USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 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 -4:sc= 0.6 USER MOD Set 1.2: A 6 CYS SG : rot 24:sc= 0.137 USER MOD Set 1.3: A 19 HIS : no HD1:sc= -0.655 K(o=-0.31,f=-2.3) USER MOD Set 1.4: A 20 GLN : amide:sc=-0.00071 K(o=-0.31,f=-0.85) USER MOD Set 1.5: A 23 HIS : no HE2:sc= -0.39 K(o=-0.31,f=-1.5) USER MOD Single : A 1 TYR N :NH3+ -149:sc= 1.05 (180deg=0.753) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 136:sc= 0.239 (180deg=0) USER MOD Single : A 9 SER OG : rot 47:sc= 0.675 USER MOD Single : A 13 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.199) USER MOD Single : A 14 SER OG : rot 142:sc= 1.2 USER MOD Single : A 17 SER OG : rot -67:sc= 1.12 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N TYR A 1 7.912 -2.304 1.694 1.00 0.00 N ATOM 8 CA TYR A 1 6.784 -2.160 2.601 1.00 0.00 C ATOM 9 C TYR A 1 5.652 -3.034 2.075 1.00 0.00 C ATOM 10 O TYR A 1 5.271 -2.893 0.916 1.00 0.00 O ATOM 11 CB TYR A 1 6.364 -0.690 2.706 1.00 0.00 C ATOM 12 CG TYR A 1 7.285 0.139 3.576 1.00 0.00 C ATOM 13 CD1 TYR A 1 8.551 0.529 3.099 1.00 0.00 C ATOM 14 CD2 TYR A 1 6.916 0.445 4.899 1.00 0.00 C ATOM 15 CE1 TYR A 1 9.419 1.266 3.924 1.00 0.00 C ATOM 16 CE2 TYR A 1 7.781 1.189 5.720 1.00 0.00 C ATOM 17 CZ TYR A 1 9.033 1.598 5.234 1.00 0.00 C ATOM 18 OH TYR A 1 9.860 2.330 6.032 1.00 0.00 O ATOM 0 H1 TYR A 1 8.800 -2.193 2.224 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.886 -3.246 1.255 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.858 -1.575 0.954 1.00 0.00 H new ATOM 0 HA TYR A 1 7.054 -2.480 3.607 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.333 -0.257 1.706 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.352 -0.637 3.108 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.856 0.262 2.098 1.00 0.00 H new ATOM 0 HD2 TYR A 1 5.965 0.107 5.285 1.00 0.00 H new ATOM 0 HE1 TYR A 1 10.383 1.577 3.551 1.00 0.00 H new ATOM 0 HE2 TYR A 1 7.482 1.446 6.725 1.00 0.00 H new ATOM 0 HH TYR A 1 9.435 2.469 6.904 1.00 0.00 H new ATOM 28 N LYS A 2 5.125 -3.933 2.908 1.00 0.00 N ATOM 29 CA LYS A 2 4.059 -4.848 2.522 1.00 0.00 C ATOM 30 C LYS A 2 2.683 -4.235 2.786 1.00 0.00 C ATOM 31 O LYS A 2 2.475 -3.598 3.816 1.00 0.00 O ATOM 32 CB LYS A 2 4.221 -6.204 3.231 1.00 0.00 C ATOM 33 CG LYS A 2 4.381 -6.097 4.756 1.00 0.00 C ATOM 34 CD LYS A 2 4.285 -7.467 5.444 1.00 0.00 C ATOM 35 CE LYS A 2 2.836 -7.949 5.577 1.00 0.00 C ATOM 36 NZ LYS A 2 2.766 -9.226 6.305 1.00 0.00 N ATOM 0 H LYS A 2 5.430 -4.044 3.875 1.00 0.00 H new ATOM 0 HA LYS A 2 4.134 -5.024 1.449 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.352 -6.824 3.010 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.091 -6.716 2.820 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.344 -5.642 4.988 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.612 -5.436 5.155 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.858 -8.198 4.874 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.738 -7.407 6.433 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.246 -7.196 6.100 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.397 -8.067 4.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.989 -9.190 6.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.595 -10.000 5.