USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 242 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 7 THR OG1 : rot -81:sc= 1.28 USER MOD Set 1.2: A 27 TYR OH : rot 150:sc= 0.133 USER MOD Single : A 1 ALA N :NH3+ -120:sc= 0.119 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot -81:sc= -0.856! USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -65:sc= -0.181 USER MOD Single : A 17 SER OG : rot -34:sc= -9.1! USER MOD Single : A 23 SER OG : rot -49:sc= 0.879 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.210 -13.404 5.524 1.00 0.00 N ATOM 2 CA ALA A 1 -1.647 -12.379 4.600 1.00 0.00 C ATOM 3 C ALA A 1 -1.332 -11.109 5.384 1.00 0.00 C ATOM 4 O ALA A 1 -1.743 -10.961 6.534 1.00 0.00 O ATOM 5 CB ALA A 1 -2.669 -12.073 3.503 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.601 -14.247 5.521 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.257 -13.015 6.487 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.166 -13.667 5.210 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.731 -12.755 4.145 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.261 -11.324 2.825 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.890 -12.984 2.947 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.585 -11.693 3.955 1.00 0.00 H new ATOM 13 N THR A 2 -0.602 -10.195 4.754 1.00 0.00 N ATOM 14 CA THR A 2 -0.240 -8.942 5.402 1.00 0.00 C ATOM 15 C THR A 2 -0.740 -7.757 4.590 1.00 0.00 C ATOM 16 O THR A 2 -0.199 -7.445 3.533 1.00 0.00 O ATOM 17 CB THR A 2 1.283 -8.855 5.548 1.00 0.00 C ATOM 18 OG1 THR A 2 1.738 -9.886 6.415 1.00 0.00 O ATOM 19 CG2 THR A 2 1.669 -7.493 6.124 1.00 0.00 C ATOM 0 H THR A 2 -0.252 -10.298 3.802 1.00 0.00 H new ATOM 0 HA THR A 2 -0.705 -8.915 6.388 1.00 0.00 H new ATOM 0 HB THR A 2 1.746 -8.975 4.569 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.712 -9.830 6.506 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.753 -7.435 6.226 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.325 -6.704 5.455 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.205 -7.367 7.102 1.00 0.00 H new ATOM 27 N CYS A 3 -1.775 -7.104 5.096 1.00 0.00 N ATOM 28 CA CYS A 3 -2.344 -5.950 4.415 1.00 0.00 C ATOM 29 C CYS A 3 -1.612 -4.670 4.813 1.00 0.00 C ATOM 30 O CYS A 3 -1.342 -4.438 5.993 1.00 0.00 O ATOM 31 CB CYS A 3 -3.824 -5.818 4.776 1.00 0.00 C ATOM 32 SG CYS A 3 -4.726 -7.265 4.179 1.00 0.00 S ATOM 0 H CYS A 3 -2.237 -7.351 5.971 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.235 -6.097 3.340 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.938 -5.726 5.856 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.237 -4.912 4.333 1.00 0.00 H new ATOM 37 N TYR A 4 -1.307 -3.837 3.822 1.00 0.00 N ATOM 38 CA TYR A 4 -0.618 -2.577 4.081 1.00 0.00 C ATOM 39 C TYR A 4 -0.748 -1.641 2.881 1.00 0.00 C ATOM 40 O TYR A 4 -0.910 -2.092 1.746 1.00 0.00 O ATOM 41 CB TYR A 4 0.861 -2.840 4.374 1.00 0.00 C ATOM 42 CG TYR A 4 1.508 -3.470 3.166 1.00 0.00 C ATOM 43 CD1 TYR A 4 2.034 -2.661 2.153 1.00 0.00 C ATOM 44 CD2 TYR A 4 1.586 -4.864 3.059 1.00 0.00 C ATOM 45 CE1 TYR A 4 2.636 -3.245 1.032 1.00 0.00 C ATOM 46 CE2 TYR A 4 2.189 -5.448 1.939 1.00 0.00 C ATOM 47 CZ TYR A 4 2.714 -4.637 0.926 1.00 0.00 C ATOM 48 OH TYR A 4 3.308 -5.213 -0.179 1.00 0.00 O ATOM 0 H TYR A 4 -1.524 -4.010 2.840 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.078 -2.102 4.948 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.365 -1.906 4.624 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.960 -3.498 5.238 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.976 -1.586 2.236 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.181 -5.489 3.841 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.040 -2.620 0.249 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.249 -6.523 1.856 1.00 0.00 H new ATOM 0 HH TYR A 4 2.667 -5.236 -0.920 1.00 0.00 H new ATOM 58 N CYS A 5 -0.670 -0.339 3.138 1.00 0.00 N ATOM 59 CA CYS A 5 -0.783 0.642 2.072 1.00 0.00 C ATOM 60 C CYS A 5 0.592 0.958 1.487 1.00 0.00 C ATOM 61 O CYS A 5 1.584 1.036 2.213 1.00 0.00 O ATOM 62 CB CYS A 5 -1.409 1.922 2.612 1.00 0.00 C ATOM 63 SG CYS A 5 -2.741 1.516 3.772 1.00 0.00 S ATOM 0 H CYS A 5 -0.530 0.056 4.068 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.415 0.228 1.286 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.651 2.525 3.112 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.801 2.520 1.790 1.00 0.00 H new ATOM 68 N ARG A 6 0.642 1.139 0.172 1.00 0.00 N ATOM 69 CA ARG A 6 1.899 1.448 -0.500 1.00 0.00 C ATOM 70 C ARG A 6 1.695 2.534 -1.553 1.00 0.00 C ATOM 71 O ARG A 6 0.583 2.738 -2.043 1.00 0.00 O ATOM 72 CB ARG A 6 2.456 0.187 -1.166 1.00 0.00 C ATOM 73 CG ARG A 6 1.480 -0.308 -2.234 1.00 0.00 C ATOM 74 CD ARG A 6 2.265 -0.876 -3.413 1.00 0.00 C ATOM 75 NE ARG A 6 3.301 -1.789 -2.944 1.00 0.00 N ATOM 76 CZ ARG A 6 4.480 -1.862 -3.553 1.00 0.00 C ATOM 77 NH1 ARG A 6 4.727 -1.112 -4.593 1.00 0.00 N ATOM 78 NH2 ARG A 6 5.392 -2.685 -3.113 1.00 0.00 N ATOM 0 H ARG A 6 -0.167 1.078 -0.446 1.00 0.00 H new ATOM 0 HA ARG A 6 2.607 1.811 0.245 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.425 0.400 -1.617 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.616 -0.590 -0.418 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.824 -1.073 -1.817 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.843 0.511 -2.568 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.589 -1.400 -4.089 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.718 -0.064 -3.981 1.00 0.00 H new ATOM 0 HE ARG A 6 3.118 -2.382 -2.135 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.015 -0.469 -4.939 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.632 -1.169 -5.059 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.200 -3.272 -2.302 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.297 -2.741 -3.581 1.00 0.00 H new ATOM 92 N THR A 7 2.776 3.224 -1.903 1.00 0.00 N ATOM 93 CA THR A 7 2.700 4.281 -2.903 1.00 0.00 C ATOM 94 C THR A 7 2.859 3.700 -4.306 1.00 0.00 C ATOM 95 O THR A 7 3.898 3.866 -4.944 1.00 0.00 O ATOM 96 CB THR A 7 3.801 5.315 -2.652 1.00 0.00 C ATOM 97 OG1 THR A 7 4.062 5.397 -1.259 1.00 0.00 O ATOM 98 CG2 THR A 7 3.351 6.680 -3.169 1.00 0.00 C ATOM 0 H THR A 7 3.706 3.072 -1.513 1.00 0.00 H new ATOM 0 HA THR A 7 1.724 4.761 -2.826 1.00 0.00 H new ATOM 0 HB THR A 7 4.708 5.013 -3.175 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.386 5.964 -0.832 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.136 7.414 -2.989 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.152 6.616 -4.239 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.443 6.985 -2.649 1.00 0.00 H new ATOM 106 N GLY A 8 1.820 3.017 -4.778 1.00 0.00 N ATOM 107 CA GLY A 8 1.854 2.414 -6.107 1.00 0.00 C ATOM 108 C GLY A 8 1.327 0.981 -6.065 1.00 0.00 C ATOM 109 O GLY A 8 0.796 0.537 -5.048 1.00 0.00 O ATOM 0 H GLY A 8 0.951 2.868 -4.265 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.253 3.007 -6.796 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.875 2.420 -6.488 1.00 0.00 H new ATOM 113 N ARG A 9 1.482 0.261 -7.176 1.00 0.00 N ATOM 114 CA ARG A 9 1.025 -1.118 -7.256 1.00 0.00 C ATOM 115 C ARG A 9 1.899 -2.020 -6.393 1.00 0.00 C ATOM 116 O ARG A 9 3.049 -1.692 -6.101 1.00 0.00 O ATOM 117 CB ARG A 9 1.053 -1.593 -8.705 1.00 0.00 C ATOM 118 CG ARG A 9 0.489 -3.009 -8.781 1.00 0.00 C ATOM 119 CD ARG A 9 0.221 -3.369 -10.240 1.00 0.00 C ATOM 120 NE ARG A 