USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 155 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 5 GLN : amide:sc= -0.0138 K(o=0.21,f=-6.1!) USER MOD Set 1.2: A 9 LYS NZ :NH3+ -179:sc= 0.223 (180deg=0) USER MOD Single : A 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 1.8 K(o=1.8,f=-3.3!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 75:sc= 0.217 USER MOD Single : A 14 ASN : amide:sc= 0.987 K(o=0.99,f=0) USER MOD Single : A 18 CYS SG : rot 88:sc= 0.0223 USER MOD ----------------------------------------------------------------- ATOM 36 N CYS A 3 5.945 1.310 -3.613 1.00 0.00 N ATOM 37 CA CYS A 3 6.605 2.494 -4.184 1.00 0.00 C ATOM 38 C CYS A 3 6.506 3.742 -3.285 1.00 0.00 C ATOM 39 O CYS A 3 7.527 4.355 -2.970 1.00 0.00 O ATOM 40 CB CYS A 3 6.037 2.762 -5.585 1.00 0.00 C ATOM 41 SG CYS A 3 6.414 1.360 -6.681 1.00 0.00 S ATOM 0 HA CYS A 3 7.671 2.278 -4.255 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.959 2.911 -5.528 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.464 3.679 -5.992 1.00 0.00 H new ATOM 0 HG CYS A 3 5.929 1.592 -7.865 1.00 0.00 H new ATOM 47 N ARG A 4 5.296 4.108 -2.834 1.00 0.00 N ATOM 48 CA ARG A 4 5.052 5.232 -1.903 1.00 0.00 C ATOM 49 C ARG A 4 5.789 5.064 -0.574 1.00 0.00 C ATOM 50 O ARG A 4 6.459 5.993 -0.121 1.00 0.00 O ATOM 51 CB ARG A 4 3.534 5.410 -1.681 1.00 0.00 C ATOM 52 CG ARG A 4 2.896 6.286 -2.771 1.00 0.00 C ATOM 53 CD ARG A 4 3.111 7.781 -2.477 1.00 0.00 C ATOM 54 NE ARG A 4 2.866 8.629 -3.659 1.00 0.00 N ATOM 55 CZ ARG A 4 1.710 8.998 -4.186 1.00 0.00 C ATOM 56 NH1 ARG A 4 0.565 8.603 -3.706 1.00 0.00 N1+ ATOM 57 NH2 ARG A 4 1.687 9.786 -5.222 1.00 0.00 N ATOM 0 H ARG A 4 4.441 3.625 -3.109 1.00 0.00 H new ATOM 0 HA ARG A 4 5.454 6.135 -2.362 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.051 4.433 -1.671 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.360 5.861 -0.704 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.327 6.037 -3.741 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.829 6.074 -2.833 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.447 8.088 -1.669 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.132 7.936 -2.127 1.00 0.00 H new ATOM 0 HE ARG A 4 3.699 8.977 -4.133 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.538 7.986 -2.894 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -0.304 8.911 -4.142 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.561 10.120 -5.628 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.795 10.070 -5.627 1.00 0.00 H new ATOM 71 N GLN A 5 5.706 3.873 0.021 1.00 0.00 N ATOM 72 CA GLN A 5 6.444 3.508 1.235 1.00 0.00 C ATOM 73 C GLN A 5 7.960 3.644 1.049 1.00 0.00 C ATOM 74 O GLN A 5 8.605 4.311 1.850 1.00 0.00 O ATOM 75 CB GLN A 5 6.063 2.084 1.679 1.00 0.00 C ATOM 76 CG GLN A 5 4.746 2.059 2.472 1.00 0.00 C ATOM 77 CD GLN A 5 4.841 2.800 3.809 1.00 0.00 C ATOM 78 OE1 GLN A 5 5.853 2.774 4.501 