USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 217 hydrogens (5 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 Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0318 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.0266 X(o=-0.027,f=-0.027) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0.18 K(o=0.18,f=-0.75) USER MOD Single : A 67 GLN : amide:sc= 0.0035 X(o=0.0035,f=-0.48) USER MOD Single : A 68 ASN : amide:sc= 0.837 K(o=0.84,f=0) USER MOD Single : A 70 LYS NZ :NH3+ 163:sc= 1.26 (180deg=1.01) USER MOD Single : A 71 LYS NZ :NH3+ -147:sc= -0.405! (180deg=-2.6!) USER MOD Single : A 73 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0279) USER MOD ----------------------------------------------------------------- HETATM 1 CH3 ACE A 52 0.931 6.510 1.741 1.00 64.32 C HETATM 2 C ACE A 52 -0.522 6.138 1.700 1.00 24.31 C HETATM 3 O ACE A 52 -1.183 6.255 0.662 1.00 24.32 O HETATM 0 H1 ACE A 52 1.084 7.297 2.480 1.00 64.32 H new HETATM 0 H2 ACE A 52 1.523 5.636 2.013 1.00 64.32 H new HETATM 0 H3 ACE A 52 1.243 6.868 0.760 1.00 64.32 H new ATOM 7 N MET A 53 -1.028 5.666 2.803 1.00 11.22 N ATOM 8 CA MET A 53 -2.413 5.270 2.911 1.00 52.41 C ATOM 9 C MET A 53 -3.217 6.480 3.411 1.00 35.31 C ATOM 10 O MET A 53 -2.992 6.972 4.526 1.00 44.23 O ATOM 11 CB MET A 53 -2.492 4.039 3.855 1.00 60.11 C ATOM 12 CG MET A 53 -3.841 3.337 3.979 1.00 51.23 C ATOM 13 SD MET A 53 -5.001 4.157 5.085 1.00 65.30 S ATOM 14 CE MET A 53 -6.367 3.001 5.012 1.00 72.34 C ATOM 0 H MET A 53 -0.492 5.542 3.662 1.00 11.22 H new ATOM 0 HA MET A 53 -2.841 4.970 1.955 1.00 52.41 H new ATOM 0 HB2 MET A 53 -1.760 3.306 3.515 1.00 60.11 H new ATOM 0 HB3 MET A 53 -2.185 4.358 4.851 1.00 60.11 H new ATOM 0 HG2 MET A 53 -4.291 3.262 2.989 1.00 51.23 H new ATOM 0 HG3 MET A 53 -3.677 2.319 4.332 1.00 51.23 H new ATOM 0 HE1 MET A 53 -7.179 3.357 5.645 1.00 72.34 H new ATOM 0 HE2 MET A 53 -6.718 2.918 3.984 1.00 72.34 H new ATOM 0 HE3 MET A 53 -6.036 2.024 5.363 1.00 72.34 H new ATOM 24 N THR A 54 -4.091 6.992 2.563 1.00 63.35 N ATOM 25 CA THR A 54 -4.870 8.200 2.850 1.00 71.32 C ATOM 26 C THR A 54 -6.002 7.963 3.852 1.00 11.13 C ATOM 27 O THR A 54 -6.300 6.827 4.210 1.00 42.25 O ATOM 28 CB THR A 54 -5.414 8.820 1.555 1.00 73.05 C ATOM 29 OG1 THR A 54 -5.940 7.785 0.703 1.00 40.14 O ATOM 30 CG2 THR A 54 -4.326 9.580 0.828 1.00 22.25 C ATOM 0 H THR A 54 -4.287 6.585 1.649 1.00 63.35 H new ATOM 0 HA THR A 54 -4.182 8.903 3.320 1.00 71.32 H new ATOM 0 HB THR A 54 -6.211 9.518 1.812 1.00 73.05 H new ATOM 0 HG1 THR A 54 -6.288 8.185 -0.121 1.00 40.14 H new ATOM 0 HG21 THR A 54 -4.733 10.011 -0.087 1.00 22.25 H new ATOM 0 HG22 THR A 54 -3.949 10.377 1.469 1.00 22.25 H new ATOM 0 HG23 THR A 54 -3.512 8.900 0.578 1.00 22.25 H new ATOM 38 N ARG A 55 -6.631 9.032 4.290 1.00 42.03 N ATOM 39 CA ARG A 55 -7.663 8.948 5.299 1.00 72.31 C ATOM 40 C ARG A 55 -9.036 9.039 4.675 1.00 23.54 C ATOM 41 O ARG A 55 -9.225 9.704 3.659 1.00 2.42 O ATOM 42 CB ARG A 55 -7.501 10.081 6.305 1.00 11.02 C ATOM 43 CG ARG A 55 -6.135 10.139 