USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=12 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 86:sc= 0.371 USER MOD Set 1.2: A 6 CYS SG : rot -48:sc= 0.195 USER MOD Set 1.3: A 19 HIS : no HE2:sc= -2.16 K(o=-3.4,f=-4.3) USER MOD Set 1.4: A 20 GLN :FLIP amide:sc= 0.014 F(o=-4,f=-3.4) USER MOD Set 1.5: A 23 HIS :FLIP no HD1:sc= -1.81 X(o=-3.7,f=-3.4) USER MOD Single : A 1 TYR N :NH3+ -148:sc= 1.29 (180deg=1.1) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0903) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 171:sc=-0.000114 (180deg=-0.11) USER MOD Single : A 14 SER OG : rot -88:sc= 0.0246 USER MOD Single : A 17 SER OG : rot 76:sc= 0.864 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N TYR A 1 8.006 -2.346 1.804 1.00 0.00 N ATOM 8 CA TYR A 1 6.767 -2.240 2.548 1.00 0.00 C ATOM 9 C TYR A 1 5.732 -3.140 1.890 1.00 0.00 C ATOM 10 O TYR A 1 5.164 -2.778 0.861 1.00 0.00 O ATOM 11 CB TYR A 1 6.275 -0.790 2.570 1.00 0.00 C ATOM 12 CG TYR A 1 7.124 0.135 3.412 1.00 0.00 C ATOM 13 CD1 TYR A 1 7.033 0.065 4.812 1.00 0.00 C ATOM 14 CD2 TYR A 1 7.967 1.083 2.806 1.00 0.00 C ATOM 15 CE1 TYR A 1 7.725 0.995 5.607 1.00 0.00 C ATOM 16 CE2 TYR A 1 8.684 1.991 3.604 1.00 0.00 C ATOM 17 CZ TYR A 1 8.560 1.950 5.002 1.00 0.00 C ATOM 18 OH TYR A 1 9.206 2.879 5.762 1.00 0.00 O ATOM 0 H1 TYR A 1 8.811 -2.227 2.451 1.00 0.00 H new ATOM 0 H2 TYR A 1 8.061 -3.281 1.352 1.00 0.00 H new ATOM 0 H3 TYR A 1 8.037 -1.606 1.073 1.00 0.00 H new ATOM 0 HA TYR A 1 6.929 -2.552 3.580 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.247 -0.411 1.548 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.252 -0.770 2.946 1.00 0.00 H new ATOM 0 HD1 TYR A 1 6.432 -0.702 5.277 1.00 0.00 H new ATOM 0 HD2 TYR A 1 8.063 1.113 1.731 1.00 0.00 H new ATOM 0 HE1 TYR A 1 7.615 0.976 6.681 1.00 0.00 H new ATOM 0 HE2 TYR A 1 9.331 2.721 3.141 1.00 0.00 H new ATOM 0 HH TYR A 1 9.742 3.460 5.183 1.00 0.00 H new ATOM 28 N LYS A 2 5.489 -4.309 2.478 1.00 0.00 N ATOM 29 CA LYS A 2 4.495 -5.240 1.969 1.00 0.00 C ATOM 30 C LYS A 2 3.120 -4.760 2.433 1.00 0.00 C ATOM 31 O LYS A 2 2.936 -4.500 3.620 1.00 0.00 O ATOM 32 CB LYS A 2 4.823 -6.679 2.399 1.00 0.00 C ATOM 33 CG LYS A 2 4.683 -6.946 3.905 1.00 0.00 C ATOM 34 CD LYS A 2 5.288 -8.316 4.246 1.00 0.00 C ATOM 35 CE LYS A 2 5.071 -8.684 5.718 1.00 0.00 C ATOM 36 NZ LYS A 2 3.650 -8.944 6.011 1.00 0.00 N ATOM 0 H LYS A 2 5.974 -4.633 3.315 1.00 0.00 H new ATOM 0 HA LYS A 2 4.498 -5.261 0.879 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.168 -7.363 1.860 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.844 -6.911 2.096 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.188 -6.163 4.471 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.632 -6.920 4.193 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.839 -9.080 3.611 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.356 -8.306 4.027 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.661 -9.567 5.963 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.431 -7.874 6.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.562 -9.367 6.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.120 -8.050 5.