USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=11 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 140:sc= 0.652 (180deg=-0.528) USER MOD Single : A 19 MET CE :methyl -160:sc= -0.363 (180deg=-1.1) USER MOD Single : A 20 SER OG : rot 96:sc= -1.37 USER MOD Single : A 22 SER OG : rot 68:sc= 1.13 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 12:sc= -2.36! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -2.04 K(o=-2,f=-3.3!) USER MOD Single : A 31 HIS : no HD1:sc= -0.415 X(o=-0.42,f=-0.08) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -5.56! C(o=-5.6!,f=-6.6!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0.523 K(o=0.52,f=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 10 -10.505 -11.317 -5.324 1.00 15.00 N ATOM 2 CA LYS A 10 -10.802 -9.870 -5.309 1.00 15.00 C ATOM 3 C LYS A 10 -9.938 -9.159 -4.280 1.00 15.00 C ATOM 4 O LYS A 10 -9.882 -9.564 -3.117 1.00 15.00 O ATOM 5 CB LYS A 10 -12.277 -9.631 -4.982 1.00 15.00 C ATOM 6 CG LYS A 10 -12.660 -8.159 -4.958 1.00 15.00 C ATOM 7 CD LYS A 10 -14.036 -7.952 -4.353 1.00 15.00 C ATOM 8 CE LYS A 10 -14.442 -6.488 -4.377 1.00 15.00 C ATOM 9 NZ LYS A 10 -15.763 -6.271 -3.732 1.00 15.00 N1+ ATOM 0 HA LYS A 10 -10.583 -9.470 -6.299 1.00 15.00 H new ATOM 0 HB2 LYS A 10 -12.893 -10.147 -5.719 1.00 15.00 H new ATOM 0 HB3 LYS A 10 -12.503 -10.073 -4.012 1.00 15.00 H new ATOM 0 HG2 LYS A 10 -11.921 -7.599 -4.384 1.00 15.00 H new ATOM 0 HG3 LYS A 10 -12.644 -7.761 -5.973 1.00 15.00 H new ATOM 0 HD2 LYS A 10 -14.769 -8.543 -4.903 1.00 15.00 H new ATOM 0 HD3 LYS A 10 -14.041 -8.315 -3.325 1.00 15.00 H new ATOM 0 HE2 LYS A 10 -13.686 -5.893 -3.866 1.00 15.00 H new ATOM 0 HE3 LYS A 10 -14.479 -6.138 -5.409 1.00 15.00 H new ATOM 0 HZ1 LYS A 10 -16.005 -5.260 -3.768 1.00 15.00 H new ATOM 0 HZ2 LYS A 10 -16.489 -6.819 -4.235 1.00 15.00 H new ATOM 0 HZ3 LYS A 10 -15.720 -6.581 -2.740 1.00 15.00 H new ATOM 25 N LEU A 11 -9.275 -8.093 -4.707 1.00 15.00 N ATOM 26 CA LEU A 11 -8.522 -7.256 -3.784 1.00 15.00 C ATOM 27 C LEU A 11 -9.494 -6.403 -2.975 1.00 15.00 C ATOM 28 O LEU A 11 -10.586 -6.089 -3.454 1.00 15.00 O ATOM 29 CB LEU A 11 -7.527 -6.347 -4.528 1.00 15.00 C ATOM 30 CG LEU A 11 -6.249 -7.023 -5.049 1.00 15.00 C ATOM 31 CD1 LEU A 11 -5.564 -7.809 -3.940 1.00 15.00 C ATOM 32 CD2 LEU A 11 -6.545 -7.916 -6.244 1.00 15.00 C ATOM 0 H LEU A 11 -9.243 -7.789 -5.680 1.00 15.00 H new ATOM 0 HA LEU A 11 -7.949 -7.905 -3.122 1.00 15.00 H new ATOM 0 HB2 LEU A 11 -8.044 -5.893 -5.374 1.00 15.00 H new ATOM 0 HB3 LEU A 11 -7.238 -5.536 -3.859 1.00 15.00 H new ATOM 0 HG LEU A 11 -5.569 -6.239 -5.382 1.00 15.00 H new ATOM 0 HD11 LEU A 11 -4.662 -8.279 -4.331 1.00 15.00 H new ATOM 0 HD12 LEU A 11 -5.298 -7.134 -3.127 1.00 15.00 H new ATOM 0 HD13 LEU A 11 -6.241 -8.577 -3.567 1.00 15.00 H new ATOM 0 HD21 LEU A 11 -5.621 -8.380 -6.589 1.00 15.00 H new ATOM 0 HD22 LEU A 11 -7.253 -8.691 -5.952 1.00 15.00 H new ATOM 0 HD23 LEU A 11 -6.973 -7.318 -7.048 1.00 15.00 H new ATOM 44 N PRO A 12 -9.118 -6.002 -1.748 1.00 15.00 N ATOM 45 CA PRO A 12 -9.959 -5.130 -0.926 1.00 15.00 C ATOM 46 C PRO A 12 -10.242 -3.792 -1.612 1.00 15.00 C ATOM 47 O PRO A 12 -9.326 -3.069 -2.000 1.00 15.00 O ATOM 48 CB PRO A 12 -9.120 -4.902 0.334 1.00 15.00 C ATOM 49 CG PRO A 12 -8.189 -6.058 0.393 1.00 15.00 C ATOM 50 CD PRO A 12 -7.896 -6.421 -1.035 1.00 15.00 C ATOM 0 HA PRO A 12 -10.935 -5.575 -0.732 1.00 15.00 H new ATOM 0 HB2 PRO A 12 -8.575 -3.959 0.280 1.00 15.00 H new ATOM 0 HB3 PRO A 12 -9.749 -4.856 1.223 1.00 15.00 H new ATOM 0 HG2 PRO A 12 -7.275 -5.797 0.926 1.00 15.00 H new ATOM 0 HG3 PRO A 12 -8.639 -6.896 0.925 1.00 15.00 H new ATOM 0 HD2 PRO A 12 -7.014 -5.902 -1.409 1.00 15.00 H new ATOM 0 HD3 PRO A 12 -7.710 -7.489 -1.149 1.00 15.00 H new ATOM 58 N PRO A 13 -11.533 -3.458 -1.768 1.00 15.00 N ATOM 59 CA PRO A 13 -11.981 -2.242 -2.463 1.00 15.00 C ATOM 60 C PRO A 13 -11.694 -0.960 -1.683 1.00 15.00 C ATOM 61 O PRO A 13 -12.140 0.126 -2.065 1.00 15.00 O ATOM 62 CB PRO A 13 -13.490 -2.449 -2.616 1.00 15.00 C ATOM 63 CG PRO A 13 -13.864 -3.401 -1.533 1.00 15.00 C ATOM 64 CD PRO A 13 -12.662 -4.274 -1.299 1.00 15.00 C ATOM 0 HA PRO A 13 -11.453 -2.110 -3.408 1.00 15.00 H new ATOM 0 HB2 PRO A 13 -14.029 -1.507 -2.516 1.00 15.00 H new ATOM 0 HB3 PRO A 13 -13.735 -2.854 -3.598 1.00 15.00 H new ATOM 0 HG2 PRO A 13 -14.138 -2.866 -0.624 1.00 15.00 H new ATOM 0 HG3 PRO A 13 -14.728 -3.999 -1.823 1.00 15.00 H new ATOM 0 HD2 PRO A 13 -12.556 -4.534 -0.246 1.00 15.00 H new ATOM 0 HD3 PRO A 13 -12.735 -5.210 -1.852 1.00 15.00 H new ATOM 72 N GLY A 14 -10.951 -1.090 -0.598 1.00 15.00 N ATOM 73 CA GLY A 14 -10.520 0.068 0.152 1.00 15.00 C ATOM 74 C GLY A 14 -9.075 0.406 -0.146 1.00 15.00 C ATOM 75 O GLY A 14 -8.446 1.151 0.589 1.00 15.00 O ATOM 0 H GLY A 14 -10.636 -1.984 -0.221 1.00 15.00 H new ATOM 0 HA2 GLY A 14 -11.154 0.920 -0.094 1.00 15.00 H new ATOM 0 HA3 GLY A 14 -10.640 -0.121 1.219 1.00 15.00 H new ATOM 79 N TRP A 15 -8.588 -0.090 -1.271 1.00 15.00 N ATOM 80 CA TRP A 15 -7.181 0.019 -1.641 1.00 15.00 C ATOM 81 C TRP A 15 -6.821 1.286 -2.445 1.00 15.00 C ATOM 82 O TRP A 15 -7.385 1.558 -3.509 1.00 15.00 O ATOM 83 CB TRP A 15 -6.771 -1.199 -2.478 1.00 15.00 C ATOM 84 CG TRP A 15 -6.206 -2.414 -1.765 1.00 15.00 C ATOM 85 CD1 TRP A 15 -6.150 -3.683 -2.272 1.00 15.00 C ATOM 86 CD2 TRP A 15 -5.533 -2.471 -0.492 1.00 15.00 C ATOM 87 NE1 TRP A 15 -5.414 -4.499 -1.444 1.00 15.00 N ATOM 88 CE2 TRP A 15 -5.041 -3.790 -0.336 1.00 15.00 C ATOM 89 CE3 TRP A 15 -5.283 -1.548 0.520 1.00 15.00 C ATOM 90 CZ2 TRP A 15 -4.300 -4.185 0.783 1.00 15.00 C ATOM 91 CZ3 TRP A 15 -4.576 -1.951 1.630 1.00 15.00 C ATOM 92 CH2 TRP A 15 -4.082 -3.250 1.747 1.00 15.00 C ATOM 0 H TRP A 15 -9.158 -0.583 -1.959 1.00 15.00 H new ATOM 0 HA TRP A 15 -6.642 0.075 -0.695 1.00 15.00 H new ATOM 0 HB2 TRP A 15 -7.646 -1.523 -3.041 1.00 15.00 H new ATOM 0 HB3 TRP A 15 -6.029 -0.867 -3.204 1.00 15.00 H new ATOM 0 HD1 TRP A 15 -6.618 -4.000 -3.193 1.00 15.00 H new ATOM 0 HE1 TRP A 15 -5.184 -5.476 -1.627 1.00 15.00 H new ATOM 0 HE3 TRP A 15 -5.638 -0.532 0.435 1.00 15.00 H new ATOM 0 HZ2 TRP A 15 -3.917 -5.190 0.878 1.00 15.00 H new ATOM 0 HZ3 TRP A 15 -4.400 -1.245 2.428 1.00 15.00 H new ATOM 0 HH2 TRP A 15 -3.513 -3.520 2.624 1.00 15.00 H new ATOM 103 N GLU A 16 -5.857 2.040 -1.902 1.00 15.00 N ATOM 104 CA GLU A 16 -5.134 3.094 -2.624 1.00 15.00 C ATOM 105 C GLU A 16 -3.738 2.560 -2.984 1.00 15.00 C ATOM 106 O GLU A 16 -2.930 2.278 -2.095 1.00 15.00 O ATOM 107 CB GLU A 16 -5.003 4.376 -1.764 1.00 15.00 C ATOM 108 CG GLU A 16 -4.178 5.486 -2.405 1.00 15.00 C ATOM 109 CD GLU A 16 -4.697 5.892 -3.774 1.00 15.00 C ATOM 110 OE1 GLU A 16 -4.601 5.084 -4.726 1.00 15.00 O1- ATOM 111 OE2 GLU A 16 -5.219 7.022 -3.902 1.00 15.00 O ATOM 0 H GLU A 16 -5.553 1.933 -0.934 1.00 15.00 H new ATOM 0 HA GLU A 16 -5.688 3.358 -3.525 1.00 15.00 H new ATOM 0 HB2 GLU A 16 -6.001 4.759 -1.551 1.00 15.00 H new ATOM 0 HB3 GLU A 16 -4.552 4.112 -0.807 1.00 15.00 H new ATOM 0 HG2 GLU A 16 -4.178 6.357 -1.749 1.00 15.00 H new ATOM 0 HG3 GLU A 16 -3.143 5.156 -2.497 1.00 15.00 H new ATOM 118 N LYS A 17 -3.468 2.414 -4.276 1.00 15.00 N ATOM 119 CA LYS A 17 -2.273 1.710 -4.752 1.00 15.00 C ATOM 120 C LYS A 17 -1.137 2.662 -5.125 1.00 15.00 C ATOM 121 O LYS A 17 -1.235 3.389 -6.115 1.00 15.00 O ATOM 122 CB LYS A 17 -2.641 0.856 -5.977 1.00 15.00 C ATOM 123 CG LYS A 17 -1.460 0.202 -6.684 1.00 15.00 C ATOM 124 CD LYS A 17 -0.777 -0.850 -5.823 1.00 15.00 C ATOM 125 CE LYS A 17 0.317 -1.559 -6.605 1.00 15.00 C ATOM 126 NZ LYS A 17 0.993 -2.612 -5.804 1.00 15.00 N1+ ATOM 0 H LYS A 17 -4.063 2.775 -5.021 1.00 15.00 H new ATOM 0 HA LYS A 17 -1.918 1.084 -3.934 1.00 15.00 H new ATOM 0 HB2 LYS A 17 -3.334 0.076 -5.662 1.00 15.00 H new ATOM 0 HB3 LYS A 17 -3.171 1.484 -6.693 1.00 15.00 H new ATOM 0 HG2 LYS A 17 -1.804 -0.258 -7.610 1.00 15.00 H new ATOM 0 HG3 LYS A 17 -0.735 0.968 -6.959 1.00 15.00 H new ATOM 0 HD2 LYS A 17 -0.351 -0.380 -4.936 1.00 15.00 H new ATOM 0 HD3 LYS A 17 -1.512 -1.576 -5.477 1.00 15.00 H new ATOM 0 HE2 LYS A 17 -0.113 -2.007 -7.501 1.00 15.00 H new ATOM 0 HE3 LYS A 17 1.055 -0.828 -6.937 1.00 15.00 H new ATOM 0 HZ1 LYS A 17 1.175 -3.442 -6.404 1.00 15.00 H new ATOM 0 HZ2 LYS A 17 1.895 -2.245 -5.438 1.00 15.00 H new ATOM 0 HZ3 LYS A 17 0.383 -2.888 -5.008 1.00 15.00 H new ATOM 140 N ARG A 18 -0.066 2.680 -4.331 1.00 15.00 N ATOM 141 CA ARG A 18 1.151 3.376 -4.738 1.00 15.00 C ATOM 142 C ARG A 18 2.350 2.665 -4.100 1.00 15.00 C ATOM 143 O ARG A 18 2.270 2.159 -2.975 1.00 15.00 O ATOM 144 CB ARG A 18 1.007 4.869 -4.376 1.00 15.00 C ATOM 145 CG ARG A 18 2.183 5.818 -4.640 1.00 15.00 C ATOM 146 CD ARG A 18 2.914 5.552 -5.943 1.00 15.00 C ATOM 147 NE ARG A 18 3.919 6.581 -6.204 1.00 15.00 N ATOM 148 CZ ARG A 18 4.879 6.490 -7.120 1.00 15.00 C ATOM 149 NH1 ARG A 18 4.999 5.401 -7.870 1.00 15.00 N1+ ATOM 150 NH2 ARG A 18 5.727 7.494 -7.284 1.00 15.00 N ATOM 0 H ARG A 18 -0.017 2.228 -3.418 1.00 15.00 H new ATOM 0 HA ARG A 18 1.319 3.345 -5.815 1.00 15.00 H new ATOM 0 HB2 ARG A 18 0.144 5.257 -4.918 1.00 15.00 H new ATOM 0 HB3 ARG A 18 0.769 4.928 -3.314 1.00 15.00 H new ATOM 0 HG2 ARG A 18 1.814 6.844 -4.646 1.00 15.00 H new ATOM 0 HG3 ARG A 18 2.892 5.739 -3.816 1.00 15.00 H new ATOM 0 HD2 ARG A 18 3.393 4.574 -5.901 1.00 15.00 H new ATOM 0 HD3 ARG A 18 2.199 5.522 -6.765 1.00 15.00 H new ATOM 0 HE ARG A 18 3.881 7.431 -5.642 1.00 15.00 H new ATOM 0 HH11 ARG A 18 4.351 4.623 -7.747 1.00 15.00 H new ATOM 0 HH12 ARG A 18 5.739 5.342 -8.569 1.00 15.00 H new ATOM 0 HH21 ARG A 18 5.642 8.332 -6.709 1.00 15.00 H new ATOM 0 HH22 ARG A 18 6.465 7.429 -7.985 1.00 15.00 H new ATOM 164 N MET A 19 3.451 2.596 -4.820 1.00 15.00 N ATOM 165 CA MET A 19 4.565 1.765 -4.398 1.00 15.00 C ATOM 166 C MET A 19 5.517 2.545 -3.512 1.00 15.00 C ATOM 