USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 341 hydrogens (6 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 179 TPO H2 : B 179 TPO N : B 178 GLU C :(H bumps) USER MOD NoAdj-H: B 179 TPO H : B 179 TPO N : B 178 GLU C :(H bumps) USER MOD Set 1.1: A 42 SER OG : rot -134:sc= 0.565 USER MOD Set 1.2: A 45 SER OG : rot -10:sc= 0.222 USER MOD Set 2.1: A 30 ASN : amide:sc= -0.276 K(o=-0.28,f=-6.9!) USER MOD Set 2.2: A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl -160:sc= -0.302 (180deg=-1.28) USER MOD Single : A 20 SER OG : rot 92:sc= -0.646 USER MOD Single : A 22 SER OG : rot -93:sc= 1.11 USER MOD Single : A 23 SER OG : rot -28:sc= 0.403 USER MOD Single : A 27 TYR OH : rot 16:sc= -1.73! USER MOD Single : A 28 TYR OH : rot 180:sc= -2.02! USER MOD Single : A 31 HIS : no HD1:sc= -0.211 X(o=-0.21,f=-0.21) USER MOD Single : A 34 ASN : amide:sc= -0.0175 K(o=-0.018,f=-1) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -4.09! C(o=-4.1!,f=-4.7!) USER MOD Single : A 44 ASN : amide:sc=-0.00242 K(o=-0.0024,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 10 -8.217 -11.365 -6.840 1.00 15.00 N ATOM 2 CA LYS A 10 -9.133 -10.544 -6.017 1.00 15.00 C ATOM 3 C LYS A 10 -8.423 -10.032 -4.769 1.00 15.00 C ATOM 4 O LYS A 10 -7.955 -10.815 -3.940 1.00 15.00 O ATOM 5 CB LYS A 10 -10.362 -11.367 -5.626 1.00 15.00 C ATOM 6 CG LYS A 10 -11.423 -10.577 -4.875 1.00 15.00 C ATOM 7 CD LYS A 10 -12.637 -11.438 -4.572 1.00 15.00 C ATOM 8 CE LYS A 10 -13.264 -11.978 -5.847 1.00 15.00 C ATOM 9 NZ LYS A 10 -14.329 -12.974 -5.568 1.00 15.00 N1+ ATOM 0 HA LYS A 10 -9.453 -9.684 -6.606 1.00 15.00 H new ATOM 0 HB2 LYS A 10 -10.807 -11.787 -6.528 1.00 15.00 H new ATOM 0 HB3 LYS A 10 -10.043 -12.206 -5.008 1.00 15.00 H new ATOM 0 HG2 LYS A 10 -11.004 -10.194 -3.944 1.00 15.00 H new ATOM 0 HG3 LYS A 10 -11.725 -9.714 -5.468 1.00 15.00 H new ATOM 0 HD2 LYS A 10 -12.345 -12.268 -3.928 1.00 15.00 H new ATOM 0 HD3 LYS A 10 -13.373 -10.852 -4.022 1.00 15.00 H new ATOM 0 HE2 LYS A 10 -13.682 -11.152 -6.422 1.00 15.00 H new ATOM 0 HE3 LYS A 10 -12.492 -12.437 -6.464 1.00 15.00 H new ATOM 0 HZ1 LYS A 10 -14.729 -13.315 -6.465 1.00 15.00 H new ATOM 0 HZ2 LYS A 10 -13.926 -13.775 -5.041 1.00 15.00 H new ATOM 0 HZ3 LYS A 10 -15.080 -12.530 -5.001 1.00 15.00 H new ATOM 25 N LEU A 11 -8.354 -8.717 -4.644 1.00 15.00 N ATOM 26 CA LEU A 11 -7.686 -8.074 -3.522 1.00 15.00 C ATOM 27 C LEU A 11 -8.713 -7.324 -2.679 1.00 15.00 C ATOM 28 O LEU A 11 -9.879 -7.234 -3.068 1.00 15.00 O ATOM 29 CB LEU A 11 -6.607 -7.101 -4.028 1.00 15.00 C ATOM 30 CG LEU A 11 -5.343 -7.743 -4.617 1.00 15.00 C ATOM 31 CD1 LEU A 11 -5.602 -8.327 -6.000 1.00 15.00 C ATOM 32 CD2 LEU A 11 -4.214 -6.727 -4.672 1.00 15.00 C ATOM 0 H LEU A 11 -8.759 -8.065 -5.316 1.00 15.00 H new ATOM 0 HA LEU A 11 -7.204 -8.837 -2.910 1.00 15.00 H new ATOM 0 HB2 LEU A 11 -7.052 -6.460 -4.788 1.00 15.00 H new ATOM 0 HB3 LEU A 11 -6.311 -6.456 -3.201 1.00 15.00 H new ATOM 0 HG LEU A 11 -5.050 -8.564 -3.963 1.00 15.00 H new ATOM 0 HD11 LEU A 11 -4.685 -8.772 -6.384 1.00 15.00 H new ATOM 0 HD12 LEU A 11 -6.376 -9.091 -5.933 1.00 15.00 H new ATOM 0 HD13 LEU A 11 -5.931 -7.536 -6.673 1.00 15.00 H new ATOM 0 HD21 LEU A 11 -3.323 -7.195 -5.092 1.00 15.00 H new ATOM 0 HD22 LEU A 11 -4.511 -5.886 -5.299 1.00 15.00 H new ATOM 0 HD23 LEU A 11 -3.996 -6.370 -3.665 1.00 15.00 H new ATOM 44 N PRO A 12 -8.318 -6.794 -1.506 1.00 15.00 N ATOM 45 CA PRO A 12 -9.198 -5.940 -0.701 1.00 15.00 C ATOM 46 C PRO A 12 -9.634 -4.689 -1.470 1.00 15.00 C ATOM 47 O PRO A 12 -8.811 -3.889 -1.904 1.00 15.00 O ATOM 48 CB PRO A 12 -8.333 -5.554 0.505 1.00 15.00 C ATOM 49 CG PRO A 12 -7.286 -6.611 0.579 1.00 15.00 C ATOM 50 CD PRO A 12 -7.026 -7.030 -0.838 1.00 15.00 C ATOM 0 HA PRO A 12 -10.121 -6.450 -0.424 1.00 15.00 H new ATOM 0 HB2 PRO A 12 -7.890 -4.567 0.373 1.00 15.00 H new ATOM 0 HB3 PRO A 12 -8.924 -5.519 1.420 1.00 15.00 H new ATOM 0 HG2 PRO A 12 -6.378 -6.230 1.047 1.00 15.00 H new ATOM 0 HG3 PRO A 12 -7.624 -7.455 1.180 1.00 15.00 H new ATOM 0 HD2 PRO A 12 -6.227 -6.443 -1.290 1.00 15.00 H new ATOM 0 HD3 PRO A 12 -6.727 -8.076 -0.899 1.00 15.00 H new ATOM 58 N PRO A 13 -10.952 -4.523 -1.650 1.00 15.00 N ATOM 59 CA PRO A 13 -11.534 -3.438 -2.457 1.00 15.00 C ATOM 60 C PRO A 13 -11.445 -2.062 -1.795 1.00 15.00 C ATOM 61 O PRO A 13 -12.030 -1.091 -2.279 1.00 15.00 O ATOM 62 CB PRO A 13 -12.995 -3.860 -2.606 1.00 15.00 C ATOM 63 CG PRO A 13 -13.273 -4.717 -1.419 1.00 15.00 C ATOM 64 CD PRO A 13 -11.983 -5.416 -1.100 1.00 15.00 C ATOM 0 HA PRO A 13 -10.998 -3.317 -3.399 1.00 15.00 H new ATOM 0 HB2 PRO A 13 -13.655 -2.993 -2.630 1.00 15.00 H new ATOM 0 HB3 PRO A 13 -13.155 -4.408 -3.534 1.00 15.00 H new ATOM 0 HG2 PRO A 13 -13.610 -4.116 -0.574 1.00 15.00 H new ATOM 0 HG3 PRO A 13 -14.063 -5.436 -1.634 1.00 15.00 H new ATOM 0 HD2 PRO A 13 -11.859 -5.556 -0.026 1.00 15.00 H new ATOM 0 HD3 PRO A 13 -11.941 -6.405 -1.557 1.00 15.00 H new ATOM 72 N GLY A 