1.00 0.00 O ATOM 79 NE2 GLN A 5 3.810 3.507 4.219 1.00 0.00 N ATOM 0 H GLN A 5 5.114 3.121 -0.332 1.00 0.00 H new ATOM 0 HA GLN A 5 6.161 4.207 2.021 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.970 1.444 0.802 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.863 1.670 2.292 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.956 2.507 1.869 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.458 1.024 2.656 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.959 3.541 3.657 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.861 4.021 5.099 1.00 0.00 H new ATOM 88 N TRP A 6 8.526 3.067 -0.013 1.00 0.00 N ATOM 89 CA TRP A 6 9.944 3.172 -0.369 1.00 0.00 C ATOM 90 C TRP A 6 10.394 4.635 -0.512 1.00 0.00 C ATOM 91 O TRP A 6 11.317 5.056 0.182 1.00 0.00 O ATOM 92 CB TRP A 6 10.200 2.346 -1.637 1.00 0.00 C ATOM 93 CG TRP A 6 11.591 2.382 -2.189 1.00 0.00 C ATOM 94 CD1 TRP A 6 12.713 2.009 -1.529 1.00 0.00 C ATOM 95 CD2 TRP A 6 12.027 2.799 -3.520 1.00 0.00 C ATOM 96 NE1 TRP A 6 13.809 2.168 -2.356 1.00 0.00 N ATOM 97 CE2 TRP A 6 13.445 2.656 -3.595 1.00 0.00 C ATOM 98 CE3 TRP A 6 11.370 3.288 -4.673 1.00 0.00 C ATOM 99 CZ2 TRP A 6 14.177 3.006 -4.739 1.00 0.00 C ATOM 100 CZ3 TRP A 6 12.093 3.628 -5.833 1.00 0.00 C ATOM 101 CH2 TRP A 6 13.494 3.499 -5.864 1.00 0.00 C ATOM 0 H TRP A 6 7.994 2.496 -0.670 1.00 0.00 H new ATOM 0 HA TRP A 6 10.551 2.764 0.439 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.944 1.308 -1.425 1.00 0.00 H new ATOM 0 HB3 TRP A 6 9.516 2.691 -2.413 1.00 0.00 H new ATOM 0 HD1 TRP A 6 12.746 1.644 -0.513 1.00 0.00 H new ATOM 0 HE1 TRP A 6 14.768 1.952 -2.084 1.00 0.00 H new ATOM 0 HE3 TRP A 6 10.296 3.403 -4.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 15.251 2.898 -4.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 11.568 3.990 -6.705 1.00 0.00 H new ATOM 0 HH2 TRP A 6 14.043 3.778 -6.751 1.00 0.00 H new ATOM 112 N GLN A 7 9.718 5.439 -1.339 1.00 0.00 N ATOM 113 CA GLN A 7 10.023 6.867 -1.516 1.00 0.00 C ATOM 114 C GLN A 7 9.970 7.659 -0.192 1.00 0.00 C ATOM 115 O GLN A 7 10.897 8.416 0.107 1.00 0.00 O ATOM 116 CB GLN A 7 9.079 7.472 -2.572 1.00 0.00 C ATOM 117 CG GLN A 7 9.371 6.979 -4.002 1.00 0.00 C ATOM 118 CD GLN A 7 10.710 7.471 -4.554 1.00 0.00 C ATOM 119 OE1 GLN A 7 10.949 8.659 -4.733 1.00 0.00 O ATOM 120 NE2 GLN A 7 11.659 6.604 -4.837 1.00 0.00 N ATOM 0 H GLN A 7 8.937 5.117 -1.910 1.00 0.00 H new ATOM 0 HA GLN A 7 11.052 6.945 -1.868 1.00 0.00 H new ATOM 0 HB2 GLN A 7 8.049 7.225 -2.313 1.00 0.00 H new ATOM 0 HB3 GLN A 7 9.163 8.558 -2.545 1.00 0.00 H new ATOM 0 HG2 GLN A 7 9.361 5.889 -4.011 1.00 0.00 H new ATOM 0 HG3 GLN A 7 8.570 7.311 -4.663 1.00 0.00 H new ATOM 0 HE21 GLN A 7 11.496 5.606 -4.700 1.00 0.00 H new ATOM 0 HE22 GLN A 7 12.558 6.930 -5.193 1.00 0.00 H new ATOM 129 N SER A 8 8.930 7.463 0.629 1.00 0.00 N ATOM 130 CA SER A 8 8.819 8.052 1.975 1.00 0.00 C ATOM 131 C SER A 8 