USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=8 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 Single : A 1 GLY N :NH3+ 151:sc= -0.618 (180deg=-2.44) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 100:sc= 1.25 USER MOD Single : A 16 SER OG : rot -38:sc= -0.266! USER MOD Single : A 21 SER OG : rot 180:sc= -1 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 166:sc=-0.00797 (180deg=-0.208) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.754 6.957 0.973 1.00 0.00 N ATOM 2 CA GLY A 1 6.058 8.059 0.345 1.00 0.00 C ATOM 3 C GLY A 1 5.732 7.779 -1.116 1.00 0.00 C ATOM 4 O GLY A 1 5.242 8.656 -1.822 1.00 0.00 O ATOM 0 H1 GLY A 1 7.367 7.320 1.731 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.062 6.293 1.375 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.335 6.464 0.265 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.135 8.260 0.889 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.670 8.958 0.413 1.00 0.00 H new ATOM 8 N ILE A 2 5.995 6.552 -1.572 1.00 0.00 N ATOM 9 CA ILE A 2 5.713 6.178 -2.956 1.00 0.00 C ATOM 10 C ILE A 2 4.583 5.152 -3.005 1.00 0.00 C ATOM 11 O ILE A 2 4.727 4.043 -2.500 1.00 0.00 O ATOM 12 CB ILE A 2 6.967 5.593 -3.650 1.00 0.00 C ATOM 13 CG1 ILE A 2 8.122 6.601 -3.616 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.650 5.189 -5.085 1.00 0.00 C ATOM 15 CD1 ILE A 2 7.822 7.906 -4.328 1.00 0.00 C ATOM 0 H ILE A 2 6.400 5.806 -1.006 1.00 0.00 H new ATOM 0 HA ILE A 2 5.414 7.081 -3.487 1.00 0.00 H new ATOM 0 HB ILE A 2 7.274 4.701 -3.104 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.374 6.815 -2.577 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.002 6.145 -4.070 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.545 4.780 -5.554 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.863 4.434 -5.085 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.314 6.063 -5.643 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.687 8.565 -4.259 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.600 7.706 -5.376 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.962 8.386 -3.861 1.00 0.00 H new ATOM 27 N PRO A 3 3.441 5.511 -3.601 1.00 0.00 N ATOM 28 CA PRO A 3 2.284 4.613 -3.694 1.00 0.00 C ATOM 29 C PRO A 3 2.519 3.418 -4.619 1.00 0.00 C ATOM 30 O PRO A 3 2.881 3.582 -5.783 1.00 0.00 O ATOM 31 CB PRO A 3 1.180 5.511 -4.261 1.00 0.00 C ATOM 32 CG PRO A 3 1.898 6.605 -4.974 1.00 0.00 C ATOM 33 CD PRO A 3 3.179 6.823 -4.219 1.00 0.00 C ATOM 0 HA PRO A 3 2.049 4.170 -2.726 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.531 4.957 -4.940 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.547 5.907 -3.467 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.098 6.330 -6.010 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.299 7.515 -4.996 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.990 7.123 -4.883 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.074 7.607 -3.469 1.00 0.00 H new ATOM 41 N CYS A 4 2.285 2.219 -4.095 1.00 0.00 N ATOM 42 CA CYS A 4 2.445 0.998 -4.881 1.00 0.00 C ATOM 43 C CYS A 4 1.221 0.779 -5.767 1.00 0.00 C ATOM 44 O CYS A 4 1.332 0.297 -6.892 1.00 0.00 O ATOM 45 CB CYS A 4 2.667 -0.220 -3.974 1.00 0.00 C ATOM 46 SG CYS A 4 4.379 -0.414 -3.371 1.00 0.00 S ATOM 0 H CYS A 4 1.985 2.066 -3.132 1.00 0.00 H new ATOM 0 HA CYS A 4 3.326 1.114 -5.512 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.999 -0.144 -3.116 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.383 -1.120 -4.520 1.00 0.00 H new ATOM 51 N GLY A 5 0.050 1.142 -5.251 1.00 0.00 N ATOM 52 CA