USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=12 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 Single : A 10 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0308) USER MOD Single : A 17 LYS NZ :NH3+ -162:sc= 0.95 (180deg=0.375) USER MOD Single : A 19 MET CE :methyl 163:sc= -0.127 (180deg=-0.601) USER MOD Single : A 20 SER OG : rot 79:sc= -0.947 USER MOD Single : A 22 SER OG : rot -92:sc= 1.49 USER MOD Single : A 23 SER OG : rot -21:sc= -0.174 USER MOD Single : A 27 TYR OH : rot 14:sc= -2.08! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -2.75! C(o=-2.7!,f=-4.8!) USER MOD Single : A 31 HIS : no HD1:sc= -0.229 X(o=-0.23,f=-0.15) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.809 K(o=-0.81,f=-1.9!) USER MOD Single : A 36 SER OG : rot 180:sc= -0.209 USER MOD Single : A 37 GLN : amide:sc= -6.46! C(o=-6.5!,f=-7.5!) USER MOD Single : A 42 SER OG : rot -158:sc= 0.445 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 10 -9.185 -9.804 -6.688 1.00 15.00 N ATOM 2 CA LYS A 10 -9.306 -8.329 -6.715 1.00 15.00 C ATOM 3 C LYS A 10 -8.639 -7.713 -5.483 1.00 15.00 C ATOM 4 O LYS A 10 -8.597 -6.488 -5.343 1.00 15.00 O ATOM 5 CB LYS A 10 -10.789 -7.935 -6.779 1.00 15.00 C ATOM 6 CG LYS A 10 -11.035 -6.453 -7.032 1.00 15.00 C ATOM 7 CD LYS A 10 -12.521 -6.153 -7.166 1.00 15.00 C ATOM 8 CE LYS A 10 -12.775 -4.680 -7.444 1.00 15.00 C ATOM 9 NZ LYS A 10 -12.445 -3.823 -6.275 1.00 15.00 N1+ ATOM 0 HA LYS A 10 -8.798 -7.947 -7.601 1.00 15.00 H new ATOM 0 HB2 LYS A 10 -11.272 -8.511 -7.568 1.00 15.00 H new ATOM 0 HB3 LYS A 10 -11.268 -8.216 -5.841 1.00 15.00 H new ATOM 0 HG2 LYS A 10 -10.616 -5.868 -6.213 1.00 15.00 H new ATOM 0 HG3 LYS A 10 -10.517 -6.146 -7.941 1.00 15.00 H new ATOM 0 HD2 LYS A 10 -12.942 -6.753 -7.972 1.00 15.00 H new ATOM 0 HD3 LYS A 10 -13.035 -6.444 -6.250 1.00 15.00 H new ATOM 0 HE2 LYS A 10 -12.180 -4.366 -8.302 1.00 15.00 H new ATOM 0 HE3 LYS A 10 -13.822 -4.538 -7.713 1.00 15.00 H new ATOM 0 HZ1 LYS A 10 -12.728 -2.842 -6.473 1.00 15.00 H new ATOM 0 HZ2 LYS A 10 -12.955 -4.168 -5.437 1.00 15.00 H new ATOM 0 HZ3 LYS A 10 -11.421 -3.858 -6.097 1.00 15.00 H new ATOM 25 N LEU A 11 -8.098 -8.572 -4.604 1.00 15.00 N ATOM 26 CA LEU A 11 -7.498 -8.126 -3.341 1.00 15.00 C ATOM 27 C LEU A 11 -8.561 -7.467 -2.449 1.00 15.00 C ATOM 28 O LEU A 11 -9.729 -7.384 -2.836 1.00 15.00 O ATOM 29 CB LEU A 11 -6.323 -7.155 -3.598 1.00 15.00 C ATOM 30 CG LEU A 11 -5.022 -7.782 -4.122 1.00 15.00 C ATOM 31 CD1 LEU A 11 -4.605 -8.964 -3.263 1.00 15.00 C ATOM 32 CD2 LEU A 11 -5.155 -8.201 -5.578 1.00 15.00 C ATOM 0 H LEU A 11 -8.065 -9.581 -4.748 1.00 15.00 H new ATOM 0 HA LEU A 11 -7.103 -9.000 -2.823 1.00 15.00 H new ATOM 0 HB2 LEU A 11 -6.652 -6.402 -4.314 1.00 15.00 H new ATOM 0 HB3 LEU A 11 -6.100 -6.634 -2.667 1.00 15.00 H new ATOM 0 HG LEU A 11 -4.244 -7.021 -4.062 1.00 15.00 H new ATOM 0 HD11 LEU A 11 -3.681 -9.390 -3.655 1.00 15.00 H new ATOM 0 HD12 LEU A 11 -4.445 -8.630 -2.238 1.00 15.00 H new ATOM 0 HD13 LEU A 11 -5.390 -9.721 -3.280 1.00 15.00 H new ATOM 0 HD21 LEU A 11 -4.217 -8.641 -5.917 1.00 15.00 H new ATOM 0 HD22 LEU A 11 -5.955 -8.935 -5.674 1.00 15.00 H new ATOM 0 HD23 LEU A 11 -5.388 -7.328 -6.188 1.00 15.00 H new ATOM 44 N PRO A 12 -8.203 -7.035 -1.224 1.00 15.00 N ATOM 45 CA PRO A 12 -9.111 -6.240 -0.392 1.00 15.00 C ATOM 46 C PRO A 12 -9.512 -4.935 -1.084 1.00 15.00 C ATOM 47 O PRO A 12 -8.665 -4.151 -1.503 1.00 15.00 O ATOM 48 CB PRO A 12 -8.289 -5.948 0.867 1.00 15.00 C ATOM 49 CG PRO A 12 -7.270 -7.030 0.917 1.00 15.00 C ATOM 50 CD PRO A 12 -6.953 -7.363 -0.514 1.00 15.00 C ATOM 0 HA PRO A 12 -10.045 -6.763 -0.186 1.00 15.00 H new ATOM 0 HB2 PRO A 12 -7.820 -4.966 0.814 1.00 15.00 H new ATOM 0 HB3 PRO A 12 -8.916 -5.954 1.759 1.00 15.00 H new ATOM 0 HG2 PRO A 12 -6.377 -6.701 1.449 1.00 15.00 H new ATOM 0 HG3 PRO A 12 -7.653 -7.903 1.446 1.00 15.00 H new ATOM 0 HD2 PRO A 12 -6.113 -6.777 -0.887 1.00 15.00 H new ATOM 0 HD3 PRO A 12 -6.687 -8.413 -0.633 1.00 15.00 H new ATOM 58 N PRO A 13 -10.826 -4.704 -1.213 1.00 15.00 N ATOM 59 CA PRO A 13 -11.391 -3.573 -1.972 1.00 15.00 C ATOM 60 C PRO A 13 -11.138 -2.202 -1.344 1.00 15.00 C ATOM 61 O PRO A 13 -11.569 -1.182 -1.880 1.00 15.00 O ATOM 62 CB PRO A 13 -12.892 -3.870 -1.987 1.00 15.00 C ATOM 63 CG PRO A 13 -13.121 -4.744 -0.804 1.00 15.00 C ATOM 64 CD PRO A 13 -11.872 -5.559 -0.639 1.00 15.00 C ATOM 0 HA PRO A 13 -10.927 -3.504 -2.956 1.00 15.00 H new ATOM 0 HB2 PRO A 13 -13.477 -2.953 -1.920 1.00 15.00 H new ATOM 0 HB3 PRO A 13 -13.187 -4.369 -2.910 1.00 15.00 H new ATOM 0 HG2 PRO A 13 -13.318 -4.149 0.088 1.00 15.00 H new ATOM 0 HG3 PRO A 13 -13.988 -5.387 -0.957 1.00 15.00 H new ATOM 0 HD2 PRO A 13 -11.676 -5.785 0.409 1.00 15.00 H new ATOM 0 HD3 PRO A 13 -11.943 -6.513 -1.162 1.00 15.00 H new ATOM 72 N GLY A 14 -10.451 -2.175 -0.214 1.00 15.00 N ATOM 73 CA GLY A 14 -10.132 -0.913 0.420 1.00 15.00 C ATOM 74 C GLY A 14 -8.718 -0.471 