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 -27:sc= 1.38! USER MOD Set 1.2: A 27 TYR OH : rot -138:sc= 1.12 USER MOD Single : A 1 ALA N :NH3+ -118:sc= 0.169 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot -81:sc= -3.48! USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -56:sc= -0.869! USER MOD Single : A 17 SER OG : rot -19:sc= -9.09! USER MOD Single : A 23 SER OG : rot 60:sc= -1.03! USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.415 -13.259 5.268 1.00 0.00 N ATOM 2 CA ALA A 1 -1.533 -12.323 4.515 1.00 0.00 C ATOM 3 C ALA A 1 -1.332 -11.051 5.331 1.00 0.00 C ATOM 4 O ALA A 1 -1.910 -10.894 6.405 1.00 0.00 O ATOM 5 CB ALA A 1 -2.182 -11.986 3.171 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.894 -14.134 5.478 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.715 -12.813 6.158 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.253 -13.484 4.694 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.564 -12.790 4.337 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.539 -11.301 2.618 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.320 -12.900 2.594 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.150 -11.516 3.342 1.00 0.00 H new ATOM 13 N THR A 2 -0.510 -10.142 4.814 1.00 0.00 N ATOM 14 CA THR A 2 -0.241 -8.887 5.504 1.00 0.00 C ATOM 15 C THR A 2 -0.732 -7.706 4.676 1.00 0.00 C ATOM 16 O THR A 2 -0.175 -7.396 3.626 1.00 0.00 O ATOM 17 CB THR A 2 1.264 -8.747 5.757 1.00 0.00 C ATOM 18 OG1 THR A 2 1.688 -9.758 6.658 1.00 0.00 O ATOM 19 CG2 THR A 2 1.557 -7.370 6.355 1.00 0.00 C ATOM 0 H THR A 2 -0.022 -10.251 3.925 1.00 0.00 H new ATOM 0 HA THR A 2 -0.772 -8.893 6.456 1.00 0.00 H new ATOM 0 HB THR A 2 1.802 -8.853 4.815 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.651 -9.670 6.819 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.628 -7.272 6.535 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.233 -6.595 5.660 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.020 -7.261 7.297 1.00 0.00 H new ATOM 27 N CYS A 3 -1.779 -7.052 5.159 1.00 0.00 N ATOM 28 CA CYS A 3 -2.344 -5.907 4.458 1.00 0.00 C ATOM 29 C CYS A 3 -1.623 -4.622 4.855 1.00 0.00 C ATOM 30 O CYS A 3 -1.358 -4.385 6.034 1.00 0.00 O ATOM 31 CB CYS A 3 -3.832 -5.776 4.789 1.00 0.00 C ATOM 32 SG CYS A 3 -4.707 -7.249 4.213 1.00 0.00 S ATOM 0 H CYS A 3 -2.253 -7.293 6.030 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.219 -6.065 3.387 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.968 -5.656 5.864 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.244 -4.886 4.314 1.00 0.00 H new ATOM 37 N TYR A 4 -1.311 -3.794 3.862 1.00 0.00 N ATOM 38 CA TYR A 4 -0.626 -2.533 4.120 1.00 0.00 C ATOM 39 C TYR A 4 -0.766 -1.595 2.925 1.00 0.00 C ATOM 40 O TYR A 4 -0.998 -2.037 1.798 1.00 0.00 O ATOM 41 CB TYR A 4 0.855 -2.791 4.402 1.00 0.00 C ATOM 42 CG TYR A 4 1.491 -3.435 3.195 1.00 0.00 C ATOM 43 CD1 TYR A 4 2.060 -2.637 2.195 1.00 0.00 C ATOM 44 CD2 TYR A 4 1.513 -4.831 3.074 1.00 0.00 C ATOM 45 CE1 TYR A 4 2.653 -3.235 1.076 1.00 0.00 C ATOM 46 CE2 TYR A 4 2.103 -5.427 1.955 1.00 0.00 C ATOM 47 CZ TYR A 4 2.673 -4.630 0.956 1.00 0.00 C ATOM 48 OH TYR A 4 3.257 -5.219 -0.146 1.00 0.00 O ATOM 0 H TYR A 4 -1.520 -3.972 2.880 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.083 -2.063 4.991 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.360 -1.854 4.636 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.963 -3.438 5.272 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.042 -1.561 2.287 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.074 -5.447 3.845 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.095 -2.620 0.306 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.119 -6.503 