14 -10.710 -1.980 -0.698 1.00 15.00 N ATOM 73 CA GLY A 14 -10.509 -0.712 -0.029 1.00 15.00 C ATOM 74 C GLY A 14 -9.104 -0.189 -0.243 1.00 15.00 C ATOM 75 O GLY A 14 -8.599 0.599 0.546 1.00 15.00 O ATOM 0 H GLY A 14 -10.246 -2.774 -0.256 1.00 15.00 H new ATOM 0 HA2 GLY A 14 -11.230 0.016 -0.402 1.00 15.00 H new ATOM 0 HA3 GLY A 14 -10.696 -0.829 1.038 1.00 15.00 H new ATOM 79 N TRP A 15 -8.509 -0.593 -1.352 1.00 15.00 N ATOM 80 CA TRP A 15 -7.104 -0.330 -1.647 1.00 15.00 C ATOM 81 C TRP A 15 -6.825 0.987 -2.399 1.00 15.00 C ATOM 82 O TRP A 15 -7.436 1.284 -3.427 1.00 15.00 O ATOM 83 CB TRP A 15 -6.538 -1.492 -2.468 1.00 15.00 C ATOM 84 CG TRP A 15 -5.900 -2.633 -1.705 1.00 15.00 C ATOM 85 CD1 TRP A 15 -5.711 -3.909 -2.163 1.00 15.00 C ATOM 86 CD2 TRP A 15 -5.273 -2.580 -0.412 1.00 15.00 C ATOM 87 NE1 TRP A 15 -4.943 -4.624 -1.274 1.00 15.00 N ATOM 88 CE2 TRP A 15 -4.676 -3.841 -0.184 1.00 15.00 C ATOM 89 CE3 TRP A 15 -5.145 -1.594 0.567 1.00 15.00 C ATOM 90 CZ2 TRP A 15 -3.944 -4.122 0.976 1.00 15.00 C ATOM 91 CZ3 TRP A 15 -4.444 -1.886 1.716 1.00 15.00 C ATOM 92 CH2 TRP A 15 -3.846 -3.132 1.905 1.00 15.00 C ATOM 0 H TRP A 15 -8.989 -1.118 -2.083 1.00 15.00 H new ATOM 0 HA TRP A 15 -6.617 -0.230 -0.677 1.00 15.00 H new ATOM 0 HB2 TRP A 15 -7.346 -1.901 -3.075 1.00 15.00 H new ATOM 0 HB3 TRP A 15 -5.795 -1.089 -3.156 1.00 15.00 H new ATOM 0 HD1 TRP A 15 -6.108 -4.298 -3.089 1.00 15.00 H new ATOM 0 HE1 TRP A 15 -4.624 -5.584 -1.406 1.00 15.00 H new ATOM 0 HE3 TRP A 15 -5.588 -0.619 0.426 1.00 15.00 H new ATOM 0 HZ2 TRP A 15 -3.477 -5.084 1.127 1.00 15.00 H new ATOM 0 HZ3 TRP A 15 -4.355 -1.135 2.487 1.00 15.00 H new ATOM 0 HH2 TRP A 15 -3.290 -3.316 2.813 1.00 15.00 H new ATOM 103 N GLU A 16 -5.871 1.752 -1.850 1.00 15.00 N ATOM 104 CA GLU A 16 -5.217 2.884 -2.529 1.00 15.00 C ATOM 105 C GLU A 16 -3.749 2.504 -2.782 1.00 15.00 C ATOM 106 O GLU A 16 -2.979 2.345 -1.831 1.00 15.00 O ATOM 107 CB GLU A 16 -5.307 4.164 -1.659 1.00 15.00 C ATOM 108 CG GLU A 16 -4.387 5.315 -2.069 1.00 15.00 C ATOM 109 CD GLU A 16 -4.588 5.775 -3.505 1.00 15.00 C ATOM 110 OE1 GLU A 16 -4.539 4.935 -4.431 1.00 15.00 O ATOM 111 OE2 GLU A 16 -4.792 6.989 -3.712 1.00 15.00 O1- ATOM 0 H GLU A 16 -5.524 1.600 -0.903 1.00 15.00 H new ATOM 0 HA GLU A 16 -5.717 3.094 -3.475 1.00 15.00 H new ATOM 0 HB2 GLU A 16 -6.336 4.522 -1.679 1.00 15.00 H new ATOM 0 HB3 GLU A 16 -5.083 3.895 -0.627 1.00 15.00 H new ATOM 0 HG2 GLU A 16 -4.554 6.159 -1.399 1.00 15.00 H new ATOM 0 HG3 GLU A 16 -3.350 5.005 -1.938 1.00 15.00 H new ATOM 118 N LYS A 17 -3.377 2.334 -4.050 1.00 15.00 N ATOM 119 CA LYS A 17 -2.084 1.742 -4.410 1.00 15.00 C ATOM 120 C LYS A 17 -1.050 2.771 -4.854 1.00 15.00 C ATOM 121 O LYS A 17 -1.209 3.417 -5.895 1.00 15.00 O ATOM 122 CB LYS A 17 -2.262 0.719 -5.540 1.00 15.00 C ATOM 123 CG LYS A 17 -0.949 0.170 -6.083 1.00 15.00 C ATOM 124 CD LYS A 17 -1.168 -0.719 -7.297 1.00 15.00 C ATOM 125 CE LYS A 17 -1.682 -2.094 -6.910 1.00 15.00 C ATOM 126 NZ LYS A 17 -2.021 -2.909 -8.105 1.00 15.00 N1+ ATOM 0 H LYS A 17 -3.953 2.598 -4.849 1.00 15.00 H new ATOM 0 HA LYS A 17 -1.714 1.264 -3.503 1.00 15.00 H new ATOM 0 HB2 LYS A 17 -2.869 -0.110 -5.175 1.00 15.00 H new ATOM 0 HB3 LYS A 17 -2.816 1.185 -6.355 1.00 15.00 H new ATOM 0 HG2 LYS A 17 -0.293 0.998 -6.352 1.00 15.00 H new ATOM 0 HG3 LYS A 17 -0.442 -0.398 -5.303 1.00 15.00 H new ATOM 0 HD2 LYS A 17 -1.880 -0.243 -7.971 1.00 15.00 H new ATOM 0 HD3 LYS A 17 -0.231 -0.823 -7.844 1.00 15.00 H new ATOM 0 HE2 LYS A 17 -0.927 -2.612 -6.318 1.00 15.00 H new ATOM 0 HE3 LYS A 17 -2.564 -1.989 -6.279 1.00 15.00 H new ATOM 0 HZ1 LYS A 17 -2.369 -3.841 -7.802 1.00 15.00 H new ATOM 0 HZ2 LYS A 17 -2.759 -2.427 -8.656 1.00 15.00 H new ATOM 0 HZ3 LYS A 17 -1.173 -3.030 -8.694 1.00 15.00 H new ATOM 140 N ARG A 18 0.013 2.912 -4.069 1.00 15.00 N ATOM 141 CA ARG A 18 1.203 3.627 -4.516 1.00 15.00 C ATOM 142 C ARG A 18 2.406 3.009 -3.800 1.00 15.00 C ATOM 143 O ARG A 18 2.347 2.680 -2.612 1.00 15.00 O ATOM 144 CB ARG A 18 0.991 5.152 -4.306 1.00 15.00 C ATOM 145 CG ARG A 18 2.209 6.101 -4.328 1.00 15.00 C ATOM 146 CD ARG A 18 3.221 5.813 -5.423 1.00 15.00 C ATOM 147 NE ARG A 18 4.325 6.773 -5.373 1.00 15.00 N ATOM 148 CZ ARG A 18 5.458 6.665 -6.063 1.00 15.00 C ATOM 149 NH1 ARG A 18 5.650 5.655 -6.899 1.00 15.00 N1+ ATOM 150 NH2 ARG A 18 6.400 7.585 -5.925 1.00 15.00 N ATOM 0 H ARG A 18 0.075 2.541 -3.121 1.00 15.00 H new ATOM 0 HA ARG A 18 1.398 3.525 -5.583 1.00 15.00 H new ATOM 0 HB2 ARG A 18 0.297 5.494 -5.074 1.00 15.00 H new ATOM 0 HB3 ARG A 18 0.493 5.283 -3.345 1.00 15.00 H new ATOM 0 HG2 ARG A 18 1.852 7.125 -4.442 1.00 15.00 H new ATOM 0 HG3 ARG A 18 2.713 6.045 -3.363 1.00 15.00 H new ATOM 0 HD2 ARG A 18 3.608 4.800 -5.310 1.00 15.00 H new ATOM 0 HD3 ARG A 18 2.734 5.862 -6.397 1.00 15.00 H new ATOM 0 HE ARG A 18 4.218 7.585 -4.764 1.00 15.00 H new ATOM 0 HH11 ARG A 18 4.925 4.948 -7.020 1.00 15.00 H new ATOM 0 HH12 ARG A 18 6.523 5.584 -7.422 1.00 15.00 H new ATOM 0 HH21 ARG A 18 6.256 8.372 -5.292 1.00 15.00 H new ATOM 0 HH22 ARG A 18 7.270 7.507 -6.451 1.00 15.00 H new ATOM 164 N MET A 19 3.477 2.795 -4.530 1.00 15.00 N ATOM 165 CA MET A 19 4.577 1.995 -4.027 1.00 15.00 C ATOM 166 C MET A 19 5.573 2.864 -3.293 1.00 15.00 C ATOM 167 O MET A 19 5.879 3.970 -3.726 1.00 15.00 O ATOM 168 CB MET A 19 5.282 1.269 -5.179 1.00 15.00 C ATOM 169 CG MET A 19 4.446 0.200 -5.866 1.00 15.00 C ATOM 170 SD MET A 19 3.106 0.877 -6.866 1.00 15.00 S ATOM 171 CE MET A 19 2.460 -0.623 -7.602 1.00 15.00 C ATOM 0 H MET A 19 3.612 3.162 -5.472 1.00 15.00 H new ATOM 0 HA MET A 19 4.170 1.258 -3.335 1.00 15.00 H new ATOM 0 HB2 MET A 19 5.586 2.006 -5.922 1.00 15.00 H new ATOM 0 HB3 MET A 19 6.193 0.808 -4.796 1.00 15.00 H new ATOM 0 HG2 MET A 19 5.093 -0.406 -6.500 1.00 15.00 H new ATOM 0 HG3 MET A 19 4.027 -0.465 -5.111 1.00 15.00 H new ATOM 0 HE1 MET A 19 1.885 -0.372 -8.493 1.00 15.00 H new ATOM 0 HE2 MET A 19 3.286 -1.279 -7.876 1.00 15.00 H new ATOM 0 HE3 MET A 19 1.815 -1.132 -6.885 1.00 15.00 H new ATOM 181 N SER A 20 6.119 2.332 -2.213 1.00 15.00 N ATOM 182 CA SER A 20 7.062 3.066 -1.399 1.00 15.00 C ATOM 183 C SER A 20 8.462 2.822 -1.917 1.00 15.00 C ATOM 184 O SER A 20 8.992 1.701 -1.835 1.00 15.00 O ATOM 185 CB SER A 20 6.955 2.616 0.054 1.00 15.00 C ATOM 186 OG SER A 20 5.599 2.503 0.438 1.00 15.00 O ATOM 0 H SER A 20 5.921 1.388 -1.881 1.00 15.00 H new ATOM 0 HA SER A 20 6.837 4.131 -1.451 1.00 15.00 H new ATOM 0 HB2 SER A 20 7.457 1.657 0.182 1.00 15.00 H new ATOM 0 HB3 SER A 20 7.464 3.331 0.701 1.00 15.00 H new ATOM 0 HG SER A 20 5.289 1.587 0.279 1.00 15.00 H new ATOM 192 N ARG A 21 9.021 3.875 -2.497 1.00 15.00 N ATOM 193 CA ARG A 21 10.309 3.824 -3.178 1.00 15.00 C ATOM 194 C ARG A 21 11.460 3.826 -2.183 1.00 15.00 C ATOM 195 O ARG A 21 12.631 3.776 -2.562 1.00 15.00 O ATOM 196 CB ARG A 21 10.425 5.019 -4.129 1.00 15.00 C ATOM 197 CG ARG A 21 9.273 5.149 -5.128 1.00 15.00 C ATOM 198 CD ARG A 21 9.078 3.888 -5.963 1.00 15.00 C ATOM 199 NE ARG A 21 8.603 2.771 -5.153 1.00 15.00 N ATOM 200 CZ ARG A 21 8.705 1.489 -5.511 1.00 15.00 C ATOM 201 NH1 ARG A 21 9.134 1.162 -6.724 1.00 15.00 N1+ ATOM 202 NH2 ARG A 21 8.362 0.530 -4.659 1.00 15.00 N ATOM 0 H ARG A 21 8.589 4.799 -2.509 1.00 15.00 H new ATOM 0 HA ARG A 21 10.367 2.896 -3.747 1.00 15.00 H new ATOM 0 HB2 ARG A 21 10.482 5.933 -3.538 1.00 15.00 H new ATOM 0 HB3 ARG A 21 11.361 4.938 -4.682 1.00 15.00 H new ATOM 0 HG2 ARG A 21 8.352 5.369 -4.589 1.00 15.00 H new ATOM 0 HG3 ARG A 21 9.464 5.993 -5.790 1.00 15.00 H new ATOM 0 HD2 ARG A 21 8.364 4.088 -6.762 1.00 15.00 H new ATOM 0 HD3 ARG A 21 10.021 3.617 -6.439 1.00 15.00 H new ATOM 0 HE ARG A 21 8.165 2.983 -4.256 1.00 15.00 H new ATOM 0 HH11 ARG A 21 9.388 1.892 -7.389 1.00 15.00 H new ATOM 0 HH12 ARG A 21 9.210 0.180 -6.991 1.00 15.00 H new ATOM 0 HH21 ARG A 21 8.020 0.772 -3.729 1.00 15.00 H new ATOM 0 HH22 ARG A 21 8.441 -0.449 -4.934 1.00 15.00 H new ATOM 216 N SER A 22 11.112 3.880 -0.911 1.00 15.00 N ATOM 217 CA SER A 22 12.090 3.882 0.156 1.00 15.00 C ATOM 218 C SER A 22 12.645 2.477 0.420 1.00 15.00 C ATOM 219 O SER A 22 13.649 2.076 -0.166 1.00 15.00 O ATOM 220 CB SER A 22 11.446 4.457 1.412 1.00 15.00 C ATOM 221 OG SER A 22 10.135 3.933 1.590 1.00 15.00 O ATOM 0 H SER A 22 10.145 3.924 -0.591 1.00 15.00 H new ATOM 0 HA SER A 22 12.935 4.502 -0.141 1.00 15.00 H new ATOM 0 HB2 SER A 22 12.059 4.220 2.282 1.00 15.00 H new ATOM 0 HB3 SER A 22 11.402 5.544 1.339 1.00 15.00 H new ATOM 0 HG SER A 22 9.482 4.540 1.183 1.00 15.00 H new ATOM 227 N SER A 23 11.953 1.715 1.261 1.00 15.00 N ATOM 228 CA SER A 23 12.453 0.426 1.727 1.00 15.00 C ATOM 229 C SER A 23 12.067 -0.723 0.789 1.00 15.00 C ATOM 230 O SER A 23 12.544 -1.848 0.950 1.00 15.00 O ATOM 231 CB SER A 23 11.933 0.147 3.145 1.00 15.00 C ATOM 232 OG SER A 23 12.460 -1.064 3.665 1.00 15.00 O ATOM 0 H SER A 23 11.039 1.970 1.636 1.00 15.00 H new ATOM 0 HA SER A 23 13.542 0.482 1.737 1.00 15.00 H new ATOM 0 HB2 SER A 23 12.203 0.974 3.802 1.00 15.00 H new ATOM 0 HB3 SER A 23 10.844 0.094 3.130 1.00 15.00 H new ATOM 0 HG SER A 23 12.659 -1.678 2.927 1.00 15.00 H new ATOM 238 N GLY A 24 11.196 -0.449 -0.174 1.00 15.00 N ATOM 239 CA GLY A 24 10.704 -1.510 -1.037 1.00 15.00 C ATOM 240 C GLY A 24 9.484 -2.172 -0.437 1.00 15.00 C ATOM 241 O GLY A 24 9.496 -3.357 -0.109 1.00 15.00 O ATOM 0 H GLY A 24 10.823 0.479 -0.373 1.00 15.00 H new ATOM 0 HA2 GLY A 24 10.456 -1.102 -2.017 1.00 15.00 H new ATOM 0 HA3 GLY A 24 11.487 -2.252 -1.190 1.00 15.00 H new ATOM 245 N ARG A 25 8.434 -1.384 -0.301 1.00 15.00 N ATOM 246 CA ARG A 25 7.235 -1.768 0.442 1.00 15.00 C ATOM 247 C ARG A 25 6.026 -1.171 -0.259 1.00 15.00 C ATOM 248 O ARG A 25 6.184 -0.140 -0.909 1.00 15.00 O ATOM 249 CB ARG A 25 7.328 -1.215 1.867 1.00 15.00 C ATOM 250 CG ARG A 25 8.373 -1.889 2.741 1.00 15.00 C ATOM 251 CD ARG A 25 8.227 -1.476 4.192 1.00 15.00 C ATOM 252 NE ARG A 