USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 206 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 Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.478 K(o=-0.48,f=-2!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N CYS A 4 -6.687 3.749 -2.814 1.00 0.00 N ATOM 49 CA CYS A 4 -5.400 3.128 -2.523 1.00 0.00 C ATOM 50 C CYS A 4 -5.011 2.144 -3.621 1.00 0.00 C ATOM 51 O CYS A 4 -5.846 1.737 -4.430 1.00 0.00 O ATOM 52 CB CYS A 4 -5.444 2.401 -1.178 1.00 0.00 C ATOM 53 SG CYS A 4 -6.113 3.389 0.194 1.00 0.00 S ATOM 0 HA CYS A 4 -4.652 3.920 -2.477 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.047 1.499 -1.287 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.435 2.081 -0.920 1.00 0.00 H new ATOM 58 N TYR A 5 -3.738 1.766 -3.641 1.00 0.00 N ATOM 59 CA TYR A 5 -3.230 0.824 -4.632 1.00 0.00 C ATOM 60 C TYR A 5 -2.328 -0.208 -3.970 1.00 0.00 C ATOM 61 O TYR A 5 -1.394 0.146 -3.249 1.00 0.00 O ATOM 62 CB TYR A 5 -2.449 1.559 -5.724 1.00 0.00 C ATOM 63 CG TYR A 5 -3.187 2.738 -6.315 1.00 0.00 C ATOM 64 CD1 TYR A 5 -4.256 2.549 -7.182 1.00 0.00 C ATOM 65 CD2 TYR A 5 -2.813 4.039 -6.006 1.00 0.00 C ATOM 66 CE1 TYR A 5 -4.931 3.625 -7.724 1.00 0.00 C ATOM 67 CE2 TYR A 5 -3.484 5.120 -6.544 1.00 0.00 C ATOM 68 CZ TYR A 5 -4.542 4.908 -7.403 1.00 0.00 C ATOM 69 OH TYR A 5 -5.212 5.984 -7.940 1.00 0.00 O ATOM 0 H TYR A 5 -3.036 2.099 -2.980 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.083 0.318 -5.085 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.502 1.906 -5.309 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.209 0.856 -6.522 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.564 1.545 -7.436 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.984 4.208 -5.334 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -5.760 3.462 -8.397 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.182 6.126 -6.293 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.812 6.816 -7.611 1.00 0.00 H new ATOM 79 N CYS A 6 -2.607 -1.483 -4.212 1.00 0.00 N ATOM 80 CA CYS A 6 -1.805 -2.551 -3.634 1.00 0.00 C ATOM 81 C CYS A 6 -0.610 -2.866 -4.523 1.00 0.00 C ATOM 82 O CYS A 6 -0.762 -3.156 -5.710 1.00 0.00 O ATOM 83 CB CYS A 6 -2.651 -3.804 -3.405 1.00 0.00 C ATOM 84 SG CYS A 6 -3.328 -4.564 -4.919 1.00 0.00 S ATOM 0 H CYS A 6 -3.377 -1.800 -4.801 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.434 -2.211 -2.667 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.043 -4.545 -2.885 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.479 -3.549 -2.743 1.00 0.00 H new ATOM 89 N ARG A 7 0.581 -2.806 -3.937 1.00 0.00 N ATOM 90 CA ARG A 7 1.812 -3.068 -4.673 1.00 0.00 C ATOM 91 C ARG A 7 2.500 -4.330 -4.160 1.00 0.00 C ATOM 92 O ARG A 7 1.990 -5.011 -3.272 1.00 0.00 O ATOM 93 CB ARG A 7 2.762 -1.874 -4.552 1.00 0.00 C ATOM 94 CG ARG A 7 2.223 -0.595 -5.172 1.00 0.00 C ATOM 95 CD ARG A 7 3.269 0.509 -5.158 1.00 0.00 C ATOM 96 NE ARG A 7 2.713 1.802 -5.546 1.00 0.00 N ATOM 97 CZ ARG A 7 3.379 2.710 -6.253 1.00 0.00 C ATOM 98 NH1 ARG A 7 4.621 2.469 -6.650 1.00 0.00 N ATOM 99 NH2 ARG A 7 2.803 3.863 -6.564 1.00 0.00 N ATOM 0 H ARG A 7 0.720 -2.578 -2.953 1.00 0.00 H new ATOM 0 HA ARG A 7 1.553 -3.219 -5.721 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.973 -1.695 -3.498 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.710 -2.126 -5.028 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.910 -0.789 -6.198 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.339 -0.268 -4.625 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.700 0.586 -4.160 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.081 0.246 -5.836 1.00 0.00 H new ATOM 0 HE ARG A 7 1.759 2.021 -5.258 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.069 1.584 -6.413 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.128 3.169 -7.192 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.848 4.054 -6.261 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.315 4.559 -7.106 1.00 0.00 H new ATOM 113 N LYS A 8 3.663 -4.633 -4.731 1.00 0.00 N ATOM 114 CA LYS A 8 4.426 -5.812 -4.336 1.00 0.00 C ATOM 115 C LYS A 8 5.712 -5.411 -3.619 1.00 0.00 C ATOM 116 O LYS A 8 6.480 -4.587 -4.117 1.00 0.00 O ATOM 117 CB LYS A 8 4.759 -6.666 -5.562 1.00 0.00 C ATOM 118 CG LYS A 8 5.554 -7.920 -5.235 1.00 0.00 C ATOM 119 CD LYS A 8 6.009 -8.645 -6.494 1.00 0.00 C ATOM 120 CE LYS A 8 4.831 -9.205 -7.276 1.00 0.00 C ATOM 121 NZ LYS A 8 5.271 -9.922 -8.504 1.00 0.00 N ATOM 0 H LYS A 8 4.097 -4.078 -5.469 1.00 0.00 H new ATOM 0 HA LYS A 8 3.813 -6.397 -3.650 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.831 -6.953 -6.057 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.325 -6.062 -6.272 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.424 -7.653 -4.635 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.943 -8.590 -4.630 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.572 -7.958 -7.126 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.685 -9.456 -6.223 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.265 -9.886 -6.641 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.159 -8.392 -7.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.439 -10.289 -9.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.790 -9.266 -9.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.892 -10.713 -8.240 1.00 0.00 H new ATOM 135 N GLY A 9 5.939 -6.001 -2.450 1.00 0.00 N ATOM 136 CA GLY A 9 7.133 -5.696 -1.683 1.00 0.00 C ATOM 137 C GLY A 9 6.992 -4.426 -0.868 1.00 0.00 C ATOM 138 O GLY A 9 6.398 -4.435 0.210 1.00 0.00 O ATOM 0 H GLY A 9 5.317 -6.685 -2.020 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.355 -6.529 -1.016 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.981 -5.596 -2.361 1.00 0.00 H new ATOM 142 N HIS A 10 7.542 -3.331 -1.383 1.00 0.00 N ATOM 143 CA HIS A 10 7.474 -2.044 -0.698 1.00 0.00 C ATOM 144 C HIS A 10 6.879 -0.974 -1.607 1.00 0.00 C ATOM 145 O HIS A 10 7.039 -1.021 -2.826 1.00 0.00 O ATOM 146 CB HIS A 10 8.863 -1.617 -0.227 1.00 0.00 C ATOM 147 CG HIS A 10 9.924 -1.831 -1.253 1.00 0.00 C ATOM 148 ND1 HIS A 10 10.315 -3.083 -1.669 1.00 0.00 N ATOM 149 CD2 HIS A 10 10.669 -0.950 -1.962 1.00 0.00 C ATOM 150 CE1 HIS A 10 11.253 -2.967 -2.586 1.00 0.00 C ATOM 151 NE2 HIS A 10 11.488 -1.682 -2.785 1.00 0.00 N ATOM 0 H HIS A 10 8.040 -3.309 -2.273 1.00 0.00 H new ATOM 0 HA HIS A 10 6.825 -2.158 0.170 1.00 0.00 H new ATOM 0 HB2 HIS A 10 8.838 -0.562 0.046 1.00 0.00 H new ATOM 0 HB3 HIS A 10 9.121 -2.173 0.674 1.00 0.00 H new ATOM 0 HD2 HIS A 10 10.627 0.127 -1.893 1.00 0.00 H new ATOM 0 HE1 HIS A 10 11.747 -3.784 -3.090 1.00 0.00 H new ATOM 0 HE2 HIS A 10 12.167 -1.297 -3.442 1.00 0.00 H new ATOM 160 N CYS A 11 6.193 -0.008 -1.002 1.00 0.00 N ATOM 161 CA CYS A 11 5.571 1.076 -1.755 1.00 0.00 C ATOM 162 C CYS A 11 6.326 2.385 -1.545 1.00 0.00 C ATOM 163 O CYS A 11 7.228 2.465 -0.709 1.00 0.00 O ATOM 164 CB CYS A 11 4.111 1.241 -1.333 1.00 0.00 C ATOM 165 SG CYS A 11 3.167 2.422 -2.350 1.00 0.00 S ATOM 0 H CYS A 11 6.054 0.046 0.007 1.00 0.00 H new ATOM 0 HA CYS A 11 5.610 0.822 -2.814 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.620 