 1.974 -4.650 2.531 1.00 0.00 H new ATOM 0 HA CYS A 3 0.333 -2.724 3.753 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.472 -2.616 1.449 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.248 -4.340 1.233 1.00 0.00 H new ATOM 0 HG CYS A 3 -2.008 -2.517 0.443 1.00 0.00 H new ATOM 60 N GLY A 4 -0.695 -5.814 4.169 1.00 0.00 N ATOM 61 CA GLY A 4 -1.636 -6.637 4.917 1.00 0.00 C ATOM 62 C GLY A 4 -2.840 -6.976 4.053 1.00 0.00 C ATOM 63 O GLY A 4 -3.207 -8.139 3.916 1.00 0.00 O ATOM 0 H GLY A 4 0.067 -6.343 3.745 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.146 -7.553 5.247 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.960 -6.108 5.813 1.00 0.00 H new ATOM 67 N LEU A 5 -3.444 -5.951 3.449 1.00 0.00 N ATOM 68 CA LEU A 5 -4.581 -6.125 2.559 1.00 0.00 C ATOM 69 C LEU A 5 -4.105 -6.753 1.242 1.00 0.00 C ATOM 70 O LEU A 5 -4.913 -7.289 0.487 1.00 0.00 O ATOM 71 CB LEU A 5 -5.295 -4.782 2.360 1.00 0.00 C ATOM 72 CG LEU A 5 -5.692 -4.107 3.689 1.00 0.00 C ATOM 73 CD1 LEU A 5 -6.397 -2.779 3.408 1.00 0.00 C ATOM 74 CD2 LEU A 5 -6.620 -4.992 4.531 1.00 0.00 C ATOM 0 H LEU A 5 -3.155 -4.980 3.566 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.310 -6.807 2.996 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.645 -4.111 1.798 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.189 -4.938 1.757 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.774 -3.941 4.253 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.675 -2.308 4.351 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.726 -2.120 2.857 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.294 -2.961 2.816 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.873 -4.476 5.457 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.532 -5.200 3.971 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.116 -5.930 4.764 1.00 0.00 H new ATOM 86 N CYS A 6 -2.793 -6.718 0.983 1.00 0.00 N ATOM 87 CA CYS A 6 -2.082 -7.317 -0.109 1.00 0.00 C ATOM 88 C CYS A 6 -0.613 -7.108 0.272 1.00 0.00 C ATOM 89 O CYS A 6 -0.305 -6.619 1.361 1.00 0.00 O ATOM 90 CB CYS A 6 -2.452 -6.718 -1.469 1.00 0.00 C ATOM 91 SG CYS A 6 -1.696 -5.127 -1.839 1.00 0.00 S ATOM 0 H CYS A 6 -2.158 -6.216 1.604 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.329 -8.370 -0.245 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.170 -7.426 -2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.535 -6.607 -1.516 1.00 0.00 H new ATOM 0 HG CYS A 6 -1.672 -4.397 -0.763 1.00 0.00 H new ATOM 96 N GLU A 7 0.284 -7.485 -0.617 1.00 0.00 N ATOM 97 CA GLU A 7 1.729 -7.418 -0.493 1.00 0.00 C ATOM 98 C GLU A 7 2.306 -7.243 -1.899 1.00 0.00 C ATOM 99 O GLU A 7 2.331 -8.191 -2.679 1.00 0.00 O ATOM 100 CB GLU A 7 2.301 -8.697 0.148 1.00 0.00 C ATOM 101 CG GLU A 7 2.140 -8.776 1.678 1.00 0.00 C ATOM 102 CD GLU A 7 0.745 -9.170 2.162 1.00 0.00 C ATOM 103 OE1 GLU A 7 0.070 -9.931 1.434 1.00 0.00 O ATOM 104 OE2 GLU A 7 0.389 -8.709 3.268 1.00 0.00 O ATOM 0 H GLU A 7 0.001 -7.877 -1.515 1.00 0.00 H new ATOM 0 HA GLU A 7 2.000 -6.582 0.152 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.812 -9.562 -0.301 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.361 -8.767 -0.097 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.860 -9.496 2.067 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.396 -7.807 2.106 1.00 0.00 H new ATOM 111 N ARG A 8 2.763 -6.032 -2.212 1.00 0.00 N ATOM 112 CA ARG A 8 3.391 -5.671 -3.477 1.00 0.00 C ATOM 113 C ARG A 8 4.636 -4.836 -3.154 1.00 0.00 C ATOM 114 O ARG A 8 4.700 -4.211 -2.096 