USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 271 hydrogens (0 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 Set 1.1: A 21 ASN : amide:sc= 2.22 K(o=3,f=-6.1!) USER MOD Set 1.2: A 24 THR OG1 : rot -56:sc= 0.736 USER MOD Set 2.1: A 14 ASN : amide:sc= 1.63 K(o=2.8,f=-10!) USER MOD Set 2.2: A 16 THR OG1 : rot 100:sc= 1.2 USER MOD Set 3.1: A 1 LYS NZ :NH3+ 171:sc= 2.49 (180deg=1.14) USER MOD Set 3.2: A 22 HIS : no HE2:sc= 0.12 K(o=2.6,f=-7.7!) USER MOD Single : A 1 LYS N :NH3+ -127:sc= 0.103 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 166:sc= -0.519! (180deg=-0.66) USER MOD Single : A 10 MET CE :methyl 172:sc= 0 (180deg=-0.0634) USER MOD Single : A 13 SER OG : rot 82:sc= 0.813 USER MOD Single : A 18 TYR OH : rot 180:sc= 0.669 USER MOD Single : A 19 TYR OH : rot 97:sc= 0.983 USER MOD Single : A 25 ASN : amide:sc= 0.298 X(o=0.3,f=-0.18) USER MOD Single : A 27 SER OG : rot 60:sc= 0.853 USER MOD Single : A 28 GLN : amide:sc= 0.506 K(o=0.51,f=-4.5!) USER MOD Single : A 33 SER OG : rot -18:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.342 -9.955 0.774 1.00 0.00 N ATOM 2 CA LYS A 1 -10.389 -8.849 1.025 1.00 0.00 C ATOM 3 C LYS A 1 -10.565 -7.783 -0.065 1.00 0.00 C ATOM 4 O LYS A 1 -11.655 -7.708 -0.622 1.00 0.00 O ATOM 5 CB LYS A 1 -8.940 -9.371 1.197 1.00 0.00 C ATOM 6 CG LYS A 1 -8.339 -10.092 -0.030 1.00 0.00 C ATOM 7 CD LYS A 1 -6.821 -10.282 0.124 1.00 0.00 C ATOM 8 CE LYS A 1 -6.208 -10.952 -1.117 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.731 -10.823 -1.118 1.00 0.00 N ATOM 0 H1 LYS A 1 -11.900 -10.134 1.633 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.980 -9.694 -0.005 1.00 0.00 H new ATOM 0 H3 LYS A 1 -10.816 -10.815 0.517 1.00 0.00 H new ATOM 0 HA LYS A 1 -10.608 -8.367 1.978 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.297 -8.528 1.451 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.918 -10.056 2.045 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.819 -11.063 -0.155 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.546 -9.515 -0.931 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.347 -9.314 0.288 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.617 -10.890 1.005 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.484 -12.006 -1.139 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.617 -10.497 -2.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.332 -11.410 -1.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.469 -9.829 -1.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.354 -11.140 -0.202 1.00 0.00 H new ATOM 25 N LEU A 2 -9.533 -6.979 -0.345 1.00 0.00 N ATOM 26 CA LEU A 2 -9.444 -6.056 -1.483 1.00 0.00 C ATOM 27 C LEU A 2 -9.541 -6.841 -2.829 1.00 0.00 C ATOM 28 O LEU A 2 -9.579 -8.076 -2.784 1.00 0.00 O ATOM 29 CB LEU A 2 -8.117 -5.284 -1.324 1.00 0.00 C ATOM 30 CG LEU A 2 -8.013 -4.386 -0.068 1.00 0.00 C ATOM 31 CD1 LEU A 2 -7.488 -5.119 1.176 1.00 0.00 C ATOM 32 CD2 LEU A 2 -7.047 -3.240 -0.372 1.00 0.00 C ATOM 0 H LEU A 2 -8.699 -6.953 0.242 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.272 -5.347 -1.501 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.299 -6.004 -1.303 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.971 -4.662 -2.207 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.023 -4.043 0.156 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -7.443 -4.425 2.015 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.157 -5.943 1.422 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.491 -5.510 0.974 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.961 -2.595 0.503 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.067 -3.647 -0.621 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.424 -2.660 -1.214 1.00 0.00 H new ATOM 44 N PRO A 3 -9.603 -6.200 -4.023 1.00 0.00 N ATOM 45 CA PRO A 3 -9.822 -6.928 -5.281 1.00 0.00 C ATOM 46 C PRO A 3 -8.767 -8.026 -5.551 1.00 0.00 C ATOM 47 O PRO A 3 -7.670 -7.971 -4.981 1.00 0.00 O ATOM 48 CB PRO A 3 -9.865 -5.871 -6.395 1.00 0.00 C ATOM 49 CG PRO A 3 -10.216 -4.582 -5.661 1.00 0.00 C ATOM 50 CD PRO A 3 -9.565 -4.767 -4.295 1.00 0.00 C ATOM 0 HA PRO A 3 -10.760 -7.481 -5.230 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.906 -5.791 -6.908 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.611 -6.117 -7.151 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -9.825 -3.706 -6.178 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -11.294 -4.448 -5.578 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.540 -4.397 -4.298 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -10.102 -4.210 -3.528 1.00 0.00 H new ATOM 58 N PRO A 4 -9.064 -9.012 -6.427 1.00 0.00 N ATOM 59 CA PRO A 4 -8.253 -10.213 -6.613 1.00 0.00 C ATOM 60 C PRO A 4 -6.749 -9.945 -6.732 1.00 0.00 C ATOM 61 O PRO A 4 -6.269 -9.331 -7.685 1.00 0.00 O ATOM 62 CB PRO A 4 -8.808 -10.928 -7.839 1.00 0.00 C ATOM 63 CG PRO A 4 -10.273 -10.499 -7.857 1.00 0.00 C ATOM 64 CD PRO A 4 -10.247 -9.085 -7.277 1.00 0.00 C ATOM 0 HA PRO A 4 -8.327 -10.836 -5.722 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.289 -10.628 -8.750 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.706 -12.010 -7.755 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -10.680 -10.509 -8.868 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -10.892 -11.166 -7.257 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.201 -8.340 -8.071 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.151 -8.884 -6.703 1.00 0.00 H new ATOM 72 N GLY A 5 -6.025 -10.408 -5.714 1.00 0.00 N ATOM 73 CA GLY A 5 -4.576 -10.307 -5.574 1.00 0.00 C ATOM 74 C GLY A 5 -4.066 -9.197 -4.648 1.00 0.00 C ATOM 75 O GLY A 5 -2.923 -9.290 -4.215 1.00 0.00 O ATOM 0 H GLY A 5 -6.457 -10.888 -4.925 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.199 -11.261 -5.206 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.145 -10.154 -6.563 1.00 0.00 H new ATOM 79 N TRP A 6 -4.834 -8.158 -4.304 1.00 0.00 N ATOM 80 CA TRP A 6 -4.263 -7.050 -3.518 1.00 0.00 C ATOM 81 C TRP A 6 -3.924 -7.431 -2.068 1.00 0.00 C ATOM 82 O TRP A 6 -4.712 -8.082 -1.381 1.00 0.00 O ATOM 83 CB TRP A 6 -5.174 -5.829 -3.559 1.00 0.00 C ATOM 84 CG TRP A 6 -5.227 -5.148 -4.884 1.00 0.00 C ATOM 85 CD1 TRP A 6 -6.283 -5.162 -5.717 1.00 0.00 C ATOM 86 CD2 TRP A 6 -4.233 -4.290 -5.511 1.00 0.00 C ATOM 87 NE1 TRP A 6 -6.048 -4.330 -6.787 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.786 -3.769 -6.719 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.958 -3.827 -5.127 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -4.091 -2.857 -7.526 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -2.263 -2.895 -5.916 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.816 -2.421 -7.119 1.00 0.00 C ATOM 0 H TRP A 6 -5.820 -8.057 -4.545 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.314 -6.803 -3.994 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.183 -6.133 -3.279 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.837 -5.113 -2.809 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.182 -5.741 -5.568 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.718 -4.150 -7.534 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.510 -4.193 -4.215 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.527 -2.495 -8.445 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.295 -2.539 -5.596 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.263 -1.723 -7.730 1.00 0.00 H new ATOM 103 N GLU A 7 -2.753 -6.999 -1.593 1.00 0.00 N ATOM 104 CA GLU A 7 -2.332 -7.069 -0.191 1.00 0.00 C ATOM 105 C GLU A 7 -1.429 -5.870 0.154 1.00 0.00 C ATOM 106 O GLU A 7 -0.720 -5.345 -0.708 1.00 0.00 O ATOM 107 CB GLU A 7 -1.600 -8.409 0.056 1.00 0.00 C ATOM 108 CG GLU A 7 -1.991 -9.118 1.362 1.00 0.00 C ATOM 109 CD GLU A 7 -1.463 -8.412 2.614 1.00 0.00 C ATOM 110 OE1 GLU A 7 -2.127 -7.463 3.095 1.00 0.00 O ATOM 111 OE2 GLU A 7 -0.367 -8.778 3.107 1.00 0.00 O ATOM 0 H GLU A 7 -2.047 -6.576 -2.195 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.207 -7.024 0.458 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.802 -9.078 -0.780 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.526 -8.225 0.065 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.077 -9.184 1.421 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.611 -10.139 1.341 1.00 0.00 H new ATOM 118 N LYS A 8 -1.442 -5.460 1.426 1.00 0.00 N ATOM 119 CA LYS A 8 -0.525 -4.491 2.030 1.00 0.00 C ATOM 120 C LYS A 8 0.895 -5.069 2.022 1.00 0.00 C ATOM 121 O LYS A 8 1.092 -6.260 2.267 1.00 0.00 O ATOM 122 CB LYS A 8 -1.064 -4.139 3.439 1.00 0.00 C ATOM 