USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 332 hydrogens (4 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 NoAdj-H: B 210 SEP H2 : B 210 SEP N : B 209 ILE C :(H bumps) USER MOD NoAdj-H: B 210 SEP H : B 210 SEP N : B 209 ILE C :(H bumps) USER MOD Set 1.1: A 26 ASN : amide:sc= -3.97! C(o=-3.7!,f=-5!) USER MOD Set 1.2: A 29 THR OG1 : rot -82:sc= 0.303 USER MOD Set 2.1: A 13 LYS NZ :NH3+ 168:sc= 1.4 (180deg=1.11) USER MOD Set 2.2: A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 155:sc= -0.27 (180deg=-0.989) USER MOD Single : A 16 SER OG : rot 90:sc= -0.771! USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 131:sc= 0.482 USER MOD Single : A 23 TYR OH : rot 180:sc= -0.372 USER MOD Single : A 27 HIS : no HD1:sc= -3.1! C(o=-3.1!,f=-5.2!) USER MOD Single : A 30 ASN : amide:sc= -0.0805 K(o=-0.08,f=-2!) USER MOD Single : A 32 SER OG : rot 36:sc= 0.122 USER MOD Single : A 33 GLN : amide:sc= -0.708 X(o=-0.71,f=-0.99) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 7 7.740 11.856 -1.719 1.00 15.00 N ATOM 2 CA LEU A 7 7.414 10.497 -1.239 1.00 15.00 C ATOM 3 C LEU A 7 8.668 9.634 -1.232 1.00 15.00 C ATOM 4 O LEU A 7 9.300 9.442 -2.272 1.00 15.00 O ATOM 5 CB LEU A 7 6.343 9.861 -2.134 1.00 15.00 C ATOM 6 CG LEU A 7 5.864 8.472 -1.698 1.00 15.00 C ATOM 7 CD1 LEU A 7 5.210 8.538 -0.325 1.00 15.00 C ATOM 8 CD2 LEU A 7 4.898 7.896 -2.723 1.00 15.00 C ATOM 0 HA LEU A 7 7.025 10.567 -0.223 1.00 15.00 H new ATOM 0 HB2 LEU A 7 5.482 10.528 -2.172 1.00 15.00 H new ATOM 0 HB3 LEU A 7 6.736 9.790 -3.148 1.00 15.00 H new ATOM 0 HG LEU A 7 6.730 7.814 -1.633 1.00 15.00 H new ATOM 0 HD11 LEU A 7 4.876 7.542 -0.033 1.00 15.00 H new ATOM 0 HD12 LEU A 7 5.931 8.908 0.404 1.00 15.00 H new ATOM 0 HD13 LEU A 7 4.354 9.211 -0.362 1.00 15.00 H new ATOM 0 HD21 LEU A 7 4.568 6.909 -2.398 1.00 15.00 H new ATOM 0 HD22 LEU A 7 4.035 8.554 -2.819 1.00 15.00 H new ATOM 0 HD23 LEU A 7 5.399 7.811 -3.687 1.00 15.00 H new ATOM 22 N PRO A 8 9.056 9.124 -0.052 1.00 15.00 N ATOM 23 CA PRO A 8 10.232 8.260 0.097 1.00 15.00 C ATOM 24 C PRO A 8 10.163 7.025 -0.802 1.00 15.00 C ATOM 25 O PRO A 8 9.136 6.347 -0.857 1.00 15.00 O ATOM 26 CB PRO A 8 10.190 7.847 1.572 1.00 15.00 C ATOM 27 CG PRO A 8 9.401 8.915 2.243 1.00 15.00 C ATOM 28 CD PRO A 8 8.382 9.362 1.236 1.00 15.00 C ATOM 0 HA PRO A 8 11.150 8.773 -0.190 1.00 15.00 H new ATOM 0 HB2 PRO A 8 9.721 6.871 1.696 1.00 15.00 H new ATOM 0 HB3 PRO A 8 11.194 7.774 1.991 1.00 15.00 H new ATOM 0 HG2 PRO A 8 8.920 8.538 3.145 1.00 15.00 H new ATOM 0 HG3 PRO A 8 10.042 9.743 2.546 1.00 15.00 H new ATOM 0 HD2 PRO A 8 7.457 8.791 1.318 1.00 15.00 H new ATOM 0 HD3 PRO A 8 8.121 10.412 1.366 1.00 15.00 H new ATOM 36 N PRO A 9 11.273 6.712 -1.498 1.00 15.00 N ATOM 37 CA PRO A 9 11.368 5.555 -2.402 1.00 15.00 C ATOM 38 C PRO A 9 10.953 4.242 -1.741 1.00 15.00 C ATOM 39 O PRO A 9 10.501 3.315 -2.415 1.00 15.00 O ATOM 40 CB PRO A 9 12.845 5.518 -2.793 1.00 15.00 C ATOM 41 CG PRO A 9 13.313 6.920 -2.622 1.00 15.00 C ATOM 42 CD PRO A 9 12.535 7.479 -1.465 1.00 15.00 C ATOM 0 HA PRO A 9 10.692 5.660 -3.251 1.00 15.00 H new ATOM 0 HB2 PRO A 9 13.406 4.832 -2.158 1.00 15.00 H new ATOM 0 HB3 PRO A 9 12.975 5.179 -3.821 1.00 15.00 H new ATOM 0 HG2 PRO A 9 14.384 6.952 -2.423 1.00 15.00 H new ATOM 0 HG3 PRO A 9 13.139 7.502 -3.527 1.00 15.00 H new ATOM 0 HD2 PRO A 9 13.064 7.342 -0.522 1.00 15.00 H new ATOM 0 HD3 PRO A 9 12.358 8.549 -1.579 1.00 15.00 H new ATOM 50 N GLY A 10 11.161 4.158 -0.428 1.00 15.00 N ATOM 51 CA GLY A 10 10.802 2.965 0.322 1.00 15.00 C ATOM 52 C GLY A 10 9.313 2.652 0.283 1.00 15.00 C ATOM 53 O GLY A 10 8.891 1.574 0.712 1.00 15.00 O ATOM 0 H GLY A 10 11.575 4.902 0.133 1.00 15.00 H new ATOM 0 HA2 GLY A 10 11.355 2.114 -0.076 1.00 15.00 H new ATOM 0 HA3 GLY A 10 11.112 3.090 1.359 1.00 15.00 H new ATOM 57 N TRP A 11 8.511 3.599 -0.193 1.00 15.00 N ATOM 58 CA TRP A 11 7.091 3.355 -0.408 1.00 15.00 C ATOM 59 C TRP A 11 6.861 2.841 -1.826 1.00 15.00 C ATOM 60 O TRP A 11 6.940 3.592 -2.802 1.00 15.00 O ATOM 61 CB TRP A 11 6.267 4.624 -0.156 1.00 15.00 C ATOM 62 CG TRP A 11 6.075 4.949 1.302 1.00 15.00 C ATOM 63 CD1 TRP A 11 6.985 5.510 2.155 1.00 15.00 C ATOM 64 CD2 TRP A 11 4.891 4.736 2.076 1.00 15.00 C ATOM 65 NE1 TRP A 11 6.435 5.667 3.401 1.00 15.00 N ATOM 66 CE2 TRP A 11 5.152 5.199 3.380 1.00 15.00 C ATOM 67 CE3 TRP A 11 3.633 4.201 1.796 1.00 15.00 C ATOM 68 CZ2 TRP A 11 4.203 5.142 4.395 1.00 15.00 C ATOM 69 CZ3 TRP A 11 2.692 4.144 2.807 1.00 15.00 C ATOM 70 CH2 TRP A 11 2.982 4.614 4.092 1.00 15.00 C ATOM 0 H TRP A 11 8.820 4.540 -0.436 1.00 15.00 H new ATOM 0 HA TRP A 11 6.761 2.598 0.303 1.00 15.00 H new ATOM 0 HB2 TRP A 11 6.757 5.466 -0.644 1.00 15.00 H new ATOM 0 HB3 TRP A 11 5.289 4.509 -0.624 1.00 15.00 H new ATOM 0 HD1 TRP A 