1.00 0.00 O ATOM 115 CB ARG A 8 2.411 -4.903 -4.369 1.00 0.00 C ATOM 116 CG ARG A 8 1.185 -5.728 -4.789 1.00 0.00 C ATOM 117 CD ARG A 8 0.153 -4.830 -5.484 1.00 0.00 C ATOM 118 NE ARG A 8 0.720 -4.178 -6.673 1.00 0.00 N ATOM 119 CZ ARG A 8 0.154 -3.165 -7.340 1.00 0.00 C ATOM 120 NH1 ARG A 8 -1.037 -2.692 -6.971 1.00 0.00 N ATOM 121 NH2 ARG A 8 0.788 -2.622 -8.380 1.00 0.00 N ATOM 0 H ARG A 8 2.703 -5.246 -1.565 1.00 0.00 H new ATOM 0 HA ARG A 8 3.680 -6.564 -4.032 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.074 -4.011 -3.841 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.935 -4.565 -5.263 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.490 -6.530 -5.461 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.737 -6.198 -3.914 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.713 -5.425 -5.773 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.200 -4.071 -4.785 1.00 0.00 H new ATOM 0 HE ARG A 8 1.615 -4.525 -7.017 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.524 -3.102 -6.174 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.461 -1.920 -7.485 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.700 -2.979 -8.664 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.361 -1.850 -8.891 1.00 0.00 H new ATOM 135 N SER A 9 5.625 -4.837 -4.053 1.00 0.00 N ATOM 136 CA SER A 9 6.903 -4.163 -3.849 1.00 0.00 C ATOM 137 C SER A 9 6.843 -2.647 -4.056 1.00 0.00 C ATOM 138 O SER A 9 7.287 -2.144 -5.085 1.00 0.00 O ATOM 139 CB SER A 9 7.956 -4.792 -4.768 1.00 0.00 C ATOM 140 OG SER A 9 8.093 -6.170 -4.482 1.00 0.00 O ATOM 0 H SER A 9 5.556 -5.313 -4.953 1.00 0.00 H new ATOM 0 HA SER A 9 7.176 -4.304 -2.803 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.667 -4.656 -5.810 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.913 -4.288 -4.634 1.00 0.00 H new ATOM 0 HG SER A 9 8.767 -6.562 -5.076 1.00 0.00 H new ATOM 146 N PHE A 10 6.329 -1.918 -3.065 1.00 0.00 N ATOM 147 CA PHE A 10 6.277 -0.459 -3.064 1.00 0.00 C ATOM 148 C PHE A 10 7.566 0.112 -2.480 1.00 0.00 C ATOM 149 O PHE A 10 8.045 1.140 -2.937 1.00 0.00 O ATOM 150 CB PHE A 10 5.084 0.027 -2.242 1.00 0.00 C ATOM 151 CG PHE A 10 3.759 -0.321 -2.873 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.437 0.196 -4.140 1.00 0.00 C ATOM 153 CD2 PHE A 10 2.920 -1.268 -2.267 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.323 -0.297 -4.837 1.00 0.00 C ATOM 155 CE2 PHE A 10 1.771 -1.710 -2.936 1.00 0.00 C ATOM 156 CZ PHE A 10 1.518 -1.287 -4.253 1.00 0.00 C ATOM 0 H PHE A 10 5.930 -2.335 -2.224 1.00 0.00 H new ATOM 0 HA PHE A 10 6.166 -0.116 -4.092 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.133 -0.411 -1.245 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.150 1.108 -2.119 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.047 0.973 -4.577 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.159 -1.655 -1.288 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.086 0.084 -5.819 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.080 -2.375 -2.440 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.705 -1.724 -4.814 1.00 0.00 H new ATOM 166 N VAL A 11 8.100 -0.551 -1.452 1.00 0.00 N ATOM 167 CA VAL A 11 9.331 -0.299 -0.697 1.00 0.00 C ATOM 168 C VAL A 11 9.470 1.072 -0.029 1.00 0.00 C ATOM 169 O VAL A 11 10.403 1.282 0.747 1.00 0.00 O ATOM 170 CB VAL A 11 10.575 -0.724 -1.492 1.00 0.00 C ATOM 171 CG1 VAL A 11 10.375 -2.159 -1.979 1.00 0.00 C ATOM 172 CG2 VAL A 11 10.872 0.166 -2.701 1.00 0.00 C ATOM 0 H VAL A 11 7.624 -1.375 -1.085 1.00 0.00 