USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 345 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 Single : A 1 GLY N :NH3+ -174:sc= 0 (180deg=-0.0244) USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0.00906 K(o=0.0091,f=-4.9!) USER MOD Single : A 13 ASN : amide:sc= -3.52 K(o=-3.5,f=-1.8!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.878 X(o=-0.88,f=-1.1) USER MOD Single : A 19 ASN : amide:sc= -5.43! C(o=-5.4!,f=-6.8!) USER MOD Single : A 21 LYS NZ :NH3+ 145:sc= 0.805 (180deg=0.036) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot -166:sc= -5.67! USER MOD Single : A 28 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.672) USER MOD Single : A 29 CYS SG : rot -18:sc= -3.15! USER MOD Single : A 33 LYS NZ :NH3+ -131:sc= -0.618 (180deg=-2.11!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 173:sc=-0.00449 (180deg=-0.0669) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 24.675 3.132 0.155 1.00 5.33 N ATOM 2 CA GLY A 1 24.634 3.706 -1.218 1.00 73.12 C ATOM 3 C GLY A 1 23.246 4.179 -1.627 1.00 60.13 C ATOM 4 O GLY A 1 23.103 5.233 -2.268 1.00 42.11 O ATOM 0 H1 GLY A 1 25.660 2.922 0.414 1.00 5.33 H new ATOM 0 H2 GLY A 1 24.278 3.817 0.830 1.00 5.33 H new ATOM 0 H3 GLY A 1 24.116 2.255 0.182 1.00 5.33 H new ATOM 0 HA2 GLY A 1 25.328 4.544 -1.276 1.00 73.12 H new ATOM 0 HA3 GLY A 1 24.980 2.956 -1.929 1.00 73.12 H new ATOM 8 N HIS A 2 22.223 3.386 -1.259 1.00 31.01 N ATOM 9 CA HIS A 2 20.821 3.658 -1.618 1.00 43.02 C ATOM 10 C HIS A 2 20.232 4.797 -0.774 1.00 3.54 C ATOM 11 O HIS A 2 20.709 5.096 0.329 1.00 12.42 O ATOM 12 CB HIS A 2 19.950 2.391 -1.466 1.00 4.13 C ATOM 13 CG HIS A 2 20.253 1.303 -2.460 1.00 35.43 C ATOM 14 ND1 HIS A 2 20.569 0.013 -2.097 1.00 54.53 N ATOM 15 CD2 HIS A 2 20.246 1.315 -3.813 1.00 5.21 C ATOM 16 CE1 HIS A 2 20.749 -0.713 -3.179 1.00 41.42 C ATOM 17 NE2 HIS A 2 20.558 0.053 -4.232 1.00 13.21 N ATOM 0 H HIS A 2 22.346 2.539 -0.704 1.00 31.01 H new ATOM 0 HA HIS A 2 20.816 3.966 -2.664 1.00 43.02 H new ATOM 0 HB2 HIS A 2 20.082 1.993 -0.460 1.00 4.13 H new ATOM 0 HB3 HIS A 2 18.901 2.672 -1.563 1.00 4.13 H new ATOM 0 HD2 HIS A 2 20.033 2.165 -4.445 1.00 5.21 H new ATOM 0 HE1 HIS A 2 21.010 -1.761 -3.200 1.00 41.42 H new ATOM 0 HE2 HIS A 2 20.631 -0.247 -5.204 1.00 13.21 H new ATOM 26 N MET A 3 19.172 5.405 -1.325 1.00 50.44 N ATOM 27 CA MET A 3 18.440 6.526 -0.721 1.00 64.55 C ATOM 28 C MET A 3 16.935 6.177 -0.744 1.00 32.42 C ATOM 29 O MET A 3 16.270 