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.664 -9.392 6.803 1.00 0.00 H new ATOM 50 N CYS A 3 1.739 -4.435 1.861 1.00 0.00 N ATOM 51 CA CYS A 3 0.371 -3.938 1.992 1.00 0.00 C ATOM 52 C CYS A 3 -0.442 -4.748 3.006 1.00 0.00 C ATOM 53 O CYS A 3 -1.391 -4.235 3.592 1.00 0.00 O ATOM 54 CB CYS A 3 -0.317 -4.000 0.630 1.00 0.00 C ATOM 55 SG CYS A 3 -2.110 -3.808 0.675 1.00 0.00 S ATOM 0 H CYS A 3 1.906 -4.950 0.996 1.00 0.00 H new ATOM 0 HA CYS A 3 0.422 -2.911 2.353 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.101 -3.221 -0.008 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.080 -4.956 0.163 1.00 0.00 H new ATOM 0 HG CYS A 3 -2.508 -3.741 1.911 1.00 0.00 H new ATOM 60 N GLY A 4 -0.108 -6.025 3.208 1.00 0.00 N ATOM 61 CA GLY A 4 -0.839 -6.880 4.135 1.00 0.00 C ATOM 62 C GLY A 4 -2.107 -7.420 3.476 1.00 0.00 C ATOM 63 O GLY A 4 -2.305 -8.631 3.420 1.00 0.00 O ATOM 0 H GLY A 4 0.669 -6.488 2.737 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.205 -7.708 4.452 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.099 -6.317 5.031 1.00 0.00 H new ATOM 67 N LEU A 5 -2.961 -6.531 2.960 1.00 0.00 N ATOM 68 CA LEU A 5 -4.205 -6.921 2.302 1.00 0.00 C ATOM 69 C LEU A 5 -3.899 -7.595 0.959 1.00 0.00 C ATOM 70 O LEU A 5 -4.605 -8.513 0.549 1.00 0.00 O ATOM 71 CB LEU A 5 -5.106 -5.695 2.084 1.00 0.00 C ATOM 72 CG LEU A 5 -5.464 -4.936 3.374 1.00 0.00 C ATOM 73 CD1 LEU A 5 -6.221 -3.654 3.008 1.00 0.00 C ATOM 74 CD2 LEU A 5 -6.329 -5.788 4.311 1.00 0.00 C ATOM 0 H LEU A 5 -2.807 -5.523 2.988 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.731 -7.628 2.943 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.607 -5.009 1.399 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.027 -6.017 1.598 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.538 -4.697 3.897 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.478 -3.111 3.917 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.591 -3.027 2.377 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.133 -3.911 2.469 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.561 -5.218 5.211 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.255 -6.060 3.805 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.786 -6.693 4.585 1.00 0.00 H new ATOM 86 N CYS A 6 -2.841 -7.145 0.281 1.00 0.00 N ATOM 87 CA CYS A 6 -2.374 -7.685 -0.988 1.00 0.00 C ATOM 88 C CYS A 6 -0.867 -7.430 -1.009 1.00 0.00 C ATOM 89 O CYS A 6 -0.387 -6.455 -1.571 1.00 0.00 O ATOM 90 CB CYS A 6 -3.189 -7.128 -2.170 1.00 0.00 C ATOM 91 SG CYS A 6 -2.841 -5.476 -2.828 1.00 0.00 S ATOM 0 H CYS A 6 -2.270 -6.369 0.615 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.536 -8.757 -1.096 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.082 -7.832 -2.995 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.238 -7.142 -1.873 1.00 0.00 H new ATOM 0 HG CYS A 6 -1.613 -5.150 -2.554 1.00 0.00 H new ATOM 96 N GLU A 7 -0.136 -8.309 -0.315 1.00 0.00 N ATOM 97 CA GLU A 7 1.295 -8.319 -0.021 1.00 0.00 C ATOM 98 C GLU A 7 2.265 -8.091 -1.189 1.00 0.00 C ATOM 99 O GLU A 7 3.094 -8.940 -1.509 1.00 0.00 O ATOM 100 CB GLU A 7 1.638 -9.598 0.756 1.00 0.00 C ATOM 101 CG GLU A 7 0.825 -9.721 2.057 1.00 0.00 C ATOM 102 CD GLU A 7 1.285 -10.921 2.880 1.00 0.00 C ATOM 103 OE1 GLU A 7 2.245 -10.732 3.659 1.00 0.00 O ATOM 104 OE2 GLU A 7 0.683 -12.000 2.702 1.00 0.00 O ATOM 0 H GLU A 7 -0.589 -9.123 0.100 1.00 0.00 H new ATOM 0 HA GLU A 7 1.459 -7.425 0.581 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.447 -10.467 0.126 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.702 -9.604 0.992 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.933 -8.810 2.645 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.234 -9.823 1.820 1.00 0.00 H new ATOM 111 N ARG A 8 2.179 -6.909 -1.782 1.00 0.00 N ATOM 112 CA ARG A 