USER MOD reduce.3.24.130724 H: found=0, std=0, add=396, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 394 hydrogens (9 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 FME CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -148:sc= 0.253 (180deg=-0.401) USER MOD Single : A 10 LYS NZ :NH3+ 157:sc= -0.0459 (180deg=-0.312) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -153:sc= -0.212 (180deg=-1.02) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 132:sc= -0.279 (180deg=-1.65!) USER MOD Single : A 22 GLN : amide:sc= -1.51 X(o=-1.5,f=-2) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 34 ASN : amide:sc= -0.216 K(o=-0.22,f=-0.83) USER MOD Single : A 35 LYS NZ :NH3+ 171:sc=-0.00894 (180deg=-0.188) USER MOD Single : A 41 LYS NZ :NH3+ -153:sc=-0.00495 (180deg=-0.436) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HD1:sc= -0.308 K(o=-0.31,f=-1.2) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 6.943 -3.399 -5.599 1.00 10.53 N HETATM 2 CN FME A 1 7.421 -3.633 -4.320 1.00 23.15 C HETATM 3 O1 FME A 1 7.715 -2.759 -3.538 1.00 35.40 O HETATM 4 CA FME A 1 6.543 -2.005 -5.910 1.00 44.22 C HETATM 5 CB FME A 1 6.268 -1.804 -7.418 1.00 41.32 C HETATM 6 CG FME A 1 5.481 -0.525 -7.762 1.00 44.31 C HETATM 7 SD FME A 1 3.697 -0.905 -7.744 1.00 54.02 S HETATM 8 CE FME A 1 3.079 0.767 -8.089 1.00 64.31 C HETATM 9 C FME A 1 5.451 -1.475 -4.983 1.00 11.23 C HETATM 10 O FME A 1 4.355 -2.027 -4.888 1.00 44.51 O HETATM 0 HG3 FME A 1 5.706 0.261 -7.041 1.00 44.31 H new HETATM 0 HG2 FME A 1 5.777 -0.153 -8.743 1.00 44.31 H new HETATM 0 HE3 FME A 1 1.990 0.753 -8.121 1.00 64.31 H new HETATM 0 HE2 FME A 1 3.410 1.447 -7.304 1.00 64.31 H new HETATM 0 HE1 FME A 1 3.465 1.107 -9.050 1.00 64.31 H new HETATM 0 HCN FME A 1 7.539 -4.668 -3.999 1.00 23.15 H new HETATM 0 HB3 FME A 1 7.220 -1.782 -7.948 1.00 41.32 H new HETATM 0 HB2 FME A 1 5.715 -2.666 -7.791 1.00 41.32 H new HETATM 0 HA FME A 1 7.400 -1.368 -5.692 1.00 44.22 H new HETATM 0 H FME A 1 6.870 -4.146 -6.290 1.00 10.53 H new ATOM 20 N GLY A 2 5.765 -0.370 -4.312 1.00 72.14 N ATOM 21 CA GLY A 2 4.807 0.251 -3.416 1.00 40.24 C ATOM 22 C GLY A 2 5.477 1.021 -2.296 1.00 13.24 C ATOM 23 O GLY A 2 5.142 2.178 -2.042 1.00 44.23 O ATOM 0 H GLY A 2 6.665 0.106 -4.373 1.00 72.14 H new ATOM 0 HA2 GLY A 2 4.167 0.926 -3.984 1.00 40.24 H new ATOM 0 HA3 GLY A 2 4.162 -0.517 -2.990 1.00 40.24 H new ATOM 27 N ALA A 3 6.424 0.378 -1.621 1.00 71.42 N ATOM 28 CA ALA A 3 7.142 1.010 -0.521 1.00 62.45 C ATOM 29 C ALA A 3 8.550 1.414 -0.946 1.00 21.44 C ATOM 30 O ALA A 3 9.067 2.443 -0.512 1.00 4.50 O ATOM 31 CB ALA A 3 7.198 0.076 0.678 1.00 32.34 C ATOM 0 H ALA A 3 6.712 -0.581 -1.817 1.00 71.42 H new ATOM 0 HA ALA A 3 6.602 1.914 -0.238 1.00 62.45 H new ATOM 0 HB1 ALA A 3 7.737 0.561 1.492 1.00 32.34 H new ATOM 0 HB2 ALA A 3 6.185 -0.160 1.003 1.00 32.34 H new ATOM 0 HB3 ALA A 3 7.713 -0.844 0.399 1.00 32.34 H new ATOM 37 N ILE A 4 9.165 0.596 -1.794 1.00 52.40 N ATOM 38 CA ILE A 4 10.513 0.870 -2.276 1.00 72.22 C ATOM 39 C ILE A 4 10.495 1.892 -3.408 1.00 2.15 C ATOM 40 O ILE A 4 11.458 2.633 -3.603 1.00 12.41 O ATOM 41 CB ILE A 4 11.205 -0.414 -2.770 1.00 61.14 C ATOM 42 CG1 ILE A 4 11.040 -1.536 -1.744 1.00 31.35 C ATOM 43 CG2 ILE A 4 12.679 -0.150 -3.042 1.00 74.33 C ATOM 44 CD1 ILE A 4 11.583 -1.188 -0.375 1.00 70.24 C ATOM 0 H ILE A 4 8.751 -0.261 -2.161 1.00 52.40 H new ATOM 0 HA ILE A 4 11.074 1.275 -1.433 1.00 72.22 H new ATOM 0 HB ILE A 4 10.734 -0.727 -3.702 1.00 61.14 H new ATOM 0 HG12 ILE A 4 9.982 -1.783 -1.654 1.00 31.35 H new ATOM 0 HG13 ILE A 4 11.546 -2.429 -2.110 1.00 31.35 H new ATOM 0 HG21 ILE A 4 13.155 -1.067 -3.390 1.00 74.33 H new ATOM 0 HG22 ILE A 4 12.776 0.622 -3.806 1.00 74.33 H new ATOM 0 HG23 ILE A 4 13.164 0.184 -2.125 1.00 74.33 H new ATOM 0 HD11 ILE A 4 11.432 -2.030 0.301 1.00 70.24 H new ATOM 0 HD12 ILE A 4 12.648 -0.970 -0.451 1.00 70.24 H new ATOM 0 HD13 ILE A 4 11.060 -0.313 0.012 1.00 70.24 H new ATOM 56 N ALA A 5 9.393 1.927 -4.149 1.00 71.01 N ATOM 57 CA ALA A 5 9.248 2.861 -5.259 1.00 12.14 C ATOM 58 C ALA A 5 9.484 4.297 -4.802 1.00 31.30 C ATOM 59 O ALA A 5 9.883 5.153 -5.592 1.00 32.03 O ATOM 60 CB ALA A 5 7.869 2.725 -5.886 1.00 75.23 C ATOM 0 H ALA A 5 8.587 1.319 -4.001 1.00 71.01 H new ATOM 0 HA ALA A 5 10.001 2.617 -6.008 1.00 12.14 H new ATOM 0 HB1 ALA A 5 7.775 3.428 -6.713 1.00 75.23 H new ATOM 0 HB2 ALA A 5 7.737 1.709 -6.257 1.00 75.23 H new ATOM 0 HB3 ALA A 5 7.106 2.941 -5.138 1.00 75.23 H new ATOM 66 N LYS A 6 9.234 4.554 -3.523 1.00 4.34 N ATOM 67 CA LYS A 6 9.420 5.886 -2.959 1.00 41.45 C ATOM 68 C LYS A 6 10.838 6.390 -3.210 1.00 12.20 C ATOM 69 O LYS A 6 11.056 7.585 -3.417 1.00 33.24 O ATOM 70 CB LYS A 6 9.131 5.872 -1.457 1.00 15.22 C ATOM 71 CG LYS A 6 7.668 5.634 -1.121 1.00 64.04 C ATOM 72 CD LYS A 6 7.320 6.162 0.260 1.00 22.54 C ATOM 73 CE LYS A 6 7.972 5.330 1.355 1.00 40.41 C ATOM 74 NZ LYS A 6 7.298 4.014 1.528 1.00 73.04 N ATOM 0 H LYS A 6 8.902 3.857 -2.857 1.00 4.34 H new ATOM 0 HA LYS A 6 8.720 6.562 -3.451 1.00 41.45 H new ATOM 0 HB2 LYS A 6 9.734 5.095 -0.987 1.00 15.22 H new ATOM 0 HB3 LYS A 6 9.444 6.823 -1.026 1.00 15.22 H new ATOM 0 HG2 LYS A 6 7.039 6.120 -1.867 1.00 64.04 H new ATOM 0 HG3 LYS A 6 7.452 4.567 -1.169 1.00 64.04 H new ATOM 0 HD2 LYS A 6 7.645 7.199 0.347 1.00 22.54 H new ATOM 0 HD3 LYS A 6 6.238 6.155 0.392 1.00 22.54 H new