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.263 -9.599 5.302 1.00 0.00 H new ATOM 50 N CYS A 3 2.149 -4.628 1.523 1.00 0.00 N ATOM 51 CA CYS A 3 0.808 -4.182 1.871 1.00 0.00 C ATOM 52 C CYS A 3 0.151 -5.061 2.940 1.00 0.00 C ATOM 53 O CYS A 3 -0.698 -4.590 3.693 1.00 0.00 O ATOM 54 CB CYS A 3 -0.043 -4.136 0.603 1.00 0.00 C ATOM 55 SG CYS A 3 -1.812 -4.119 0.923 1.00 0.00 S ATOM 0 H CYS A 3 2.276 -4.828 0.531 1.00 0.00 H new ATOM 0 HA CYS A 3 0.884 -3.186 2.306 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.222 -3.248 0.029 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.197 -5.000 -0.017 1.00 0.00 H new ATOM 0 HG CYS A 3 -2.207 -2.895 1.111 1.00 0.00 H new ATOM 60 N GLY A 4 0.510 -6.347 3.015 1.00 0.00 N ATOM 61 CA GLY A 4 -0.075 -7.266 3.980 1.00 0.00 C ATOM 62 C GLY A 4 -1.439 -7.742 3.484 1.00 0.00 C ATOM 63 O GLY A 4 -1.672 -8.941 3.367 1.00 0.00 O ATOM 0 H GLY A 4 1.211 -6.772 2.409 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.586 -8.120 4.129 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.181 -6.773 4.946 1.00 0.00 H new ATOM 67 N LEU A 5 -2.333 -6.802 3.166 1.00 0.00 N ATOM 68 CA LEU A 5 -3.670 -7.109 2.681 1.00 0.00 C ATOM 69 C LEU A 5 -3.610 -7.696 1.268 1.00 0.00 C ATOM 70 O LEU A 5 -4.485 -8.475 0.899 1.00 0.00 O ATOM 71 CB LEU A 5 -4.557 -5.853 2.699 1.00 0.00 C ATOM 72 CG LEU A 5 -4.545 -5.076 4.028 1.00 0.00 C ATOM 73 CD1 LEU A 5 -5.453 -3.848 3.900 1.00 0.00 C ATOM 74 CD2 LEU A 5 -5.015 -5.945 5.199 1.00 0.00 C ATOM 0 H LEU A 5 -2.143 -5.803 3.240 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.109 -7.852 3.347 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.234 -5.185 1.900 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.583 -6.146 2.474 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.519 -4.770 4.234 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.449 -3.293 4.838 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.087 -3.207 3.098 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.470 -4.169 3.673 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.992 -5.360 6.118 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.033 -6.288 5.012 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.355 -6.807 5.301 1.00 0.00 H new ATOM 86 N CYS A 6 -2.591 -7.341 0.474 1.00 0.00 N ATOM 87 CA CYS A 6 -2.429 -7.877 -0.878 1.00 0.00 C ATOM 88 C CYS A 6 -0.953 -7.881 -1.281 1.00 0.00 C ATOM 89 O CYS A 6 -0.623 -7.745 -2.453 1.00 0.00 O ATOM 90 CB CYS A 6 -3.307 -7.120 -1.882 1.00 0.00 C ATOM 91 SG CYS A 6 -2.676 -5.524 -2.450 1.00 0.00 S ATOM 0 H CYS A 6 -1.864 -6.681 0.750 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.769 -8.913 -0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.459 -7.758 -2.753 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.285 -6.960 -1.429 1.00 0.00 H new ATOM 0 HG CYS A 6 -2.297 -4.818 -1.426 1.00 0.00 H new ATOM 96 N GLU A 7 -0.087 -8.042 -0.274 1.00 0.00 N ATOM 97 CA GLU A 7 1.372 -8.101 -0.229 1.00 0.00 C ATOM 98 C GLU A 7 2.240 -7.503 -1.341 1.00 0.00 C ATOM 99 O GLU A 7 3.421 -7.841 -1.426 1.00 0.00 O ATOM 100 CB GLU A 7 1.815 -9.521 0.157 1.00 0.00 C ATOM 101 CG GLU A 7 1.034 -10.064 1.363 1.00 0.00 C ATOM 102 CD GLU A 7 1.609 -11.395 1.838 1.00 0.00 C ATOM 103 OE1 GLU A 7 1.213 -12.425 1.251 1.00 0.00 O ATOM 104 OE2 GLU A 7 2.443 -11.351 2.767 1.00 0.00 O ATOM 0 H GLU A 7 -0.457 -8.150 0.670 1.00 0.00 H new ATOM 0 HA GLU A 7 1.590 -7.355 0.535 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.675 -10.187 -0.694 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.880 -9.517 0.388 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.066 -9.340 2.177 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.014 -10.193 1.093 1.00 0.00 H new ATOM 111 N ARG A 8 1.719 -6.591 -2.160 1.00 0.00 N ATOM 112 CA ARG A 8 2.542 -5.875 -3.110 1.00 0.00 C ATOM 113 C ARG A 8 3.585 -5.163 -2.241 