11 7.993 5.789 1.886 1.00 15.00 H new ATOM 0 HE1 TRP A 11 6.907 6.068 4.212 1.00 15.00 H new ATOM 0 HE3 TRP A 11 3.399 3.838 0.806 1.00 15.00 H new ATOM 0 HZ2 TRP A 11 4.425 5.503 5.388 1.00 15.00 H new ATOM 0 HZ3 TRP A 11 1.716 3.729 2.601 1.00 15.00 H new ATOM 0 HH2 TRP A 11 2.224 4.558 4.860 1.00 15.00 H new ATOM 81 N GLU A 12 6.608 1.547 -1.925 1.00 15.00 N ATOM 82 CA GLU A 12 6.464 0.869 -3.205 1.00 15.00 C ATOM 83 C GLU A 12 5.006 0.846 -3.629 1.00 15.00 C ATOM 84 O GLU A 12 4.116 0.731 -2.793 1.00 15.00 O ATOM 85 CB GLU A 12 6.972 -0.569 -3.082 1.00 15.00 C ATOM 86 CG GLU A 12 8.324 -0.680 -2.395 1.00 15.00 C ATOM 87 CD GLU A 12 8.696 -2.112 -2.070 1.00 15.00 C ATOM 88 OE1 GLU A 12 7.783 -2.937 -1.871 1.00 15.00 O ATOM 89 OE2 GLU A 12 9.909 -2.411 -1.982 1.00 15.00 O1- ATOM 0 H GLU A 12 6.496 0.934 -1.118 1.00 15.00 H new ATOM 0 HA GLU A 12 7.046 1.407 -3.953 1.00 15.00 H new ATOM 0 HB2 GLU A 12 6.242 -1.157 -2.526 1.00 15.00 H new ATOM 0 HB3 GLU A 12 7.043 -1.007 -4.078 1.00 15.00 H new ATOM 0 HG2 GLU A 12 9.090 -0.246 -3.037 1.00 15.00 H new ATOM 0 HG3 GLU A 12 8.310 -0.095 -1.476 1.00 15.00 H new ATOM 96 N LYS A 13 4.755 0.931 -4.920 1.00 15.00 N ATOM 97 CA LYS A 13 3.397 0.793 -5.416 1.00 15.00 C ATOM 98 C LYS A 13 3.109 -0.667 -5.720 1.00 15.00 C ATOM 99 O LYS A 13 3.465 -1.191 -6.773 1.00 15.00 O ATOM 100 CB LYS A 13 3.153 1.683 -6.636 1.00 15.00 C ATOM 101 CG LYS A 13 3.308 3.160 -6.318 1.00 15.00 C ATOM 102 CD LYS A 13 2.028 3.946 -6.568 1.00 15.00 C ATOM 103 CE LYS A 13 0.822 3.341 -5.864 1.00 15.00 C ATOM 104 NZ LYS A 13 -0.409 4.160 -6.070 1.00 15.00 N1+ ATOM 0 H LYS A 13 5.462 1.093 -5.638 1.00 15.00 H new ATOM 0 HA LYS A 13 2.706 1.128 -4.642 1.00 15.00 H new ATOM 0 HB2 LYS A 13 3.851 1.410 -7.427 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.149 1.501 -7.020 1.00 15.00 H new ATOM 0 HG2 LYS A 13 3.604 3.275 -5.275 1.00 15.00 H new ATOM 0 HG3 LYS A 13 4.111 3.577 -6.925 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.165 4.973 -6.229 1.00 15.00 H new ATOM 0 HD3 LYS A 13 1.835 3.987 -7.640 1.00 15.00 H new ATOM 0 HE2 LYS A 13 0.653 2.331 -6.236 1.00 15.00 H new ATOM 0 HE3 LYS A 13 1.028 3.257 -4.797 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 -1.241 3.622 -5.755 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 -0.337 5.040 -5.520 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 -0.508 4.390 -7.079 1.00 15.00 H new ATOM 118 N ARG A 14 2.495 -1.315 -4.747 1.00 15.00 N ATOM 119 CA ARG A 14 2.241 -2.743 -4.783 1.00 15.00 C ATOM 120 C ARG A 14 0.757 -2.973 -5.037 1.00 15.00 C ATOM 121 O ARG A 14 -0.071 -2.144 -4.661 1.00 15.00 O ATOM 122 CB ARG A 14 2.702 -3.374 -3.466 1.00 15.00 C ATOM 123 CG ARG A 14 2.667 -4.893 -3.457 1.00 15.00 C ATOM 124 CD ARG A 14 3.383 -5.459 -2.241 1.00 15.00 C ATOM 125 NE ARG A 14 4.789 -5.046 -2.189 1.00 15.00 N ATOM 126 CZ ARG A 14 5.818 -5.893 -2.227 1.00 15.00 C ATOM 127 NH1 ARG A 14 5.608 -7.200 -2.348 1.00 15.00 N1+ ATOM 128 NH2 ARG A 14 7.061 -5.434 -2.155 1.00 15.00 N ATOM 0 H ARG A 14 2.155 -0.859 -3.900 1.00 15.00 H new ATOM 0 HA ARG A 14 2.801 -3.216 -5.590 1.00 15.00 H new ATOM 0 HB2 ARG A 14 3.719 -3.044 -3.254 1.00 15.00 H new ATOM 0 HB3 ARG A 14 2.072 -3.002 -2.658 1.00 15.00 H new ATOM 0 HG2 ARG A 14 1.632 -5.234 -3.463 1.00 15.00 H new ATOM 0 HG3 ARG A 14 3.133 -5.274 -4.365 1.00 15.00 H new ATOM 0 HD2 ARG A 14 2.875 -5.129 -1.335 1.00 15.00 H new ATOM 0 HD3 ARG A 14 3.325 -6.547 -2.261 1.00 15.00 H new ATOM 0 HE ARG A 14 4.992 -4.049 -2.119 1.00 15.00 H new ATOM 0 HH11 ARG A 14 4.656 -7.560 -2.412 1.00 15.00 H new ATOM 0 HH12 ARG A 14 6.399 -7.843 -2.377 1.00 15.00 H new ATOM 0 HH21 ARG A 14 7.230 -4.432 -2.070 1.00 15.00 H new ATOM 0 HH22 ARG A 14 7.847 -6.083 -2.184 1.00 15.00 H new ATOM 142 N MET A 15 0.415 -4.080 -5.677 1.00 15.00 N ATOM 143 CA MET A 15 -0.949 -4.281 -6.140 1.00 15.00 C ATOM 144 C MET A 15 -1.815 -4.962 -5.085 1.00 15.00 C ATOM 145 O MET A 15 -1.428 -5.952 -4.463 1.00 15.00 O ATOM 146 CB MET A 15 -0.966 -5.097 -7.433 1.00 15.00 C ATOM 147 CG MET A 15 -0.382 -4.362 -8.628 1.00 15.00 C ATOM 148 SD MET A 15 -0.550 -5.289 -10.168 1.00 15.00 S ATOM 149 CE MET A 15 -2.331 -5.459 -10.273 1.00 15.00 C ATOM 0 H MET A 15 1.055 -4.846 -5.886 1.00 15.00 H new ATOM 0 HA MET A 15 -1.370 -3.294 -6.333 1.00 15.00 H new ATOM 0 HB2 MET A 15 -0.407 -6.020 -7.277 1.00 15.00 H new ATOM 0 HB3 MET A 15 -1.994 -5.381 -7.659 1.00 15.00 H new ATOM 0 HG2 MET A 15 -0.878 -3.397 -8.734 1.00 15.00 H new ATOM 0 HG3 MET A 15 0.673 -4.159 -8.444 1.00 15.00 H new ATOM 0 HE1 MET A 15 -2.623 -5.591 -11.315 1.00 15.00 H new ATOM 0 HE2 MET A 15 -2.648 -6.327 -9.695 1.00 15.00 H new ATOM 0 HE3 MET A 15 -2.806 -4.563 -9.874 1.00 15.00 H new ATOM 159 N SER A 16 -3.009 -4.416 -4.936 1.00 15.00 N ATOM 160 