GLY A 5 -1.175 0.982 -6.012 1.00 0.00 C ATOM 53 C GLY A 5 -2.257 0.279 -5.221 1.00 0.00 C ATOM 54 O GLY A 5 -3.429 0.642 -5.293 1.00 0.00 O ATOM 0 H GLY A 5 -0.072 1.543 -4.321 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.536 1.962 -6.325 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.965 0.415 -6.919 1.00 0.00 H new ATOM 58 N GLU A 6 -1.852 -0.734 -4.468 1.00 0.00 N ATOM 59 CA GLU A 6 -2.777 -1.514 -3.652 1.00 0.00 C ATOM 60 C GLU A 6 -3.435 -0.634 -2.594 1.00 0.00 C ATOM 61 O GLU A 6 -2.858 0.368 -2.160 1.00 0.00 O ATOM 62 CB GLU A 6 -2.035 -2.659 -2.970 1.00 0.00 C ATOM 63 CG GLU A 6 -1.041 -3.366 -3.874 1.00 0.00 C ATOM 64 CD GLU A 6 -0.258 -4.427 -3.140 1.00 0.00 C ATOM 65 OE1 GLU A 6 -0.839 -5.473 -2.811 1.00 0.00 O ATOM 66 OE2 GLU A 6 0.936 -4.202 -2.863 1.00 0.00 O ATOM 0 H GLU A 6 -0.881 -1.038 -4.404 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.550 -1.919 -4.305 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.508 -2.271 -2.099 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.762 -3.385 -2.606 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.572 -3.822 -4.709 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.352 -2.634 -4.296 1.00 0.00 H new ATOM 73 N SER A 7 -4.636 -1.004 -2.177 1.00 0.00 N ATOM 74 CA SER A 7 -5.346 -0.239 -1.170 1.00 0.00 C ATOM 75 C SER A 7 -5.866 -1.150 -0.062 1.00 0.00 C ATOM 76 O SER A 7 -6.532 -2.167 -0.321 1.00 0.00 O ATOM 77 CB SER A 7 -6.508 0.520 -1.796 1.00 0.00 C ATOM 78 OG SER A 7 -6.323 0.673 -3.194 1.00 0.00 O ATOM 0 H SER A 7 -5.135 -1.825 -2.519 1.00 0.00 H new ATOM 0 HA SER A 7 -4.645 0.475 -0.737 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.440 -0.013 -1.605 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.600 1.500 -1.329 1.00 0.00 H new ATOM 0 HG SER A 7 -7.083 1.162 -3.573 1.00 0.00 H new ATOM 84 N CYS A 8 -5.570 -0.751 1.168 1.00 0.00 N ATOM 85 CA CYS A 8 -5.981 -1.478 2.366 1.00 0.00 C ATOM 86 C CYS A 8 -7.462 -1.259 2.657 1.00 0.00 C ATOM 87 O CYS A 8 -7.886 -1.168 3.811 1.00 0.00 O ATOM 88 CB CYS A 8 -5.138 -1.025 3.558 1.00 0.00 C ATOM 89 SG CYS A 8 -3.360 -0.911 3.186 1.00 0.00 S ATOM 0 H CYS A 8 -5.033 0.093 1.366 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.824 -2.543 2.195 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.494 -0.052 3.896 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.285 -1.722 4.383 1.00 0.00 H new ATOM 94 N VAL A 9 -8.238 -1.189 1.596 1.00 0.00 N ATOM 95 CA VAL A 9 -9.670 -1.008 1.688 1.00 0.00 C ATOM 96 C VAL A 9 -10.337 -2.280 1.197 1.00 0.00 C ATOM 97 O VAL A 9 -11.449 -2.618 1.594 1.00 0.00 O ATOM 98 CB VAL A 9 -10.158 0.190 0.841 1.00 0.00 C ATOM 99 CG1 VAL A 9 -11.616 0.508 1.138 1.00 0.00 C ATOM 100 CG2 VAL A 9 -9.284 1.415 1.078 1.00 0.00 C ATOM 0 H VAL A 9 -7.890 -1.257 0.640 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.931 -0.799 2.725 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.077 -0.089 -0.210 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.935 1.354 0.530 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -12.233 -0.360 0.904 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.726 0.758 2.193 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.647 2.244 0.471 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.323 1.692 2.132 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.255 1.187 0.801 1.00 0.00 H new ATOM 110 N TRP A 10 -9.626 -2.983 0.318 1.00 0.00 N ATOM 111 CA TRP A 10 -10.119 -4.222 -0.252 1.00 0.00 C ATOM 112 C TRP A 10 -9.070 -5.328 -0.159 1.00 0.00 C ATOM 113 O TRP A 10 -9.416 -6.492 0.025 1.00 0.00 O ATOM 114 CB TRP A 10 -10.516 -4.026 -1.721 1.00 0.00 C ATOM 115 CG TRP A 10 -11.490 -2.908 -1.945 1.00 0.00 C ATOM 116 CD1 TRP A 10 -12.850 -2.970 -1.834 1.00 0.00 C ATOM 117 CD2 TRP A 10 -11.181 -1.566 -2.343 1.00 0.00 C ATOM 118 NE1 TRP A 10 -13.403 -1.745 -2.121 1.00 0.00 N ATOM 119 CE2 TRP A 10 -12.399 -0.868 -2.440 1.00 0.00 C ATOM 120 CE3 TRP A 10 -9.991 -0.886 -2.622 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -12.462 0.474 -2.804 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -10.054 0.447 -2.984 1.00 0.00 C ATOM 123 CH2 TRP A 10 -11.281 1.114 -3.071 1.00 0.00 C ATOM 0 H TRP A 10 -8.701 -2.708 -0.013 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.997 -4.517 0.323 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.617 -3.834 -2.307 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.950 -4.953 -2.096 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -13.409 -3.853 -1.561 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -14.399 -1.524 -2.100 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.040 -1.393 -2.556 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -13.407 0.992 -2.873 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -9.142 0.982 -3.203 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -11.297 2.156 -3.355 1.00 0.00 H new ATOM 134 N ILE A 11 -7.787 -4.977 -0.307 1.00 0.00 N ATOM 135 CA ILE A 11 -6.729 -5.987 -0.259 1.00 0.00 C ATOM 136 C ILE A 11 -5.493 -5.503 0.494 1.00 0.00 C ATOM 137 O ILE A 11 -5.133 -4.331 0.429 1.00 0.00 O ATOM 138 CB ILE A 11 -6.290 -6.423 -1.679 1.00 0.00 C ATOM 139 CG1 ILE A 11 -5.942 -5.199 -2.536 1.00 0.00 C ATOM 140 CG2 ILE A 11 -7.370 -7.265 -2.348 1.00 0.00 C ATOM 141 CD1 ILE A 11 -5.394 -5.546 -3.903 1.00 0.00 C ATOM 0 H ILE A 11 -7.463 -4.022 -0.458 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.161 -6.834 0.273 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.396 -7.039 -1.585 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.835 -4.587 -2.658 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.209 -4.592 -2.005 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.038 -7.559 -3.344 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.558 -8.157 -1.751 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.288 -6.682 -2.429 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -5.172 -4.629 -4.449 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.482 -6.132 -3.791 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.133 -6.127 -4.455 1.00 0.00 H new ATOM 153 N PRO A 12 -4.818 -6.416 1.211 1.00 0.00 N ATOM 154 CA PRO A 12 -3.603 -6.087 1.955 1.00 0.00 C ATOM 155 C PRO A 12 -2.444 -5.780 1.022 1.00 0.00 C ATOM 156 O PRO A 12 -2.415 -6.242 -0.117 1.00 0.00 O ATOM 157 CB PRO A 12 -3.308 -7.342 2.768 1.00 0.00 C ATOM 158 CG PRO A 12 -4.000 -8.452 2.049 1.00 0.00 C ATOM 159 CD PRO A 12 -5.175 -7.839 1.332 1.00 0.00 C ATOM 0 HA PRO A 12 -3.735 -5.199 2.573 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.235 -7.525 2.833 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.677 -7.245 3.789 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.325 -8.935 1.343 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.331 -9.219 2.749 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.328 -8.296 0.354 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.099 -7.972 1.895 1.00 0.00 H new ATOM 167 N CYS A 13 -1.505 -4.990 1.505 1.00 0.00 N ATOM 168 CA CYS A 13 -0.350 -4.603 0.705 1.00 0.00 C ATOM 169 C CYS A 13 0.624 -5.756 0.501 1.00 0.00 C ATOM 170 