167 O MET A 19 5.771 3.722 -3.751 1.00 15.00 O ATOM 168 CB MET A 19 5.318 1.243 -5.624 1.00 15.00 C ATOM 169 CG MET A 19 4.481 0.343 -6.518 1.00 15.00 C ATOM 170 SD MET A 19 3.983 -1.184 -5.698 1.00 15.00 S ATOM 171 CE MET A 19 5.582 -1.944 -5.410 1.00 15.00 C ATOM 0 H MET A 19 3.600 3.100 -5.694 1.00 15.00 H new ATOM 0 HA MET A 19 4.168 0.926 -3.827 1.00 15.00 H new ATOM 0 HB2 MET A 19 5.674 2.091 -6.209 1.00 15.00 H new ATOM 0 HB3 MET A 19 6.198 0.693 -5.292 1.00 15.00 H new ATOM 0 HG2 MET A 19 3.591 0.884 -6.841 1.00 15.00 H new ATOM 0 HG3 MET A 19 5.049 0.100 -7.416 1.00 15.00 H new ATOM 0 HE1 MET A 19 5.452 -3.014 -5.246 1.00 15.00 H new ATOM 0 HE2 MET A 19 6.222 -1.785 -6.278 1.00 15.00 H new ATOM 0 HE3 MET A 19 6.045 -1.496 -4.531 1.00 15.00 H new ATOM 181 N SER A 20 6.057 1.872 -2.504 1.00 15.00 N ATOM 182 CA SER A 20 7.049 2.481 -1.644 1.00 15.00 C ATOM 183 C SER A 20 8.414 2.217 -2.241 1.00 15.00 C ATOM 184 O SER A 20 8.940 1.095 -2.180 1.00 15.00 O ATOM 185 CB SER A 20 6.964 1.914 -0.234 1.00 15.00 C ATOM 186 OG SER A 20 5.617 1.828 0.181 1.00 15.00 O ATOM 0 H SER A 20 5.822 0.908 -2.267 1.00 15.00 H new ATOM 0 HA SER A 20 6.871 3.554 -1.575 1.00 15.00 H new ATOM 0 HB2 SER A 20 7.424 0.926 -0.204 1.00 15.00 H new ATOM 0 HB3 SER A 20 7.524 2.548 0.454 1.00 15.00 H new ATOM 0 HG SER A 20 5.283 0.921 0.021 1.00 15.00 H new ATOM 192 N ARG A 21 8.950 3.264 -2.840 1.00 15.00 N ATOM 193 CA ARG A 21 10.103 3.165 -3.716 1.00 15.00 C ATOM 194 C ARG A 21 11.386 3.003 -2.925 1.00 15.00 C ATOM 195 O ARG A 21 12.413 2.604 -3.471 1.00 15.00 O ATOM 196 CB ARG A 21 10.175 4.420 -4.582 1.00 15.00 C ATOM 197 CG ARG A 21 8.843 4.783 -5.219 1.00 15.00 C ATOM 198 CD ARG A 21 8.789 6.258 -5.575 1.00 15.00 C ATOM 199 NE ARG A 21 8.878 7.090 -4.378 1.00 15.00 N ATOM 200 CZ ARG A 21 8.875 8.419 -4.375 1.00 15.00 C ATOM 201 NH1 ARG A 21 8.760 9.096 -5.511 1.00 15.00 N1+ ATOM 202 NH2 ARG A 21 8.990 9.066 -3.223 1.00 15.00 N ATOM 0 H ARG A 21 8.595 4.214 -2.732 1.00 15.00 H new ATOM 0 HA ARG A 21 9.991 2.282 -4.345 1.00 15.00 H new ATOM 0 HB2 ARG A 21 10.519 5.256 -3.972 1.00 15.00 H new ATOM 0 HB3 ARG A 21 10.917 4.271 -5.366 1.00 15.00 H new ATOM 0 HG2 ARG A 21 8.691 4.184 -6.117 1.00 15.00 H new ATOM 0 HG3 ARG A 21 8.031 4.542 -4.533 1.00 15.00 H new ATOM 0 HD2 ARG A 21 9.607 6.502 -6.253 1.00 15.00 H new ATOM 0 HD3 ARG A 21 7.861 6.474 -6.104 1.00 15.00 H new ATOM 0 HE ARG A 21 8.948 6.616 -3.478 1.00 15.00 H new ATOM 0 HH11 ARG A 21 8.673 8.596 -6.396 1.00 15.00 H new ATOM 0 HH12 ARG A 21 8.759 10.116 -5.499 1.00 15.00 H new ATOM 0 HH21 ARG A 21 9.080 8.544 -2.351 1.00 15.00 H new ATOM 0 HH22 ARG A 21 8.989 10.086 -3.209 1.00 15.00 H new ATOM 216 N SER A 22 11.333 3.343 -1.647 1.00 15.00 N ATOM 217 CA SER A 22 12.493 3.229 -0.782 1.00 15.00 C ATOM 218 C SER A 22 12.888 1.765 -0.580 1.00 15.00 C ATOM 219 O SER A 22 13.805 1.265 -1.224 1.00 15.00 O ATOM 220 CB SER A 22 12.211 3.900 0.568 1.00 15.00 C ATOM 221 OG SER A 22 11.814 5.247 0.387 1.00 15.00 O ATOM 0 H SER A 22 10.496 3.701 -1.186 1.00 15.00 H new ATOM 0 HA SER A 22 13.329 3.738 -1.262 1.00 15.00 H new ATOM 0 HB2 SER A 22 11.429 3.353 1.095 1.00 15.00 H new ATOM 0 HB3 SER A 22 13.103 3.860 1.193 1.00 15.00 H new ATOM 0 HG SER A 22 10.936 5.274 -0.048 1.00 15.00 H new ATOM 227 N SER A 23 12.166 1.074 0.282 1.00 15.00 N ATOM 228 CA SER A 23 12.555 -0.264 0.698 1.00 15.00 C ATOM 229 C SER A 23 11.965 -1.383 -0.192 1.00 15.00 C ATOM 230 O SER A 23 12.331 -2.545 -0.038 1.00 15.00 O ATOM 231 CB SER A 23 12.182 -0.458 2.169 1.00 15.00 C ATOM 232 OG SER A 23 12.744 0.568 2.967 1.00 15.00 O ATOM 0 H SER A 23 11.305 1.416 0.709 1.00 15.00 H new ATOM 0 HA SER A 23 13.635 -0.348 0.577 1.00 15.00 H new ATOM 0 HB2 SER A 23 11.097 -0.457 2.278 1.00 15.00 H new ATOM 0 HB3 SER A 23 12.536 -1.429 2.514 1.00 15.00 H new ATOM 0 HG SER A 23 12.493 0.428 3.904 1.00 15.00 H new ATOM 238 N GLY A 24 11.033 -1.052 -1.092 1.00 15.00 N ATOM 239 CA GLY A 24 10.477 -2.063 -2.002 1.00 15.00 C ATOM 240 C GLY A 24 9.322 -2.839 -1.382 1.00 15.00 C ATOM 241 O GLY A 24 9.401 -4.052 -1.184 1.00 15.00 O ATOM 0 H GLY A 24 10.653 -0.113 -1.211 1.00 15.00 H new ATOM 0 HA2 GLY A 24 10.134 -1.575 -2.914 1.00 15.00 H new ATOM 0 HA3 GLY A 24 11.265 -2.759 -2.290 1.00 15.00 H new ATOM 245 N ARG A 25 8.259 -2.120 -1.079 1.00 15.00 N ATOM 246 CA ARG A 25 7.118 -2.645 -0.320 1.00 15.00 C ATOM 247 C ARG A 25 5.856 -1.900 -0.762 1.00 15.00 C ATOM 248 O ARG A 25 5.991 -0.752 -1.193 1.00 15.00 O ATOM 249 CB ARG A 25 7.393 -2.429 1.157 1.00 15.00 C ATOM 250 CG ARG A 25 7.753 -1.028 1.494 1.00 15.00 C ATOM 251 CD ARG A 25 9.113 -1.013 2.158 1.00 15.00 C ATOM 252 NE ARG A 25 9.148 -1.850 3.360 1.00 15.00 N ATOM 253 CZ ARG A 25 9.928 -2.926 3.514 1.00 15.00 C ATOM 254 NH1 ARG A 25 10.699 -3.357 2.519 1.00 15.00 N1+ ATOM 255 NH2 ARG A 25 9.914 -3.582 4.662 1.00 15.00 N ATOM 0 H ARG A 25 8.153 -1.143 -1.351 