1.00 0.00 C ATOM 114 O ARG A 8 3.242 -4.604 -1.195 1.00 0.00 O ATOM 115 CB ARG A 8 1.683 -4.908 -3.931 1.00 0.00 C ATOM 116 CG ARG A 8 0.843 -5.634 -4.988 1.00 0.00 C ATOM 117 CD ARG A 8 -0.121 -4.659 -5.676 1.00 0.00 C ATOM 118 NE ARG A 8 0.587 -3.545 -6.328 1.00 0.00 N ATOM 119 CZ ARG A 8 1.234 -3.607 -7.500 1.00 0.00 C ATOM 120 NH1 ARG A 8 1.274 -4.743 -8.198 1.00 0.00 N ATOM 121 NH2 ARG A 8 1.848 -2.521 -7.973 1.00 0.00 N ATOM 0 H ARG A 8 0.731 -6.337 -2.179 1.00 0.00 H new ATOM 0 HA ARG A 8 3.023 -6.518 -3.847 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.023 -4.354 -3.263 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.328 -4.178 -4.420 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.498 -6.090 -5.730 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.280 -6.442 -4.521 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.711 -5.197 -6.418 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.820 -4.262 -4.940 1.00 0.00 H new ATOM 0 HE ARG A 8 0.585 -2.647 -5.845 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.809 -5.578 -7.841 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.770 -4.777 -9.089 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.823 -1.650 -7.443 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.342 -2.562 -8.864 1.00 0.00 H new ATOM 135 N SER A 9 4.848 -5.242 -2.652 1.00 0.00 N ATOM 136 CA SER A 9 5.987 -4.690 -1.933 1.00 0.00 C ATOM 137 C SER A 9 6.368 -3.337 -2.526 1.00 0.00 C ATOM 138 O SER A 9 6.846 -3.276 -3.657 1.00 0.00 O ATOM 139 CB SER A 9 7.137 -5.697 -1.991 1.00 0.00 C ATOM 140 OG SER A 9 6.721 -6.913 -1.394 1.00 0.00 O ATOM 0 H SER A 9 5.112 -5.706 -3.521 1.00 0.00 H new ATOM 0 HA SER A 9 5.738 -4.519 -0.886 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.434 -5.869 -3.026 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.009 -5.302 -1.470 1.00 0.00 H new ATOM 0 HG SER A 9 7.454 -7.563 -1.430 1.00 0.00 H new ATOM 146 N PHE A 10 6.148 -2.264 -1.766 1.00 0.00 N ATOM 147 CA PHE A 10 6.409 -0.893 -2.178 1.00 0.00 C ATOM 148 C PHE A 10 7.705 -0.402 -1.539 1.00 0.00 C ATOM 149 O PHE A 10 7.969 -0.681 -0.373 1.00 0.00 O ATOM 150 CB PHE A 10 5.223 -0.017 -1.771 1.00 0.00 C ATOM 151 CG PHE A 10 3.899 -0.492 -2.343 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.195 -1.537 -1.718 1.00 0.00 C ATOM 153 CD2 PHE A 10 3.435 0.016 -3.568 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.007 -2.033 -2.267 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.249 -0.487 -4.132 1.00 0.00 C ATOM 156 CZ PHE A 10 1.539 -1.515 -3.487 1.00 0.00 C ATOM 0 H PHE A 10 5.772 -2.331 -0.820 1.00 0.00 H new ATOM 0 HA PHE A 10 6.527 -0.840 -3.260 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.154 0.005 -0.683 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.406 1.006 -2.100 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.577 -1.963 -0.802 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.989 0.792 -4.076 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.454 -2.808 -1.757 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.882 -0.082 -5.064 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.635 -1.906 -3.929 1.00 0.00 H new ATOM 166 N VAL A 11 8.524 0.328 -2.296 1.00 0.00 N ATOM 167 CA VAL A 11 9.804 0.812 -1.792 1.00 0.00 C ATOM 168 C VAL A 11 9.643 1.877 -0.699 1.00 0.00 C ATOM 169 O VAL A 11 10.366 1.839 0.293 1.00 0.00 O ATOM 170 CB VAL A 11 10.726 1.256 -2.942 1.00 0.00 C ATOM 171 CG1 VAL A 11 10.978 0.089 -3.906 1.00 0.00 C ATOM 172 CG2 VAL A 11 10.196 2.462 -3.727 1.00 0.00 C ATOM 0 H VAL A 11 8.322 0.596 -3.259 1.00 0.00 H new ATOM 0 HA VAL A 11 10.299 -0.027 -1.302 1.00 0.00 H new ATOM 0 HB VAL A 11 11.658 1.570 -2.472 1.00 0.00 H new ATOM 0 HG11 VAL A 11 11.632 0.419 -4.714 1.00 0.00 H new ATOM 0 HG12 VAL A 11 11.452 -0.732 -3.368 1.00 0.00 H new ATOM 0 HG13 VAL A 11 10.030 -0.250 -4.322 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.898 2.717 -4.521 1.00 0.00 H new ATOM 0 HG22 VAL A 11 9.229 2.215 -4.164 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.084 3.313 -3.055 1.00 0.00 H new ATOM 182 N GLU A 12 8.709 2.820 -0.871 1.00 0.00 N ATOM 183 CA GLU A 12 8.470 3.902 0.077 1.00 0.00 C ATOM 184 C GLU A 12 7.076 3.817 0.714 1.00 0.00 C ATOM 185 O GLU A 12 6.106 3.376 0.092 1.00 0.00 O ATOM 186 CB GLU A 12 8.710 5.259 -0.602 1.00 0.00 C ATOM 187 CG GLU A 12 7.994 5.399 -1.956 1.00 0.00 C ATOM 188 CD GLU A 12 7.834 6.855 -2.384 1.00 0.00 C ATOM 189 OE1 GLU A 12 8.794 7.626 -2.170 1.00 0.00 O ATOM 190 OE2 GLU A 12 6.743 7.177 -2.906 1.00 0.00 O ATOM 0 H GLU A 12 8.093 2.849 -1.684 1.00 0.00 H new ATOM 0 HA GLU A 12 9.181 3.798 0.896 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.373 6.054 0.063 1.00 0.00 H new ATOM 0 HB3 GLU A 12 9.781 5.399 -0.749 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.556 4.859 -2.718 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.011 4.932 -1.894 1.00 0.00 H new ATOM 197 N LYS A 13 6.982 4.263 1.972 1.00 0.00 N ATOM 198 CA LYS A 13 5.741 4.284 2.736 1.00 0.00 C ATOM 199 C LYS A 13 4.694 5.167 2.044 1.00 0.00 C ATOM 200 O LYS A 13 3.492 4.914 2.118 1.00 0.00 O ATOM 201 CB LYS A 13 6.030 4.717 4.182 1.00 0.00 C ATOM 202 CG LYS A 13 6.403 6.200 4.322 1.00 0.00 C ATOM 203 CD LYS A 13 6.771 6.515 5.777 1.00 0.00 C ATOM 204 CE LYS A 13 7.161 7.986 5.962 1.00 0.00 C ATOM 205 NZ LYS A 13 6.045 8.897 5.645 1.00 0.00 N ATOM 0 H LYS A 13 7.782 4.624 2.491 1.00 0.00 H new ATOM 0 HA LYS A 13 5.316 3.281 2.777 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.152 4.513 4.795 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.843 4.109 4.578 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.242 6.435 3.667 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.567 6.825 4.007 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.926 6.279 6.424 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.599 5.878 6.088 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.482 8.150 6.991 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.012 8.219 5.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.297 9.866 5.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.856 8.872 4.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.194 8.597 6.162 1.00 0.00 H new ATOM 219 N SER A 14 5.152 6.211 1.350 1.00 0.00 N ATOM 220 CA SER A 14 4.303 7.108 0.597 1.00 0.00 C ATOM 221 C SER A 14 3.579 6.291 -0.475 1.00 0.00 C ATOM 222 O SER A 14 2.361 6.375 -0.590 1.00 0.00 O ATOM 223 CB SER A 14 5.171 8.237 0.020 1.00 0.00 C ATOM 224 OG SER A 14 6.547 7.891 0.101 1.00 0.00 O ATOM 0 H SER A 14 6.142 6.452 1.301 1.00 0.00 H new ATOM 0 HA SER A 14 3.542 7.578 1.220 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.896 8.422 -1.018 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.989 9.162 0.568 1.00 0.00 H new ATOM 0 HG SER A 14 6.905 8.174 0.968 1.00 0.00 H new ATOM 230 N ALA A 15 4.315 5.477 -1.238 1.00 0.00 N ATOM 231 CA ALA A 15 3.727 4.623 -2.263 1.00 0.00 C ATOM 232 C ALA A 15 2.714 3.675 -1.627 1.00 0.00 C ATOM 233 O ALA A 15 1.622 3.501 -2.163 1.00 0.00 O ATOM 