USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 203 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 21 SER OG : rot -179:sc= 0.691 USER MOD Set 1.2: A 23 LYS NZ :NH3+ -163:sc= -0.958! (180deg=-4.16!) USER MOD Single : A 1 GLY N :NH3+ 136:sc= -0.707 (180deg=-3.34!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -93:sc= 1.03 USER MOD Single : A 16 SER OG : rot 32:sc= 0.974 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -163:sc= -0.0661 (180deg=-0.378) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.625 7.029 1.100 1.00 0.00 N ATOM 2 CA GLY A 1 5.746 8.160 0.892 1.00 0.00 C ATOM 3 C GLY A 1 5.225 8.236 -0.535 1.00 0.00 C ATOM 4 O GLY A 1 4.703 9.267 -0.952 1.00 0.00 O ATOM 0 H1 GLY A 1 7.455 7.331 1.649 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.117 6.286 1.621 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.935 6.657 0.180 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.903 8.093 1.580 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.280 9.080 1.130 1.00 0.00 H new ATOM 8 N ILE A 2 5.348 7.140 -1.284 1.00 0.00 N ATOM 9 CA ILE A 2 4.864 7.099 -2.660 1.00 0.00 C ATOM 10 C ILE A 2 3.863 5.960 -2.824 1.00 0.00 C ATOM 11 O ILE A 2 4.065 4.872 -2.291 1.00 0.00 O ATOM 12 CB ILE A 2 6.011 6.936 -3.688 1.00 0.00 C ATOM 13 CG1 ILE A 2 6.821 5.664 -3.410 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.913 8.163 -3.673 1.00 0.00 C ATOM 15 CD1 ILE A 2 7.901 5.391 -4.435 1.00 0.00 C ATOM 0 H ILE A 2 5.777 6.273 -0.961 1.00 0.00 H new ATOM 0 HA ILE A 2 4.381 8.056 -2.859 1.00 0.00 H new ATOM 0 HB ILE A 2 5.570 6.842 -4.680 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.280 5.745 -2.425 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.142 4.812 -3.376 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.715 8.034 -4.400 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.329 9.047 -3.929 1.00 0.00 H new ATOM 0 HG23 ILE A 2 7.342 8.287 -2.679 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.430 4.476 -4.171 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.448 5.277 -5.420 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.604 6.224 -4.454 1.00 0.00 H new ATOM 27 N PRO A 3 2.753 6.199 -3.530 1.00 0.00 N ATOM 28 CA PRO A 3 1.710 5.187 -3.727 1.00 0.00 C ATOM 29 C PRO A 3 2.181 3.974 -4.529 1.00 0.00 C ATOM 30 O PRO A 3 2.746 4.108 -5.612 1.00 0.00 O ATOM 31 CB PRO A 3 0.613 5.938 -4.492 1.00 0.00 C ATOM 32 CG PRO A 3 1.299 7.107 -5.111 1.00 0.00 C ATOM 33 CD PRO A 3 2.412 7.479 -4.173 1.00 0.00 C ATOM 0 HA PRO A 3 1.384 4.773 -2.773 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.156 5.302 -5.251 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.185 6.259 -3.822 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.688 6.854 -6.097 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.608 7.939 -5.245 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.264 7.901 -4.706 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.092 8.223 -3.444 1.00 0.00 H new ATOM 41 N CYS A 4 1.927 2.791 -3.984 1.00 0.00 N ATOM 42 CA CYS A 4 2.300 1.539 -4.634 1.00 0.00 C ATOM 43 C CYS A 4 1.127 1.005 -5.458 1.00 0.00 C ATOM 44 O CYS A 4 1.159 -0.123 -5.947 1.00 0.00 O ATOM 45 CB CYS A 4 2.727 0.496 -3.591 1.00 0.00 C ATOM 46 SG CYS A 4 4.087 1.039 -2.502 1.00 0.00 S ATOM 0 H CYS A 4 1.460 2.671 -3.085 1.00 0.00 H new ATOM 0 HA CYS A 4 3.143 1.732 -5.298 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.864 0.240 -2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.032 -0.414 -4.108 1.00 0.00 H new ATOM 51 N GLY A 5 0.090 