1.00 15.00 H new ATOM 0 HA ARG A 25 6.973 -3.710 -0.500 1.00 15.00 H new ATOM 0 HB2 ARG A 25 6.511 -2.717 1.729 1.00 15.00 H new ATOM 0 HB3 ARG A 25 8.203 -3.089 1.468 1.00 15.00 H new ATOM 0 HG2 ARG A 25 7.768 -0.416 0.592 1.00 15.00 H new ATOM 0 HG3 ARG A 25 7.005 -0.597 2.159 1.00 15.00 H new ATOM 0 HD2 ARG A 25 9.865 -1.363 1.451 1.00 15.00 H new ATOM 0 HD3 ARG A 25 9.376 0.011 2.422 1.00 15.00 H new ATOM 0 HE ARG A 25 8.535 -1.594 4.134 1.00 15.00 H new ATOM 0 HH11 ARG A 25 10.700 -2.866 1.625 1.00 15.00 H new ATOM 0 HH12 ARG A 25 11.289 -4.179 2.650 1.00 15.00 H new ATOM 0 HH21 ARG A 25 9.311 -3.267 5.422 1.00 15.00 H new ATOM 0 HH22 ARG A 25 10.506 -4.403 4.787 1.00 15.00 H new ATOM 269 N VAL A 26 4.627 -2.471 -0.727 1.00 15.00 N ATOM 270 CA VAL A 26 3.553 -1.699 -1.264 1.00 15.00 C ATOM 271 C VAL A 26 2.926 -0.934 -0.132 1.00 15.00 C ATOM 272 O VAL A 26 2.559 -1.514 0.906 1.00 15.00 O ATOM 273 CB VAL A 26 2.499 -2.563 -1.984 1.00 15.00 C ATOM 274 CG1 VAL A 26 1.378 -1.696 -2.536 1.00 15.00 C ATOM 275 CG2 VAL A 26 3.148 -3.367 -3.098 1.00 15.00 C ATOM 0 H VAL A 26 4.394 -3.393 -0.357 1.00 15.00 H new ATOM 0 HA VAL A 26 3.951 -1.022 -2.020 1.00 15.00 H new ATOM 0 HB VAL A 26 2.069 -3.255 -1.260 1.00 15.00 H new ATOM 0 HG11 VAL A 26 0.645 -2.326 -3.040 1.00 15.00 H new ATOM 0 HG12 VAL A 26 0.895 -1.161 -1.718 1.00 15.00 H new ATOM 0 HG13 VAL A 26 1.789 -0.978 -3.246 1.00 15.00 H new ATOM 0 HG21 VAL A 26 2.392 -3.972 -3.598 1.00 15.00 H new ATOM 0 HG22 VAL A 26 3.604 -2.688 -3.819 1.00 15.00 H new ATOM 0 HG23 VAL A 26 3.915 -4.018 -2.678 1.00 15.00 H new ATOM 285 N TYR A 27 2.842 0.372 -0.269 1.00 15.00 N ATOM 286 CA TYR A 27 2.068 1.057 0.694 1.00 15.00 C ATOM 287 C TYR A 27 0.697 1.073 0.061 1.00 15.00 C ATOM 288 O TYR A 27 0.445 1.685 -1.007 1.00 15.00 O ATOM 289 CB TYR A 27 2.603 2.451 1.082 1.00 15.00 C ATOM 290 CG TYR A 27 2.062 3.564 0.255 1.00 15.00 C ATOM 291 CD1 TYR A 27 0.781 4.040 0.506 1.00 15.00 C ATOM 292 CD2 TYR A 27 2.774 4.085 -0.804 1.00 15.00 C ATOM 293 CE1 TYR A 27 0.228 5.010 -0.271 1.00 15.00 C ATOM 294 CE2 TYR A 27 2.220 5.048 -1.595 1.00 15.00 C ATOM 295 CZ TYR A 27 0.942 5.505 -1.324 1.00 15.00 C ATOM 296 OH TYR A 27 0.374 6.450 -2.121 1.00 15.00 O ATOM 0 H TYR A 27 3.278 0.937 -0.998 1.00 15.00 H new ATOM 0 HA TYR A 27 2.083 0.565 1.667 1.00 15.00 H new ATOM 0 HB2 TYR A 27 2.364 2.641 2.128 1.00 15.00 H new ATOM 0 HB3 TYR A 27 3.690 2.447 0.999 1.00 15.00 H new ATOM 0 HD1 TYR A 27 0.215 3.633 1.331 1.00 15.00 H new ATOM 0 HD2 TYR A 27 3.773 3.730 -1.008 1.00 15.00 H new ATOM 0 HE1 TYR A 27 -0.763 5.384 -0.058 1.00 15.00 H new ATOM 0 HE2 TYR A 27 2.776 5.452 -2.428 1.00 15.00 H new ATOM 0 HH TYR A 27 -0.442 6.788 -1.697 1.00 15.00 H new ATOM 306 N TYR A 28 -0.143 0.253 0.605 1.00 15.00 N ATOM 307 CA TYR A 28 -1.401 0.036 -0.001 1.00 15.00 C ATOM 308 C TYR A 28 -2.395 0.462 1.065 1.00 15.00 C ATOM 309 O TYR A 28 -2.516 -0.161 2.112 1.00 15.00 O ATOM 310 CB TYR A 28 -1.493 -1.444 -0.409 1.00 15.00 C ATOM 311 CG TYR A 28 -2.322 -1.709 -1.648 1.00 15.00 C ATOM 312 CD1 TYR A 28 -3.118 -0.727 -2.206 1.00 15.00 C ATOM 313 CD2 TYR A 28 -2.234 -2.932 -2.308 1.00 15.00 C ATOM 314 CE1 TYR A 28 -3.805 -0.950 -3.380 1.00 15.00 C ATOM 315 CE2 TYR A 28 -2.929 -3.166 -3.476 1.00 15.00 C ATOM 316 CZ TYR A 28 -3.712 -2.171 -4.009 1.00 15.00 C ATOM 317 OH TYR A 28 -4.395 -2.390 -5.182 1.00 15.00 O ATOM 0 H TYR A 28 0.025 -0.272 1.464 1.00 15.00 H new ATOM 0 HA TYR A 28 -1.587 0.595 -0.918 1.00 15.00 H new ATOM 0 HB2 TYR A 28 -0.485 -1.824 -0.575 1.00 15.00 H new ATOM 0 HB3 TYR A 28 -1.915 -2.010 0.422 1.00 15.00 H new ATOM 0 HD1 TYR A 28 -3.203 0.231 -1.714 1.00 15.00 H new ATOM 0 HD2 TYR A 28 -1.610 -3.712 -1.898 1.00 15.00 H new ATOM 0 HE1 TYR A 28 -4.416 -0.168 -3.806 1.00 15.00 H new ATOM 0 HE2 TYR A 28 -2.858 -4.125 -3.968 1.00 15.00 H new ATOM 0 HH TYR A 28 -4.222 -3.302 -5.496 1.00 15.00 H new ATOM 327 N PHE A 29 -2.988 1.605 0.850 1.00 15.00 N ATOM 328 CA PHE A 29 -3.676 2.323 1.908 1.00 15.00 C ATOM 329 C PHE A 29 -5.181 2.145 1.855 1.00 15.00 C ATOM 330 O PHE A 29 -5.816 2.429 0.851 1.00 15.00 O ATOM 331 CB PHE A 29 -3.250 3.790 1.811 1.00 15.00 C ATOM 332 CG PHE A 29 -4.259 4.809 2.251 1.00 15.00 C ATOM 333 CD1 PHE A 29 -4.434 5.175 3.574 1.00 15.00 C ATOM 334 CD2 PHE A 29 -5.003 5.439 1.284 1.00 15.00 C ATOM 335 CE1 PHE A 29 -5.348 6.165 3.903 1.00 15.00 C ATOM 336 CE2 PHE A 29 -5.913 6.411 1.596 1.00 15.00 C ATOM 337 CZ PHE A 29 -6.085 6.782 2.902 1.00 15.00 C ATOM 0 H PHE A 29 -3.012 2.070 -0.057 1.00 15.00 H new ATOM 0 HA PHE A 29 -3.394 1.916 2.879 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.347 3.924 2.407 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -2.982 4.000 0.776 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -3.860 4.690 4.350 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -4.866 5.160 0.250 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -5.486 