8 3.055 -6.389 -2.813 1.00 0.00 C ATOM 113 C ARG A 8 4.090 -5.541 -2.063 1.00 0.00 C ATOM 114 O ARG A 8 3.750 -4.895 -1.071 1.00 0.00 O ATOM 115 CB ARG A 8 2.241 -5.543 -3.802 1.00 0.00 C ATOM 116 CG ARG A 8 1.213 -6.374 -4.580 1.00 0.00 C ATOM 117 CD ARG A 8 0.241 -5.460 -5.336 1.00 0.00 C ATOM 118 NE ARG A 8 0.928 -4.682 -6.377 1.00 0.00 N ATOM 119 CZ ARG A 8 0.318 -3.845 -7.227 1.00 0.00 C ATOM 120 NH1 ARG A 8 -0.997 -3.638 -7.144 1.00 0.00 N ATOM 121 NH2 ARG A 8 1.027 -3.215 -8.163 1.00 0.00 N ATOM 0 H ARG A 8 1.444 -6.246 -1.536 1.00 0.00 H new ATOM 0 HA ARG A 8 3.538 -7.172 -3.397 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.726 -4.750 -3.259 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.919 -5.059 -4.505 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.725 -7.030 -5.284 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.659 -7.014 -3.893 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.546 -6.062 -5.791 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.242 -4.781 -4.633 1.00 0.00 H new ATOM 0 HE ARG A 8 1.939 -4.787 -6.458 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.545 -4.118 -6.430 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.455 -2.999 -7.794 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.033 -3.370 -8.232 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.564 -2.578 -8.811 1.00 0.00 H new ATOM 135 N SER A 9 5.343 -5.563 -2.513 1.00 0.00 N ATOM 136 CA SER A 9 6.466 -4.861 -1.908 1.00 0.00 C ATOM 137 C SER A 9 6.591 -3.439 -2.462 1.00 0.00 C ATOM 138 O SER A 9 6.922 -3.288 -3.639 1.00 0.00 O ATOM 139 CB SER A 9 7.720 -5.669 -2.257 1.00 0.00 C ATOM 140 OG SER A 9 7.704 -5.936 -3.648 1.00 0.00 O ATOM 0 H SER A 9 5.611 -6.093 -3.343 1.00 0.00 H new ATOM 0 HA SER A 9 6.328 -4.774 -0.830 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.618 -5.112 -1.987 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.741 -6.601 -1.692 1.00 0.00 H new ATOM 0 HG SER A 9 7.493 -5.113 -4.137 1.00 0.00 H new ATOM 146 N PHE A 10 6.349 -2.418 -1.638 1.00 0.00 N ATOM 147 CA PHE A 10 6.429 -1.016 -2.034 1.00 0.00 C ATOM 148 C PHE A 10 7.747 -0.369 -1.617 1.00 0.00 C ATOM 149 O PHE A 10 8.256 -0.589 -0.517 1.00 0.00 O ATOM 150 CB PHE A 10 5.241 -0.247 -1.454 1.00 0.00 C ATOM 151 CG PHE A 10 3.939 -0.679 -2.084 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.286 -1.823 -1.601 1.00 0.00 C ATOM 153 CD2 PHE A 10 3.481 -0.059 -3.261 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.143 -2.309 -2.247 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.388 -0.601 -3.959 1.00 0.00 C ATOM 156 CZ PHE A 10 1.737 -1.747 -3.469 1.00 0.00 C ATOM 0 H PHE A 10 6.088 -2.547 -0.661 1.00 0.00 H new ATOM 0 HA PHE A 10 6.391 -0.976 -3.123 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.195 -0.406 -0.377 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.386 0.822 -1.613 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.667 -2.331 -0.727 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.969 0.832 -3.628 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.574 -3.115 -1.807 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.048 -0.137 -4.873 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.929 -2.193 -4.029 1.00 0.00 H new ATOM 166 N VAL A 11 8.283 0.467 -2.508 1.00 0.00 N ATOM 167 CA VAL A 11 9.498 1.229 -2.442 1.00 0.00 C ATOM 168 C VAL A 11 9.256 2.504 -1.627 1.00 0.00 C ATOM 169 O VAL A 11 9.488 3.623 -2.073 1.00 0.00 O ATOM 170 CB VAL A 11 9.955 1.427 -3.898 1.00 0.00 C ATOM 171 CG1 VAL A 11 9.072 2.337 -4.771 1.00 0.00 C ATOM 172 CG2 VAL A 11 11.390 1.909 -3.920 1.00 0.00 C ATOM 0 H VAL A 11 7.805 0.634 -3.394 1.00 0.00 H new ATOM 0 HA VAL A 11 10.312 0.734 -1.912 1.00 0.00 H new ATOM 0 HB VAL A 11 9.858 0.443 -4.357 1.00 0.00 H new ATOM 0 HG11 VAL A 11 9.494 2.400 -5.774 1.00 0.00 H new ATOM 0 HG12 VAL A 11 8.065 1.923 -4.826 1.00 0.00 H new ATOM 0 HG13 VAL A 11 9.030 3.334 -4.332 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.711 2.048 -4.952 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.464 2.856 -3.386 1.00 0.00 H new ATOM 0 HG23 VAL A 11 12.030 1.170 -3.438 1.00 0.00 H new ATOM 182 N GLU A 12 8.773 2.248 -0.414 1.00 0.00 N ATOM 183 CA GLU A 12 8.458 3.130 0.708 1.00 0.00 C ATOM 184 C GLU A 12 6.967 3.191 1.025 1.00 0.00 C ATOM 185 O GLU A 12 6.099 3.077 0.156 1.00 0.00 O ATOM 186 CB GLU A 12 8.975 4.573 0.588 1.00 0.00 C ATOM 187 CG GLU A 12 10.499 4.713 0.680 1.00 0.00 C ATOM 188 CD GLU A 12 10.947 6.175 0.658 1.00 0.00 C ATOM 189 OE1 GLU A 12 10.060 7.059 0.625 1.00 0.00 O ATOM 190 OE2 GLU A 12 12.179 6.381 0.684 1.00 0.00 O ATOM 0 H GLU A 12 8.565 1.282 -0.161 1.00 0.00 H new ATOM 0 HA GLU A 12 9.001 2.651 1.523 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.642 4.987 -0.364 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.520 5.175 1.374 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.851 4.241 1.597 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.962 4.180 -0.151 1.00 0.00 H new ATOM 197 N LYS A 13 6.700 3.438 2.313 1.00 0.00 N ATOM 198 CA LYS A 13 5.374 3.670 2.859 1.00 0.00 C ATOM 199 C LYS A 13 4.719 4.801 2.060 1.00 0.00 C ATOM 200 O LYS A 13 3.507 4.812 1.877 1.00 0.00 O ATOM 201 CB LYS A 13 5.523 4.045 4.343 1.00 0.00 C ATOM 202 CG LYS A 13 4.213 4.394 5.063 1.00 0.00 C ATOM 203 CD LYS A 13 3.222 3.224 5.085 1.00 0.00 C ATOM 204 CE LYS A 13 2.011 3.571 5.959 1.00 0.00 C ATOM 205 NZ LYS A 13 1.010 2.492 5.939 1.00 0.00 N ATOM 0 H LYS A 13 7.433 3.482 3.021 1.00 0.00 H new ATOM 0 HA LYS A 13 4.746 2.782 2.786 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.996 3.214 4.866 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.199 4.896 4.420 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.435 4.697 6.086 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.749 5.249 4.571 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.894 2.997 4.071 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.713 2.330 5.469 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.338 3.748 6.984 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.558 4.497 5.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.316 2.648 6.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.524 2.487 5.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.483 1.577 6.086 1.00 0.00 H new ATOM 219 N SER A 14 5.527 5.748 1.573 1.00 0.00 N ATOM 220 CA SER A 14 5.114 6.880 0.769 1.00 0.00 C ATOM 221 C SER A 14 4.263 6.429 -0.422 1.00 0.00 C ATOM 222 O SER A 14 3.213 7.009 -0.687 1.00 0.00 O ATOM 223 CB SER A 14 6.389 7.607 0.317 1.00 0.00 C ATOM 224 OG SER A 14 7.396 7.436 1.305 1.00 0.00 O ATOM 0 H SER A 14 6.533 5.736 1.742 1.00 0.00 H new ATOM 0 HA SER A 14 4.486 7.556 1.349 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.729 7.210 -0.639 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.185 8.667 0.168 1.00 0.00 H new ATOM 0 HG SER A 14 8.265 7.316 0.869 1.00 0.00 H new ATOM 230 N ALA A 15 4.697 5.385 -1.132 1.00 0.00 N ATOM 231 CA ALA A 15 3.950 4.866 -2.268 1.00 0.00 C ATOM 232 C ALA A 15 2.738 4.112 -1.750 1.00 0.00 C ATOM 233 O ALA