H new ATOM 0 HA VAL A 11 9.242 -0.950 0.172 1.00 0.00 H new ATOM 0 HB VAL A 11 11.426 -0.632 -0.818 1.00 0.00 H new ATOM 0 HG11 VAL A 11 11.250 -2.476 -2.546 1.00 0.00 H new ATOM 0 HG12 VAL A 11 10.239 -2.819 -1.122 1.00 0.00 H new ATOM 0 HG13 VAL A 11 9.493 -2.207 -2.617 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.764 -0.198 -3.210 1.00 0.00 H new ATOM 0 HG22 VAL A 11 10.026 0.141 -3.388 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.037 1.190 -2.367 1.00 0.00 H new ATOM 182 N GLU A 12 8.547 1.990 -0.306 1.00 0.00 N ATOM 183 CA GLU A 12 8.499 3.319 0.291 1.00 0.00 C ATOM 184 C GLU A 12 7.086 3.656 0.789 1.00 0.00 C ATOM 185 O GLU A 12 6.097 3.474 0.075 1.00 0.00 O ATOM 186 CB GLU A 12 9.096 4.384 -0.643 1.00 0.00 C ATOM 187 CG GLU A 12 8.458 4.438 -2.035 1.00 0.00 C ATOM 188 CD GLU A 12 9.066 5.552 -2.881 1.00 0.00 C ATOM 189 OE1 GLU A 12 10.164 5.313 -3.429 1.00 0.00 O ATOM 190 OE2 GLU A 12 8.429 6.627 -2.949 1.00 0.00 O ATOM 0 H GLU A 12 7.791 1.824 -0.971 1.00 0.00 H new ATOM 0 HA GLU A 12 9.136 3.318 1.176 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.993 5.361 -0.172 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.164 4.195 -0.754 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.595 3.481 -2.538 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.384 4.596 -1.939 1.00 0.00 H new ATOM 197 N LYS A 13 7.009 4.144 2.035 1.00 0.00 N ATOM 198 CA LYS A 13 5.792 4.564 2.724 1.00 0.00 C ATOM 199 C LYS A 13 4.882 5.439 1.854 1.00 0.00 C ATOM 200 O LYS A 13 3.663 5.342 1.943 1.00 0.00 O ATOM 201 CB LYS A 13 6.140 5.278 4.043 1.00 0.00 C ATOM 202 CG LYS A 13 7.149 6.430 3.893 1.00 0.00 C ATOM 203 CD LYS A 13 7.362 7.130 5.242 1.00 0.00 C ATOM 204 CE LYS A 13 8.522 8.133 5.187 1.00 0.00 C ATOM 205 NZ LYS A 13 8.318 9.163 4.154 1.00 0.00 N ATOM 0 H LYS A 13 7.840 4.260 2.615 1.00 0.00 H new ATOM 0 HA LYS A 13 5.227 3.659 2.945 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.223 5.669 4.484 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.543 4.546 4.743 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.099 6.045 3.521 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.786 7.147 3.157 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.447 7.648 5.531 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.563 6.384 6.011 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.632 8.613 6.160 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.452 7.600 4.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.073 9.875 4.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.341 8.720 3.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.396 9.622 4.298 1.00 0.00 H new ATOM 219 N SER A 14 5.465 6.289 1.011 1.00 0.00 N ATOM 220 CA SER A 14 4.768 7.180 0.105 1.00 0.00 C ATOM 221 C SER A 14 3.920 6.358 -0.864 1.00 0.00 C ATOM 222 O SER A 14 2.693 6.462 -0.890 1.00 0.00 O ATOM 223 CB SER A 14 5.849 7.976 -0.640 1.00 0.00 C ATOM 224 OG SER A 14 7.027 7.183 -0.725 1.00 0.00 O ATOM 0 H SER A 14 6.479 6.374 0.943 1.00 0.00 H new ATOM 0 HA SER A 14 4.096 7.857 0.633 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.501 8.242 -1.638 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.059 8.909 -0.116 1.00 0.00 H new ATOM 0 HG SER A 14 7.418 7.273 -1.619 1.00 0.00 H new ATOM 230 N ALA A 15 4.600 5.529 -1.659 1.00 0.00 N ATOM 231 CA ALA A 15 3.960 4.665 -2.635 1.00 0.00 C ATOM 232 C ALA A 15 2.962 3.745 -1.933 1.00 0.00 C ATOM 233 O ALA A 15 1.848 3.569 -2.414 1.00 0.00 O ATOM 234 CB ALA A 15 5.007 3.868 -3.415 1.00 