6.935 1.00 22.32 C ATOM 44 CD ARG A 55 -5.997 11.333 7.843 1.00 51.41 C ATOM 45 NE ARG A 55 -4.629 11.463 8.344 1.00 5.22 N ATOM 46 CZ ARG A 55 -4.056 12.616 8.704 1.00 72.14 C ATOM 47 NH1 ARG A 55 -4.737 13.765 8.633 1.00 1.12 N1+ ATOM 48 NH2 ARG A 55 -2.804 12.623 9.124 1.00 11.34 N ATOM 0 H ARG A 55 -6.443 9.978 3.959 1.00 42.03 H new ATOM 0 HA ARG A 55 -7.564 7.986 5.802 1.00 72.31 H new ATOM 0 HB2 ARG A 55 -7.702 11.029 5.807 1.00 11.02 H new ATOM 0 HB3 ARG A 55 -8.249 9.968 7.090 1.00 11.02 H new ATOM 0 HG2 ARG A 55 -5.956 9.226 7.503 1.00 22.32 H new ATOM 0 HG3 ARG A 55 -5.375 10.184 6.155 1.00 22.32 H new ATOM 0 HD2 ARG A 55 -6.277 12.238 7.303 1.00 51.41 H new ATOM 0 HD3 ARG A 55 -6.686 11.237 8.682 1.00 51.41 H new ATOM 0 HE ARG A 55 -4.072 10.612 8.425 1.00 5.22 H new ATOM 0 HH11 ARG A 55 -5.702 13.766 8.302 1.00 1.12 H new ATOM 0 HH12 ARG A 55 -4.292 14.640 8.910 1.00 1.12 H new ATOM 0 HH21 ARG A 55 -2.278 11.751 9.173 1.00 11.34 H new ATOM 0 HH22 ARG A 55 -2.363 13.501 9.399 1.00 11.34 H new ATOM 62 N SER A 56 -9.968 8.374 5.280 1.00 10.24 N ATOM 63 CA SER A 56 -11.338 8.414 4.884 1.00 13.33 C ATOM 64 C SER A 56 -12.117 9.002 6.049 1.00 53.31 C ATOM 65 O SER A 56 -12.222 8.376 7.110 1.00 21.41 O ATOM 66 CB SER A 56 -11.810 7.000 4.574 1.00 4.05 C ATOM 67 OG SER A 56 -10.941 6.390 3.621 1.00 55.45 O ATOM 0 H SER A 56 -9.792 7.772 6.085 1.00 10.24 H new ATOM 0 HA SER A 56 -11.484 9.020 3.990 1.00 13.33 H new ATOM 0 HB2 SER A 56 -11.833 6.407 5.489 1.00 4.05 H new ATOM 0 HB3 SER A 56 -12.828 7.025 4.185 1.00 4.05 H new ATOM 0 HG SER A 56 -11.252 5.481 3.430 1.00 55.45 H new ATOM 73 N ALA A 57 -12.584 10.219 5.886 1.00 4.14 N ATOM 74 CA ALA A 57 -13.267 10.918 6.942 1.00 2.23 C ATOM 75 C ALA A 57 -14.079 12.051 6.361 1.00 63.24 C ATOM 76 O ALA A 57 -13.818 12.493 5.234 1.00 5.52 O ATOM 77 CB ALA A 57 -12.255 11.465 7.948 1.00 44.40 C ATOM 0 H ALA A 57 -12.500 10.748 5.018 1.00 4.14 H new ATOM 0 HA ALA A 57 -13.934 10.225 7.455 1.00 2.23 H new ATOM 0 HB1 ALA A 57 -12.781 11.992 8.743 1.00 44.40 H new ATOM 0 HB2 ALA A 57 -11.684 10.640 8.375 1.00 44.40 H new ATOM 0 HB3 ALA A 57 -11.576 12.153 7.444 1.00 44.40 H new ATOM 83 N PHE A 58 -15.021 12.534 7.139 1.00 53.42 N ATOM 84 CA PHE A 58 -15.904 13.630 6.765 1.00 32.43 C ATOM 85 C PHE A 58 -15.104 14.915 6.545 1.00 40.41 C ATOM 86 O PHE A 58 -15.318 15.639 5.574 1.00 0.12 O ATOM 87 CB PHE A 58 -16.966 13.815 7.865 1.00 32.20 C ATOM 88 CG PHE A 58 -17.902 14.975 7.674 1.00 30.13 C ATOM 89 CD1 PHE A 58 -18.864 14.957 6.679 1.00 55.02 C ATOM 90 CD2 PHE A 58 -17.820 16.083 8.501 1.00 73.43 C ATOM 91 CE1 PHE A 58 -19.727 16.024 6.516 1.00 24.12 C ATOM 92 CE2 PHE A 58 -18.678 17.147 8.343 1.00 2.30 C ATOM 93 CZ PHE A 58 -19.634 17.117 7.349 1.00 13.42 C ATOM 0 H PHE A 58 -15.204 12.170 8.074 1.00 53.42 H new ATOM 0 HA PHE A 58 -16.404 13.394 5.825 1.00 32.43 H new ATOM 0 HB2 PHE A 58 -17.557 12.902 7.932 1.00 32.20 H new ATOM 0 HB3 PHE A 58 -16.456 13.936 8.821 1.00 32.20 H new ATOM 0 HD1 PHE A 58 -18.941 14.102 6.024 1.00 55.02 H