O CYS A 13 1.451 -6.043 1.367 1.00 0.00 O ATOM 171 CB CYS A 13 0.403 -3.453 1.371 1.00 0.00 C ATOM 172 SG CYS A 13 -0.638 -2.047 1.874 1.00 0.00 S ATOM 0 H CYS A 13 -1.516 -4.601 2.448 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.738 -4.295 -0.266 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.920 -3.837 2.251 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.168 -3.092 0.684 1.00 0.00 H new ATOM 177 N ILE A 14 0.580 -6.378 -0.664 1.00 0.00 N ATOM 178 CA ILE A 14 1.513 -7.445 -0.977 1.00 0.00 C ATOM 179 C ILE A 14 2.906 -6.830 -1.051 1.00 0.00 C ATOM 180 O ILE A 14 3.912 -7.416 -0.617 1.00 0.00 O ATOM 181 CB ILE A 14 1.168 -8.140 -2.315 1.00 0.00 C ATOM 182 CG1 ILE A 14 -0.258 -8.702 -2.276 1.00 0.00 C ATOM 183 CG2 ILE A 14 2.171 -9.246 -2.624 1.00 0.00 C ATOM 184 CD1 ILE A 14 -0.489 -9.711 -1.168 1.00 0.00 C ATOM 0 H ILE A 14 -0.088 -6.164 -1.405 1.00 0.00 H new ATOM 0 HA ILE A 14 1.460 -8.210 -0.202 1.00 0.00 H new ATOM 0 HB ILE A 14 1.225 -7.397 -3.110 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.960 -7.877 -2.155 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.480 -9.172 -3.234 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.909 -9.721 -3.569 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.172 -8.820 -2.697 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.151 -9.989 -1.827 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.520 -10.063 -1.205 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.187 -10.556 -1.298 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.301 -9.241 -0.203 1.00 0.00 H new ATOM 196 N SER A 15 2.936 -5.607 -1.574 1.00 0.00 N ATOM 197 CA SER A 15 4.162 -4.836 -1.706 1.00 0.00 C ATOM 198 C SER A 15 4.799 -4.530 -0.350 1.00 0.00 C ATOM 199 O SER A 15 5.864 -3.913 -0.287 1.00 0.00 O ATOM 200 CB SER A 15 3.887 -3.540 -2.449 1.00 0.00 C ATOM 201 OG SER A 15 3.332 -3.791 -3.726 1.00 0.00 O ATOM 0 H SER A 15 2.106 -5.124 -1.918 1.00 0.00 H new ATOM 0 HA SER A 15 4.867 -5.443 -2.273 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.203 -2.922 -1.867 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.813 -2.976 -2.557 1.00 0.00 H new ATOM 0 HG SER A 15 2.360 -3.668 -3.690 1.00 0.00 H new ATOM 207 N SER A 16 4.177 -4.980 0.734 1.00 0.00 N ATOM 208 CA SER A 16 4.750 -4.779 2.052 1.00 0.00 C ATOM 209 C SER A 16 6.073 -5.515 2.113 1.00 0.00 C ATOM 210 O SER A 16 7.010 -5.081 2.781 1.00 0.00 O ATOM 211 CB SER A 16 3.810 -5.262 3.159 1.00 0.00 C ATOM 212 OG SER A 16 2.717 -4.374 3.310 1.00 0.00 O ATOM 0 H SER A 16 3.288 -5.480 0.724 1.00 0.00 H new ATOM 0 HA SER A 16 4.904 -3.713 2.216 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.444 -6.261 2.922 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.356 -5.338 4.099 1.00 0.00 H new ATOM 0 HG SER A 16 3.027 -3.451 3.195 1.00 0.00 H new ATOM 218 N ALA A 17 6.147 -6.613 1.360 1.00 0.00 N ATOM 219 CA ALA A 17 7.360 -7.411 1.283 1.00 0.00 C ATOM 220 C ALA A 17 8.523 -6.586 0.740 1.00 0.00 C ATOM 221 O ALA A 17 9.684 -6.879 1.015 1.00 0.00 O ATOM 222 CB ALA A 17 7.130 -8.641 0.416 1.00 0.00 C ATOM 0 H ALA A 17 5.375 -6.967 0.795 1.00 0.00 H new ATOM 0 HA ALA A 17 7.618 -7.736 2.291 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.047 -9.229 0.368 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.333 -9.247 0.848 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.845 -8.330 -0.589 1.00 0.00 H new ATOM 228 N ILE A 18 8.205 -5.554 -0.031 1.00 0.00 N ATOM 229 CA ILE A 18 9.236 -4.699 -0.601 1.00 0.00 C ATOM 230 C ILE A 18 9.261 -3.312 0.041 1.00 0.00 C