9 1.469 -3.438 -10.991 1.00 0.00 N ATOM 121 CZ ARG A 9 1.469 -3.517 -12.319 1.00 0.00 C ATOM 122 NH1 ARG A 9 0.340 -3.531 -12.974 1.00 0.00 N ATOM 123 NH2 ARG A 9 2.600 -3.579 -12.967 1.00 0.00 N ATOM 0 H ARG A 9 1.919 0.612 -8.028 1.00 0.00 H new ATOM 0 HA ARG A 9 0.001 -1.168 -6.885 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.466 -0.921 -9.332 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.074 -1.575 -9.086 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.193 -3.717 -8.343 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.432 -3.077 -8.203 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.296 -4.327 -10.294 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.438 -2.626 -10.688 1.00 0.00 H new ATOM 0 HE ARG A 9 2.357 -3.425 -10.490 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.544 -3.481 -12.468 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.342 -3.592 -13.992 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.482 -3.567 -12.455 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.602 -3.640 -13.985 1.00 0.00 H new ATOM 137 N CYS A 10 1.346 -3.153 -5.981 1.00 0.00 N ATOM 138 CA CYS A 10 2.082 -4.094 -5.142 1.00 0.00 C ATOM 139 C CYS A 10 2.532 -5.298 -5.961 1.00 0.00 C ATOM 140 O CYS A 10 2.462 -5.289 -7.188 1.00 0.00 O ATOM 141 CB CYS A 10 1.200 -4.565 -3.986 1.00 0.00 C ATOM 142 SG CYS A 10 1.349 -3.409 -2.600 1.00 0.00 S ATOM 0 H CYS A 10 0.396 -3.443 -6.212 1.00 0.00 H new ATOM 0 HA CYS A 10 2.961 -3.587 -4.744 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.161 -4.628 -4.310 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.498 -5.565 -3.672 1.00 0.00 H new ATOM 147 N ALA A 11 2.999 -6.333 -5.270 1.00 0.00 N ATOM 148 CA ALA A 11 3.464 -7.540 -5.944 1.00 0.00 C ATOM 149 C ALA A 11 2.283 -8.415 -6.350 1.00 0.00 C ATOM 150 O ALA A 11 1.181 -8.272 -5.821 1.00 0.00 O ATOM 151 CB ALA A 11 4.400 -8.326 -5.023 1.00 0.00 C ATOM 0 H ALA A 11 3.065 -6.361 -4.253 1.00 0.00 H new ATOM 0 HA ALA A 11 4.007 -7.247 -6.843 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.742 -9.226 -5.534 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.259 -7.707 -4.763 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.866 -8.606 -4.115 1.00 0.00 H new ATOM 157 N THR A 12 2.518 -9.319 -7.292 1.00 0.00 N ATOM 158 CA THR A 12 1.463 -10.208 -7.764 1.00 0.00 C ATOM 159 C THR A 12 0.930 -11.064 -6.621 1.00 0.00 C ATOM 160 O THR A 12 -0.280 -11.244 -6.481 1.00 0.00 O ATOM 161 CB THR A 12 2.002 -11.114 -8.874 1.00 0.00 C ATOM 162 OG1 THR A 12 2.395 -10.319 -9.984 1.00 0.00 O ATOM 163 CG2 THR A 12 0.912 -12.094 -9.307 1.00 0.00 C ATOM 0 H THR A 12 3.423 -9.456 -7.742 1.00 0.00 H new ATOM 0 HA THR A 12 0.649 -9.598 -8.155 1.00 0.00 H new ATOM 0 HB THR A 12 2.863 -11.671 -8.504 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.742 -10.898 -10.695 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.296 -12.739 -10.097 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.611 -12.704 -8.455 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.050 -11.539 -9.678 1.00 0.00 H new ATOM 171 N ARG A 13 1.836 -11.588 -5.808 1.00 0.00 N ATOM 172 CA ARG A 13 1.445 -12.427 -4.683 1.00 0.00 C ATOM 173 C ARG A 13 0.508 -11.665 -3.751 1.00 0.00 C ATOM 174 O ARG A 13 -0.345 -12.259 -3.093 1.00 0.00 O ATOM 175 CB ARG A 13 2.691 -12.869 -3.908 1.00 0.00 C ATOM 176 CG ARG A 13 3.582 -13.723 -4.813 1.00 0.00 C ATOM 177 CD ARG A 13 3.076 -15.168 -4.823 1.00 0.00 C ATOM 178 NE ARG A 13 3.315 -15.791 -3.527 1.00 0.00 N ATOM 179 CZ ARG A 13 3.229 -17.107 -3.371 1.00 0.00 C ATOM 180 NH1 ARG A 13 2.927 -17.866 -4.389 1.00 0.00 N ATOM 181 NH2 ARG A 13 3.447 -17.642 -2.201 1.00 0.00 N ATOM 0 H ARG A 13 2.842 -11.448 -5.905 