new ATOM 0 HD2 PHE A 58 -17.073 16.112 9.280 1.00 73.43 H new ATOM 0 HE1 PHE A 58 -20.474 16.001 5.736 1.00 24.12 H new ATOM 0 HE2 PHE A 58 -18.603 18.004 8.996 1.00 2.30 H new ATOM 0 HZ PHE A 58 -20.309 17.950 7.224 1.00 13.42 H new ATOM 103 N ALA A 59 -14.141 15.154 7.416 1.00 60.22 N ATOM 104 CA ALA A 59 -13.293 16.339 7.335 1.00 72.42 C ATOM 105 C ALA A 59 -12.285 16.240 6.181 1.00 73.04 C ATOM 106 O ALA A 59 -11.586 17.208 5.860 1.00 35.21 O ATOM 107 CB ALA A 59 -12.571 16.548 8.649 1.00 13.33 C ATOM 0 H ALA A 59 -13.922 14.537 8.198 1.00 60.22 H new ATOM 0 HA ALA A 59 -13.935 17.197 7.135 1.00 72.42 H new ATOM 0 HB1 ALA A 59 -11.940 17.434 8.581 1.00 13.33 H new ATOM 0 HB2 ALA A 59 -13.301 16.683 9.448 1.00 13.33 H new ATOM 0 HB3 ALA A 59 -11.952 15.678 8.866 1.00 13.33 H new ATOM 113 N ASN A 60 -12.219 15.070 5.565 1.00 71.32 N ATOM 114 CA ASN A 60 -11.333 14.835 4.429 1.00 52.20 C ATOM 115 C ASN A 60 -12.091 15.108 3.131 1.00 30.41 C ATOM 116 O ASN A 60 -11.508 15.245 2.050 1.00 52.24 O ATOM 117 CB ASN A 60 -10.786 13.393 4.461 1.00 45.43 C ATOM 118 CG ASN A 60 -9.880 13.067 3.322 1.00 71.23 C ATOM 119 OD1 ASN A 60 -8.689 13.361 3.318 1.00 64.14 O ATOM 120 ND2 ASN A 60 -10.437 12.378 2.406 1.00 13.10 N ATOM 0 H ASN A 60 -12.774 14.258 5.835 1.00 71.32 H new ATOM 0 HA ASN A 60 -10.481 15.512 4.487 1.00 52.20 H new ATOM 0 HB2 ASN A 60 -10.248 13.239 5.396 1.00 45.43 H new ATOM 0 HB3 ASN A 60 -11.624 12.696 4.457 1.00 45.43 H new ATOM 0 HD21 ASN A 60 -9.887 12.040 1.616 1.00 13.10 H new ATOM 0 HD22 ASN A 60 -11.433 12.164 2.463 1.00 13.10 H new ATOM 127 N LEU A 61 -13.392 15.205 3.248 1.00 63.12 N ATOM 128 CA LEU A 61 -14.236 15.475 2.116 1.00 32.51 C ATOM 129 C LEU A 61 -14.214 16.961 1.835 1.00 10.52 C ATOM 130 O LEU A 61 -14.055 17.778 2.771 1.00 65.14 O ATOM 131 CB LEU A 61 -15.682 15.042 2.398 1.00 71.24 C ATOM 132 CG LEU A 61 -15.901 13.598 2.858 1.00 62.21 C ATOM 133 CD1 LEU A 61 -17.371 13.351 3.147 1.00 64.41 C ATOM 134 CD2 LEU A 61 -15.397 12.615 1.818 1.00 75.12 C ATOM 0 H LEU A 61 -13.893 15.099 4.130 1.00 63.12 H new ATOM 0 HA LEU A 61 -13.864 14.915 1.258 1.00 32.51 H new ATOM 0 HB2 LEU A 61 -16.091 15.705 3.160 1.00 71.24 H new ATOM 0 HB3 LEU A 61 -16.265 15.200 1.491 1.00 71.24 H new ATOM 0 HG LEU A 61 -15.333 13.445 3.775 1.00 62.21 H new ATOM 0 HD11 LEU A 61 -17.510 12.320 3.473 1.00 64.41 H new ATOM 0 HD12 LEU A 61 -17.706 14.028 3.933 1.00 64.41 H new ATOM 0 HD13 LEU A 61 -17.954 13.527 2.243 1.00 64.41 H new ATOM 0 HD21 LEU A 61 -15.564 11.597 2.169 1.00 75.12 H new ATOM 0 HD22 LEU A 61 -15.933 12.769 0.882 1.00 75.12 H new ATOM 0 HD23 LEU A 61 -14.331 12.772 1.655 1.00 75.12 H new ATOM 146 N PRO A 62 -14.375 17.339 0.559 1.00 53.24 N ATOM 147 CA PRO A 62 -14.418 18.721 0.156 1.00 24.31 C ATOM 148 C PRO A 62 -15.636 19.409 0.750 1.00 24.41 C ATOM 149 O PRO A 62 -16.623 18.747 1.133 1.00 70.35 O ATOM 150 CB PRO A 62 -14.502 18.664 -1.373 1.00 64.52 C ATOM 151 CG PRO A 62 -14.982 17.308 -1.686 1.00 23.43 C ATOM 152 CD PRO A 62 -14.541 16.432 -0.563 1.00 13.10 C