1.829 -5.606 1.00 0.00 N ATOM 52 CA GLY A 5 -1.086 1.442 -6.371 1.00 0.00 C ATOM 53 C GLY A 5 -2.043 0.550 -5.599 1.00 0.00 C ATOM 54 O GLY A 5 -3.259 0.722 -5.672 1.00 0.00 O ATOM 0 H GLY A 5 0.044 2.766 -5.206 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.615 2.340 -6.689 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.767 0.923 -7.275 1.00 0.00 H new ATOM 58 N GLU A 6 -1.491 -0.403 -4.868 1.00 0.00 N ATOM 59 CA GLU A 6 -2.276 -1.341 -4.078 1.00 0.00 C ATOM 60 C GLU A 6 -3.047 -0.605 -2.977 1.00 0.00 C ATOM 61 O GLU A 6 -2.533 0.341 -2.380 1.00 0.00 O ATOM 62 CB GLU A 6 -1.322 -2.386 -3.492 1.00 0.00 C ATOM 63 CG GLU A 6 -1.990 -3.528 -2.748 1.00 0.00 C ATOM 64 CD GLU A 6 -0.983 -4.568 -2.304 1.00 0.00 C ATOM 65 OE1 GLU A 6 0.060 -4.183 -1.726 1.00 0.00 O ATOM 66 OE2 GLU A 6 -1.221 -5.768 -2.520 1.00 0.00 O ATOM 0 H GLU A 6 -0.484 -0.550 -4.804 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.016 -1.838 -4.705 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.723 -2.803 -4.302 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.633 -1.885 -2.812 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.518 -3.137 -1.878 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.737 -3.995 -3.391 1.00 0.00 H new ATOM 73 N SER A 7 -4.281 -1.022 -2.717 1.00 0.00 N ATOM 74 CA SER A 7 -5.092 -0.382 -1.687 1.00 0.00 C ATOM 75 C SER A 7 -5.235 -1.303 -0.482 1.00 0.00 C ATOM 76 O SER A 7 -5.542 -2.487 -0.630 1.00 0.00 O ATOM 77 CB SER A 7 -6.468 -0.031 -2.229 1.00 0.00 C ATOM 78 OG SER A 7 -6.415 0.228 -3.621 1.00 0.00 O ATOM 0 H SER A 7 -4.739 -1.794 -3.201 1.00 0.00 H new ATOM 0 HA SER A 7 -4.591 0.536 -1.380 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.159 -0.851 -2.034 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.856 0.844 -1.707 1.00 0.00 H new ATOM 0 HG SER A 7 -7.312 0.450 -3.947 1.00 0.00 H new ATOM 84 N CYS A 8 -5.015 -0.742 0.696 1.00 0.00 N ATOM 85 CA CYS A 8 -5.092 -1.489 1.952 1.00 0.00 C ATOM 86 C CYS A 8 -6.526 -1.864 2.287 1.00 0.00 C ATOM 87 O CYS A 8 -6.787 -2.868 2.945 1.00 0.00 O ATOM 88 CB CYS A 8 -4.461 -0.662 3.079 1.00 0.00 C ATOM 89 SG CYS A 8 -4.175 -1.561 4.640 1.00 0.00 S ATOM 0 H CYS A 8 -4.778 0.243 0.814 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.536 -2.420 1.840 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.508 -0.266 2.727 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.105 0.193 3.284 1.00 0.00 H new ATOM 94 N VAL A 9 -7.445 -1.046 1.820 1.00 0.00 N ATOM 95 CA VAL A 9 -8.869 -1.274 2.050 1.00 0.00 C ATOM 96 C VAL A 9 -9.363 -2.459 1.231 1.00 0.00 C ATOM 97 O VAL A 9 -10.157 -3.270 1.703 1.00 0.00 O ATOM 98 CB VAL A 9 -9.707 -0.028 1.693 1.00 0.00 C ATOM 99 CG1 VAL A 9 -11.191 -0.280 1.924 1.00 0.00 C ATOM 100 CG2 VAL A 9 -9.243 1.170 2.500 1.00 0.00 C ATOM 0 H VAL A 9 -7.237 -0.210 1.274 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.993 -1.486 3.112 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.561 0.184 0.634 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.757 0.615 1.664 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.520 -1.111 1.301 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.360 -0.524 2.973 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.844 2.041 2.237 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.357 0.959 3.563 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.195 1.373 2.280 1.00 0.00 H new ATOM 110 N TRP A 10 -8.884 -2.547 -0.001 1.00 0.00 N ATOM 111 CA TRP A 10 -9.273 -3.626 -0.896 1.00 0.00 C ATOM 112 C TRP A 10 -8.653 -4.943 -0.447 1.00 