ATOM 231 O ILE A 18 10.065 -2.463 -0.351 1.00 0.00 O ATOM 232 CB ILE A 18 9.114 -4.558 -2.138 1.00 0.00 C ATOM 233 CG1 ILE A 18 7.760 -3.964 -2.535 1.00 0.00 C ATOM 234 CG2 ILE A 18 9.320 -5.911 -2.808 1.00 0.00 C ATOM 235 CD1 ILE A 18 7.639 -3.652 -4.013 1.00 0.00 C ATOM 0 H ILE A 18 7.250 -5.291 -0.274 1.00 0.00 H new ATOM 0 HA ILE A 18 10.178 -5.201 -0.380 1.00 0.00 H new ATOM 0 HB ILE A 18 9.891 -3.873 -2.478 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.971 -4.662 -2.255 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.594 -3.050 -1.965 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.232 -5.799 -3.889 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.311 -6.292 -2.562 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.564 -6.612 -2.453 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.653 -3.235 -4.217 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.405 -2.930 -4.296 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.772 -4.567 -4.590 1.00 0.00 H new ATOM 247 N GLY A 19 8.424 -3.083 1.052 1.00 0.00 N ATOM 248 CA GLY A 19 8.451 -1.791 1.724 1.00 0.00 C ATOM 249 C GLY A 19 7.119 -1.051 1.818 1.00 0.00 C ATOM 250 O GLY A 19 6.948 -0.223 2.714 1.00 0.00 O ATOM 0 H GLY A 19 7.742 -3.751 1.412 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.833 -1.938 2.734 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.163 -1.150 1.205 1.00 0.00 H new ATOM 254 N CYS A 20 6.183 -1.295 0.905 1.00 0.00 N ATOM 255 CA CYS A 20 4.902 -0.577 0.952 1.00 0.00 C ATOM 256 C CYS A 20 4.062 -0.961 2.165 1.00 0.00 C ATOM 257 O CYS A 20 3.991 -2.120 2.550 1.00 0.00 O ATOM 258 CB CYS A 20 4.092 -0.759 -0.335 1.00 0.00 C ATOM 259 SG CYS A 20 4.401 0.537 -1.581 1.00 0.00 S ATOM 0 H CYS A 20 6.277 -1.964 0.141 1.00 0.00 H new ATOM 0 HA CYS A 20 5.157 0.478 1.046 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.327 -1.731 -0.768 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.030 -0.768 -0.088 1.00 0.00 H new ATOM 264 N SER A 21 3.424 0.033 2.760 1.00 0.00 N ATOM 265 CA SER A 21 2.585 -0.172 3.928 1.00 0.00 C ATOM 266 C SER A 21 1.359 0.734 3.857 1.00 0.00 C ATOM 267 O SER A 21 1.363 1.727 3.128 1.00 0.00 O ATOM 268 CB SER A 21 3.387 0.098 5.205 1.00 0.00 C ATOM 269 OG SER A 21 4.180 1.270 5.073 1.00 0.00 O ATOM 0 H SER A 21 3.473 1.003 2.448 1.00 0.00 H new ATOM 0 HA SER A 21 2.246 -1.208 3.947 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.706 0.209 6.049 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.028 -0.756 5.423 1.00 0.00 H new ATOM 0 HG SER A 21 4.681 1.421 5.902 1.00 0.00 H new ATOM 275 N CYS A 22 0.309 0.372 4.583 1.00 0.00 N ATOM 276 CA CYS A 22 -0.931 1.138 4.583 1.00 0.00 C ATOM 277 C CYS A 22 -0.714 2.581 5.035 1.00 0.00 C ATOM 278 O CYS A 22 -0.329 2.842 6.177 1.00 0.00 O ATOM 279 CB CYS A 22 -1.967 0.471 5.491 1.00 0.00 C ATOM 280 SG CYS A 22 -2.446 -1.208 4.974 1.00 0.00 S ATOM 0 H CYS A 22 0.292 -0.453 5.183 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.296 1.157 3.556 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.569 0.427 6.505 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.859 1.096 5.525 1.00 0.00 H new ATOM 285 N LYS A 23 -0.987 3.510 4.129 1.00 0.00 N ATOM 286 CA LYS A 23 -0.865 4.935 4.393 1.00 0.00 C ATOM 287 C LYS A 23 -2.109 5.621 3.850 1.00 0.00 C ATOM 288 O LYS A 23 -2.320 5.657 2.637 1.00 0.00 O ATOM 289 CB LYS A 23 0.382 5.525 3.719 1.00 0.00 C ATOM 290 CG LYS A 23 1.687 4.843 4.099 1.00 0.00 C ATOM 291 CD LYS A 23 1.981 4.964 5.583 1.00 0.00 C ATOM 292 CE LYS A 23 3.265 4.241 5.951 1.00 0.00 C