25 9.074 -2.257 5.083 1.00 15.00 N ATOM 253 CZ ARG A 25 9.442 -1.857 6.295 1.00 15.00 C ATOM 254 NH1 ARG A 25 9.072 -0.663 6.746 1.00 15.00 N1+ ATOM 255 NH2 ARG A 25 10.172 -2.656 7.053 1.00 15.00 N ATOM 0 H ARG A 25 8.383 -0.449 -0.705 1.00 15.00 H new ATOM 0 HA ARG A 25 7.144 -2.853 0.484 1.00 15.00 H new ATOM 0 HB2 ARG A 25 7.550 -0.149 1.815 1.00 15.00 H new ATOM 0 HB3 ARG A 25 6.354 -1.315 2.346 1.00 15.00 H new ATOM 0 HG2 ARG A 25 8.277 -2.972 2.657 1.00 15.00 H new ATOM 0 HG3 ARG A 25 9.370 -1.629 2.385 1.00 15.00 H new ATOM 0 HD2 ARG A 25 8.476 -0.420 4.292 1.00 15.00 H new ATOM 0 HD3 ARG A 25 7.186 -1.588 4.495 1.00 15.00 H new ATOM 0 HE ARG A 25 9.404 -3.165 4.757 1.00 15.00 H new ATOM 0 HH11 ARG A 25 8.504 -0.051 6.161 1.00 15.00 H new ATOM 0 HH12 ARG A 25 9.356 -0.359 7.677 1.00 15.00 H new ATOM 0 HH21 ARG A 25 10.450 -3.574 6.707 1.00 15.00 H new ATOM 0 HH22 ARG A 25 10.458 -2.355 7.985 1.00 15.00 H new ATOM 269 N VAL A 26 4.825 -1.772 -0.206 1.00 15.00 N ATOM 270 CA VAL A 26 3.730 -1.094 -0.822 1.00 15.00 C ATOM 271 C VAL A 26 2.981 -0.372 0.266 1.00 15.00 C ATOM 272 O VAL A 26 2.557 -0.981 1.258 1.00 15.00 O ATOM 273 CB VAL A 26 2.794 -2.048 -1.594 1.00 15.00 C ATOM 274 CG1 VAL A 26 1.674 -1.270 -2.272 1.00 15.00 C ATOM 275 CG2 VAL A 26 3.582 -2.856 -2.615 1.00 15.00 C ATOM 0 H VAL A 26 4.618 -2.669 0.233 1.00 15.00 H new ATOM 0 HA VAL A 26 4.113 -0.396 -1.566 1.00 15.00 H new ATOM 0 HB VAL A 26 2.344 -2.740 -0.882 1.00 15.00 H new ATOM 0 HG11 VAL A 26 1.025 -1.961 -2.811 1.00 15.00 H new ATOM 0 HG12 VAL A 26 1.092 -0.739 -1.519 1.00 15.00 H new ATOM 0 HG13 VAL A 26 2.102 -0.553 -2.973 1.00 15.00 H new ATOM 0 HG21 VAL A 26 2.907 -3.523 -3.150 1.00 15.00 H new ATOM 0 HG22 VAL A 26 4.061 -2.180 -3.323 1.00 15.00 H new ATOM 0 HG23 VAL A 26 4.344 -3.444 -2.104 1.00 15.00 H new ATOM 285 N TYR A 27 2.847 0.927 0.142 1.00 15.00 N ATOM 286 CA TYR A 27 2.015 1.586 1.086 1.00 15.00 C ATOM 287 C TYR A 27 0.659 1.525 0.419 1.00 15.00 C ATOM 288 O TYR A 27 0.426 2.060 -0.689 1.00 15.00 O ATOM 289 CB TYR A 27 2.484 3.013 1.443 1.00 15.00 C ATOM 290 CG TYR A 27 1.892 4.055 0.560 1.00 15.00 C ATOM 291 CD1 TYR A 27 0.579 4.479 0.740 1.00 15.00 C ATOM 292 CD2 TYR A 27 2.610 4.546 -0.501 1.00 15.00 C ATOM 293 CE1 TYR A 27 -0.002 5.353 -0.136 1.00 15.00 C ATOM 294 CE2 TYR A 27 2.048 5.434 -1.363 1.00 15.00 C ATOM 295 CZ TYR A 27 0.737 5.828 -1.188 1.00 15.00 C ATOM 296 OH TYR A 27 0.165 6.682 -2.086 1.00 15.00 O ATOM 0 H TYR A 27 3.284 1.514 -0.569 1.00 15.00 H new ATOM 0 HA TYR A 27 2.023 1.114 2.069 1.00 15.00 H new ATOM 0 HB2 TYR A 27 2.220 3.228 2.478 1.00 15.00 H new ATOM 0 HB3 TYR A 27 3.571 3.061 1.375 1.00 15.00 H new ATOM 0 HD1 TYR A 27 0.011 4.113 1.583 1.00 15.00 H new ATOM 0 HD2 TYR A 27 3.630 4.224 -0.652 1.00 15.00 H new ATOM 0 HE1 TYR A 27 -1.027 5.664 -0.001 1.00 15.00 H new ATOM 0 HE2 TYR A 27 2.627 5.831 -2.184 1.00 15.00 H new ATOM 0 HH TYR A 27 -0.659 7.053 -1.706 1.00 15.00 H new ATOM 306 N TYR A 28 -0.183 0.734 1.001 1.00 15.00 N ATOM 307 CA TYR A 28 -1.390 0.387 0.351 1.00 15.00 C ATOM 308 C TYR A 28 -2.479 0.745 1.347 1.00 15.00 C ATOM 309 O TYR A 28 -2.570 0.165 2.428 1.00 15.00 O ATOM 310 CB TYR A 28 -1.316 -1.103 -0.001 1.00 15.00 C ATOM 311 CG TYR A 28 -2.058 -1.491 -1.255 1.00 15.00 C ATOM 312 CD1 TYR A 28 -2.941 -0.623 -1.869 1.00 15.00 C ATOM 313 CD2 TYR A 28 -1.809 -2.713 -1.867 1.00 15.00 C ATOM 314 CE1 TYR A 28 -3.563 -0.960 -3.051 1.00 15.00 C ATOM 315 CE2 TYR A 28 -2.436 -3.063 -3.047 1.00 15.00 C ATOM 316 CZ TYR A 28 -3.311 -2.182 -3.637 1.00 15.00 C ATOM 317 OH TYR A 28 -3.936 -2.519 -4.817 1.00 15.00 O ATOM 0 H TYR A 28 -0.052 0.320 1.924 1.00 15.00 H new ATOM 0 HA TYR A 28 -1.586 0.907 -0.587 1.00 15.00 H new ATOM 0 HB2 TYR A 28 -0.269 -1.385 -0.113 1.00 15.00 H new ATOM 0 HB3 TYR A 28 -1.714 -1.680 0.834 1.00 15.00 H new ATOM 0 HD1 TYR A 28 -3.147 0.335 -1.415 1.00 15.00 H new ATOM 0 HD2 TYR A 28 -1.113 -3.402 -1.412 1.00 15.00 H new ATOM 0 HE1 TYR A 28 -4.247 -0.267 -3.518 1.00 15.00 H new ATOM 0 HE2 TYR A 28 -2.240 -4.022 -3.503 1.00 15.00 H new ATOM 0 HH TYR A 28 -3.648 -3.413 -5.096 1.00 15.00 H new ATOM 327 N PHE A 29 -3.220 1.774 1.028 1.00 15.00 N ATOM 328 CA PHE A 29 -3.992 2.499 2.020 1.00 15.00 C ATOM 329 C PHE A 29 -5.483 2.243 1.896 1.00 15.00 C ATOM 330 O PHE A 29 -6.081 2.450 0.845 1.00 15.00 O ATOM 331 CB PHE A 29 -3.605 3.975 1.878 1.00 15.00 C ATOM 332 CG PHE A 29 -4.635 5.017 2.215 1.00 15.00 C ATOM 333 CD1 PHE A 29 -5.501 5.450 1.233 1.00 15.00 C ATOM 334 CD2 PHE A 29 -4.684 5.625 3.456 1.00 15.00 C ATOM 335 CE1 PHE A 29 -6.401 6.458 1.466 1.00 15.00 C ATOM 336 CE2 PHE A 29 -5.576 6.653 3.694 1.00 15.00 C ATOM 337 CZ PHE A 29 -6.437 7.064 2.692 1.00 15.00 C ATOM 0 H PHE A 29 -3.310 2.137 0.079 1.00 15.00 H new ATOM 0 HA PHE A 29 -3.760 2.153 3.027 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.734 4.152 2.509 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -3.291 4.139 0.847 