CA SER A 16 -3.996 -4.866 -3.977 1.00 15.00 C ATOM 161 C SER A 16 -4.856 -5.921 -4.624 1.00 15.00 C ATOM 162 O SER A 16 -5.303 -5.735 -5.764 1.00 15.00 O ATOM 163 CB SER A 16 -4.891 -3.700 -3.562 1.00 15.00 C ATOM 164 OG SER A 16 -4.142 -2.543 -3.257 1.00 15.00 O ATOM 0 H SER A 16 -3.325 -3.625 -5.496 1.00 15.00 H new ATOM 0 HA SER A 16 -3.488 -5.266 -3.100 1.00 15.00 H new ATOM 0 HB2 SER A 16 -5.592 -3.477 -4.366 1.00 15.00 H new ATOM 0 HB3 SER A 16 -5.483 -3.988 -2.693 1.00 15.00 H new ATOM 0 HG SER A 16 -4.022 -2.007 -4.069 1.00 15.00 H new ATOM 170 N ARG A 17 -5.170 -6.953 -3.854 1.00 15.00 N ATOM 171 CA ARG A 17 -5.694 -8.198 -4.389 1.00 15.00 C ATOM 172 C ARG A 17 -7.115 -8.060 -4.936 1.00 15.00 C ATOM 173 O ARG A 17 -7.319 -8.088 -6.146 1.00 15.00 O ATOM 174 CB ARG A 17 -5.674 -9.271 -3.297 1.00 15.00 C ATOM 175 CG ARG A 17 -6.144 -10.619 -3.809 1.00 15.00 C ATOM 176 CD ARG A 17 -6.077 -11.713 -2.760 1.00 15.00 C ATOM 177 NE ARG A 17 -6.644 -12.960 -3.274 1.00 15.00 N ATOM 178 CZ ARG A 17 -6.824 -14.064 -2.551 1.00 15.00 C ATOM 179 NH1 ARG A 17 -6.425 -14.113 -1.289 1.00 15.00 N1+ ATOM 180 NH2 ARG A 17 -7.404 -15.125 -3.095 1.00 15.00 N ATOM 0 H ARG A 17 -5.068 -6.949 -2.839 1.00 15.00 H new ATOM 0 HA ARG A 17 -5.053 -8.482 -5.224 1.00 15.00 H new ATOM 0 HB2 ARG A 17 -4.662 -9.367 -2.903 1.00 15.00 H new ATOM 0 HB3 ARG A 17 -6.310 -8.957 -2.470 1.00 15.00 H new ATOM 0 HG2 ARG A 17 -7.170 -10.528 -4.164 1.00 15.00 H new ATOM 0 HG3 ARG A 17 -5.535 -10.908 -4.665 1.00 15.00 H new ATOM 0 HD2 ARG A 17 -5.041 -11.875 -2.462 1.00 15.00 H new ATOM 0 HD3 ARG A 17 -6.620 -11.402 -1.868 1.00 15.00 H new ATOM 0 HE ARG A 17 -6.921 -12.986 -4.255 1.00 15.00 H new ATOM 0 HH11 ARG A 17 -5.976 -13.302 -0.864 1.00 15.00 H new ATOM 0 HH12 ARG A 17 -6.567 -14.962 -0.742 1.00 15.00 H new ATOM 0 HH21 ARG A 17 -7.712 -15.096 -4.067 1.00 15.00 H new ATOM 0 HH22 ARG A 17 -7.542 -15.971 -2.542 1.00 15.00 H new ATOM 194 N SER A 18 -8.086 -7.869 -4.055 1.00 15.00 N ATOM 195 CA SER A 18 -9.486 -7.975 -4.447 1.00 15.00 C ATOM 196 C SER A 18 -9.918 -6.822 -5.354 1.00 15.00 C ATOM 197 O SER A 18 -10.730 -7.009 -6.257 1.00 15.00 O ATOM 198 CB SER A 18 -10.380 -8.042 -3.199 1.00 15.00 C ATOM 199 OG SER A 18 -11.727 -8.314 -3.545 1.00 15.00 O ATOM 0 H SER A 18 -7.934 -7.642 -3.072 1.00 15.00 H new ATOM 0 HA SER A 18 -9.599 -8.895 -5.020 1.00 15.00 H new ATOM 0 HB2 SER A 18 -10.012 -8.816 -2.526 1.00 15.00 H new ATOM 0 HB3 SER A 18 -10.325 -7.097 -2.658 1.00 15.00 H new ATOM 0 HG SER A 18 -12.272 -8.352 -2.732 1.00 15.00 H new ATOM 205 N SER A 19 -9.401 -5.629 -5.102 1.00 15.00 N ATOM 206 CA SER A 19 -9.809 -4.459 -5.867 1.00 15.00 C ATOM 207 C SER A 19 -8.936 -4.233 -7.106 1.00 15.00 C ATOM 208 O SER A 19 -9.323 -3.488 -8.008 1.00 15.00 O ATOM 209 CB SER A 19 -9.781 -3.226 -4.974 1.00 15.00 C ATOM 210 OG SER A 19 -10.457 -3.475 -3.755 1.00 15.00 O ATOM 0 H SER A 19 -8.704 -5.445 -4.380 1.00 15.00 H new ATOM 0 HA SER A 19 -10.824 -4.639 -6.222 1.00 15.00 H new ATOM 0 HB2 SER A 19 -8.749 -2.941 -4.771 1.00 15.00 H new ATOM 0 HB3 SER A 19 -10.248 -2.387 -5.490 1.00 15.00 H new ATOM 0 HG SER A 19 -9.896 -3.187 -3.005 1.00 15.00 H new ATOM 216 N GLY A 20 -7.759 -4.856 -7.141 1.00 15.00 N ATOM 217 CA GLY A 20 -6.817 -4.600 -8.222 1.00 15.00 C ATOM 218 C GLY A 20 -6.394 -3.142 -8.268 1.00 15.00 C ATOM 219 O GLY A 20 -6.598 -2.456 -9.270 1.00 15.00 O ATOM 0 H GLY A 20 -7.441 -5.530 -6.445 1.00 15.00 H new ATOM 0 HA2 GLY A 20 -5.937 -5.230 -8.094 1.00 15.00 H new ATOM 0 HA3 GLY A 20 -7.271 -4.877 -9.173 1.00 15.00 H new ATOM 223 N ARG A 21 -5.802 -2.669 -7.179 1.00 15.00 N ATOM 224 CA ARG A 21 -5.482 -1.235 -7.036 1.00 15.00 C ATOM 225 C ARG A 21 -4.064 -1.039 -6.513 1.00 15.00 C ATOM 226 O ARG A 21 -3.578 -1.847 -5.755 1.00 15.00 O ATOM 227 CB ARG A 21 -6.485 -0.557 -6.092 1.00 15.00 C ATOM 228 CG ARG A 21 -7.896 -0.465 -6.659 1.00 15.00 C ATOM 229 CD ARG A 21 -8.875 0.119 -5.650 1.00 15.00 C ATOM 230 NE ARG A 21 -8.577 1.514 -5.320 1.00 15.00 N ATOM 231 CZ ARG A 21 -9.028 2.131 -4.220 1.00 15.00 C ATOM 232 NH1 ARG A 21 -9.770 1.475 -3.333 1.00 15.00 N1+ ATOM 233 NH2 ARG A 21 -8.736 3.406 -4.004 1.00 15.00 N ATOM 0 H ARG A 21 -5.531 -3.244 -6.381 1.00 15.00 H new ATOM 0 HA ARG A 21 -5.551 -0.776 -8.022 1.00 15.00 H new ATOM 0 HB2 ARG A 21 -6.516 -1.109 -5.153 1.00 15.00 H new ATOM 0 HB3 ARG A 21 -6.130 0.447 -5.860 1.00 15.00 H new ATOM 0 HG2 ARG A 21 -7.887 0.153 -7.557 1.00 15.00 H new ATOM 0 HG3 ARG A 21 -8.232 -1.457 -6.959 1.00 15.00 H new ATOM 0 HD2 ARG A 21 -9.887 0.052 -6.050 1.00 15.00 H new ATOM 0 HD3 ARG A 21 -8.852 -0.479 -4.739 1.00 15.00 H new ATOM 0 HE ARG A 21 -7.993 2.046 -5.965 1.00 15.00 H new ATOM 0 HH11 ARG A 21 -10.000 0.493 -3.487 1.00 15.00 H new ATOM 0 HH12 ARG A 21 -10.109 1.953 -2.498 