ATOM 293 NZ LYS A 23 3.491 4.219 7.419 1.00 0.00 N ATOM 0 H LYS A 23 -1.302 3.293 3.183 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.766 5.094 5.467 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.257 5.466 2.638 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.452 6.582 3.974 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.639 3.789 3.824 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.506 5.284 3.530 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.063 6.016 5.855 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.151 4.550 6.155 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.226 3.219 5.575 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.108 4.728 5.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.378 3.716 7.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.554 5.194 7.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.699 3.731 7.885 1.00 0.00 H new ATOM 307 N SER A 24 -2.943 6.132 4.745 1.00 0.00 N ATOM 308 CA SER A 24 -4.184 6.789 4.347 1.00 0.00 C ATOM 309 C SER A 24 -5.043 5.828 3.517 1.00 0.00 C ATOM 310 O SER A 24 -5.651 6.217 2.523 1.00 0.00 O ATOM 311 CB SER A 24 -3.881 8.067 3.559 1.00 0.00 C ATOM 312 OG SER A 24 -3.011 8.917 4.292 1.00 0.00 O ATOM 0 H SER A 24 -2.784 6.105 5.752 1.00 0.00 H new ATOM 0 HA SER A 24 -4.741 7.066 5.242 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.425 7.810 2.603 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.810 8.593 3.339 1.00 0.00 H new ATOM 0 HG SER A 24 -2.829 9.727 3.771 1.00 0.00 H new ATOM 318 N LYS A 25 -5.063 4.559 3.954 1.00 0.00 N ATOM 319 CA LYS A 25 -5.821 3.483 3.300 1.00 0.00 C ATOM 320 C LYS A 25 -5.154 2.974 2.016 1.00 0.00 C ATOM 321 O LYS A 25 -5.546 1.934 1.495 1.00 0.00 O ATOM 322 CB LYS A 25 -7.269 3.901 3.011 1.00 0.00 C ATOM 323 CG LYS A 25 -8.171 3.876 4.237 1.00 0.00 C ATOM 324 CD LYS A 25 -8.271 2.475 4.824 1.00 0.00 C ATOM 325 CE LYS A 25 -9.261 2.416 5.976 1.00 0.00 C ATOM 326 NZ LYS A 25 -10.656 2.683 5.526 1.00 0.00 N ATOM 0 H LYS A 25 -4.549 4.249 4.779 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.830 2.658 4.012 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.270 4.907 2.591 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.684 3.238 2.252 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.782 4.561 4.991 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.166 4.231 3.966 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.577 1.776 4.046 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.289 2.156 5.172 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.213 1.433 6.445 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.979 3.146 6.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.322 2.405 6.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.767 3.697 5.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.854 2.134 4.665 1.00 0.00 H new ATOM 340 N VAL A 26 -4.159 3.687 1.510 1.00 0.00 N ATOM 341 CA VAL A 26 -3.474 3.264 0.292 1.00 0.00 C ATOM 342 C VAL A 26 -2.059 2.786 0.622 1.00 0.00 C ATOM 343 O VAL A 26 -1.409 3.325 1.509 1.00 0.00 O ATOM 344 CB VAL A 26 -3.415 4.404 -0.748 1.00 0.00 C ATOM 345 CG1 VAL A 26 -2.900 3.893 -2.087 1.00 0.00 C ATOM 346 CG2 VAL A 26 -4.782 5.052 -0.914 1.00 0.00 C ATOM 0 H VAL A 26 -3.808 4.554 1.917 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.042 2.441 -0.141 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.719 5.158 -0.382 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.868 4.715 -2.802 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.898 