9.980 7.626 2.887 1.00 0.00 C ATOM 132 O SER A 8 10.652 8.476 3.479 1.00 0.00 O ATOM 133 CB SER A 8 7.467 7.680 2.597 1.00 0.00 C ATOM 134 OG SER A 8 7.309 8.282 3.873 1.00 0.00 O ATOM 0 H SER A 8 8.130 6.883 0.376 1.00 0.00 H new ATOM 0 HA SER A 8 8.878 9.136 1.874 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.660 8.000 1.938 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.392 6.597 2.691 1.00 0.00 H new ATOM 0 HG SER A 8 6.439 8.031 4.248 1.00 0.00 H new ATOM 140 N LYS A 9 10.271 6.318 2.952 1.00 0.00 N ATOM 141 CA LYS A 9 11.405 5.747 3.691 1.00 0.00 C ATOM 142 C LYS A 9 12.734 6.379 3.288 1.00 0.00 C ATOM 143 O LYS A 9 13.454 6.800 4.180 1.00 0.00 O ATOM 144 CB LYS A 9 11.446 4.213 3.564 1.00 0.00 C ATOM 145 CG LYS A 9 10.429 3.523 4.490 1.00 0.00 C ATOM 146 CD LYS A 9 10.521 1.996 4.347 1.00 0.00 C ATOM 147 CE LYS A 9 9.668 1.254 5.387 1.00 0.00 C ATOM 148 NZ LYS A 9 8.223 1.218 5.036 1.00 0.00 N1+ ATOM 0 H LYS A 9 9.709 5.610 2.479 1.00 0.00 H new ATOM 0 HA LYS A 9 11.249 5.986 4.743 1.00 0.00 H new ATOM 0 HB2 LYS A 9 11.243 3.931 2.531 1.00 0.00 H new ATOM 0 HB3 LYS A 9 12.449 3.858 3.801 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.618 3.809 5.525 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.421 3.857 4.246 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.199 1.708 3.346 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.561 1.687 4.448 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.037 0.233 5.489 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.788 1.735 6.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.697 0.720 5.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.863 2.190 4.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.098 0.719 4.132 1.00 0.00 H new ATOM 162 N ILE A 10 13.054 6.539 1.998 1.00 0.00 N ATOM 163 CA ILE A 10 14.309 7.183 1.543 1.00 0.00 C ATOM 164 C ILE A 10 14.492 8.577 2.167 1.00 0.00 C ATOM 165 O ILE A 10 15.565 8.862 2.708 1.00 0.00 O ATOM 166 CB ILE A 10 14.396 7.255 0.002 1.00 0.00 C ATOM 167 CG1 ILE A 10 14.403 5.856 -0.650 1.00 0.00 C ATOM 168 CG2 ILE A 10 15.669 7.993 -0.459 1.00 0.00 C ATOM 169 CD1 ILE A 10 14.038 5.916 -2.142 1.00 0.00 C ATOM 0 H ILE A 10 12.455 6.228 1.234 1.00 0.00 H new ATOM 0 HA ILE A 10 15.127 6.552 1.890 1.00 0.00 H new ATOM 0 HB ILE A 10 13.507 7.800 -0.315 1.00 0.00 H new ATOM 0 HG12 ILE A 10 15.390 5.407 -0.536 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.697 5.209 -0.129 1.00 0.00 H new ATOM 0 HG21 ILE A 10 15.697 8.025 -1.548 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.662 9.010 -0.067 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.549 7.467 -0.089 1.00 0.00 H new ATOM 0 HD11 ILE A 10 14.055 4.910 -2.561 1.00 0.00 H new ATOM 0 HD12 ILE A 10 13.040 6.340 -2.256 1.00 0.00 H new ATOM 0 HD13 ILE A 10 14.760 6.541 -2.668 1.00 0.00 H new ATOM 181 N ARG A 11 13.466 9.444 2.131 1.00 0.00 N ATOM 182 CA ARG A 11 