1.00 15.00 H new ATOM 0 HH21 ARG A 21 -8.167 3.920 -4.676 1.00 15.00 H new ATOM 0 HH22 ARG A 21 -9.081 3.873 -3.165 1.00 15.00 H new ATOM 247 N VAL A 22 -3.412 0.053 -6.868 1.00 15.00 N ATOM 248 CA VAL A 22 -2.023 0.244 -6.457 1.00 15.00 C ATOM 249 C VAL A 22 -1.925 0.950 -5.114 1.00 15.00 C ATOM 250 O VAL A 22 -2.163 2.153 -4.996 1.00 15.00 O ATOM 251 CB VAL A 22 -1.193 1.024 -7.498 1.00 15.00 C ATOM 252 CG1 VAL A 22 -0.653 0.075 -8.556 1.00 15.00 C ATOM 253 CG2 VAL A 22 -2.023 2.121 -8.150 1.00 15.00 C ATOM 0 H VAL A 22 -3.806 0.809 -7.428 1.00 15.00 H new ATOM 0 HA VAL A 22 -1.606 -0.760 -6.370 1.00 15.00 H new ATOM 0 HB VAL A 22 -0.356 1.494 -6.981 1.00 15.00 H new ATOM 0 HG11 VAL A 22 -0.069 0.637 -9.285 1.00 15.00 H new ATOM 0 HG12 VAL A 22 -0.018 -0.674 -8.083 1.00 15.00 H new ATOM 0 HG13 VAL A 22 -1.484 -0.419 -9.060 1.00 15.00 H new ATOM 0 HG21 VAL A 22 -1.413 2.654 -8.879 1.00 15.00 H new ATOM 0 HG22 VAL A 22 -2.883 1.677 -8.652 1.00 15.00 H new ATOM 0 HG23 VAL A 22 -2.368 2.818 -7.387 1.00 15.00 H new ATOM 263 N TYR A 23 -1.546 0.174 -4.112 1.00 15.00 N ATOM 264 CA TYR A 23 -1.429 0.652 -2.749 1.00 15.00 C ATOM 265 C TYR A 23 0.033 0.857 -2.395 1.00 15.00 C ATOM 266 O TYR A 23 0.917 0.173 -2.917 1.00 15.00 O ATOM 267 CB TYR A 23 -2.108 -0.298 -1.752 1.00 15.00 C ATOM 268 CG TYR A 23 -1.349 -1.564 -1.416 1.00 15.00 C ATOM 269 CD1 TYR A 23 -0.461 -1.601 -0.350 1.00 15.00 C ATOM 270 CD2 TYR A 23 -1.544 -2.724 -2.144 1.00 15.00 C ATOM 271 CE1 TYR A 23 0.215 -2.761 -0.028 1.00 15.00 C ATOM 272 CE2 TYR A 23 -0.871 -3.888 -1.832 1.00 15.00 C ATOM 273 CZ TYR A 23 0.008 -3.902 -0.772 1.00 15.00 C ATOM 274 OH TYR A 23 0.679 -5.061 -0.449 1.00 15.00 O ATOM 0 H TYR A 23 -1.310 -0.812 -4.225 1.00 15.00 H new ATOM 0 HA TYR A 23 -1.947 1.609 -2.681 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.290 0.249 -0.827 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.082 -0.578 -2.154 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -0.296 -0.709 0.236 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -2.236 -2.719 -2.973 1.00 15.00 H new ATOM 0 HE1 TYR A 23 0.903 -2.774 0.804 1.00 15.00 H new ATOM 0 HE2 TYR A 23 -1.033 -4.782 -2.416 1.00 15.00 H new ATOM 0 HH TYR A 23 0.420 -5.773 -1.071 1.00 15.00 H new ATOM 284 N TYR A 24 0.280 1.791 -1.505 1.00 15.00 N ATOM 285 CA TYR A 24 1.624 2.153 -1.126 1.00 15.00 C ATOM 286 C TYR A 24 2.082 1.282 0.040 1.00 15.00 C ATOM 287 O TYR A 24 1.552 1.364 1.147 1.00 15.00 O ATOM 288 CB TYR A 24 1.671 3.622 -0.712 1.00 15.00 C ATOM 289 CG TYR A 24 1.173 4.583 -1.764 1.00 15.00 C ATOM 290 CD1 TYR A 24 1.990 4.971 -2.814 1.00 15.00 C ATOM 291 CD2 TYR A 24 -0.105 5.121 -1.694 1.00 15.00 C ATOM 292 CE1 TYR A 24 1.550 5.865 -3.765 1.00 15.00 C ATOM 293 CE2 TYR A 24 -0.556 6.014 -2.646 1.00 15.00 C ATOM 294 CZ TYR A 24 0.276 6.384 -3.679 1.00 15.00 C ATOM 295 OH TYR A 24 -0.167 7.266 -4.636 1.00 15.00 O ATOM 0 H TYR A 24 -0.447 2.321 -1.024 1.00 15.00 H new ATOM 0 HA TYR A 24 2.286 1.998 -1.978 1.00 15.00 H new ATOM 0 HB2 TYR A 24 1.076 3.751 0.192 1.00 15.00 H new ATOM 0 HB3 TYR A 24 2.698 3.882 -0.457 1.00 15.00 H new ATOM 0 HD1 TYR A 24 2.988 4.566 -2.888 1.00 15.00 H new ATOM 0 HD2 TYR A 24 -0.757 4.836 -0.882 1.00 15.00 H new ATOM 0 HE1 TYR A 24 2.201 6.158 -4.575 1.00 15.00 H new ATOM 0 HE2 TYR A 24 -1.555 6.420 -2.581 1.00 15.00 H new ATOM 0 HH TYR A 24 -1.086 7.537 -4.431 1.00 15.00 H new ATOM 305 N PHE A 25 3.039 0.415 -0.244 1.00 15.00 N ATOM 306 CA PHE A 25 3.582 -0.502 0.740 1.00 15.00 C ATOM 307 C PHE A 25 4.951 -0.023 1.203 1.00 15.00 C ATOM 308 O PHE A 25 5.852 0.184 0.395 1.00 15.00 O ATOM 309 CB PHE A 25 3.700 -1.912 0.148 1.00 15.00 C ATOM 310 CG PHE A 25 4.449 -2.863 1.036 1.00 15.00 C ATOM 311 CD1 PHE A 25 3.873 -3.370 2.192 1.00 15.00 C ATOM 312 CD2 PHE A 25 5.747 -3.219 0.727 1.00 15.00 C ATOM 313 CE1 PHE A 25 4.585 -4.218 3.018 1.00 15.00 C ATOM 314 CE2 PHE A 25 6.462 -4.056 1.551 1.00 15.00 C ATOM 315 CZ PHE A 25 5.886 -4.557 2.696 1.00 15.00 C ATOM 0 H PHE A 25 3.462 0.328 -1.168 1.00 15.00 H new ATOM 0 HA PHE A 25 2.906 -0.533 1.594 1.00 15.00 H new ATOM 0 HB2 PHE A 25 2.701 -2.307 -0.036 1.00 15.00 H new ATOM 0 HB3 PHE A 25 4.203 -1.853 -0.817 1.00 15.00 H new ATOM 0 HD1 PHE A 25 2.859 -3.099 2.448 1.00 15.00 H new ATOM 0 HD2 PHE A 25 6.206 -2.836 -0.172 1.00 15.00 H new ATOM 0 HE1 PHE A 25 4.127 -4.615 3.912 1.00 15.00 H new ATOM 0 HE2 PHE A 25 7.478 -4.321 1.299 1.00 15.00 H new ATOM 0 HZ PHE A 25 6.449 -5.214 3.342 1.00 15.00 H new ATOM 325 N ASN A 26 5.112 0.125 2.500 1.00 15.00 N ATOM 326 CA ASN A 26 6.369 0.594 3.057 1.00 15.00 C ATOM 327 C ASN A 26 6.889 -0.403 4.085 1.00 15.00 C ATOM 328 O ASN A 26 6.334 -0.514 5.170 1.00 15.00 O ATOM 329 CB ASN A 26 6.160 1.961 3.706 1.00 15.00 C ATOM 330 CG ASN A 26 