ATOM 0 HE2 LYS A 6 9.023 5.171 1.113 1.00 40.41 H new ATOM 0 HE3 LYS A 6 7.942 5.880 2.296 1.00 40.41 H new ATOM 0 HZ1 LYS A 6 7.355 3.723 2.525 1.00 73.04 H new ATOM 0 HZ2 LYS A 6 6.300 4.096 1.248 1.00 73.04 H new ATOM 0 HZ3 LYS A 6 7.767 3.303 0.932 1.00 73.04 H new ATOM 88 N LEU A 7 11.799 5.473 -3.192 1.00 35.03 N ATOM 89 CA LEU A 7 13.196 5.824 -3.419 1.00 1.24 C ATOM 90 C LEU A 7 13.529 5.800 -4.907 1.00 11.50 C ATOM 91 O LEU A 7 14.453 6.478 -5.358 1.00 73.53 O ATOM 92 CB LEU A 7 14.114 4.861 -2.664 1.00 34.42 C ATOM 93 CG LEU A 7 13.975 4.855 -1.141 1.00 54.41 C ATOM 94 CD1 LEU A 7 13.899 6.277 -0.607 1.00 52.41 C ATOM 95 CD2 LEU A 7 12.748 4.060 -0.720 1.00 74.33 C ATOM 0 H LEU A 7 11.636 4.480 -3.022 1.00 35.03 H new ATOM 0 HA LEU A 7 13.355 6.836 -3.046 1.00 1.24 H new ATOM 0 HB2 LEU A 7 13.927 3.851 -3.030 1.00 34.42 H new ATOM 0 HB3 LEU A 7 15.147 5.105 -2.913 1.00 34.42 H new ATOM 0 HG LEU A 7 14.857 4.375 -0.717 1.00 54.41 H new ATOM 0 HD11 LEU A 7 13.800 6.253 0.478 1.00 52.41 H new ATOM 0 HD12 LEU A 7 14.807 6.816 -0.877 1.00 52.41 H new ATOM 0 HD13 LEU A 7 13.035 6.782 -1.039 1.00 52.41 H new ATOM 0 HD21 LEU A 7 12.665 4.067 0.367 1.00 74.33 H new ATOM 0 HD22 LEU A 7 11.856 4.511 -1.155 1.00 74.33 H new ATOM 0 HD23 LEU A 7 12.843 3.032 -1.070 1.00 74.33 H new ATOM 107 N VAL A 8 12.768 5.018 -5.666 1.00 23.42 N ATOM 108 CA VAL A 8 12.980 4.908 -7.104 1.00 51.12 C ATOM 109 C VAL A 8 12.714 6.237 -7.802 1.00 14.34 C ATOM 110 O VAL A 8 13.637 6.894 -8.282 1.00 30.12 O ATOM 111 CB VAL A 8 12.076 3.826 -7.724 1.00 20.34 C ATOM 112 CG1 VAL A 8 12.265 3.771 -9.232 1.00 22.11 C ATOM 113 CG2 VAL A 8 12.359 2.471 -7.093 1.00 22.31 C ATOM 0 H VAL A 8 11.999 4.451 -5.309 1.00 23.42 H new ATOM 0 HA VAL A 8 14.023 4.627 -7.249 1.00 51.12 H new ATOM 0 HB VAL A 8 11.037 4.086 -7.522 1.00 20.34 H new ATOM 0 HG11 VAL A 8 11.618 3.001 -9.652 1.00 22.11 H new ATOM 0 HG12 VAL A 8 12.008 4.737 -9.666 1.00 22.11 H new ATOM 0 HG13 VAL A 8 13.305 3.536 -9.460 1.00 22.11 H new ATOM 0 HG21 VAL A 8 11.712 1.718 -7.543 1.00 22.31 H new ATOM 0 HG22 VAL A 8 13.401 2.201 -7.262 1.00 22.31 H new ATOM 0 HG23 VAL A 8 12.167 2.521 -6.021 1.00 22.31 H new ATOM 123 N ALA A 9 11.444 6.628 -7.853 1.00 45.41 N ATOM 124 CA ALA A 9 11.056 7.881 -8.490 1.00 23.14 C ATOM 125 C ALA A 9 11.873 9.049 -7.947 1.00 63.30 C ATOM 126 O ALA A 9 12.121 10.027 -8.652 1.00 1.31 O ATOM 127 CB ALA A 9 9.570 8.136 -8.289 1.00 52.23 C ATOM 0 H ALA A 9 10.667 6.095 -7.461 1.00 45.41 H new ATOM 0 HA ALA A 9 11.258 7.795 -9.558 1.00 23.14 H new ATOM 0 HB1 ALA A 9 9.294 9.075 -8.769 1.00 52.23 H new ATOM 0 HB2 ALA A 9 8.998 7.320 -8.731 1.00 52.23 H new ATOM 0 HB3 ALA A 9 9.352 8.196 -7.223 1.00 52.23 H new ATOM 133 N LYS A 10 12.289 8.940 -6.690 1.00 1.13 N ATOM 134 CA LYS A 10 13.079 9.986 -6.052 1.00 10.54 C ATOM 135 C LYS A 10 14.513 9.980 -6.573 1.00 15.34 C ATOM 136 O LYS A 10 14.915 10.871 -7.321 1.00 63.24 O ATOM 137 CB LYS A 10 13.076 9.801 -4.532 1.00 44.15 C ATOM 138 CG LYS A 10 11.957 10.551 -3.830 1.00 65.42 C ATOM 139 CD LYS A 10 12.405 11.084 -2.480 1.00 5.12 C ATOM 140 CE LYS A 10 12.920 12.511 -2.587 1.00 44.22 C ATOM 141 NZ LYS A 10 11.827 13.473 -2.899 1.00 44.25 N ATOM 0 H LYS A 10 12.092 8.137 -6.093 1.00 1.13 H new ATOM 0 HA LYS A 10 12.627 10.947 -6.296 1.00 10.54 H new ATOM 0 HB2 LYS A 10 12.989 8.739 -4.304 1.00 44.15 H new ATOM 0 HB3 LYS A 10 14.033 10.136 -4.132 1.00 44.15 H new ATOM 0 HG2 LYS A 10 11.623 11.378 -4.456 1.00 65.42 H new ATOM 0 HG3 LYS A 10 11.102 9.888 -3.695 1.00 65.42 H new ATOM 0 HD2 LYS A 10 11.571 11.049 -1.779 1.00 5.12 H new ATOM 0 HD3 LYS A 10 13.188 10.443 -2.076 1.00 5.12 H new ATOM 0 HE2 LYS A 10 13.398 12.796 -1.650 1.00 44.22 H new ATOM 0 HE3 LYS A 10 13.683 12.564 -3.363 1.00 44.22 H new ATOM 0 HZ1 LYS A 10 12.105 14.426 -2.590 1.00 44.25 H new ATOM 0 HZ2 LYS A 10 11.652 13.479 -3.924 1.00 44.25 H new ATOM 0 HZ3 LYS A 10 10.960 13.187 -2.401 1.00 44.25 H new ATOM 155 N PHE A 11 15.278 8.970 -6.173 1.00 41.21 N ATOM 156 CA PHE A 11 16.667 8.848 -6.600 1.00 40.14 C ATOM 157 C PHE A 11 16.755 8.231 -7.993 1.00 23.50 C ATOM 158 O PHE A 11 17.022 8.922 -8.975 1.00 21.11 O ATOM 159 CB PHE A 11 17.457 7.999 -5.603 1.00 21.15 C ATOM 160 CG PHE A 11 17.712 8.692 -4.295 1.00 10.51 C ATOM 161 CD1 PHE A 11 18.411 9.888 -4.255 1.00 15.44 C ATOM 162 CD2 PHE A 11 17.253 8.149 -3.106 1.00 74.01 C ATOM 163 CE1 PHE A 11 18.647 10.528 -3.053 1.00 1.24 C ATOM 164 CE2 PHE A 11 17.486 8.784 -1.901 1.00 13.50 C ATOM 165 CZ PHE A 11 18.183 9.976 -1.875 1.00 1.25 C ATOM 0 H PHE A 11 14.960 8.224 -5.554 1.00 41.21 H new ATOM 0 HA PHE A 11 17.099 9.848 -6.636 1.00 40.14 H new ATOM 0 HB2 PHE A 11 16.913 7.074 -5.415 1.00 21.15 H new ATOM 0 HB3 PHE A 11 18.412 7.722 -6.050 1.00 21.15 H new ATOM 0 HD1 PHE A 11 18.775 10.325 -5.173 1.00 15.44 H new ATOM 0 HD2 PHE A 11 16.706 7.218 -3.121 1.00 74.01 H new ATOM 0 HE1 PHE A 11 19.194 11.459 -3.035 1.00 1.24 H new ATOM 0 HE2 PHE A 11 17.124 8.349 -0.981 1.00 13.50 H new ATOM 0 HZ PHE A 11 18.365 10.476 -0.935 1.00 1.25 H new ATOM 175 N GLY A 12 16.529 6.922 -8.069 1.00 44.42 N ATOM 176 CA GLY A 12 16.589 6.233 -9.345 1.00 34.54 C ATOM 177 C GLY A 12 16.519 4.726 -9.193 1.00 31.03 C ATOM 178 O GLY A 12 16.956 4.177 -8.181 1.00 75.22 O ATOM 0 H GLY A 12 16.306 6.328 -7.271 1.00 44.42 H new ATOM 0 HA2 GLY A 12 15.766 6.570 -9.976 1.00 