0.00 C ATOM 113 O TRP A 10 -9.355 -5.938 -0.269 1.00 0.00 O ATOM 114 CB TRP A 10 -8.848 -3.310 -2.334 1.00 0.00 C ATOM 115 CG TRP A 10 -9.626 -2.194 -2.972 1.00 0.00 C ATOM 116 CD1 TRP A 10 -10.071 -1.048 -2.375 1.00 0.00 C ATOM 117 CD2 TRP A 10 -10.048 -2.121 -4.339 1.00 0.00 C ATOM 118 NE1 TRP A 10 -10.744 -0.270 -3.284 1.00 0.00 N ATOM 119 CE2 TRP A 10 -10.743 -0.907 -4.498 1.00 0.00 C ATOM 120 CE3 TRP A 10 -9.903 -2.964 -5.445 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -11.291 -0.517 -5.716 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -10.449 -2.576 -6.654 1.00 0.00 C ATOM 123 CH2 TRP A 10 -11.135 -1.362 -6.782 1.00 0.00 C ATOM 0 H TRP A 10 -8.224 -1.882 -0.404 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.358 -3.721 -0.864 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -7.789 -3.050 -2.340 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -8.959 -4.209 -2.940 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -9.916 -0.791 -1.338 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -11.174 0.634 -3.088 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.374 -3.901 -5.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.821 0.419 -5.817 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -10.345 -3.220 -7.515 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -11.549 -1.087 -7.741 1.00 0.00 H new ATOM 134 N ILE A 11 -7.338 -4.938 -0.258 1.00 0.00 N ATOM 135 CA ILE A 11 -6.614 -6.128 0.177 1.00 0.00 C ATOM 136 C ILE A 11 -5.402 -5.711 0.996 1.00 0.00 C ATOM 137 O ILE A 11 -4.901 -4.601 0.830 1.00 0.00 O ATOM 138 CB ILE A 11 -6.116 -7.021 -1.003 1.00 0.00 C ATOM 139 CG1 ILE A 11 -5.105 -6.277 -1.901 1.00 0.00 C ATOM 140 CG2 ILE A 11 -7.278 -7.554 -1.832 1.00 0.00 C ATOM 141 CD1 ILE A 11 -5.710 -5.229 -2.815 1.00 0.00 C ATOM 0 H ILE A 11 -6.748 -4.118 -0.400 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.319 -6.717 0.763 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.601 -7.871 -0.556 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.361 -5.797 -1.265 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.577 -7.009 -2.512 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.893 -8.171 -2.644 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.932 -8.154 -1.199 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.842 -6.719 -2.247 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.922 -4.762 -3.405 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.432 -5.701 -3.482 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.212 -4.470 -2.216 1.00 0.00 H new ATOM 153 N PRO A 12 -4.888 -6.586 1.874 1.00 0.00 N ATOM 154 CA PRO A 12 -3.708 -6.258 2.657 1.00 0.00 C ATOM 155 C PRO A 12 -2.538 -6.025 1.720 1.00 0.00 C ATOM 156 O PRO A 12 -2.394 -6.732 0.722 1.00 0.00 O ATOM 157 CB PRO A 12 -3.460 -7.484 3.529 1.00 0.00 C ATOM 158 CG PRO A 12 -4.703 -8.311 3.434 1.00 0.00 C ATOM 159 CD PRO A 12 -5.376 -7.943 2.138 1.00 0.00 C ATOM 0 HA PRO A 12 -3.834 -5.357 3.258 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.591 -8.042 3.180 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.260 -7.196 4.561 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.462 -9.374 3.456 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.362 -8.116 4.280 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.106 -8.630 1.336 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.462 -7.969 2.228 1.00 0.00 H new ATOM 167 N CYS A 13 -1.741 -5.019 2.013 1.00 0.00 N ATOM 168 CA CYS A 13 -0.616 -4.669 1.159 1.00 0.00 C ATOM 169 C CYS A 13 0.377 -5.810 