234 CB ALA A 15 4.802 3.868 -3.049 1.00 0.00 C ATOM 0 H ALA A 15 5.329 5.395 -1.160 1.00 0.00 H new ATOM 0 HA ALA A 15 3.202 5.251 -2.983 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.328 3.241 -3.804 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.466 4.582 -3.535 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.378 3.242 -2.368 1.00 0.00 H new ATOM 240 N LEU A 16 3.050 3.078 -0.476 1.00 0.00 N ATOM 241 CA LEU A 16 2.155 2.209 0.244 1.00 0.00 C ATOM 242 C LEU A 16 0.848 2.969 0.491 1.00 0.00 C ATOM 243 O LEU A 16 -0.235 2.495 0.154 1.00 0.00 O ATOM 244 CB LEU A 16 2.875 1.814 1.543 1.00 0.00 C ATOM 245 CG LEU A 16 2.421 0.501 2.166 1.00 0.00 C ATOM 246 CD1 LEU A 16 0.928 0.483 2.432 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.722 -0.679 1.261 1.00 0.00 C ATOM 0 H LEU A 16 3.959 3.195 -0.029 1.00 0.00 H new ATOM 0 HA LEU A 16 1.900 1.301 -0.302 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.944 1.751 1.341 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.735 2.611 2.273 1.00 0.00 H new ATOM 0 HG LEU A 16 2.972 0.419 3.103 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.649 -0.472 2.876 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.671 1.291 3.117 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.390 0.618 1.494 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.384 -1.599 1.738 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.203 -0.551 0.311 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.796 -0.736 1.082 1.00 0.00 H new ATOM 259 N SER A 17 0.950 4.173 1.056 1.00 0.00 N ATOM 260 CA SER A 17 -0.206 5.013 1.327 1.00 0.00 C ATOM 261 C SER A 17 -1.000 5.274 0.040 1.00 0.00 C ATOM 262 O SER A 17 -2.221 5.113 0.024 1.00 0.00 O ATOM 263 CB SER A 17 0.246 6.316 1.996 1.00 0.00 C ATOM 264 OG SER A 17 1.104 6.043 3.091 1.00 0.00 O ATOM 0 H SER A 17 1.838 4.589 1.337 1.00 0.00 H new ATOM 0 HA SER A 17 -0.875 4.496 2.015 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.763 6.944 1.270 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.624 6.876 2.339 1.00 0.00 H new ATOM 0 HG SER A 17 1.993 5.799 2.757 1.00 0.00 H new ATOM 270 N ARG A 18 -0.311 5.653 -1.046 1.00 0.00 N ATOM 271 CA ARG A 18 -0.947 5.883 -2.340 1.00 0.00 C ATOM 272 C ARG A 18 -1.629 4.607 -2.839 1.00 0.00 C ATOM 273 O ARG A 18 -2.568 4.694 -3.628 1.00 0.00 O ATOM 274 CB ARG A 18 0.045 6.387 -3.397 1.00 0.00 C ATOM 275 CG ARG A 18 0.613 7.779 -3.098 1.00 0.00 C ATOM 276 CD ARG A 18 1.365 8.311 -4.326 1.00 0.00 C ATOM 277 NE ARG A 18 2.340 9.352 -3.962 1.00 0.00 N ATOM 278 CZ ARG A 18 3.628 9.131 -3.655 1.00 0.00 C ATOM 279 NH1 ARG A 18 4.097 7.887 -3.557 1.00 0.00 N ATOM 280 NH2 ARG A 18 4.450 10.157 -3.441 1.00 0.00 N ATOM 0 H ARG A 18 0.697 5.807 -1.047 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.695 6.662 -2.189 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.869 5.678 -3.476 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.452 6.408 -4.367 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.194 8.461 -2.831 1.00 0.00 H new ATOM 0 HG3 ARG A 18 1.286 7.731 -2.242 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.880 7.488 -4.821 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.650 8.717 -5.042 1.00 0.00 H new ATOM 0 HE ARG A 18 2.011 10.317 -3.941 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.476 7.094 -3.716 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.077 7.728 -3.323 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.101 11.113 -3.510 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.428 