7.445 2.598 4.185 1.00 15.00 C ATOM 331 OD1 ASN A 26 7.464 3.267 5.214 1.00 15.00 O ATOM 332 ND2 ASN A 26 8.518 2.437 3.424 1.00 15.00 N ATOM 0 H ASN A 26 4.389 -0.072 3.192 1.00 15.00 H new ATOM 0 HA ASN A 26 7.106 0.686 2.259 1.00 15.00 H new ATOM 0 HB2 ASN A 26 5.678 2.626 2.989 1.00 15.00 H new ATOM 0 HB3 ASN A 26 5.479 1.854 4.550 1.00 15.00 H new ATOM 0 HD21 ASN A 26 9.400 2.877 3.686 1.00 15.00 H new ATOM 0 HD22 ASN A 26 8.462 1.873 2.576 1.00 15.00 H new ATOM 339 N HIS A 27 7.938 -1.147 3.746 1.00 15.00 N ATOM 340 CA HIS A 27 8.421 -2.199 4.645 1.00 15.00 C ATOM 341 C HIS A 27 9.396 -1.681 5.693 1.00 15.00 C ATOM 342 O HIS A 27 9.807 -2.437 6.570 1.00 15.00 O ATOM 343 CB HIS A 27 9.041 -3.395 3.897 1.00 15.00 C ATOM 344 CG HIS A 27 9.815 -3.062 2.660 1.00 15.00 C ATOM 345 ND1 HIS A 27 11.105 -2.576 2.661 1.00 15.00 N ATOM 346 CD2 HIS A 27 9.460 -3.178 1.365 1.00 15.00 C ATOM 347 CE1 HIS A 27 11.504 -2.400 1.411 1.00 15.00 C ATOM 348 NE2 HIS A 27 10.521 -2.761 0.609 1.00 15.00 N ATOM 0 H HIS A 27 8.462 -1.048 2.877 1.00 15.00 H new ATOM 0 HA HIS A 27 7.527 -2.552 5.159 1.00 15.00 H new ATOM 0 HB2 HIS A 27 9.701 -3.926 4.583 1.00 15.00 H new ATOM 0 HB3 HIS A 27 8.241 -4.084 3.627 1.00 15.00 H new ATOM 0 HD2 HIS A 27 8.511 -3.535 0.992 1.00 15.00 H new ATOM 0 HE1 HIS A 27 12.468 -2.025 1.101 1.00 15.00 H new ATOM 0 HE2 HIS A 27 10.548 -2.734 -0.410 1.00 15.00 H new ATOM 357 N ILE A 28 9.759 -0.402 5.639 1.00 15.00 N ATOM 358 CA ILE A 28 10.607 0.146 6.690 1.00 15.00 C ATOM 359 C ILE A 28 9.810 0.218 7.992 1.00 15.00 C ATOM 360 O ILE A 28 10.288 -0.191 9.046 1.00 15.00 O ATOM 361 CB ILE A 28 11.222 1.531 6.341 1.00 15.00 C ATOM 362 CG1 ILE A 28 10.157 2.622 6.203 1.00 15.00 C ATOM 363 CG2 ILE A 28 12.039 1.431 5.061 1.00 15.00 C ATOM 364 CD1 ILE A 28 10.712 4.028 6.279 1.00 15.00 C ATOM 0 H ILE A 28 9.490 0.254 4.905 1.00 15.00 H new ATOM 0 HA ILE A 28 11.456 -0.528 6.802 1.00 15.00 H new ATOM 0 HB ILE A 28 11.871 1.816 7.169 1.00 15.00 H new ATOM 0 HG12 ILE A 28 9.641 2.496 5.251 1.00 15.00 H new ATOM 0 HG13 ILE A 28 9.413 2.492 6.988 1.00 15.00 H new ATOM 0 HG21 ILE A 28 12.466 2.406 4.825 1.00 15.00 H new ATOM 0 HG22 ILE A 28 12.842 0.707 5.198 1.00 15.00 H new ATOM 0 HG23 ILE A 28 11.395 1.109 4.243 1.00 15.00 H new ATOM 0 HD11 ILE A 28 9.899 4.746 6.173 1.00 15.00 H new ATOM 0 HD12 ILE A 28 11.203 4.174 7.241 1.00 15.00 H new ATOM 0 HD13 ILE A 28 11.435 4.178 5.477 1.00 15.00 H new ATOM 376 N THR A 29 8.589 0.730 7.906 1.00 15.00 N ATOM 377 CA THR A 29 7.658 0.707 9.025 1.00 15.00 C ATOM 378 C THR A 29 6.806 -0.560 9.006 1.00 15.00 C ATOM 379 O THR A 29 6.112 -0.867 9.976 1.00 15.00 O ATOM 380 CB THR A 29 6.748 1.943 8.997 1.00 15.00 C ATOM 381 OG1 THR A 29 6.239 2.137 7.670 1.00 15.00 O ATOM 382 CG2 THR A 29 7.507 3.180 9.450 1.00 15.00 C ATOM 0 H THR A 29 8.218 1.170 7.064 1.00 15.00 H new ATOM 0 HA THR A 29 8.245 0.717 9.943 1.00 15.00 H new ATOM 0 HB THR A 29 5.917 1.781 9.683 1.00 15.00 H new ATOM 0 HG1 THR A 29 6.910 2.601 7.127 1.00 15.00 H new ATOM 0 HG21 THR A 29 6.843 4.044 9.423 1.00 15.00 H new ATOM 0 HG22 THR A 29 7.869 3.032 10.468 1.00 15.00 H new ATOM 0 HG23 THR A 29 8.354 3.351 8.785 1.00 15.00 H new ATOM 390 N ASN A 30 6.867 -1.278 7.879 1.00 15.00 N ATOM 391 CA ASN A 30 6.072 -2.490 7.655 1.00 15.00 C ATOM 392 C ASN A 30 4.583 -2.150 7.688 1.00 15.00 C ATOM 393 O ASN A 30 3.833 -2.630 8.535 1.00 15.00 O ATOM 394 CB ASN A 30 6.405 -3.581 8.683 1.00 15.00 C ATOM 395 CG ASN A 30 5.967 -4.968 8.234 1.00 15.00 C ATOM 396 OD1 ASN A 30 4.991 -5.126 7.501 1.00 15.00 O ATOM 397 ND2 ASN A 30 6.701 -5.984 8.662 1.00 15.00 N ATOM 0 H ASN A 30 7.471 -1.034 7.094 1.00 15.00 H new ATOM 0 HA ASN A 30 6.324 -2.885 6.671 1.00 15.00 H new ATOM 0 HB2 ASN A 30 7.480 -3.586 8.866 1.00 15.00 H new ATOM 0 HB3 ASN A 30 5.922 -3.341 9.630 1.00 15.00 H new ATOM 0 HD21 ASN A 30 6.464 -6.937 8.385 1.00 15.00 H new ATOM 0 HD22 ASN A 30 7.503 -5.814 9.269 1.00 15.00 H new ATOM 404 N ALA A 31 4.177 -1.273 6.779 1.00 15.00 N ATOM 405 CA ALA A 31 2.790 -0.850 6.676 1.00 15.00 C ATOM 406 C ALA A 31 2.331 -0.879 5.224 1.00 15.00 C ATOM 407 O ALA A 31 3.126 -0.671 4.304 1.00 15.00 O ATOM 408 CB ALA A 31 2.620 0.546 7.263 1.00 15.00 C ATOM 0 H ALA A 31 4.798 -0.838 6.096 1.00 15.00 H new ATOM 0 HA ALA A 31 2.171 -1.543 7.245 1.00 15.00 H new ATOM 0 HB1 ALA A 31 1.577 0.851 7.180 1.00 15.00 H new ATOM 0 HB2 ALA A 31 2.913 0.537 8.313 1.00 15.00 H new ATOM 0 HB3 ALA A 31 3.248 1.249 6.717 1.00 15.00 H new ATOM 414 N SER A 32 1.054 -1.149 5.024 1.00 15.00 N ATOM 415 CA SER A 32 0.475 -1.199 3.695 1.00 15.00 C ATOM 416 C SER A 32 -0.735 -0.268 3.615 1.00 15.00 C ATOM 417 O SER A 32 -1.708 -0.433 4.355 1.00 15.00 O ATOM 418 CB SER A 32 0.098 -2.642 3.364 1.00 15.00 C ATOM 419 OG SER A 32 -0.680 -3.220 4.398 1.00 15.00 O ATOM 0 H SER A 32 0.391 -1.339 5.776 1.00 15.00 H new ATOM 0 HA SER A 32 1.202 -0.856 2.959 1.00 15.00 H new ATOM 0 HB2 SER A 32 -0.460 -2.669 2.428 1.00 15.00 H new ATOM 0 HB3 SER A 32 1.003 -3.231 3.214 1.00 15.00 H new ATOM 0 HG SER A 32 -1.267 -2.538 4.786 1.00 15.00 H new ATOM 425 N GLN A 33 -0.663 0.721 2.731 1.00 15.00 N ATOM 426 CA GLN A 33 -1.658 1.787 2.700 1.00 15.00 C ATOM 427 C GLN A 33 -2.114 2.124 1.287 1.00 15.00 C ATOM 428 O GLN A 33 -1.366 2.711 0.524 1.00 15.00 O ATOM 429 CB GLN A 33 -1.065 3.049 3.319 1.00 15.00 C ATOM 430 CG GLN A 33 -0.773 2.925 4.806 1.00 15.00 C ATOM 431 CD GLN A 33 -0.185 4.190 5.399 1.00 15.00 C ATOM 432 OE1 GLN A 33 -0.456 5.298 4.940 1.00 15.00 O ATOM 433 NE2 GLN A 33 0.624 4.031 6.436 1.00 15.00 N ATOM 0 H GLN A 33 0.071 0.807 2.028 1.00 15.00 H new ATOM 0 HA GLN A 33 -2.522 1.431 3.261 1.00 15.00 H new ATOM 0 HB2 GLN A 33 -0.142 3.299 2.797 1.00 15.00 H new ATOM 0 HB3 GLN A 33 -1.755 3.878 3.162 1.00 15.00 H new ATOM 0 HG2 GLN A 33 -1.695 2.677 5.333 1.00 15.00 H new ATOM 0 HG3 GLN A 33 -0.081 2.098 4.968 1.00 15.00 H new ATOM 0 HE21 GLN A 33 0.824 3.095 6.788 1.00 15.00 H new ATOM 0 HE22 GLN A 33 1.047 4.845 6.883 1.00 15.00 H new ATOM 442 N TRP A 34 -3.347 1.768 0.941 1.00 15.00 N ATOM 443 CA TRP A 34 -3.936 2.232 -0.320 1.00 15.00 C ATOM 444 C TRP A 34 -4.191 3.712 -0.172 1.00 15.00 C ATOM 445 O TRP A 34 -4.229 4.479 -1.136 1.00 15.00 O ATOM 446 CB TRP A 34 -5.280 1.564 -0.640 1.00 15.00 C ATOM 447 CG TRP A 34 -5.337 0.088 -0.447 1.00 15.00 C ATOM 448 CD1 TRP A 34 -4.556 -0.674 0.351 1.00 15.00 C ATOM 449 CD2 TRP A 34 -6.274 -0.804 -1.044 1.00 15.00 C ATOM 450 NE1 TRP A 34 -4.940 -1.975 0.273 1.00 15.00 N ATOM 451 CE2 TRP A 34 -5.991 -2.082 -0.563 1.00 15.00 C ATOM 452 CE3 TRP A 34 -7.317 -0.638 -1.934 1.00 15.00 C ATOM 453 CZ2 TRP A 34 -6.710 -3.200 -0.928 1.00 15.00 C ATOM 454 CZ3 TRP A 34 -8.048 -1.749 -2.313 1.00 15.00 C ATOM 455 CH2 TRP A 34 -7.741 -3.022 -1.806 1.00 15.00 C ATOM 0 H TRP A 34 -3.953 1.170 1.502 1.00 15.00 H new ATOM 0 HA TRP A 34 -3.244 1.986 -1.126 1.00 15.00 H new ATOM 0 HB2 TRP A 34 -6.048 2.022 -0.017 1.00 15.00 H new ATOM 0 HB3 TRP A 34 -5.536 1.785 -1.676 1.00 15.00 H new ATOM 0 HD1 TRP A 34 -3.746 -0.303 0.961 1.00 15.00 H new ATOM 0 HE1 TRP A 34 -4.501 -2.750 0.770 1.00 15.00 H new ATOM 0 HE3 TRP A 34 -7.557 0.339 -2.326 1.00 15.00 H new ATOM 0 HZ2 TRP A 34 -6.468 -4.177 -0.536 1.00 15.00 H new ATOM 0 HZ3 TRP A 34 -8.866 -1.636 -3.009 1.00 15.00 H new ATOM 0 HH2 TRP A 34 -8.329 -3.873 -2.115 1.00 15.00 H new ATOM 466 N GLU A 35 -4.410 4.066 1.076 1.00 15.00 N ATOM 467 CA GLU A 35 -4.699 5.409 1.479 1.00 15.00 C ATOM 468 C GLU A 35 -3.391 6.204 1.493 1.00 15.00 C ATOM 469 O GLU A 35 -2.323 5.643 1.733 1.00 15.00 O ATOM 470 CB GLU A 35 -5.386 5.334 2.847 1.00 15.00 C ATOM 471 CG GLU A 35 -4.459 4.980 3.996 1.00 15.00 C ATOM 472 CD GLU A 35 -5.191 4.898 5.320 1.00 15.00 C ATOM 473 OE1 GLU A 35 -5.886 3.887 5.557 1.00 15.00 O ATOM 474 OE2 GLU A 35 -5.069 5.836 6.131 1.00 15.00 O1- ATOM 0 H GLU A 35 -4.390 3.404 1.852 1.00 15.00 H new ATOM 0 HA GLU A 35 -5.371 5.926 0.794 1.00 15.00 H new ATOM 0 HB2 GLU A 35 -5.855 6.295 3.058 1.00 15.00 H new ATOM 0 HB3 GLU A 35 -6.184 4.593 2.799 1.00 15.00 H new ATOM 0 HG2 GLU A 35 -3.977 4.024 3.790 1.00 15.00 H new ATOM 0 HG3 GLU A 35 -3.669 5.727 4.066 1.00 15.00 H new ATOM 481 N ARG A 36 -3.470 7.502 1.245 1.00 15.00 N ATOM 482 CA ARG A 36 -2.277 8.288 0.943 1.00 15.00 C ATOM 483 C ARG A 36 -1.373 8.450 2.171 1.00 15.00 C ATOM 484 O ARG A 36 -1.818 8.893 3.230 1.00 15.00 O ATOM 485 CB ARG A 36 -2.685 9.658 0.396 1.00 15.00 C ATOM 486 CG ARG A 36 -1.519 10.481 -0.127 1.00 15.00 C ATOM 487 CD ARG A 36 -1.986 11.823 -0.673 1.00 15.00 C ATOM 488 NE ARG A 36 -2.866 11.673 -1.833 1.00 15.00 N ATOM 489 CZ ARG A 36 -4.062 12.255 -1.945 1.00 15.00 C ATOM 490 NH1 ARG A 36 -4.550 12.980 -0.943 1.00 15.00 N1+ ATOM 491 NH2 ARG A 36 -4.771 12.105 -3.056 1.00 15.00 N ATOM 0 H ARG A 36 -4.340 8.034 1.246 1.00 15.00 H new ATOM 0 HA ARG A 36 -1.703 7.751 0.188 1.00 15.00 H new ATOM 0 HB2 ARG A 36 -3.408 9.518 -0.408 1.00 15.00 H new ATOM 0 HB3 ARG A 36 -3.189 10.218 1.184 1.00 15.00 H new ATOM 0 HG2 ARG A 36 -0.798 10.644 0.674 1.00 15.00 H new ATOM 0 HG3 ARG A 36 -1.004 9.927 -0.912 1.00 15.00 H new ATOM 0 HD2 ARG A 36 -2.511 12.369 0.111 1.00 15.00 H new ATOM 0 HD3 ARG A 36 -1.119 12.421 -0.952 1.00 15.00 H new ATOM 0 HE ARG A 36 -2.545 11.087 -2.604 1.00 15.00 H new ATOM 0 HH11 ARG A 36 -4.010 13.093 -0.085 1.00 15.00 H new ATOM 0 HH12 ARG A 36 -5.464 13.423 -1.032 1.00 15.00 H new ATOM 0 HH21 ARG A 36 -4.402 11.545 -3.825 1.00 15.00 H new ATOM 0 HH22 ARG A 36 -5.685 12.550 -3.142 1.00 15.00 H new ATOM 505 N PRO A 37 -0.081 8.090 2.020 1.00 15.00 