6.455 4.934 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -6.492 6.883 0.816 1.00 15.00 H new ATOM 0 HZ PHE A 29 -6.795 7.556 3.154 1.00 15.00 H new ATOM 347 N ASN A 30 -5.751 1.689 2.959 1.00 15.00 N ATOM 348 CA ASN A 30 -7.188 1.521 3.034 1.00 15.00 C ATOM 349 C ASN A 30 -7.830 2.797 3.538 1.00 15.00 C ATOM 350 O ASN A 30 -7.590 3.229 4.660 1.00 15.00 O ATOM 351 CB ASN A 30 -7.606 0.322 3.906 1.00 15.00 C ATOM 352 CG ASN A 30 -6.957 0.300 5.277 1.00 15.00 C ATOM 353 OD1 ASN A 30 -7.463 0.897 6.225 1.00 15.00 O ATOM 354 ND2 ASN A 30 -5.851 -0.418 5.397 1.00 15.00 N ATOM 0 H ASN A 30 -5.244 1.432 3.806 1.00 15.00 H new ATOM 0 HA ASN A 30 -7.541 1.307 2.025 1.00 15.00 H new ATOM 0 HB2 ASN A 30 -8.689 0.335 4.028 1.00 15.00 H new ATOM 0 HB3 ASN A 30 -7.355 -0.600 3.382 1.00 15.00 H new ATOM 0 HD21 ASN A 30 -5.386 -0.491 6.302 1.00 15.00 H new ATOM 0 HD22 ASN A 30 -5.464 -0.898 4.585 1.00 15.00 H new ATOM 361 N HIS A 31 -8.627 3.415 2.683 1.00 15.00 N ATOM 362 CA HIS A 31 -9.340 4.633 3.045 1.00 15.00 C ATOM 363 C HIS A 31 -10.565 4.302 3.897 1.00 15.00 C ATOM 364 O HIS A 31 -11.286 5.189 4.343 1.00 15.00 O ATOM 365 CB HIS A 31 -9.746 5.423 1.790 1.00 15.00 C ATOM 366 CG HIS A 31 -10.631 4.673 0.837 1.00 15.00 C ATOM 367 ND1 HIS A 31 -10.256 4.360 -0.451 1.00 15.00 N ATOM 368 CD2 HIS A 31 -11.885 4.187 0.985 1.00 15.00 C ATOM 369 CE1 HIS A 31 -11.239 3.717 -1.050 1.00 15.00 C ATOM 370 NE2 HIS A 31 -12.240 3.598 -0.200 1.00 15.00 N ATOM 0 H HIS A 31 -8.798 3.094 1.730 1.00 15.00 H new ATOM 0 HA HIS A 31 -8.670 5.259 3.635 1.00 15.00 H new ATOM 0 HB2 HIS A 31 -10.258 6.334 2.100 1.00 15.00 H new ATOM 0 HB3 HIS A 31 -8.843 5.729 1.262 1.00 15.00 H new ATOM 0 HD2 HIS A 31 -12.494 4.252 1.874 1.00 15.00 H new ATOM 0 HE1 HIS A 31 -11.226 3.350 -2.066 1.00 15.00 H new ATOM 0 HE2 HIS A 31 -13.132 3.142 -0.393 1.00 15.00 H new ATOM 379 N ILE A 32 -10.788 3.009 4.102 1.00 15.00 N ATOM 380 CA ILE A 32 -11.894 2.538 4.919 1.00 15.00 C ATOM 381 C ILE A 32 -11.549 2.657 6.409 1.00 15.00 C ATOM 382 O ILE A 32 -12.203 3.392 7.147 1.00 15.00 O ATOM 383 CB ILE A 32 -12.285 1.079 4.542 1.00 15.00 C ATOM 384 CG1 ILE A 32 -13.169 0.437 5.613 1.00 15.00 C ATOM 385 CG2 ILE A 32 -11.049 0.225 4.292 1.00 15.00 C ATOM 386 CD1 ILE A 32 -14.507 1.124 5.806 1.00 15.00 C ATOM 0 H ILE A 32 -10.211 2.265 3.709 1.00 15.00 H new ATOM 0 HA ILE A 32 -12.760 3.169 4.722 1.00 15.00 H new ATOM 0 HB ILE A 32 -12.861 1.130 3.618 1.00 15.00 H new ATOM 0 HG12 ILE A 32 -13.343 -0.606 5.348 1.00 15.00 H new ATOM 0 HG13 ILE A 32 -12.632 0.439 6.561 1.00 15.00 H new ATOM 0 HG21 ILE A 32 -11.354 -0.788 4.031 1.00 15.00 H new ATOM 0 HG22 ILE A 32 -10.471 0.653 3.473 1.00 15.00 H new ATOM 0 HG23 ILE A 32 -10.437 0.199 5.193 1.00 15.00 H new ATOM 0 HD11 ILE A 32 -15.072 0.608 6.582 1.00 15.00 H new ATOM 0 HD12 ILE A 32 -14.345 2.160 6.104 1.00 15.00 H new ATOM 0 HD13 ILE A 32 -15.067 1.099 4.871 1.00 15.00 H new ATOM 398 N THR A 33 -10.510 1.952 6.841 1.00 15.00 N ATOM 399 CA THR A 33 -10.068 2.007 8.227 1.00 15.00 C ATOM 400 C THR A 33 -9.029 3.115 8.408 1.00 15.00 C ATOM 401 O THR A 33 -8.660 3.468 9.529 1.00 15.00 O ATOM 402 CB THR A 33 -9.469 0.648 8.652 1.00 15.00 C ATOM 403 OG1 THR A 33 -10.271 -0.410 8.111 1.00 15.00 O ATOM 404 CG2 THR A 33 -9.416 0.519 10.170 1.00 15.00 C ATOM 0 H THR A 33 -9.957 1.334 6.248 1.00 15.00 H new ATOM 0 HA THR A 33 -10.930 2.225 8.858 1.00 15.00 H new ATOM 0 HB THR A 33 -8.451 0.584 8.269 1.00 15.00 H new ATOM 0 HG1 THR A 33 -9.894 -1.275 8.376 1.00 15.00 H new ATOM 0 HG21 THR A 33 -8.990 -0.448 10.438 1.00 15.00 H new ATOM 0 HG22 THR A 33 -8.796 1.316 10.581 1.00 15.00 H new ATOM 0 HG23 THR A 33 -10.424 0.597 10.577 1.00 15.00 H new ATOM 412 N ASN A 34 -8.580 3.660 7.278 1.00 15.00 N ATOM 413 CA ASN A 34 -7.532 4.677 7.240 1.00 15.00 C ATOM 414 C ASN A 34 -6.222 4.132 7.788 1.00 15.00 C ATOM 415 O ASN A 34 -5.831 4.415 8.921 1.00 15.00 O ATOM 416 CB ASN A 34 -7.936 5.965 7.966 1.00 15.00 C ATOM 417 CG ASN A 34 -8.821 6.855 7.113 1.00 15.00 C ATOM 418 OD1 ASN A 34 -8.329 7.688 6.350 1.00 15.00 O ATOM 419 ND2 ASN A 34 -10.130 6.695 7.238 1.00 15.00 N ATOM 0 H ASN A 34 -8.937 3.406 6.357 1.00 15.00 H new ATOM 0 HA ASN A 34 -7.386 4.938 6.192 1.00 15.00 H new ATOM 0 HB2 ASN A 34 -8.461 5.711 8.887 1.00 15.00 H new ATOM 0 HB3 ASN A 34 -7.039 6.515 8.251 1.00 15.00 H new ATOM 0 HD21 ASN A 34 -10.769 7.273 6.692 1.00 15.00 H new ATOM 0 HD22 ASN A 34 -10.499 5.994 7.881 1.00 15.00 H new ATOM 426 N ALA A 35 -5.583 3.291 6.992 1.00 15.00 N ATOM 427 CA ALA A 35 -4.305 2.708 7.355 1.00 15.00 C ATOM 428 C ALA A 35 -3.478 2.425 6.110 1.00 15.00 C ATOM 429 O ALA A 35 -3.953 1.791 5.167 1.00 15.00 O ATOM 430 CB ALA A 35 -4.512 1.430 8.156 1.00 15.00 C ATOM 0 H ALA A 35 -5.934 2.995 6.081 1.00 15.00 H new ATOM 0 HA ALA A 35 -3.763 3.422 7.976 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -3.544 