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 -40:sc= 1.35! USER MOD Set 1.2: A 27 TYR OH : rot -138:sc= 2.11 USER MOD Single : A 1 ALA N :NH3+ -117:sc= 0.154 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot -81:sc= -1.08 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -61:sc= -0.45 USER MOD Single : A 17 SER OG : rot 74:sc= -7.55! USER MOD Single : A 23 SER OG : rot 53:sc= -0.112! USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.301 -13.434 5.285 1.00 0.00 N ATOM 2 CA ALA A 1 -1.540 -12.449 4.465 1.00 0.00 C ATOM 3 C ALA A 1 -1.295 -11.188 5.289 1.00 0.00 C ATOM 4 O ALA A 1 -1.779 -11.066 6.412 1.00 0.00 O ATOM 5 CB ALA A 1 -2.344 -12.107 3.210 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.723 -14.287 5.428 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.531 -13.013 6.208 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.180 -13.690 4.792 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.581 -12.875 4.170 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.790 -11.387 2.608 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.513 -13.013 2.628 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.303 -11.677 3.498 1.00 0.00 H new ATOM 13 N THR A 2 -0.540 -10.252 4.721 1.00 0.00 N ATOM 14 CA THR A 2 -0.240 -9.006 5.412 1.00 0.00 C ATOM 15 C THR A 2 -0.749 -7.817 4.610 1.00 0.00 C ATOM 16 O THR A 2 -0.212 -7.492 3.553 1.00 0.00 O ATOM 17 CB THR A 2 1.274 -8.877 5.614 1.00 0.00 C ATOM 18 OG1 THR A 2 1.736 -9.947 6.428 1.00 0.00 O ATOM 19 CG2 THR A 2 1.590 -7.545 6.292 1.00 0.00 C ATOM 0 H THR A 2 -0.128 -10.333 3.791 1.00 0.00 H new ATOM 0 HA THR A 2 -0.738 -9.017 6.381 1.00 0.00 H new ATOM 0 HB THR A 2 1.773 -8.915 4.646 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.704 -9.866 6.556 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.667 -7.456 6.435 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.238 -6.725 5.666 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.091 -7.502 7.260 1.00 0.00 H new ATOM 27 N CYS A 3 -1.790 -7.171 5.124 1.00 0.00 N ATOM 28 CA CYS A 3 -2.368 -6.017 4.449 1.00 0.00 C ATOM 29 C CYS A 3 -1.635 -4.738 4.845 1.00 0.00 C ATOM 30 O CYS A 3 -1.350 -4.512 6.022 1.00 0.00 O ATOM 31 CB CYS A 3 -3.849 -5.889 4.818 1.00 0.00 C ATOM 32 SG CYS A 3 -4.758 -7.316 4.184 1.00 0.00 S ATOM 0 H CYS A 3 -2.247 -7.425 6.000 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.268 -6.161 3.373 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.960 -5.826 5.900 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.260 -4.969 4.401 1.00 0.00 H new ATOM 37 N TYR A 4 -1.340 -3.901 3.855 1.00 0.00 N ATOM 38 CA TYR A 4 -0.651 -2.643 4.112 1.00 0.00 C ATOM 39 C TYR A 4 -0.759 -1.717 2.904 1.00 0.00 C ATOM 40 O TYR A 4 -0.899 -2.174 1.768 1.00 0.00 O ATOM 41 CB TYR A 4 0.820 -2.908 4.428 1.00 0.00 C ATOM 42 CG TYR A 4 1.494 -3.510 3.219 1.00 0.00 C ATOM 43 CD1 TYR A 4 2.050 -2.674 2.242 1.00 0.00 C ATOM 44 CD2 TYR A 4 1.562 -4.899 3.074 1.00 0.00 C ATOM 45 CE1 TYR A 4 2.676 -3.231 1.121 1.00 0.00 C ATOM 46 CE2 TYR A 4 2.187 -5.456 1.952 1.00 0.00 C ATOM 47 CZ TYR A 4 2.743 -4.622 0.975 1.00 0.00 C ATOM 48 OH TYR A 4 3.361 -5.171 -0.131 1.00 0.00 O ATOM 0 H TYR A 4 -1.566 -4.070 2.875 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.122 -2.160 4.968 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.316 -1.979 4.709 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.904 -3.584 5.279 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.996 -1.601 2.354 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.132 -5.542 3.828 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.108 -2.588 0.368 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.240 -6.529 1.840 1.00 0.00 H new ATOM 0 HH TYR A 4 2.742 -5.161 -0.890 1.00 0.00 H new ATOM 58 N CYS A 5 -0.690 -0.414 3.154 1.00 0.00 N ATOM 59 CA CYS A 5 -0.787 0.562 2.078 1.00 0.00 C ATOM 60 C CYS A 5 0.593 0.897 1.524 1.00 0.00 C ATOM 61 O CYS A 5 1.577 0.931 2.262 1.00 0.00 O ATOM 62 CB CYS A 5 -1.447 1.840 2.599 1.00 0.00 C ATOM 63 SG CYS A 5 -2.735 1.428 3.802 1.00 0.00 S ATOM 0 H CYS A 5 -0.568 -0.013 4.084 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.390 0.132 1.278 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.698 2.483 3.062 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.879 2.400 1.769 1.00 0.00 H new ATOM 68 N ARG A 6 0.657 1.153 0.221 1.00 0.00 N ATOM 69 CA ARG A 6 1.920 1.496 -0.417 1.00 0.00 C ATOM 70 C ARG A 6 1.700 2.541 -1.510 1.00 0.00 C ATOM 71 O ARG A 6 0.610 2.636 -2.080 1.00 0.00 O ATOM 72 CB ARG A 6 2.560 0.245 -1.026 1.00 0.00 C ATOM 73 CG ARG A 6 1.686 -0.281 -2.166 1.00 0.00 C ATOM 74 CD ARG A 6 2.573 -0.959 -3.210 1.00 0.00 C ATOM 75 NE ARG A 6 3.424 -1.960 -2.578 1.00 0.00 N ATOM 76 CZ ARG A 6 4.449 -2.499 -3.229 1.00 0.00 C ATOM 77 NH1 ARG A 6 4.705 -2.137 -4.456 1.00 0.00 N ATOM 78 NH2 ARG A 6 5.197 -3.393 -2.643 1.00 0.00 N ATOM 0 H ARG A 6 -0.145 1.129 -0.408 1.00 0.00 H new ATOM 0 HA ARG A 6 2.586 1.910 0.340 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.557 0.480 -1.398 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.678 -0.523 -0.262 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.952 -0.989 -1.780 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.130 0.538 -2.621 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.953 -1.429 -3.974 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.189 -0.214 -3.713 1.00 0.00 H new ATOM 0 HE ARG A 6 3.229 -2.251 -1.620 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.118 -1.440 -4.915 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.492 -2.551 -4.956 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.995 -3.678 -1.685 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.984 -3.807 -3.143 1.00 0.00 H new ATOM 92 N THR A 7 2.742 3.309 -1.809 1.00 0.00 N ATOM 93 CA THR A 7 2.650 4.333 -2.842 1.00 0.00 C ATOM 94 C THR A 7 2.814 3.711 -4.226 1.00 0.00 C ATOM 95 O THR A 7 3.865 3.839 -4.856 1.00 0.00 O ATOM 96 CB THR A 7 3.736 5.390 -2.626 1.00 0.00 C ATOM 97 OG1 THR A 7 3.789 5.734 -1.248 1.00 0.00 O ATOM 98 CG2 THR A 7 3.412 6.634 -3.452 1.00 0.00 C ATOM 0 H THR A 7 3.653 3.243 -1.355 1.00 0.00 H new ATOM 0 HA THR A 7 1.668 4.801 -2.778 1.00 0.00 H new ATOM 0 HB THR A 7 4.701 4.991 -2.940 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.879 5.782 -0.887 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.186 7.385 -3.297 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.370 6.369 -4.508 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.448 7.037 -3.141 1.00 0.00 H new ATOM 106 N GLY A 8 1.770 3.035 -4.694 1.00 0.00 N ATOM 107 CA GLY A 8 1.810 2.396 -6.004 1.00 0.00 C ATOM 108 C GLY A 8 1.309 0.956 -5.922 1.00 0.00 C ATOM 109 O GLY A 8 0.998 0.461 -4.838 1.00 0.00 O ATOM 0 H GLY A 8 0.891 2.916 -4.190 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.197 2.959 -6.707 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.830 2.409 -6.389 1.00 0.00 H new ATOM 113 N ARG A 9 1.236 0.290 -7.070 1.00 0.00 N ATOM 114 CA ARG A 9 0.777 -1.093 -7.117 1.00 0.00 C ATOM 115 C ARG A 9 1.720 -1.993 -6.325 1.00 0.00 C ATOM 116 O ARG A 9 2.879 -1.644 -6.096 1.00 0.00 O ATOM 117 CB ARG A 9 0.701 -1.568 -8.566 1.00 0.00 C ATOM 118 CG ARG A 9 0.100 -2.972 -8.607 1.00 0.00 C ATOM 119 CD ARG A 9 -0.205 -3.355 -10.053 1.00 0.00 C ATOM 120 NE ARG A 9 1.030 -3.498 -10.814 1.00 0.00 N ATOM 121 CZ ARG A 9 1.011 -3.784 -12.112 1.00 0.00 C ATOM 122 NH1 ARG A 9 -0.129 -3.944 -12.729 1.00 0.00 N ATOM 123 NH2 ARG A 9 2.132 -3.908 -12.770 1.00 0.00 N ATOM 0 H ARG A 9 1.488 0.684 -7.977 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.216 -1.146 -6.670 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.091 -0.882 -9.154 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.696 -1.573 -9.012 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.794 -3.689 -8.169 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.812 -3.006 -8.011 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.765 -4.290 -10.078 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.836 -2.594 -10.512 1.00 0.00 H new ATOM 0 HE ARG A 9 1.926 -3.376 -10.342 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.005 -3.849 -12.215 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.143 -4.163 -13.725 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.023 -3.785 -12.288 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.117 -4.127 -13.766 1.00 0.00 H new ATOM 137 N CYS A 10 1.214 -3.144 -5.902 1.00 0.00 N ATOM 138 CA CYS A 10 2.017 -4.082 -5.125 1.00 0.00 C ATOM 139 C CYS A 10 2.449 -5.261 -5.990 1.00 0.00 C ATOM 140 O CYS A 10 2.356 -5.210 -7.216 1.00 0.00 O ATOM 141 CB CYS A 10 1.213 -4.592 -3.929 1.00 0.00 C ATOM 142 SG CYS A 10 1.316 -3.401 -2.571 1.00 0.00 S ATOM 0 H CYS A 10 0.258 -3.450 -6.082 1.00 0.00 H new ATOM 0 HA CYS A 10 2.906 -3.562 -4.769 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.172 -4.742 -4.216 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.597 -5.560 -3.606 1.00 0.00 H new ATOM 147 N ALA A 11 2.934 -6.315 -5.344 1.00 0.00 N ATOM 148 CA ALA A 11 3.390 -7.498 -6.066 1.00 0.00 C ATOM 149 C ALA A 11 2.215 -8.402 -6.414 1.00 0.00 C ATOM 150 O ALA A 11 1.133 -8.276 -5.845 1.00 0.00 O ATOM 151 CB ALA A 11 4.402 -8.270 -5.216 1.00 0.00 C ATOM 0 H ALA A 11 3.022 -6.376 -4.330 1.00 0.00 H new ATOM 0 HA ALA A 11 3.866 -7.175 -6.991 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.738 -9.152 -5.762 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.257 -7.630 -4.998 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.932 -8.578 -4.282 1.00 0.00 H new ATOM 157 N THR A 12 2.439 -9.318 -7.350 1.00 0.00 N ATOM 158 CA THR A 12 1.391 -10.241 -7.768 1.00 0.00 C ATOM 159 C THR A 12 0.922 -11.085 -6.588 1.00 0.00 C ATOM 160 O THR A 12 -0.276 -11.304 -6.407 1.00 0.00 O ATOM 161 CB THR A 12 1.911 -11.156 -8.879 1.00 0.00 C ATOM 162 OG1 THR A 12 2.242 -10.374 -10.019 1.00 0.00 O ATOM 163 CG2 THR A 12 0.832 -12.174 -9.251 1.00 0.00 C ATOM 0 H THR A 12 3.330 -9.441 -7.831 1.00 0.00 H new ATOM 0 HA THR A 12 0.549 -9.660 -8.143 1.00 0.00 H new ATOM 0 HB THR A 12 2.799 -11.683 -8.530 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.577 -10.959 -10.731 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.203 -12.825 -10.042 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.580 -12.773 -8.376 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.058 -11.650 -9.600 1.00 0.00 H new ATOM 171 N ARG A 13 1.871 -11.557 -5.789 1.00 0.00 N ATOM 172 CA ARG A 13 1.544 -12.378 -4.628 1.00 0.00 C ATOM 173 C ARG A 13 0.614 -11.620 -3.687 1.00 0.00 C ATOM 174 O ARG A 13 -0.196 -12.222 -2.981 1.00 0.00 O ATOM 175 CB ARG A 13 2.825 -12.764 -3.887 1.00 0.00 C ATOM 176 CG ARG A 13 3.670 -13.688 -4.767 1.00 0.00 C ATOM 177 CD ARG A 13 3.130 -15.117 -4.677 1.00 0.00 C ATOM 178 NE ARG A 13 3.974 -16.023 -5.447 1.00 0.00 N ATOM 179 CZ ARG A 13 3.648 -16.382 -6.685 1.00 0.00 C ATOM 180 NH1 ARG A 13 2.556 -15.922 -7.232 1.00 0.00 N ATOM 181 NH2 ARG A 13 4.421 -17.195 -7.352 1.00 0.00 N ATOM 0 H ARG A 13 2.868 -11.387 -5.922 1.00 0.00 H new ATOM 0 HA ARG A 