0.00 C ATOM 0 H ALA A 15 5.616 5.443 -1.638 1.00 0.00 H new ATOM 0 HA ALA A 15 3.414 5.276 -3.354 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.509 3.226 -4.142 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.674 4.555 -3.935 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.585 3.254 -2.725 1.00 0.00 H new ATOM 240 N LEU A 16 3.350 3.169 -0.791 1.00 0.00 N ATOM 241 CA LEU A 16 2.515 2.287 -0.009 1.00 0.00 C ATOM 242 C LEU A 16 1.223 3.005 0.407 1.00 0.00 C ATOM 243 O LEU A 16 0.123 2.462 0.266 1.00 0.00 O ATOM 244 CB LEU A 16 3.387 1.852 1.177 1.00 0.00 C ATOM 245 CG LEU A 16 2.936 0.614 1.941 1.00 0.00 C ATOM 246 CD1 LEU A 16 1.556 0.797 2.539 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.897 -0.623 1.051 1.00 0.00 C ATOM 0 H LEU A 16 4.275 3.314 -0.386 1.00 0.00 H new ATOM 0 HA LEU A 16 2.179 1.410 -0.563 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.398 1.675 0.809 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.444 2.683 1.880 1.00 0.00 H new ATOM 0 HG LEU A 16 3.671 0.474 2.734 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.269 -0.107 3.076 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.567 1.641 3.229 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.837 0.989 1.743 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.570 -1.482 1.637 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.200 -0.458 0.229 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.892 -0.814 0.650 1.00 0.00 H new ATOM 259 N SER A 17 1.359 4.236 0.913 1.00 0.00 N ATOM 260 CA SER A 17 0.245 5.070 1.333 1.00 0.00 C ATOM 261 C SER A 17 -0.679 5.279 0.136 1.00 0.00 C ATOM 262 O SER A 17 -1.859 4.939 0.196 1.00 0.00 O ATOM 263 CB SER A 17 0.757 6.394 1.920 1.00 0.00 C ATOM 264 OG SER A 17 -0.325 7.191 2.360 1.00 0.00 O ATOM 0 H SER A 17 2.267 4.682 1.041 1.00 0.00 H new ATOM 0 HA SER A 17 -0.322 4.582 2.126 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.431 6.193 2.753 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.332 6.934 1.168 1.00 0.00 H new ATOM 0 HG SER A 17 0.017 8.030 2.733 1.00 0.00 H new ATOM 270 N ARG A 18 -0.141 5.810 -0.969 1.00 0.00 N ATOM 271 CA ARG A 18 -0.938 6.023 -2.171 1.00 0.00 C ATOM 272 C ARG A 18 -1.599 4.717 -2.618 1.00 0.00 C ATOM 273 O ARG A 18 -2.753 4.726 -3.048 1.00 0.00 O ATOM 274 CB ARG A 18 -0.094 6.641 -3.300 1.00 0.00 C ATOM 275 CG ARG A 18 -0.379 8.141 -3.462 1.00 0.00 C ATOM 276 CD ARG A 18 0.121 8.967 -2.271 1.00 0.00 C ATOM 277 NE ARG A 18 1.583 9.113 -2.305 1.00 0.00 N ATOM 278 CZ ARG A 18 2.291 9.810 -1.410 1.00 0.00 C ATOM 279 NH1 ARG A 18 1.717 10.271 -0.299 1.00 0.00 N ATOM 280 NH2 ARG A 18 3.579 10.065 -1.642 1.00 0.00 N ATOM 0 H ARG A 18 0.835 6.096 -1.050 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.728 6.735 -1.931 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.965 6.492 -3.087 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.306 6.126 -4.237 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.096 8.501 -4.374 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.452 8.293 -3.580 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.346 9.952 -2.286 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.178 8.486 -1.340 1.00 0.00 H new ATOM 0 HE ARG A 18 2.091 8.653 -3.060 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.728 10.093 -0.124 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.267 10.801 0.377 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.019 9.729 -2.499 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.124 