1.005 8.420 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -5.069 1.657 9.065 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -5.072 0.712 7.557 1.00 15.00 H new ATOM 436 N SER A 36 -2.251 2.909 6.099 1.00 15.00 N ATOM 437 CA SER A 36 -1.334 2.629 5.011 1.00 15.00 C ATOM 438 C SER A 36 -0.499 1.405 5.354 1.00 15.00 C ATOM 439 O SER A 36 0.222 1.408 6.351 1.00 15.00 O ATOM 440 CB SER A 36 -0.425 3.835 4.769 1.00 15.00 C ATOM 441 OG SER A 36 -1.187 5.019 4.609 1.00 15.00 O ATOM 0 H SER A 36 -1.865 3.501 6.835 1.00 15.00 H new ATOM 0 HA SER A 36 -1.902 2.432 4.102 1.00 15.00 H new ATOM 0 HB2 SER A 36 0.263 3.951 5.607 1.00 15.00 H new ATOM 0 HB3 SER A 36 0.182 3.665 3.880 1.00 15.00 H new ATOM 0 HG SER A 36 -0.585 5.777 4.457 1.00 15.00 H new ATOM 447 N GLN A 37 -0.607 0.352 4.557 1.00 15.00 N ATOM 448 CA GLN A 37 0.163 -0.848 4.827 1.00 15.00 C ATOM 449 C GLN A 37 1.509 -0.782 4.119 1.00 15.00 C ATOM 450 O GLN A 37 1.647 -0.160 3.084 1.00 15.00 O ATOM 451 CB GLN A 37 -0.597 -2.129 4.438 1.00 15.00 C ATOM 452 CG GLN A 37 -0.802 -2.333 2.950 1.00 15.00 C ATOM 453 CD GLN A 37 -1.134 -3.775 2.609 1.00 15.00 C ATOM 454 OE1 GLN A 37 -0.836 -4.253 1.520 1.00 15.00 O ATOM 455 NE2 GLN A 37 -1.747 -4.483 3.547 1.00 15.00 N ATOM 0 H GLN A 37 -1.208 0.305 3.734 1.00 15.00 H new ATOM 0 HA GLN A 37 0.330 -0.893 5.903 1.00 15.00 H new ATOM 0 HB2 GLN A 37 -0.056 -2.988 4.835 1.00 15.00 H new ATOM 0 HB3 GLN A 37 -1.573 -2.115 4.924 1.00 15.00 H new ATOM 0 HG2 GLN A 37 -1.607 -1.685 2.604 1.00 15.00 H new ATOM 0 HG3 GLN A 37 0.100 -2.034 2.416 1.00 15.00 H new ATOM 0 HE21 GLN A 37 -1.979 -4.051 4.442 1.00 15.00 H new ATOM 0 HE22 GLN A 37 -1.986 -5.459 3.374 1.00 15.00 H new ATOM 464 N TRP A 38 2.472 -1.423 4.734 1.00 15.00 N ATOM 465 CA TRP A 38 3.852 -1.546 4.266 1.00 15.00 C ATOM 466 C TRP A 38 4.075 -2.620 3.194 1.00 15.00 C ATOM 467 O TRP A 38 5.151 -2.748 2.653 1.00 15.00 O ATOM 468 CB TRP A 38 4.791 -1.738 5.443 1.00 15.00 C ATOM 469 CG TRP A 38 5.337 -0.457 5.997 1.00 15.00 C ATOM 470 CD1 TRP A 38 5.139 0.140 7.209 1.00 15.00 C ATOM 471 CD2 TRP A 38 6.214 0.386 5.294 1.00 15.00 C ATOM 472 NE1 TRP A 38 5.952 1.244 7.321 1.00 15.00 N ATOM 473 CE2 TRP A 38 6.605 1.411 6.133 1.00 15.00 C ATOM 474 CE3 TRP A 38 6.731 0.344 4.026 1.00 15.00 C ATOM 475 CZ2 TRP A 38 7.505 2.360 5.703 1.00 15.00 C ATOM 476 CZ3 TRP A 38 7.577 1.276 3.608 1.00 15.00 C ATOM 477 CH2 TRP A 38 7.965 2.254 4.418 1.00 15.00 C ATOM 0 H TRP A 38 2.318 -1.902 5.621 1.00 15.00 H new ATOM 0 HA TRP A 38 4.079 -0.606 3.764 1.00 15.00 H new ATOM 0 HB2 TRP A 38 4.262 -2.269 6.235 1.00 15.00 H new ATOM 0 HB3 TRP A 38 5.622 -2.372 5.133 1.00 15.00 H new ATOM 0 HD1 TRP A 38 4.448 -0.203 7.965 1.00 15.00 H new ATOM 0 HE1 TRP A 38 6.050 1.835 8.147 1.00 15.00 H new ATOM 0 HE3 TRP A 38 6.447 -0.457 3.359 1.00 15.00 H new ATOM 0 HZ2 TRP A 38 7.835 3.156 6.354 1.00 15.00 H new ATOM 0 HZ3 TRP A 38 7.955 1.239 2.597 1.00 15.00 H new ATOM 0 HH2 TRP A 38 8.666 2.989 4.051 1.00 15.00 H new ATOM 488 N GLU A 39 3.069 -3.398 2.946 1.00 15.00 N ATOM 489 CA GLU A 39 3.174 -4.762 2.429 1.00 15.00 C ATOM 490 C GLU A 39 2.449 -4.869 1.096 1.00 15.00 C ATOM 491 O GLU A 39 1.965 -3.877 0.611 1.00 15.00 O ATOM 492 CB GLU A 39 2.699 -5.812 3.435 1.00 15.00 C ATOM 493 CG GLU A 39 1.313 -5.583 3.990 1.00 15.00 C ATOM 494 CD GLU A 39 0.943 -6.636 5.008 1.00 15.00 C ATOM 495 OE1 GLU A 39 0.410 -7.690 4.610 1.00 15.00 O ATOM 496 OE2 GLU A 39 1.207 -6.422 6.208 1.00 15.00 O1- ATOM 0 H GLU A 39 2.104 -3.105 3.098 1.00 15.00 H new ATOM 0 HA GLU A 39 4.229 -4.978 2.263 1.00 15.00 H new ATOM 0 HB2 GLU A 39 2.725 -6.791 2.956 1.00 15.00 H new ATOM 0 HB3 GLU A 39 3.405 -5.844 4.264 1.00 15.00 H new ATOM 0 HG2 GLU A 39 1.263 -4.596 4.451 1.00 15.00 H new ATOM 0 HG3 GLU A 39 0.588 -5.592 3.176 1.00 15.00 H new ATOM 503 N ARG A 40 2.715 -5.896 0.328 1.00 15.00 N ATOM 504 CA ARG A 40 1.754 -6.252 -0.723 1.00 15.00 C ATOM 505 C ARG A 40 0.961 -7.492 -0.318 1.00 15.00 C ATOM 506 O ARG A 40 1.530 -8.529 0.023 1.00 15.00 O ATOM 507 CB ARG A 40 2.463 -6.457 -2.062 1.00 15.00 C ATOM 508 CG ARG A 40 1.542 -6.859 -3.204 1.00 15.00 C ATOM 509 CD ARG A 40 2.289 -6.861 -4.524 1.00 15.00 C ATOM 510 NE ARG A 40 1.622 -7.666 -5.546 1.00 15.00 N ATOM 511 CZ ARG A 40 2.261 -8.569 -6.291 1.00 15.00 C ATOM 512 NH1 ARG A 40 3.553 -8.781 -6.093 1.00 15.00 N1+ ATOM 513 NH2 ARG A 40 1.615 -9.258 -7.224 1.00 15.00 N ATOM 0 H ARG A 40 3.545 -6.486 0.392 1.00 15.00 H new ATOM 0 HA ARG A 40 1.052 -5.427 -0.847 1.00 15.00 H new ATOM 0 HB2 ARG A 40 2.976 -5.534 -2.333 1.00 15.00 H new ATOM 0 HB3 ARG A 40 3.228 -7.224 -1.941 1.00 15.00 H new ATOM 0 HG2 ARG A 40 1.130 -7.850 -3.013 1.00 15.00 H new ATOM 0 HG3 ARG A 40 0.700 -6.169 -3.258 1.00 15.00 H new ATOM 0 HD2 ARG A 40 2.389 -5.836 -4.882 1.00 15.00 H new ATOM 0 HD3 ARG A 40 3.297 -7.244 -4.366 1.00 15.00 H new ATOM 0 HE ARG A 40 0.622 -7.531 -5.696 1.00 