13 1.039 -13.281 -4.970 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.393 -11.869 -3.632 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.578 -13.263 -2.950 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.646 -13.344 -5.801 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.711 -13.661 -4.446 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.097 -15.436 -3.635 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.108 -15.152 -5.054 1.00 0.00 H new ATOM 0 HE ARG A 13 4.830 -16.388 -5.028 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.952 -15.287 -6.710 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.306 -16.198 -8.182 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.274 -17.554 -6.923 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.172 -17.471 -8.302 1.00 0.00 H new ATOM 195 N GLU A 14 0.736 -10.297 -3.679 1.00 0.00 N ATOM 196 CA GLU A 14 -0.101 -9.467 -2.821 1.00 0.00 C ATOM 197 C GLU A 14 -1.517 -9.375 -3.382 1.00 0.00 C ATOM 198 O GLU A 14 -1.752 -9.685 -4.550 1.00 0.00 O ATOM 199 CB GLU A 14 0.497 -8.065 -2.705 1.00 0.00 C ATOM 200 CG GLU A 14 2.016 -8.144 -2.839 1.00 0.00 C ATOM 201 CD GLU A 14 2.672 -7.051 -2.005 1.00 0.00 C ATOM 202 OE1 GLU A 14 1.947 -6.256 -1.434 1.00 0.00 O ATOM 203 OE2 GLU A 14 3.891 -7.025 -1.950 1.00 0.00 O ATOM 0 H GLU A 14 1.402 -9.779 -4.253 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.143 -9.925 -1.833 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.086 -7.418 -3.480 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.229 -7.622 -1.746 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.367 -9.122 -2.512 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.303 -8.036 -3.885 1.00 0.00 H new ATOM 210 N SER A 15 -2.456 -8.949 -2.543 1.00 0.00 N ATOM 211 CA SER A 15 -3.847 -8.820 -2.968 1.00 0.00 C ATOM 212 C SER A 15 -4.410 -7.469 -2.564 1.00 0.00 C ATOM 213 O SER A 15 -4.234 -7.033 -1.432 1.00 0.00 O ATOM 214 CB SER A 15 -4.684 -9.924 -2.338 1.00 0.00 C ATOM 215 OG SER A 15 -4.302 -10.101 -0.983 1.00 0.00 O ATOM 0 H SER A 15 -2.282 -8.689 -1.572 1.00 0.00 H new ATOM 0 HA SER A 15 -3.883 -8.905 -4.054 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.742 -9.670 -2.397 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.549 -10.855 -2.888 1.00 0.00 H new ATOM 0 HG SER A 15 -3.360 -10.370 -0.941 1.00 0.00 H new ATOM 221 N LEU A 16 -5.102 -6.822 -3.492 1.00 0.00 N ATOM 222 CA LEU A 16 -5.689 -5.511 -3.221 1.00 0.00 C ATOM 223 C LEU A 16 -6.960 -5.656 -2.392 1.00 0.00 C ATOM 224 O LEU A 16 -7.889 -6.362 -2.781 1.00 0.00 O ATOM 225 CB LEU A 16 -6.013 -4.799 -4.537 1.00 0.00 C ATOM 226 CG LEU A 16 -5.387 -3.402 -4.531 1.00 0.00 C ATOM 227 CD1 LEU A 16 -5.942 -2.598 -3.352 1.00 0.00 C ATOM 228 CD2 LEU A 16 -3.867 -3.526 -4.392 1.00 0.00 C ATOM 0 H LEU A 16 -5.271 -7.178 -4.433 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.966 -4.920 -2.659 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.631 -5.377 -5.379 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.093 -4.724 -4.666 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.628 -2.892 -5.464 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.496 -1.603 -3.348 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.024 -2.510 -3.449 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.701 -3.107 -2.419 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.420 -2.532 -4.388 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.627 -4.036 -3.459 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.470 -4.099 -5.230 1.00 0.00 H new ATOM 240 N SER A 17 -6.992 -4.985 -1.246 1.00 0.00 N ATOM 241 CA SER A 17 -8.153 -5.052 -0.368 1.00 0.00 C ATOM 242 C SER A 17 -8.985 -3.778 -0.474 1.00 0.00 C ATOM 243 O SER A 17 -10.197 -3.797 -0.257 1.00 0.00 O ATOM 244 CB SER A 17 -7.697 -5.243 1.081 1.00 0.00 C ATOM 245 OG SER A 17 -7.216 -4.008 1.592 1.00 0.00 O ATOM 0 H SER A 17 -6.234 -4.393 -0.906 1.00 0.00 H new ATOM 0 HA SER A 17 -8.767 -5.898 -0.675 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.526 -5.603 1.690 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.914 -5.999 1.130 1.00 0.00 H new ATOM 0 HG SER A 17 -7.972 -3.410 1.768 1.00 0.00 H new ATOM 251 N GLY A 18 -8.325 -2.672 -0.798 1.00 0.00 N ATOM 252 CA GLY A 18 -9.012 -1.391 -0.914 1.00 0.00 C ATOM 253 C GLY A 18 -8.022 -0.265 -1.188 1.00 0.00 C ATOM 254 O GLY A 18 -6.818 -0.495 -1.295 1.00 0.00 O ATOM 0 H GLY A 18 -7.323 -2.636 -0.984 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.746 -1.439 -1.719 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.560 -1.183 0.005 1.00 0.00 H new ATOM 258 N VAL A 19 -8.537 0.954 -1.308 1.00 0.00 N ATOM 259 CA VAL A 19 -7.686 2.108 -1.572 1.00 0.00 C ATOM 260 C VAL A 19 -7.350 2.831 -0.269 1.00 0.00 C ATOM 261 O VAL A 19 -8.236 3.332 0.421 1.00 0.00 O ATOM 262 CB VAL A 19 -8.398 3.075 -2.520 1.00 0.00 C ATOM 263 CG1 VAL A 19 -9.843 3.276 -2.057 1.00 0.00 C ATOM 264 CG2 VAL A 19 -7.671 4.422 -2.515 1.00 0.00 C ATOM 0 H VAL A 19 -9.531 1.167 -1.227 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.763 1.758 -2.034 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.394 2.662 -3.529 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -10.349 3.965 -2.733 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -10.363 2.318 -2.060 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.848 3.689 -1.048 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -8.178 5.111 -3.190 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -7.675 4.834 -1.506 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.642 4.281 -2.845 1.00 0.00 H new ATOM 274 N CYS A 20 -6.064 2.877 0.058 1.00 0.00 N ATOM 275 CA CYS A 20 -5.617 3.538 1.281 1.00 0.00 C ATOM 276 C CYS A 20 -5.529 5.046 1.070 1.00 0.00 C ATOM 277 O CYS A 20 -5.889 5.557 0.009 1.00 0.00 O ATOM 278 CB CYS A 20 -4.248 2.998 1.688 1.00 0.00 C ATOM 279 SG CYS A 20 -4.458 1.543 2.747 1.00 0.00 S ATOM 0 H CYS A 20 -5.316 2.468 -0.502 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.339 3.335 2.072 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.672 2.735 0.801 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.685 3.767 2.217 1.00 0.00 H new ATOM 284 N GLU A 21 -5.047 5.753 2.086 1.00 0.00 N ATOM 285 CA GLU A 21 -4.913 7.204 2.002 1.00 0.00 C ATOM 286 C GLU A 21 -3.797 7.690 2.919 1.00 0.00 C ATOM 287 O GLU A 21 -3.895 7.588 4.142 1.00 0.00 O ATOM 288 CB GLU A 21 -6.231 7.873 2.392 1.00 0.00 C ATOM 289 CG GLU A 21 -6.760 7.247 3.683 1.00 0.00 C ATOM 290 CD GLU A 21 -8.107 7.861 4.046 1.00 0.00 C ATOM 291 OE1 GLU A 21 -9.051 7.650 3.302 1.00 0.00 O ATOM 292 OE2 GLU A 21 -8.175 8.533 5.061 1.00 0.00 O ATOM 0 H GLU A 21 -4.744 5.349 2.972 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.664 7.471 0.975 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.080 8.944 2.530 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.962 7.754 1.592 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.864 6.169 3.558 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.048 7.407 4.493 1.00 0.00 H new ATOM 299 N ILE A 22 -2.733 8.220 2.320 1.00 0.00 N ATOM 300 CA ILE A 22 -1.603 8.711 3.098 1.00 0.00 C ATOM 301 C ILE A 22 -1.201 10.108 2.638 1.00 0.00 C ATOM 302 O ILE A 22 -1.195 10.400 1.444 1.00 0.00 O ATOM 303 CB ILE A 22 -0.411 7.761 2.942 1.00 0.00 C ATOM 304 CG1 ILE A 22 -0.913 6.315 2.914 1.00 0.00 C ATOM 305 CG2 ILE A 22 0.548 7.942 4.124 