1.00 0.00 H new ATOM 0 HA ARG A 13 0.924 -13.304 -5.067 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.242 -11.996 -3.557 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.400 -13.438 -3.025 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.580 -13.320 -5.826 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.613 -13.691 -4.459 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.011 -15.187 -5.054 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.582 -15.733 -5.606 1.00 0.00 H new ATOM 0 HE ARG A 13 3.552 -15.206 -2.726 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.757 -17.448 -5.304 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.861 -18.877 -4.270 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.684 -17.049 -1.405 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.381 -18.653 -2.082 1.00 0.00 H new ATOM 195 N GLU A 14 0.677 -10.348 -3.700 1.00 0.00 N ATOM 196 CA GLU A 14 -0.159 -9.516 -2.843 1.00 0.00 C ATOM 197 C GLU A 14 -1.576 -9.421 -3.401 1.00 0.00 C ATOM 198 O GLU A 14 -1.824 -9.792 -4.549 1.00 0.00 O ATOM 199 CB GLU A 14 0.444 -8.114 -2.726 1.00 0.00 C ATOM 200 CG GLU A 14 1.962 -8.195 -2.861 1.00 0.00 C ATOM 201 CD GLU A 14 2.618 -7.061 -2.084 1.00 0.00 C ATOM 202 OE1 GLU A 14 1.894 -6.231 -1.565 1.00 0.00 O ATOM 203 OE2 GLU A 14 3.835 -7.042 -2.016 1.00 0.00 O ATOM 0 H GLU A 14 1.378 -9.838 -4.237 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.203 -9.975 -1.855 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.034 -7.465 -3.500 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.178 -7.672 -1.766 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.317 -9.155 -2.487 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.245 -8.137 -3.912 1.00 0.00 H new ATOM 210 N SER A 15 -2.501 -8.933 -2.578 1.00 0.00 N ATOM 211 CA SER A 15 -3.892 -8.801 -3.000 1.00 0.00 C ATOM 212 C SER A 15 -4.458 -7.461 -2.580 1.00 0.00 C ATOM 213 O SER A 15 -4.301 -7.046 -1.437 1.00 0.00 O ATOM 214 CB SER A 15 -4.722 -9.908 -2.385 1.00 0.00 C ATOM 215 OG SER A 15 -4.379 -10.058 -1.014 1.00 0.00 O ATOM 0 H SER A 15 -2.315 -8.625 -1.624 1.00 0.00 H new ATOM 0 HA SER A 15 -3.927 -8.872 -4.087 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.783 -9.677 -2.481 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.550 -10.843 -2.917 1.00 0.00 H new ATOM 0 HG SER A 15 -3.452 -10.366 -0.941 1.00 0.00 H new ATOM 221 N LEU A 16 -5.131 -6.801 -3.511 1.00 0.00 N ATOM 222 CA LEU A 16 -5.725 -5.495 -3.230 1.00 0.00 C ATOM 223 C LEU A 16 -6.992 -5.648 -2.395 1.00 0.00 C ATOM 224 O LEU A 16 -7.905 -6.382 -2.768 1.00 0.00 O ATOM 225 CB LEU A 16 -6.058 -4.770 -4.538 1.00 0.00 C ATOM 226 CG LEU A 16 -5.433 -3.370 -4.525 1.00 0.00 C ATOM 227 CD1 LEU A 16 -5.989 -2.571 -3.343 1.00 0.00 C ATOM 228 CD2 LEU A 16 -3.914 -3.494 -4.386 1.00 0.00 C ATOM 0 H LEU A 16 -5.281 -7.141 -4.461 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.000 -4.907 -2.667 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.681 -5.340 -5.387 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.139 -4.695 -4.659 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.675 -2.856 -5.455 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.544 -1.576 -3.335 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.071 -2.484 -3.440 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.748 -3.084 -2.412 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.467 -2.500 -4.377 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.675 -4.008 -3.455 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.517 -4.062 -5.227 1.00 0.00 H new ATOM 240 N SER A 17 -7.038 -4.951 -1.264 1.00 0.00 N ATOM 241 CA SER A 17 -8.198 -5.023 -0.384 1.00 0.00 C ATOM 