6.462 -1.752 1.00 52.14 O ATOM 30 CB MET A 3 18.730 7.844 -1.505 1.00 62.41 C ATOM 31 CG MET A 3 20.216 8.237 -1.569 1.00 54.21 C ATOM 32 SD MET A 3 20.517 9.696 -2.589 1.00 24.25 S ATOM 33 CE MET A 3 22.308 9.798 -2.567 1.00 33.11 C ATOM 0 H MET A 3 18.790 5.123 -2.228 1.00 50.44 H new ATOM 0 HA MET A 3 18.761 6.686 0.308 1.00 64.55 H new ATOM 0 HB2 MET A 3 18.352 7.737 -2.522 1.00 62.41 H new ATOM 0 HB3 MET A 3 18.172 8.657 -1.041 1.00 62.41 H new ATOM 0 HG2 MET A 3 20.580 8.425 -0.559 1.00 54.21 H new ATOM 0 HG3 MET A 3 20.791 7.399 -1.964 1.00 54.21 H new ATOM 0 HE1 MET A 3 22.631 10.655 -3.158 1.00 33.11 H new ATOM 0 HE2 MET A 3 22.653 9.915 -1.540 1.00 33.11 H new ATOM 0 HE3 MET A 3 22.730 8.886 -2.990 1.00 33.11 H new ATOM 43 N PRO A 4 16.402 5.463 0.319 1.00 21.54 N ATOM 44 CA PRO A 4 14.967 5.067 0.399 1.00 25.13 C ATOM 45 C PRO A 4 14.033 6.296 0.525 1.00 33.04 C ATOM 46 O PRO A 4 13.588 6.679 1.614 1.00 14.32 O ATOM 47 CB PRO A 4 14.912 4.140 1.646 1.00 41.20 C ATOM 48 CG PRO A 4 16.069 4.590 2.495 1.00 65.25 C ATOM 49 CD PRO A 4 17.158 4.988 1.518 1.00 62.21 C ATOM 0 HA PRO A 4 14.615 4.564 -0.502 1.00 25.13 H new ATOM 0 HB2 PRO A 4 13.966 4.243 2.177 1.00 41.20 H new ATOM 0 HB3 PRO A 4 15.008 3.091 1.366 1.00 41.20 H new ATOM 0 HG2 PRO A 4 15.786 5.429 3.131 1.00 65.25 H new ATOM 0 HG3 PRO A 4 16.406 3.790 3.154 1.00 65.25 H new ATOM 0 HD2 PRO A 4 17.795 5.773 1.926 1.00 62.21 H new ATOM 0 HD3 PRO A 4 17.806 4.146 1.275 1.00 62.21 H new ATOM 57 N LYS A 5 13.817 6.944 -0.621 1.00 72.41 N ATOM 58 CA LYS A 5 12.942 8.121 -0.797 1.00 1.32 C ATOM 59 C LYS A 5 12.159 7.958 -2.114 1.00 44.23 C ATOM 60 O LYS A 5 11.461 8.870 -2.560 1.00 72.30 O ATOM 61 CB LYS A 5 13.789 9.431 -0.850 1.00 54.35 C ATOM 62 CG LYS A 5 14.587 9.764 0.437 1.00 71.55 C ATOM 63 CD LYS A 5 15.447 11.044 0.296 1.00 41.21 C ATOM 64 CE LYS A 5 16.581 10.890 -0.734 1.00 20.44 C ATOM 65 NZ LYS A 5 17.266 12.178 -1.010 1.00 72.44 N ATOM 0 H LYS A 5 14.262 6.657 -1.493 1.00 72.41 H new ATOM 0 HA LYS A 5 12.255 8.190 0.046 1.00 1.32 H new ATOM 0 HB2 LYS A 5 14.490 9.356 -1.682 1.00 54.35 H new ATOM 0 HB3 LYS A 5 13.122 10.265 -1.069 1.00 54.35 H new ATOM 0 HG2 LYS A 5 13.892 9.888 1.268 1.00 71.55 H new ATOM 0 HG3 LYS A 5 15.234 8.923 0.686 1.00 71.55 H new ATOM 0 HD2 LYS A 5 14.807 11.876 0.003 1.00 41.21 H new ATOM 0 HD3 LYS A 5 15.875 11.297 1.266 1.00 41.21 H new ATOM 0 HE2 LYS A 5 17.308 10.165 -0.366 1.00 20.44 H new ATOM 0 HE3 LYS A 5 