1.862 1.00 0.00 H new ATOM 0 HH TYR A 4 2.627 -5.204 -0.897 1.00 0.00 H new ATOM 58 N CYS A 5 -0.619 -0.296 3.177 1.00 0.00 N ATOM 59 CA CYS A 5 -0.733 0.692 2.113 1.00 0.00 C ATOM 60 C CYS A 5 0.638 0.992 1.513 1.00 0.00 C ATOM 61 O CYS A 5 1.639 1.053 2.226 1.00 0.00 O ATOM 62 CB CYS A 5 -1.337 1.981 2.671 1.00 0.00 C ATOM 63 SG CYS A 5 -2.674 1.586 3.829 1.00 0.00 S ATOM 0 H CYS A 5 -0.423 0.092 4.100 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.379 0.291 1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.567 2.564 3.176 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.720 2.596 1.856 1.00 0.00 H new ATOM 68 N ARG A 6 0.674 1.179 0.199 1.00 0.00 N ATOM 69 CA ARG A 6 1.927 1.474 -0.486 1.00 0.00 C ATOM 70 C ARG A 6 1.725 2.578 -1.521 1.00 0.00 C ATOM 71 O ARG A 6 0.611 2.798 -1.998 1.00 0.00 O ATOM 72 CB ARG A 6 2.457 0.214 -1.177 1.00 0.00 C ATOM 73 CG ARG A 6 1.489 -0.213 -2.281 1.00 0.00 C ATOM 74 CD ARG A 6 2.257 -0.965 -3.366 1.00 0.00 C ATOM 75 NE ARG A 6 2.984 -0.024 -4.213 1.00 0.00 N ATOM 76 CZ ARG A 6 4.209 -0.296 -4.648 1.00 0.00 C ATOM 77 NH1 ARG A 6 4.785 -1.420 -4.320 1.00 0.00 N ATOM 78 NH2 ARG A 6 4.837 0.560 -5.408 1.00 0.00 N ATOM 0 H ARG A 6 -0.143 1.132 -0.410 1.00 0.00 H new ATOM 0 HA ARG A 6 2.652 1.813 0.254 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.443 0.406 -1.599 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.573 -0.590 -0.450 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.706 -0.848 -1.867 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.998 0.662 -2.707 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.954 -1.667 -2.908 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.566 -1.551 -3.971 1.00 0.00 H new ATOM 0 HE ARG A 6 2.543 0.858 -4.475 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.294 -2.091 -3.729 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.726 -1.628 -4.655 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.387 1.438 -5.668 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.778 0.351 -5.742 1.00 0.00 H new ATOM 92 N THR A 7 2.809 3.260 -1.872 1.00 0.00 N ATOM 93 CA THR A 7 2.737 4.335 -2.858 1.00 0.00 C ATOM 94 C THR A 7 2.798 3.768 -4.273 1.00 0.00 C ATOM 95 O THR A 7 3.750 4.022 -5.012 1.00 0.00 O ATOM 96 CB THR A 7 3.894 5.314 -2.647 1.00 0.00 C ATOM 97 OG1 THR A 7 3.828 5.845 -1.332 1.00 0.00 O ATOM 98 CG2 THR A 7 3.796 6.449 -3.665 1.00 0.00 C ATOM 0 H THR A 7 3.741 3.091 -1.493 1.00 0.00 H new ATOM 0 HA THR A 7 1.790 4.859 -2.730 1.00 0.00 H new ATOM 0 HB THR A 7 4.842 4.792 -2.780 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.898 5.837 -1.022 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.621 7.146 -3.514 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.848 6.039 -4.673 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.849 6.974 -3.535 1.00 0.00 H new ATOM 106 N GLY A 8 1.780 2.999 -4.643 1.00 0.00 N ATOM 107 CA GLY A 8 1.730 2.399 -5.972 1.00 0.00 C ATOM 108 C GLY A 8 1.182 0.978 -5.908 1.00 0.00 C ATOM 109 O GLY A 8 0.683 0.542 -4.870 1.00 0.00 O ATOM 0 H GLY A 8 0.983 2.777 -4.046 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.103 3.006 -6.626 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.729 2.388 -6.408 1.00 0.00 H new ATOM 113 N ARG A 9 1.280 0.259 -7.021 1.00 0.00 N ATOM 114 CA ARG A 9 0.798 -1.115 -7.080 1.00 0.00 C ATOM 115 C ARG A 9 1.740 -2.053 -6.334 1.00 0.00 C ATOM 116 O ARG A 9 2.905 -1.734 -6.119 1.00 0.00 O ATOM 117 CB ARG A 9 0.667 -1.570 -8.531 1.00 0.00 C ATOM 118 CG ARG A 9 -0.750 -1.279 -9.034 1.00 0.00 C ATOM 119 CD ARG A 9 -0.990 -2.041 -10.334 1.00 0.00 C ATOM 120 NE ARG A 9 -2.345 -1.799 -10.819 1.00 0.00 N ATOM 121 CZ ARG A 9 -2.930 -2.631 -11.676 1.00 