ATOM 0 HA PRO A 62 -13.554 19.290 0.498 1.00 24.31 H new ATOM 0 HB2 PRO A 62 -15.185 19.421 -1.758 1.00 64.52 H new ATOM 0 HB3 PRO A 62 -13.529 18.851 -1.828 1.00 64.52 H new ATOM 0 HG2 PRO A 62 -16.067 17.294 -1.785 1.00 23.43 H new ATOM 0 HG3 PRO A 62 -14.571 16.960 -2.634 1.00 23.43 H new ATOM 0 HD2 PRO A 62 -15.281 15.662 -0.345 1.00 13.10 H new ATOM 0 HD3 PRO A 62 -13.609 15.920 -0.801 1.00 13.10 H new ATOM 160 N LEU A 63 -15.599 20.703 0.774 1.00 41.14 N ATOM 161 CA LEU A 63 -16.609 21.501 1.438 1.00 74.54 C ATOM 162 C LEU A 63 -17.972 21.337 0.838 1.00 52.43 C ATOM 163 O LEU A 63 -18.949 21.251 1.562 1.00 31.00 O ATOM 164 CB LEU A 63 -16.226 22.985 1.528 1.00 24.24 C ATOM 165 CG LEU A 63 -15.236 23.386 2.626 1.00 1.34 C ATOM 166 CD1 LEU A 63 -15.761 22.955 3.978 1.00 25.12 C ATOM 167 CD2 LEU A 63 -13.845 22.830 2.377 1.00 13.22 C ATOM 0 H LEU A 63 -14.863 21.252 0.331 1.00 41.14 H new ATOM 0 HA LEU A 63 -16.656 21.112 2.455 1.00 74.54 H new ATOM 0 HB2 LEU A 63 -15.806 23.284 0.568 1.00 24.24 H new ATOM 0 HB3 LEU A 63 -17.140 23.562 1.670 1.00 24.24 H new ATOM 0 HG LEU A 63 -15.144 24.472 2.611 1.00 1.34 H new ATOM 0 HD11 LEU A 63 -15.051 23.244 4.753 1.00 25.12 H new ATOM 0 HD12 LEU A 63 -16.720 23.437 4.166 1.00 25.12 H new ATOM 0 HD13 LEU A 63 -15.891 21.873 3.990 1.00 25.12 H new ATOM 0 HD21 LEU A 63 -13.179 23.141 3.182 1.00 13.22 H new ATOM 0 HD22 LEU A 63 -13.889 21.741 2.343 1.00 13.22 H new ATOM 0 HD23 LEU A 63 -13.467 23.208 1.427 1.00 13.22 H new ATOM 179 N TRP A 64 -18.037 21.232 -0.468 1.00 30.22 N ATOM 180 CA TRP A 64 -19.316 21.090 -1.150 1.00 31.33 C ATOM 181 C TRP A 64 -20.025 19.770 -0.779 1.00 50.23 C ATOM 182 O TRP A 64 -21.254 19.690 -0.788 1.00 11.31 O ATOM 183 CB TRP A 64 -19.170 21.269 -2.671 1.00 61.33 C ATOM 184 CG TRP A 64 -18.214 20.318 -3.312 1.00 61.32 C ATOM 185 CD1 TRP A 64 -16.890 20.521 -3.555 1.00 31.20 C ATOM 186 CD2 TRP A 64 -18.514 19.015 -3.795 1.00 72.22 C ATOM 187 NE1 TRP A 64 -16.354 19.414 -4.148 1.00 31.50 N ATOM 188 CE2 TRP A 64 -17.328 18.478 -4.306 1.00 53.22 C ATOM 189 CE3 TRP A 64 -19.675 18.251 -3.836 1.00 12.24 C ATOM 190 CZ2 TRP A 64 -17.261 17.212 -4.851 1.00 21.34 C ATOM 191 CZ3 TRP A 64 -19.619 16.994 -4.380 1.00 3.22 C ATOM 192 CH2 TRP A 64 -18.416 16.477 -4.883 1.00 3.42 C ATOM 0 H TRP A 64 -17.225 21.241 -1.085 1.00 30.22 H new ATOM 0 HA TRP A 64 -19.961 21.895 -0.798 1.00 31.33 H new ATOM 0 HB2 TRP A 64 -20.149 21.150 -3.135 1.00 61.33 H new ATOM 0 HB3 TRP A 64 -18.843 22.288 -2.875 1.00 61.33 H new ATOM 0 HD1 TRP A 64 -16.345 21.422 -3.315 1.00 31.20 H new ATOM 0 HE1 TRP A 64 -15.379 19.306 -4.428 1.00 31.50 H new ATOM 0 HE3 TRP A 64 -20.604 18.641 -3.446 1.00 12.24 H new ATOM 0 HZ2 TRP A 64 -16.333 16.816 -5.237 1.00 21.34 H new ATOM 0 HZ3 TRP A 64 -20.515 16.392 -4.422 1.00 3.22 H new ATOM 0 HH2 TRP A 64 -18.400 15.482 -5.303 1.00 3.42 H new ATOM 203 N LYS A 65 -19.246 18.750 -0.412 1.00 3.42 N ATOM 204 CA LYS A 65 -19.818 17.489 0.024 1.00 22.32 C ATOM 205 C LYS A 65 -20.428 17.654 1.385 1.00 20.54 C ATOM 206 O LYS