1.00 0.00 C ATOM 306 CD1 ILE A 22 -1.571 5.970 4.249 1.00 0.00 C ATOM 0 H ILE A 22 -2.631 8.319 1.310 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.900 8.757 4.146 1.00 0.00 H new ATOM 0 HB ILE A 22 0.111 7.986 2.012 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.627 6.184 2.101 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.083 5.636 2.721 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.395 7.266 4.012 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.906 8.971 4.148 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.026 7.718 5.054 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.927 4.940 4.224 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.844 6.083 5.053 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.413 6.640 4.424 1.00 0.00 H new ATOM 318 N SER A 23 -0.866 10.967 3.595 1.00 0.00 N ATOM 319 CA SER A 23 -0.459 12.330 3.275 1.00 0.00 C ATOM 320 C SER A 23 -1.494 13.004 2.380 1.00 0.00 C ATOM 321 O SER A 23 -1.184 13.950 1.658 1.00 0.00 O ATOM 322 CB SER A 23 0.896 12.317 2.566 1.00 0.00 C ATOM 323 OG SER A 23 0.997 11.145 1.767 1.00 0.00 O ATOM 0 H SER A 23 -0.868 10.746 4.591 1.00 0.00 H new ATOM 0 HA SER A 23 -0.379 12.892 4.206 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.002 13.206 1.944 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.703 12.342 3.298 1.00 0.00 H new ATOM 0 HG SER A 23 0.214 11.080 1.181 1.00 0.00 H new ATOM 329 N GLY A 24 -2.725 12.506 2.430 1.00 0.00 N ATOM 330 CA GLY A 24 -3.800 13.066 1.619 1.00 0.00 C ATOM 331 C GLY A 24 -3.886 12.358 0.271 1.00 0.00 C ATOM 332 O GLY A 24 -4.941 12.337 -0.364 1.00 0.00 O ATOM 0 H GLY A 24 -3.002 11.721 3.019 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.749 12.969 2.147 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.628 14.131 1.465 1.00 0.00 H new ATOM 336 N ARG A 25 -2.772 11.773 -0.156 1.00 0.00 N ATOM 337 CA ARG A 25 -2.733 11.058 -1.426 1.00 0.00 C ATOM 338 C ARG A 25 -3.307 9.657 -1.273 1.00 0.00 C ATOM 339 O ARG A 25 -3.087 8.995 -0.262 1.00 0.00 O ATOM 340 CB ARG A 25 -1.294 10.976 -1.938 1.00 0.00 C ATOM 341 CG ARG A 25 -1.238 10.062 -3.164 1.00 0.00 C ATOM 342 CD ARG A 25 0.163 10.108 -3.773 1.00 0.00 C ATOM 343 NE ARG A 25 1.136 9.523 -2.858 1.00 0.00 N ATOM 344 CZ ARG A 25 2.377 9.993 -2.782 1.00 0.00 C ATOM 345 NH1 ARG A 25 2.742 10.997 -3.532 1.00 0.00 N ATOM 346 NH2 ARG A 25 3.230 9.452 -1.956 1.00 0.00 N ATOM 0 H ARG A 25 -1.889 11.780 0.355 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.340 11.605 -2.147 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.932 11.971 -2.197 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.640 10.592 -1.155 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.489 9.040 -2.880 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.976 10.379 -3.901 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.173 9.566 -4.719 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.437 11.140 -3.993 1.00 0.00 H new ATOM 0 HE ARG A 25 0.860 8.740 -2.266 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.075 11.421 -4.177 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.694 11.358 -3.473 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.944 8.668 -1.369 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.182 9.813 -1.898 1.00 0.00 H new ATOM 360 N LEU A 26 -4.047 9.211 -2.282 1.00 0.00 N ATOM 361 CA LEU A 26 -4.647 7.884 -2.247 1.00 0.00 C ATOM 362 C LEU A 26 -3.571 6.804 -2.321 1.00 0.00 C ATOM 363 O LEU A 26 -2.663 6.869 -3.149 1.00 0.00 O ATOM 364 CB LEU A 26 -5.626 7.725 -3.415 1.00 0.00 C ATOM 365 CG LEU A 26 -4.881 7.181 -4.637 1.00 0.00 C ATOM 366 CD1 LEU A 26 -4.679 5.671 -4.489 1.00 0.00 C ATOM 367 CD2 LEU A 26 -5.696 