0.00 C ATOM 122 NH1 ARG A 9 -2.294 -3.688 -12.097 1.00 0.00 N ATOM 123 NH2 ARG A 9 -4.143 -2.389 -12.094 1.00 0.00 N ATOM 0 H ARG A 9 1.687 0.603 -7.891 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.181 -1.148 -6.602 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.398 -1.053 -9.152 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.880 -2.636 -8.609 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.483 -1.577 -8.284 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.878 -0.209 -9.197 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.266 -1.728 -11.086 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.840 -3.108 -10.171 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.853 -0.976 -10.495 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.347 -3.878 -11.769 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.743 -4.326 -12.754 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.641 -1.563 -11.763 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.593 -3.026 -12.751 1.00 0.00 H new ATOM 137 N CYS A 10 1.221 -3.210 -5.938 1.00 0.00 N ATOM 138 CA CYS A 10 2.026 -4.188 -5.208 1.00 0.00 C ATOM 139 C CYS A 10 2.417 -5.348 -6.117 1.00 0.00 C ATOM 140 O CYS A 10 2.307 -5.254 -7.340 1.00 0.00 O ATOM 141 CB CYS A 10 1.245 -4.717 -4.005 1.00 0.00 C ATOM 142 SG CYS A 10 1.504 -3.616 -2.585 1.00 0.00 S ATOM 0 H CYS A 10 0.256 -3.494 -6.107 1.00 0.00 H new ATOM 0 HA CYS A 10 2.933 -3.694 -4.860 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.183 -4.776 -4.244 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.573 -5.727 -3.760 1.00 0.00 H new ATOM 147 N ALA A 11 2.870 -6.440 -5.513 1.00 0.00 N ATOM 148 CA ALA A 11 3.272 -7.614 -6.281 1.00 0.00 C ATOM 149 C ALA A 11 2.071 -8.512 -6.556 1.00 0.00 C ATOM 150 O ALA A 11 1.030 -8.385 -5.912 1.00 0.00 O ATOM 151 CB ALA A 11 4.337 -8.400 -5.512 1.00 0.00 C ATOM 0 H ALA A 11 2.968 -6.538 -4.502 1.00 0.00 H new ATOM 0 HA ALA A 11 3.684 -7.280 -7.233 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.632 -9.275 -6.091 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.207 -7.765 -5.344 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.931 -8.720 -4.553 1.00 0.00 H new ATOM 157 N THR A 12 2.225 -9.422 -7.510 1.00 0.00 N ATOM 158 CA THR A 12 1.148 -10.340 -7.860 1.00 0.00 C ATOM 159 C THR A 12 0.743 -11.177 -6.652 1.00 0.00 C ATOM 160 O THR A 12 -0.441 -11.401 -6.408 1.00 0.00 O ATOM 161 CB THR A 12 1.593 -11.261 -9.000 1.00 0.00 C ATOM 162 OG1 THR A 12 1.579 -10.537 -10.223 1.00 0.00 O ATOM 163 CG2 THR A 12 0.640 -12.452 -9.097 1.00 0.00 C ATOM 0 H THR A 12 3.080 -9.544 -8.053 1.00 0.00 H new ATOM 0 HA THR A 12 0.288 -9.754 -8.184 1.00 0.00 H new ATOM 0 HB THR A 12 2.602 -11.623 -8.804 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.865 -11.124 -10.954 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.957 -13.107 -9.909 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.653 -13.005 -8.158 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.371 -12.094 -9.294 1.00 0.00 H new ATOM 171 N ARG A 13 1.736 -11.642 -5.902 1.00 0.00 N ATOM 172 CA ARG A 13 1.473 -12.458 -4.723 1.00 0.00 C ATOM 173 C ARG A 13 0.571 -11.708 -3.748 1.00 0.00 C ATOM 174 O ARG A 13 -0.203 -12.317 -3.010 1.00 0.00 O ATOM 175 CB ARG A 13 2.792 -12.814 -4.032 1.00 0.00 C ATOM 176 CG ARG A 13 3.663 -13.634 -4.985 1.00 0.00 C ATOM 177 CD ARG A 13 3.263 -15.108 -4.911 1.00 0.00 C ATOM 178 NE ARG A 13 3.746 -15.698 -3.668 1.00 0.00 N ATOM 179 CZ ARG A 13 3.860 -17.015 -3.533 1.00 0.00 C ATOM 180 NH1 ARG A 13 3.540 -17.803 -4.521 1.00 0.00 N ATOM 181 NH2 ARG A 13 4.297 -17.521 -2.410 1.00 0.00 N ATOM 0 H ARG A 13 2.724 -11.469 -6.088 1.00 0.00 H new ATOM 0 HA ARG A 13 0.970 -13.372 -5.038 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.316 -11.905 -3.735 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.596 -13.381 -3.122 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.548 -13.267 -6.005 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.714 -13.519 -4.722 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.179 -15.202 -4.969 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.676 -15.648 -5.763 1.00 0.00 H new ATOM 0 HE ARG A 13 4.000 -15.090 -2.890 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.202 -17.409 -5.399 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.628 -18.814 -4.416 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.550 -16.905 -1.638 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.385 -18.532 -2.306 1.00 0.00 H new ATOM 195 N GLU A 14 0.681 -10.383 -3.746 1.00 0.00 N ATOM 196 CA GLU A 14 -0.128 -9.560 -2.854 1.00 0.00 C ATOM 197 C GLU A 14 -1.567 -9.487 -3.353 1.00 0.00 C ATOM 198 O GLU A 14 -1.862 -9.880 -4.483 1.00 0.00 O ATOM 199 CB GLU A 14 0.458 -8.152 -2.768 1.00 0.00 C ATOM 200 CG GLU A 14 1.972 -8.214 -2.971 1.00 0.00 C ATOM 201 CD GLU A 14 2.658 -7.141 -2.137 1.00 0.00 C ATOM 202 OE1 GLU A 14 1.956 -6.385 -1.491 1.00 0.00 O ATOM 203 OE2 GLU A 14 3.877 -7.089 -2.157 1.00 0.00 O ATOM 0 H GLU A 14 1.317 -9.860 -4.347 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.122 -10.015 -1.864 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.005 -7.512 -3.525 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.229 -7.710 -1.798 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.344 -9.199 -2.688 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.211 -8.074 -4.025 1.00 0.00 H new ATOM 210 N SER A 15 -2.460 -8.986 -2.506 1.00 0.00 N ATOM 211 CA SER A 15 -3.867 -8.867 -2.870 1.00 0.00 C ATOM 212 C SER A 15 -4.413 -7.503 -2.481 1.00 0.00 C ATOM 213 O SER A 15 -4.238 -7.062 -1.351 1.00 0.00 O ATOM 214 CB SER A 15 -4.673 -9.954 -2.172 1.00 0.00 C ATOM 215 OG SER A 15 -4.164 -10.162 -0.866 1.00 0.00 O ATOM 0 H SER A 15 -2.236 -8.657 -1.567 1.00 0.00 H new ATOM 0 HA SER A 15 -3.953 -8.981 -3.951 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.723 -9.666 -2.122 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.624 -10.881 -2.744 1.00 0.00 H new ATOM 0 HG SER A 15 -3.211 -10.383 -0.918 1.00 0.00 H new ATOM 221 N LEU A 16 -5.087 -6.853 -3.421 1.00 0.00 N ATOM 222 CA LEU A 16 -5.660 -5.533 -3.165 1.00 0.00 C ATOM 223 C LEU A 16 -6.949 -5.651 -2.363 1.00 0.00 C ATOM 224 O LEU A 16 -7.852 -6.402 -2.730 1.00 0.00 O ATOM 225 CB LEU A 16 -5.939 -4.817 -4.489 1.00 0.00 C ATOM 226 CG LEU A 16 -5.185 -3.485 -4.524 1.00 0.00 C ATOM 227 CD1 LEU A 16 -5.702 -2.579 -3.404 1.00 0.00 C ATOM 228 CD2 LEU A 16 -3.690 -3.741 -4.321 1.00 0.00 C ATOM 0 H LEU A 16 -5.251 -7.213 -4.361 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.941 -4.954 -2.585 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.629 -5.444 -5.325 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.009 -4.643 -4.601 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.344 -3.001 -5.488 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.166 -1.630 -3.427 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.768 -2.398 -3.545 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.541 -3.063 -2.441 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.152 -2.793 -4.346 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.531 -4.223 -3.357 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.321 -4.389 -5.116 1.00 0.00 H new ATOM 240 N SER A 17 -7.027 -4.909 -1.264 1.00 0.00 N ATOM 241 CA SER A 17 -8.211 -4.941 -0.417 1.00 0.00 C ATOM 242 C SER A 17 -9.000 -3.643 -0.542 1.00 