123 CG LYS A 8 -0.069 -3.628 4.500 1.00 0.00 C ATOM 124 CD LYS A 8 0.144 -4.585 5.692 1.00 0.00 C ATOM 125 CE LYS A 8 0.681 -5.980 5.329 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.392 -6.971 5.067 1.00 0.00 N ATOM 0 H LYS A 8 -2.127 -5.813 2.095 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.470 -3.560 1.466 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.838 -3.381 3.318 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.549 -5.029 3.840 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.893 -3.446 4.020 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.422 -2.669 4.879 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.837 -4.118 6.392 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.805 -4.704 6.215 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.315 -5.899 4.446 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.310 -6.342 6.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.015 -7.809 4.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.832 -7.252 5.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.111 -6.548 4.447 1.00 0.00 H new ATOM 140 N ARG A 9 1.899 -4.223 1.787 1.00 0.00 N ATOM 141 CA ARG A 9 3.331 -4.562 1.766 1.00 0.00 C ATOM 142 C ARG A 9 4.162 -3.419 2.363 1.00 0.00 C ATOM 143 O ARG A 9 3.658 -2.317 2.574 1.00 0.00 O ATOM 144 CB ARG A 9 3.771 -4.832 0.314 1.00 0.00 C ATOM 145 CG ARG A 9 3.253 -6.124 -0.337 1.00 0.00 C ATOM 146 CD ARG A 9 3.798 -7.427 0.268 1.00 0.00 C ATOM 147 NE ARG A 9 2.866 -8.061 1.220 1.00 0.00 N ATOM 148 CZ ARG A 9 2.916 -9.312 1.661 1.00 0.00 C ATOM 149 NH1 ARG A 9 3.906 -10.112 1.339 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.979 -9.802 2.433 1.00 0.00 N ATOM 0 H ARG A 9 1.733 -3.235 1.597 1.00 0.00 H new ATOM 0 HA ARG A 9 3.494 -5.456 2.368 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.451 -3.990 -0.300 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.860 -4.851 0.287 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.165 -6.137 -0.266 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.503 -6.103 -1.398 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.019 -8.129 -0.536 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.740 -7.218 0.776 1.00 0.00 H new ATOM 0 HE ARG A 9 2.107 -7.480 1.575 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.658 -9.776 0.738 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.923 -11.070 1.690 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.188 -9.219 2.708 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.040 -10.767 2.759 1.00 0.00 H new ATOM 164 N MET A 10 5.455 -3.670 2.583 1.00 0.00 N ATOM 165 CA MET A 10 6.435 -2.666 3.001 1.00 0.00 C ATOM 166 C MET A 10 7.518 -2.537 1.926 1.00 0.00 C ATOM 167 O MET A 10 8.066 -3.533 1.448 1.00 0.00 O ATOM 168 CB MET A 10 7.019 -3.049 4.367 1.00 0.00 C ATOM 169 CG MET A 10 7.914 -1.932 4.917 1.00 0.00 C ATOM 170 SD MET A 10 8.832 -2.349 6.423 1.00 0.00 S ATOM 171 CE MET A 10 10.065 -3.501 5.761 1.00 0.00 C ATOM 0 H MET A 10 5.859 -4.600 2.472 1.00 0.00 H new ATOM 0 HA MET A 10 5.957 -1.693 3.112 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.209 -3.250 5.069 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.596 -3.969 4.274 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.627 -1.646 4.144 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.294 -1.058 5.119 1.00 0.00 H new ATOM 0 HE1 MET A 10 10.794 -3.738 6.536 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.570 -4.416 5.436 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.573 -3.042 4.913 1.00 0.00 H new ATOM 181 N PHE A 11 7.802 -1.301 1.514 1.00 0.00 N ATOM 182 CA PHE A 11 8.710 -0.978 0.424 1.00 0.00 C ATOM 183 C PHE A 11 10.163 -1.165 0.880 1.00 0.00 C ATOM 184 O PHE A 11 10.842 -0.225 1.306 1.00 0.00 O ATOM 185 CB PHE A 11 8.394 0.434 -0.100 1.00 0.00 C ATOM 186 CG PHE A 11 8.918 0.718 -1.492 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.255 1.111 -1.686 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.062 0.578 -2.604 1.00 0.00 C ATOM 189 CE1 PHE A 11 10.740 1.349 -2.985 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.549 0.811 -3.902 1.00 0.00 C ATOM 191 CZ PHE A 11 9.888 1.197 -4.093 1.00 0.00 C ATOM 0 H PHE A 11 7.391 -0.474 1.947 1.00 0.00 H new ATOM 0 HA PHE A 11 