16.174 10.490 -1.663 1.00 20.44 H new ATOM 0 HZ1 LYS A 5 18.022 12.027 -1.708 1.00 72.44 H new ATOM 0 HZ2 LYS A 5 16.579 12.863 -1.386 1.00 72.44 H new ATOM 0 HZ3 LYS A 5 17.678 12.548 -0.129 1.00 72.44 H new ATOM 79 N ILE A 6 12.301 6.775 -2.726 1.00 74.32 N ATOM 80 CA ILE A 6 11.737 6.435 -4.046 1.00 44.20 C ATOM 81 C ILE A 6 10.367 5.754 -3.903 1.00 44.21 C ATOM 82 O ILE A 6 9.646 5.564 -4.889 1.00 32.50 O ATOM 83 CB ILE A 6 12.740 5.492 -4.819 1.00 21.21 C ATOM 84 CG1 ILE A 6 13.048 4.193 -3.988 1.00 30.21 C ATOM 85 CG2 ILE A 6 14.036 6.261 -5.157 1.00 44.33 C ATOM 86 CD1 ILE A 6 14.052 3.237 -4.623 1.00 73.22 C ATOM 0 H ILE A 6 12.824 6.005 -2.309 1.00 74.32 H new ATOM 0 HA ILE A 6 11.594 7.355 -4.612 1.00 44.20 H new ATOM 0 HB ILE A 6 12.273 5.178 -5.752 1.00 21.21 H new ATOM 0 HG12 ILE A 6 13.422 4.489 -3.008 1.00 30.21 H new ATOM 0 HG13 ILE A 6 12.114 3.656 -3.824 1.00 30.21 H new ATOM 0 HG21 ILE A 6 14.721 5.602 -5.690 1.00 44.33 H new ATOM 0 HG22 ILE A 6 13.796 7.120 -5.784 1.00 44.33 H new ATOM 0 HG23 ILE A 6 14.506 6.605 -4.236 1.00 44.33 H new ATOM 0 HD11 ILE A 6 14.195 2.374 -3.972 1.00 73.22 H new ATOM 0 HD12 ILE A 6 13.675 2.904 -5.590 1.00 73.22 H new ATOM 0 HD13 ILE A 6 15.004 3.749 -4.761 1.00 73.22 H new ATOM 98 N ASN A 7 10.035 5.381 -2.664 1.00 4.23 N ATOM 99 CA ASN A 7 8.784 4.708 -2.306 1.00 35.12 C ATOM 100 C ASN A 7 8.019 5.550 -1.266 1.00 30.14 C ATOM 101 O ASN A 7 8.529 5.843 -0.183 1.00 61.22 O ATOM 102 CB ASN A 7 9.071 3.273 -1.772 1.00 24.00 C ATOM 103 CG ASN A 7 10.075 3.201 -0.604 1.00 31.33 C ATOM 104 OD1 ASN A 7 11.013 4.000 -0.509 1.00 70.44 O ATOM 105 ND2 ASN A 7 9.890 2.242 0.294 1.00 40.10 N ATOM 0 H ASN A 7 10.644 5.543 -1.862 1.00 4.23 H new ATOM 0 HA ASN A 7 8.161 4.611 -3.195 1.00 35.12 H new ATOM 0 HB2 ASN A 7 8.130 2.826 -1.451 1.00 24.00 H new ATOM 0 HB3 ASN A 7 9.448 2.665 -2.594 1.00 24.00 H new ATOM 0 HD21 ASN A 7 10.529 2.153 1.084 1.00 40.10 H new ATOM 0 HD22 ASN A 7 9.109 1.594 0.195 1.00 40.10 H new ATOM 112 N GLU A 8 6.823 6.006 -1.653 1.00 52.40 N ATOM 113 CA GLU A 8 5.846 6.677 -0.756 1.00 72.14 C ATOM 114 C GLU A 8 4.897 5.611 -0.132 1.00 20.02 C ATOM 115 O GLU A 8 4.080 5.896 0.756 1.00 43.41 O ATOM 116 CB GLU A 8 5.090 7.743 -1.608 1.00 63.23 C ATOM 117 CG GLU A 8 4.025 8.594 -0.883 1.00 50.42 C ATOM 118 CD GLU A 8 4.550 9.370 0.334 1.00 54.30 C ATOM 119 OE1 GLU A 8 5.256 10.382 0.145 1.00 62.10 O ATOM 120 OE2 GLU A 8 4.259 8.970 1.487 1.00 30.30 O ATOM 0 H GLU