A 15 1.633 4.243 -2.277 1.00 0.00 O ATOM 234 CB ALA A 15 4.847 3.954 -3.112 1.00 0.00 C ATOM 0 H ALA A 15 5.564 4.885 -0.936 1.00 0.00 H new ATOM 0 HA ALA A 15 3.615 5.685 -2.904 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.280 3.570 -3.960 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.704 4.522 -3.475 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.196 3.121 -2.502 1.00 0.00 H new ATOM 240 N LEU A 16 2.932 3.317 -0.699 1.00 0.00 N ATOM 241 CA LEU A 16 1.862 2.542 -0.158 1.00 0.00 C ATOM 242 C LEU A 16 0.695 3.405 0.326 1.00 0.00 C ATOM 243 O LEU A 16 -0.458 3.009 0.188 1.00 0.00 O ATOM 244 CB LEU A 16 2.409 1.672 0.949 1.00 0.00 C ATOM 245 CG LEU A 16 1.314 0.665 1.263 1.00 0.00 C ATOM 246 CD1 LEU A 16 1.505 -0.620 0.509 1.00 0.00 C ATOM 247 CD2 LEU A 16 1.305 0.445 2.739 1.00 0.00 C ATOM 0 H LEU A 16 3.825 3.206 -0.219 1.00 0.00 H new ATOM 0 HA LEU A 16 1.450 1.915 -0.949 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.324 1.170 0.636 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.657 2.267 1.828 1.00 0.00 H new ATOM 0 HG LEU A 16 0.349 1.056 0.941 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.702 -1.313 0.761 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.488 -0.419 -0.562 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.464 -1.062 0.780 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.527 -0.275 2.995 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.274 0.060 3.055 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.107 1.389 3.246 1.00 0.00 H new ATOM 259 N SER A 17 0.966 4.581 0.885 1.00 0.00 N ATOM 260 CA SER A 17 -0.103 5.473 1.326 1.00 0.00 C ATOM 261 C SER A 17 -1.111 5.660 0.182 1.00 0.00 C ATOM 262 O SER A 17 -2.321 5.627 0.394 1.00 0.00 O ATOM 263 CB SER A 17 0.466 6.800 1.844 1.00 0.00 C ATOM 264 OG SER A 17 1.006 7.589 0.803 1.00 0.00 O ATOM 0 H SER A 17 1.909 4.937 1.043 1.00 0.00 H new ATOM 0 HA SER A 17 -0.633 5.027 2.167 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.321 7.358 2.351 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.240 6.598 2.584 1.00 0.00 H new ATOM 0 HG SER A 17 1.801 7.148 0.437 1.00 0.00 H new ATOM 270 N ARG A 18 -0.589 5.804 -1.040 1.00 0.00 N ATOM 271 CA ARG A 18 -1.384 5.902 -2.248 1.00 0.00 C ATOM 272 C ARG A 18 -1.904 4.517 -2.641 1.00 0.00 C ATOM 273 O ARG A 18 -2.991 4.434 -3.208 1.00 0.00 O ATOM 274 CB ARG A 18 -0.568 6.547 -3.377 1.00 0.00 C ATOM 275 CG ARG A 18 -0.887 8.042 -3.475 1.00 0.00 C ATOM 276 CD ARG A 18 0.123 8.767 -4.369 1.00 0.00 C ATOM 277 NE ARG A 18 1.410 8.920 -3.676 1.00 0.00 N ATOM 278 CZ ARG A 18 2.437 9.650 -4.127 1.00 0.00 C ATOM 279 NH1 ARG A 18 2.390 10.207 -5.339 1.00 0.00 N ATOM 280 NH2 ARG A 18 3.509 9.824 -3.355 1.00 0.00 N ATOM 0 H ARG A 18 0.415 5.856 -1.210 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.245 6.544 -2.063 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.497 6.407 -3.191 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.794 6.057 -4.324 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.892 8.176 -3.874 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.878 8.484 -2.479 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.266 8.208 -5.294 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.266 9.747 -4.646 1.00 0.00 H new ATOM 0 HE ARG A 18 1.529 8.435 -2.787 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.567 10.078 -5.928 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.177 10.762 -5.676 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.543 9.402 -2.427 