8.570 -1.660 -0.415 1.00 0.00 H new ATOM 0 HB2 PHE A 11 7.313 0.576 -0.096 1.00 0.00 H new ATOM 0 HB3 PHE A 11 8.814 1.166 0.589 1.00 0.00 H new ATOM 0 HD1 PHE A 11 10.910 1.230 -0.836 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.031 0.291 -2.458 1.00 0.00 H new ATOM 0 HE1 PHE A 11 11.767 1.649 -3.131 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.895 0.694 -4.753 1.00 0.00 H new ATOM 0 HZ PHE A 11 10.261 1.377 -5.090 1.00 0.00 H new ATOM 201 N ARG A 12 10.642 -2.413 0.781 1.00 0.00 N ATOM 202 CA ARG A 12 12.042 -2.780 1.022 1.00 0.00 C ATOM 203 C ARG A 12 12.987 -1.800 0.313 1.00 0.00 C ATOM 204 O ARG A 12 12.814 -1.515 -0.876 1.00 0.00 O ATOM 205 CB ARG A 12 12.322 -4.268 0.705 1.00 0.00 C ATOM 206 CG ARG A 12 11.404 -5.003 -0.295 1.00 0.00 C ATOM 207 CD ARG A 12 11.449 -4.479 -1.739 1.00 0.00 C ATOM 208 NE ARG A 12 10.134 -3.980 -2.193 1.00 0.00 N ATOM 209 CZ ARG A 12 9.831 -2.763 -2.628 1.00 0.00 C ATOM 210 NH1 ARG A 12 10.679 -1.765 -2.583 1.00 0.00 N ATOM 211 NH2 ARG A 12 8.636 -2.505 -3.100 1.00 0.00 N ATOM 0 H ARG A 12 10.056 -3.208 0.527 1.00 0.00 H new ATOM 0 HA ARG A 12 12.244 -2.686 2.089 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.343 -4.338 0.329 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.291 -4.817 1.646 1.00 0.00 H new ATOM 0 HG2 ARG A 12 11.674 -6.059 -0.301 1.00 0.00 H new ATOM 0 HG3 ARG A 12 10.377 -4.938 0.065 1.00 0.00 H new ATOM 0 HD2 ARG A 12 12.184 -3.677 -1.810 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.782 -5.277 -2.403 1.00 0.00 H new ATOM 0 HE ARG A 12 9.367 -4.652 -2.169 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.615 -1.907 -2.202 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.404 -0.846 -2.929 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.931 -3.242 -3.135 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.410 -1.567 -3.432 1.00 0.00 H new ATOM 225 N SER A 13 14.019 -1.367 1.043 1.00 0.00 N ATOM 226 CA SER A 13 14.997 -0.284 0.788 1.00 0.00 C ATOM 227 C SER A 13 14.582 1.091 1.348 1.00 0.00 C ATOM 228 O SER A 13 15.445 1.963 1.403 1.00 0.00 O ATOM 229 CB SER A 13 15.360 -0.083 -0.697 1.00 0.00 C ATOM 230 OG SER A 13 15.418 -1.300 -1.405 1.00 0.00 O ATOM 0 H SER A 13 14.220 -1.816 1.936 1.00 0.00 H new ATOM 0 HA SER A 13 15.871 -0.651 1.327 1.00 0.00 H new ATOM 0 HB2 SER A 13 14.623 0.571 -1.163 1.00 0.00 H new ATOM 0 HB3 SER A 13 16.324 0.422 -0.768 1.00 0.00 H new ATOM 0 HG SER A 13 14.513 -1.570 -1.667 1.00 0.00 H new ATOM 236 N ASN A 14 13.331 1.313 1.797 1.00 0.00 N ATOM 237 CA ASN A 14 12.986 2.543 2.540 1.00 0.00 C ATOM 238 C ASN A 14 11.941 2.373 3.666 1.00 0.00 C ATOM 239 O ASN A 14 11.942 3.169 4.601 1.00 0.00 O ATOM 240 CB ASN A 14 12.636 3.692 1.575 1.00 0.00 C ATOM 241 CG ASN A 14 11.319 3.552 0.827 1.00 0.00 C ATOM 242 OD1 ASN A 14 10.295 3.155 1.368 1.00 0.00 O ATOM 243 ND2 ASN A 14 11.289 3.918 -0.437 1.00 0.00 N ATOM 0 H ASN A 14 12.553 0.668 1.662 1.00 0.00 H new ATOM 0 HA ASN A 14 13.893 2.809 3.082 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.613 4.623 2.142 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.439 3.784 0.844 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.415 3.870 -0.961 1.00 0.00 H new ATOM 0 HD22 ASN A 14 12.139 4.249 -0.892 1.00 0.00 H new ATOM 250 N GLY A 15 11.085 1.345 3.616 1.00 0.00 N ATOM 251 CA GLY A 15 10.134 1.004 4.683 1.00 0.00 C ATOM 252 C GLY A 15 8.739 1.623 4.534 1.00 0.00 C ATOM 253 O GLY A 15 7.888 1.398 5.390 1.00 0.00 O ATOM 0 H GLY A 15 11.032 0.714 2.817 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.031 -0.080 4.723 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.555 1.320 5.638 1.00 0.00 H new ATOM 257 N THR A 16 8.478 2.373 3.458 1.00 0.00 N ATOM 258 CA THR A 16 7.161 2.944 3.147 1.00 0.00 C ATOM 259 C THR A 16 6.139 1.821 3.005 1.00 0.00 C ATOM 260 O THR A 16 6.333 0.917 2.196 1.00 0.00 O ATOM 261 CB THR A 16 7.194 3.751 1.834 1.00 0.00 C ATOM 262 OG1 THR A 16 8.266 4.662 1.831 1.00 0.00 O ATOM 263 CG2 THR A 16 5.910 4.548 1.614 1.00 0.00 C ATOM 0 H THR A 16 9.189 2.605 2.765 1.00 0.00 H new ATOM 0 HA THR A 16 6.885 3.613 3.962 1.00 0.00 H new ATOM 0 HB THR A 16 7.308 3.019 1.034 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.007 4.293 1.307 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.980 