0.00 C ATOM 243 O SER A 17 -10.202 -3.607 -0.273 1.00 0.00 O ATOM 244 CB SER A 17 -7.799 -5.153 1.041 1.00 0.00 C ATOM 245 OG SER A 17 -7.174 -3.977 1.528 1.00 0.00 O ATOM 0 H SER A 17 -6.290 -4.283 -0.941 1.00 0.00 H new ATOM 0 HA SER A 17 -8.845 -5.766 -0.742 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.673 -5.391 1.647 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.117 -6.000 1.119 1.00 0.00 H new ATOM 0 HG SER A 17 -6.875 -3.429 0.773 1.00 0.00 H new ATOM 251 N GLY A 18 -8.315 -2.576 -0.938 1.00 0.00 N ATOM 252 CA GLY A 18 -8.962 -1.276 -1.081 1.00 0.00 C ATOM 253 C GLY A 18 -7.930 -0.179 -1.324 1.00 0.00 C ATOM 254 O GLY A 18 -6.729 -0.445 -1.388 1.00 0.00 O ATOM 0 H GLY A 18 -7.320 -2.584 -1.164 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.669 -1.306 -1.910 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.535 -1.049 -0.182 1.00 0.00 H new ATOM 258 N VAL A 19 -8.406 1.052 -1.469 1.00 0.00 N ATOM 259 CA VAL A 19 -7.514 2.182 -1.707 1.00 0.00 C ATOM 260 C VAL A 19 -7.203 2.895 -0.394 1.00 0.00 C ATOM 261 O VAL A 19 -8.096 3.431 0.263 1.00 0.00 O ATOM 262 CB VAL A 19 -8.166 3.167 -2.680 1.00 0.00 C ATOM 263 CG1 VAL A 19 -9.452 3.723 -2.063 1.00 0.00 C ATOM 264 CG2 VAL A 19 -7.199 4.318 -2.963 1.00 0.00 C ATOM 0 H VAL A 19 -9.396 1.293 -1.427 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.586 1.807 -2.139 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.404 2.652 -3.611 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.915 4.424 -2.757 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -10.142 2.904 -1.860 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.216 4.237 -1.131 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.662 5.020 -3.656 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.961 4.831 -2.031 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.283 3.924 -3.404 1.00 0.00 H new ATOM 274 N CYS A 20 -5.931 2.894 -0.015 1.00 0.00 N ATOM 275 CA CYS A 20 -5.507 3.538 1.224 1.00 0.00 C ATOM 276 C CYS A 20 -5.443 5.052 1.049 1.00 0.00 C ATOM 277 O CYS A 20 -5.612 5.566 -0.057 1.00 0.00 O ATOM 278 CB CYS A 20 -4.135 3.015 1.636 1.00 0.00 C ATOM 279 SG CYS A 20 -4.313 1.532 2.654 1.00 0.00 S ATOM 0 H CYS A 20 -5.177 2.457 -0.545 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.236 3.305 2.000 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.543 2.788 0.749 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.596 3.783 2.191 1.00 0.00 H new ATOM 284 N GLU A 21 -5.193 5.760 2.146 1.00 0.00 N ATOM 285 CA GLU A 21 -5.103 7.216 2.099 1.00 0.00 C ATOM 286 C GLU A 21 -3.998 7.704 3.032 1.00 0.00 C ATOM 287 O GLU A 21 -4.132 7.642 4.256 1.00 0.00 O ATOM 288 CB GLU A 21 -6.436 7.836 2.511 1.00 0.00 C ATOM 289 CG GLU A 21 -7.502 7.487 1.471 1.00 0.00 C ATOM 290 CD GLU A 21 -8.858 8.025 1.913 1.00 0.00 C ATOM 291 OE1 GLU A 21 -8.925 8.582 2.997 1.00 0.00 O ATOM 292 OE2 GLU A 21 -9.804 7.878 1.161 1.00 0.00 O ATOM 0 H GLU A 21 -5.050 5.354 3.071 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.868 7.520 1.079 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.734 7.466 3.492 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.336 8.918 2.596 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.231 7.911 0.504 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.555 6.406 1.341 1.00 0.00 H new ATOM 299 N ILE A 22 -2.900 8.176 2.448 1.00 0.00 N ATOM 300 CA ILE A 22 -1.771 8.652 3.239 1.00 0.00 C ATOM 301 C ILE A 22 -1.345 10.046 2.791 1.00 0.00 C ATOM 302 O ILE A 22 -1.239 10.320 1.595 1.00 0.00 O ATOM 303 CB ILE A 22 -0.594 7.686 3.090 1.00 0.00 C ATOM 304 CG1 ILE A 22 -0.993 6.308 3.628 1.00 0.00 C ATOM 305 CG2 ILE A 22 0.602 8.214 3.888 1.00 0.00 C ATOM 306 CD1 