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.296 10.379 -3.692 1.00 0.00 H new ATOM 294 N HIS A 19 -1.185 3.424 -2.345 1.00 0.00 N ATOM 295 CA HIS A 19 -1.670 2.097 -2.703 1.00 0.00 C ATOM 296 C HIS A 19 -2.924 1.779 -1.900 1.00 0.00 C ATOM 297 O HIS A 19 -3.849 1.205 -2.460 1.00 0.00 O ATOM 298 CB HIS A 19 -0.579 1.049 -2.507 1.00 0.00 C ATOM 299 CG HIS A 19 -1.069 -0.340 -2.781 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.480 -0.851 -3.993 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.480 -1.201 -1.805 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.125 -2.005 -3.741 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.172 -2.231 -2.420 1.00 0.00 N ATOM 0 H HIS A 19 -0.284 3.438 -1.868 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.933 2.080 -3.761 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.259 1.273 -3.167 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.204 1.105 -1.485 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.299 -1.098 -0.745 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.544 -2.655 -4.494 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -2.631 -3.014 -1.955 1.00 0.00 H new ATOM 311 N GLN A 20 -3.007 2.138 -0.613 1.00 0.00 N ATOM 312 CA GLN A 20 -4.217 1.845 0.135 1.00 0.00 C ATOM 313 C GLN A 20 -5.476 2.365 -0.549 1.00 0.00 C ATOM 314 O GLN A 20 -6.527 1.783 -0.327 1.00 0.00 O ATOM 315 CB GLN A 20 -4.135 2.374 1.563 1.00 0.00 C ATOM 316 CG GLN A 20 -2.968 1.754 2.326 1.00 0.00 C ATOM 317 CD GLN A 20 -3.009 0.234 2.349 1.00 0.00 C ATOM 318 OE1 GLN A 20 -3.791 -0.370 3.074 1.00 0.00 O ATOM 319 NE2 GLN A 20 -2.161 -0.389 1.545 1.00 0.00 N ATOM 0 H GLN A 20 -2.273 2.615 -0.089 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.291 0.758 0.168 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.023 3.458 1.544 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.067 2.159 2.085 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.032 2.079 1.872 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.972 2.127 3.350 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.526 0.151 0.957 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.143 -1.408 1.514 1.00 0.00 H new ATOM 328 N ARG A 21 -5.390 3.405 -1.387 1.00 0.00 N ATOM 329 CA ARG A 21 -6.520 3.938 -2.148 1.00 0.00 C ATOM 330 C ARG A 21 -7.307 2.807 -2.835 1.00 0.00 C ATOM 331 O ARG A 21 -8.521 2.895 -2.993 1.00 0.00 O ATOM 332 CB ARG A 21 -5.963 4.908 -3.195 1.00 0.00 C ATOM 333 CG ARG A 21 -7.034 5.773 -3.865 1.00 0.00 C ATOM 334 CD ARG A 21 -6.397 6.645 -4.954 1.00 0.00 C ATOM 335 NE ARG A 21 -6.093 5.876 -6.172 1.00 0.00 N ATOM 336 CZ ARG A 21 -4.888 5.443 -6.575 1.00 0.00 C ATOM 337 NH1 ARG A 21 -3.819 5.492 -5.777 1.00 0.00 N ATOM 338 NH2 ARG A 21 -4.752 4.948 -7.806 1.00 0.00 N ATOM 0 H ARG A 21 -4.518 3.906 -1.556 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.208 4.451 -1.477 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.228 5.558 -2.720 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.437 4.339 -3.961 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.806 5.138 -4.301 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.522 6.403 -3.122 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -7.071 7.465 -5.202 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.480 7.092 -4.570 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.883 5.648 -6.775 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.905 5.866 -4.832 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.916 5.155 -6.112 