0.269 -1.376 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.080 1.568 -0.294 1.00 0.00 H new ATOM 170 N LYS A 12 5.952 3.409 -2.306 1.00 0.00 N ATOM 171 CA LYS A 12 6.596 4.714 -2.201 1.00 0.00 C ATOM 172 C LYS A 12 6.148 5.453 -0.945 1.00 0.00 C ATOM 173 O LYS A 12 6.932 6.176 -0.330 1.00 0.00 O ATOM 174 CB LYS A 12 6.295 5.557 -3.443 1.00 0.00 C ATOM 175 CG LYS A 12 4.811 5.771 -3.693 1.00 0.00 C ATOM 176 CD LYS A 12 4.571 6.559 -4.971 1.00 0.00 C ATOM 177 CE LYS A 12 3.088 6.790 -5.212 1.00 0.00 C ATOM 178 NZ LYS A 12 2.839 7.506 -6.493 1.00 0.00 N ATOM 0 H LYS A 12 5.207 3.361 -3.001 1.00 0.00 H new ATOM 0 HA LYS A 12 7.672 4.551 -2.132 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.780 6.527 -3.339 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.735 5.073 -4.315 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.309 4.806 -3.759 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.371 6.302 -2.849 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.085 7.518 -4.910 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.999 6.021 -5.817 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.569 5.832 -5.225 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.672 7.367 -4.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.816 7.644 -6.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.313 8.431 -6.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.213 6.943 -7.284 1.00 0.00 H new ATOM 192 N ARG A 13 4.888 5.265 -0.562 1.00 0.00 N ATOM 193 CA ARG A 13 4.349 5.924 0.622 1.00 0.00 C ATOM 194 C ARG A 13 2.965 5.386 0.976 1.00 0.00 C ATOM 195 O ARG A 13 2.074 5.327 0.128 1.00 0.00 O ATOM 196 CB ARG A 13 4.285 7.437 0.394 1.00 0.00 C ATOM 197 CG ARG A 13 3.327 7.849 -0.713 1.00 0.00 C ATOM 198 CD ARG A 13 3.492 9.313 -1.090 1.00 0.00 C ATOM 199 NE ARG A 13 3.100 10.214 -0.008 1.00 0.00 N ATOM 200 CZ ARG A 13 2.612 11.436 -0.208 1.00 0.00 C ATOM 201 NH1 ARG A 13 2.434 11.889 -1.443 1.00 0.00 N ATOM 202 NH2 ARG A 13 2.296 12.205 0.825 1.00 0.00 N ATOM 0 H ARG A 13 4.225 4.665 -1.052 1.00 0.00 H new ATOM 0 HA ARG A 13 5.014 5.713 1.459 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.984 7.923 1.322 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.283 7.802 0.153 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.498 7.226 -1.591 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.301 7.671 -0.390 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.532 9.502 -1.358 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.891 9.528 -1.974 1.00 0.00 H new ATOM 0 HE ARG A 13 3.206 9.889 0.953 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.671 11.300 -2.241 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.060 12.826 -1.594 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.427 11.860 1.776 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.922 13.141 0.668 1.00 0.00 H new ATOM 216 N GLY A 14 2.790 4.993 2.235 1.00 0.00 N ATOM 217 CA GLY A 14 1.511 4.470 2.681 1.00 0.00 C ATOM 218 C GLY A 14 1.510 2.959 2.825 1.00 0.00 C ATOM 219 O GLY A 14 0.455 2.326 2.757 1.00 0.00 O ATOM 0 H GLY A 14 3.512 5.028 2.954 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.253 4.922 3.639 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.737 4.763 1.972 1.00 0.00 H new ATOM 223 N GLU A 15 2.690 2.383 3.030 1.00 0.00 N ATOM 224 CA GLU A 15 2.823 0.937 3.185 1.00 0.00 C ATOM 225 C GLU A 15 2.080 0.446 4.424 1.00 0.00 C ATOM 226 O GLU A 15 2.527 0.657 5.551 1.00 0.00 O ATOM 227 CB GLU A 15 4.299 0.549 3.274 