0.107 1.00 15.00 C ATOM 75 O GLY A 14 -8.161 0.374 0.788 1.00 15.00 O ATOM 0 H GLY A 14 -10.109 -3.002 0.275 1.00 15.00 H new ATOM 0 HA2 GLY A 14 -10.834 -0.150 0.085 1.00 15.00 H new ATOM 0 HA3 GLY A 14 -10.254 -1.007 1.499 1.00 15.00 H new ATOM 79 N TRP A 15 -8.169 -1.014 -0.962 1.00 15.00 N ATOM 80 CA TRP A 15 -6.764 -0.827 -1.309 1.00 15.00 C ATOM 81 C TRP A 15 -6.469 0.393 -2.206 1.00 15.00 C ATOM 82 O TRP A 15 -7.069 0.570 -3.267 1.00 15.00 O ATOM 83 CB TRP A 15 -6.251 -2.082 -2.009 1.00 15.00 C ATOM 84 CG TRP A 15 -5.638 -3.153 -1.134 1.00 15.00 C ATOM 85 CD1 TRP A 15 -5.480 -4.466 -1.465 1.00 15.00 C ATOM 86 CD2 TRP A 15 -5.026 -2.994 0.161 1.00 15.00 C ATOM 87 NE1 TRP A 15 -4.749 -5.116 -0.499 1.00 15.00 N ATOM 88 CE2 TRP A 15 -4.472 -4.241 0.516 1.00 15.00 C ATOM 89 CE3 TRP A 15 -4.878 -1.927 1.048 1.00 15.00 C ATOM 90 CZ2 TRP A 15 -3.767 -4.435 1.709 1.00 15.00 C ATOM 91 CZ3 TRP A 15 -4.202 -2.130 2.229 1.00 15.00 C ATOM 92 CH2 TRP A 15 -3.646 -3.368 2.545 1.00 15.00 C ATOM 0 H TRP A 15 -8.682 -1.600 -1.620 1.00 15.00 H new ATOM 0 HA TRP A 15 -6.252 -0.639 -0.365 1.00 15.00 H new ATOM 0 HB2 TRP A 15 -7.081 -2.527 -2.558 1.00 15.00 H new ATOM 0 HB3 TRP A 15 -5.507 -1.779 -2.746 1.00 15.00 H new ATOM 0 HD1 TRP A 15 -5.873 -4.929 -2.358 1.00 15.00 H new ATOM 0 HE1 TRP A 15 -4.460 -6.093 -0.533 1.00 15.00 H new ATOM 0 HE3 TRP A 15 -5.288 -0.956 0.811 1.00 15.00 H new ATOM 0 HZ2 TRP A 15 -3.336 -5.394 1.957 1.00 15.00 H new ATOM 0 HZ3 TRP A 15 -4.100 -1.312 2.927 1.00 15.00 H new ATOM 0 HH2 TRP A 15 -3.107 -3.483 3.474 1.00 15.00 H new ATOM 103 N GLU A 16 -5.515 1.216 -1.746 1.00 15.00 N ATOM 104 CA GLU A 16 -4.882 2.278 -2.546 1.00 15.00 C ATOM 105 C GLU A 16 -3.432 1.855 -2.846 1.00 15.00 C ATOM 106 O GLU A 16 -2.622 1.731 -1.925 1.00 15.00 O ATOM 107 CB GLU A 16 -4.904 3.623 -1.772 1.00 15.00 C ATOM 108 CG GLU A 16 -4.181 4.775 -2.451 1.00 15.00 C ATOM 109 CD GLU A 16 -4.646 4.992 -3.876 1.00 15.00 C ATOM 110 OE1 GLU A 16 -5.693 5.649 -4.067 1.00 15.00 O ATOM 111 OE2 GLU A 16 -3.979 4.504 -4.808 1.00 15.00 O1- ATOM 0 H GLU A 16 -5.155 1.163 -0.793 1.00 15.00 H new ATOM 0 HA GLU A 16 -5.429 2.420 -3.478 1.00 15.00 H new ATOM 0 HB2 GLU A 16 -5.942 3.913 -1.609 1.00 15.00 H new ATOM 0 HB3 GLU A 16 -4.459 3.465 -0.789 1.00 15.00 H new ATOM 0 HG2 GLU A 16 -4.340 5.688 -1.877 1.00 15.00 H new ATOM 0 HG3 GLU A 16 -3.109 4.579 -2.448 1.00 15.00 H new ATOM 118 N LYS A 17 -3.111 1.621 -4.121 1.00 15.00 N ATOM 119 CA LYS A 17 -1.842 0.982 -4.498 1.00 15.00 C ATOM 120 C LYS A 17 -0.788 1.985 -4.966 1.00 15.00 C ATOM 121 O LYS A 17 -0.943 2.627 -6.010 1.00 15.00 O ATOM 122 CB LYS A 17 -2.083 -0.045 -5.619 1.00 15.00 C ATOM 123 CG LYS A 17 -0.843 -0.825 -6.044 1.00 15.00 C ATOM 124 CD LYS A 17 -0.309 -1.699 -4.919 1.00 15.00 C ATOM 125 CE LYS A 17 0.839 -2.591 -5.383 1.00 15.00 C ATOM 126 NZ LYS A 17 0.406 -3.582 -6.409 1.00 15.00 N1+ ATOM 0 H LYS A 17 -3.710 1.863 -4.911 1.00 15.00 H new ATOM 0 HA LYS A 17 -1.461 0.493 -3.601 1.00 15.00 H new ATOM 0 HB2 LYS A 17 -2.845 -0.751 -5.289 1.00 15.00 H new ATOM 0 HB3 LYS A 17 -2.485 0.474 -6.489 1.00 15.00 H new ATOM 0 HG2 LYS A 17 -1.084 -1.449 -6.905 1.00 15.00 H new ATOM 0 HG3 LYS A 17 -0.067 -0.128 -6.362 1.00 15.00 H new ATOM 0 HD2 LYS A 17 0.032 -1.067 -4.099 1.00 15.00 H new ATOM 0 HD3 LYS A 17 -1.115 -2.320 -4.528 1.00 15.00 H new ATOM 0 HE2 LYS A 17 1.635 -1.970 -5.794 1.00 15.00 H new ATOM 0 HE3 LYS A 17 1.256 -3.118 -4.525 1.00 15.00 H new ATOM 0 HZ1 LYS A 17 1.109 -4.346 -6.472 1.00 15.00 H new ATOM 0 HZ2 LYS A 17 -0.516 -3.981 -6.139 1.00 15.00 H new ATOM 0 HZ3 LYS A 17 0.323 -3.111 -7.333 1.00 15.00 H new ATOM 140 N ARG A 18 0.271 2.137 -4.178 1.00 15.00 N ATOM 141 CA ARG A 18 1.474 2.825 -4.645 1.00 15.00 C ATOM 142 C ARG A 18 2.657 2.213 -3.897 1.00 15.00 C ATOM 143 O ARG A 18 2.566 1.921 -2.707 1.00 15.00 O ATOM 144 CB ARG A 18 1.291 4.353 -4.461 1.00 15.00 C ATOM 145 CG ARG A 18 2.500 5.287 -4.660 1.00 15.00 C ATOM 146 CD ARG A 18 3.388 4.910 -5.829 1.00 15.00 C ATOM 147 NE ARG A 18 4.453 5.893 -6.030 1.00 15.00 N ATOM 148 CZ ARG A 18 5.378 5.810 -6.984 1.00 15.00 C ATOM 149 NH1 ARG A 18 5.395 4.773 -7.814 1.00 15.00 N1+ ATOM 150 NH2 ARG A 18 6.285 6.769 -7.111 1.00 15.00 N ATOM 0 H ARG A 18 0.323 1.796 -3.218 1.00 15.00 H new ATOM 0 HA ARG A 18 1.665 2.693 -5.710 1.00 15.00 H new ATOM 0 HB2 ARG A 18 0.511 4.675 -5.151 1.00 15.00 H new ATOM 0 HB3 ARG A 18 0.912 4.518 -3.453 1.00 15.00 H new ATOM 0 HG2 ARG A 18 2.139 6.305 -4.806 1.00 15.00 H new ATOM 0 HG3 ARG A 18 3.098 5.288 -3.749 1.00 15.00 H new ATOM 0 HD2 ARG A 18 3.826 3.928 -5.653 1.00 15.00 H new ATOM 0 HD3 ARG A 18 2.786 4.833 -6.735 1.00 15.00 H new ATOM 0 HE ARG A 18 4.489 6.693 -5.399 1.00 15.00 H new ATOM 0 HH11 ARG A 18 4.697 4.035 -7.722 1.00 15.00 H new ATOM 0 HH12 ARG A 18 6.106 4.715 -8.543 1.00 15.00 H new ATOM 0 HH21 ARG A 18 6.273 7.569 -6.478 1.00 15.00 H new ATOM 0 HH22 ARG A 18 6.994 6.707 -7.841 