242 C SER A 17 -9.022 -3.742 -0.469 1.00 0.00 C ATOM 243 O SER A 17 -10.227 -3.750 -0.224 1.00 0.00 O ATOM 244 CB SER A 17 -7.741 -5.236 1.058 1.00 0.00 C ATOM 245 OG SER A 17 -7.172 -4.032 1.551 1.00 0.00 O ATOM 0 H SER A 17 -6.293 -4.336 -0.938 1.00 0.00 H new ATOM 0 HA SER A 17 -8.818 -5.861 -0.702 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.586 -5.534 1.679 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.010 -6.043 1.105 1.00 0.00 H new ATOM 0 HG SER A 17 -6.711 -3.566 0.823 1.00 0.00 H new ATOM 251 N GLY A 18 -8.361 -2.640 -0.812 1.00 0.00 N ATOM 252 CA GLY A 18 -9.041 -1.355 -0.915 1.00 0.00 C ATOM 253 C GLY A 18 -8.043 -0.231 -1.181 1.00 0.00 C ATOM 254 O GLY A 18 -6.841 -0.469 -1.287 1.00 0.00 O ATOM 0 H GLY A 18 -7.363 -2.611 -1.022 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.777 -1.392 -1.719 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.586 -1.152 0.007 1.00 0.00 H new ATOM 258 N VAL A 19 -8.549 0.991 -1.289 1.00 0.00 N ATOM 259 CA VAL A 19 -7.690 2.142 -1.543 1.00 0.00 C ATOM 260 C VAL A 19 -7.349 2.847 -0.231 1.00 0.00 C ATOM 261 O VAL A 19 -8.237 3.286 0.500 1.00 0.00 O ATOM 262 CB VAL A 19 -8.404 3.125 -2.477 1.00 0.00 C ATOM 263 CG1 VAL A 19 -9.874 3.252 -2.064 1.00 0.00 C ATOM 264 CG2 VAL A 19 -7.732 4.497 -2.381 1.00 0.00 C ATOM 0 H VAL A 19 -9.542 1.211 -1.206 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.769 1.795 -2.012 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.345 2.758 -3.501 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -10.380 3.952 -2.730 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -10.356 2.276 -2.129 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.934 3.619 -1.039 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -8.239 5.198 -3.045 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -7.792 4.861 -1.355 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.686 4.411 -2.674 1.00 0.00 H new ATOM 274 N CYS A 20 -6.059 2.945 0.059 1.00 0.00 N ATOM 275 CA CYS A 20 -5.601 3.592 1.283 1.00 0.00 C ATOM 276 C CYS A 20 -5.531 5.105 1.099 1.00 0.00 C ATOM 277 O CYS A 20 -5.865 5.629 0.036 1.00 0.00 O ATOM 278 CB CYS A 20 -4.223 3.060 1.658 1.00 0.00 C ATOM 279 SG CYS A 20 -4.388 1.524 2.601 1.00 0.00 S ATOM 0 H CYS A 20 -5.311 2.586 -0.535 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.311 3.370 2.080 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.635 2.882 0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.686 3.803 2.248 1.00 0.00 H new ATOM 284 N GLU A 21 -5.098 5.805 2.143 1.00 0.00 N ATOM 285 CA GLU A 21 -4.989 7.258 2.086 1.00 0.00 C ATOM 286 C GLU A 21 -3.870 7.739 3.005 1.00 0.00 C ATOM 287 O GLU A 21 -4.008 7.719 4.228 1.00 0.00 O ATOM 288 CB GLU A 21 -6.315 7.895 2.507 1.00 0.00 C ATOM 289 CG GLU A 21 -7.381 7.594 1.451 1.00 0.00 C ATOM 290 CD GLU A 21 -8.713 8.211 1.866 1.00 0.00 C ATOM 291 OE1 GLU A 21 -9.440 7.561 2.600 1.00 0.00 O ATOM 292 OE2 GLU A 21 -8.985 9.323 1.446 1.00 0.00 O ATOM 0 H GLU A 21 -4.819 5.393 3.033 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.757 7.554 1.063 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.627 7.505 3.476 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.194 8.972 2.621 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.071 7.993 0.485 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.492 6.516 1.330 1.00 0.00 H new ATOM 299 N ILE A 22 -2.761 8.159 2.406 1.00 0.00 N ATOM 300 CA ILE A 22 -1.618 8.630 3.182 1.00 0.00 C ATOM 301 C ILE A 22 -1.127 9.980 2.665 1.00 0.00 C ATOM 302 O ILE A 22 -0.983 10.181 1.461 1.00 0.00 O ATOM 303 CB ILE A 22 -0.484 7.607 3.097 1.00 0.00 C ATOM 304 CG1 ILE A 22 -0.945 6.281 3.712 1.00 0.00 C ATOM 305 CG2 ILE A 22 0.729 