13.507 10.791 2.748 1.00 0.00 C ATOM 183 C ARG A 11 13.759 10.774 4.268 1.00 0.00 C ATOM 184 O ARG A 11 14.324 11.733 4.792 1.00 0.00 O ATOM 185 CB ARG A 11 12.210 11.575 2.455 1.00 0.00 C ATOM 186 CG ARG A 11 12.218 12.430 1.176 1.00 0.00 C ATOM 187 CD ARG A 11 11.748 11.709 -0.089 1.00 0.00 C ATOM 188 NE ARG A 11 12.833 11.000 -0.795 1.00 0.00 N ATOM 189 CZ ARG A 11 12.708 10.424 -1.979 1.00 0.00 C ATOM 190 NH1 ARG A 11 11.561 10.376 -2.592 1.00 0.00 N1+ ATOM 191 NH2 ARG A 11 13.730 9.895 -2.586 1.00 0.00 N ATOM 0 H ARG A 11 12.579 9.234 1.673 1.00 0.00 H new ATOM 0 HA ARG A 11 14.360 11.290 2.287 1.00 0.00 H new ATOM 0 HB2 ARG A 11 11.386 10.865 2.389 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.002 12.227 3.304 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.583 13.301 1.336 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.230 12.799 1.010 1.00 0.00 H new ATOM 0 HD2 ARG A 11 10.969 10.994 0.177 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.297 12.435 -0.766 1.00 0.00 H new ATOM 0 HE ARG A 11 13.743 10.951 -0.338 1.00 0.00 H new ATOM 0 HH11 ARG A 11 10.734 10.788 -2.160 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.489 9.926 -3.505 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.651 9.919 -2.149 1.00 0.00 H new ATOM 0 HH22 ARG A 11 13.610 9.456 -3.499 1.00 0.00 H new ATOM 205 N ARG A 12 13.365 9.705 4.972 1.00 0.00 N ATOM 206 CA ARG A 12 13.586 9.479 6.417 1.00 0.00 C ATOM 207 C ARG A 12 14.935 8.814 6.713 1.00 0.00 C ATOM 208 O ARG A 12 15.652 9.251 7.610 1.00 0.00 O ATOM 209 CB ARG A 12 12.408 8.653 6.969 1.00 0.00 C ATOM 210 CG ARG A 12 11.148 9.525 7.140 1.00 0.00 C ATOM 211 CD ARG A 12 9.832 8.776 6.896 1.00 0.00 C ATOM 212 NE ARG A 12 9.670 7.582 7.746 1.00 0.00 N ATOM 213 CZ ARG A 12 8.605 6.803 7.798 1.00 0.00 C ATOM 214 NH1 ARG A 12 7.552 7.030 7.067 1.00 0.00 N1+ ATOM 215 NH2 ARG A 12 8.575 5.769 8.585 1.00 0.00 N ATOM 0 H ARG A 12 12.859 8.935 4.535 1.00 0.00 H new ATOM 0 HA ARG A 12 13.626 10.445 6.920 1.00 0.00 H new ATOM 0 HB2 ARG A 12 12.192 7.826 6.293 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.685 8.216 7.929 1.00 0.00 H new ATOM 0 HG2 ARG A 12 11.138 9.937 8.149 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.207 10.369 6.452 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.998 9.455 7.074 1.00 0.00 H new ATOM 0 HD3 ARG A 12 9.782 8.477 5.849 1.00 0.00 H new ATOM 0 HE ARG A 12 10.454 7.335 8.350 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.534 7.828 6.432 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.744 6.410 7.129 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.380 5.551 9.172 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.746 5.175 8.616 1.00 0.00 H new ATOM 229 N THR A 13 15.326 7.808 5.934 1.00 0.00 N ATOM 230 CA THR A 13 16.633 7.138 5.986 1.00 0.00 C ATOM 231 C THR A 13 17.783 8.110 5.723 1.00 0.00 C ATOM 232 O THR A 13 18.812 7.988 6.377 