1.00 0.00 C ATOM 228 CG GLU A 15 5.063 0.762 1.980 1.00 0.00 C ATOM 229 CD GLU A 15 6.566 0.690 2.170 1.00 0.00 C ATOM 230 OE1 GLU A 15 7.116 -0.431 2.131 1.00 0.00 O ATOM 231 OE2 GLU A 15 7.193 1.754 2.360 1.00 0.00 O ATOM 0 H GLU A 15 3.570 2.895 3.093 1.00 0.00 H new ATOM 0 HA GLU A 15 2.379 0.462 2.310 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.772 1.131 4.065 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.374 -0.500 3.562 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.756 0.010 1.253 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.800 1.734 1.563 1.00 0.00 H new ATOM 238 N ARG A 16 0.943 -0.210 4.206 1.00 0.00 N ATOM 239 CA ARG A 16 0.135 -0.733 5.305 1.00 0.00 C ATOM 240 C ARG A 16 -0.481 -2.082 4.940 1.00 0.00 C ATOM 241 O ARG A 16 -0.428 -2.513 3.785 1.00 0.00 O ATOM 242 CB ARG A 16 -0.969 0.261 5.676 1.00 0.00 C ATOM 243 CG ARG A 16 -0.444 1.614 6.130 1.00 0.00 C ATOM 244 CD ARG A 16 -1.558 2.494 6.676 1.00 0.00 C ATOM 245 NE ARG A 16 -2.560 2.807 5.661 1.00 0.00 N ATOM 246 CZ ARG A 16 -3.428 3.811 5.766 1.00 0.00 C ATOM 247 NH1 ARG A 16 -3.409 4.601 6.833 1.00 0.00 N ATOM 248 NH2 ARG A 16 -4.314 4.027 4.804 1.00 0.00 N ATOM 0 H ARG A 16 0.560 -0.392 3.278 1.00 0.00 H new ATOM 0 HA ARG A 16 0.790 -0.875 6.164 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.621 0.404 4.815 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.580 -0.167 6.471 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.316 1.471 6.898 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.040 2.117 5.292 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.038 1.991 7.515 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.132 3.420 7.061 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.597 2.224 4.825 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.728 4.439 7.575 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.075 5.369 6.911 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.331 3.424 3.982 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.978 4.797 4.886 1.00 0.00 H new ATOM 262 N VAL A 17 -1.067 -2.746 5.933 1.00 0.00 N ATOM 263 CA VAL A 17 -1.691 -4.044 5.716 1.00 0.00 C ATOM 264 C VAL A 17 -3.068 -4.113 6.383 1.00 0.00 C ATOM 265 O VAL A 17 -3.441 -5.119 6.987 1.00 0.00 O ATOM 266 CB VAL A 17 -0.783 -5.183 6.231 1.00 0.00 C ATOM 267 CG1 VAL A 17 -0.665 -5.147 7.749 1.00 0.00 C ATOM 268 CG2 VAL A 17 -1.279 -6.541 5.752 1.00 0.00 C ATOM 0 H VAL A 17 -1.122 -2.406 6.893 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.828 -4.171 4.642 1.00 0.00 H new ATOM 0 HB VAL A 17 0.213 -5.027 5.815 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.020 -5.960 8.083 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.237 -4.194 8.058 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.654 -5.262 8.194 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.620 -7.323 6.130 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.291 -6.709 6.120 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.281 -6.564 4.662 1.00 0.00 H new ATOM 278 N ARG A 18 -3.825 -3.030 6.253 1.00 0.00 N ATOM 279 CA ARG A 18 -5.162 -2.960 6.834 1.00 0.00 C ATOM 280 C ARG A 18 -6.156 -3.715 5.959 1.00 0.00 C ATOM 281 O ARG A 18 -7.226 -4.121 6.414 1.00 0.00 O ATOM 282 CB ARG A 18 -5.600 -1.502 6.994 1.00 0.00 C ATOM 283 CG ARG A 18 -6.931 -1.338 7.712 1.00 0.00 C ATOM 284 CD ARG A 18 -7.318 0.126 7.838 1.00 0.00 C ATOM 285 NE ARG A 18 -7.489 0.760 6.533 1.00 0.00 N ATOM 286 CZ ARG A 18 -7.576 2.075 6.355 1.00 0.00 C ATOM 287 NH1 ARG A 18 -7.511 2.897 7.394 