5.100 0.677 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.061 3.866 1.570 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.771 5.248 2.438 1.00 0.00 H new ATOM 271 N VAL A 17 5.024 1.880 3.731 1.00 0.00 N ATOM 272 CA VAL A 17 3.966 0.874 3.547 1.00 0.00 C ATOM 273 C VAL A 17 3.153 1.239 2.306 1.00 0.00 C ATOM 274 O VAL A 17 2.872 2.402 2.025 1.00 0.00 O ATOM 275 CB VAL A 17 3.074 0.724 4.793 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.753 -0.026 4.551 1.00 0.00 C ATOM 277 CG2 VAL A 17 3.850 -0.065 5.856 1.00 0.00 C ATOM 0 H VAL A 17 4.827 2.591 4.435 1.00 0.00 H new ATOM 0 HA VAL A 17 4.430 -0.102 3.403 1.00 0.00 H new ATOM 0 HB VAL A 17 2.820 1.739 5.100 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.191 -0.083 5.483 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.164 0.506 3.804 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.967 -1.033 4.194 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.232 -0.181 6.746 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.108 -1.048 5.463 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.762 0.473 6.115 1.00 0.00 H new ATOM 287 N TYR A 18 2.839 0.201 1.538 1.00 0.00 N ATOM 288 CA TYR A 18 2.238 0.282 0.211 1.00 0.00 C ATOM 289 C TYR A 18 1.328 -0.926 -0.031 1.00 0.00 C ATOM 290 O TYR A 18 1.134 -1.743 0.868 1.00 0.00 O ATOM 291 CB TYR A 18 3.358 0.439 -0.839 1.00 0.00 C ATOM 292 CG TYR A 18 4.036 -0.802 -1.380 1.00 0.00 C ATOM 293 CD1 TYR A 18 5.049 -1.430 -0.637 1.00 0.00 C ATOM 294 CD2 TYR A 18 3.736 -1.249 -2.680 1.00 0.00 C ATOM 295 CE1 TYR A 18 5.757 -2.514 -1.192 1.00 0.00 C ATOM 296 CE2 TYR A 18 4.423 -2.344 -3.235 1.00 0.00 C ATOM 297 CZ TYR A 18 5.444 -2.975 -2.491 1.00 0.00 C ATOM 298 OH TYR A 18 6.167 -3.992 -3.040 1.00 0.00 O ATOM 0 H TYR A 18 3.003 -0.761 1.836 1.00 0.00 H new ATOM 0 HA TYR A 18 1.596 1.159 0.127 1.00 0.00 H new ATOM 0 HB2 TYR A 18 2.940 0.982 -1.687 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.131 1.073 -0.404 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.285 -1.082 0.358 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.972 -0.748 -3.256 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.540 -2.994 -0.624 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.171 -2.700 -4.223 1.00 0.00 H new ATOM 0 HH TYR A 18 5.824 -4.190 -3.937 1.00 0.00 H new ATOM 308 N TYR A 19 0.756 -1.046 -1.228 1.00 0.00 N ATOM 309 CA TYR A 19 -0.040 -2.206 -1.635 1.00 0.00 C ATOM 310 C TYR A 19 0.431 -2.799 -2.965 1.00 0.00 C ATOM 311 O TYR A 19 0.884 -2.105 -3.877 1.00 0.00 O ATOM 312 CB TYR A 19 -1.532 -1.855 -1.693 1.00 0.00 C ATOM 313 CG TYR A 19 -2.284 -2.038 -0.387 1.00 0.00 C ATOM 314 CD1 TYR A 19 -2.052 -1.180 0.706 1.00 0.00 C ATOM 315 CD2 TYR A 19 -3.225 -3.080 -0.262 1.00 0.00 C ATOM 316 CE1 TYR A 19 -2.816 -1.305 1.880 1.00 0.00 C ATOM 317 CE2 TYR A 19 -3.984 -3.211 0.916 1.00 0.00 C ATOM 318 CZ TYR A 19 -3.822 -2.288 1.966 1.00 0.00 C ATOM 319 OH TYR A 19 -4.627 -2.354 3.059 1.00 0.00 O ATOM 0 H TYR A 19 0.832 -0.332 -1.953 1.00 0.00 H new ATOM 0 HA TYR A 19 0.107 -2.972 -0.874 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.634 -0.818 -2.012 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.006 -2.471 -2.457 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.284 -0.423 0.642 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.364 -3.780 -1.073 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.632 -0.647 2.716 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.692 -4.021 1.014 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.468 -1.885 2.875 1.00 0.00 H new ATOM 329 N PHE A 20 0.267 -4.118 -3.058 1.00 0.00 N ATOM 330 CA PHE A 20 0.762 -4.970 -4.133 1.00 0.00 C ATOM 331 C PHE A 20 -0.299 -5.991 -4.525 1.00 0.00 C ATOM 332 O PHE A 20 -0.849 -6.691 -3.672 1.00 0.00 O ATOM 333 CB PHE A 20 2.023 -5.677 -3.635 1.00 0.00 C ATOM 334 CG PHE A 20 2.693 -6.622 -4.616 1.00 0.00 C ATOM 335 CD1 PHE A 20 3.540 -6.090 -5.602 1.00 0.00 C ATOM 336 CD2 PHE A 20 2.534 -8.021 -4.517 1.00 0.00 C ATOM 337 CE1 PHE A 20 4.233 -6.935 -6.483 1.00 0.00 C ATOM 338 CE2 PHE A 20 3.246 -8.869 -5.387 1.00 0.00 C ATOM 339 CZ PHE A 20 4.090 -8.327 -6.372 1.00 0.00 C ATOM 0 H PHE A 20 -0.241 -4.646 -2.348 1.00 0.00 H new ATOM 0 HA PHE A 20 0.993 -4.371 -5.014 