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.558 4.902 -8.429 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.842 4.616 -8.124 1.00 0.00 H new ATOM 352 N VAL A 22 -6.602 1.743 -3.230 1.00 0.00 N ATOM 353 CA VAL A 22 -7.102 0.552 -3.880 1.00 0.00 C ATOM 354 C VAL A 22 -8.178 -0.151 -3.039 1.00 0.00 C ATOM 355 O VAL A 22 -9.097 -0.752 -3.591 1.00 0.00 O ATOM 356 CB VAL A 22 -5.854 -0.329 -4.035 1.00 0.00 C ATOM 357 CG1 VAL A 22 -6.103 -1.740 -4.499 1.00 0.00 C ATOM 358 CG2 VAL A 22 -4.849 0.262 -5.029 1.00 0.00 C ATOM 0 H VAL A 22 -5.593 1.699 -3.088 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.588 0.772 -4.831 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.470 -0.356 -3.015 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.154 -2.271 -4.574 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.749 -2.250 -3.784 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.586 -1.722 -5.476 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.983 -0.396 -5.105 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.319 0.358 -6.008 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.529 1.244 -4.682 1.00 0.00 H new ATOM 368 N HIS A 23 -8.048 -0.094 -1.711 1.00 0.00 N ATOM 369 CA HIS A 23 -8.935 -0.737 -0.748 1.00 0.00 C ATOM 370 C HIS A 23 -9.657 0.334 0.068 1.00 0.00 C ATOM 371 O HIS A 23 -10.881 0.420 0.103 1.00 0.00 O ATOM 372 CB HIS A 23 -8.096 -1.633 0.180 1.00 0.00 C ATOM 373 CG HIS A 23 -6.992 -2.381 -0.520 1.00 0.00 C ATOM 374 ND1 HIS A 23 -7.169 -3.414 -1.409 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.643 -2.150 -0.387 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.952 -3.830 -1.782 1.00 0.00 C ATOM 377 NE2 HIS A 23 -4.994 -3.127 -1.163 1.00 0.00 N ATOM 0 H HIS A 23 -7.291 0.423 -1.263 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.676 -1.346 -1.267 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.661 -1.016 0.966 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.755 -2.352 0.667 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -8.061 -3.793 -1.726 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.175 -1.372 0.198 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.767 -4.626 -2.488 1.00 0.00 H new ATOM 385 N LYS A 24 -8.840 1.149 0.729 1.00 0.00 N ATOM 386 CA LYS A 24 -9.105 2.279 1.591 1.00 0.00 C ATOM 387 C LYS A 24 -9.799 1.942 2.901 1.00 0.00 C ATOM 388 O LYS A 24 -9.331 2.272 3.989 1.00 0.00 O ATOM 389 CB LYS A 24 -9.748 3.427 0.800 1.00 0.00 C ATOM 390 CG LYS A 24 -9.604 4.772 1.521 1.00 0.00 C ATOM 391 CD LYS A 24 -10.194 5.888 0.651 1.00 0.00 C ATOM 392 CE LYS A 24 -9.982 7.261 1.298 1.00 0.00 C ATOM 393 NZ LYS A 24 -10.523 8.334 0.444 1.00 0.00 N ATOM 0 H LYS A 24 -7.833 1.002 0.655 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.136 2.637 1.941 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.286 3.492 -0.185 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -10.805 3.211 0.642 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.116 4.737 2.482 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.553 4.975 1.727 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.728 5.871 -0.334 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -11.260 5.713 0.502 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.468 7.287 2.273 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.918 7.427 1.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.368 9.254 0.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.041 8.321 -0.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.543 8.185 0.303 1.00 0.00 H new