34.54 H new ATOM 0 HA3 GLY A 12 17.514 6.501 -9.856 1.00 34.54 H new ATOM 182 N TRP A 13 15.967 4.057 -10.198 1.00 64.34 N ATOM 183 CA TRP A 13 15.840 2.604 -10.171 1.00 24.10 C ATOM 184 C TRP A 13 17.177 1.947 -9.843 1.00 35.21 C ATOM 185 O TRP A 13 17.308 1.205 -8.869 1.00 1.42 O ATOM 186 CB TRP A 13 15.322 2.091 -11.516 1.00 5.23 C ATOM 187 CG TRP A 13 14.009 1.376 -11.413 1.00 1.41 C ATOM 188 CD1 TRP A 13 12.965 1.451 -12.290 1.00 15.15 C ATOM 189 CD2 TRP A 13 13.600 0.480 -10.374 1.00 2.32 C ATOM 190 NE1 TRP A 13 11.931 0.655 -11.858 1.00 12.52 N ATOM 191 CE2 TRP A 13 12.296 0.049 -10.685 1.00 61.55 C ATOM 192 CE3 TRP A 13 14.209 -0.001 -9.212 1.00 3.11 C ATOM 193 CZ2 TRP A 13 11.593 -0.839 -9.876 1.00 31.43 C ATOM 194 CZ3 TRP A 13 13.510 -0.882 -8.409 1.00 50.12 C ATOM 195 CH2 TRP A 13 12.213 -1.294 -8.744 1.00 64.51 C ATOM 0 H TRP A 13 15.600 4.497 -11.042 1.00 64.34 H new ATOM 0 HA TRP A 13 15.126 2.341 -9.391 1.00 24.10 H new ATOM 0 HB2 TRP A 13 15.217 2.932 -12.201 1.00 5.23 H new ATOM 0 HB3 TRP A 13 16.061 1.417 -11.949 1.00 5.23 H new ATOM 0 HD1 TRP A 13 12.953 2.048 -13.190 1.00 15.15 H new ATOM 0 HE1 TRP A 13 11.037 0.535 -12.334 1.00 12.52 H new ATOM 0 HE3 TRP A 13 15.208 0.310 -8.946 1.00 3.11 H new ATOM 0 HZ2 TRP A 13 10.593 -1.158 -10.133 1.00 31.43 H new ATOM 0 HZ3 TRP A 13 13.971 -1.259 -7.508 1.00 50.12 H new ATOM 0 HH2 TRP A 13 11.693 -1.984 -8.096 1.00 64.51 H new ATOM 206 N PRO A 14 18.193 2.223 -10.673 1.00 40.22 N ATOM 207 CA PRO A 14 19.538 1.669 -10.490 1.00 73.24 C ATOM 208 C PRO A 14 20.245 2.253 -9.272 1.00 51.24 C ATOM 209 O PRO A 14 21.332 1.809 -8.902 1.00 42.33 O ATOM 210 CB PRO A 14 20.265 2.072 -11.776 1.00 21.55 C ATOM 211 CG PRO A 14 19.546 3.285 -12.254 1.00 14.23 C ATOM 212 CD PRO A 14 18.108 3.099 -11.854 1.00 70.43 C ATOM 0 HA PRO A 14 19.516 0.593 -10.316 1.00 73.24 H new ATOM 0 HB2 PRO A 14 21.317 2.285 -11.586 1.00 21.55 H new ATOM 0 HB3 PRO A 14 20.230 1.274 -12.517 1.00 21.55 H new ATOM 0 HG2 PRO A 14 19.962 4.187 -11.806 1.00 14.23 H new ATOM 0 HG3 PRO A 14 19.640 3.394 -13.335 1.00 14.23 H new ATOM 0 HD2 PRO A 14 17.631 4.050 -11.616 1.00 70.43 H new ATOM 0 HD3 PRO A 14 17.525 2.641 -12.653 1.00 70.43 H new ATOM 220 N ILE A 15 19.621 3.250 -8.654 1.00 22.04 N ATOM 221 CA ILE A 15 20.191 3.893 -7.476 1.00 41.33 C ATOM 222 C ILE A 15 19.648 3.273 -6.194 1.00 20.24 C ATOM 223 O ILE A 15 20.275 3.355 -5.137 1.00 50.24 O ATOM 224 CB ILE A 15 19.900 5.406 -7.465 1.00 21.41 C ATOM 225 CG1 ILE A 15 20.492 6.070 -8.710 1.00 12.45 C ATOM 226 CG2 ILE A 15 20.459 6.043 -6.201 1.00 75.13 C ATOM 227 CD1 ILE A 15 21.998 5.957 -8.797 1.00 14.31 C ATOM 0 H ILE A 15 18.721 3.630 -8.949 1.00 22.04 H new ATOM 0 HA ILE A 15 21.269 3.738 -7.523 1.00 41.33 H new ATOM 0 HB ILE A 15 18.820 5.554 -7.476 1.00 21.41 H new ATOM 0 HG12 ILE A 15 20.050 5.618 -9.598 1.00 12.45 H new ATOM 0 HG13 ILE A 15 20.214 7.124 -8.717 1.00 12.45 H new ATOM 0 HG21 ILE A 15 20.246 7.112 -6.207 1.00 75.13 H new ATOM 0 HG22 ILE A 15 19.995 5.586 -5.327 1.00 75.13 H new ATOM 0 HG23 ILE A 15 21.537 5.888 -6.162 1.00 75.13 H new ATOM 0 HD11 ILE A 15 22.348 6.450 -9.704 1.00 14.31 H new ATOM 0 HD12 ILE A 15 22.450 6.435 -7.927 1.00 14.31 H new ATOM 0 HD13 ILE A 15 22.283 4.905 -8.822 1.00 14.31 H new ATOM 239 N VAL A 16 18.478 2.649 -6.293 1.00 42.34 N ATOM 240 CA VAL A 16 17.851 2.011 -5.142 1.00 42.40 C ATOM 241 C VAL A 16 18.205 0.530 -5.075 1.00 34.05 C ATOM 242 O VAL A 16 18.235 -0.064 -3.997 1.00 22.24 O ATOM 243 CB VAL A 16 16.319 2.161 -5.183 1.00 12.11 C ATOM 244 CG1 VAL A 16 15.919 3.616 -4.992 1.00 10.24 C ATOM 245 CG2 VAL A 16 15.765 1.615 -6.490 1.00 63.04 C ATOM 0 H VAL A 16 17.945 2.572 -7.159 1.00 42.34 H new ATOM 0 HA VAL A 16 18.234 2.513 -4.253 1.00 42.40 H new ATOM 0 HB VAL A 16 15.893 1.582 -4.364 1.00 12.11 H new ATOM 0 HG11 VAL A 16 14.833 3.702 -5.024 1.00 10.24 H new ATOM 0 HG12 VAL A 16 16.283 3.970 -4.027 1.00 10.24 H new ATOM 0 HG13 VAL A 16 16.354 4.220 -5.788 1.00 10.24 H new ATOM 0 HG21 VAL A 16 14.681 1.729 -6.502 1.00 63.04 H new ATOM 0 HG22 VAL A 16 16.197 2.165 -7.326 1.00 63.04 H new ATOM 0 HG23 VAL A 16 16.020 0.559 -6.580 1.00 63.04 H new ATOM 255 N LYS A 17 18.472 -0.062 -6.234 1.00 33.34 N ATOM 256 CA LYS A 17 18.825 -1.475 -6.308 1.00 2.11 C ATOM 257 C LYS A 17 20.099 -1.759 -5.519 1.00 21.24 C ATOM 258 O LYS A 17 20.277 -2.852 -4.979 1.00 42.44 O ATOM 259 CB LYS A 17 19.011 -1.899 -7.767 1.00 30.25 C ATOM 260 CG LYS A 17 17.709 -1.990 -8.544 1.00 44.11 C ATOM 261 CD LYS A 17 17.061 -3.355 -8.389 1.00 20.33 C ATOM 262 CE LYS A 17 16.106 -3.387 -7.205 1.00 72.44 C ATOM 263 NZ LYS A 17 15.058 -4.434 -7.366 1.00 44.44 N ATOM 0 H LYS A 17 18.451 0.415 -7.135 1.00 33.34 H new ATOM 0 HA LYS A 17 18.011 -2.051 -5.869 1.00 2.11 H new ATOM 0 HB2 LYS A 17 19.671 -1.187 -8.262 1.00 30.25 H new ATOM 0 HB3 LYS A 17 19.509 -2.868 -7.794 1.00 30.25 H new ATOM 0 HG2 LYS A 17 17.022 -1.219 -8.196 1.00 44.11 H new ATOM 0 HG3 LYS A 17 17.900 -1.795 -9.599 1.00 44.11 H new ATOM 0 HD2 LYS A 17 16.520 -3.608 -9.301 1.00 20.33 H new ATOM 0 HD3 LYS A 17 17.833 -4.113 -8.256 1.00 20.33 H new ATOM 0 HE2 LYS A 17 16.668 -3.573 -6.290 1.00 72.44 H new ATOM 0 HE3 LYS A 17 15.631 -2.412 -7.095 1.00 72.44 H new ATOM 0 HZ1 LYS A 17 14.427 -4.424 -6.539 1.00 44.44 H new ATOM 0 HZ2 LYS A 17 14.505 -4.242 -8.226 1.00 44.44 H new ATOM 0 HZ3 LYS A 17 15.509 -5.368 -7.446 1.00 44.44 H new ATOM 277 N LYS A 18 20.983 -0.769 -5.453 1.00 54.13 N ATOM 278 CA LYS A 18 22.239 -0.911 -4.728 1.00 3.35 C ATOM 279 C LYS A 18 22.011 -0.825 -3.222 1.00 33.01 C ATOM 280 O LYS A 18 22.635 -1.551 -2.447 1.00 52.42 O ATOM 281 CB LYS A 18 23.230 0.170 -5.166 1.00 10.20 C ATOM 282 CG LYS A 18 24.526 0.165 -4.373 1.00 55.52 C ATOM 283 CD LYS A 18 25.716 0.517 -5.249 1.00 25.11 C ATOM 284 CE LYS A 18 25.729 1.995 -5.606 1.00 11.53 C ATOM 285 NZ LYS A 18 24.841 2.294 -6.763 1.00 51.22 N ATOM 0 H LYS A 18 20.852 0.141 -5.894 1.00 54.13 H new ATOM 0 HA LYS A 18 22.654 -1.892 -4.960 1.00 3.35 H new ATOM 0 HB2 LYS A 18 23.460 0.034 -6.223 1.00 10.20 H new ATOM 0 HB3 LYS A 18 22.757 1.147 -5.066 1.00 10.20 H new ATOM 0 HG2 LYS A 18 24.454 0.878 -3.552 1.00 55.52 H new ATOM 0 HG3 LYS A 18 24.678 -0.819 -3.929 1.00 55.52 H new ATOM 0 HD2 LYS A 18 26.639 0.259 -4.731 1.00 25.11 H new ATOM 0 HD3 LYS A 18 25.686 -0.078 -6.162 1.00 25.11 H new ATOM 0 HE2 LYS A 18 25.410 2.580 -4.743 1.00 11.53 H new ATOM 0 HE3 LYS A 18 26.748 2.303 -5.841 1.00 11.53 H new ATOM 0 HZ1 LYS A 18 25.191 3.138 -7.260 1.00 51.22 H new ATOM 0 HZ2 LYS A 18 24.837 1.484 -7.416 1.00 51.22 H new ATOM 0 HZ3 LYS A 18 23.874 2.469 -6.422 1.00 51.22 H new ATOM 299 N TYR A 19 21.112 0.064 -2.814 1.00 41.23 N ATOM 300 CA TYR A 19 20.802 0.245 -1.401 1.00 70.11 C ATOM 301 C TYR A 19 19.475 -0.419 -1.045 1.00 65.52 C ATOM 302 O TYR A 19 18.785 0.004 -0.118 1.00 22.24 O ATOM 303 CB TYR A 19 20.748 1.734 -1.055 1.00 63.05 C ATOM 304 CG TYR A 19 22.037 2.470 -1.345 1.00 23.55 C ATOM 305 CD1 TYR A 19 22.369 2.848 -2.640 1.00 34.41 C ATOM 306 CD2 TYR A 19 22.924 2.786 -0.323 1.00 21.42 C ATOM 307 CE1 TYR A 19 23.546 3.519 -2.909 1.00 54.30 C ATOM 308 CE2 TYR A 19 24.102 3.458 -0.582 1.00 44.24 C ATOM 309 CZ TYR A 19 24.409 3.823 -1.877 1.00 32.30 C ATOM 310 OH TYR A 19 25.582 4.492 -2.140 1.00 23.52 O ATOM 0 H TYR A 19 20.585 0.671 -3.442 1.00 41.23 H new ATOM 0 HA TYR A 19 21.593 -0.228 -0.819 1.00 70.11 H new ATOM 0 HB2 TYR A 19 19.939 2.200 -1.617 1.00 63.05 H new ATOM 0 HB3 TYR A 19 20.506 1.844 0.002 1.00 63.05 H new ATOM 0 HD1 TYR A 19 21.695 2.613 -3.451 1.00 34.41 H new ATOM 0 HD2 TYR A 19 22.688 2.501 0.692 1.00 21.42 H new ATOM 0 HE1 TYR A 19 23.789 3.804 -3.922 1.00 54.30 H new ATOM 0 HE2 TYR A 19 24.780 3.697 0.224 1.00 44.24 H new ATOM 0 HH TYR A 19 26.075 4.629 -1.304 1.00 23.52 H new ATOM 320 N TYR A 20 19.126 -1.463 -1.789 1.00 20.11 N ATOM 321 CA TYR A 20 17.882 -2.186 -1.554 1.00 71.34 C ATOM 322 C TYR A 20 18.049 -3.209 -0.435 1.00 11.04 C ATOM 323 O TYR A 20 17.105 -3.912 -0.073 1.00 61.13 O ATOM 324 CB TYR A 20 17.425 -2.886 -2.835 1.00 61.35 C ATOM 325 CG TYR A 20 16.068 -3.541 -2.717 1.00 35.34 C ATOM 326 CD1 TYR A 20 15.094 -3.020 -1.873 1.00 4.41 C ATOM 327 CD2 TYR A 20 15.758 -4.682 -3.447 1.00 1.01 C ATOM 328 CE1 TYR A 20 13.853 -3.615 -1.760 1.00 51.14 C ATOM 329 CE2 TYR A 20 14.519 -5.283 -3.342 1.00 32.02 C ATOM 330 CZ TYR A 20 13.570 -4.746 -2.497 1.00 53.02 C ATOM 331 OH TYR A 20 12.334 -5.343 -2.389 1.00 5.43 O ATOM 0 H TYR A 20 19.687 -1.827 -2.559 1.00 20.11 H new ATOM 0 HA TYR A 20 17.124 -1.464 -1.251 1.00 71.34 H new ATOM 0 HB2 TYR A 20 17.399 -2.159 -3.647 1.00 61.35 H new ATOM 0 HB3 TYR A 20 18.161 -3.642 -3.108 1.00 61.35 H new ATOM 0 HD1 TYR A 20 15.312 -2.134 -1.295 1.00 4.41 H new ATOM 0 HD2 TYR A 20 16.499 -5.106 -4.108 1.00 1.01 H new ATOM 0 HE1 TYR A 20 13.108 -3.197 -1.099 1.00 51.14 H new ATOM 0 HE2 TYR A 20 14.294 -6.168 -3.918 1.00 32.02 H new ATOM 0 HH TYR A 20 12.297 -6.128 -2.975 1.00 5.43 H new ATOM 341 N LYS A 21 19.258 -3.286 0.112 1.00 54.21 N ATOM 342 CA LYS A 21 19.551 -4.220 1.192 1.00 3.23 C ATOM 343 C LYS A 21 19.489 -3.522 2.547 1.00 4.31 C ATOM 344 O LYS A 21 19.601 -4.164 3.591 1.00 0.51 O ATOM 345 CB LYS A 21 20.934 -4.845 0.992 1.00 75.33 C ATOM 346 CG LYS A 21 21.133 -5.450 -0.387 1.00 61.32 C ATOM 347 CD LYS A 21 20.381 -6.762 -0.535 1.00 34.12 C ATOM 348 CE LYS A 21 21.197 -7.935 -0.012 1.00 53.54 C ATOM 349 NZ LYS A 21 20.989 -8.149 1.446 1.00 35.04 N ATOM 0 H LYS A 21 20.051 -2.712 -0.176 1.00 54.21 H new ATOM 0 HA LYS A 21 18.797 -5.007 1.173 1.00 3.23 H new ATOM 0 HB2 LYS A 21 21.696 -4.083 1.159 1.00 75.33 H new ATOM 0 HB3 LYS A 21 21.086 -5.619 1.745 1.00 75.33 H new ATOM 0 HG2 LYS A 21 20.792 -4.747 -1.146 1.00 61.32 H new ATOM 0 HG3 LYS A 21 22.196 -5.617 -0.562 1.00 61.32 H new ATOM 0 HD2 LYS A 21 19.437 -6.704 0.006 1.00 34.12 H new ATOM 0 HD3 LYS A 21 20.137 -6.926 -1.585 1.00 34.12 H new ATOM 0 HE2 LYS A 21 20.922 -8.839 -0.555 1.00 53.54 H new ATOM 0 HE3 LYS A 21 22.255 -7.757 -0.206 1.00 53.54 H new ATOM 0 HZ1 LYS A 21 20.802 -9.156 1.626 1.00 35.04 H new ATOM 0 HZ2 LYS A 21 21.842 -7.857 1.965 1.00 35.04 H new ATOM 0 HZ3 LYS A 21 20.177 -7.584 1.768 1.00 35.04 H new ATOM 363 N GLN A 22 19.310 -2.205 2.522 1.00 74.14 N ATOM 364 CA GLN A 22 19.232 -1.421 3.749 1.00 60.24 C ATOM 365 C GLN A 22 17.856 -0.780 3.899 1.00 24.11 C ATOM 366 O GLN A 22 17.246 -0.841 4.967 1.00 70.43 O ATOM 367 CB GLN A 22 20.315 -0.341 3.758 1.00 40.00 C ATOM 368 CG GLN A 22 21.728 -0.897 3.828 1.00 2.20 C ATOM 369 CD GLN A 22 22.485 -0.415 5.050 1.00 42.53 C ATOM 370 OE1 GLN A 22 21.921 -0.299 6.138 1.00 22.23 O ATOM 371 NE2 GLN A 22 23.770 -0.130 4.876 1.00 44.42 N ATOM 0 H GLN A 22 19.216 -1.659 1.666 1.00 74.14 H new ATOM 