9.987 -3.208 1.00 0.00 H new ATOM 294 N HIS A 19 -1.175 3.428 -2.400 1.00 0.00 N ATOM 295 CA HIS A 19 -1.803 2.182 -2.774 1.00 0.00 C ATOM 296 C HIS A 19 -3.035 1.933 -1.892 1.00 0.00 C ATOM 297 O HIS A 19 -4.103 1.692 -2.440 1.00 0.00 O ATOM 298 CB HIS A 19 -0.757 1.056 -2.742 1.00 0.00 C ATOM 299 CG HIS A 19 -1.353 -0.321 -2.799 1.00 0.00 C ATOM 300 ND1 HIS A 19 -2.025 -0.883 -3.862 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.447 -1.182 -1.743 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.535 -2.050 -3.435 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.257 -2.242 -2.136 1.00 0.00 N ATOM 0 H HIS A 19 -0.370 3.324 -1.783 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.178 2.220 -3.797 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.074 1.182 -3.582 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.164 1.149 -1.832 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -2.118 -0.487 -4.798 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.978 -1.062 -0.778 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.092 -2.739 -4.052 1.00 0.00 H new ATOM 311 N GLN A 20 -2.932 1.988 -0.554 1.00 0.00 N ATOM 312 CA GLN A 20 -4.028 1.653 0.355 1.00 0.00 C ATOM 313 C GLN A 20 -5.391 2.225 0.032 1.00 0.00 C ATOM 314 O GLN A 20 -6.375 1.547 0.314 1.00 0.00 O ATOM 315 CB GLN A 20 -3.707 2.058 1.799 1.00 0.00 C ATOM 316 CG GLN A 20 -2.514 1.347 2.422 1.00 0.00 C ATOM 317 CD GLN A 20 -2.702 -0.156 2.474 1.00 0.00 C ATOM 318 OE1 GLN A 20 -2.432 -0.789 1.348 1.00 0.00 O flip ATOM 319 NE2 GLN A 20 -3.081 -0.728 3.489 1.00 0.00 N flip ATOM 0 H GLN A 20 -2.077 2.269 -0.074 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.100 0.573 0.223 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.524 3.132 1.826 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.585 1.869 2.416 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.616 1.579 1.849 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.355 1.726 3.432 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.276 -0.191 4.334 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.201 -1.741 3.489 1.00 0.00 H new ATOM 328 N ARG A 21 -5.471 3.425 -0.542 1.00 0.00 N ATOM 329 CA ARG A 21 -6.753 4.018 -0.945 1.00 0.00 C ATOM 330 C ARG A 21 -7.644 2.984 -1.662 1.00 0.00 C ATOM 331 O ARG A 21 -8.867 3.037 -1.571 1.00 0.00 O ATOM 332 CB ARG A 21 -6.542 5.315 -1.746 1.00 0.00 C ATOM 333 CG ARG A 21 -5.526 5.214 -2.890 1.00 0.00 C ATOM 334 CD ARG A 21 -6.105 4.751 -4.228 1.00 0.00 C ATOM 335 NE ARG A 21 -5.006 4.378 -5.126 1.00 0.00 N ATOM 336 CZ ARG A 21 -5.155 3.835 -6.340 1.00 0.00 C ATOM 337 NH1 ARG A 21 -6.374 3.643 -6.848 1.00 0.00 N ATOM 338 NH2 ARG A 21 -4.081 3.486 -7.045 1.00 0.00 N ATOM 0 H ARG A 21 -4.660 4.011 -0.741 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.298 4.310 -0.048 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -7.501 5.629 -2.159 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.218 6.098 -1.061 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.061 6.190 -3.030 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.736 4.524 -2.595 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.770 3.901 -4.075 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.701 5.547 -4.675 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.054 4.546 -4.799 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.198 3.911 -6.310 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.481 3.229 -7.774 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.148 