1.00 15.00 H new ATOM 164 N MET A 19 3.747 1.960 -4.590 1.00 15.00 N ATOM 165 CA MET A 19 4.843 1.224 -3.985 1.00 15.00 C ATOM 166 C MET A 19 5.813 2.168 -3.304 1.00 15.00 C ATOM 167 O MET A 19 6.013 3.297 -3.750 1.00 15.00 O ATOM 168 CB MET A 19 5.574 0.377 -5.030 1.00 15.00 C ATOM 169 CG MET A 19 6.142 1.173 -6.195 1.00 15.00 C ATOM 170 SD MET A 19 7.161 0.166 -7.290 1.00 15.00 S ATOM 171 CE MET A 19 5.988 -1.102 -7.771 1.00 15.00 C ATOM 0 H MET A 19 3.900 2.246 -5.557 1.00 15.00 H new ATOM 0 HA MET A 19 4.423 0.556 -3.233 1.00 15.00 H new ATOM 0 HB2 MET A 19 6.387 -0.160 -4.541 1.00 15.00 H new ATOM 0 HB3 MET A 19 4.885 -0.373 -5.419 1.00 15.00 H new ATOM 0 HG2 MET A 19 5.323 1.609 -6.766 1.00 15.00 H new ATOM 0 HG3 MET A 19 6.738 2.000 -5.809 1.00 15.00 H new ATOM 0 HE1 MET A 19 6.353 -1.617 -8.660 1.00 15.00 H new ATOM 0 HE2 MET A 19 5.873 -1.819 -6.958 1.00 15.00 H new ATOM 0 HE3 MET A 19 5.024 -0.642 -7.988 1.00 15.00 H new ATOM 181 N SER A 20 6.422 1.685 -2.234 1.00 15.00 N ATOM 182 CA SER A 20 7.367 2.466 -1.469 1.00 15.00 C ATOM 183 C SER A 20 8.750 2.252 -2.041 1.00 15.00 C ATOM 184 O SER A 20 9.317 1.156 -1.954 1.00 15.00 O ATOM 185 CB SER A 20 7.335 2.044 -0.002 1.00 15.00 C ATOM 186 OG SER A 20 6.001 1.866 0.434 1.00 15.00 O ATOM 0 H SER A 20 6.273 0.742 -1.875 1.00 15.00 H new ATOM 0 HA SER A 20 7.103 3.522 -1.527 1.00 15.00 H new ATOM 0 HB2 SER A 20 7.893 1.117 0.128 1.00 15.00 H new ATOM 0 HB3 SER A 20 7.826 2.800 0.611 1.00 15.00 H new ATOM 0 HG SER A 20 5.667 1.000 0.120 1.00 15.00 H new ATOM 192 N ARG A 21 9.270 3.308 -2.635 1.00 15.00 N ATOM 193 CA ARG A 21 10.497 3.252 -3.410 1.00 15.00 C ATOM 194 C ARG A 21 11.709 3.207 -2.491 1.00 15.00 C ATOM 195 O ARG A 21 12.842 3.009 -2.934 1.00 15.00 O ATOM 196 CB ARG A 21 10.559 4.479 -4.313 1.00 15.00 C ATOM 197 CG ARG A 21 9.239 4.774 -5.012 1.00 15.00 C ATOM 198 CD ARG A 21 9.137 6.235 -5.397 1.00 15.00 C ATOM 199 NE ARG A 21 8.938 7.073 -4.220 1.00 15.00 N ATOM 200 CZ ARG A 21 8.979 8.400 -4.224 1.00 15.00 C ATOM 201 NH1 ARG A 21 9.251 9.066 -5.340 1.00 15.00 N1+ ATOM 202 NH2 ARG A 21 8.762 9.065 -3.096 1.00 15.00 N ATOM 0 H ARG A 21 8.851 4.237 -2.594 1.00 15.00 H new ATOM 0 HA ARG A 21 10.506 2.347 -4.017 1.00 15.00 H new ATOM 0 HB2 ARG A 21 10.850 5.345 -3.719 1.00 15.00 H new ATOM 0 HB3 ARG A 21 11.336 4.331 -5.064 1.00 15.00 H new ATOM 0 HG2 ARG A 21 9.150 4.153 -5.904 1.00 15.00 H new ATOM 0 HG3 ARG A 21 8.410 4.510 -4.356 1.00 15.00 H new ATOM 0 HD2 ARG A 21 10.044 6.542 -5.917 1.00 15.00 H new ATOM 0 HD3 ARG A 21 8.309 6.375 -6.092 1.00 15.00 H new ATOM 0 HE ARG A 21 8.754 6.607 -3.331 1.00 15.00 H new ATOM 0 HH11 ARG A 21 9.431 8.558 -6.206 1.00 15.00 H new ATOM 0 HH12 ARG A 21 9.280 10.086 -5.331 1.00 15.00 H new ATOM 0 HH21 ARG A 21 8.565 8.556 -2.234 1.00 15.00 H new ATOM 0 HH22 ARG A 21 8.792 10.085 -3.091 1.00 15.00 H new ATOM 216 N SER A 22 11.450 3.402 -1.211 1.00 15.00 N ATOM 217 CA SER A 22 12.484 3.410 -0.194 1.00 15.00 C ATOM 218 C SER A 22 13.014 2.000 0.087 1.00 15.00 C ATOM 219 O SER A 22 14.011 1.569 -0.493 1.00 15.00 O ATOM 220 CB SER A 22 11.913 4.032 1.078 1.00 15.00 C ATOM 221 OG SER A 22 10.617 3.514 1.350 1.00 15.00 O ATOM 0 H SER A 22 10.511 3.560 -0.846 1.00 15.00 H new ATOM 0 HA SER A 22 13.327 4.000 -0.553 1.00 15.00 H new ATOM 0 HB2 SER A 22 12.576 3.828 1.919 1.00 15.00 H new ATOM 0 HB3 SER A 22 11.862 5.115 0.968 1.00 15.00 H new ATOM 0 HG SER A 22 9.941 4.090 0.936 1.00 15.00 H new ATOM 227 N SER A 23 12.317 1.281 0.957 1.00 15.00 N ATOM 228 CA SER A 23 12.774 -0.016 1.435 1.00 15.00 C ATOM 229 C SER A 23 12.275 -1.178 0.558 1.00 15.00 C ATOM 230 O SER A 23 12.720 -2.317 0.717 1.00 15.00 O ATOM 231 CB SER A 23 12.329 -0.200 2.891 1.00 15.00 C ATOM 232 OG SER A 23 12.637 -1.495 3.381 1.00 15.00 O ATOM 0 H SER A 23 11.424 1.579 1.349 1.00 15.00 H new ATOM 0 HA SER A 23 13.862 -0.035 1.375 1.00 15.00 H new ATOM 0 HB2 SER A 23 12.815 0.549 3.516 1.00 15.00 H new ATOM 0 HB3 SER A 23 11.255 -0.030 2.966 1.00 15.00 H new ATOM 0 HG SER A 23 12.761 -2.109 2.627 1.00 15.00 H new ATOM 238 N GLY A 24 11.359 -0.900 -0.363 1.00 15.00 N ATOM 239 CA GLY A 24 10.771 -1.971 -1.157 1.00 15.00 C ATOM 240 C GLY A 24 9.566 -2.581 -0.462 1.00 15.00 C ATOM 241 O GLY A 24 9.544 -3.772 -0.145 1.00 15.00 O ATOM 0 H GLY A 24 11.014 0.036 -0.575 1.00 15.00 H new ATOM 0 HA2 GLY A 24 10.473 -1.582 -2.131 1.00 15.00 H new ATOM 0 HA3 GLY A 24 11.518 -2.744 -1.338 1.00 15.00 H new ATOM 245 N ARG A 25 8.569 -1.749 -0.228 1.00 15.00 N ATOM 246 CA ARG A 25 7.390 -2.107 0.565 1.00 15.00 C ATOM 247 C ARG A 25 6.156 -1.753 -0.235 1.00 15.00 C ATOM 248 O ARG A 25 6.227 -0.825 -1.035 1.00 15.00 O ATOM 249 CB ARG A 25 7.314 -1.289 1.852 1.00 15.00 C ATOM 250 CG ARG A 25 8.628 -0.806 2.450 1.00 15.00 C ATOM 251 CD ARG A 25 9.578 -1.913 2.809 1.00 15.00 C ATOM 252 NE ARG A 25 8.937 -3.037 3.486 1.00 15.00 N ATOM 253 CZ ARG A 25 9.599 -4.118 3.890 1.00 15.00 C