7.467 -5.898 1.00 0.00 C ATOM 0 H LEU A 26 -4.244 9.745 -3.128 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.186 7.772 -1.306 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.433 7.047 -3.137 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -6.084 8.685 -3.653 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.909 7.667 -4.713 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.149 5.288 -5.361 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.095 5.468 -3.591 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.649 5.180 -4.410 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.167 7.080 -6.769 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.669 6.982 -5.820 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.834 8.543 -6.006 1.00 0.00 H new ATOM 379 N TYR A 27 -3.687 5.803 -1.460 1.00 0.00 N ATOM 380 CA TYR A 27 -2.730 4.701 -1.438 1.00 0.00 C ATOM 381 C TYR A 27 -3.421 3.380 -1.753 1.00 0.00 C ATOM 382 O TYR A 27 -4.638 3.260 -1.621 1.00 0.00 O ATOM 383 CB TYR A 27 -2.052 4.617 -0.078 1.00 0.00 C ATOM 384 CG TYR A 27 -0.805 5.466 -0.079 1.00 0.00 C ATOM 385 CD1 TYR A 27 -0.877 6.821 -0.411 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.430 4.892 0.253 1.00 0.00 C ATOM 387 CE1 TYR A 27 0.282 7.605 -0.413 1.00 0.00 C ATOM 388 CE2 TYR A 27 1.590 5.675 0.251 1.00 0.00 C ATOM 389 CZ TYR A 27 1.515 7.032 -0.081 1.00 0.00 C ATOM 390 OH TYR A 27 2.658 7.806 -0.084 1.00 0.00 O ATOM 0 H TYR A 27 -4.432 5.729 -0.768 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.976 4.891 -2.202 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.734 4.957 0.701 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.799 3.582 0.150 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.828 7.264 -0.666 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.486 3.845 0.511 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.225 8.652 -0.671 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.542 5.232 0.505 1.00 0.00 H new ATOM 0 HH TYR A 27 3.392 7.303 -0.494 1.00 0.00 H new ATOM 400 N ARG A 28 -2.640 2.392 -2.178 1.00 0.00 N ATOM 401 CA ARG A 28 -3.199 1.084 -2.508 1.00 0.00 C ATOM 402 C ARG A 28 -2.916 0.091 -1.384 1.00 0.00 C ATOM 403 O ARG A 28 -1.788 -0.011 -0.901 1.00 0.00 O ATOM 404 CB ARG A 28 -2.581 0.570 -3.810 1.00 0.00 C ATOM 405 CG ARG A 28 -2.812 1.598 -4.920 1.00 0.00 C ATOM 406 CD ARG A 28 -1.558 1.697 -5.790 1.00 0.00 C ATOM 407 NE ARG A 28 -1.774 2.638 -6.882 1.00 0.00 N ATOM 408 CZ ARG A 28 -2.266 2.235 -8.048 1.00 0.00 C ATOM 409 NH1 ARG A 28 -2.565 0.977 -8.230 1.00 0.00 N ATOM 410 NH2 ARG A 28 -2.450 3.095 -9.012 1.00 0.00 N ATOM 0 H ARG A 28 -1.630 2.469 -2.301 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.277 1.185 -2.632 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.513 0.397 -3.676 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.027 -0.386 -4.085 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.668 1.306 -5.528 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.045 2.571 -4.487 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.711 2.020 -5.184 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.307 0.715 -6.191 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.543 3.623 -6.748 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.421 0.304 -7.477 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.943 0.667 -9.125 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.216 4.078 -8.870 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.828 2.785 -9.907 1.00 0.00 H new ATOM 424 N LEU A 29 -3.949 -0.635 -0.969 1.00 0.00 N ATOM 425 CA LEU A 29 -3.800 -1.613 0.101 1.00 0.00 C ATOM 426 C LEU A 29 -3.699 -3.023 -0.465 1.00 0.00 C ATOM 