10.596 -0.963 1.00 0.00 H new ATOM 294 N HIS A 19 -0.897 3.587 -2.515 1.00 0.00 N ATOM 295 CA HIS A 19 -1.450 2.315 -2.913 1.00 0.00 C ATOM 296 C HIS A 19 -2.712 1.977 -2.111 1.00 0.00 C ATOM 297 O HIS A 19 -3.596 1.313 -2.651 1.00 0.00 O ATOM 298 CB HIS A 19 -0.359 1.248 -2.828 1.00 0.00 C ATOM 299 CG HIS A 19 -0.937 -0.127 -2.757 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.690 -0.732 -3.737 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.057 -0.862 -1.612 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.247 -1.819 -3.188 1.00 0.00 C ATOM 303 NE2 HIS A 19 -1.902 -1.922 -1.898 1.00 0.00 N ATOM 0 H HIS A 19 0.057 3.539 -2.157 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.782 2.360 -3.950 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.293 1.324 -3.698 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.259 1.429 -1.949 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.803 -0.413 -4.699 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.583 -0.656 -0.664 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.885 -2.515 -3.712 1.00 0.00 H new ATOM 311 N GLN A 20 -2.841 2.420 -0.853 1.00 0.00 N ATOM 312 CA GLN A 20 -4.037 2.103 -0.087 1.00 0.00 C ATOM 313 C GLN A 20 -5.323 2.440 -0.824 1.00 0.00 C ATOM 314 O GLN A 20 -6.322 1.779 -0.571 1.00 0.00 O ATOM 315 CB GLN A 20 -4.029 2.772 1.288 1.00 0.00 C ATOM 316 CG GLN A 20 -2.804 2.361 2.101 1.00 0.00 C ATOM 317 CD GLN A 20 -2.638 0.854 2.166 1.00 0.00 C ATOM 318 OE1 GLN A 20 -3.387 0.163 2.847 1.00 0.00 O ATOM 319 NE2 GLN A 20 -1.655 0.340 1.441 1.00 0.00 N ATOM 0 H GLN A 20 -2.148 2.984 -0.361 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.014 1.022 0.051 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.041 3.855 1.167 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.935 2.502 1.831 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.912 2.804 1.659 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.891 2.759 3.112 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.055 0.952 0.888 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.499 -0.668 1.436 1.00 0.00 H new ATOM 328 N ARG A 21 -5.313 3.424 -1.729 1.00 0.00 N ATOM 329 CA ARG A 21 -6.486 3.809 -2.504 1.00 0.00 C ATOM 330 C ARG A 21 -7.244 2.608 -3.093 1.00 0.00 C ATOM 331 O ARG A 21 -8.461 2.694 -3.234 1.00 0.00 O ATOM 332 CB ARG A 21 -6.083 4.786 -3.614 1.00 0.00 C ATOM 333 CG ARG A 21 -5.692 6.160 -3.046 1.00 0.00 C ATOM 334 CD ARG A 21 -5.199 7.088 -4.162 1.00 0.00 C ATOM 335 NE ARG A 21 -3.963 6.563 -4.755 1.00 0.00 N ATOM 336 CZ ARG A 21 -3.399 6.983 -5.893 1.00 0.00 C ATOM 337 NH1 ARG A 21 -3.910 8.016 -6.564 1.00 0.00 N ATOM 338 NH2 ARG A 21 -2.318 6.359 -6.357 1.00 0.00 N ATOM 0 H ARG A 21 -4.483 3.977 -1.942 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.174 4.298 -1.814 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.246 4.373 -4.176 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.910 4.903 -4.314 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.550 6.609 -2.545 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.911 6.040 -2.295 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.967 7.183 -4.930 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.023 8.087 -3.762 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.492 5.810 -4.254 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.739 8.494 -6.210 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.472 8.328 -7.431 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.927 5.568 -5.846 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.881 6.672 -7.224 1.00 0.00 H new ATOM 352 N VAL A 22 -6.573 1.498 -3.438 1.00 0.00 N ATOM 353 CA VAL A 22 -7.293 0.352 -3.998 1.00 0.00 C ATOM 354 C VAL A 22 -8.257 -0.279 -2.978 1.00 0.00 C ATOM 355 O VAL A 22 -9.279 -0.838 -3.369 1.00 0.00 O ATOM 356 CB VAL A 22 -6.359 -0.720 -4.607 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.112 -0.172 -5.293 1.00 0.00 C ATOM 358 CG2 VAL A 22 -5.856 -1.735 -3.586 1.00 0.00 C ATOM 0 H VAL A 22 -5.565 1.373 -3.342 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.884 0.756 -4.819 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.013 -1.185 -5.345 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.521 -0.998 -5.688 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.406 0.487 -6.110 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.516 0.388 -4.572 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.207 -2.457 -4.081 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.297 -1.219 -2.805 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.705 -2.255 -3.141 1.00 0.00 H new ATOM 368 N HIS A 23 -7.923 -0.214 -1.682 1.00 0.00 N ATOM 369 CA HIS A 23 -8.701 -0.812 -0.598 1.00 0.00 C ATOM 370 C HIS A 23 -9.444 0.268 0.187 1.00 0.00 C ATOM 371 O HIS A 23 -10.655 0.218 0.379 1.00 0.00 O ATOM 372 CB HIS A 23 -7.770 -1.559 0.376 1.00 0.00 C ATOM 373 CG HIS A 23 -6.598 -2.284 -0.235 1.00 0.00 C ATOM 374 ND1 HIS A 23 -6.667 -3.457 -0.950 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.272 -1.963 -0.070 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.407 -3.833 -1.224 1.00 0.00 C ATOM 377 NE2 HIS A 23 -4.526 -2.992 -0.669 1.00 0.00 N ATOM 0 H HIS A 23 -7.085 0.267 -1.355 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.415 -1.505 -1.042 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.386 -0.840 1.100 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.367 -2.283 0.931 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -4.879 -1.088 0.425 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.140 -4.698 -1.813 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -3.510 -3.081 -0.679 1.00 0.00 H new ATOM 385 N LYS A 24 -8.654 1.233 0.656 1.00 0.00 N ATOM 386 CA LYS A 24 -9.006 2.374 1.474 1.00 0.00 C ATOM 387 C LYS A 24 -9.920 1.942 2.628 1.00 0.00 C ATOM 388 O LYS A 24 -10.989 2.512 2.842 1.00 0.00 O ATOM 389 CB LYS A 24 -9.566 3.500 0.587 1.00 0.00 C ATOM 390 CG LYS A 24 -9.211 4.913 1.075 1.00 0.00 C ATOM 391 CD LYS A 24 -9.833 5.271 2.433 1.00 0.00 C ATOM 392 CE LYS A 24 -9.510 6.710 2.856 1.00 0.00 C ATOM 393 NZ LYS A 24 -10.082 7.706 1.932 1.00 0.00 N ATOM 0 H LYS A 24 -7.656 1.227 0.447 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.121 2.792 1.955 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.189 3.371 -0.428 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -10.651 3.405 0.538 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.127 5.001 1.147 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.541 5.638 0.331 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.914 5.143 2.381 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.467 4.580 3.192 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.895 6.886 3.860 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.429 6.839 2.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.017 8.653 2.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.554 7.692 1.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.080 7.477 1.749 1.00 0.00 H new