ATOM 254 NH1 ARG A 25 10.906 -4.213 3.665 1.00 15.00 N1+ ATOM 255 NH2 ARG A 25 8.966 -5.094 4.529 1.00 15.00 N ATOM 0 H ARG A 25 8.547 -0.793 -0.583 1.00 15.00 H new ATOM 0 HA ARG A 25 7.454 -3.169 0.803 1.00 15.00 H new ATOM 0 HB2 ARG A 25 6.689 -0.416 1.661 1.00 15.00 H new ATOM 0 HB3 ARG A 25 6.802 -1.889 2.604 1.00 15.00 H new ATOM 0 HG2 ARG A 25 9.115 -0.139 1.739 1.00 15.00 H new ATOM 0 HG3 ARG A 25 8.415 -0.219 3.344 1.00 15.00 H new ATOM 0 HD2 ARG A 25 10.061 -2.274 1.901 1.00 15.00 H new ATOM 0 HD3 ARG A 25 10.363 -1.513 3.451 1.00 15.00 H new ATOM 0 HE ARG A 25 7.933 -2.991 3.658 1.00 15.00 H new ATOM 0 HH11 ARG A 25 11.397 -3.459 3.185 1.00 15.00 H new ATOM 0 HH12 ARG A 25 11.418 -5.040 3.973 1.00 15.00 H new ATOM 0 HH21 ARG A 25 7.966 -5.018 4.713 1.00 15.00 H new ATOM 0 HH22 ARG A 25 9.480 -5.920 4.836 1.00 15.00 H new ATOM 269 N VAL A 26 5.018 -2.435 -0.085 1.00 15.00 N ATOM 270 CA VAL A 26 3.869 -1.882 -0.713 1.00 15.00 C ATOM 271 C VAL A 26 3.183 -1.031 0.323 1.00 15.00 C ATOM 272 O VAL A 26 2.793 -1.514 1.401 1.00 15.00 O ATOM 273 CB VAL A 26 2.918 -2.946 -1.294 1.00 15.00 C ATOM 274 CG1 VAL A 26 1.672 -2.293 -1.869 1.00 15.00 C ATOM 275 CG2 VAL A 26 3.630 -3.754 -2.365 1.00 15.00 C ATOM 0 H VAL A 26 4.891 -3.306 0.431 1.00 15.00 H new ATOM 0 HA VAL A 26 4.173 -1.291 -1.577 1.00 15.00 H new ATOM 0 HB VAL A 26 2.615 -3.616 -0.489 1.00 15.00 H new ATOM 0 HG11 VAL A 26 1.013 -3.061 -2.274 1.00 15.00 H new ATOM 0 HG12 VAL A 26 1.152 -1.746 -1.082 1.00 15.00 H new ATOM 0 HG13 VAL A 26 1.956 -1.603 -2.663 1.00 15.00 H new ATOM 0 HG21 VAL A 26 2.949 -4.503 -2.769 1.00 15.00 H new ATOM 0 HG22 VAL A 26 3.955 -3.090 -3.166 1.00 15.00 H new ATOM 0 HG23 VAL A 26 4.498 -4.250 -1.930 1.00 15.00 H new ATOM 285 N TYR A 27 3.095 0.253 0.076 1.00 15.00 N ATOM 286 CA TYR A 27 2.327 1.019 0.982 1.00 15.00 C ATOM 287 C TYR A 27 0.952 0.947 0.370 1.00 15.00 C ATOM 288 O TYR A 27 0.695 1.402 -0.773 1.00 15.00 O ATOM 289 CB TYR A 27 2.857 2.447 1.210 1.00 15.00 C ATOM 290 CG TYR A 27 2.288 3.467 0.289 1.00 15.00 C ATOM 291 CD1 TYR A 27 0.983 3.904 0.464 1.00 15.00 C ATOM 292 CD2 TYR A 27 3.013 3.946 -0.778 1.00 15.00 C ATOM 293 CE1 TYR A 27 0.408 4.777 -0.406 1.00 15.00 C ATOM 294 CE2 TYR A 27 2.453 4.834 -1.645 1.00 15.00 C ATOM 295 CZ TYR A 27 1.140 5.239 -1.460 1.00 15.00 C ATOM 296 OH TYR A 27 0.559 6.101 -2.344 1.00 15.00 O ATOM 0 H TYR A 27 3.524 0.753 -0.702 1.00 15.00 H new ATOM 0 HA TYR A 27 2.355 0.636 2.002 1.00 15.00 H new ATOM 0 HB2 TYR A 27 2.642 2.742 2.237 1.00 15.00 H new ATOM 0 HB3 TYR A 27 3.941 2.441 1.101 1.00 15.00 H new ATOM 0 HD1 TYR A 27 0.413 3.544 1.307 1.00 15.00 H new ATOM 0 HD2 TYR A 27 4.030 3.616 -0.928 1.00 15.00 H new ATOM 0 HE1 TYR A 27 -0.613 5.100 -0.264 1.00 15.00 H new ATOM 0 HE2 TYR A 27 3.029 5.221 -2.473 1.00 15.00 H new ATOM 0 HH TYR A 27 -0.275 6.447 -1.963 1.00 15.00 H new ATOM 306 N TYR A 28 0.119 0.217 1.038 1.00 15.00 N ATOM 307 CA TYR A 28 -1.115 -0.149 0.452 1.00 15.00 C ATOM 308 C TYR A 28 -2.153 0.324 1.451 1.00 15.00 C ATOM 309 O TYR A 28 -2.234 -0.171 2.570 1.00 15.00 O ATOM 310 CB TYR A 28 -1.093 -1.666 0.224 1.00 15.00 C ATOM 311 CG TYR A 28 -1.876 -2.136 -0.979 1.00 15.00 C ATOM 312 CD1 TYR A 28 -2.672 -1.272 -1.711 1.00 15.00 C ATOM 313 CD2 TYR A 28 -1.730 -3.439 -1.441 1.00 15.00 C ATOM 314 CE1 TYR A 28 -3.304 -1.691 -2.864 1.00 15.00 C ATOM 315 CE2 TYR A 28 -2.370 -3.872 -2.586 1.00 15.00 C ATOM 316 CZ TYR A 28 -3.153 -2.992 -3.298 1.00 15.00 C ATOM 317 OH TYR A 28 -3.781 -3.410 -4.452 1.00 15.00 O ATOM 0 H TYR A 28 0.275 -0.132 1.983 1.00 15.00 H new ATOM 0 HA TYR A 28 -1.328 0.291 -0.522 1.00 15.00 H new ATOM 0 HB2 TYR A 28 -0.057 -1.988 0.115 1.00 15.00 H new ATOM 0 HB3 TYR A 28 -1.488 -2.159 1.112 1.00 15.00 H new ATOM 0 HD1 TYR A 28 -2.801 -0.254 -1.374 1.00 15.00 H new ATOM 0 HD2 TYR A 28 -1.103 -4.127 -0.893 1.00 15.00 H new ATOM 0 HE1 TYR A 28 -3.916 -1.001 -3.426 1.00 15.00 H new ATOM 0 HE2 TYR A 28 -2.257 -4.893 -2.920 1.00 15.00 H new ATOM 0 HH TYR A 28 -3.570 -4.353 -4.616 1.00 15.00 H new ATOM 327 N PHE A 29 -2.842 1.371 1.087 1.00 15.00 N ATOM 328 CA PHE A 29 -3.572 2.171 2.050 1.00 15.00 C ATOM 329 C PHE A 29 -5.071 1.981 1.942 1.00 15.00 C ATOM 330 O PHE A 29 -5.658 2.146 0.881 1.00 15.00 O ATOM 331 CB PHE A 29 -3.138 3.625 1.845 1.00 15.00 C ATOM 332 CG PHE A 29 -4.151 4.685 2.155 1.00 15.00 C ATOM 333 CD1 PHE A 29 -5.019 5.083 1.166 1.00 15.00 C ATOM 334 CD2 PHE A 29 -4.194 5.328 3.379 1.00 15.00 C ATOM 335 CE1 PHE A 29 -5.923 6.092 1.370 1.00 15.00 C ATOM 336 CE2 PHE A 29 -5.094 6.356 3.590 1.00 15.00 C ATOM 337 CZ PHE A 29 -5.959 6.734 2.577 1.00 15.00 C ATOM 0 H PHE A 29 -2.917 1.697 0.124 1.00 15.00 H new ATOM 0 HA PHE A 29 -3.336 1.853 3.066 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.258 3.806 2.462 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -2.830 3.744 0.806 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -4.988 4.589 0.206 