ILE A 22 0.000 5.258 3.129 1.00 0.00 C ATOM 0 H ILE A 22 -2.769 8.239 1.438 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.078 8.701 4.284 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.324 7.603 2.037 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.007 6.322 4.718 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.001 6.056 3.299 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.441 7.527 3.783 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.887 9.196 3.510 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.330 8.296 4.940 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.284 4.278 3.512 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.008 5.238 2.039 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.001 5.508 3.480 1.00 0.00 H new ATOM 318 N SER A 23 -1.100 10.925 3.757 1.00 0.00 N ATOM 319 CA SER A 23 -0.681 12.286 3.446 1.00 0.00 C ATOM 320 C SER A 23 -1.678 12.954 2.506 1.00 0.00 C ATOM 321 O SER A 23 -1.323 13.858 1.750 1.00 0.00 O ATOM 322 CB SER A 23 0.703 12.268 2.795 1.00 0.00 C ATOM 323 OG SER A 23 0.868 11.056 2.071 1.00 0.00 O ATOM 0 H SER A 23 -1.183 10.722 4.753 1.00 0.00 H new ATOM 0 HA SER A 23 -0.640 12.855 4.375 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.814 13.122 2.127 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.477 12.357 3.557 1.00 0.00 H new ATOM 0 HG SER A 23 0.180 10.994 1.376 1.00 0.00 H new ATOM 329 N GLY A 24 -2.925 12.502 2.557 1.00 0.00 N ATOM 330 CA GLY A 24 -3.968 13.063 1.704 1.00 0.00 C ATOM 331 C GLY A 24 -3.944 12.422 0.321 1.00 0.00 C ATOM 332 O GLY A 24 -4.879 12.583 -0.464 1.00 0.00 O ATOM 0 H GLY A 24 -3.238 11.754 3.175 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.943 12.906 2.165 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.828 14.140 1.612 1.00 0.00 H new ATOM 336 N ARG A 25 -2.876 11.684 0.033 1.00 0.00 N ATOM 337 CA ARG A 25 -2.742 11.013 -1.253 1.00 0.00 C ATOM 338 C ARG A 25 -3.315 9.603 -1.181 1.00 0.00 C ATOM 339 O ARG A 25 -3.258 8.951 -0.139 1.00 0.00 O ATOM 340 CB ARG A 25 -1.272 10.954 -1.665 1.00 0.00 C ATOM 341 CG ARG A 25 -1.143 10.195 -2.987 1.00 0.00 C ATOM 342 CD ARG A 25 0.335 10.049 -3.348 1.00 0.00 C ATOM 343 NE ARG A 25 0.932 11.359 -3.577 1.00 0.00 N ATOM 344 CZ ARG A 25 0.680 12.045 -4.687 1.00 0.00 C ATOM 345 NH1 ARG A 25 -0.114 11.546 -5.596 1.00 0.00 N ATOM 346 NH2 ARG A 25 1.225 13.217 -4.868 1.00 0.00 N ATOM 0 H ARG A 25 -2.094 11.537 0.671 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.299 11.581 -1.998 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.872 11.962 -1.772 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.686 10.459 -0.891 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.606 9.212 -2.901 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.671 10.728 -3.778 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.864 9.536 -2.544 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.439 9.433 -4.241 1.00 0.00 H new ATOM 0 HE ARG A 25 1.554 11.756 -2.873 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.540 10.630 -5.454 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.308 12.072 -6.448 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.844 13.607 -4.157 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.031 13.743 -5.720 1.00 0.00 H new ATOM 360 N LEU A 26 -3.875 9.140 -2.293 1.00 0.00 N ATOM 361 CA LEU A 26 -4.465 7.807 -2.337 1.00 0.00 C ATOM 362 C LEU A 26 -3.381 6.734 -2.381 1.00 0.00 C ATOM 363 O LEU A 26 -2.426 6.834 -3.146 1.00 0.00 O ATOM 364 CB LEU A 26 -5.361 7.677 -3.574 1.00 0.00 C ATOM 365 CG LEU A 26 -6.671 8.432 -3.341 1.00 0.00 C ATOM 366 CD1 LEU A 26 -7.387 8.643 -4.677 1.00 0.00 C ATOM 367 CD2 LEU A 26 -7.570 7.615 -2.407 