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -5.470 4.985 0.259 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -4.022 5.295 4.243 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -7.078 6.772 0.685 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.601 7.135 4.660 1.00 15.00 H new ATOM 0 HZ PHE A 29 -7.138 7.864 2.878 1.00 15.00 H new ATOM 347 N ASN A 30 -6.080 1.786 2.984 1.00 15.00 N ATOM 348 CA ASN A 30 -7.497 1.497 2.988 1.00 15.00 C ATOM 349 C ASN A 30 -8.273 2.737 3.401 1.00 15.00 C ATOM 350 O ASN A 30 -8.269 3.149 4.562 1.00 15.00 O ATOM 351 CB ASN A 30 -7.834 0.271 3.863 1.00 15.00 C ATOM 352 CG ASN A 30 -7.497 0.427 5.340 1.00 15.00 C ATOM 353 OD1 ASN A 30 -6.633 1.209 5.723 1.00 15.00 O ATOM 354 ND2 ASN A 30 -8.164 -0.350 6.179 1.00 15.00 N ATOM 0 H ASN A 30 -5.605 1.609 3.869 1.00 15.00 H new ATOM 0 HA ASN A 30 -7.801 1.229 1.976 1.00 15.00 H new ATOM 0 HB2 ASN A 30 -8.899 0.057 3.769 1.00 15.00 H new ATOM 0 HB3 ASN A 30 -7.299 -0.594 3.472 1.00 15.00 H new ATOM 0 HD21 ASN A 30 -7.966 -0.310 7.179 1.00 15.00 H new ATOM 0 HD22 ASN A 30 -8.876 -0.989 5.826 1.00 15.00 H new ATOM 361 N HIS A 31 -8.924 3.342 2.412 1.00 15.00 N ATOM 362 CA HIS A 31 -9.620 4.619 2.589 1.00 15.00 C ATOM 363 C HIS A 31 -10.881 4.477 3.436 1.00 15.00 C ATOM 364 O HIS A 31 -11.626 5.437 3.619 1.00 15.00 O ATOM 365 CB HIS A 31 -9.953 5.248 1.226 1.00 15.00 C ATOM 366 CG HIS A 31 -10.601 4.317 0.245 1.00 15.00 C ATOM 367 ND1 HIS A 31 -9.942 3.813 -0.858 1.00 15.00 N ATOM 368 CD2 HIS A 31 -11.854 3.804 0.198 1.00 15.00 C ATOM 369 CE1 HIS A 31 -10.761 3.032 -1.539 1.00 15.00 C ATOM 370 NE2 HIS A 31 -11.926 3.009 -0.919 1.00 15.00 N ATOM 0 H HIS A 31 -8.986 2.965 1.466 1.00 15.00 H new ATOM 0 HA HIS A 31 -8.943 5.281 3.128 1.00 15.00 H new ATOM 0 HB2 HIS A 31 -10.613 6.101 1.387 1.00 15.00 H new ATOM 0 HB3 HIS A 31 -9.034 5.635 0.786 1.00 15.00 H new ATOM 0 HD2 HIS A 31 -12.648 3.986 0.907 1.00 15.00 H new ATOM 0 HE1 HIS A 31 -10.519 2.502 -2.448 1.00 15.00 H new ATOM 0 HE2 HIS A 31 -12.747 2.485 -1.221 1.00 15.00 H new ATOM 379 N ILE A 32 -11.119 3.284 3.952 1.00 15.00 N ATOM 380 CA ILE A 32 -12.209 3.075 4.885 1.00 15.00 C ATOM 381 C ILE A 32 -11.761 3.430 6.303 1.00 15.00 C ATOM 382 O ILE A 32 -12.420 4.199 6.998 1.00 15.00 O ATOM 383 CB ILE A 32 -12.750 1.628 4.832 1.00 15.00 C ATOM 384 CG1 ILE A 32 -11.610 0.609 4.958 1.00 15.00 C ATOM 385 CG2 ILE A 32 -13.532 1.406 3.542 1.00 15.00 C ATOM 386 CD1 ILE A 32 -12.084 -0.828 5.000 1.00 15.00 C ATOM 0 H ILE A 32 -10.573 2.448 3.741 1.00 15.00 H new ATOM 0 HA ILE A 32 -13.026 3.734 4.591 1.00 15.00 H new ATOM 0 HB ILE A 32 -13.422 1.482 5.677 1.00 15.00 H new ATOM 0 HG12 ILE A 32 -10.928 0.733 4.117 1.00 15.00 H new ATOM 0 HG13 ILE A 32 -11.042 0.822 5.863 1.00 15.00 H new ATOM 0 HG21 ILE A 32 -13.908 0.383 3.516 1.00 15.00 H new ATOM 0 HG22 ILE A 32 -14.370 2.102 3.500 1.00 15.00 H new ATOM 0 HG23 ILE A 32 -12.878 1.574 2.686 1.00 15.00 H new ATOM 0 HD11 ILE A 32 -11.224 -1.492 5.090 1.00 15.00 H new ATOM 0 HD12 ILE A 32 -12.743 -0.969 5.857 1.00 15.00 H new ATOM 0 HD13 ILE A 32 -12.627 -1.059 4.083 1.00 15.00 H new ATOM 398 N THR A 33 -10.627 2.879 6.717 1.00 15.00 N ATOM 399 CA THR A 33 -10.056 3.165 8.026 1.00 15.00 C ATOM 400 C THR A 33 -9.104 4.361 7.958 1.00 15.00 C ATOM 401 O THR A 33 -8.752 4.942 8.985 1.00 15.00 O ATOM 402 CB THR A 33 -9.313 1.928 8.567 1.00 15.00 C ATOM 403 OG1 THR A 33 -10.150 0.775 8.412 1.00 15.00 O ATOM 404 CG2 THR A 33 -8.957 2.093 10.040 1.00 15.00 C ATOM 0 H THR A 33 -10.080 2.225 6.158 1.00 15.00 H new ATOM 0 HA THR A 33 -10.872 3.414 8.704 1.00 15.00 H new ATOM 0 HB THR A 33 -8.388 1.810 8.003 1.00 15.00 H new ATOM 0 HG1 THR A 33 -9.683 -0.016 8.753 1.00 15.00 H new ATOM 0 HG21 THR A 33 -8.434 1.203 10.390 1.00 15.00 H new ATOM 0 HG22 THR A 33 -8.313 2.964 10.163 1.00 15.00 H new ATOM 0 HG23 THR A 33 -9.869 2.230 10.621 1.00 15.00 H new ATOM 412 N ASN A 34 -8.704 4.718 6.734 1.00 15.00 N ATOM 413 CA ASN A 34 -7.772 5.827 6.486 1.00 15.00 C ATOM 414 C ASN A 34 -6.364 5.452 6.932 1.00 15.00 C ATOM 415 O ASN A 34 -5.553 6.317 7.263 1.00 15.00 O ATOM 416 CB ASN A 34 -8.231 7.115 7.188 1.00 15.00 C ATOM 417 CG ASN A 34 -9.483 7.704 6.567 1.00 15.00 C ATOM 418 OD1 ASN A 34 -9.727 7.560 5.368 1.00 15.00 O ATOM 419 ND2 ASN A 34 -10.286 8.373 7.381 1.00 15.00 N ATOM 0 H ASN A 34 -9.016 4.247 5.885 1.00 15.00 H new ATOM 0 HA ASN A 34 -7.762 6.017 5.413 1.00 15.00 H new ATOM 0 HB2 ASN A 34 -8.417 6.904 8.241 1.00 15.00 H new ATOM 0 HB3 ASN A 34 -7.429 7.852 7.148 1.00 15.00 H new ATOM 0 HD21 ASN A 34 -11.143 8.792 7.021 1.00 15.00 H new ATOM 0 HD22 ASN A 34 -10.047 8.469 8.368 1.00 15.00 H new ATOM 426 N ALA A 35 -6.062 4.162 6.872 1.00 15.00 N ATOM 427 CA ALA A 35 -4.764 3.660 7.304 1.00 15.00 C ATOM 428 C ALA A 35 -3.925 3.236 6.104 1.00 15.00 C ATOM 429 O ALA A 35 -4.461 2.832 5.075 1.00 15.00 O ATOM 430 CB ALA A 35 -4.942 2.501 8.274 1.00 15.00 C ATOM 0 H ALA A 35 -6.699 3.443 6.528 1.00 15.00 H new ATOM 0 HA ALA A 35 -4.236 4.463 7.819 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -3.964 2.136 8.588 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -5.501 2.839 9.147 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -5.489 1.696 7.783 1.00 15.00 H new ATOM 436 N SER A 36 -2.615 3.347 6.232 1.00 15.00 N ATOM 437 CA SER A 36 -1.711 2.991 5.149 1.00 15.00 C ATOM 438 C SER A 36 -0.821 1.831 5.570 1.00 15.00 C ATOM 439 O SER A 36 -0.071 1.944 6.536 1.00 15.00 O ATOM 440 CB SER A 36 -0.851 4.197 4.771 1.00 15.00 C ATOM 441 OG SER A 36 -1.652 5.354 4.607 1.00 15.00 O ATOM 0 H SER A 36 -2.151 3.681 7.076 1.00 15.00 H new ATOM 0 HA SER A 36 -2.300 2.688 4.283 1.00 15.00 H new ATOM 0 HB2 SER A 36 -0.104 4.373 5.545 1.00 15.00 H new ATOM 0 HB3 SER A 36 -0.311 3.989 3.847 1.00 15.00 H new ATOM 0 HG SER A 36 -1.083 6.115 4.367 1.00 15.00 H new ATOM 447 N GLN A 37 -0.906 0.713 4.859 1.00 15.00 N ATOM 448 CA GLN A 37 -0.066 -0.425 5.187 1.00 15.00 C ATOM 449 C GLN A 37 1.249 -0.350 4.422 1.00 15.00 C ATOM 450 O GLN A 37 1.268 -0.090 3.239 1.00 15.00 O ATOM 451 CB GLN A 37 -0.778 -1.765 4.911 1.00 15.00 C ATOM 452 CG GLN A 37 -0.889 -2.145 3.444 1.00 15.00 C ATOM 453 CD GLN A 37 -1.079 -3.639 3.257 1.00 15.00 C ATOM 454 OE1 GLN A 37 -0.652 -4.212 2.256 1.00 15.00 O ATOM 455 NE2 GLN A 37 -1.727 -4.281 4.218 1.00 15.00 N ATOM 0 H GLN A 37 -1.535 0.574 4.068 1.00 15.00 H new ATOM 0 HA GLN A 37 0.142 -0.383 6.256 1.00 15.00 H new ATOM 0 HB2 GLN A 37 -0.244 -2.557 5.436 1.00 15.00 H new ATOM 0 HB3 GLN A 37 -1.781 -1.720 5.336 1.00 15.00 H new ATOM 0 HG2 GLN A 37 -1.728 -1.614 2.994 1.00 15.00 H new ATOM 0 HG3 GLN A 37 0.010 -1.825 2.917 1.00 15.00 H new ATOM 0 HE21 GLN A 37 -2.066 -3.771 5.033 1.00 15.00 H new ATOM 0 HE22 GLN A 37 -1.887 -5.286 4.142 1.00 15.00 H new ATOM 464 N TRP A 38 2.323 -0.554 5.151 1.00 15.00 N ATOM 465 CA TRP A 38 3.696 -0.703 4.641 1.00 15.00 C ATOM 466 C TRP A 38 3.897 -1.855 3.633 1.00 15.00 C ATOM 467 O TRP A 38 4.965 -2.020 3.068 1.00 15.00 O ATOM 468 CB TRP A 38 4.655 -0.852 5.805 1.00 15.00 C ATOM 469 CG TRP A 38 5.211 0.449 6.304 1.00 15.00 C ATOM 470 CD1 TRP A 38 4.974 1.079 7.491 1.00 15.00 C ATOM 471 CD2 TRP A 38 6.096 1.291 5.590 1.00 15.00 C ATOM 472 NE1 TRP A 38 5.758 2.197 7.589 1.00 15.00 N ATOM 473 CE2 TRP A 38 6.436 2.351 6.422 1.00 15.00 C ATOM 474 CE3 TRP A 38 6.657 1.234 4.329 1.00 15.00 C ATOM 475 CZ2 TRP A 38 7.317 3.320 6.015 1.00 15.00 C ATOM 476 CZ3 TRP A 38 7.496 2.186 3.923 1.00 15.00 C ATOM 477 CH2 TRP A 38 7.829 3.210 4.750 1.00 15.00 C ATOM 0 H TRP A 38 2.276 -0.626 6.167 1.00 15.00 H new ATOM 0 HA TRP A 38 3.903 0.206 4.076 1.00 15.00 H new ATOM 0 HB2 TRP A 38 4.141 -1.355 6.624 1.00 15.00 H new ATOM 0 HB3 TRP A 38 5.480 -1.497 5.503 1.00 15.00 H new ATOM 0 HD1 TRP A 38 4.272 0.745 8.241 1.00 15.00 H new ATOM 0 HE1 TRP A 38 5.822 2.811 8.401 1.00 15.00 H new ATOM 0 HE3 TRP A 38 6.414 0.414 3.669 1.00 15.00 H new ATOM 0 HZ2 TRP A 38 7.595 4.136 6.665 1.00 15.00 H new ATOM 0 HZ3 TRP A 38 7.914 2.143 2.928 1.00 15.00 H new ATOM 0 HH2 TRP A 38 8.520 3.962 4.399 1.00 15.00 H new ATOM 488 N GLU A 39 2.887 -2.660 3.469 1.00 15.00 N ATOM 489 CA GLU A 39 3.003 -4.072 3.114 1.00 15.00 C ATOM 490 C GLU A 39 2.606 -4.310 1.655 1.00 15.00 C ATOM 491 O GLU A 39 2.235 -3.385 0.964 1.00 15.00 O ATOM 492 CB GLU A 39 2.174 -4.941 4.059 1.00 15.00 C ATOM 493 CG GLU A 39 2.615 -6.396 4.069 1.00 15.00 C ATOM 494 CD GLU A 39 1.907 -7.223 5.116 1.00 15.00 C ATOM 495 OE1 GLU A 39 2.351 -7.218 6.281 1.00 15.00 O ATOM 496 OE2 GLU A 39 0.917 -7.898 4.771 1.00 15.00 O1- ATOM 0 H GLU A 39 1.920 -2.354 3.579 1.00 15.00 H new ATOM 0 HA GLU A 39 4.049 -4.360 3.223 1.00 15.00 H new ATOM 0 HB2 GLU A 39 2.245 -4.539 5.070 1.00 15.00 H new ATOM 0 HB3 GLU A 39 1.125 -4.887 3.767 1.00 15.00 H new ATOM 0 HG2 GLU A 39 2.433 -6.831 3.086 1.00 15.00 H new ATOM 0 HG3 GLU A 39 3.690 -6.442 4.244 1.00 15.00 H new ATOM 503 N ARG A 40 2.989 -5.437 1.099 1.00 15.00 N ATOM 504 CA ARG A 40 2.260 -5.941 -0.066 1.00 15.00 C ATOM 505 C ARG A 40 1.472 -7.183 0.335 1.00 15.00 C ATOM 506 O ARG A 40 2.042 -8.165 0.812 1.00 15.00 O ATOM 507 CB ARG A 40 3.213 -6.261 -1.225 1.00 15.00 C ATOM 508 CG ARG A 40 2.507 -6.523 -2.549 1.00 15.00 C ATOM 509 CD ARG A 40 3.333 -7.414 -3.470 1.00 15.00 C ATOM 510 NE ARG A 40 4.685 -6.910 -3.686 1.00 15.00 N ATOM 511 CZ ARG A 40 5.785 -7.560 -3.306 1.00 15.00 C ATOM 512 NH1 ARG A 40 5.690 -8.729 -2.677 1.00 15.00 N1+ ATOM 513 NH2 ARG A 40 6.980 -7.046 -3.560 1.00 15.00 N ATOM 0 H ARG A 40 3.771 -6.012 1.412 1.00 15.00 H new ATOM 0 HA ARG A 40 1.574 -5.168 -0.412 1.00 15.00 H new ATOM 0 HB2 ARG A 40 3.907 -5.430 -1.352 1.00 15.00 H new ATOM 0 HB3 ARG A 40 3.808 -7.136 -0.962 1.00 15.00 H new ATOM 0 HG2 ARG A 40 1.542 -6.994 -2.359 1.00 15.00 H new ATOM 0 HG3 ARG A 40 2.306 -5.574 -3.047 1.00 15.00 H new ATOM 0 HD2 ARG A 40 3.388 -8.416 -3.044 1.00 15.00 H new ATOM 0 HD3 ARG A 40 