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -3.524 5.027 4.171 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -6.603 6.379 0.582 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.122 6.863 4.543 1.00 15.00 H new ATOM 0 HZ PHE A 29 -6.663 7.537 2.740 1.00 15.00 H new ATOM 347 N ASN A 30 -5.687 1.626 3.054 1.00 15.00 N ATOM 348 CA ASN A 30 -7.126 1.477 3.084 1.00 15.00 C ATOM 349 C ASN A 30 -7.775 2.790 3.481 1.00 15.00 C ATOM 350 O ASN A 30 -7.541 3.318 4.566 1.00 15.00 O ATOM 351 CB ASN A 30 -7.578 0.321 3.998 1.00 15.00 C ATOM 352 CG ASN A 30 -7.279 0.529 5.470 1.00 15.00 C ATOM 353 OD1 ASN A 30 -8.086 1.104 6.203 1.00 15.00 O ATOM 354 ND2 ASN A 30 -6.139 0.032 5.919 1.00 15.00 N ATOM 0 H ASN A 30 -5.217 1.437 3.939 1.00 15.00 H new ATOM 0 HA ASN A 30 -7.456 1.214 2.079 1.00 15.00 H new ATOM 0 HB2 ASN A 30 -8.651 0.176 3.875 1.00 15.00 H new ATOM 0 HB3 ASN A 30 -7.093 -0.597 3.668 1.00 15.00 H new ATOM 0 HD21 ASN A 30 -5.899 0.117 6.907 1.00 15.00 H new ATOM 0 HD22 ASN A 30 -5.499 -0.437 5.278 1.00 15.00 H new ATOM 361 N HIS A 31 -8.578 3.324 2.573 1.00 15.00 N ATOM 362 CA HIS A 31 -9.273 4.584 2.810 1.00 15.00 C ATOM 363 C HIS A 31 -10.493 4.371 3.701 1.00 15.00 C ATOM 364 O HIS A 31 -11.232 5.306 3.989 1.00 15.00 O ATOM 365 CB HIS A 31 -9.682 5.245 1.480 1.00 15.00 C ATOM 366 CG HIS A 31 -10.442 4.353 0.542 1.00 15.00 C ATOM 367 ND1 HIS A 31 -9.977 4.009 -0.709 1.00 15.00 N ATOM 368 CD2 HIS A 31 -11.642 3.736 0.674 1.00 15.00 C ATOM 369 CE1 HIS A 31 -10.854 3.221 -1.302 1.00 15.00 C ATOM 370 NE2 HIS A 31 -11.872 3.041 -0.485 1.00 15.00 N ATOM 0 H HIS A 31 -8.766 2.904 1.662 1.00 15.00 H new ATOM 0 HA HIS A 31 -8.586 5.255 3.326 1.00 15.00 H new ATOM 0 HB2 HIS A 31 -10.291 6.122 1.699 1.00 15.00 H new ATOM 0 HB3 HIS A 31 -8.783 5.599 0.975 1.00 15.00 H new ATOM 0 HD2 HIS A 31 -12.295 3.783 1.533 1.00 15.00 H new ATOM 0 HE1 HIS A 31 -10.754 2.796 -2.290 1.00 15.00 H new ATOM 0 HE2 HIS A 31 -12.698 2.476 -0.683 1.00 15.00 H new ATOM 379 N ILE A 32 -10.691 3.133 4.136 1.00 15.00 N ATOM 380 CA ILE A 32 -11.797 2.802 5.019 1.00 15.00 C ATOM 381 C ILE A 32 -11.495 3.277 6.438 1.00 15.00 C ATOM 382 O ILE A 32 -12.137 4.193 6.952 1.00 15.00 O ATOM 383 CB ILE A 32 -12.059 1.280 5.036 1.00 15.00 C ATOM 384 CG1 ILE A 32 -12.220 0.747 3.607 1.00 15.00 C ATOM 385 CG2 ILE A 32 -13.295 0.963 5.866 1.00 15.00 C ATOM 386 CD1 ILE A 32 -12.360 -0.761 3.529 1.00 15.00 C ATOM 0 H ILE A 32 -10.097 2.341 3.890 1.00 15.00 H new ATOM 0 HA ILE A 32 -12.687 3.306 4.643 1.00 15.00 H new ATOM 0 HB ILE A 32 -11.201 0.787 5.492 1.00 15.00 H new ATOM 0 HG12 ILE A 32 -13.098 1.208 3.154 1.00 15.00 H new ATOM 0 HG13 ILE A 32 -11.357 1.054 3.015 1.00 15.00 H new ATOM 0 HG21 ILE A 32 -13.466 -0.114 5.868 1.00 15.00 H new ATOM 0 HG22 ILE A 32 -13.145 1.308 6.889 1.00 15.00 H new ATOM 0 HG23 ILE A 32 -14.161 1.467 5.436 1.00 15.00 H new ATOM 0 HD11 ILE A 32 -12.470 -1.063 2.487 1.00 15.00 H new ATOM 0 HD12 ILE A 32 -11.472 -1.231 3.951 1.00 15.00 H new ATOM 0 HD13 ILE A 32 -13.239 -1.074 4.092 1.00 15.00 H new ATOM 398 N THR A 33 -10.502 2.656 7.056 1.00 15.00 N ATOM 399 CA THR A 33 -10.096 3.005 8.409 1.00 15.00 C ATOM 400 C THR A 33 -9.018 4.093 8.379 1.00 15.00 C ATOM 401 O THR A 33 -8.680 4.675 9.410 1.00 15.00 O ATOM 402 CB THR A 33 -9.566 1.761 9.146 1.00 15.00 C ATOM 403 OG1 THR A 33 -10.448 0.653 8.907 1.00 15.00 O ATOM 404 CG2 THR A 33 -9.461 2.002 10.647 1.00 15.00 C ATOM 0 H THR A 33 -9.958 1.901 6.638 1.00 15.00 H new ATOM 0 HA THR A 33 -10.967 3.387 8.942 1.00 15.00 H new ATOM 0 HB THR A 33 -8.568 1.543 8.765 1.00 15.00 H new ATOM 0 HG1 THR A 33 -10.111 -0.140 9.374 1.00 15.00 H new ATOM 0 HG21 THR A 33 -9.084 1.103 11.134 1.00 15.00 H new ATOM 0 HG22 THR A 33 -8.778 2.831 10.836 1.00 15.00 H new ATOM 0 HG23 THR A 33 -10.446 2.245 11.046 1.00 15.00 H new ATOM 412 N ASN A 34 -8.504 4.362 7.177 1.00 15.00 N ATOM 413 CA ASN A 34 -7.408 5.311 6.963 1.00 15.00 C ATOM 414 C ASN A 34 -6.114 4.757 7.553 1.00 15.00 C ATOM 415 O ASN A 34 -5.710 5.115 8.659 1.00 15.00 O ATOM 416 CB ASN A 34 -7.720 6.697 7.546 1.00 15.00 C ATOM 417 CG ASN A 34 -6.608 7.705 7.307 1.00 15.00 C ATOM 418 OD1 ASN A 34 -5.911 7.658 6.293 1.00 15.00 O ATOM 419 ND2 ASN A 34 -6.426 8.620 8.245 1.00 15.00 N ATOM 0 H ASN A 34 -8.839 3.925 6.318 1.00 15.00 H new ATOM 0 HA ASN A 34 -7.286 5.438 5.887 1.00 15.00 H new ATOM 0 HB2 ASN A 34 -8.644 7.071 7.104 1.00 15.00 H new ATOM 0 HB3 ASN A 34 -7.894 6.604 8.618 1.00 15.00 H new ATOM 0 HD21 ASN A 34 -5.689 9.317 8.141 1.00 15.00 H new ATOM 0 HD22 ASN A 34 -7.023 8.628 9.072 1.00 15.00 H new ATOM 426 N ALA A 35 -5.506 3.828 6.833 1.00 15.00 N ATOM 427 CA ALA A 35 -4.269 3.208 7.277 1.00 15.00 C ATOM 428 C ALA A 35 -3.416 2.783 6.088 1.00 15.00 C ATOM 429 O ALA A 35 -3.875 2.047 5.213 1.00 15.00 O ATOM 430 CB ALA A 35 -4.567 2.013 8.172 1.00 15.00 C ATOM 0 H ALA A 35 -5.851 3.486 5.936 1.00 15.00 H new ATOM 0 HA ALA A 