15.00 H new ATOM 0 HH11 ARG A 40 4.052 -8.256 -5.375 1.00 15.00 H new ATOM 0 HH12 ARG A 40 4.049 -9.470 -6.658 1.00 15.00 H new ATOM 0 HH21 ARG A 40 0.619 -9.099 -7.377 1.00 15.00 H new ATOM 0 HH22 ARG A 40 2.115 -9.946 -7.788 1.00 15.00 H new ATOM 527 N PRO A 41 -0.380 -7.389 -0.380 1.00 15.00 N ATOM 528 CA PRO A 41 -1.303 -8.435 0.093 1.00 15.00 C ATOM 529 C PRO A 41 -1.253 -9.706 -0.754 1.00 15.00 C ATOM 530 O PRO A 41 -1.833 -10.730 -0.395 1.00 15.00 O ATOM 531 CB PRO A 41 -2.680 -7.765 -0.033 1.00 15.00 C ATOM 532 CG PRO A 41 -2.499 -6.765 -1.117 1.00 15.00 C ATOM 533 CD PRO A 41 -1.113 -6.230 -0.929 1.00 15.00 C ATOM 0 HA PRO A 41 -1.054 -8.766 1.101 1.00 15.00 H new ATOM 0 HB2 PRO A 41 -3.454 -8.490 -0.285 1.00 15.00 H new ATOM 0 HB3 PRO A 41 -2.979 -7.290 0.901 1.00 15.00 H new ATOM 0 HG2 PRO A 41 -2.614 -7.223 -2.099 1.00 15.00 H new ATOM 0 HG3 PRO A 41 -3.241 -5.970 -1.047 1.00 15.00 H new ATOM 0 HD2 PRO A 41 -0.681 -5.889 -1.870 1.00 15.00 H new ATOM 0 HD3 PRO A 41 -1.097 -5.382 -0.245 1.00 15.00 H new ATOM 541 N SER A 42 -0.570 -9.628 -1.885 1.00 15.00 N ATOM 542 CA SER A 42 -0.460 -10.755 -2.795 1.00 15.00 C ATOM 543 C SER A 42 0.965 -11.305 -2.789 1.00 15.00 C ATOM 544 O SER A 42 1.310 -12.175 -3.588 1.00 15.00 O ATOM 545 CB SER A 42 -0.848 -10.311 -4.207 1.00 15.00 C ATOM 546 OG SER A 42 -2.075 -9.593 -4.196 1.00 15.00 O ATOM 0 H SER A 42 -0.080 -8.789 -2.196 1.00 15.00 H new ATOM 0 HA SER A 42 -1.136 -11.545 -2.468 1.00 15.00 H new ATOM 0 HB2 SER A 42 -0.060 -9.685 -4.625 1.00 15.00 H new ATOM 0 HB3 SER A 42 -0.939 -11.183 -4.854 1.00 15.00 H new ATOM 0 HG SER A 42 -2.301 -9.318 -5.109 1.00 15.00 H new ATOM 552 N GLY A 43 1.776 -10.805 -1.862 1.00 15.00 N ATOM 553 CA GLY A 43 3.171 -11.189 -1.806 1.00 15.00 C ATOM 554 C GLY A 43 4.073 -10.040 -2.199 1.00 15.00 C ATOM 555 O GLY A 43 3.684 -9.194 -3.001 1.00 15.00 O ATOM 0 H GLY A 43 1.488 -10.138 -1.146 1.00 15.00 H new ATOM 0 HA2 GLY A 43 3.419 -11.521 -0.798 1.00 15.00 H new ATOM 0 HA3 GLY A 43 3.345 -12.035 -2.471 1.00 15.00 H new ATOM 559 N ASN A 44 5.277 -10.005 -1.649 1.00 15.00 N ATOM 560 CA ASN A 44 6.202 -8.904 -1.915 1.00 15.00 C ATOM 561 C ASN A 44 6.875 -9.087 -3.277 1.00 15.00 C ATOM 562 O ASN A 44 7.706 -8.279 -3.690 1.00 15.00 O ATOM 563 CB ASN A 44 7.258 -8.816 -0.808 1.00 15.00 C ATOM 564 CG ASN A 44 7.731 -7.391 -0.558 1.00 15.00 C ATOM 565 OD1 ASN A 44 7.139 -6.666 0.242 1.00 15.00 O ATOM 566 ND2 ASN A 44 8.804 -6.981 -1.220 1.00 15.00 N ATOM 0 H ASN A 44 5.639 -10.720 -1.018 1.00 15.00 H new ATOM 0 HA ASN A 44 5.635 -7.973 -1.931 1.00 15.00 H new ATOM 0 HB2 ASN A 44 6.846 -9.225 0.115 1.00 15.00 H new ATOM 0 HB3 ASN A 44 8.113 -9.436 -1.077 1.00 15.00 H new ATOM 0 HD21 ASN A 44 9.164 -6.038 -1.074 1.00 15.00 H new ATOM 0 HD22 ASN A 44 9.270 -7.609 -1.875 1.00 15.00 H new ATOM 573 N SER A 45 6.507 -10.157 -3.970 1.00 15.00 N ATOM 574 CA SER A 45 7.040 -10.449 -5.293 1.00 15.00 C ATOM 575 C SER A 45 5.968 -11.121 -6.151 1.00 15.00 C ATOM 576 O SER A 45 5.377 -10.436 -7.017 1.00 15.00 O ATOM 577 CB SER A 45 8.275 -11.345 -5.178 1.00 15.00 C ATOM 578 OG SER A 45 9.269 -10.734 -4.370 1.00 15.00 O ATOM 579 OXT SER A 45 5.688 -12.315 -5.930 1.00 15.00 O ATOM 0 H SER A 45 5.833 -10.844 -3.632 1.00 15.00 H new ATOM 0 HA SER A 45 7.335 -9.515 -5.772 1.00 15.00 H new ATOM 0 HB2 SER A 45 7.993 -12.307 -4.750 1.00 15.00 H new ATOM 0 HB3 SER A 45 8.679 -11.544 -6.171 1.00 15.00 H new ATOM 0 HG SER A 45 10.049 -11.324 -4.308 1.00 15.00 H new TER 585 SER A 45 ATOM 586 N ILE B 176 -2.674 12.597 -0.715 1.00 15.00 N ATOM 587 CA ILE B 176 -2.887 12.282 0.716 1.00 15.00 C ATOM 588 C ILE B 176 -2.012 11.091 1.140 1.00 15.00 C ATOM 589 O ILE B 176 -1.108 11.261 1.957 1.00 15.00 O ATOM 590 CB ILE B 176 -4.380 12.023 1.036 1.00 15.00 C ATOM 591 CG1 ILE B 176 -5.232 13.205 0.561 1.00 15.00 C ATOM 592 CG2 ILE B 176 -4.576 11.789 2.530 1.00 15.00 C ATOM 593 CD1 ILE B 176 -6.722 12.991 0.731 1.00 15.00 C ATOM 0 HA ILE B 176 -2.586 13.155 1.296 1.00 15.00 H new ATOM 0 HB ILE B 176 -4.700 11.125 0.506 1.00 15.00 H new ATOM 0 HG12 ILE B 176 -4.937 14.098 1.112 1.00 15.00 H new ATOM 0 HG13 ILE B 176 -5.019 13.395 -0.491 1.00 15.00 H new ATOM 0 HG21 ILE B 176 -5.631 11.609 2.735 1.00 15.00 H new ATOM 0 HG22 ILE B 176 -3.993 10.923 2.842 1.00 15.00 H new ATOM 0 HG23 ILE B 176 -4.244 12.668 3.083 1.00 15.00 H new ATOM 0 HD11 ILE B 176 -7.259 13.869 0.373 1.00 15.00 H new ATOM 0 HD12 ILE B 176 -7.032 12.118 0.157 1.00 15.00 H new ATOM 0 HD13 ILE B 176 -6.949 12.832 1.785 1.00 15.00 H new ATOM 607 N PRO B 177 -2.245 9.868 0.606 1.00 15.00 N ATOM 608 CA PRO B 177 -1.340 8.738 0.833 1.00 15.00 C ATOM 609 C PRO B 177 -0.239 8.655 -0.218 1.00 15.00 C ATOM 610 O PRO B 177 -0.555 8.599 -1.401 1.00 15.00 O ATOM 611 CB PRO B 177 -2.253 7.504 0.659 1.00 15.00 C ATOM 612 CG PRO B 177 -3.614 8.024 0.307 1.00 15.00 C ATOM 613 CD PRO B 177 -3.435 9.435 -0.150 