2.826 -7.503 -4.431 1.00 15.00 H new ATOM 0 HE ARG A 40 4.795 -6.010 -4.154 1.00 15.00 H new ATOM 0 HH11 ARG A 40 4.773 -9.131 -2.484 1.00 15.00 H new ATOM 0 HH12 ARG A 40 6.534 -9.223 -2.388 1.00 15.00 H new ATOM 0 HH21 ARG A 40 7.058 -6.153 -4.046 1.00 15.00 H new ATOM 0 HH22 ARG A 40 7.822 -7.544 -3.269 1.00 15.00 H new ATOM 527 N PRO A 41 0.141 -7.148 0.137 1.00 15.00 N ATOM 528 CA PRO A 41 -0.771 -8.228 0.551 1.00 15.00 C ATOM 529 C PRO A 41 -0.587 -9.515 -0.252 1.00 15.00 C ATOM 530 O PRO A 41 -1.171 -10.551 0.075 1.00 15.00 O ATOM 531 CB PRO A 41 -2.161 -7.636 0.301 1.00 15.00 C ATOM 532 CG PRO A 41 -1.946 -6.632 -0.774 1.00 15.00 C ATOM 533 CD PRO A 41 -0.589 -6.039 -0.508 1.00 15.00 C ATOM 0 HA PRO A 41 -0.592 -8.524 1.585 1.00 15.00 H new ATOM 0 HB2 PRO A 41 -2.870 -8.404 -0.008 1.00 15.00 H new ATOM 0 HB3 PRO A 41 -2.564 -7.174 1.202 1.00 15.00 H new ATOM 0 HG2 PRO A 41 -1.984 -7.098 -1.759 1.00 15.00 H new ATOM 0 HG3 PRO A 41 -2.720 -5.865 -0.754 1.00 15.00 H new ATOM 0 HD2 PRO A 41 -0.102 -5.718 -1.429 1.00 15.00 H new ATOM 0 HD3 PRO A 41 -0.651 -5.166 0.141 1.00 15.00 H new ATOM 541 N SER A 42 0.192 -9.436 -1.320 1.00 15.00 N ATOM 542 CA SER A 42 0.445 -10.588 -2.168 1.00 15.00 C ATOM 543 C SER A 42 1.915 -10.974 -2.077 1.00 15.00 C ATOM 544 O SER A 42 2.795 -10.121 -2.217 1.00 15.00 O ATOM 545 CB SER A 42 0.064 -10.269 -3.620 1.00 15.00 C ATOM 546 OG SER A 42 0.139 -11.426 -4.437 1.00 15.00 O ATOM 0 H SER A 42 0.661 -8.581 -1.620 1.00 15.00 H new ATOM 0 HA SER A 42 -0.164 -11.426 -1.829 1.00 15.00 H new ATOM 0 HB2 SER A 42 -0.947 -9.863 -3.652 1.00 15.00 H new ATOM 0 HB3 SER A 42 0.729 -9.500 -4.013 1.00 15.00 H new ATOM 0 HG SER A 42 0.600 -11.206 -5.274 1.00 15.00 H new ATOM 552 N GLY A 43 2.177 -12.247 -1.834 1.00 15.00 N ATOM 553 CA GLY A 43 3.541 -12.709 -1.746 1.00 15.00 C ATOM 554 C GLY A 43 4.152 -12.912 -3.113 1.00 15.00 C ATOM 555 O GLY A 43 4.966 -12.107 -3.562 1.00 15.00 O ATOM 0 H GLY A 43 1.468 -12.968 -1.696 1.00 15.00 H new ATOM 0 HA2 GLY A 43 4.134 -11.986 -1.186 1.00 15.00 H new ATOM 0 HA3 GLY A 43 3.573 -13.646 -1.191 1.00 15.00 H new ATOM 559 N ASN A 44 3.740 -13.974 -3.783 1.00 15.00 N ATOM 560 CA ASN A 44 4.266 -14.302 -5.101 1.00 15.00 C ATOM 561 C ASN A 44 3.159 -14.226 -6.139 1.00 15.00 C ATOM 562 O ASN A 44 2.037 -14.675 -5.896 1.00 15.00 O ATOM 563 CB ASN A 44 4.888 -15.703 -5.103 1.00 15.00 C ATOM 564 CG ASN A 44 6.209 -15.779 -4.353 1.00 15.00 C ATOM 565 OD1 ASN A 44 6.437 -15.063 -3.376 1.00 15.00 O ATOM 566 ND2 ASN A 44 7.098 -16.641 -4.819 1.00 15.00 N ATOM 0 H ASN A 44 3.039 -14.628 -3.436 1.00 15.00 H new ATOM 0 HA ASN A 44 5.041 -13.578 -5.351 1.00 15.00 H new ATOM 0 HB2 ASN A 44 4.184 -16.405 -4.656 1.00 15.00 H new ATOM 0 HB3 ASN A 44 5.045 -16.021 -6.134 1.00 15.00 H new ATOM 0 HD21 ASN A 44 8.008 -16.730 -4.367 1.00 15.00 H new ATOM 0 HD22 ASN A 44 6.873 -17.217 -5.630 1.00 15.00 H new ATOM 573 N SER A 45 3.466 -13.657 -7.294 1.00 15.00 N ATOM 574 CA SER A 45 2.489 -13.528 -8.364 1.00 15.00 C ATOM 575 C SER A 45 3.158 -13.716 -9.723 1.00 15.00 C ATOM 576 O SER A 45 3.287 -14.875 -10.165 1.00 15.00 O ATOM 577 CB SER A 45 1.800 -12.163 -8.281 1.00 15.00 C ATOM 578 OG SER A 45 1.221 -11.968 -6.998 1.00 15.00 O ATOM 579 OXT SER A 45 3.568 -12.712 -10.342 1.00 15.00 O ATOM 0 H SER A 45 4.386 -13.276 -7.515 1.00 15.00 H new ATOM 0 HA SER A 45 1.734 -14.306 -8.249 1.00 15.00 H new ATOM 0 HB2 SER A 45 2.523 -11.373 -8.483 1.00 15.00 H new ATOM 0 HB3 SER A 45 1.029 -12.093 -9.048 1.00 15.00 H new ATOM 0 HG SER A 45 1.245 -12.810 -6.497 1.00 15.00 H new TER 585 SER A 45 ATOM 586 N ILE B 176 -3.659 13.176 2.328 1.00 15.00 N ATOM 587 CA ILE B 176 -3.358 12.341 1.147 1.00 15.00 C ATOM 588 C ILE B 176 -2.419 11.195 1.534 1.00 15.00 C ATOM 589 O ILE B 176 -1.493 11.386 2.321 1.00 15.00 O ATOM 590 CB ILE B 176 -2.718 13.203 0.022 1.00 15.00 C ATOM 591 CG1 ILE B 176 -2.624 12.426 -1.292 1.00 15.00 C ATOM 592 CG2 ILE B 176 -1.344 13.715 0.431 1.00 15.00 C ATOM 593 CD1 ILE B 176 -3.964 12.174 -1.946 1.00 15.00 C ATOM 0 HA ILE B 176 -4.291 11.919 0.773 1.00 15.00 H new ATOM 0 HB ILE B 176 -3.371 14.061 -0.135 1.00 15.00 H new ATOM 0 HG12 ILE B 176 -1.989 12.978 -1.985 1.00 15.00 H new ATOM 0 HG13 ILE B 176 -2.136 11.470 -1.104 1.00 15.00 H new ATOM 0 HG21 ILE B 176 -0.924 14.314 -0.377 1.00 15.00 H new ATOM 0 HG22 ILE B 176 -1.436 14.328 1.327 1.00 15.00 H new ATOM 0 HG23 ILE B 176 -0.687 12.870 0.636 1.00 15.00 H new ATOM 0 HD11 ILE B 176 -3.818 11.618 -2.872 1.00 15.00 H new ATOM 0 HD12 ILE B 176 -4.595 11.595 -1.271 1.00 15.00 H new ATOM 0 HD13 ILE B 176 -4.446 13.126 -2.166 1.00 15.00 H new ATOM 607 N PRO B 177 -2.662 9.978 1.019 1.00 15.00 N ATOM 608 CA PRO B 177 -1.746 8.857 1.220 1.00 15.00 C ATOM 609 C PRO B 177 -0.668 8.764 0.144 1.00 15.00 C ATOM 610 O PRO B 177 -1.002 8.560 -1.016 1.00 15.00 O ATOM 611 CB PRO B 177 -2.646 7.617 1.073 1.00 15.00 C ATOM 612 CG PRO B 177 -3.942 8.076 0.464 1.00 15.00 