35 -3.707 3.944 7.852 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -3.631 1.559 8.497 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -5.132 2.343 9.044 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -5.152 1.280 7.617 1.00 15.00 H new ATOM 436 N SER A 36 -2.184 3.261 6.058 1.00 15.00 N ATOM 437 CA SER A 36 -1.244 2.897 5.011 1.00 15.00 C ATOM 438 C SER A 36 -0.309 1.810 5.518 1.00 15.00 C ATOM 439 O SER A 36 0.425 2.023 6.484 1.00 15.00 O ATOM 440 CB SER A 36 -0.441 4.124 4.570 1.00 15.00 C ATOM 441 OG SER A 36 0.473 3.800 3.537 1.00 15.00 O ATOM 0 H SER A 36 -1.809 3.907 6.752 1.00 15.00 H new ATOM 0 HA SER A 36 -1.797 2.519 4.151 1.00 15.00 H new ATOM 0 HB2 SER A 36 -1.122 4.902 4.224 1.00 15.00 H new ATOM 0 HB3 SER A 36 0.101 4.532 5.423 1.00 15.00 H new ATOM 0 HG SER A 36 0.969 4.603 3.276 1.00 15.00 H new ATOM 447 N GLN A 37 -0.343 0.648 4.887 1.00 15.00 N ATOM 448 CA GLN A 37 0.494 -0.453 5.328 1.00 15.00 C ATOM 449 C GLN A 37 1.838 -0.449 4.606 1.00 15.00 C ATOM 450 O GLN A 37 1.925 -0.128 3.439 1.00 15.00 O ATOM 451 CB GLN A 37 -0.210 -1.807 5.140 1.00 15.00 C ATOM 452 CG GLN A 37 -0.432 -2.225 3.698 1.00 15.00 C ATOM 453 CD GLN A 37 -0.674 -3.716 3.565 1.00 15.00 C ATOM 454 OE1 GLN A 37 -0.377 -4.316 2.536 1.00 15.00 O ATOM 455 NE2 GLN A 37 -1.202 -4.330 4.613 1.00 15.00 N ATOM 0 H GLN A 37 -0.932 0.445 4.080 1.00 15.00 H new ATOM 0 HA GLN A 37 0.676 -0.311 6.393 1.00 15.00 H new ATOM 0 HB2 GLN A 37 0.379 -2.577 5.638 1.00 15.00 H new ATOM 0 HB3 GLN A 37 -1.176 -1.769 5.643 1.00 15.00 H new ATOM 0 HG2 GLN A 37 -1.285 -1.682 3.291 1.00 15.00 H new ATOM 0 HG3 GLN A 37 0.437 -1.945 3.102 1.00 15.00 H new ATOM 0 HE21 GLN A 37 -1.436 -3.798 5.451 1.00 15.00 H new ATOM 0 HE22 GLN A 37 -1.375 -5.335 4.582 1.00 15.00 H new ATOM 464 N TRP A 38 2.858 -0.794 5.361 1.00 15.00 N ATOM 465 CA TRP A 38 4.226 -1.072 4.905 1.00 15.00 C ATOM 466 C TRP A 38 4.338 -2.302 3.973 1.00 15.00 C ATOM 467 O TRP A 38 5.404 -2.616 3.452 1.00 15.00 O ATOM 468 CB TRP A 38 5.146 -1.215 6.108 1.00 15.00 C ATOM 469 CG TRP A 38 5.791 0.070 6.552 1.00 15.00 C ATOM 470 CD1 TRP A 38 5.730 0.678 7.768 1.00 15.00 C ATOM 471 CD2 TRP A 38 6.594 0.912 5.748 1.00 15.00 C ATOM 472 NE1 TRP A 38 6.567 1.765 7.793 1.00 15.00 N ATOM 473 CE2 TRP A 38 7.083 1.934 6.546 1.00 15.00 C ATOM 474 CE3 TRP A 38 6.971 0.876 4.431 1.00 15.00 C ATOM 475 CZ2 TRP A 38 7.941 2.884 6.038 1.00 15.00 C ATOM 476 CZ3 TRP A 38 7.776 1.811 3.926 1.00 15.00 C ATOM 477 CH2 TRP A 38 8.260 2.792 4.706 1.00 15.00 C ATOM 0 H TRP A 38 2.762 -0.897 6.371 1.00 15.00 H new ATOM 0 HA TRP A 38 4.535 -0.221 4.298 1.00 15.00 H new ATOM 0 HB2 TRP A 38 4.575 -1.627 6.940 1.00 15.00 H new ATOM 0 HB3 TRP A 38 5.928 -1.936 5.869 1.00 15.00 H new ATOM 0 HD1 TRP A 38 5.113 0.353 8.593 1.00 15.00 H new ATOM 0 HE1 TRP A 38 6.768 2.346 8.607 1.00 15.00 H new ATOM 0 HE3 TRP A 38 6.612 0.081 3.795 1.00 15.00 H new ATOM 0 HZ2 TRP A 38 8.346 3.668 6.661 1.00 15.00 H new ATOM 0 HZ3 TRP A 38 8.042 1.780 2.880 1.00 15.00 H new ATOM 0 HH2 TRP A 38 8.919 3.530 4.273 1.00 15.00 H new ATOM 488 N GLU A 39 3.245 -3.006 3.846 1.00 15.00 N ATOM 489 CA GLU A 39 3.184 -4.453 3.630 1.00 15.00 C ATOM 490 C GLU A 39 2.790 -4.792 2.196 1.00 15.00 C ATOM 491 O GLU A 39 2.555 -3.906 1.399 1.00 15.00 O ATOM 492 CB GLU A 39 2.233 -5.118 4.623 1.00 15.00 C ATOM 493 CG GLU A 39 2.615 -4.872 6.072 1.00 15.00 C ATOM 494 CD GLU A 39 2.001 -5.882 7.014 1.00 15.00 C ATOM 495 OE1 GLU A 39 0.812 -5.741 7.361 1.00 15.00 O ATOM 496 OE2 GLU A 39 2.714 -6.830 7.404 1.00 15.00 O1- ATOM 0 H GLU A 39 2.320 -2.578 3.890 1.00 15.00 H new ATOM 0 HA GLU A 39 4.186 -4.848 3.800 1.00 15.00 H new ATOM 0 HB2 GLU A 39 1.222 -4.747 4.452 1.00 15.00 H new ATOM 0 HB3 GLU A 39 2.215 -6.192 4.436 1.00 15.00 H new ATOM 0 HG2 GLU A 39 3.700 -4.904 6.168 1.00 15.00 H new ATOM 0 HG3 GLU A 39 2.298 -3.870 6.362 1.00 15.00 H new ATOM 503 N ARG A 40 3.032 -6.012 1.770 1.00 15.00 N ATOM 504 CA ARG A 40 2.306 -6.498 0.601 1.00 15.00 C ATOM 505 C ARG A 40 1.472 -7.732 0.949 1.00 15.00 C ATOM 506 O ARG A 40 1.995 -8.749 1.409 1.00 15.00 O ATOM 507 CB ARG A 40 3.254 -6.788 -0.560 1.00 15.00 C ATOM 508 CG ARG A 40 2.532 -7.124 -1.853 1.00 15.00 C ATOM 509 CD ARG A 40 3.500 -7.294 -3.009 1.00 15.00 C ATOM 510 NE ARG A 40 4.435 -8.395 -2.786 1.00 15.00 N ATOM 511 CZ ARG A 40 5.369 -8.762 -3.662 1.00 15.00 C ATOM 512 NH1 ARG A 40 5.488 -8.122 -4.819 1.00 15.00 N1+ ATOM 513 NH2 ARG A 40 6.175 -9.780 -3.389 1.00 15.00 N ATOM 0 H ARG A 40 3.694 -6.666 2.188 1.00 15.00 H new ATOM 0 HA ARG A 40 1.625 -5.709 0.282 1.00 15.00 H new ATOM 0 HB2 ARG A 40 3.894 -5.921 -0.724 1.00 15.00 H new ATOM 0 HB3 ARG A 40 3.906 -7.618 -0.289 1.00 15.00 H new ATOM 0 HG2 ARG A 40 1.958 -8.041 -1.721 1.00 15.00 H new ATOM 0 HG3 ARG A 40 1.820 -6.333 -2.088 1.00 15.00 H new ATOM 0 HD2 ARG A 40 2.940 -7.475 -3.927 1.00 15.00 H new ATOM 0 HD3 ARG A 40 4.058 -6.369 -3.153 1.00 15.00 H new