1.006 1.00 0.00 C ATOM 170 O CYS A 13 1.253 -6.005 1.848 1.00 0.00 O ATOM 171 CB CYS A 13 0.125 -3.448 1.696 1.00 0.00 C ATOM 172 SG CYS A 13 -0.902 -1.956 1.887 1.00 0.00 S ATOM 0 H CYS A 13 -1.848 -4.426 2.836 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.043 -4.446 0.181 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.559 -3.700 2.664 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.953 -3.219 1.025 1.00 0.00 H new ATOM 177 N ILE A 14 0.279 -6.519 -0.102 1.00 0.00 N ATOM 178 CA ILE A 14 1.210 -7.588 -0.398 1.00 0.00 C ATOM 179 C ILE A 14 2.558 -6.946 -0.677 1.00 0.00 C ATOM 180 O ILE A 14 3.621 -7.478 -0.340 1.00 0.00 O ATOM 181 CB ILE A 14 0.755 -8.424 -1.616 1.00 0.00 C ATOM 182 CG1 ILE A 14 -0.656 -8.975 -1.382 1.00 0.00 C ATOM 183 CG2 ILE A 14 1.735 -9.561 -1.881 1.00 0.00 C ATOM 184 CD1 ILE A 14 -1.230 -9.710 -2.576 1.00 0.00 C ATOM 0 H ILE A 14 -0.438 -6.373 -0.813 1.00 0.00 H new ATOM 0 HA ILE A 14 1.265 -8.272 0.449 1.00 0.00 H new ATOM 0 HB ILE A 14 0.736 -7.778 -2.494 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.635 -9.650 -0.527 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.320 -8.151 -1.121 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.398 -10.138 -2.742 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.724 -9.149 -2.084 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.785 -10.209 -1.006 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.230 -10.071 -2.335 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.284 -9.033 -3.428 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.589 -10.556 -2.825 1.00 0.00 H new ATOM 196 N SER A 15 2.484 -5.750 -1.259 1.00 0.00 N ATOM 197 CA SER A 15 3.657 -4.956 -1.577 1.00 0.00 C ATOM 198 C SER A 15 4.395 -4.548 -0.306 1.00 0.00 C ATOM 199 O SER A 15 5.539 -4.084 -0.356 1.00 0.00 O ATOM 200 CB SER A 15 3.248 -3.719 -2.372 1.00 0.00 C ATOM 201 OG SER A 15 2.287 -2.950 -1.667 1.00 0.00 O ATOM 0 H SER A 15 1.603 -5.308 -1.522 1.00 0.00 H new ATOM 0 HA SER A 15 4.332 -5.561 -2.183 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.127 -3.108 -2.577 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.839 -4.022 -3.336 1.00 0.00 H new ATOM 0 HG SER A 15 1.386 -3.223 -1.939 1.00 0.00 H new ATOM 207 N SER A 16 3.747 -4.735 0.837 1.00 0.00 N ATOM 208 CA SER A 16 4.359 -4.406 2.108 1.00 0.00 C ATOM 209 C SER A 16 5.587 -5.279 2.309 1.00 0.00 C ATOM 210 O SER A 16 6.599 -4.838 2.857 1.00 0.00 O ATOM 211 CB SER A 16 3.369 -4.594 3.263 1.00 0.00 C ATOM 212 OG SER A 16 3.802 -3.918 4.430 1.00 0.00 O ATOM 0 H SER A 16 2.802 -5.112 0.905 1.00 0.00 H new ATOM 0 HA SER A 16 4.655 -3.357 2.099 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.388 -4.221 2.968 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.255 -5.657 3.477 1.00 0.00 H new ATOM 0 HG SER A 16 4.293 -3.109 4.176 1.00 0.00 H new ATOM 218 N ALA A 17 5.495 -6.515 1.822 1.00 0.00 N ATOM 219 CA ALA A 17 6.594 -7.465 1.917 1.00 0.00 C ATOM 220 C ALA A 17 7.822 -6.967 1.169 1.00 0.00 C ATOM 221 O ALA A 17 8.939 -7.408 1.434 1.00 0.00 O ATOM 222 CB ALA A 17 6.165 -8.826 1.389 1.00 0.00 C ATOM 0 H ALA A 17 4.665 -6.880 1.356 1.00 0.00 H new ATOM 0 HA ALA A 17 6.862 -7.564 2.969 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.997 -9.525 1.467 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.324 -9.196 1.976 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.865 -8.733 0.345 1.00 0.00 H new ATOM 228 N ILE A 18 7.619 -6.048 0.234 1.00 0.00 N ATOM 229 CA ILE A 18 8.731 -5.513 -0.532 1.00 0.00 C ATOM 230 C ILE A 18 8.985 -4.035 -0.235 1.00 0.00 C ATOM 231 O ILE A 18 9.631 -3.349 -1.031 1.00 0.00 O ATOM 232 CB ILE A 18 8.546 -5.719 -2.056 1.00 0.00 C ATOM 233 CG1 ILE A 18 7.197 -5.174 -2.534 1.00 0.00 C ATOM 234 CG2 ILE A 18 8.680 -7.194 -2.405 1.00 0.00 C ATOM 235 CD1 ILE A 18 7.001 -5.252 -4.034 1.00 0.00 C ATOM 0 H ILE A 18 6.706 -5.663 -0.008 1.00 0.00 H new ATOM 0 HA ILE A 18 9.606 -6.079 -0.213 1.00 0.00 H new ATOM 0 HB ILE A 18 9.328 -5.161 -2.570 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.397 -5.729 -2.043 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.104 -4.135 -2.219 1.00 0.00 H new ATOM 0 HG21 ILE A 18 8.548 -7.327 -3.479 1.00 0.00 H new ATOM 0 HG22 ILE A 18 9.669 -7.548 -2.114 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.919 -7.764 -1.872 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.023 -4.847 -4.295 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.778 -4.673 -4.533 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.061 -6.292 -4.355 1.00 0.00 H new ATOM 247 N GLY A 19 8.527 -3.544 0.918 1.00 0.00 N ATOM 248 CA GLY A 19 8.796 -2.154 1.264 1.00 0.00 C ATOM 249 C GLY A 19 7.572 -1.276 1.470 1.00 0.00 C ATOM 250 O GLY A 19 7.623 -0.328 2.253 1.00 0.00 O ATOM 0 H GLY A 19 7.986 -4.070 1.605 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.392 -2.135 2.177 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.407 -1.714 0.476 1.00 0.00 H new ATOM 254 N CYS A 20 6.482 -1.550 0.769 1.00 0.00 N ATOM 255 CA CYS A 20 5.279 -0.729 0.906 1.00 0.00 C ATOM 256 C CYS A 20 4.602 -0.960 2.257 1.00 0.00 C ATOM 257 O CYS A 20 4.987 -1.845 3.015 1.00 0.00 O ATOM 258 CB CYS A 20 4.304 -1.005 -0.243 1.00 0.00 C ATOM 259 SG CYS A 20 4.994 -0.682 -1.905 1.00 0.00 S ATOM 0 H CYS A 20 6.401 -2.322 0.107 1.00 0.00 H new ATOM 0 HA CYS A 20 5.580 0.317 0.859 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.984 -2.046 -0.191 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.414 -0.390 -0.105 1.00 0.00 H new ATOM 264 N SER A 21 3.610 -0.140 2.564 1.00 0.00 N ATOM 265 CA SER A 21 2.886 -0.239 3.824 1.00 0.00 C ATOM 266 C SER A 21 1.608 0.592 3.764 1.00 0.00 C ATOM 267 O SER A 21 1.589 1.651 3.130 1.00 0.00 O ATOM 268 CB SER A 21 3.771 0.235 4.983 1.00 0.00 C ATOM 269 OG SER A 21 4.294 1.531 4.730 1.00 0.00 O ATOM 0 H SER A 21 3.284 0.609 1.953 1.00 0.00 H new ATOM 0 HA SER A 21 2.618 -1.282 3.992 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.191 0.247 5.906 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.590 -0.469 5.131 1.00 0.00 H new ATOM 0 HG SER A 21 4.866 1.804 5.477 1.00 0.00 H new ATOM 275 N CYS A 22 0.550 0.117 4.417 1.00 0.00 N ATOM 276 CA CYS A 22 -0.727 0.826 4.433 1.00 0.00 C ATOM 277 C CYS A 22 -0.531 2.269 4.894 1.00 0.00 C ATOM 278 O CYS A 22 0.110 2.526 5.917 1.00 0.00 O ATOM 279 CB CYS A 22 -1.731 0.116 5.353 1.00 0.00 C ATOM 280 SG CYS A 22 -2.151 -1.582 4.838 1.00 0.00 S ATOM 0 H CYS A 22 0.552 -0.757 4.943 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.125 0.829 3.418 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.322 0.086 6.363 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.646 0.707 5.397 1.00 0.00 H new ATOM 285 N LYS A 23 -1.057 3.204 4.122 1.00 0.00 N ATOM 286 CA LYS A 23 -0.931 4.617 4.426 1.00 0.00 C ATOM 287 C LYS A 23 -2.113 5.359 3.821 1.00 0.00 C ATOM 288 O LYS A 23 -2.282 5.381 2.605 1.00 0.00 O ATOM 289 CB LYS A 23 0.379 5.161 3.850 1.00 0.00 C ATOM 290 CG LYS A 23 0.984 6.302 4.655 1.00 0.00 C ATOM 291 CD LYS A 23 1.536 5.827 5.998 1.00 0.00 C ATOM 292 CE LYS A 23 2.822 5.015 5.847 1.00 0.00 C ATOM 293 NZ LYS A 23 2.581 3.655 5.285 1.00 0.00 N ATOM 0 H LYS A 23 -1.581 3.005 3.270 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.922 4.761 5.506 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.103 4.348 3.791 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.201 5.504 2.831 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.784 6.768 4.079 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.226 7.067 4.825 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.728 6.691 6.634 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.784 5.220 6.502 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.513 5.554 5.199 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.304 4.921 6.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.409 3.053 5.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.743 3.236 5.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.423 3.726 4.260 1.00 0.00 H new ATOM 307 N SER A 24 -2.939 5.950 4.674 1.00 0.00 N ATOM 308 CA SER A 24 -4.114 6.678 4.217 1.00 0.00 C ATOM 309 C SER A 24 -5.002 5.777 3.351 1.00 0.00 C ATOM 310 O SER A 24 -5.523 6.207 2.323 1.00 0.00 O ATOM 311 CB SER A 24 -3.692 7.932 3.445 1.00 0.00 C ATOM 312 OG SER A 24 -2.805 8.723 4.218 1.00 0.00 O ATOM 0 H SER A 24 -2.817 5.939 5.687 1.00 0.00 H new ATOM 0 HA SER A 24 -4.694 6.988 5.086 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.210 7.645 2.511 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.573 8.517 3.182 1.00 0.00 H new ATOM 0 HG SER A 24 -2.546 9.518 3.707 1.00 0.00 H new ATOM 318 N LYS A 25 -5.161 4.519 3.795 1.00 0.00 N ATOM 319 CA LYS A 25 -5.982 3.509 3.105 1.00 0.00 C ATOM 320 C LYS A 25 -5.296 2.933 1.860 1.00 0.00 C ATOM 321 O LYS A 25 -5.728 1.904 1.337 1.00 0.00 O ATOM 322 CB LYS A 25 -7.367 4.064 2.722 1.00 0.00 C ATOM 323 CG LYS A 25 -8.336 4.234 3.892 1.00 0.00 C ATOM 324 CD LYS A 25 -8.010 5.448 4.747 1.00 0.00 C ATOM 325 CE LYS A 25 -9.061 5.674 5.822 1.00 0.00 C ATOM 326 NZ LYS A 25 -10.405 5.941 5.238 1.00 0.00 N ATOM 0 H LYS A 25 -4.721 4.172 4.647 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.110 2.698 3.822 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.234 5.030 2.236 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.819 3.397 1.988 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.352 4.327 3.508 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.311 3.339 4.513 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.034 5.313 5.214 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.941 6.332 4.113 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.114 4.798 6.468 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.764 6.515 6.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.019 6.367 5.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.311 6.595 4.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.825 5.048 4.910 1.00 0.00 H new ATOM 340 N VAL A 26 -4.243 3.577 1.385 1.00 0.00 N ATOM 341 CA VAL A 26 -3.537 3.100 0.202 1.00 0.00 C ATOM 342 C VAL A 26 -2.135 2.615 0.567 1.00 0.00 C ATOM 343 O VAL A 26 -1.503 3.143 1.472 1.00 0.00 O ATOM 344 CB VAL A 26 -3.445 4.207 -0.875 1.00 0.00 C ATOM 345 CG1 VAL A 26 -2.864 3.666 -2.174 1.00 0.00 C ATOM 346 CG2 VAL A 26 -4.810 4.833 -1.121 1.00 0.00 C ATOM 0 H VAL A 26 -3.858 4.427 1.796 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.105 2.264 -0.206 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.772 4.979 -0.502 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.812 4.467 -2.911 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.863 3.276 -1.990 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.501 2.866 -2.552 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.723 5.609 -1.882 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.506 4.066 -1.463 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.181 5.273 -0.195 1.00 0.00 H new ATOM 356 N CYS A 27 -1.651 1.607 -0.133 1.00 0.00 N ATOM 357 CA CYS A 27 -0.324 1.074 0.127 1.00 0.00 C ATOM 358 C CYS A 27 0.732 2.044 -0.390 1.00 0.00 C ATOM 359 O CYS A 27 0.771 2.346 -1.579 1.00 0.00 O ATOM 360 CB CYS A 27 -0.180 -0.286 -0.550 1.00 0.00 C ATOM 361 SG CYS A 27 -1.435 -1.495 -0.013 1.00 0.00 S ATOM 0 H CYS A 27 -2.155 1.140 -0.886 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.184 0.949 1.201 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.250 -0.156 -1.630 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.812 -0.685 -0.340 1.00 0.00 H new ATOM 366 N TYR A 28 1.577 2.537 0.506 1.00 0.00 N ATOM 367 CA TYR A 28 2.627 3.481 0.129 1.00 0.00 C ATOM 368 C TYR A 28 3.998 2.977 0.531 1.00 0.00 C ATOM 369 O TYR A 28 4.176 2.371 1.587 1.00 0.00 O ATOM 370 CB TYR A 28 2.438 4.853 0.784 1.00 0.00 C ATOM 371 CG TYR A 28 1.451 5.779 0.100 1.00 0.00 C ATOM 372 CD1 TYR A 28 0.256 5.315 -0.430 1.00 0.00 C ATOM 373 CD2 TYR A 28 1.731 7.135 -0.014 1.00 0.00 C ATOM 374 CE1 TYR A 28 -0.629 6.173 -1.052 1.00 0.00 C ATOM 375 CE2 TYR A 28 0.851 7.999 -0.633 1.00 0.00 C ATOM 376 CZ TYR A 28 -0.327 7.513 -1.152 1.00 0.00 C ATOM 377 OH TYR A 28 -1.207 8.369 -1.772 1.00 0.00 O ATOM 0 H TYR A 28 1.558 2.301 1.498 1.00 0.00 H new ATOM 0 HA TYR A 28 2.555 3.576 -0.954 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.113 4.702 1.813 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.406 5.351 0.826 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.014 4.265 -0.355 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.656 7.520 0.390 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.555 5.795 -1.459 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.085 9.050 -0.710 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.844 9.279 -1.757 1.00 0.00 H new ATOM 387 N ARG A 29 4.959 3.289 -0.304 1.00 0.00 N ATOM 388 CA ARG A 29 6.349 2.949 -0.071 1.00 0.00 C ATOM 389 C ARG A 29 7.062 4.202 0.405 1.00 0.00 C ATOM 390 O ARG A 29 7.354 5.087 -0.401 1.00 0.00 O ATOM 391 CB ARG A 29 6.993 2.429 -1.358 1.00 0.00 C ATOM 392 CG ARG A 29 8.492 2.196 -1.250 1.00 0.00 C ATOM 393 CD ARG A 29 9.092 1.841 -2.601 1.00 0.00 C ATOM 394 NE ARG A 29 8.579 0.568 -3.116 1.00 0.00 N ATOM 395 CZ ARG A 29 8.929 -0.626 -2.638 1.00 0.00 C ATOM 396 NH1 ARG A 29 9.852 -0.723 -1.686 1.00 0.00 N ATOM 397 NH2 ARG A 29 8.371 -1.729 -3.122 1.00 0.00 N ATOM 0 H ARG A 29 4.800 3.793 -1.177 1.00 0.00 H new ATOM 0 HA ARG A 29 6.424 2.163 0.680 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.510 1.494 -1.642 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.803 3.142 -2.161 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.975 3.092 -0.859 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.688 1.393 -0.540 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.872 2.635 -3.315 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.177 1.784 -2.512 1.00 0.00 H new ATOM 0 HE ARG A 29 7.913 0.598 -3.888 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.296 0.119 -1.318 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.116 -1.639 -1.323 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.672 -1.664 -3.862 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.641 -2.641 -2.754 1.00 0.00 H new