N ATOM 506 CA PRO A 37 0.910 8.149 3.105 1.00 15.00 C ATOM 507 C PRO A 37 1.116 9.562 3.645 1.00 15.00 C ATOM 508 O PRO A 37 1.463 9.751 4.812 1.00 15.00 O ATOM 509 CB PRO A 37 2.210 7.648 2.456 1.00 15.00 C ATOM 510 CG PRO A 37 1.981 7.737 0.985 1.00 15.00 C ATOM 511 CD PRO A 37 0.506 7.571 0.774 1.00 15.00 C ATOM 0 HA PRO A 37 0.585 7.556 3.960 1.00 15.00 H new ATOM 0 HB2 PRO A 37 3.060 8.259 2.758 1.00 15.00 H new ATOM 0 HB3 PRO A 37 2.430 6.624 2.758 1.00 15.00 H new ATOM 0 HG2 PRO A 37 2.323 8.696 0.596 1.00 15.00 H new ATOM 0 HG3 PRO A 37 2.538 6.962 0.458 1.00 15.00 H new ATOM 0 HD2 PRO A 37 0.160 8.130 -0.096 1.00 15.00 H new ATOM 0 HD3 PRO A 37 0.239 6.527 0.609 1.00 15.00 H new ATOM 519 N SER A 38 0.935 10.550 2.784 1.00 15.00 N ATOM 520 CA SER A 38 1.125 11.934 3.170 1.00 15.00 C ATOM 521 C SER A 38 0.301 12.847 2.274 1.00 15.00 C ATOM 522 O SER A 38 0.560 12.955 1.075 1.00 15.00 O ATOM 523 CB SER A 38 2.611 12.308 3.091 1.00 15.00 C ATOM 524 OG SER A 38 2.846 13.608 3.610 1.00 15.00 O ATOM 0 H SER A 38 0.656 10.416 1.812 1.00 15.00 H new ATOM 0 HA SER A 38 0.789 12.060 4.199 1.00 15.00 H new ATOM 0 HB2 SER A 38 3.201 11.580 3.648 1.00 15.00 H new ATOM 0 HB3 SER A 38 2.945 12.263 2.054 1.00 15.00 H new ATOM 0 HG SER A 38 3.801 13.817 3.548 1.00 15.00 H new ATOM 530 N GLY A 39 -0.711 13.468 2.856 1.00 15.00 N ATOM 531 CA GLY A 39 -1.530 14.408 2.127 1.00 15.00 C ATOM 532 C GLY A 39 -2.034 15.504 3.036 1.00 15.00 C ATOM 533 O GLY A 39 -1.333 16.525 3.184 1.00 15.00 O ATOM 534 OXT GLY A 39 -3.105 15.325 3.646 1.00 15.00 O ATOM 0 H GLY A 39 -0.981 13.335 3.831 1.00 15.00 H new ATOM 0 HA2 GLY A 39 -0.952 14.844 1.312 1.00 15.00 H new ATOM 0 HA3 GLY A 39 -2.375 13.887 1.676 1.00 15.00 H new TER 538 GLY A 39 ATOM 539 N ARG B 208 0.201 -11.754 -0.666 1.00 15.00 N ATOM 540 CA ARG B 208 -0.795 -12.595 0.036 1.00 15.00 C ATOM 541 C ARG B 208 -1.445 -11.825 1.182 1.00 15.00 C ATOM 542 O ARG B 208 -2.302 -12.352 1.880 1.00 15.00 O ATOM 543 CB ARG B 208 -0.142 -13.874 0.579 1.00 15.00 C ATOM 544 CG ARG B 208 0.059 -14.972 -0.458 1.00 15.00 C ATOM 545 CD ARG B 208 1.124 -14.615 -1.487 1.00 15.00 C ATOM 546 NE ARG B 208 1.253 -15.640 -2.516 1.00 15.00 N ATOM 547 CZ ARG B 208 1.815 -15.437 -3.711 1.00 15.00 C ATOM 548 NH1 ARG B 208 2.346 -14.256 -4.010 1.00 15.00 N1+ ATOM 549 NH2 ARG B 208 1.857 -16.420 -4.600 1.00 15.00 N ATOM 0 HA ARG B 208 -1.564 -12.869 -0.686 1.00 15.00 H new ATOM 0 HB2 ARG B 208 0.826 -13.618 1.010 1.00 15.00 H new ATOM 0 HB3 ARG B 208 -0.758 -14.265 1.389 1.00 15.00 H new ATOM 0 HG2 ARG B 208 0.341 -15.896 0.046 1.00 15.00 H new ATOM 0 HG3 ARG B 208 -0.885 -15.163 -0.968 1.00 15.00 H new ATOM 0 HD2 ARG B 208 0.873 -13.662 -1.953 1.00 15.00 H new ATOM 0 HD3 ARG B 208 2.083 -14.482 -0.986 1.00 15.00 H new ATOM 0 HE ARG B 208 0.891 -16.571 -2.310 1.00 15.00 H new ATOM 0 HH11 ARG B 208 2.326 -13.500 -3.326 1.00 15.00 H new ATOM 0 HH12 ARG B 208 2.774 -14.106 -4.924 1.00 15.00 H new ATOM 0 HH21 ARG B 208 1.460 -17.331 -4.372 1.00 15.00 H new ATOM 0 HH22 ARG B 208 2.286 -16.265 -5.512 1.00 15.00 H new ATOM 565 N ILE B 209 -1.034 -10.577 1.378 1.00 15.00 N ATOM 566 CA ILE B 209 -1.641 -9.736 2.399 1.00 15.00 C ATOM 567 C ILE B 209 -2.262 -8.519 1.743 1.00 15.00 C ATOM 568 O ILE B 209 -1.551 -7.733 1.115 1.00 15.00 O ATOM 569 CB ILE B 209 -0.617 -9.236 3.453 1.00 15.00 C ATOM 570 CG1 ILE B 209 0.266 -10.375 3.974 1.00 15.00 C ATOM 571 CG2 ILE B 209 -1.338 -8.571 4.615 1.00 15.00 C ATOM 572 CD1 ILE B 209 1.483 -10.644 3.115 1.00 15.00 C ATOM 0 H ILE B 209 -0.288 -10.129 0.846 1.00 15.00 H new ATOM 0 HA ILE B 209 -2.386 -10.347 2.908 1.00 15.00 H new ATOM 0 HB ILE B 209 0.029 -8.509 2.961 1.00 15.00 H new ATOM 0 HG12 ILE B 209 0.592 -10.136 4.986 1.00 15.00 H new ATOM 0 HG13 ILE B 209 -0.331 -11.285 4.038 1.00 15.00 H new ATOM 0 HG21 ILE B 209 -0.608 -8.225 5.346 1.00 15.00 H new ATOM 0 HG22 ILE B 209 -1.914 -7.722 4.248 1.00 15.00 H new ATOM 0 HG23 ILE B 209 -2.010 -9.289 5.085 1.00 15.00 H new ATOM 0 HD11 ILE B 209 2.059 -11.463 3.546 1.00 15.00 H new ATOM 0 HD12 ILE B 209 1.165 -10.915 2.108 1.00 15.00 H new ATOM 0 HD13 ILE B 209 2.102 -9.748 3.071 1.00 15.00 H new HETATM 584 N SEP B 210 -3.573 -8.362 1.844 1.00 15.00 N HETATM 585 CA SEP B 210 -4.177 -7.147 1.357 1.00 15.00 C HETATM 586 CB SEP B 210 -5.281 -7.362 0.362 1.00 15.00 C HETATM 587 OG SEP B 210 -6.394 -8.032 0.930 1.00 15.00 O HETATM 588 C SEP B 210 -4.633 -6.228 2.475 1.00 15.00 C HETATM 589 O SEP B 210 -5.324 -6.598 3.426 1.00 15.00 O HETATM 590 P SEP B 210 -6.432 -9.640 1.148 1.00 15.00 P HETATM 591 O1P SEP B 210 -7.830 -10.076 1.230 1.00 15.00 O HETATM 592 O2P SEP B 210 -5.724 -9.964 2.394 1.00 15.00 O HETATM 593 O3P SEP B 210 -5.762 -10.274 0.011 1.00 15.00 O HETATM 0 HB3 SEP B 210 -5.603 -6.399 -0.034 1.00 15.00 H new HETATM 0 HB2 SEP B 210 -4.901 -7.942 -0.479 1.00 15.00 H new HETATM 0 HA SEP B 210 -3.371 -6.650 0.818 1.00 15.00 H new ATOM 598 N PRO B 211 -4.213 -4.999 2.290 1.00 15.00 N ATOM 599 CA PRO B 211 -4.402 -3.849 3.192 1.00 15.00 C ATOM 600 C PRO B 211 -5.803 -3.275 3.224 1.00 15.00 C ATOM 601 O PRO B 211 -6.500 -3.149 2.224 1.00 15.00 O ATOM 602 CB PRO B 211 -3.471 -2.802 2.582 1.00 15.00 C ATOM 603 CG PRO B 211 -2.604 -3.530 1.619 1.00 15.00 C ATOM 604 CD PRO B 211 -3.455 -4.636 1.107 1.00 15.00 C ATOM 0 HA PRO B 211 -4.207 -4.145 4.223 1.00 15.00 H new ATOM 0 HB2 PRO B 211 -4.040 -2.020 2.079 1.00 15.00 H new ATOM 0 HB3 PRO B 211 -2.874 -2.316 3.353 1.00 15.00 H new ATOM 0 HG2 PRO B 211 -2.275 -2.877 0.811 1.00 15.00 H new ATOM 0 HG3 PRO B 211 -1.707 -3.913 2.105 1.00 15.00 H new ATOM 0 HD2 PRO B 211 -4.101 -4.311 0.291 1.00 15.00 H new ATOM 0 HD3 PRO B 211 -2.861 -5.469 0.731 1.00 15.00 H new ATOM 612 N PRO B 212 -6.189 -2.955 4.432 1.00 15.00 N ATOM 613 CA PRO B 212 -7.336 -2.090 4.756 1.00 15.00 C ATOM 614 C PRO B 212 -7.116 -0.596 4.418 1.00 15.00 C ATOM 615 O PRO B 212 -6.080 -0.018 4.759 1.00 15.00 O ATOM 616 CB PRO B 212 -7.424 -2.249 6.278 1.00 15.00 C ATOM 617 CG PRO B 212 -6.027 -2.606 6.685 1.00 15.00 C ATOM 618 CD PRO B 212 -5.532 -3.497 5.626 1.00 15.00 C ATOM 0 HA PRO B 212 -8.222 -2.371 4.187 1.00 15.00 H new ATOM 0 HB2 PRO B 212 -7.757 -1.328 6.757 1.00 15.00 H new ATOM 0 HB3 PRO B 212 -8.133 -3.028 6.558 1.00 15.00 H new ATOM 0 HG2 PRO B 212 -5.404 -1.716 6.774 1.00 15.00 H new ATOM 0 HG3 PRO B 212 -6.014 -3.103 7.655 1.00 15.00 H new ATOM 0 HD2 PRO B 212 -4.446 -3.466 5.542 1.00 15.00 H new ATOM 0 HD3 PRO B 212 -5.808 -4.536 5.806 1.00 15.00 H new ATOM 626 N LEU B 213 -8.097 0.017 3.748 1.00 15.00 N ATOM 627 CA LEU B 213 -8.193 1.482 3.645 1.00 15.00 C ATOM 628 C LEU B 213 -9.680 1.867 3.580 1.00 15.00 C ATOM 629 O LEU B 213 -10.532 1.034 3.261 1.00 15.00 O ATOM 630 CB LEU B 213 -7.446 2.080 2.427 1.00 15.00 C ATOM 631 CG LEU B 213 -8.342 2.420 1.248 1.00 15.00 C ATOM 632 CD1 LEU B 213 -7.674 3.414 0.313 1.00 15.00 C ATOM 633 CD2 LEU B 213 -8.757 1.165 0.499 1.00 15.00 C ATOM 0 H LEU B 213 -8.844 -0.482 3.264 1.00 15.00 H new ATOM 0 HA LEU B 213 -7.705 1.899 4.526 1.00 15.00 H new ATOM 0 HB2 LEU B 213 -6.924 2.983 2.744 1.00 15.00 H new ATOM 0 HB3 LEU B 213 -6.686 1.371 2.098 1.00 15.00 H new ATOM 0 HG LEU B 213 -9.242 2.891 1.644 1.00 15.00 H new ATOM 0 HD11 LEU B 213 -8.342 3.636 -0.520 1.00 15.00 H new ATOM 0 HD12 LEU B 213 -7.454 4.333 0.856 1.00 15.00 H new ATOM 0 HD13 LEU B 213 -6.747 2.987 -0.069 1.00 15.00 H new ATOM 0 HD21 LEU B 213 -9.398 1.437 -0.340 1.00 15.00 H new ATOM 0 HD22 LEU B 213 -7.870 0.653 0.127 1.00 15.00 H new ATOM 0 HD23 LEU B 213 -9.302 0.503 1.172 1.00 15.00 H new ATOM 645 N PRO B 214 -9.991 3.133 3.869 1.00 15.00 N ATOM 646 CA PRO B 214 -11.370 3.640 3.947 1.00 15.00 C ATOM 647 C PRO B 214 -12.130 3.688 2.613 1.00 15.00 C ATOM 648 O PRO B 214 -13.358 3.785 2.611 1.00 15.00 O ATOM 649 CB PRO B 214 -11.199 5.056 4.504 1.00 15.00 C ATOM 650 CG PRO B 214 -9.792 5.437 4.180 1.00 15.00 C ATOM 651 CD PRO B 214 -9.004 4.160 4.191 1.00 15.00 C ATOM 0 HA PRO B 214 -11.976 2.971 4.557 1.00 15.00 H new ATOM 0 HB2 PRO B 214 -11.909 5.747 4.049 1.00 15.00 H new ATOM 0 HB3 PRO B 214 -11.376 5.080 5.579 1.00 15.00 H new ATOM 0 HG2 PRO B 214 -9.734 5.923 3.206 1.00 15.00 H new ATOM 0 HG3 PRO B 214 -9.401 6.143 4.912 1.00 15.00 H new ATOM 0 HD2 PRO B 214 -8.198 4.182 3.458 1.00 15.00 H new ATOM 0 HD3 PRO B 214 -8.546 3.982 5.164 1.00 15.00 H new ATOM 659 N PHE B 215 -11.429 3.647 1.482 1.00 15.00 N ATOM 660 CA PHE B 215 -12.100 3.724 0.185 1.00 15.00 C ATOM 661 C PHE B 215 -11.403 2.858 -0.863 1.00 15.00 C ATOM 662 O PHE B 215 -11.948 1.789 -1.203 1.00 15.00 O ATOM 663 CB PHE B 215 -12.236 5.186 -0.294 1.00 15.00 C ATOM 664 CG PHE B 215 -10.946 5.969 -0.373 1.00 15.00 C ATOM 665 CD1 PHE B 215 -10.419 6.572 0.756 1.00 15.00 C ATOM 666 CD2 PHE B 215 -10.274 6.113 -1.579 1.00 15.00 C ATOM 667 CE1 PHE B 215 -9.245 7.299 0.689 1.00 15.00 C ATOM 668 CE2 PHE B 215 -9.100 6.839 -1.652 1.00 15.00 C ATOM 669 CZ PHE B 215 -8.585 7.432 -0.516 1.00 15.00 C ATOM 670 OXT PHE B 215 -10.317 3.232 -1.341 1.00 15.00 O ATOM 0 H PHE B 215 -10.414 3.562 1.435 1.00 15.00 H new ATOM 0 HA PHE B 215 -13.106 3.326 0.318 1.00 15.00 H new ATOM 0 HB2 PHE B 215 -12.701 5.185 -1.280 1.00 15.00 H new ATOM 0 HB3 PHE B 215 -12.917 5.708 0.378 1.00 15.00 H new ATOM 0 HD1 PHE B 215 -10.932 6.473 1.701 1.00 15.00 H new ATOM 0 HD2 PHE B 215 -10.673 5.652 -2.471 1.00 15.00 H new ATOM 0 HE1 PHE B 215 -8.845 7.762 1.579 1.00 15.00 H new ATOM 0 HE2 PHE B 215 -8.586 6.942 -2.596 1.00 15.00 H new ATOM 0 HZ PHE B 215 -7.667 7.999 -0.570 1.00 15.00 H new TER 680 PHE B 215