1.00 0.00 O ATOM 233 CB THR A 13 16.693 5.959 4.996 1.00 0.00 C ATOM 234 OG1 THR A 13 15.685 5.014 5.295 1.00 0.00 O ATOM 235 CG2 THR A 13 18.019 5.193 5.025 1.00 0.00 C ATOM 0 H THR A 13 14.717 7.417 5.216 1.00 0.00 H new ATOM 0 HA THR A 13 16.750 6.749 6.998 1.00 0.00 H new ATOM 0 HB THR A 13 16.565 6.413 4.013 1.00 0.00 H new ATOM 0 HG1 THR A 13 14.815 5.360 5.005 1.00 0.00 H new ATOM 0 HG21 THR A 13 17.985 4.378 4.301 1.00 0.00 H new ATOM 0 HG22 THR A 13 18.835 5.869 4.772 1.00 0.00 H new ATOM 0 HG23 THR A 13 18.182 4.785 6.023 1.00 0.00 H new ATOM 243 N ASN A 14 17.619 9.103 4.837 1.00 0.00 N ATOM 244 CA ASN A 14 18.630 10.138 4.565 1.00 0.00 C ATOM 245 C ASN A 14 19.180 10.801 5.849 1.00 0.00 C ATOM 246 O ASN A 14 20.353 10.579 6.157 1.00 0.00 O ATOM 247 CB ASN A 14 18.111 11.150 3.521 1.00 0.00 C ATOM 248 CG ASN A 14 18.578 10.808 2.117 1.00 0.00 C ATOM 249 OD1 ASN A 14 19.544 11.355 1.605 1.00 0.00 O ATOM 250 ND2 ASN A 14 17.927 9.882 1.455 1.00 0.00 N ATOM 0 H ASN A 14 16.770 9.212 4.282 1.00 0.00 H new ATOM 0 HA ASN A 14 19.496 9.643 4.125 1.00 0.00 H new ATOM 0 HB2 ASN A 14 17.021 11.170 3.546 1.00 0.00 H new ATOM 0 HB3 ASN A 14 18.454 12.151 3.784 1.00 0.00 H new ATOM 0 HD21 ASN A 14 18.227 9.620 0.516 1.00 0.00 H new ATOM 0 HD22 ASN A 14 17.121 9.424 1.879 1.00 0.00 H new ATOM 257 N PRO A 15 18.394 11.563 6.640 1.00 0.00 N ATOM 258 CA PRO A 15 18.885 12.160 7.881 1.00 0.00 C ATOM 259 C PRO A 15 19.336 11.109 8.906 1.00 0.00 C ATOM 260 O PRO A 15 20.395 11.285 9.502 1.00 0.00 O ATOM 261 CB PRO A 15 17.757 13.059 8.403 1.00 0.00 C ATOM 262 CG PRO A 15 16.500 12.508 7.735 1.00 0.00 C ATOM 263 CD PRO A 15 17.016 11.962 6.406 1.00 0.00 C ATOM 0 HA PRO A 15 19.785 12.747 7.697 1.00 0.00 H new ATOM 0 HB2 PRO A 15 17.683 13.015 9.490 1.00 0.00 H new ATOM 0 HB3 PRO A 15 17.924 14.103 8.137 1.00 0.00 H new ATOM 0 HG2 PRO A 15 16.035 11.727 8.337 1.00 0.00 H new ATOM 0 HG3 PRO A 15 15.750 13.285 7.586 1.00 0.00 H new ATOM 0 HD2 PRO A 15 16.416 11.115 6.074 1.00 0.00 H new ATOM 0 HD3 PRO A 15 16.957 12.720 5.625 1.00 0.00 H new ATOM 271 N ILE A 16 18.596 10.005 9.081 1.00 0.00 N ATOM 272 CA ILE A 16 18.911 8.921 10.038 1.00 0.00 C ATOM 273 C ILE A 16 20.275 8.250 9.751 1.00 0.00 C ATOM 274 O ILE A 16 20.980 7.849 10.681 1.00 0.00 O ATOM 275 CB ILE A 16 17.744 7.897 10.068 1.00 0.00 C ATOM 276 CG1 ILE A 16 16.476 8.556 10.670 1.00 0.00 C ATOM 277 CG2 ILE A 16 18.089 6.621 10.861 1.00 0.00 C ATOM 278 CD1 ILE A 16 15.199 7.712 10.549 1.00 0.00 C ATOM 0 H ILE A 16 17.741 9.832 8.552 1.00 0.00 H new ATOM 0 HA ILE A 16 19.012 9.361 11.030 1.00 0.00 H new ATOM 0 HB ILE A 16 17.560 7.597 9.036 1.00 0.00 H new ATOM 0 HG12 ILE A 16 16.658 8.767 11.724 1.00 0.00 H new ATOM 0 HG13 ILE A 16 16.311 9.514 10.177 1.00 0.00 H new ATOM 0 HG21 ILE A 16 17.236 5.942 10.847 1.00 0.00 H new ATOM 0 HG22 ILE A 16 18.950 6.131 10.406 1.00 0.00 H new ATOM 0 HG23 ILE A 16 18.326 