1.00 0.00 N ATOM 288 NH2 ARG A 18 -7.730 2.570 5.134 1.00 0.00 N ATOM 0 H ARG A 18 -3.537 -2.190 5.752 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.137 -3.425 7.820 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.831 -0.959 7.544 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.670 -1.043 6.008 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -7.708 -1.875 7.168 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.868 -1.786 8.704 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.245 0.209 8.406 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.551 0.657 8.401 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.545 0.159 5.711 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.394 2.521 8.335 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.578 3.905 7.252 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.782 1.942 4.332 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.797 3.579 4.997 1.00 0.00 H new ATOM 302 N GLY A 19 -5.785 -3.899 4.697 1.00 0.00 N ATOM 303 CA GLY A 19 -6.632 -4.611 3.758 1.00 0.00 C ATOM 304 C GLY A 19 -5.817 -5.293 2.678 1.00 0.00 C ATOM 305 O GLY A 19 -5.662 -4.758 1.581 1.00 0.00 O ATOM 0 H GLY A 19 -4.905 -3.564 4.305 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.224 -5.354 4.292 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.334 -3.914 3.300 1.00 0.00 H new ATOM 309 N THR A 20 -5.295 -6.476 2.994 1.00 0.00 N ATOM 310 CA THR A 20 -4.474 -7.237 2.057 1.00 0.00 C ATOM 311 C THR A 20 -5.083 -7.267 0.658 1.00 0.00 C ATOM 312 O THR A 20 -6.301 -7.193 0.493 1.00 0.00 O ATOM 313 CB THR A 20 -4.261 -8.682 2.543 1.00 0.00 C ATOM 314 OG1 THR A 20 -5.520 -9.360 2.635 1.00 0.00 O ATOM 315 CG2 THR A 20 -3.570 -8.697 3.898 1.00 0.00 C ATOM 0 H THR A 20 -5.428 -6.930 3.898 1.00 0.00 H new ATOM 0 HA THR A 20 -3.512 -6.726 2.009 1.00 0.00 H new ATOM 0 HB THR A 20 -3.626 -9.196 1.822 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.375 -10.279 2.943 1.00 0.00 H new ATOM 0 HG21 THR A 20 -3.429 -9.728 4.223 1.00 0.00 H new ATOM 0 HG22 THR A 20 -2.600 -8.206 3.817 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.185 -8.168 4.626 1.00 0.00 H new ATOM 323 N CYS A 21 -4.217 -7.381 -0.344 1.00 0.00 N ATOM 324 CA CYS A 21 -4.643 -7.411 -1.737 1.00 0.00 C ATOM 325 C CYS A 21 -4.297 -8.749 -2.383 1.00 0.00 C ATOM 326 O CYS A 21 -4.832 -9.099 -3.436 1.00 0.00 O ATOM 327 CB CYS A 21 -3.967 -6.271 -2.497 1.00 0.00 C ATOM 328 SG CYS A 21 -4.544 -6.035 -4.210 1.00 0.00 S ATOM 0 H CYS A 21 -3.208 -7.455 -0.214 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.725 -7.287 -1.777 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.125 -5.344 -1.946 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.892 -6.453 -2.514 1.00 0.00 H new ATOM 333 N GLY A 22 -3.397 -9.488 -1.744 1.00 0.00 N ATOM 334 CA GLY A 22 -2.989 -10.780 -2.263 1.00 0.00 C ATOM 335 C GLY A 22 -2.166 -11.570 -1.266 1.00 0.00 C ATOM 336 O GLY A 22 -2.386 -11.477 -0.058 1.00 0.00 O ATOM 0 H GLY A 22 -2.942 -9.214 -0.873 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.874 -11.355 -2.536 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.409 -10.636 -3.175 1.00 0.00 H new ATOM 340 N ILE A 23 -1.213 -12.348 -1.770 1.00 0.00 N ATOM 341 CA ILE A 23 -0.354 -13.158 -0.915 1.00 0.00 C ATOM 342 C ILE A 23 0.858 -12.360 -0.442 1.00 0.00 C ATOM 343 O ILE A 23 0.977 -12.038 0.740 1.00 0.00 O ATOM 344 CB ILE A 23 0.129 -14.428 -1.644 1.00 0.00 C ATOM 345 CG1 ILE A 23 -1.063 -15.237 -2.166 1.00 0.00 C ATOM 346 CG2 ILE A 23 0.992 -15.277 -0.721 1.00 0.00 C ATOM 347 CD1 ILE A 23 -2.003 -15.717 -1.078 1.00 0.00 C ATOM 0 H ILE A 23 -1.017 -12.434 -2.767 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.951 -13.452 -0.052 1.00 0.00 H new ATOM 0 HB ILE A 23 0.735 -14.125 -2.498 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.623 -14.625 -2.873 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.690 -16.100 -2.717 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.324 -16.169 -1.252 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.860 -14.700 -0.402 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.410 -15.570 0.153 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -2.821 -16.281 -1.526 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -1.459 -16.357 -0.383 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -2.406 -14.859 -0.541 1.00 0.00 H new ATOM 359 N ARG A 24 1.753 -12.045 -1.372 1.00 0.00 N ATOM 360 CA ARG A 24 2.954 -11.282 -1.049 1.00 0.00 C ATOM 361 C ARG A 24 2.744 -9.797 -1.323 1.00 0.00 C ATOM 362 O ARG A 24 3.683 -9.004 -1.252 1.00 0.00 O ATOM 363 CB ARG A 24 4.147 -11.798 -1.857 1.00 0.00 C ATOM 364 CG ARG A 24 3.936 -11.739 -3.360 1.00 0.00 C ATOM 365 CD ARG A 24 5.177 -12.186 -4.115 1.00 0.00 C ATOM 366 NE ARG A 24 6.326 -11.330 -3.833 1.00 0.00 N ATOM 367 CZ ARG A 24 7.504 -11.787 -3.415 1.00 0.00 C ATOM 368 NH1 ARG A 24 7.687 -13.087 -3.227 1.00 0.00 N ATOM 369 NH2 ARG A 24 8.500 -10.944 -3.186 1.00 0.00 N ATOM 0 H ARG A 24 1.670 -12.306 -2.355 1.00 0.00 H new ATOM 0 HA ARG A 24 3.161 -11.412 0.013 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.030 -11.213 -1.599 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.352 -12.829 -1.568 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.093 -12.373 -3.635 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.678 -10.721 -3.652 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.416 -13.214 -3.844 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.973 -12.178 -5.186 1.00 0.00 H new ATOM 0 HE ARG A 24 6.220 -10.324 -3.964 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.924 -13.740 -3.403 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.591 -13.434 -2.907 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.365 -9.943 -3.330 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.402 -11.296 -2.866 1.00 0.00 H new ATOM 383 N PHE A 25 1.506 -9.429 -1.636 1.00 0.00 N ATOM 384 CA PHE A 25 1.171 -8.039 -1.922 1.00 0.00 C ATOM 385 C PHE A 25 0.662 -7.336 -0.668 1.00 0.00 C ATOM 386 O PHE A 25 0.144 -7.976 0.247 1.00 0.00 O ATOM 387 CB PHE A 25 0.111 -7.962 -3.023 1.00 0.00 C ATOM 388 CG PHE A 25 0.503 -8.675 -4.286 1.00 0.00 C ATOM 389 CD1 PHE A 25 0.249 -10.029 -4.440 1.00 0.00 C ATOM 390 CD2 PHE A 25 1.123 -7.992 -5.320 1.00 0.00 C ATOM 391 CE1 PHE A 25 0.607 -10.688 -5.601 1.00 0.00 C ATOM 392 CE2 PHE A 25 1.484 -8.646 -6.482 1.00 0.00 C ATOM 393 CZ PHE A 25 1.226 -9.995 -6.623 1.00 0.00 C ATOM 0 H PHE A 25 0.718 -10.074 -1.698 1.00 0.00 H new ATOM 0 HA PHE A 25 2.077 -7.537 -2.262 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.820 -8.388 -2.650 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.087 -6.915 -3.253 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.234 -10.575 -3.644 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.326 -6.936 -5.216 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.403 -11.743 -5.709 1.00 0.00 H new ATOM 0 HE2 PHE A 25 1.968 -8.102 -7.280 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.508 -10.508 -7.531 1.00 0.00 H new ATOM 403 N LEU A 26 0.815 -6.017 -0.633 1.00 0.00 N ATOM 404 CA LEU A 26 0.366 -5.225 0.506 1.00 0.00 C ATOM 405 C LEU A 26 -0.421 -4.011 0.036 1.00 0.00 C ATOM 406 O LEU A 26 -0.356 -3.631 -1.135 1.00 0.00 O ATOM 407 CB LEU A 26 1.555 -4.790 1.372 1.00 0.00 C ATOM 408 CG LEU A 26 2.358 -3.596 0.848 1.00 0.00 C ATOM 409 CD1 LEU A 26 3.358 -3.131 1.896 1.00 0.00 C ATOM 410 CD2 LEU A 26 3.076 -3.951 -0.446 1.00 0.00 C ATOM 0 H LEU A 26 1.247 -5.474 -1.380 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.289 -5.849 1.115 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.185 -4.546 2.368 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.230 -5.638 1.481 1.00 0.00 H new ATOM 0 HG LEU A 26 1.663 -2.783 0.640 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.922 -2.282 1.510 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.826 -2.833 2.799 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.044 -3.945 2.131 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.639 -3.087 -0.798 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.759 -4.781 -0.267 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.344 -4.239 -1.201 1.00 0.00 H new ATOM 422 N TYR A 27 -1.156 -3.401 0.959 1.00 0.00 N ATOM 423 CA TYR A 27 -1.975 -2.246 0.630 1.00 0.00 C ATOM 424 C TYR A 27 -1.231 -0.943 0.884 1.00 0.00 C ATOM 425 O TYR A 27 -0.772 -0.681 1.993 1.00 0.00 O ATOM 426 CB TYR A 27 -3.278 -2.284 1.424 1.00 0.00 C ATOM 427 CG TYR A 27 -4.496 -2.050 0.567 1.00 0.00 C ATOM 428 CD1 TYR A 27 -4.767 -2.881 -0.511 1.00 0.00 C ATOM 429 CD2 TYR A 27 -5.365 -1.000 0.826 1.00 0.00 C ATOM 430 CE1 TYR A 27 -5.875 -2.674 -1.309 1.00 0.00 C ATOM 431 CE2 TYR A 27 -6.478 -0.786 0.034 1.00 0.00 C ATOM 432 CZ TYR A 27 -6.727 -1.625 -1.032 1.00 0.00 C ATOM 433 OH TYR A 27 -7.832 -1.416 -1.826 1.00 0.00 O ATOM 0 H TYR A 27 -1.200 -3.688 1.937 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.206 -2.289 -0.434 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.368 -3.252 1.918 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.241 -1.528 2.208 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.101 -3.703 -0.729 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.169 -0.340 1.658 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.073 -3.329 -2.144 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -7.148 0.033 0.249 1.00 0.00 H new ATOM 0 HH TYR A 27 -8.329 -0.638 -1.497 1.00 0.00 H new ATOM 443 N CYS A 28 -1.128 -0.126 -0.158 1.00 0.00 N ATOM 444 CA CYS A 28 -0.436 1.151 -0.065 1.00 0.00 C ATOM 445 C CYS A 28 -1.366 2.306 -0.416 1.00 0.00 C ATOM 446 O CYS A 28 -1.737 2.485 -1.576 1.00 0.00 O ATOM 447 CB CYS A 28 0.778 1.158 -0.994 1.00 0.00 C ATOM 448 SG CYS A 28 1.519 2.802 -1.235 1.00 0.00 S ATOM 0 H CYS A 28 -1.517 -0.328 -1.079 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.103 1.282 0.965 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.535 0.486 -0.590 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.482 0.759 -1.964 1.00 0.00 H new ATOM 453 N CYS A 29 -1.738 3.090 0.592 1.00 0.00 N ATOM 454 CA CYS A 29 -2.621 4.232 0.382 1.00 0.00 C ATOM 455 C CYS A 29 -1.812 5.520 0.220 1.00 0.00 C ATOM 456 O CYS A 29 -0.974 5.838 1.063 1.00 0.00 O ATOM 457 CB CYS A 29 -3.598 4.382 1.551 1.00 0.00 C ATOM 458 SG CYS A 29 -4.805 3.028 1.703 1.00 0.00 S ATOM 0 H CYS A 29 -1.443 2.956 1.559 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.187 4.053 -0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.028 4.450 2.478 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.138 5.322 1.439 1.00 0.00 H new