0 HA GLN A 22 19.393 -2.094 4.591 1.00 60.24 H new ATOM 0 HB2 GLN A 22 20.217 0.268 2.859 1.00 40.00 H new ATOM 0 HB3 GLN A 22 20.151 0.319 4.609 1.00 40.00 H new ATOM 0 HG2 GLN A 22 21.686 -1.986 3.838 1.00 2.20 H new ATOM 0 HG3 GLN A 22 22.273 -0.607 2.930 1.00 2.20 H new ATOM 0 HE21 GLN A 22 24.197 -0.241 3.956 1.00 44.42 H new ATOM 0 HE22 GLN A 22 24.330 0.200 5.662 1.00 44.42 H new ATOM 380 N ILE A 23 17.375 -0.166 2.824 1.00 52.40 N ATOM 381 CA ILE A 23 16.071 0.486 2.837 1.00 40.00 C ATOM 382 C ILE A 23 14.990 -0.458 3.353 1.00 50.32 C ATOM 383 O ILE A 23 14.432 -0.249 4.430 1.00 64.22 O ATOM 384 CB ILE A 23 15.676 0.983 1.434 1.00 60.02 C ATOM 385 CG1 ILE A 23 16.715 1.977 0.910 1.00 72.44 C ATOM 386 CG2 ILE A 23 14.295 1.620 1.467 1.00 50.40 C ATOM 387 CD1 ILE A 23 16.749 2.076 -0.599 1.00 73.44 C ATOM 0 H ILE A 23 17.868 -0.106 1.933 1.00 52.40 H new ATOM 0 HA ILE A 23 16.153 1.342 3.507 1.00 40.00 H new ATOM 0 HB ILE A 23 15.644 0.129 0.758 1.00 60.02 H new ATOM 0 HG12 ILE A 23 16.505 2.962 1.326 1.00 72.44 H new ATOM 0 HG13 ILE A 23 17.701 1.683 1.269 1.00 72.44 H new ATOM 0 HG21 ILE A 23 14.030 1.966 0.468 1.00 50.40 H new ATOM 0 HG22 ILE A 23 13.563 0.885 1.802 1.00 50.40 H new ATOM 0 HG23 ILE A 23 14.301 2.466 2.155 1.00 50.40 H new ATOM 0 HD11 ILE A 23 17.508 2.798 -0.899 1.00 73.44 H new ATOM 0 HD12 ILE A 23 16.989 1.101 -1.022 1.00 73.44 H new ATOM 0 HD13 ILE A 23 15.775 2.400 -0.964 1.00 73.44 H new ATOM 399 N MET A 24 14.700 -1.497 2.577 1.00 24.21 N ATOM 400 CA MET A 24 13.688 -2.475 2.957 1.00 31.44 C ATOM 401 C MET A 24 14.015 -3.099 4.311 1.00 44.24 C ATOM 402 O MET A 24 13.124 -3.562 5.022 1.00 63.34 O ATOM 403 CB MET A 24 13.578 -3.568 1.892 1.00 24.34 C ATOM 404 CG MET A 24 14.737 -4.552 1.910 1.00 61.01 C ATOM 405 SD MET A 24 14.552 -5.864 0.687 1.00 24.54 S ATOM 406 CE MET A 24 14.048 -7.230 1.731 1.00 73.24 C ATOM 0 H MET A 24 15.151 -1.683 1.682 1.00 24.21 H new ATOM 0 HA MET A 24 12.732 -1.958 3.037 1.00 31.44 H new ATOM 0 HB2 MET A 24 12.646 -4.114 2.038 1.00 24.34 H new ATOM 0 HB3 MET A 24 13.523 -3.101 0.908 1.00 24.34 H new ATOM 0 HG2 MET A 24 15.667 -4.015 1.724 1.00 61.01 H new ATOM 0 HG3 MET A 24 14.818 -4.995 2.903 1.00 61.01 H new ATOM 0 HE1 MET A 24 13.894 -8.118 1.119 1.00 73.24 H new ATOM 0 HE2 MET A 24 14.824 -7.429 2.470 1.00 73.24 H new ATOM 0 HE3 MET A 24 13.119 -6.975 2.241 1.00 73.24 H new ATOM 416 N GLN A 25 15.298 -3.106 4.659 1.00 60.42 N ATOM 417 CA GLN A 25 15.742 -3.674 5.926 1.00 35.15 C ATOM 418 C GLN A 25 15.380 -2.757 7.090 1.00 41.30 C ATOM 419 O GLN A 25 15.337 -3.187 8.243 1.00 51.32 O ATOM 420 CB GLN A 25 17.252 -3.914 5.901 1.00 20.42 C ATOM 421 CG GLN A 25 17.796 -4.502 7.193 1.00 3.33 C ATOM 422 CD GLN A 25 19.264 -4.867 7.095 1.00 23.43 C ATOM 423 OE1 GLN A 25 20.065 -4.123 6.528 1.00 74.54 O ATOM 424 NE2 GLN A 25 19.626 -6.018 7.650 1.00 63.42 N ATOM 0 H GLN A 25 16.047 -2.725 4.082 1.00 60.42 H new ATOM 0 HA GLN A 25 15.233 -4.627 6.066 1.00 35.15 H new ATOM 0 HB2 GLN A 25 17.491 -4.586 5.077 1.00 20.42 H new ATOM 0 HB3 GLN A 25 17.758 -2.970 5.700 1.00 20.42 H new ATOM 0 HG2 GLN A 25 17.657 -3.784 8.001 1.00 3.33 H new ATOM 0 HG3 GLN A 25 17.221 -5.391 7.454 1.00 3.33 H new ATOM 0 HE21 GLN A 25 18.929 -6.604 8.110 1.00 63.42 H new ATOM 0 HE22 GLN A 25 20.601 -6.316 7.616 1.00 63.42 H new ATOM 433 N PHE A 26 15.121 -1.491 6.780 1.00 4.53 N ATOM 434 CA PHE A 26 14.765 -0.512 7.801 1.00 52.54 C ATOM 435 C PHE A 26 13.249 -0.391 7.933 1.00 25.41 C ATOM 436 O PHE A 26 12.703 -0.487 9.032 1.00 35.12 O ATOM 437 CB PHE A 26 15.368 0.853 7.461 1.00 2.02 C ATOM 438 CG PHE A 26 16.866 0.888 7.561 1.00 24.42 C ATOM 439 CD1 PHE A 26 17.517 0.280 8.623 1.00 62.12 C ATOM 440 CD2 PHE A 26 17.624 1.527 6.593 1.00 10.35 C ATOM 441 CE1 PHE A 26 18.896 0.311 8.717 1.00 13.05 C ATOM 442 CE2 PHE A 26 19.003 1.561 6.683 1.00 51.44 C ATOM 443 CZ PHE A 26 19.640 0.951 7.746 1.00 55.43 C ATOM 0 H PHE A 26 15.151 -1.119 5.831 1.00 4.53 H new ATOM 0 HA PHE A 26 15.170 -0.854 8.754 1.00 52.54 H new ATOM 0 HB2 PHE A 26 15.073 1.130 6.449 1.00 2.02 H new ATOM 0 HB3 PHE A 26 14.949 1.603 8.132 1.00 2.02 H new ATOM 0 HD1 PHE A 26 16.941 -0.223 9.385 1.00 62.12 H new ATOM 0 HD2 PHE A 26 17.132 2.004 5.758 1.00 10.35 H new ATOM 0 HE1 PHE A 26 19.391 -0.165 9.550 1.00 13.05 H new ATOM 0 HE2 PHE A 26 19.582 2.064 5.923 1.00 51.44 H new ATOM 0 HZ PHE A 26 20.717 0.975 7.817 1.00 55.43 H new ATOM 453 N ILE A 27 12.578 -0.181 6.806 1.00 11.31 N ATOM 454 CA ILE A 27 11.126 -0.048 6.796 1.00 44.12 C ATOM 455 C ILE A 27 10.463 -1.209 7.529 1.00 50.12 C ATOM 456 O ILE A 27 9.384 -1.060 8.100 1.00 33.44 O ATOM 457 CB ILE A 27 10.577 0.018 5.358 1.00 24.24 C ATOM 458 CG1 ILE A 27 10.777 -1.324 4.651 1.00 32.21 C ATOM 459 CG2 ILE A 27 11.256 1.137 4.583 1.00 14.41 C ATOM 460 CD1 ILE A 27 9.561 -2.222 4.705 1.00 32.31 C ATOM 0 H ILE A 27 13.016 -0.099 5.888 1.00 11.31 H new ATOM 0 HA ILE A 27 10.890 0.884 7.309 1.00 44.12 H new ATOM 0 HB ILE A 27 9.509 0.229 5.402 1.00 24.24 H new ATOM 0 HG12 ILE A 27 11.038 -1.141 3.609 1.00 32.21 H new ATOM 0 HG13 ILE A 27 11.622 -1.842 5.105 1.00 32.21 H new ATOM 0 HG21 ILE A 27 10.858 1.171 3.569 1.00 14.41 H new ATOM 0 HG22 ILE A 27 11.068 2.089 5.079 1.00 14.41 H new ATOM 0 HG23 ILE A 27 12.330 0.954 4.545 1.00 14.41 H new ATOM 0 HD11 ILE A 27 9.775 -3.155 4.184 1.00 32.31 H new ATOM 0 HD12 ILE A 