3.484 -1.959 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.565 3.114 -2.459 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.718 5.852 -1.651 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.500 4.305 -1.251 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.108 5.464 0.041 1.00 0.00 H new ATOM 356 N CYS A 27 -1.589 1.762 -0.072 1.00 0.00 N ATOM 357 CA CYS A 27 -0.260 1.221 0.182 1.00 0.00 C ATOM 358 C CYS A 27 0.838 2.135 -0.360 1.00 0.00 C ATOM 359 O CYS A 27 0.966 2.322 -1.574 1.00 0.00 O ATOM 360 CB CYS A 27 -0.133 -0.164 -0.446 1.00 0.00 C ATOM 361 SG CYS A 27 -1.390 -1.350 0.126 1.00 0.00 S ATOM 0 H CYS A 27 -2.105 1.289 -0.814 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.133 1.150 1.262 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.203 -0.069 -1.530 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.857 -0.563 -0.225 1.00 0.00 H new ATOM 366 N TYR A 28 1.643 2.677 0.546 1.00 0.00 N ATOM 367 CA TYR A 28 2.754 3.551 0.178 1.00 0.00 C ATOM 368 C TYR A 28 4.055 3.037 0.767 1.00 0.00 C ATOM 369 O TYR A 28 4.105 2.569 1.904 1.00 0.00 O ATOM 370 CB TYR A 28 2.573 4.988 0.677 1.00 0.00 C ATOM 371 CG TYR A 28 1.612 5.854 -0.108 1.00 0.00 C ATOM 372 CD1 TYR A 28 0.339 5.416 -0.447 1.00 0.00 C ATOM 373 CD2 TYR A 28 1.989 7.132 -0.500 1.00 0.00 C ATOM 374 CE1 TYR A 28 -0.525 6.226 -1.157 1.00 0.00 C ATOM 375 CE2 TYR A 28 1.129 7.947 -1.208 1.00 0.00 C ATOM 376 CZ TYR A 28 -0.127 7.488 -1.535 1.00 0.00 C ATOM 377 OH TYR A 28 -0.988 8.295 -2.241 1.00 0.00 O ATOM 0 H TYR A 28 1.547 2.526 1.550 1.00 0.00 H new ATOM 0 HA TYR A 28 2.778 3.550 -0.912 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.233 4.951 1.712 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.548 5.475 0.680 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.020 4.428 -0.151 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.974 7.495 -0.246 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.511 5.870 -1.415 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.439 8.938 -1.504 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.553 9.153 -2.428 1.00 0.00 H new ATOM 387 N ARG A 29 5.103 3.177 -0.005 1.00 0.00 N ATOM 388 CA ARG A 29 6.436 2.791 0.406 1.00 0.00 C ATOM 389 C ARG A 29 7.148 4.042 0.874 1.00 0.00 C ATOM 390 O ARG A 29 7.785 4.733 0.071 1.00 0.00 O ATOM 391 CB ARG A 29 7.191 2.139 -0.755 1.00 0.00 C ATOM 392 CG ARG A 29 8.533 1.551 -0.358 1.00 0.00 C ATOM 393 CD ARG A 29 9.169 0.794 -1.513 1.00 0.00 C ATOM 394 NE ARG A 29 10.383 0.086 -1.102 1.00 0.00 N ATOM 395 CZ ARG A 29 11.552 0.673 -0.843 1.00 0.00 C ATOM 396 NH1 ARG A 29 11.703 1.982 -1.023 1.00 0.00 N ATOM 397 NH2 ARG A 29 12.576 -0.059 -0.416 1.00 0.00 N ATOM 0 H ARG A 29 5.058 3.566 -0.947 1.00 0.00 H new ATOM 0 HA ARG A 29 6.389 2.058 1.211 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.571 1.351 -1.182 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.347 2.881 -1.538 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.200 2.349 -0.033 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.401 0.880 0.491 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.452 0.080 -1.917 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.410 1.492 -2.315 1.00 0.00 H new ATOM 0 HE ARG A 29 10.331 -0.928 -1.007 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.922 2.544 -1.361 1.00 0.00 H new ATOM 0 HH12 ARG A 29 12.600 2.424 -0.823 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.466 -1.065 -0.288 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.472 0.385 -0.216 1.00 0.00 H new