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.748 -4.918 -3.341 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.768 -6.240 -2.737 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.659 -5.020 -5.683 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.869 -8.440 -3.777 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.874 -6.515 -7.244 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.143 -9.940 -5.297 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.628 -8.981 -7.043 1.00 0.00 H new ATOM 349 N ASN A 21 -0.589 -6.077 -5.821 1.00 0.00 N ATOM 350 CA ASN A 21 -1.447 -7.095 -6.389 1.00 0.00 C ATOM 351 C ASN A 21 -0.633 -8.363 -6.684 1.00 0.00 C ATOM 352 O ASN A 21 0.007 -8.479 -7.728 1.00 0.00 O ATOM 353 CB ASN A 21 -2.132 -6.536 -7.635 1.00 0.00 C ATOM 354 CG ASN A 21 -3.174 -7.520 -8.108 1.00 0.00 C ATOM 355 OD1 ASN A 21 -2.842 -8.478 -8.797 1.00 0.00 O ATOM 356 ND2 ASN A 21 -4.415 -7.339 -7.705 1.00 0.00 N ATOM 0 H ASN A 21 -0.223 -5.424 -6.514 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.225 -7.376 -5.679 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.596 -5.576 -7.410 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.398 -6.359 -8.421 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.139 -8.009 -7.966 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.652 -6.529 -7.132 1.00 0.00 H new ATOM 363 N HIS A 22 -0.682 -9.339 -5.779 1.00 0.00 N ATOM 364 CA HIS A 22 0.071 -10.591 -5.847 1.00 0.00 C ATOM 365 C HIS A 22 -0.399 -11.574 -6.943 1.00 0.00 C ATOM 366 O HIS A 22 0.010 -12.735 -6.931 1.00 0.00 O ATOM 367 CB HIS A 22 0.136 -11.208 -4.435 1.00 0.00 C ATOM 368 CG HIS A 22 -1.124 -11.907 -3.967 1.00 0.00 C ATOM 369 ND1 HIS A 22 -1.724 -12.988 -4.568 1.00 0.00 N ATOM 370 CD2 HIS A 22 -1.871 -11.580 -2.869 1.00 0.00 C ATOM 371 CE1 HIS A 22 -2.832 -13.284 -3.861 1.00 0.00 C ATOM 372 NE2 HIS A 22 -2.979 -12.437 -2.824 1.00 0.00 N ATOM 0 H HIS A 22 -1.269 -9.278 -4.947 1.00 0.00 H new ATOM 0 HA HIS A 22 1.083 -10.356 -6.176 1.00 0.00 H new ATOM 0 HB2 HIS A 22 0.958 -11.923 -4.408 1.00 0.00 H new ATOM 0 HB3 HIS A 22 0.377 -10.418 -3.724 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -1.391 -13.477 -5.399 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.646 -10.797 -2.160 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.511 -14.091 -4.094 1.00 0.00 H new ATOM 380 N ILE A 23 -1.288 -11.150 -7.856 1.00 0.00 N ATOM 381 CA ILE A 23 -1.655 -11.897 -9.071 1.00 0.00 C ATOM 382 C ILE A 23 -1.008 -11.262 -10.318 1.00 0.00 C ATOM 383 O ILE A 23 -0.690 -11.970 -11.270 1.00 0.00 O ATOM 384 CB ILE A 23 -3.196 -12.020 -9.173 1.00 0.00 C ATOM 385 CG1 ILE A 23 -3.708 -12.911 -8.012 1.00 0.00 C ATOM 386 CG2 ILE A 23 -3.649 -12.596 -10.530 1.00 0.00 C ATOM 387 CD1 ILE A 23 -5.230 -13.100 -7.964 1.00 0.00 C ATOM 0 H ILE A 23 -1.781 -10.261 -7.769 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.261 -12.912 -9.011 1.00 0.00 H new ATOM 0 HB ILE A 23 -3.623 -11.020 -9.098 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.237 -13.891 -8.091 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.381 -12.475 -7.068 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -4.737 -12.663 -10.552 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -3.309 -11.943 -11.334 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -3.222 -13.590 -10.664 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.491 -13.737 -7.119 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -5.714 -12.130 -7.850 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.568 -13.567 -8.889 1.00 0.00 H new ATOM 399 N THR A 24 -0.793 -9.940 -10.312 1.00 0.00 N ATOM 400 CA THR A 24 -0.369 -9.162 -11.496 1.00 0.00 C ATOM 401 C THR A 24 0.970 -8.432 -11.338 1.00 0.00 C ATOM 402 O THR A 24 1.605 -8.125 -12.346 1.00 0.00 O ATOM 403 CB THR A 24 -1.426 -8.108 -11.856 1.00 0.00 C ATOM 404 OG1 THR A 24 -1.576 -7.222 -10.777 1.00 0.00 O ATOM 405 CG2 THR A 24 -2.813 -8.679 -12.149 1.00 0.00 C ATOM 0 H THR A 24 -0.909 -9.368 -9.476 1.00 0.00 H new ATOM 0 HA THR A 24 -0.250 -9.909 -12.281 1.00 0.00 H new ATOM 0 HB THR A 24 -1.061 -7.628 -12.764 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.802 -7.727 -9.968 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.497 -7.866 -12.394 