27 9.312 -2.435 5.745 1.00 32.31 H new ATOM 0 HD13 ILE A 27 8.719 -1.723 4.225 1.00 32.31 H new ATOM 472 N GLY A 28 11.118 -2.366 7.509 1.00 10.13 N ATOM 473 CA GLY A 28 10.578 -3.536 8.177 1.00 15.40 C ATOM 474 C GLY A 28 10.315 -3.293 9.650 1.00 10.20 C ATOM 475 O GLY A 28 9.519 -3.998 10.269 1.00 22.11 O ATOM 0 H GLY A 28 12.013 -2.514 7.042 1.00 10.13 H new ATOM 0 HA2 GLY A 28 9.649 -3.833 7.689 1.00 15.40 H new ATOM 0 HA3 GLY A 28 11.275 -4.367 8.068 1.00 15.40 H new ATOM 479 N GLU A 29 10.987 -2.293 10.212 1.00 30.15 N ATOM 480 CA GLU A 29 10.823 -1.962 11.623 1.00 2.21 C ATOM 481 C GLU A 29 9.757 -0.886 11.809 1.00 1.10 C ATOM 482 O GLU A 29 8.644 -1.169 12.249 1.00 73.41 O ATOM 483 CB GLU A 29 12.152 -1.487 12.216 1.00 55.12 C ATOM 484 CG GLU A 29 12.019 -0.891 13.607 1.00 14.40 C ATOM 485 CD GLU A 29 11.300 -1.814 14.571 1.00 32.13 C ATOM 486 OE1 GLU A 29 11.953 -2.729 15.116 1.00 15.51 O ATOM 487 OE2 GLU A 29 10.084 -1.622 14.781 1.00 53.40 O ATOM 0 H GLU A 29 11.649 -1.699 9.713 1.00 30.15 H new ATOM 0 HA GLU A 29 10.501 -2.862 12.146 1.00 2.21 H new ATOM 0 HB2 GLU A 29 12.844 -2.328 12.255 1.00 55.12 H new ATOM 0 HB3 GLU A 29 12.591 -0.743 11.552 1.00 55.12 H new ATOM 0 HG2 GLU A 29 13.011 -0.665 13.998 1.00 14.40 H new ATOM 0 HG3 GLU A 29 11.479 0.054 13.543 1.00 14.40 H new ATOM 494 N GLY A 30 10.108 0.351 11.471 1.00 53.32 N ATOM 495 CA GLY A 30 9.171 1.451 11.608 1.00 42.40 C ATOM 496 C GLY A 30 9.808 2.795 11.314 1.00 3.12 C ATOM 497 O GLY A 30 9.560 3.774 12.018 1.00 41.10 O ATOM 0 H GLY A 30 11.024 0.611 11.105 1.00 53.32 H new ATOM 0 HA2 GLY A 30 8.331 1.295 10.932 1.00 42.40 H new ATOM 0 HA3 GLY A 30 8.768 1.457 12.621 1.00 42.40 H new ATOM 501 N TRP A 31 10.632 2.842 10.274 1.00 42.32 N ATOM 502 CA TRP A 31 11.308 4.076 9.890 1.00 44.31 C ATOM 503 C TRP A 31 10.303 5.130 9.437 1.00 22.34 C ATOM 504 O TRP A 31 9.101 4.873 9.389 1.00 73.10 O ATOM 505 CB TRP A 31 12.317 3.803 8.773 1.00 2.21 C ATOM 506 CG TRP A 31 13.703 3.537 9.277 1.00 44.01 C ATOM 507 CD1 TRP A 31 14.057 2.709 10.303 1.00 25.43 C ATOM 508 CD2 TRP A 31 14.920 4.103 8.778 1.00 40.32 C ATOM 509 NE1 TRP A 31 15.421 2.726 10.472 1.00 20.13 N ATOM 510 CE2 TRP A 31 15.973 3.573 9.548 1.00 22.14 C ATOM 511 CE3 TRP A 31 15.222 5.005 7.754 1.00 65.11 C ATOM 512 CZ2 TRP A 31 17.304 3.917 9.326 1.00 20.32 C ATOM 513 CZ3 TRP A 31 16.544 5.345 7.535 1.00 53.31 C ATOM 514 CH2 TRP A 31 17.571 4.802 8.317 1.00 23.23 C ATOM 0 H TRP A 31 10.848 2.040 9.681 1.00 42.32 H new ATOM 0 HA TRP A 31 11.837 4.457 10.763 1.00 44.31 H new ATOM 0 HB2 TRP A 31 11.980 2.946 8.190 1.00 2.21 H new ATOM 0 HB3 TRP A 31 12.341 4.659 8.098 1.00 2.21 H new ATOM 0 HD1 TRP A 31 13.367 2.126 10.895 1.00 25.43 H new ATOM 0 HE1 TRP A 31 15.938 2.194 11.172 1.00 20.13 H new ATOM 0 HE3 TRP A 31 14.437 5.429 7.145 1.00 65.11 H new ATOM 0 HZ2 TRP A 31 18.097 3.500 9.929 1.00 20.32 H new ATOM 0 HZ3 TRP A 31 16.789 6.042 6.747 1.00 53.31 H new ATOM 0 HH2 TRP A 31 18.594 5.087 8.120 1.00 23.23 H new ATOM 525 N ALA A 32 10.804 6.316 9.107 1.00 73.43 N ATOM 526 CA ALA A 32 9.949 7.407 8.656 1.00 71.21 C ATOM 527 C ALA A 32 9.812 7.406 7.137 1.00 23.31 C ATOM 528 O ALA A 32 10.253 6.472 6.466 1.00 41.23 O ATOM 529 CB ALA A 32 10.498 8.741 9.137 1.00 5.34 C ATOM 0 H ALA A 32 11.797 6.546 9.144 1.00 73.43 H new ATOM 0 HA ALA A 32 8.958 7.259 9.084 1.00 71.21 H new ATOM 0 HB1 ALA A 32 9.850 9.547 8.793 1.00 5.34 H new ATOM 0 HB2 ALA A 32 10.537 8.747 10.226 1.00 5.34 H new ATOM 0 HB3 ALA A 32 11.501 8.887 8.737 1.00 5.34 H new ATOM 535 N ILE A 33 9.199 8.456 6.602 1.00 1.01 N ATOM 536 CA ILE A 33 9.005 8.575 5.162 1.00 4.34 C ATOM 537 C ILE A 33 10.006 9.550 4.552 1.00 44.50 C ATOM 538 O ILE A 33 9.994 9.794 3.346 1.00 2.43 O ATOM 539 CB ILE A 33 7.578 9.043 4.823 1.00 12.23 C ATOM 540 CG1 ILE A 33 7.288 8.830 3.336 1.00 35.02 C ATOM 541 CG2 ILE A 33 7.397 10.506 5.199 1.00 15.25 C ATOM 542 CD1 ILE A 33 5.812 8.739 3.016 1.00 61.24 C ATOM 0 H ILE A 33 8.828 9.237 7.144 1.00 1.01 H new ATOM 0 HA ILE A 33 9.163 7.583 4.739 1.00 4.34 H new ATOM 0 HB ILE A 33 6.870 8.449 5.401 1.00 12.23 H new ATOM 0 HG12 ILE A 33 7.725 9.651 2.767 1.00 35.02 H new ATOM 0 HG13 ILE A 33 7.780 7.916 3.005 1.00 35.02 H new ATOM 0 HG21 ILE A 33 6.383 10.822 4.953 1.00 15.25 H new ATOM 0 HG22 ILE A 33 7.567 10.630 6.268 1.00 15.25 H new ATOM 0 HG23 ILE A 33 8.111 11.115 4.645 1.00 15.25 H new ATOM 0 HD11 ILE A 33 5.681 8.588 1.945 1.00 61.24 H new ATOM 0 HD12 ILE A 33 5.373 7.901 3.557 1.00 61.24 H new ATOM 0 HD13 ILE A 33 5.317 9.663 3.316 1.00 61.24 H new ATOM 554 N ASN A 34 10.873 10.104 5.394 1.00 65.05 N ATOM 555 CA ASN A 34 11.883 11.052 4.937 1.00 42.03 C ATOM 556 C ASN A 34 13.269 10.651 5.432 1.00 65.04 C ATOM 557 O ASN A 34 14.244 11.380 5.242 1.00 33.50 O ATOM 558 CB ASN A 34 11.545 12.463 5.422 1.00 35.00 C ATOM 559 CG ASN A 34 10.453 13.113 4.594 1.00 61.13 C ATOM 560 OD1 ASN A 34 9.299 13.188 5.016 1.00 3.34 O ATOM 561 ND2 ASN A 34 10.814 13.586 3.407 1.00 41.15 N ATOM 0 H ASN A 34 10.896 9.913 6.396 1.00 65.05 H new ATOM 0 HA ASN A 34 11.888 11.041 3.847 1.00 42.03 H new ATOM 0 HB2 ASN A 34 11.230 12.420 6.465 1.00 35.00 H new ATOM 0 HB3 ASN A 34 12.442 13.081 5.385 1.00 35.00 H new ATOM 0 HD21 ASN A 34 10.123 14.033 2.805 1.00 41.15 H new ATOM 0 HD22 ASN A 34 11.782 13.502 3.098 1.00 41.15 H new ATOM 568 N LYS A 35 13.351 9.487 6.067 1.00 