8.130 3.870 1.00 0.00 C ATOM 306 CD1 ILE A 22 -0.066 5.147 3.192 1.00 0.00 C ATOM 0 H ILE A 22 -2.629 8.183 1.395 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.931 8.750 4.219 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.213 7.449 2.053 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.886 6.332 4.799 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.988 6.093 3.458 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.539 7.403 3.811 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.057 9.075 3.436 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.456 8.285 4.914 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.393 4.203 3.629 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.148 5.092 2.106 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.971 5.335 3.469 1.00 0.00 H new ATOM 318 N SER A 23 -0.872 10.903 3.584 1.00 0.00 N ATOM 319 CA SER A 23 -0.394 12.227 3.201 1.00 0.00 C ATOM 320 C SER A 23 -1.414 12.935 2.317 1.00 0.00 C ATOM 321 O SER A 23 -1.058 13.787 1.501 1.00 0.00 O ATOM 322 CB SER A 23 0.933 12.102 2.454 1.00 0.00 C ATOM 323 OG SER A 23 0.679 11.922 1.068 1.00 0.00 O ATOM 0 H SER A 23 -0.986 10.763 4.588 1.00 0.00 H new ATOM 0 HA SER A 23 -0.250 12.816 4.106 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.537 12.996 2.611 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.504 11.259 2.843 1.00 0.00 H new ATOM 0 HG SER A 23 0.011 11.215 0.947 1.00 0.00 H new ATOM 329 N GLY A 24 -2.682 12.577 2.482 1.00 0.00 N ATOM 330 CA GLY A 24 -3.746 13.188 1.693 1.00 0.00 C ATOM 331 C GLY A 24 -3.817 12.566 0.302 1.00 0.00 C ATOM 332 O GLY A 24 -4.663 12.937 -0.513 1.00 0.00 O ATOM 0 H GLY A 24 -2.997 11.873 3.149 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.701 13.060 2.202 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.571 14.261 1.608 1.00 0.00 H new ATOM 336 N ARG A 25 -2.927 11.614 0.039 1.00 0.00 N ATOM 337 CA ARG A 25 -2.895 10.940 -1.251 1.00 0.00 C ATOM 338 C ARG A 25 -3.455 9.527 -1.136 1.00 0.00 C ATOM 339 O ARG A 25 -3.218 8.834 -0.146 1.00 0.00 O ATOM 340 CB ARG A 25 -1.461 10.884 -1.776 1.00 0.00 C ATOM 341 CG ARG A 25 -1.409 9.998 -3.022 1.00 0.00 C ATOM 342 CD ARG A 25 0.018 9.961 -3.565 1.00 0.00 C ATOM 343 NE ARG A 25 0.394 11.267 -4.091 1.00 0.00 N ATOM 344 CZ ARG A 25 1.590 11.470 -4.636 1.00 0.00 C ATOM 345 NH1 ARG A 25 2.450 10.492 -4.706 1.00 0.00 N ATOM 346 NH2 ARG A 25 1.903 12.648 -5.099 1.00 0.00 N ATOM 0 H ARG A 25 -2.221 11.294 0.701 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.514 11.505 -1.948 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.111 11.888 -2.016 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.796 10.489 -1.008 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.742 8.989 -2.778 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.088 10.383 -3.783 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.708 9.668 -2.774 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.096 9.209 -4.350 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.271 12.038 -4.040 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.205 9.571 -4.343 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.367 10.648 -5.124 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.231 13.413 -5.043 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.820 12.804 -5.517 1.00 0.00 H new ATOM 360 N LEU A 26 -4.201 9.109 -2.152 1.00 0.00 N ATOM 361 CA LEU A 26 -4.793 7.776 -2.152 1.00 0.00 C ATOM 362 C LEU A 26 -3.713 6.707 -2.325 1.00 0.00 C ATOM 363 O LEU A 26 -2.923 6.752 -3.266 1.00 0.00 O ATOM 364 CB LEU A 26 -5.818 7.663 -3.280 1.00 0.00 C ATOM 365 CG LEU A 26 -5.090 7.470 -4.613 1.00 0.00 C ATOM 366 CD1 LEU A 26 -4.831 5.980 -4.852 