A 65 -21.497 17.126 1.670 1.00 11.43 O ATOM 207 CB LYS A 65 -18.786 16.374 0.059 1.00 4.45 C ATOM 208 CG LYS A 65 -18.311 15.947 -1.301 1.00 62.31 C ATOM 209 CD LYS A 65 -17.542 14.663 -1.215 1.00 51.30 C ATOM 210 CE LYS A 65 -17.138 14.156 -2.591 1.00 61.21 C ATOM 211 NZ LYS A 65 -16.459 12.850 -2.519 1.00 62.53 N1+ ATOM 0 H LYS A 65 -18.226 18.778 -0.410 1.00 3.42 H new ATOM 0 HA LYS A 65 -20.584 17.208 -0.699 1.00 22.32 H new ATOM 0 HB2 LYS A 65 -17.929 16.703 0.647 1.00 4.45 H new ATOM 0 HB3 LYS A 65 -19.213 15.512 0.572 1.00 4.45 H new ATOM 0 HG2 LYS A 65 -19.165 15.821 -1.967 1.00 62.31 H new ATOM 0 HG3 LYS A 65 -17.682 16.725 -1.733 1.00 62.31 H new ATOM 0 HD2 LYS A 65 -16.650 14.813 -0.606 1.00 51.30 H new ATOM 0 HD3 LYS A 65 -18.148 13.909 -0.713 1.00 51.30 H new ATOM 0 HE2 LYS A 65 -18.024 14.070 -3.221 1.00 61.21 H new ATOM 0 HE3 LYS A 65 -16.478 14.882 -3.066 1.00 61.21 H new ATOM 0 HZ1 LYS A 65 -16.200 12.540 -3.477 1.00 62.53 H new ATOM 0 HZ2 LYS A 65 -15.600 12.937 -1.939 1.00 62.53 H new ATOM 0 HZ3 LYS A 65 -17.097 12.150 -2.089 1.00 62.53 H new ATOM 225 N GLN A 66 -19.768 18.451 2.201 1.00 11.41 N ATOM 226 CA GLN A 66 -20.211 18.714 3.558 1.00 43.24 C ATOM 227 C GLN A 66 -21.504 19.500 3.552 1.00 4.42 C ATOM 228 O GLN A 66 -22.371 19.283 4.388 1.00 43.41 O ATOM 229 CB GLN A 66 -19.148 19.468 4.338 1.00 22.33 C ATOM 230 CG GLN A 66 -17.860 18.697 4.527 1.00 40.41 C ATOM 231 CD GLN A 66 -16.833 19.489 5.295 1.00 65.51 C ATOM 232 OE1 GLN A 66 -17.173 20.341 6.134 1.00 3.52 O ATOM 233 NE2 GLN A 66 -15.588 19.229 5.035 1.00 74.01 N ATOM 0 H GLN A 66 -18.908 18.936 1.943 1.00 11.41 H new ATOM 0 HA GLN A 66 -20.384 17.755 4.047 1.00 43.24 H new ATOM 0 HB2 GLN A 66 -18.928 20.402 3.822 1.00 22.33 H new ATOM 0 HB3 GLN A 66 -19.549 19.731 5.317 1.00 22.33 H new ATOM 0 HG2 GLN A 66 -18.069 17.767 5.055 1.00 40.41 H new ATOM 0 HG3 GLN A 66 -17.454 18.426 3.552 1.00 40.41 H new ATOM 0 HE21 GLN A 66 -15.349 18.522 4.339 1.00 74.01 H new ATOM 0 HE22 GLN A 66 -14.849 19.731 5.526 1.00 74.01 H new ATOM 242 N GLN A 67 -21.662 20.365 2.554 1.00 3.35 N ATOM 243 CA GLN A 67 -22.860 21.199 2.437 1.00 2.25 C ATOM 244 C GLN A 67 -24.070 20.336 2.037 1.00 43.32 C ATOM 245 O GLN A 67 -25.222 20.786 2.074 1.00 13.14 O ATOM 246 CB GLN A 67 -22.663 22.338 1.412 1.00 21.34 C ATOM 247 CG GLN A 67 -21.343 23.103 1.542 1.00 33.12 C ATOM 248 CD GLN A 67 -21.059 23.665 2.924 1.00 63.45 C ATOM 249 OE1 GLN A 67 -21.959 24.043 3.674 1.00 74.34 O ATOM 250 NE2 GLN A 67 -19.797 23.690 3.270 1.00 50.12 N ATOM 0 H GLN A 67 -20.976 20.509 1.813 1.00 3.35 H new ATOM 0 HA GLN A 67 -23.044 21.653 3.411 1.00 2.25 H new ATOM 0 HB2 GLN A 67 -22.725 21.918 0.408 1.00 21.34 H new ATOM 0 HB3 GLN A 67 -23.487 23.045 1.513 1.00 21.34 H new ATOM 0 HG2 GLN A 67 -20.526 22.438 1.262 1.00 33.12 H new ATOM 0 HG3 GLN A 67 -21.345 23.925 0.826 1.00 33.12 H new ATOM 0 HE21 GLN A 67 -19.083 23.367 2.617 1.00 50.12 H new ATOM 0 HE22 GLN A 67 -19.528 24.032 4.192 1.00 50.12 H new ATOM 259 N ASN A 68 -23.800 19.098 1.652 1.00 3.42 