71.33 N ATOM 569 CA LYS A 35 14.617 8.986 6.588 1.00 62.11 C ATOM 570 C LYS A 35 15.381 8.216 5.515 1.00 10.31 C ATOM 571 O LYS A 35 16.535 8.527 5.219 1.00 61.25 O ATOM 572 CB LYS A 35 14.373 8.085 7.800 1.00 34.34 C ATOM 573 CG LYS A 35 13.892 8.836 9.030 1.00 52.23 C ATOM 574 CD LYS A 35 15.052 9.439 9.804 1.00 51.43 C ATOM 575 CE LYS A 35 14.564 10.325 10.939 1.00 14.44 C ATOM 576 NZ LYS A 35 13.642 9.597 11.855 1.00 63.53 N ATOM 0 H LYS A 35 12.554 8.872 6.233 1.00 71.33 H new ATOM 0 HA LYS A 35 15.219 9.842 6.894 1.00 62.11 H new ATOM 0 HB2 LYS A 35 13.635 7.327 7.536 1.00 34.34 H new ATOM 0 HB3 LYS A 35 15.297 7.560 8.043 1.00 34.34 H new ATOM 0 HG2 LYS A 35 13.204 9.626 8.729 1.00 52.23 H new ATOM 0 HG3 LYS A 35 13.335 8.158 9.677 1.00 52.23 H new ATOM 0 HD2 LYS A 35 15.676 8.641 10.206 1.00 51.43 H new ATOM 0 HD3 LYS A 35 15.677 10.023 9.128 1.00 51.43 H new ATOM 0 HE2 LYS A 35 15.419 10.695 11.504 1.00 14.44 H new ATOM 0 HE3 LYS A 35 14.054 11.195 10.526 1.00 14.44 H new ATOM 0 HZ1 LYS A 35 13.453 10.182 12.694 1.00 63.53 H new ATOM 0 HZ2 LYS A 35 12.748 9.399 11.362 1.00 63.53 H new ATOM 0 HZ3 LYS A 35 14.081 8.701 12.150 1.00 63.53 H new ATOM 590 N ILE A 36 14.730 7.213 4.936 1.00 14.32 N ATOM 591 CA ILE A 36 15.347 6.402 3.895 1.00 62.04 C ATOM 592 C ILE A 36 15.960 7.277 2.807 1.00 50.42 C ATOM 593 O ILE A 36 17.008 6.949 2.249 1.00 55.42 O ATOM 594 CB ILE A 36 14.330 5.441 3.252 1.00 73.10 C ATOM 595 CG1 ILE A 36 13.019 6.173 2.958 1.00 50.32 C ATOM 596 CG2 ILE A 36 14.083 4.246 4.161 1.00 53.03 C ATOM 597 CD1 ILE A 36 12.047 5.363 2.130 1.00 74.23 C ATOM 0 H ILE A 36 13.775 6.943 5.171 1.00 14.32 H new ATOM 0 HA ILE A 36 16.133 5.818 4.375 1.00 62.04 H new ATOM 0 HB ILE A 36 14.741 5.078 2.310 1.00 73.10 H new ATOM 0 HG12 ILE A 36 12.544 6.443 3.901 1.00 50.32 H new ATOM 0 HG13 ILE A 36 13.241 7.103 2.436 1.00 50.32 H new ATOM 0 HG21 ILE A 36 13.362 3.576 3.693 1.00 53.03 H new ATOM 0 HG22 ILE A 36 15.020 3.714 4.325 1.00 53.03 H new ATOM 0 HG23 ILE A 36 13.690 4.591 5.117 1.00 53.03 H new ATOM 0 HD11 ILE A 36 11.141 5.944 1.961 1.00 74.23 H new ATOM 0 HD12 ILE A 36 12.504 5.115 1.172 1.00 74.23 H new ATOM 0 HD13 ILE A 36 11.795 4.444 2.660 1.00 74.23 H new ATOM 609 N ILE A 37 15.301 8.393 2.512 1.00 61.13 N ATOM 610 CA ILE A 37 15.783 9.317 1.493 1.00 53.22 C ATOM 611 C ILE A 37 17.098 9.964 1.914 1.00 31.44 C ATOM 612 O ILE A 37 18.129 9.776 1.268 1.00 31.12 O ATOM 613 CB ILE A 37 14.750 10.423 1.202 1.00 24.33 C ATOM 614 CG1 ILE A 37 13.442 9.809 0.699 1.00 42.54 C ATOM 615 CG2 ILE A 37 15.304 11.411 0.187 1.00 61.23 C ATOM 616 CD1 ILE A 37 12.429 9.563 1.795 1.00 61.05 C ATOM 0 H ILE A 37 14.432 8.679 2.964 1.00 61.13 H new ATOM 0 HA ILE A 37 15.943 8.732 0.587 1.00 53.22 H new ATOM 0 HB ILE A 37 14.544 10.961 2.127 1.00 24.33 H new ATOM 0 HG12 ILE A 37 13.003 10.470 -0.048 1.00 42.54 H new ATOM 0 HG13 ILE A 37 13.661 8.865 0.200 1.00 42.54 H new ATOM 0 HG21 ILE A 37 14.563 12.186 -0.008 1.00 61.23 H new ATOM 0 HG22 ILE A 37 16.212 11.868 0.582 1.00 61.23 H new ATOM 0 HG23 ILE A 37 15.535 10.888 -0.741 1.00 61.23 H new ATOM 0 HD11 ILE A 37 11.527 9.127 1.366 1.00 61.05 H new ATOM 0 HD12 ILE A 37 12.849 8.877 2.531 1.00 61.05 H new ATOM 0 HD13 ILE A 37 12.180 10.507 2.279 1.00 61.05 H new ATOM 628 N ASP A 38 17.055 10.724 3.003 1.00 72.21 N ATOM 629 CA ASP A 38 18.244 11.396 3.514 1.00 51.14 C ATOM 630 C ASP A 38 19.349 10.389 3.819 1.00 54.23 C ATOM 631 O ASP A 38 20.531 10.732 3.820 1.00 11.05 O ATOM 632 CB ASP A 38 17.903 12.195 4.772 1.00 0.05 C ATOM 633 CG ASP A 38 18.885 13.322 5.026 1.00 32.05 C ATOM 634 OD1 ASP A 38 19.328 13.955 4.046 1.00 43.44 O ATOM 635 OD2 ASP A 38 19.209 13.571 6.206 1.00 1.12 O ATOM 0 H ASP A 38 16.209 10.890 3.549 1.00 72.21 H new ATOM 0 HA ASP A 38 18.603 12.080 2.745 1.00 51.14 H new ATOM 0 HB2 ASP A 38 16.898 12.607 4.676 1.00 0.05 H new ATOM 0 HB3 ASP A 38 17.892 11.526 5.632 1.00 0.05 H new ATOM 640 N TRP A 39 18.955 9.147 4.077 1.00 10.51 N ATOM 641 CA TRP A 39 19.912 8.091 4.385 1.00 63.12 C ATOM 642 C TRP A 39 20.763 7.755 3.165 1.00 1.01 C ATOM 643 O TRP A 39 21.986 7.898 3.192 1.00 52.33 O ATOM 644 CB TRP A 39 19.182 6.839 4.873 1.00 73.11 C ATOM 645 CG TRP A 39 20.107 5.751 5.328 1.00 14.03 C ATOM 646 CD1 TRP A 39 20.629 5.590 6.580 1.00 71.11 C ATOM 647 CD2 TRP A 39 20.620 4.675 4.536 1.00 73.24 C ATOM 648 NE1 TRP A 39 21.436 4.478 6.613 1.00 51.21 N ATOM 649 CE2 TRP A 39 21.446 3.899 5.372 1.00 62.22 C ATOM 650 CE3 TRP A 39 20.460 4.290 3.202 1.00 72.21 C ATOM 651 CZ2 TRP A 39 22.110 2.763 4.915 1.00 11.23 C ATOM 652 CZ3 TRP A 39 21.119 3.163 2.750 1.00 25.33 C ATOM 653 CH2 TRP A 39 21.935 2.410 3.605 1.00 65.51 C ATOM 0 H TRP A 39 17.980 8.847 4.079 1.00 10.51 H new ATOM 0 HA TRP A 39 20.570 8.451 5.176 1.00 63.12 H new ATOM 0 HB2 TRP A 39 18.520 7.111 5.695 1.00 73.11 H new ATOM 0 HB3 TRP A 39 18.552 6.458 4.069 1.00 73.11 H new ATOM 0 HD1 TRP A 39 20.436 6.241 7.420 1.00 71.11 H new ATOM 0 HE1 TRP A 39 21.945 4.139 7.429 1.00 51.21 H new ATOM 0 HE3 TRP A 39 19.832 4.863 2.536 1.00 72.21 H new ATOM 0 HZ2 TRP A 39 22.740 2.182 5.571 1.00 11.23 H new ATOM 0 HZ3 TRP A 39 21.003 2.857 1.721 1.00 25.33 H new ATOM 0 HH2 TRP A 39 22.436 1.533 3.222 1.00 65.51 H new ATOM 664 N ILE A 40 20.110 7.308 2.098 1.00 55.30 N ATOM 665 CA ILE A 40 20.807 6.954 0.868 1.00 24.34 C ATOM 666 C ILE A 40 21.725 8.083 