ATOM 0 HE ARG A 40 4.369 -8.912 -1.909 1.00 15.00 H new ATOM 0 HH11 ARG A 40 4.863 -7.347 -5.040 1.00 15.00 H new ATOM 0 HH12 ARG A 40 6.204 -8.406 -5.487 1.00 15.00 H new ATOM 0 HH21 ARG A 40 6.080 -10.283 -2.507 1.00 15.00 H new ATOM 0 HH22 ARG A 40 6.889 -10.059 -4.061 1.00 15.00 H new ATOM 527 N PRO A 41 0.147 -7.637 0.725 1.00 15.00 N ATOM 528 CA PRO A 41 -0.811 -8.718 1.009 1.00 15.00 C ATOM 529 C PRO A 41 -0.801 -9.796 -0.074 1.00 15.00 C ATOM 530 O PRO A 41 -1.431 -10.845 0.059 1.00 15.00 O ATOM 531 CB PRO A 41 -2.150 -7.979 0.985 1.00 15.00 C ATOM 532 CG PRO A 41 -1.940 -6.945 -0.058 1.00 15.00 C ATOM 533 CD PRO A 41 -0.541 -6.448 0.173 1.00 15.00 C ATOM 0 HA PRO A 41 -0.589 -9.238 1.941 1.00 15.00 H new ATOM 0 HB2 PRO A 41 -2.975 -8.646 0.733 1.00 15.00 H new ATOM 0 HB3 PRO A 41 -2.384 -7.535 1.953 1.00 15.00 H new ATOM 0 HG2 PRO A 41 -2.051 -7.363 -1.058 1.00 15.00 H new ATOM 0 HG3 PRO A 41 -2.667 -6.138 0.033 1.00 15.00 H new ATOM 0 HD2 PRO A 41 -0.076 -6.106 -0.752 1.00 15.00 H new ATOM 0 HD3 PRO A 41 -0.520 -5.610 0.870 1.00 15.00 H new ATOM 541 N SER A 42 -0.113 -9.499 -1.160 1.00 15.00 N ATOM 542 CA SER A 42 -0.100 -10.352 -2.331 1.00 15.00 C ATOM 543 C SER A 42 1.310 -10.861 -2.610 1.00 15.00 C ATOM 544 O SER A 42 2.290 -10.283 -2.143 1.00 15.00 O ATOM 545 CB SER A 42 -0.617 -9.545 -3.518 1.00 15.00 C ATOM 546 OG SER A 42 0.051 -8.296 -3.592 1.00 15.00 O ATOM 0 H SER A 42 0.454 -8.656 -1.254 1.00 15.00 H new ATOM 0 HA SER A 42 -0.738 -11.219 -2.162 1.00 15.00 H new ATOM 0 HB2 SER A 42 -0.462 -10.103 -4.441 1.00 15.00 H new ATOM 0 HB3 SER A 42 -1.691 -9.386 -3.418 1.00 15.00 H new ATOM 0 HG SER A 42 -0.495 -7.663 -4.103 1.00 15.00 H new ATOM 552 N GLY A 43 1.410 -11.933 -3.378 1.00 15.00 N ATOM 553 CA GLY A 43 2.709 -12.466 -3.726 1.00 15.00 C ATOM 554 C GLY A 43 3.254 -11.892 -5.020 1.00 15.00 C ATOM 555 O GLY A 43 4.448 -12.010 -5.299 1.00 15.00 O ATOM 0 H GLY A 43 0.617 -12.443 -3.766 1.00 15.00 H new ATOM 0 HA2 GLY A 43 3.410 -12.258 -2.918 1.00 15.00 H new ATOM 0 HA3 GLY A 43 2.639 -13.550 -3.816 1.00 15.00 H new ATOM 559 N ASN A 44 2.389 -11.266 -5.813 1.00 15.00 N ATOM 560 CA ASN A 44 2.793 -10.760 -7.123 1.00 15.00 C ATOM 561 C ASN A 44 1.926 -9.585 -7.575 1.00 15.00 C ATOM 562 O ASN A 44 2.064 -9.102 -8.698 1.00 15.00 O ATOM 563 CB ASN A 44 2.710 -11.885 -8.162 1.00 15.00 C ATOM 564 CG ASN A 44 1.317 -12.484 -8.275 1.00 15.00 C ATOM 565 OD1 ASN A 44 0.470 -11.998 -9.027 1.00 15.00 O ATOM 566 ND2 ASN A 44 1.079 -13.563 -7.547 1.00 15.00 N ATOM 0 H ASN A 44 1.412 -11.097 -5.575 1.00 15.00 H new ATOM 0 HA ASN A 44 3.820 -10.404 -7.035 1.00 15.00 H new ATOM 0 HB2 ASN A 44 3.014 -11.498 -9.135 1.00 15.00 H new ATOM 0 HB3 ASN A 44 3.418 -12.671 -7.897 1.00 15.00 H new ATOM 0 HD21 ASN A 44 0.169 -14.022 -7.597 1.00 15.00 H new ATOM 0 HD22 ASN A 44 1.805 -13.936 -6.936 1.00 15.00 H new ATOM 573 N SER A 45 1.053 -9.105 -6.705 1.00 15.00 N ATOM 574 CA SER A 45 0.111 -8.068 -7.095 1.00 15.00 C ATOM 575 C SER A 45 0.467 -6.735 -6.435 1.00 15.00 C ATOM 576 O SER A 45 -0.204 -6.357 -5.452 1.00 15.00 O ATOM 577 CB SER A 45 -1.305 -8.501 -6.714 1.00 15.00 C ATOM 578 OG SER A 45 -1.492 -9.886 -6.962 1.00 15.00 O ATOM 579 OXT SER A 45 1.434 -6.084 -6.887 1.00 15.00 O ATOM 0 H SER A 45 0.976 -9.412 -5.735 1.00 15.00 H new ATOM 0 HA SER A 45 0.163 -7.926 -8.174 1.00 15.00 H new ATOM 0 HB2 SER A 45 -1.484 -8.288 -5.660 1.00 15.00 H new ATOM 0 HB3 SER A 45 -2.033 -7.923 -7.284 1.00 15.00 H new ATOM 0 HG SER A 45 -2.403 -10.143 -6.710 1.00 15.00 H new TER 585 SER A 45 ATOM 586 N ILE B 176 -3.600 12.611 1.539 1.00 15.00 N ATOM 587 CA ILE B 176 -3.302 11.789 0.346 1.00 15.00 C ATOM 588 C ILE B 176 -2.193 10.790 0.664 1.00 15.00 C ATOM 589 O ILE B 176 -1.188 11.147 1.275 1.00 15.00 O ATOM 590 CB ILE B 176 -2.894 12.677 -0.858 1.00 15.00 C ATOM 591 CG1 ILE B 176 -4.084 13.540 -1.293 1.00 15.00 C ATOM 592 CG2 ILE B 176 -2.390 11.836 -2.027 1.00 15.00 C ATOM 593 CD1 ILE B 176 -3.788 14.447 -2.468 1.00 15.00 C ATOM 0 HA ILE B 176 -4.206 11.245 0.072 1.00 15.00 H new ATOM 0 HB ILE B 176 -2.076 13.324 -0.542 1.00 15.00 H new ATOM 0 HG12 ILE B 176 -4.918 12.887 -1.552 1.00 15.00 H new ATOM 0 HG13 ILE B 176 -4.406 14.149 -0.449 1.00 15.00 H new ATOM 0 HG21 ILE B 176 -2.113 12.491 -2.853 1.00 15.00 H new ATOM 0 HG22 ILE B 176 -1.520 11.260 -1.712 1.00 15.00 H new ATOM 0 HG23 ILE B 176 -3.177 11.155 -2.352 1.00 15.00 H new ATOM 0 HD11 ILE B 176 -4.679 15.024 -2.715 1.00 15.00 H new ATOM 0 HD12 ILE B 176 -2.976 15.126 -2.208 1.00 15.00 H new ATOM 0 HD13 ILE B 176 -3.496 13.845 -3.328 1.00 15.00 H new ATOM 607 N PRO B 177 -2.355 9.525 0.247 1.00 15.00 N ATOM 608 CA PRO B 177 -1.377 8.476 0.531 1.00 15.00 C ATOM 609 C PRO B 177 -0.286 8.361 -0.527 1.00 15.00 C ATOM 610 O PRO B 177 -0.599 8.191 -1.701 1.00 15.00 O ATOM 611 CB PRO B 177 -2.213 7.181 0.472 1.00 15.00 C ATOM 612 CG PRO B 177 -3.587 7.560 -0.001 1.00 15.00 C ATOM 613 CD PRO