6.886 11.892 1.00 0.00 H new ATOM 0 HD11 ILE A 16 14.363 8.250 10.996 1.00 0.00 H new ATOM 0 HD12 ILE A 16 14.987 7.522 9.497 1.00 0.00 H new ATOM 0 HD13 ILE A 16 15.339 6.764 11.068 1.00 0.00 H new ATOM 290 N PHE A 17 20.666 8.124 8.480 1.00 0.00 N ATOM 291 CA PHE A 17 21.948 7.557 8.049 1.00 0.00 C ATOM 292 C PHE A 17 23.078 8.603 7.995 1.00 0.00 C ATOM 293 O PHE A 17 24.222 8.281 8.315 1.00 0.00 O ATOM 294 CB PHE A 17 21.756 6.874 6.687 1.00 0.00 C ATOM 295 CG PHE A 17 22.973 6.129 6.173 1.00 0.00 C ATOM 296 CD1 PHE A 17 23.620 6.551 4.996 1.00 0.00 C ATOM 297 CD2 PHE A 17 23.458 5.003 6.867 1.00 0.00 C ATOM 298 CE1 PHE A 17 24.745 5.854 4.518 1.00 0.00 C ATOM 299 CE2 PHE A 17 24.587 4.310 6.392 1.00 0.00 C ATOM 300 CZ PHE A 17 25.230 4.735 5.217 1.00 0.00 C ATOM 0 H PHE A 17 20.082 8.422 7.699 1.00 0.00 H new ATOM 0 HA PHE A 17 22.262 6.823 8.791 1.00 0.00 H new ATOM 0 HB2 PHE A 17 20.923 6.174 6.761 1.00 0.00 H new ATOM 0 HB3 PHE A 17 21.473 7.629 5.954 1.00 0.00 H new ATOM 0 HD1 PHE A 17 23.252 7.412 4.458 1.00 0.00 H new ATOM 0 HD2 PHE A 17 22.962 4.670 7.767 1.00 0.00 H new ATOM 0 HE1 PHE A 17 25.236 6.179 3.613 1.00 0.00 H new ATOM 0 HE2 PHE A 17 24.959 3.451 6.931 1.00 0.00 H new ATOM 0 HZ PHE A 17 26.096 4.203 4.851 1.00 0.00 H new ATOM 310 N CYS A 18 22.783 9.856 7.628 1.00 0.00 N ATOM 311 CA CYS A 18 23.756 10.954 7.630 1.00 0.00 C ATOM 312 C CYS A 18 24.195 11.360 9.050 1.00 0.00 C ATOM 313 O CYS A 18 25.396 11.493 9.300 1.00 0.00 O ATOM 314 CB CYS A 18 23.181 12.158 6.870 1.00 0.00 C ATOM 315 SG CYS A 18 23.193 11.818 5.084 1.00 0.00 S ATOM 0 H CYS A 18 21.853 10.138 7.318 1.00 0.00 H new ATOM 0 HA CYS A 18 24.653 10.598 7.123 1.00 0.00 H new ATOM 0 HB2 CYS A 18 22.163 12.359 7.205 1.00 0.00 H new ATOM 0 HB3 CYS A 18 23.769 13.050 7.084 1.00 0.00 H new ATOM 0 HG CYS A 18 22.091 11.214 4.750 1.00 0.00 H new ATOM 321 N ILE A 19 23.247 11.554 9.978 1.00 0.00 N ATOM 322 CA ILE A 19 23.494 11.966 11.373 1.00 0.00 C ATOM 323 C ILE A 19 22.730 11.088 12.378 1.00 0.00 C ATOM 324 O ILE A 19 21.690 10.509 12.068 1.00 0.00 O ATOM 325 CB ILE A 19 23.234 13.485 11.580 1.00 0.00 C ATOM 326 CG1 ILE A 19 21.805 14.004 11.279 1.00 0.00 C ATOM 327 CG2 ILE A 19 24.225 14.300 10.729 1.00 0.00 C ATOM 328 CD1 ILE A 19 20.777 13.772 12.395 1.00 0.00 C ATOM 0 H ILE A 19 22.256 11.425 9.775 1.00 0.00 H new ATOM 0 HA ILE A 19 24.553 11.805 11.575 1.00 0.00 H new ATOM 0 HB ILE A 19 23.370 13.622 12.653 1.00 0.00 H new ATOM 0 HG12 ILE A 19 21.860 15.073 11.074 1.00 0.00 H new ATOM 0 HG13 ILE A 19 21.445 13.523 10.370 1.00 0.00 H new ATOM 0 HG21 ILE A 19 24.041 15.364 10.876 1.00 0.00 H new ATOM 0 HG22 ILE A 19 25.245 14.063 11.032 1.00 0.00 H new ATOM 0 HG23 ILE A 19 24.092 14.050 9.676 1.00 0.00 H new ATOM 0 HD11 ILE A 19 19.810 14.170 12.088 1.00 0.00 H new ATOM 0 HD12 ILE A 19 20.684 12.703 12.588 1.00 0.00 H new ATOM 0 HD13 ILE A 19 21.105 14.277 13.303 1.00 0.00 H new