N ATOM 260 CA ASN A 68 -24.844 18.146 1.284 1.00 32.22 C ATOM 261 C ASN A 68 -25.041 17.105 2.359 1.00 35.42 C ATOM 262 O ASN A 68 -25.852 16.177 2.213 1.00 1.13 O ATOM 263 CB ASN A 68 -24.572 17.460 -0.066 1.00 64.44 C ATOM 264 CG ASN A 68 -24.833 18.357 -1.257 1.00 40.03 C ATOM 265 OD1 ASN A 68 -25.962 18.439 -1.735 1.00 34.41 O ATOM 266 ND2 ASN A 68 -23.817 19.006 -1.769 1.00 60.21 N ATOM 0 H ASN A 68 -22.854 18.723 1.585 1.00 3.42 H new ATOM 0 HA ASN A 68 -25.760 18.728 1.180 1.00 32.22 H new ATOM 0 HB2 ASN A 68 -23.535 17.125 -0.093 1.00 64.44 H new ATOM 0 HB3 ASN A 68 -25.197 16.570 -0.146 1.00 64.44 H new ATOM 0 HD21 ASN A 68 -23.951 19.600 -2.587 1.00 60.21 H new ATOM 0 HD22 ASN A 68 -22.892 18.917 -1.349 1.00 60.21 H new ATOM 273 N LEU A 69 -24.337 17.266 3.441 1.00 21.22 N ATOM 274 CA LEU A 69 -24.419 16.345 4.540 1.00 32.34 C ATOM 275 C LEU A 69 -24.848 17.061 5.800 1.00 23.34 C ATOM 276 O LEU A 69 -24.052 17.747 6.448 1.00 54.30 O ATOM 277 CB LEU A 69 -23.083 15.609 4.754 1.00 11.41 C ATOM 278 CG LEU A 69 -22.649 14.654 3.634 1.00 61.33 C ATOM 279 CD1 LEU A 69 -21.268 14.093 3.911 1.00 14.41 C ATOM 280 CD2 LEU A 69 -23.649 13.520 3.491 1.00 64.32 C ATOM 0 H LEU A 69 -23.689 18.040 3.588 1.00 21.22 H new ATOM 0 HA LEU A 69 -25.172 15.596 4.296 1.00 32.34 H new ATOM 0 HB2 LEU A 69 -22.300 16.354 4.892 1.00 11.41 H new ATOM 0 HB3 LEU A 69 -23.149 15.041 5.682 1.00 11.41 H new ATOM 0 HG LEU A 69 -22.614 15.217 2.701 1.00 61.33 H new ATOM 0 HD11 LEU A 69 -20.981 13.419 3.104 1.00 14.41 H new ATOM 0 HD12 LEU A 69 -20.549 14.910 3.974 1.00 14.41 H new ATOM 0 HD13 LEU A 69 -21.280 13.546 4.854 1.00 14.41 H new ATOM 0 HD21 LEU A 69 -23.328 12.851 2.693 1.00 64.32 H new ATOM 0 HD22 LEU A 69 -23.707 12.966 4.428 1.00 64.32 H new ATOM 0 HD23 LEU A 69 -24.630 13.929 3.249 1.00 64.32 H new ATOM 292 N LYS A 70 -26.111 16.947 6.119 1.00 11.44 N ATOM 293 CA LYS A 70 -26.639 17.529 7.329 1.00 12.03 C ATOM 294 C LYS A 70 -26.503 16.518 8.440 1.00 20.30 C ATOM 295 O LYS A 70 -27.392 15.691 8.666 1.00 72.25 O ATOM 296 CB LYS A 70 -28.113 17.986 7.189 1.00 35.51 C ATOM 297 CG LYS A 70 -28.358 19.259 6.363 1.00 11.23 C ATOM 298 CD LYS A 70 -27.947 19.130 4.905 1.00 31.03 C ATOM 299 CE LYS A 70 -28.272 20.395 4.133 1.00 3.34 C ATOM 300 NZ LYS A 70 -27.877 20.302 2.709 1.00 0.44 N1+ ATOM 0 H LYS A 70 -26.800 16.452 5.553 1.00 11.44 H new ATOM 0 HA LYS A 70 -26.067 18.429 7.551 1.00 12.03 H new ATOM 0 HB2 LYS A 70 -28.682 17.172 6.739 1.00 35.51 H new ATOM 0 HB3 LYS A 70 -28.518 18.144 8.188 1.00 35.51 H new ATOM 0 HG2 LYS A 70 -29.416 19.515 6.412 1.00 11.23 H new ATOM 0 HG3 LYS A 70 -27.809 20.086 6.814 1.00 11.23 H new ATOM 0 HD2 LYS A 70 -26.878 18.926 4.842 1.00 31.03 H new ATOM 0 HD3 LYS A 70 -28.461 18.282 4.453 1.00 31.03 H new ATOM 0 HE2 LYS A 70 -29.342 20.593 4.199 1.00 3.34 H new ATOM 0 HE3 LYS A 70 -27.762 21.241 4.595 1.00 3.34 H new ATOM 0 HZ1 LYS A 70 -28.363 21.044 2.165 1.00 0.44 H new ATOM 0 HZ2 LYS A 70 -26.848 20.429 2.625 1.00 0.44 H new ATOM 0 HZ3 LYS A 70 -28.143 19.368 2.335 