1.00 15.00 C ATOM 0 HA PRO B 177 -0.848 8.821 1.802 1.00 15.00 H new ATOM 0 HB2 PRO B 177 -1.874 6.849 -0.125 1.00 15.00 H new ATOM 0 HB3 PRO B 177 -2.288 6.916 1.576 1.00 15.00 H new ATOM 0 HG2 PRO B 177 -4.068 7.419 -0.478 1.00 15.00 H new ATOM 0 HG3 PRO B 177 -4.279 7.979 1.169 1.00 15.00 H new ATOM 0 HD2 PRO B 177 -3.276 9.496 -1.227 1.00 15.00 H new ATOM 0 HD3 PRO B 177 -4.306 10.049 0.078 1.00 15.00 H new ATOM 621 N GLU B 178 1.036 8.813 0.181 1.00 15.00 N ATOM 622 CA GLU B 178 2.150 8.220 -0.576 1.00 15.00 C ATOM 623 C GLU B 178 3.355 7.896 0.334 1.00 15.00 C ATOM 624 O GLU B 178 3.587 8.609 1.308 1.00 15.00 O ATOM 625 CB GLU B 178 2.557 9.097 -1.772 1.00 15.00 C ATOM 626 CG GLU B 178 2.768 8.335 -3.057 1.00 15.00 C ATOM 627 CD GLU B 178 3.223 9.223 -4.199 1.00 15.00 C ATOM 628 OE1 GLU B 178 2.525 10.215 -4.503 1.00 15.00 O ATOM 629 OE2 GLU B 178 4.261 8.916 -4.825 1.00 15.00 O1- ATOM 0 H GLU B 178 1.317 9.338 1.010 1.00 15.00 H new ATOM 0 HA GLU B 178 1.793 7.273 -0.980 1.00 15.00 H new ATOM 0 HB2 GLU B 178 1.787 9.852 -1.933 1.00 15.00 H new ATOM 0 HB3 GLU B 178 3.476 9.627 -1.523 1.00 15.00 H new ATOM 0 HG2 GLU B 178 3.510 7.553 -2.893 1.00 15.00 H new ATOM 0 HG3 GLU B 178 1.839 7.839 -3.337 1.00 15.00 H new HETATM 636 N TPO B 179 4.102 6.811 0.024 1.00 15.00 N HETATM 637 CA TPO B 179 5.499 6.665 0.488 1.00 15.00 C HETATM 638 CB TPO B 179 6.504 7.600 -0.230 1.00 15.00 C HETATM 639 CG2 TPO B 179 6.362 9.066 0.165 1.00 15.00 C HETATM 640 OG1 TPO B 179 7.848 7.157 0.034 1.00 15.00 O HETATM 641 P TPO B 179 8.732 6.249 -0.992 1.00 15.00 P HETATM 642 O1P TPO B 179 9.792 7.092 -1.554 1.00 15.00 O HETATM 643 O2P TPO B 179 9.318 5.115 -0.268 1.00 15.00 O HETATM 644 O3P TPO B 179 7.873 5.755 -2.067 1.00 15.00 O HETATM 645 C TPO B 179 5.710 6.591 2.023 1.00 15.00 C HETATM 646 O TPO B 179 6.137 7.561 2.655 1.00 15.00 O HETATM 0 HG23 TPO B 179 5.359 9.414 -0.083 1.00 15.00 H new HETATM 0 HG22 TPO B 179 6.528 9.172 1.237 1.00 15.00 H new HETATM 0 HG21 TPO B 179 7.097 9.662 -0.376 1.00 15.00 H new HETATM 0 HB TPO B 179 6.279 7.541 -1.295 1.00 15.00 H new HETATM 0 HA TPO B 179 5.745 5.655 0.160 1.00 15.00 H new ATOM 653 N PRO B 180 5.334 5.447 2.655 1.00 15.00 N ATOM 654 CA PRO B 180 5.250 5.317 4.126 1.00 15.00 C ATOM 655 C PRO B 180 6.561 5.591 4.909 1.00 15.00 C ATOM 656 O PRO B 180 6.473 6.118 6.017 1.00 15.00 O ATOM 657 CB PRO B 180 4.930 3.830 4.381 1.00 15.00 C ATOM 658 CG PRO B 180 5.113 3.125 3.083 1.00 15.00 C ATOM 659 CD PRO B 180 5.270 4.145 1.990 1.00 15.00 C ATOM 0 HA PRO B 180 4.521 6.052 4.467 1.00 15.00 H new ATOM 0 HB2 PRO B 180 5.591 3.417 5.143 1.00 15.00 H new ATOM 0 HB3 PRO B 180 3.910 3.711 4.746 1.00 15.00 H new ATOM 0 HG2 PRO B 180 5.991 2.480 3.125 1.00 15.00 H new ATOM 0 HG3 PRO B 180 4.256 2.483 2.879 1.00 15.00 H new ATOM 0 HD2 PRO B 180 6.174 3.959 1.410 1.00 15.00 H new ATOM 0 HD3 PRO B 180 4.431 4.103 1.295 1.00 15.00 H new ATOM 667 N PRO B 181 7.784 5.234 4.365 1.00 15.00 N ATOM 668 CA PRO B 181 8.937 4.812 5.184 1.00 15.00 C ATOM 669 C PRO B 181 9.053 5.540 6.536 1.00 15.00 C ATOM 670 O PRO B 181 8.984 6.771 6.583 1.00 15.00 O ATOM 671 CB PRO B 181 10.134 5.143 4.306 1.00 15.00 C ATOM 672 CG PRO B 181 9.643 4.915 2.928 1.00 15.00 C ATOM 673 CD PRO B 181 8.184 5.284 2.935 1.00 15.00 C ATOM 0 HA PRO B 181 8.850 3.761 5.458 1.00 15.00 H new ATOM 0 HB2 PRO B 181 10.460 6.173 4.448 1.00 15.00 H new ATOM 0 HB3 PRO B 181 10.987 4.504 4.537 1.00 15.00 H new ATOM 0 HG2 PRO B 181 10.195 5.524 2.212 1.00 15.00 H new ATOM 0 HG3 PRO B 181 9.780 3.875 2.633 1.00 15.00 H new ATOM 0 HD2 PRO B 181 8.026 6.277 2.515 1.00 15.00 H new ATOM 0 HD3 PRO B 181 7.597 4.587 2.336 1.00 15.00 H new ATOM 681 N PRO B 182 9.293 4.807 7.641 1.00 15.00 N ATOM 682 CA PRO B 182 9.225 5.370 8.996 1.00 15.00 C ATOM 683 C PRO B 182 10.230 6.493 9.212 1.00 15.00 C ATOM 684 O PRO B 182 11.434 6.307 9.025 1.00 15.00 O ATOM 685 CB PRO B 182 9.555 4.182 9.910 1.00 15.00 C ATOM 686 CG PRO B 182 9.372 2.972 9.061 1.00 15.00 C ATOM 687 CD PRO B 182 9.710 3.397 7.664 1.00 15.00 C ATOM 0 HA PRO B 182 8.249 5.814 9.192 1.00 15.00 H new ATOM 0 HB2 PRO B 182 10.576 4.247 10.287 1.00 15.00 H new ATOM 0 HB3 PRO B 182 8.895 4.158 10.777 1.00 15.00 H new ATOM 0 HG2 PRO B 182 10.022 2.161 9.391 1.00 15.00 H new ATOM 0 HG3 PRO B 182 8.348 2.604 9.121 1.00 15.00 H new ATOM 0 HD2 PRO B 182 10.774 3.287 7.454 1.00 15.00 H new ATOM 0 HD3 PRO B 182 9.175 2.805 6.921 1.00 15.00 H new ATOM 695 N GLY B 183 9.729 7.659 9.585 1.00 15.00 N ATOM 696 CA GLY B 183 10.590 8.787 9.844 1.00 15.00 C ATOM 697 C GLY B 183 9.906 9.821 10.706 1.00 15.00 C ATOM 698 O GLY B 183 8.673 9.965 10.589 1.00 15.00 O ATOM 699 OXT GLY B 183 10.589 10.473 11.522 1.00 15.00 O ATOM 0 H GLY B 183 8.734 7.843 9.713 1.00 15.00 H new ATOM 0 HA2 GLY B 183 11.500 8.445 10.337 1.00 15.00 H new ATOM 0 HA3 GLY B 183 10.890 9.241 8.900 1.00 15.00 H new TER 703 GLY B 183