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.752 -9.368 -12.991 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.181 -9.210 -11.271 1.00 0.00 H new ATOM 413 N ASN A 25 1.401 -8.171 -10.095 1.00 0.00 N ATOM 414 CA ASN A 25 2.521 -7.324 -9.654 1.00 0.00 C ATOM 415 C ASN A 25 2.181 -5.818 -9.620 1.00 0.00 C ATOM 416 O ASN A 25 3.051 -5.009 -9.267 1.00 0.00 O ATOM 417 CB ASN A 25 3.836 -7.597 -10.412 1.00 0.00 C ATOM 418 CG ASN A 25 4.221 -9.066 -10.479 1.00 0.00 C ATOM 419 OD1 ASN A 25 4.886 -9.597 -9.604 1.00 0.00 O ATOM 420 ND2 ASN A 25 3.815 -9.748 -11.531 1.00 0.00 N ATOM 0 H ASN A 25 0.928 -8.589 -9.294 1.00 0.00 H new ATOM 0 HA ASN A 25 2.694 -7.623 -8.620 1.00 0.00 H new ATOM 0 HB2 ASN A 25 3.745 -7.210 -11.427 1.00 0.00 H new ATOM 0 HB3 ASN A 25 4.642 -7.043 -9.931 1.00 0.00 H new ATOM 0 HD21 ASN A 25 4.056 -10.735 -11.623 1.00 0.00 H new ATOM 0 HD22 ASN A 25 3.260 -9.289 -12.253 1.00 0.00 H new ATOM 427 N ALA A 26 0.936 -5.420 -9.953 1.00 0.00 N ATOM 428 CA ALA A 26 0.528 -4.016 -9.867 1.00 0.00 C ATOM 429 C ALA A 26 0.830 -3.485 -8.456 1.00 0.00 C ATOM 430 O ALA A 26 0.548 -4.146 -7.459 1.00 0.00 O ATOM 431 CB ALA A 26 -0.949 -3.870 -10.246 1.00 0.00 C ATOM 0 H ALA A 26 0.205 -6.052 -10.281 1.00 0.00 H new ATOM 0 HA ALA A 26 1.096 -3.415 -10.577 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.240 -2.822 -10.178 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.099 -4.223 -11.266 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.560 -4.461 -9.564 1.00 0.00 H new ATOM 437 N SER A 27 1.414 -2.290 -8.379 1.00 0.00 N ATOM 438 CA SER A 27 1.969 -1.743 -7.140 1.00 0.00 C ATOM 439 C SER A 27 1.566 -0.278 -6.984 1.00 0.00 C ATOM 440 O SER A 27 1.702 0.492 -7.936 1.00 0.00 O ATOM 441 CB SER A 27 3.496 -1.858 -7.211 1.00 0.00 C ATOM 442 OG SER A 27 3.918 -3.211 -7.264 1.00 0.00 O ATOM 0 H SER A 27 1.516 -1.668 -9.181 1.00 0.00 H new ATOM 0 HA SER A 27 1.586 -2.296 -6.283 1.00 0.00 H new ATOM 0 HB2 SER A 27 3.860 -1.328 -8.091 1.00 0.00 H new ATOM 0 HB3 SER A 27 3.938 -1.373 -6.341 1.00 0.00 H new ATOM 0 HG SER A 27 3.538 -3.641 -8.058 1.00 0.00 H new ATOM 448 N GLN A 28 1.078 0.110 -5.802 1.00 0.00 N ATOM 449 CA GLN A 28 0.682 1.493 -5.515 1.00 0.00 C ATOM 450 C GLN A 28 0.877 1.811 -4.025 1.00 0.00 C ATOM 451 O GLN A 28 0.842 0.908 -3.194 1.00 0.00 O ATOM 452 CB GLN A 28 -0.781 1.673 -5.980 1.00 0.00 C ATOM 453 CG GLN A 28 -1.347 3.097 -5.875 1.00 0.00 C ATOM 454 CD GLN A 28 -0.413 4.164 -6.437 1.00 0.00 C ATOM 455 OE1 GLN A 28 0.289 4.838 -5.696 1.00 0.00 O ATOM 456 NE2 GLN A 28 -0.338 4.323 -7.743 1.00 0.00 N ATOM 0 H GLN A 28 0.946 -0.526 -5.016 1.00 0.00 H new ATOM 0 HA GLN A 28 1.310 2.201 -6.056 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -0.855 1.349 -7.018 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.413 1.007 -5.393 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.298 3.142 -6.405 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -1.555 3.321 -4.829 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -0.924 3.760 -8.360 1.00 0.00 H new ATOM 0 HE22 GLN A 28 0.306 5.009 -8.137 1.00 0.00 H new ATOM 465 N PHE A 29 1.087 3.085 -3.676 1.00 0.00 N ATOM 466 CA PHE A 29 1.171 3.528 -2.283 1.00 0.00 C ATOM 467 C PHE A 29 -0.215 3.767 -1.678 1.00 0.00 C ATOM 468 O PHE A 29 -0.466 3.331 -0.556 1.00 0.00 O ATOM 469 CB PHE A 29 2.073 4.761 -2.182 1.00 0.00 C ATOM 470 CG PHE A 29 3.531 4.456 -2.480 1.00 0.00 C ATOM 471 CD1 PHE A 29 4.239 3.571 -1.645 1.00 0.00 C ATOM 472 CD2 PHE A 29 4.179 5.033 -3.590 1.00 0.00 C ATOM 473 CE1 PHE A 29 5.590 3.274 -1.904 1.00 0.00 C ATOM 474 CE2 PHE A 29 5.529 4.734 -3.852 1.00 0.00 C ATOM 475 CZ PHE A 29 6.236 3.857 -3.007 1.00 0.00 C ATOM 0 H PHE A 29 1.204 3.838 -4.354 1.00 0.00 H new ATOM 0 HA PHE A 29 1.622 2.732 -1.691 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.718 5.522 -2.876 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.993 5.182 -1.180 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.742 3.117 -0.800 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.639 5.705 -4.240 1.00 0.00 H new ATOM 0 HE1 PHE A 29 6.129 2.599 -1.256 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.024 5.178 -4.703 1.00 0.00 H new ATOM 0 HZ PHE A 29 7.273 3.633 -3.207 1.00 0.00 H new ATOM 485 N GLU A 30 -1.119 4.423 -2.417 1.00 0.00 N ATOM 486 CA GLU A 30 -2.525 4.499 -2.011 1.00 0.00 C ATOM 487 C GLU A 30 -3.171 3.100 -2.059 1.00 0.00 C ATOM 488 O GLU A 30 -2.868 2.280 -2.931 1.00 0.00 O ATOM 489 CB GLU A 30 -3.274 5.532 -2.874 1.00 0.00 C ATOM 490 CG GLU A 30 -4.793 5.651 -2.634 1.00 0.00 C ATOM 491 CD GLU A 30 -5.194 6.022 -1.195 1.00 0.00 C ATOM 492 OE1 GLU A 30 -4.718 5.345 -0.253 1.00 0.00 O ATOM 493 OE2 GLU A 30 -6.021 6.938 -1.012 1.00 0.00 O ATOM 0 H GLU A 30 -0.903 4.904 -3.290 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.589 4.842 -0.978 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -2.823 6.510 -2.705 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.112 5.283 -3.923 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.196 6.402 -3.313 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.263 4.702 -2.894 1.00 0.00 H new ATOM 500 N ARG A 31 -4.068 2.819 -1.108 1.00 0.00 N ATOM 501 CA ARG A 31 -4.687 1.501 -0.956 1.00 0.00 C ATOM 502 C ARG A 31 -5.924 1.388 -1.864 1.00 0.00 C ATOM 503 O ARG A 31 -6.761 2.289 -1.850 1.00 0.00 O ATOM 504 CB ARG A 31 -5.076 1.207 0.501 1.00 0.00 C ATOM 505 CG ARG A 31 -4.073 1.675 1.579 1.00 0.00 C ATOM 506 CD ARG A 31 -4.344 3.075 2.147 1.00 0.00 C ATOM 507 NE ARG A 31 -5.723 3.171 2.646 1.00 0.00 N ATOM 508 CZ ARG A 31 -6.665 4.067 2.394 1.00 0.00 C ATOM 509 NH1 ARG A 31 -6.487 5.163 1.696 1.00 0.00 N ATOM 510 NH2 ARG A 31 -7.864 3.808 2.848 1.00 0.00 N ATOM 0 H ARG A 31 -4.385 3.503 -0.421 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.946 0.759 -1.253 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -6.039 1.677 0.701 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -5.218 0.132 0.608 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.082 0.958 2.399 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.070 1.659 1.153 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.643 3.288 2.954 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.178 3.826 1.374 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.999 2.429 3.289 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.570 5.374 1.303 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.266 5.804 1.546 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.037 2.948 3.369 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.626 4.466 2.681 1.00 0.00 H new ATOM 524 N PRO A 32 -6.102 0.285 -2.618 1.00 0.00 N ATOM 525 CA PRO A 32 -7.154 0.189 -3.640 1.00 0.00 C ATOM 526 C PRO A 32 -8.586 0.060 -3.125 1.00 0.00 C ATOM 527 O PRO A 32 -9.551 0.320 -3.838 1.00 0.00 O ATOM 528 CB PRO A 32 -6.775 -1.018 -4.496 1.00 0.00 C ATOM 529 CG PRO A 32 -5.837 -1.856 -3.631 1.00 0.00 C ATOM 530 CD PRO A 32 -5.204 -0.857 -2.672 1.00 0.00 C ATOM 0 HA PRO A 32 -7.184 1.130 -4.189 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -7.659 -1.588 -4.782 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -6.284 -0.706 -5.418 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.381 -2.632 -3.093 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.082 -2.358 -4.236 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -5.075 -1.296 -1.683 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.215 -0.558 -3.020 1.00 0.00 H new ATOM 538 N SER A 33 -8.684 -0.406 -1.891 1.00 0.00 N ATOM 539 CA SER A 33 -9.932 -0.807 -1.219 1.00 0.00 C ATOM 540 C SER A 33 -9.817 -0.986 0.315 1.00 0.00 C ATOM 541 O SER A 33 -10.664 -1.671 0.898 1.00 0.00 O ATOM 542 CB SER A 33 -10.447 -2.093 -1.898 1.00 0.00 C ATOM 543 OG SER A 33 -11.622 -2.578 -1.289 1.00 0.00 O ATOM 0 H SER A 33 -7.865 -0.525 -1.294 1.00 0.00 H new ATOM 0 HA SER A 33 -10.643 0.012 -1.333 1.00 0.00 H new ATOM 0 HB2 SER A 33 -10.641 -1.894 -2.952 1.00 0.00 H new ATOM 0 HB3 SER A 33 -9.674 -2.860 -1.856 1.00 0.00 H new ATOM 0 HG SER A 33 -11.714 -2.184 -0.396 1.00 0.00 H new ATOM 549 N GLY A 34 -8.784 -0.437 0.973 1.00 0.00 N ATOM 550 CA GLY A 34 -8.571 -0.637 2.417 1.00 0.00 C ATOM 551 C GLY A 34 -7.335 0.058 2.962 1.00 0.00 C ATOM 552 O GLY A 34 -6.261 -0.584 2.947 1.00 0.00 O ATOM 553 OXT GLY A 34 -7.472 1.233 3.367 1.00 0.00 O ATOM 0 H GLY A 34 -8.080 0.151 0.527 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -9.446 -0.275 2.956 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -8.492 -1.706 2.618 1.00 0.00 H new TER 557 GLY A 34