1.00 0.44 H new ATOM 314 N LYS A 71 -25.360 16.520 9.059 1.00 55.52 N ATOM 315 CA LYS A 71 -25.074 15.587 10.120 1.00 2.11 C ATOM 316 C LYS A 71 -25.450 16.176 11.456 1.00 50.21 C ATOM 317 O LYS A 71 -25.906 17.328 11.524 1.00 60.44 O ATOM 318 CB LYS A 71 -23.599 15.193 10.119 1.00 33.12 C ATOM 319 CG LYS A 71 -23.137 14.540 8.833 1.00 12.41 C ATOM 320 CD LYS A 71 -21.699 14.027 8.908 1.00 13.14 C ATOM 321 CE LYS A 71 -21.533 12.758 9.772 1.00 72.13 C ATOM 322 NZ LYS A 71 -21.738 12.959 11.231 1.00 72.13 N1+ ATOM 0 H LYS A 71 -24.598 17.164 8.847 1.00 55.52 H new ATOM 0 HA LYS A 71 -25.670 14.691 9.948 1.00 2.11 H new ATOM 0 HB2 LYS A 71 -22.996 16.083 10.300 1.00 33.12 H new ATOM 0 HB3 LYS A 71 -23.415 14.509 10.948 1.00 33.12 H new ATOM 0 HG2 LYS A 71 -23.801 13.710 8.594 1.00 12.41 H new ATOM 0 HG3 LYS A 71 -23.219 15.258 8.017 1.00 12.41 H new ATOM 0 HD2 LYS A 71 -21.345 13.817 7.899 1.00 13.14 H new ATOM 0 HD3 LYS A 71 -21.063 14.815 9.311 1.00 13.14 H new ATOM 0 HE2 LYS A 71 -22.238 12.004 9.422 1.00 72.13 H new ATOM 0 HE3 LYS A 71 -20.532 12.357 9.613 1.00 72.13 H new ATOM 0 HZ1 LYS A 71 -21.116 12.316 11.761 1.00 72.13 H new ATOM 0 HZ2 LYS A 71 -21.513 13.943 11.481 1.00 72.13 H new ATOM 0 HZ3 LYS A 71 -22.729 12.759 11.473 1.00 72.13 H new ATOM 336 N GLU A 72 -25.236 15.398 12.498 1.00 72.13 N ATOM 337 CA GLU A 72 -25.537 15.774 13.867 1.00 72.24 C ATOM 338 C GLU A 72 -24.828 17.080 14.184 1.00 65.35 C ATOM 339 O GLU A 72 -25.451 18.084 14.551 1.00 23.24 O ATOM 340 CB GLU A 72 -25.068 14.679 14.848 1.00 35.21 C ATOM 341 CG GLU A 72 -25.405 13.243 14.433 1.00 61.32 C ATOM 342 CD GLU A 72 -24.345 12.605 13.536 1.00 54.25 C ATOM 343 OE1 GLU A 72 -24.261 12.934 12.322 1.00 42.24 O1- ATOM 344 OE2 GLU A 72 -23.555 11.777 14.048 1.00 13.45 O ATOM 0 H GLU A 72 -24.838 14.463 12.415 1.00 72.13 H new ATOM 0 HA GLU A 72 -26.615 15.894 13.976 1.00 72.24 H new ATOM 0 HB2 GLU A 72 -23.988 14.761 14.970 1.00 35.21 H new ATOM 0 HB3 GLU A 72 -25.514 14.872 15.824 1.00 35.21 H new ATOM 0 HG2 GLU A 72 -25.527 12.633 15.328 1.00 61.32 H new ATOM 0 HG3 GLU A 72 -26.362 13.239 13.911 1.00 61.32 H new ATOM 351 N LYS A 73 -23.533 17.076 13.994 1.00 15.02 N ATOM 352 CA LYS A 73 -22.744 18.259 14.153 1.00 73.12 C ATOM 353 C LYS A 73 -22.333 18.769 12.791 1.00 63.25 C ATOM 354 O LYS A 73 -21.151 18.976 12.497 1.00 73.12 O ATOM 355 CB LYS A 73 -21.536 18.022 15.062 1.00 72.40 C ATOM 356 CG LYS A 73 -21.906 17.665 16.503 1.00 12.43 C ATOM 357 CD LYS A 73 -22.764 18.750 17.165 1.00 55.23 C ATOM 358 CE LYS A 73 -22.075 20.115 17.194 1.00 71.25 C ATOM 359 NZ LYS A 73 -20.817 20.094 17.957 1.00 22.35 N1+ ATOM 0 H LYS A 73 -23.001 16.249 13.725 1.00 15.02 H new ATOM 0 HA LYS A 73 -23.347 19.021 14.648 1.00 73.12 H new ATOM 0 HB2 LYS A 73 -20.930 17.219 14.643 1.00 72.40 H new ATOM 0 HB3 LYS A 73 -20.916 18.919 15.068 1.00 72.40 H new ATOM 0 HG2 LYS A 73 -22.447 16.719 16.514 1.00 12.43 H new ATOM 0 HG3 LYS A 73 -20.996 17.518 17.085 1.00 12.43 H new ATOM 0 HD2 LYS A 73 -23.709 18.837 16.629 1.00 55.23 H