B 177 -3.549 8.993 -0.432 1.00 15.00 C ATOM 0 HA PRO B 177 -0.872 8.677 1.476 1.00 15.00 H new ATOM 0 HB2 PRO B 177 -1.758 6.460 -0.207 1.00 15.00 H new ATOM 0 HB3 PRO B 177 -2.261 6.709 1.453 1.00 15.00 H new ATOM 0 HG2 PRO B 177 -3.895 6.921 -0.829 1.00 15.00 H new ATOM 0 HG3 PRO B 177 -4.316 7.421 0.797 1.00 15.00 H new ATOM 0 HD2 PRO B 177 -3.469 9.084 -1.515 1.00 15.00 H new ATOM 0 HD3 PRO B 177 -4.452 9.526 -0.133 1.00 15.00 H new ATOM 621 N GLU B 178 0.975 8.617 -0.137 1.00 15.00 N ATOM 622 CA GLU B 178 2.133 8.016 -0.814 1.00 15.00 C ATOM 623 C GLU B 178 3.319 7.847 0.158 1.00 15.00 C ATOM 624 O GLU B 178 3.473 8.655 1.074 1.00 15.00 O ATOM 625 CB GLU B 178 2.566 8.803 -2.059 1.00 15.00 C ATOM 626 CG GLU B 178 2.960 7.933 -3.228 1.00 15.00 C ATOM 627 CD GLU B 178 3.719 8.691 -4.299 1.00 15.00 C ATOM 628 OE1 GLU B 178 4.957 8.792 -4.197 1.00 15.00 O1- ATOM 629 OE2 GLU B 178 3.084 9.162 -5.262 1.00 15.00 O ATOM 0 H GLU B 178 1.216 9.233 0.640 1.00 15.00 H new ATOM 0 HA GLU B 178 1.814 7.031 -1.153 1.00 15.00 H new ATOM 0 HB2 GLU B 178 1.750 9.457 -2.365 1.00 15.00 H new ATOM 0 HB3 GLU B 178 3.407 9.444 -1.797 1.00 15.00 H new ATOM 0 HG2 GLU B 178 3.575 7.108 -2.869 1.00 15.00 H new ATOM 0 HG3 GLU B 178 2.063 7.495 -3.667 1.00 15.00 H new HETATM 636 N TPO B 179 4.132 6.789 -0.035 1.00 15.00 N HETATM 637 CA TPO B 179 5.517 6.750 0.478 1.00 15.00 C HETATM 638 CB TPO B 179 6.490 7.696 -0.269 1.00 15.00 C HETATM 639 CG2 TPO B 179 6.281 9.174 0.061 1.00 15.00 C HETATM 640 OG1 TPO B 179 7.848 7.323 0.029 1.00 15.00 O HETATM 641 P TPO B 179 8.702 6.200 -0.791 1.00 15.00 P HETATM 642 O1P TPO B 179 10.018 6.767 -1.083 1.00 15.00 O HETATM 643 O2P TPO B 179 8.012 5.886 -2.043 1.00 15.00 O HETATM 644 O3P TPO B 179 8.846 4.986 0.023 1.00 15.00 O HETATM 645 C TPO B 179 5.683 6.782 2.020 1.00 15.00 C HETATM 646 O TPO B 179 6.038 7.808 2.605 1.00 15.00 O HETATM 0 HG23 TPO B 179 5.268 9.468 -0.212 1.00 15.00 H new HETATM 0 HG22 TPO B 179 6.429 9.333 1.129 1.00 15.00 H new HETATM 0 HG21 TPO B 179 6.997 9.776 -0.498 1.00 15.00 H new HETATM 0 HB TPO B 179 6.280 7.582 -1.333 1.00 15.00 H new HETATM 0 HA TPO B 179 5.829 5.737 0.224 1.00 15.00 H new ATOM 653 N PRO B 180 5.346 5.657 2.704 1.00 15.00 N ATOM 654 CA PRO B 180 5.320 5.566 4.182 1.00 15.00 C ATOM 655 C PRO B 180 6.613 6.000 4.908 1.00 15.00 C ATOM 656 O PRO B 180 6.505 6.584 5.985 1.00 15.00 O ATOM 657 CB PRO B 180 5.173 4.061 4.496 1.00 15.00 C ATOM 658 CG PRO B 180 5.241 3.342 3.194 1.00 15.00 C ATOM 659 CD PRO B 180 5.204 4.346 2.077 1.00 15.00 C ATOM 0 HA PRO B 180 4.524 6.229 4.522 1.00 15.00 H new ATOM 0 HB2 PRO B 180 5.966 3.726 5.165 1.00 15.00 H new ATOM 0 HB3 PRO B 180 4.227 3.862 4.999 1.00 15.00 H new ATOM 0 HG2 PRO B 180 6.155 2.750 3.138 1.00 15.00 H new ATOM 0 HG3 PRO B 180 4.406 2.648 3.104 1.00 15.00 H new ATOM 0 HD2 PRO B 180 6.009 4.166 1.365 1.00 15.00 H new ATOM 0 HD3 PRO B 180 4.267 4.278 1.523 1.00 15.00 H new ATOM 667 N PRO B 181 7.844 5.700 4.353 1.00 15.00 N ATOM 668 CA PRO B 181 9.054 5.450 5.148 1.00 15.00 C ATOM 669 C PRO B 181 9.203 6.364 6.375 1.00 15.00 C ATOM 670 O PRO B 181 8.917 7.561 6.289 1.00 15.00 O ATOM 671 CB PRO B 181 10.216 5.699 4.168 1.00 15.00 C ATOM 672 CG PRO B 181 9.582 6.209 2.926 1.00 15.00 C ATOM 673 CD PRO B 181 8.202 5.640 2.932 1.00 15.00 C ATOM 0 HA PRO B 181 9.024 4.442 5.561 1.00 15.00 H new ATOM 0 HB2 PRO B 181 10.924 6.422 4.573 1.00 15.00 H new ATOM 0 HB3 PRO B 181 10.772 4.781 3.977 1.00 15.00 H new ATOM 0 HG2 PRO B 181 9.559 7.299 2.914 1.00 15.00 H new ATOM 0 HG3 PRO B 181 10.135 5.892 2.042 1.00 15.00 H new ATOM 0 HD2 PRO B 181 7.519 6.224 2.316 1.00 15.00 H new ATOM 0 HD3 PRO B 181 8.182 4.619 2.550 1.00 15.00 H new ATOM 681 N PRO B 182 9.718 5.830 7.505 1.00 15.00 N ATOM 682 CA PRO B 182 9.830 6.581 8.765 1.00 15.00 C ATOM 683 C PRO B 182 10.406 7.981 8.570 1.00 15.00 C ATOM 684 O PRO B 182 11.550 8.146 8.139 1.00 15.00 O ATOM 685 CB PRO B 182 10.775 5.724 9.605 1.00 15.00 C ATOM 686 CG PRO B 182 10.579 4.339 9.097 1.00 15.00 C ATOM 687 CD PRO B 182 10.267 4.468 7.630 1.00 15.00 C ATOM 0 HA PRO B 182 8.855 6.745 9.225 1.00 15.00 H new ATOM 0 HB2 PRO B 182 11.810 6.046 9.489 1.00 15.00 H new ATOM 0 HB3 PRO B 182 10.536 5.794 10.666 1.00 15.00 H new ATOM 0 HG2 PRO B 182 11.474 3.737 9.253 1.00 15.00 H new ATOM 0 HG3 PRO B 182 9.765 3.842 9.626 1.00 15.00 H new ATOM 0 HD2 PRO B 182 11.160 4.339 7.018 1.00 15.00 H new ATOM 0 HD3 PRO B 182 9.548 3.716 7.306 1.00 15.00 H new ATOM 695 N GLY B 183 9.588 8.983 8.854 1.00 15.00 N ATOM 696 CA GLY B 183 9.981 10.355 8.646 1.00 15.00 C ATOM 697 C GLY B 183 8.771 11.242 8.459 1.00 15.00 C ATOM 698 O GLY B 183 8.851 12.221 7.694 1.00 15.00 O ATOM 699 OXT GLY B 183 7.722 10.954 9.079 1.00 15.00 O ATOM 0 H GLY B 183 8.647 8.864 9.230 1.00 15.00 H new ATOM 0 HA2 GLY B 183 10.564 10.704 9.499 1.00 15.00 H new ATOM 0 HA3 GLY B 183 10.626 10.424 7.770 1.00 15.00 H new TER 703 GLY B 183