1.00 0.00 C ATOM 0 H LEU A 26 -3.933 9.662 -3.168 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.059 7.666 -1.434 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.850 8.077 -4.449 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.567 6.626 -3.778 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.455 9.400 -2.888 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -8.320 9.181 -4.509 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.749 9.223 -5.344 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.603 7.676 -5.131 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.504 8.151 -2.240 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.784 6.648 -2.862 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.063 7.464 -1.454 1.00 0.00 H new ATOM 379 N TYR A 27 -3.546 5.705 -1.557 1.00 0.00 N ATOM 380 CA TYR A 27 -2.586 4.610 -1.505 1.00 0.00 C ATOM 381 C TYR A 27 -3.264 3.283 -1.828 1.00 0.00 C ATOM 382 O TYR A 27 -4.484 3.160 -1.724 1.00 0.00 O ATOM 383 CB TYR A 27 -1.941 4.538 -0.131 1.00 0.00 C ATOM 384 CG TYR A 27 -0.702 5.399 -0.101 1.00 0.00 C ATOM 385 CD1 TYR A 27 -0.798 6.772 -0.337 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.546 4.817 0.161 1.00 0.00 C ATOM 387 CE1 TYR A 27 0.354 7.566 -0.312 1.00 0.00 C ATOM 388 CE2 TYR A 27 1.697 5.614 0.185 1.00 0.00 C ATOM 389 CZ TYR A 27 1.600 6.988 -0.051 1.00 0.00 C ATOM 390 OH TYR A 27 2.735 7.775 -0.028 1.00 0.00 O ATOM 0 H TYR A 27 -4.334 5.607 -0.917 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.814 4.799 -2.251 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.646 4.873 0.630 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.683 3.506 0.106 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.760 7.220 -0.538 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.620 3.755 0.344 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.280 8.628 -0.495 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.659 5.167 0.386 1.00 0.00 H new ATOM 0 HH TYR A 27 3.464 7.311 -0.491 1.00 0.00 H new ATOM 400 N ARG A 28 -2.470 2.294 -2.221 1.00 0.00 N ATOM 401 CA ARG A 28 -3.014 0.981 -2.551 1.00 0.00 C ATOM 402 C ARG A 28 -2.801 0.015 -1.391 1.00 0.00 C ATOM 403 O ARG A 28 -1.700 -0.084 -0.844 1.00 0.00 O ATOM 404 CB ARG A 28 -2.322 0.433 -3.803 1.00 0.00 C ATOM 405 CG ARG A 28 -2.524 1.404 -4.966 1.00 0.00 C ATOM 406 CD ARG A 28 -3.936 1.240 -5.532 1.00 0.00 C ATOM 407 NE ARG A 28 -4.106 2.076 -6.713 1.00 0.00 N ATOM 408 CZ ARG A 28 -4.702 3.262 -6.637 1.00 0.00 C ATOM 409 NH1 ARG A 28 -5.149 3.697 -5.491 1.00 0.00 N ATOM 410 NH2 ARG A 28 -4.844 3.992 -7.710 1.00 0.00 N ATOM 0 H ARG A 28 -1.458 2.374 -2.319 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.083 1.082 -2.739 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.258 0.295 -3.612 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.730 -0.545 -4.058 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.374 2.429 -4.627 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.785 1.214 -5.744 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.114 0.196 -5.788 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.672 1.512 -4.776 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.762 1.745 -7.614 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.041 3.127 -4.652 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.606 4.607 -5.434 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.498 3.653 -8.607 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.301 4.902 -7.651 1.00 0.00 H new ATOM 424 N LEU A 29 -3.860 -0.695 -1.016 1.00 0.00 N ATOM 425 CA LEU A 29 -3.778 -1.650 0.082 1.00 0.00 C ATOM 426 C LEU A 29 -3.675 -3.074 -0.450 1.00 0.00 C ATOM 427 O LEU A 29 -4.675 -3.669 -0.847 1.00 0.00 O ATOM 428 CB LEU A 29 -5.017 -1.526 0.972 1.00 0.00 C ATOM 429 CG LEU A 29 -4.953 -2.572 2.088 1.00 0.00 C ATOM 430 CD1 LEU A 29 -3.647 -2.405 2.868 1.00 0.00 C ATOM 431 CD2 LEU A 29 -6.138 -2.374 3.038 1.00 0.00 C ATOM 0 H LEU A 29 -4.779 -0.628 -1.453 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.884 -1.428 0.665 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.071 -0.525 1.400 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.920 -1.668 0.378 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.994 -3.571 1.653 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.600 -3.149 3.663 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.801 -2.540 2.194 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.608 -1.406 3.303 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.095 -3.118 3.834 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.093 -1.375 3.472 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.070 -2.488 2.485 1.00 0.00 H new ATOM 443 N CYS A 30 -2.460 -3.618 -0.439 1.00 0.00 N ATOM 444 CA CYS A 30 -2.239 -4.977 -0.913 1.00 0.00 C ATOM 445 C CYS A 30 -1.948 -5.909 0.260 1.00 0.00 C ATOM 446 O CYS A 30 -1.326 -5.502 1.245 1.00 0.00 O ATOM 447 CB CYS A 30 -1.075 -5.013 -1.900 1.00 0.00 C ATOM 448 SG CYS A 30 0.425 -4.432 -1.087 1.00 0.00 S ATOM 0 H CYS A 30 -1.621 -3.141 -0.109 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.144 -5.315 -1.418 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.930 -6.028 -2.270 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.298 -4.387 -2.764 1.00 0.00 H new ATOM 453 N CYS A 31 -2.402 -7.164 0.157 1.00 0.00 N ATOM 454 CA CYS A 31 -2.183 -8.126 1.224 1.00 0.00 C ATOM 455 C CYS A 31 -1.400 -9.326 0.702 1.00 0.00 C ATOM 456 O CYS A 31 -1.714 -9.869 -0.357 1.00 0.00 O ATOM 457 CB CYS A 31 -3.528 -8.588 1.783 1.00 0.00 C ATOM 458 SG CYS A 31 -4.537 -7.155 2.207 1.00 0.00 S ATOM 0 H CYS A 31 -2.916 -7.526 -0.646 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.606 -7.650 2.017 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.046 -9.204 1.048 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.372 -9.208 2.666 1.00 0.00 H new ATOM 463 N ARG A 32 -0.379 -9.730 1.450 1.00 0.00 N ATOM 464 CA ARG A 32 0.447 -10.865 1.051 1.00 0.00 C ATOM 465 C ARG A 32 0.782 -11.737 2.254 1.00 0.00 C ATOM 466 O ARG A 32 1.510 -11.270 3.114 1.00 0.00 O ATOM 467 CB ARG A 32 1.737 -10.358 0.405 1.00 0.00 C ATOM 468 CG ARG A 32 2.526 -9.530 1.420 1.00 0.00 C ATOM 469 CD ARG A 32 3.394 -8.512 0.683 1.00 0.00 C ATOM 470 NE ARG A 32 4.252 -7.800 1.623 1.00 0.00 N ATOM 471 CZ ARG A 32 5.108 -6.871 1.208 1.00 0.00 C ATOM 472 NH1 ARG A 32 5.191 -6.581 -0.061 1.00 0.00 N ATOM 473 NH2 ARG A 32 5.865 -6.250 2.071 1.00 0.00 N ATOM 474 OXT ARG A 32 0.306 -12.860 2.299 1.00 0.00 O ATOM 0 H ARG A 32 -0.104 -9.293 2.330 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.110 -11.466 0.333 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.338 -11.199 0.060 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.504 -9.753 -0.471 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.843 -9.018 2.097 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.151 -10.182 2.030 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.005 -9.019 -0.064 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.761 -7.803 0.150 1.00 0.00 H new ATOM 0 HE ARG A 32 4.194 -8.019 2.618 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.599 -7.067 -0.735 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.848 -5.868 -0.379 1.00 0.00 H new ATOM 0 HH21 ARG A 32 5.800 -6.477 3.063 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.522 -5.537 1.753 1.00 0.00 H new TER 488 ARG A 32