new ATOM 0 HD3 LYS A 73 -23.002 18.447 18.184 1.00 55.23 H new ATOM 0 HE2 LYS A 73 -21.872 20.438 16.173 1.00 71.25 H new ATOM 0 HE3 LYS A 73 -22.750 20.850 17.632 1.00 71.25 H new ATOM 0 HZ1 LYS A 73 -20.415 21.053 17.990 1.00 22.35 H new ATOM 0 HZ2 LYS A 73 -21.004 19.763 18.925 1.00 22.35 H new ATOM 0 HZ3 LYS A 73 -20.142 19.451 17.496 1.00 22.35 H new ATOM 373 N GLY A 74 -23.322 18.916 11.952 1.00 33.25 N ATOM 374 CA GLY A 74 -23.142 19.460 10.646 1.00 34.13 C ATOM 375 C GLY A 74 -24.013 20.667 10.505 1.00 51.41 C ATOM 376 O GLY A 74 -24.976 20.668 9.736 1.00 1.41 O ATOM 0 H GLY A 74 -24.285 18.656 12.165 1.00 33.25 H new ATOM 0 HA2 GLY A 74 -22.097 19.728 10.489 1.00 34.13 H new ATOM 0 HA3 GLY A 74 -23.398 18.719 9.889 1.00 34.13 H new ATOM 380 N LEU A 75 -23.706 21.677 11.283 1.00 55.11 N ATOM 381 CA LEU A 75 -24.490 22.886 11.310 1.00 73.24 C ATOM 382 C LEU A 75 -23.920 23.884 10.335 1.00 64.25 C ATOM 383 O LEU A 75 -22.697 24.039 10.229 1.00 33.24 O ATOM 384 CB LEU A 75 -24.560 23.506 12.731 1.00 2.22 C ATOM 385 CG LEU A 75 -25.285 22.701 13.843 1.00 34.15 C ATOM 386 CD1 LEU A 75 -26.662 22.232 13.395 1.00 12.41 C ATOM 387 CD2 LEU A 75 -24.443 21.545 14.369 1.00 53.14 C ATOM 0 H LEU A 75 -22.905 21.683 11.915 1.00 55.11 H new ATOM 0 HA LEU A 75 -25.508 22.627 11.020 1.00 73.24 H new ATOM 0 HB2 LEU A 75 -23.539 23.692 13.065 1.00 2.22 H new ATOM 0 HB3 LEU A 75 -25.050 24.476 12.648 1.00 2.22 H new ATOM 0 HG LEU A 75 -25.429 23.388 14.677 1.00 34.15 H new ATOM 0 HD11 LEU A 75 -27.136 21.673 14.202 1.00 12.41 H new ATOM 0 HD12 LEU A 75 -27.276 23.096 13.143 1.00 12.41 H new ATOM 0 HD13 LEU A 75 -26.561 21.591 12.519 1.00 12.41 H new ATOM 0 HD21 LEU A 75 -24.996 21.015 15.144 1.00 53.14 H new ATOM 0 HD22 LEU A 75 -24.216 20.860 13.553 1.00 53.14 H new ATOM 0 HD23 LEU A 75 -23.514 21.932 14.787 1.00 53.14 H new ATOM 399 N PHE A 76 -24.779 24.545 9.626 1.00 73.42 N ATOM 400 CA PHE A 76 -24.362 25.496 8.633 1.00 45.34 C ATOM 401 C PHE A 76 -24.699 26.892 9.103 1.00 44.55 C ATOM 402 O PHE A 76 -25.810 27.381 8.887 1.00 11.35 O ATOM 403 CB PHE A 76 -25.042 25.204 7.291 1.00 30.23 C ATOM 404 CG PHE A 76 -24.833 23.799 6.809 1.00 14.30 C ATOM 405 CD1 PHE A 76 -23.628 23.410 6.266 1.00 51.11 C ATOM 406 CD2 PHE A 76 -25.841 22.865 6.918 1.00 2.34 C ATOM 407 CE1 PHE A 76 -23.436 22.119 5.834 1.00 54.33 C ATOM 408 CE2 PHE A 76 -25.653 21.573 6.490 1.00 31.11 C ATOM 409 CZ PHE A 76 -24.453 21.199 5.947 1.00 22.23 C ATOM 0 H PHE A 76 -25.790 24.444 9.715 1.00 73.42 H new ATOM 0 HA PHE A 76 -23.284 25.416 8.491 1.00 45.34 H new ATOM 0 HB2 PHE A 76 -26.111 25.392 7.386 1.00 30.23 H new ATOM 0 HB3 PHE A 76 -24.662 25.898 6.541 1.00 30.23 H new ATOM 0 HD1 PHE A 76 -22.825 24.127 6.179 1.00 51.11 H new ATOM 0 HD2 PHE A 76 -26.790 23.152 7.345 1.00 2.34 H new ATOM 0 HE1 PHE A 76 -22.488 21.827 5.406 1.00 54.33 H new ATOM 0 HE2 PHE A 76 -26.452 20.852 6.582 1.00 31.11 H new ATOM 0 HZ PHE A 76 -24.305 20.184 5.608 1.00 22.23 H new HETATM 419 N NH2 A 77 -23.780 27.512 9.772 1.00 74.23 N TER 422 NH2 A 77