A 8 6.491 5.923 -2.614 1.00 52.40 H new ATOM 0 HA GLU A 8 6.333 7.181 0.079 1.00 72.14 H new ATOM 0 HB2 GLU A 8 5.829 8.419 -2.037 1.00 63.23 H new ATOM 0 HB3 GLU A 8 4.606 7.231 -2.439 1.00 63.23 H new ATOM 0 HG2 GLU A 8 3.599 9.302 -1.593 1.00 50.42 H new ATOM 0 HG3 GLU A 8 3.215 7.941 -0.559 1.00 50.42 H new ATOM 127 N ASP A 9 5.068 4.375 -0.622 1.00 13.23 N ATOM 128 CA ASP A 9 4.332 3.166 -0.248 1.00 63.41 C ATOM 129 C ASP A 9 4.758 2.661 1.140 1.00 74.01 C ATOM 130 O ASP A 9 5.866 2.960 1.607 1.00 22.45 O ATOM 131 CB ASP A 9 4.620 2.073 -1.324 1.00 54.34 C ATOM 132 CG ASP A 9 4.697 2.659 -2.755 1.00 32.21 C ATOM 133 OD1 ASP A 9 3.654 2.889 -3.376 1.00 25.45 O ATOM 134 OD2 ASP A 9 5.814 2.974 -3.235 1.00 50.40 O ATOM 0 H ASP A 9 5.771 4.184 -1.336 1.00 13.23 H new ATOM 0 HA ASP A 9 3.266 3.390 -0.202 1.00 63.41 H new ATOM 0 HB2 ASP A 9 5.560 1.573 -1.088 1.00 54.34 H new ATOM 0 HB3 ASP A 9 3.838 1.315 -1.286 1.00 54.34 H new ATOM 139 N TRP A 10 3.870 1.887 1.794 1.00 45.44 N ATOM 140 CA TRP A 10 4.152 1.287 3.117 1.00 53.13 C ATOM 141 C TRP A 10 4.719 -0.133 2.982 1.00 75.30 C ATOM 142 O TRP A 10 4.598 -0.787 1.936 1.00 31.54 O ATOM 143 CB TRP A 10 2.900 1.298 4.039 1.00 33.35 C ATOM 144 CG TRP A 10 1.629 0.689 3.480 1.00 31.41 C ATOM 145 CD1 TRP A 10 0.626 1.356 2.840 1.00 41.41 C ATOM 146 CD2 TRP A 10 1.214 -0.693 3.529 1.00 41.35 C ATOM 147 NE1 TRP A 10 -0.401 0.494 2.542 1.00 15.01 N ATOM 148 CE2 TRP A 10 -0.054 -0.771 2.942 1.00 11.44 C ATOM 149 CE3 TRP A 10 1.792 -1.866 4.021 1.00 20.11 C ATOM 150 CZ2 TRP A 10 -0.760 -1.967 2.837 1.00 24.45 C ATOM 151 CZ3 TRP A 10 1.098 -3.057 3.906 1.00 23.03 C ATOM 152 CH2 TRP A 10 -0.167 -3.098 3.319 1.00 13.44 C ATOM 0 H TRP A 10 2.946 1.661 1.427 1.00 45.44 H new ATOM 0 HA TRP A 10 4.912 1.909 3.589 1.00 53.13 H new ATOM 0 HB2 TRP A 10 3.152 0.771 4.959 1.00 33.35 H new ATOM 0 HB3 TRP A 10 2.689 2.332 4.312 1.00 33.35 H new ATOM 0 HD1 TRP A 10 0.638 2.409 2.602 1.00 41.41 H new ATOM 0 HE1 TRP A 10 -1.280 0.753 2.095 1.00 15.01 H new ATOM 0 HE3 TRP A 10 2.767 -1.843 4.485 1.00 20.11 H new ATOM 0 HZ2 TRP A 10 -1.743 -1.998 2.390 1.00 24.45 H new ATOM 0 HZ3 TRP A 10 1.542 -3.969 4.276 1.00 23.03 H new ATOM 0 HH2 TRP A 10 -0.687 -4.042 3.245 1.00 13.44 H new ATOM 163 N LEU A 11 5.359 -0.575 4.073 1.00 72.11 N ATOM 164 CA LEU A 11 5.915 -1.913 4.229 1.00 4.35 C ATOM 165 C LEU A 11 5.033 -2.682 5.220 1.00 10.54 C ATOM 166 O LEU A 11 4.592 -2.115 6.237 1.00 74.25 O ATOM 167 