1.00 0.00 C ATOM 367 CD2 LEU A 26 -5.953 8.025 -5.749 1.00 0.00 C ATOM 0 H LEU A 26 -4.409 9.668 -2.980 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.289 7.617 -1.195 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.488 6.824 -3.094 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -6.435 8.561 -3.317 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.138 8.000 -4.583 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.313 5.849 -5.802 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.215 5.584 -4.045 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.781 5.446 -4.880 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.436 7.888 -6.699 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.905 7.495 -5.775 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.133 9.087 -5.584 1.00 0.00 H new ATOM 379 N TYR A 27 -3.696 5.744 -1.412 1.00 0.00 N ATOM 380 CA TYR A 27 -2.721 4.659 -1.466 1.00 0.00 C ATOM 381 C TYR A 27 -3.407 3.340 -1.799 1.00 0.00 C ATOM 382 O TYR A 27 -4.629 3.227 -1.714 1.00 0.00 O ATOM 383 CB TYR A 27 -1.996 4.532 -0.136 1.00 0.00 C ATOM 384 CG TYR A 27 -0.766 5.408 -0.145 1.00 0.00 C ATOM 385 CD1 TYR A 27 -0.874 6.767 -0.455 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.485 4.856 0.157 1.00 0.00 C ATOM 387 CE1 TYR A 27 0.270 7.574 -0.463 1.00 0.00 C ATOM 388 CE2 TYR A 27 1.628 5.664 0.149 1.00 0.00 C ATOM 389 CZ TYR A 27 1.519 7.022 -0.161 1.00 0.00 C ATOM 390 OH TYR A 27 2.645 7.821 -0.172 1.00 0.00 O ATOM 0 H TYR A 27 -4.344 5.691 -0.626 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.998 4.891 -2.248 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.657 4.824 0.680 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.714 3.494 0.039 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.838 7.194 -0.688 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.568 3.806 0.396 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.188 8.624 -0.703 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.593 5.238 0.382 1.00 0.00 H new ATOM 0 HH TYR A 27 3.296 7.477 0.474 1.00 0.00 H new ATOM 400 N ARG A 28 -2.616 2.346 -2.186 1.00 0.00 N ATOM 401 CA ARG A 28 -3.167 1.039 -2.528 1.00 0.00 C ATOM 402 C ARG A 28 -2.926 0.054 -1.389 1.00 0.00 C ATOM 403 O ARG A 28 -1.816 -0.033 -0.862 1.00 0.00 O ATOM 404 CB ARG A 28 -2.512 0.510 -3.808 1.00 0.00 C ATOM 405 CG ARG A 28 -2.883 1.417 -4.980 1.00 0.00 C ATOM 406 CD ARG A 28 -2.189 0.922 -6.250 1.00 0.00 C ATOM 407 NE ARG A 28 -2.656 -0.418 -6.588 1.00 0.00 N ATOM 408 CZ ARG A 28 -3.745 -0.600 -7.327 1.00 0.00 C ATOM 409 NH1 ARG A 28 -4.419 0.430 -7.763 1.00 0.00 N ATOM 410 NH2 ARG A 28 -4.144 -1.809 -7.615 1.00 0.00 N ATOM 0 H ARG A 28 -1.602 2.417 -2.270 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.240 1.145 -2.690 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.429 0.476 -3.688 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.843 -0.510 -4.004 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.964 1.421 -5.122 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.585 2.444 -4.767 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.393 1.605 -7.075 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.109 0.913 -6.103 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.138 -1.229 -6.251 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.109 1.375 -7.536 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.255 0.289 -8.330 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.620 -2.614 -7.273 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.980 -1.949 -8.182 1.00 0.00 H new ATOM 424 N LEU A 29 -3.969 -0.679 -1.011 1.00 0.00 N ATOM 425 CA LEU A 29 -3.853 -1.650 0.072 1.00 0.00 C ATOM 426 C LEU A 29 -3.734 -3.061 -0.480 1.00 0.00 C ATOM 427 O LEU A 29 -4.721 -3.649 -0.920 1.00 0.00 O ATOM 428 CB LEU A 29 -5.081 -1.559 0.982 1.00 0.00 C ATOM 429 CG LEU A 29 -4.975 -2.602 2.096 1.00 0.00 C ATOM 430 CD1 LEU A 29 -3.656 -2.413 2.845 1.00 0.00 C ATOM 431 CD2 LEU A 29 -6.139 -2.421 3.074 1.00 0.00 C ATOM 0 H LEU A 29 -4.895 -0.621 -1.434 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.954 -1.422 0.644 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.154 -0.560 1.412 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.989 -1.724 0.402 1.00 0.00 H new ATOM 0 HG LEU A 29 -5.011 -3.601 1.663 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.579 -3.156 3.639 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.823 -2.535 2.152 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.624 -1.413 3.278 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.065 -3.163 3.869 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.099 -1.421 3.506 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.083 -2.549 2.544 1.00 0.00 H new ATOM 443 N CYS A 30 -2.521 -3.607 -0.441 1.00 0.00 N ATOM 444 CA CYS A 30 -2.292 -4.958 -0.938 1.00 0.00 C ATOM 445 C CYS A 30 -2.020 -5.914 0.223 1.00 0.00 C ATOM 446 O CYS A 30 -1.424 -5.519 1.226 1.00 0.00 O ATOM 447 CB CYS A 30 -1.108 -4.973 -1.903 1.00 0.00 C ATOM 448 SG CYS A 30 0.360 -4.306 -1.088 1.00 0.00 S ATOM 0 H CYS A 30 -1.691 -3.140 -0.075 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.188 -5.286 -1.466 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.916 -5.992 -2.240 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.342 -4.383 -2.789 1.00 0.00 H new ATOM 453 N CYS A 31 -2.461 -7.173 0.094 1.00 0.00 N ATOM 454 CA CYS A 31 -2.254 -8.143 1.151 1.00 0.00 C ATOM 455 C CYS A 31 -1.502 -9.355 0.619 1.00 0.00 C ATOM 456 O CYS A 31 -1.855 -9.909 -0.422 1.00 0.00 O ATOM 457 CB CYS A 31 -3.605 -8.577 1.710 1.00 0.00 C ATOM 458 SG CYS A 31 -4.570 -7.122 2.177 1.00 0.00 S ATOM 0 H CYS A 31 -2.955 -7.530 -0.724 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.660 -7.686 1.942 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.147 -9.160 0.965 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.460 -9.222 2.577 1.00 0.00 H new ATOM 463 N ARG A 32 -0.461 -9.762 1.338 1.00 0.00 N ATOM 464 CA ARG A 32 0.339 -10.911 0.927 1.00 0.00 C ATOM 465 C ARG A 32 0.617 -11.827 2.115 1.00 0.00 C ATOM 466 O ARG A 32 1.146 -11.342 3.100 1.00 0.00 O ATOM 467 CB ARG A 32 1.656 -10.435 0.321 1.00 0.00 C ATOM 468 CG ARG A 32 2.489 -9.746 1.399 1.00 0.00 C ATOM 469 CD ARG A 32 3.316 -8.638 0.757 1.00 0.00 C ATOM 470 NE ARG A 32 4.308 -9.197 -0.154 1.00 0.00 N ATOM 471 CZ ARG A 32 5.489 -9.617 0.289 1.00 0.00 C ATOM 472 NH1 ARG A 32 5.780 -9.530 1.558 1.00 0.00 N ATOM 473 NH2 ARG A 32 6.360 -10.115 -0.546 1.00 0.00 N ATOM 474 OXT ARG A 32 0.292 -13.001 2.023 1.00 0.00 O ATOM 0 H ARG A 32 -0.153 -9.317 2.203 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.221 -11.473 0.180 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.205 -11.280 -0.094 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.463 -9.746 -0.501 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.839 -9.332 2.169 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.143 -10.468 1.888 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.661 -7.956 0.215 1.00 0.00 H new ATOM 0 HD3 ARG A 32 3.814 -8.054 1.531 1.00 0.00 H new ATOM 0 HE ARG A 32 4.092 -9.267 -1.148 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.101 -9.139 2.211 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.686 -9.853 1.897 1.00 0.00 H new ATOM 0 HH21 ARG A 32 6.135 -10.182 -1.539 1.00 0.00 H new ATOM 0 HH22 ARG A 32 7.266 -10.437 -0.206 1.00 0.00 H new