427 O LEU A 29 -4.686 -3.580 -0.943 1.00 0.00 O ATOM 428 CB LEU A 29 -4.997 -1.530 1.053 1.00 0.00 C ATOM 429 CG LEU A 29 -4.882 -2.620 2.121 1.00 0.00 C ATOM 430 CD1 LEU A 29 -3.536 -2.491 2.836 1.00 0.00 C ATOM 431 CD2 LEU A 29 -6.013 -2.453 3.139 1.00 0.00 C ATOM 0 H LEU A 29 -4.891 -0.565 -1.354 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.883 -1.388 0.645 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.032 -0.548 1.524 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.926 -1.650 0.496 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.953 -3.601 1.650 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.453 -3.267 3.597 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.728 -2.603 2.113 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.467 -1.511 3.308 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.934 -3.228 3.901 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.937 -1.473 3.609 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -6.974 -2.539 2.632 1.00 0.00 H new ATOM 443 N CYS A 30 -2.501 -3.598 -0.393 1.00 0.00 N ATOM 444 CA CYS A 30 -2.286 -4.948 -0.894 1.00 0.00 C ATOM 445 C CYS A 30 -2.013 -5.909 0.262 1.00 0.00 C ATOM 446 O CYS A 30 -1.414 -5.521 1.268 1.00 0.00 O ATOM 447 CB CYS A 30 -1.112 -4.969 -1.866 1.00 0.00 C ATOM 448 SG CYS A 30 0.361 -4.325 -1.057 1.00 0.00 S ATOM 0 H CYS A 30 -1.673 -3.153 0.004 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.188 -5.268 -1.415 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.932 -5.987 -2.212 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.346 -4.370 -2.746 1.00 0.00 H new ATOM 453 N CYS A 31 -2.456 -7.164 0.118 1.00 0.00 N ATOM 454 CA CYS A 31 -2.252 -8.151 1.164 1.00 0.00 C ATOM 455 C CYS A 31 -1.498 -9.355 0.616 1.00 0.00 C ATOM 456 O CYS A 31 -1.819 -9.863 -0.458 1.00 0.00 O ATOM 457 CB CYS A 31 -3.603 -8.597 1.718 1.00 0.00 C ATOM 458 SG CYS A 31 -4.580 -7.153 2.183 1.00 0.00 S ATOM 0 H CYS A 31 -2.951 -7.509 -0.705 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.662 -7.702 1.963 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.137 -9.183 0.970 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.456 -9.242 2.584 1.00 0.00 H new ATOM 463 N ARG A 32 -0.493 -9.804 1.361 1.00 0.00 N ATOM 464 CA ARG A 32 0.307 -10.950 0.936 1.00 0.00 C ATOM 465 C ARG A 32 0.531 -11.911 2.098 1.00 0.00 C ATOM 466 O ARG A 32 0.972 -11.454 3.140 1.00 0.00 O ATOM 467 CB ARG A 32 1.653 -10.469 0.396 1.00 0.00 C ATOM 468 CG ARG A 32 2.419 -9.751 1.508 1.00 0.00 C ATOM 469 CD ARG A 32 3.332 -8.696 0.889 1.00 0.00 C ATOM 470 NE ARG A 32 4.411 -9.325 0.139 1.00 0.00 N ATOM 471 CZ ARG A 32 5.447 -9.881 0.761 1.00 0.00 C ATOM 472 NH1 ARG A 32 5.512 -9.863 2.064 1.00 0.00 N ATOM 473 NH2 ARG A 32 6.400 -10.442 0.068 1.00 0.00 N ATOM 474 OXT ARG A 32 0.259 -13.089 1.932 1.00 0.00 O ATOM 0 H ARG A 32 -0.214 -9.397 2.254 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.233 -11.477 0.149 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.233 -11.315 0.028 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.499 -9.796 -0.448 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.721 -9.283 2.203 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.008 -10.467 2.081 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.753 -8.049 0.230 1.00 0.00 H new ATOM 0 HD3 ARG A 32 3.748 -8.063 1.673 1.00 0.00 H new ATOM 0 HE ARG A 32 4.371 -9.339 -0.880 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.768 -9.423 2.606 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.306 -10.289 2.541 1.00 0.00 H new ATOM 0 HH21 ARG A 32 6.350 -10.454 -0.951 1.00 0.00 H new ATOM 0 HH22 ARG A 32 7.194 -10.868 0.545 1.00 0.00 H new TER 488 ARG A 32