0.412 1.00 22.21 C ATOM 667 O ILE A 40 22.859 7.846 -0.005 1.00 42.21 O ATOM 668 CB ILE A 40 19.818 6.622 -0.265 1.00 25.55 C ATOM 669 CG1 ILE A 40 18.910 5.461 0.146 1.00 15.33 C ATOM 670 CG2 ILE A 40 20.571 6.285 -1.543 1.00 23.20 C ATOM 671 CD1 ILE A 40 17.676 5.325 -0.718 1.00 72.12 C ATOM 0 H ILE A 40 19.098 7.182 2.060 1.00 55.30 H new ATOM 0 HA ILE A 40 21.404 6.069 1.088 1.00 24.34 H new ATOM 0 HB ILE A 40 19.196 7.497 -0.453 1.00 25.55 H new ATOM 0 HG12 ILE A 40 19.479 4.532 0.102 1.00 15.33 H new ATOM 0 HG13 ILE A 40 18.604 5.599 1.183 1.00 15.33 H new ATOM 0 HG21 ILE A 40 19.859 6.053 -2.335 1.00 23.20 H new ATOM 0 HG22 ILE A 40 21.180 7.138 -1.842 1.00 23.20 H new ATOM 0 HG23 ILE A 40 21.215 5.423 -1.369 1.00 23.20 H new ATOM 0 HD11 ILE A 40 17.079 4.482 -0.370 1.00 72.12 H new ATOM 0 HD12 ILE A 40 17.085 6.239 -0.655 1.00 72.12 H new ATOM 0 HD13 ILE A 40 17.973 5.156 -1.753 1.00 72.12 H new ATOM 683 N LYS A 41 21.228 9.312 0.496 1.00 42.23 N ATOM 684 CA LYS A 41 22.003 10.480 0.095 1.00 44.23 C ATOM 685 C LYS A 41 23.267 10.611 0.939 1.00 62.52 C ATOM 686 O LYS A 41 24.344 10.908 0.421 1.00 0.35 O ATOM 687 CB LYS A 41 21.157 11.749 0.225 1.00 22.31 C ATOM 688 CG LYS A 41 20.884 12.437 -1.101 1.00 62.33 C ATOM 689 CD LYS A 41 19.594 13.238 -1.059 1.00 10.25 C ATOM 690 CE LYS A 41 19.789 14.571 -0.352 1.00 32.23 C ATOM 691 NZ LYS A 41 19.616 14.447 1.122 1.00 4.32 N ATOM 0 H LYS A 41 20.291 9.525 0.838 1.00 42.23 H new ATOM 0 HA LYS A 41 22.295 10.350 -0.947 1.00 44.23 H new ATOM 0 HB2 LYS A 41 20.207 11.495 0.695 1.00 22.31 H new ATOM 0 HB3 LYS A 41 21.665 12.448 0.889 1.00 22.31 H new ATOM 0 HG2 LYS A 41 21.715 13.097 -1.347 1.00 62.33 H new ATOM 0 HG3 LYS A 41 20.824 11.691 -1.893 1.00 62.33 H new ATOM 0 HD2 LYS A 41 19.239 13.412 -2.075 1.00 10.25 H new ATOM 0 HD3 LYS A 41 18.823 12.662 -0.546 1.00 10.25 H new ATOM 0 HE2 LYS A 41 20.785 14.955 -0.570 1.00 32.23 H new ATOM 0 HE3 LYS A 41 19.075 15.297 -0.742 1.00 32.23 H new ATOM 0 HZ1 LYS A 41 19.303 15.358 1.513 1.00 4.32 H new ATOM 0 HZ2 LYS A 41 18.903 13.718 1.328 1.00 4.32 H new ATOM 0 HZ3 LYS A 41 20.522 14.177 1.556 1.00 4.32 H new ATOM 705 N LYS A 42 23.129 10.384 2.241 1.00 44.31 N ATOM 706 CA LYS A 42 24.260 10.473 3.157 1.00 0.42 C ATOM 707 C LYS A 42 25.341 9.462 2.788 1.00 14.20 C ATOM 708 O LYS A 42 26.519 9.662 3.084 1.00 21.25 O ATOM 709 CB LYS A 42 23.796 10.238 4.596 1.00 23.45 C ATOM 710 CG LYS A 42 23.250 11.484 5.271 1.00 31.24 C ATOM 711 CD LYS A 42 24.333 12.223 6.039 1.00 63.13 C ATOM 712 CE LYS A 42 25.073 13.209 5.148 1.00 42.01 C ATOM 713 NZ LYS A 42 25.695 14.309 5.935 1.00 11.45 N ATOM 0 H LYS A 42 22.245 10.137 2.686 1.00 44.31 H new ATOM 0 HA LYS A 42 24.683 11.475 3.077 1.00 0.42 H new ATOM 0 HB2 LYS A 42 23.026 9.467 4.599 1.00 23.45 H new ATOM 0 HB3 LYS A 42 24.633 9.855 5.181 1.00 23.45 H new ATOM 0 HG2 LYS A 42 22.819 12.146 4.520 1.00 31.24 H new ATOM 0 HG3 LYS A 42 22.445 11.207 5.952 1.00 31.24 H new ATOM 0 HD2 LYS A 42 23.887 12.754 6.879 1.00 63.13 H new ATOM 0 HD3 LYS A 42 25.040 11.505 6.455 1.00 63.13 H new ATOM 0 HE2 LYS A 42 25.845 12.683 4.587 1.00 42.01 H new ATOM 0 HE3 LYS A 42 24.381 13.630 4.419 1.00 42.01 H new ATOM 0 HZ1 LYS A 42 26.190 14.959 5.292 1.00 11.45 H new ATOM 0 HZ2 LYS A 42 24.956 14.828 6.451 1.00 11.45 H new ATOM 0 HZ3 LYS A 42 26.375 13.909 6.613 1.00 11.45 H new ATOM 727 N HIS A 43 24.932 8.377 2.138 1.00 21.12 N ATOM 728 CA HIS A 43 25.866 7.335 1.726 1.00 4.35 C ATOM 729 C HIS A 43 26.593 7.733 0.445 1.00 73.42 C ATOM 730 O HIS A 43 27.814 7.887 0.435 1.00 63.11 O ATOM 731 CB HIS A 43 25.129 6.012 1.519 1.00 10.04 C ATOM 732 CG HIS A 43 25.097 5.147 2.741 1.00 35.25 C ATOM 733 ND1 HIS A 43 25.547 3.844 2.753 1.00 32.50 N ATOM 734 CD2 HIS A 43 24.665 5.406 3.998 1.00 25.52 C ATOM 735 CE1 HIS A 43 25.393 3.337 3.964 1.00 55.55 C ATOM 736 NE2 HIS A 43 24.860 4.265 4.738 1.00 10.32 N ATOM 0 H HIS A 43 23.960 8.196 1.885 1.00 21.12 H new ATOM 0 HA HIS A 43 26.605 7.210 2.518 1.00 4.35 H new ATOM 0 HB2 HIS A 43 24.106 6.221 1.205 1.00 10.04 H new ATOM 0 HB3 HIS A 43 25.606 5.463 0.707 1.00 10.04 H new ATOM 0 HD2 HIS A 43 24.245 6.336 4.353 1.00 25.52 H new ATOM 0 HE1 HIS A 43 25.658 2.335 4.268 1.00 55.55 H new ATOM 0 HE2 HIS A 43 24.630 4.153 5.725 1.00 10.32 H new ATOM 744 N ILE A 44 25.833 7.896 -0.633 1.00 65.54 N ATOM 745 CA ILE A 44 26.405 8.275 -1.919 1.00 63.24 C ATOM 746 C ILE A 44 27.289 9.510 -1.785 1.00 41.21 C ATOM 747 O ILE A 44 27.111 10.318 -0.873 1.00 40.14 O ATOM 748 CB ILE A 44 25.308 8.554 -2.963 1.00 73.42 C ATOM 749 CG1 ILE A 44 24.359 9.643 -2.459 1.00 33.20 C ATOM 750 CG2 ILE A 44 24.540 7.279 -3.278 1.00 32.51 C ATOM 751 CD1 ILE A 44 23.260 9.988 -3.439 1.00 52.15 C ATOM 0 H ILE A 44 24.821 7.772 -0.641 1.00 65.54 H new ATOM 0 HA ILE A 44 27.010 7.433 -2.256 1.00 63.24 H new ATOM 0 HB ILE A 44 25.781 8.906 -3.880 1.00 73.42 H new ATOM 0 HG12 ILE A 44 23.909 9.316 -1.522 1.00 33.20 H new ATOM 0 HG13 ILE A 44 24.935 10.542 -2.240 1.00 33.20 H new ATOM 0 HG21 ILE A 44 23.768 7.492 -4.017 1.00 32.51 H new ATOM 0 HG22 ILE A 44 25.225 6.530 -3.675 1.00 32.51 H new ATOM 0 HG23 ILE A 44 24.076 6.900 -2.368 1.00 32.51 H new ATOM 0 HD11 ILE A 44 22.626 10.767 -3.015 1.00 52.15 H new ATOM 0 HD12 ILE A 44 23.701 10.346 -4.369 1.00 52.15 H new ATOM 0 HD13 ILE A 44 22.660 9.101 -3.640 1.00 52.15 H new TER 763 ILE A 44