3.633 -6.660 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.191 3.072 -7.971 1.00 0.00 H new ATOM 352 N VAL A 22 -7.013 2.025 -2.346 1.00 0.00 N ATOM 353 CA VAL A 22 -7.603 0.903 -3.035 1.00 0.00 C ATOM 354 C VAL A 22 -8.546 0.067 -2.145 1.00 0.00 C ATOM 355 O VAL A 22 -9.612 -0.334 -2.603 1.00 0.00 O ATOM 356 CB VAL A 22 -6.391 0.106 -3.532 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.649 -0.637 -2.422 1.00 0.00 C ATOM 358 CG2 VAL A 22 -6.734 -0.957 -4.539 1.00 0.00 C ATOM 0 H VAL A 22 -5.997 2.025 -2.431 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.257 1.219 -3.847 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.773 0.887 -3.974 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.804 -1.178 -2.848 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.287 0.079 -1.684 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.326 -1.342 -1.941 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.826 -1.477 -4.843 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.428 -1.669 -4.094 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.197 -0.496 -5.411 1.00 0.00 H new ATOM 368 N HIS A 23 -8.162 -0.207 -0.889 1.00 0.00 N ATOM 369 CA HIS A 23 -8.936 -1.012 0.061 1.00 0.00 C ATOM 370 C HIS A 23 -9.496 -0.168 1.195 1.00 0.00 C ATOM 371 O HIS A 23 -10.516 -0.526 1.778 1.00 0.00 O ATOM 372 CB HIS A 23 -8.067 -2.050 0.799 1.00 0.00 C ATOM 373 CG HIS A 23 -6.960 -2.707 0.036 1.00 0.00 C ATOM 374 ND1 HIS A 23 -5.627 -2.436 0.205 1.00 0.00 N flip ATOM 375 CD2 HIS A 23 -7.088 -3.779 -0.812 1.00 0.00 C flip ATOM 376 CE1 HIS A 23 -4.923 -3.360 -0.599 1.00 0.00 C flip ATOM 377 NE2 HIS A 23 -5.850 -4.141 -1.178 1.00 0.00 N flip ATOM 0 H HIS A 23 -7.283 0.134 -0.499 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.709 -1.472 -0.555 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.629 -1.561 1.669 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.727 -2.833 1.172 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -8.012 -4.243 -1.125 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -3.852 -3.425 -0.723 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -5.639 -4.910 -1.814 1.00 0.00 H new ATOM 385 N LYS A 24 -8.778 0.905 1.538 1.00 0.00 N ATOM 386 CA LYS A 24 -8.999 1.772 2.674 1.00 0.00 C ATOM 387 C LYS A 24 -10.336 2.526 2.581 1.00 0.00 C ATOM 388 O LYS A 24 -10.365 3.748 2.453 1.00 0.00 O ATOM 389 CB LYS A 24 -7.801 2.722 2.831 1.00 0.00 C ATOM 390 CG LYS A 24 -7.801 3.487 4.162 1.00 0.00 C ATOM 391 CD LYS A 24 -6.626 4.473 4.193 1.00 0.00 C ATOM 392 CE LYS A 24 -6.625 5.274 5.499 1.00 0.00 C ATOM 393 NZ LYS A 24 -5.538 6.269 5.508 1.00 0.00 N ATOM 0 H LYS A 24 -7.974 1.202 0.984 1.00 0.00 H new ATOM 0 HA LYS A 24 -9.075 1.158 3.571 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.878 2.148 2.750 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.804 3.438 2.009 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.742 4.024 4.284 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.723 2.788 4.994 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.686 3.930 4.093 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -6.693 5.153 3.344 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.584 5.777 5.622 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.510 4.597 6.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.559 6.798 6.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.623 5.784 5.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.664 6.928 4.713 1.00 0.00 H new