C ATOM 613 CD PRO B 177 -3.899 9.573 0.318 1.00 15.00 C ATOM 0 HA PRO B 177 -1.232 8.958 2.176 1.00 15.00 H new ATOM 0 HB2 PRO B 177 -2.168 6.868 0.441 1.00 15.00 H new ATOM 0 HB3 PRO B 177 -2.821 7.151 2.043 1.00 15.00 H new ATOM 0 HG2 PRO B 177 -4.091 7.605 -0.508 1.00 15.00 H new ATOM 0 HG3 PRO B 177 -4.781 7.781 1.094 1.00 15.00 H new ATOM 0 HD2 PRO B 177 -3.876 9.869 -0.731 1.00 15.00 H new ATOM 0 HD3 PRO B 177 -4.778 10.040 0.762 1.00 15.00 H new ATOM 621 N GLU B 178 0.603 9.033 0.494 1.00 15.00 N ATOM 622 CA GLU B 178 1.744 8.524 -0.292 1.00 15.00 C ATOM 623 C GLU B 178 2.991 8.313 0.584 1.00 15.00 C ATOM 624 O GLU B 178 3.173 9.025 1.570 1.00 15.00 O ATOM 625 CB GLU B 178 2.085 9.434 -1.477 1.00 15.00 C ATOM 626 CG GLU B 178 2.484 8.692 -2.728 1.00 15.00 C ATOM 627 CD GLU B 178 3.215 9.569 -3.722 1.00 15.00 C ATOM 628 OE1 GLU B 178 2.675 10.627 -4.100 1.00 15.00 O ATOM 629 OE2 GLU B 178 4.328 9.189 -4.138 1.00 15.00 O1- ATOM 0 H GLU B 178 0.865 9.593 1.305 1.00 15.00 H new ATOM 0 HA GLU B 178 1.431 7.558 -0.688 1.00 15.00 H new ATOM 0 HB2 GLU B 178 1.222 10.062 -1.699 1.00 15.00 H new ATOM 0 HB3 GLU B 178 2.898 10.100 -1.188 1.00 15.00 H new ATOM 0 HG2 GLU B 178 3.120 7.849 -2.458 1.00 15.00 H new ATOM 0 HG3 GLU B 178 1.592 8.280 -3.201 1.00 15.00 H new HETATM 636 N TPO B 179 3.835 7.325 0.222 1.00 15.00 N HETATM 637 CA TPO B 179 5.244 7.312 0.637 1.00 15.00 C HETATM 638 CB TPO B 179 6.142 8.276 -0.175 1.00 15.00 C HETATM 639 CG2 TPO B 179 5.943 9.739 0.204 1.00 15.00 C HETATM 640 OG1 TPO B 179 7.524 7.908 -0.003 1.00 15.00 O HETATM 641 P TPO B 179 8.230 6.560 -0.626 1.00 15.00 P HETATM 642 O1P TPO B 179 8.281 5.517 0.408 1.00 15.00 O HETATM 643 O2P TPO B 179 9.595 6.915 -1.035 1.00 15.00 O HETATM 644 O3P TPO B 179 7.471 6.076 -1.790 1.00 15.00 O HETATM 645 C TPO B 179 5.486 7.357 2.166 1.00 15.00 C HETATM 646 O TPO B 179 5.828 8.399 2.738 1.00 15.00 O HETATM 0 HG23 TPO B 179 4.906 10.024 0.025 1.00 15.00 H new HETATM 0 HG22 TPO B 179 6.180 9.877 1.259 1.00 15.00 H new HETATM 0 HG21 TPO B 179 6.601 10.364 -0.400 1.00 15.00 H new HETATM 0 HB TPO B 179 5.851 8.181 -1.221 1.00 15.00 H new HETATM 0 HA TPO B 179 5.581 6.312 0.364 1.00 15.00 H new ATOM 653 N PRO B 180 5.204 6.227 2.858 1.00 15.00 N ATOM 654 CA PRO B 180 5.175 6.131 4.338 1.00 15.00 C ATOM 655 C PRO B 180 6.527 6.344 5.093 1.00 15.00 C ATOM 656 O PRO B 180 6.480 6.619 6.292 1.00 15.00 O ATOM 657 CB PRO B 180 4.794 4.659 4.615 1.00 15.00 C ATOM 658 CG PRO B 180 5.046 3.920 3.350 1.00 15.00 C ATOM 659 CD PRO B 180 5.149 4.909 2.228 1.00 15.00 C ATOM 0 HA PRO B 180 4.507 6.918 4.689 1.00 15.00 H new ATOM 0 HB2 PRO B 180 5.390 4.249 5.430 1.00 15.00 H new ATOM 0 HB3 PRO B 180 3.749 4.577 4.912 1.00 15.00 H new ATOM 0 HG2 PRO B 180 5.966 3.340 3.428 1.00 15.00 H new ATOM 0 HG3 PRO B 180 4.239 3.213 3.158 1.00 15.00 H new ATOM 0 HD2 PRO B 180 6.040 4.726 1.627 1.00 15.00 H new ATOM 0 HD3 PRO B 180 4.292 4.831 1.559 1.00 15.00 H new ATOM 667 N PRO B 181 7.742 6.209 4.454 1.00 15.00 N ATOM 668 CA PRO B 181 8.960 5.736 5.150 1.00 15.00 C ATOM 669 C PRO B 181 9.310 6.497 6.435 1.00 15.00 C ATOM 670 O PRO B 181 9.101 7.707 6.530 1.00 15.00 O ATOM 671 CB PRO B 181 10.084 5.955 4.131 1.00 15.00 C ATOM 672 CG PRO B 181 9.529 6.937 3.173 1.00 15.00 C ATOM 673 CD PRO B 181 8.084 6.582 3.076 1.00 15.00 C ATOM 0 HA PRO B 181 8.811 4.705 5.470 1.00 15.00 H new ATOM 0 HB2 PRO B 181 10.986 6.335 4.611 1.00 15.00 H new ATOM 0 HB3 PRO B 181 10.355 5.024 3.633 1.00 15.00 H new ATOM 0 HG2 PRO B 181 9.665 7.959 3.528 1.00 15.00 H new ATOM 0 HG3 PRO B 181 10.021 6.868 2.203 1.00 15.00 H new ATOM 0 HD2 PRO B 181 7.485 7.422 2.725 1.00 15.00 H new ATOM 0 HD3 PRO B 181 7.916 5.759 2.382 1.00 15.00 H new ATOM 681 N PRO B 182 9.885 5.799 7.427 1.00 15.00 N ATOM 682 CA PRO B 182 10.461 6.424 8.606 1.00 15.00 C ATOM 683 C PRO B 182 11.957 6.681 8.414 1.00 15.00 C ATOM 684 O PRO B 182 12.686 6.966 9.364 1.00 15.00 O ATOM 685 CB PRO B 182 10.227 5.368 9.681 1.00 15.00 C ATOM 686 CG PRO B 182 10.295 4.058 8.958 1.00 15.00 C ATOM 687 CD PRO B 182 10.006 4.333 7.497 1.00 15.00 C ATOM 0 HA PRO B 182 10.026 7.395 8.842 1.00 15.00 H new ATOM 0 HB2 PRO B 182 10.984 5.427 10.463 1.00 15.00 H new ATOM 0 HB3 PRO B 182 9.259 5.503 10.163 1.00 15.00 H new ATOM 0 HG2 PRO B 182 11.279 3.605 9.076 1.00 15.00 H new ATOM 0 HG3 PRO B 182 9.569 3.355 9.367 1.00 15.00 H new ATOM 0 HD2 PRO B 182 10.808 3.968 6.856 1.00 15.00 H new ATOM 0 HD3 PRO B 182 9.089 3.841 7.172 1.00 15.00 H new ATOM 695 N GLY B 183 12.398 6.561 7.169 1.00 15.00 N ATOM 696 CA GLY B 183 13.792 6.746 6.837 1.00 15.00 C ATOM 697 C GLY B 183 14.146 6.045 5.546 1.00 15.00 C ATOM 698 O GLY B 183 15.086 6.491 4.855 1.00 15.00 O ATOM 699 OXT GLY B 183 13.470 5.051 5.211 1.00 15.00 O ATOM 0 H GLY B 183 11.802 6.335 6.373 1.00 15.00 H new ATOM 0 HA2 GLY B 183 14.008 7.810 6.747 1.00 15.00 H new ATOM 0 HA3 GLY B 183 14.415 6.362 7.645 1.00 15.00 H new TER 703 GLY B 183