CB LEU A 11 7.385 -1.825 4.745 1.00 73.40 C ATOM 168 CG LEU A 11 8.498 -1.461 3.695 1.00 73.32 C ATOM 169 CD1 LEU A 11 8.550 -2.492 2.555 1.00 54.14 C ATOM 170 CD2 LEU A 11 8.347 -0.021 3.148 1.00 41.31 C ATOM 0 H LEU A 11 5.505 0.013 4.894 1.00 72.11 H new ATOM 0 HA LEU A 11 5.931 -2.434 3.272 1.00 4.35 H new ATOM 0 HB2 LEU A 11 7.418 -1.083 5.543 1.00 73.40 H new ATOM 0 HB3 LEU A 11 7.644 -2.785 5.192 1.00 73.40 H new ATOM 0 HG LEU A 11 9.451 -1.496 4.223 1.00 73.32 H new ATOM 0 HD11 LEU A 11 9.329 -2.212 1.846 1.00 54.14 H new ATOM 0 HD12 LEU A 11 8.770 -3.477 2.965 1.00 54.14 H new ATOM 0 HD13 LEU A 11 7.587 -2.518 2.044 1.00 54.14 H new ATOM 0 HD21 LEU A 11 9.140 0.179 2.427 1.00 41.31 H new ATOM 0 HD22 LEU A 11 7.378 0.083 2.660 1.00 41.31 H new ATOM 0 HD23 LEU A 11 8.417 0.690 3.971 1.00 41.31 H new ATOM 182 N CYS A 12 4.751 -3.955 4.911 1.00 61.41 N ATOM 183 CA CYS A 12 3.918 -4.812 5.765 1.00 14.22 C ATOM 184 C CYS A 12 4.626 -5.161 7.082 1.00 52.23 C ATOM 185 O CYS A 12 5.858 -5.177 7.166 1.00 42.52 O ATOM 186 CB CYS A 12 3.541 -6.107 5.030 1.00 45.33 C ATOM 187 SG CYS A 12 2.632 -7.292 6.062 1.00 61.15 S ATOM 0 H CYS A 12 5.091 -4.417 4.068 1.00 61.41 H new ATOM 0 HA CYS A 12 3.014 -4.250 5.998 1.00 14.22 H new ATOM 0 HB2 CYS A 12 2.935 -5.857 4.159 1.00 45.33 H new ATOM 0 HB3 CYS A 12 4.450 -6.582 4.660 1.00 45.33 H new ATOM 192 N ASN A 13 3.819 -5.449 8.111 1.00 23.13 N ATOM 193 CA ASN A 13 4.310 -5.878 9.434 1.00 23.25 C ATOM 194 C ASN A 13 4.487 -7.403 9.477 1.00 12.13 C ATOM 195 O ASN A 13 5.359 -7.910 10.190 1.00 51.20 O ATOM 196 CB ASN A 13 3.360 -5.383 10.556 1.00 72.31 C ATOM 197 CG ASN A 13 1.898 -5.777 10.343 1.00 20.30 C ATOM 198 OD1 ASN A 13 1.446 -6.824 10.794 1.00 72.44 O ATOM 199 ND2 ASN A 13 1.157 -4.930 9.650 1.00 43.13 N ATOM 0 H ASN A 13 2.802 -5.392 8.053 1.00 23.13 H new ATOM 0 HA ASN A 13 5.287 -5.427 9.606 1.00 23.25 H new ATOM 0 HB2 ASN A 13 3.700 -5.785 11.511 1.00 72.31 H new ATOM 0 HB3 ASN A 13 3.428 -4.297 10.625 1.00 72.31 H new ATOM 0 HD21 ASN A 13 0.174 -5.138 9.475 1.00 43.13 H new ATOM 0 HD22 ASN A 13 1.568 -4.069 9.291 1.00 43.13 H new ATOM 206 N LYS A 14 3.651 -8.125 8.702 1.00 62.43 N ATOM 207 CA LYS A 14 3.717 -9.591 8.597 1.00 40.02 C ATOM 208 C LYS A 14 4.583 -10.021 7.396 1.00 1.25 C ATOM 209 O LYS A 14 5.742 -10.415 7.600 1.00 3.15 O ATOM 210 CB LYS A 14 2.297 -10.207 8.520 1.00 73.14 C ATOM 211 CG LYS A 14 1.441 -9.964 9.779 1.00 71.31 C ATOM 212 CD LYS A 14 0.149 -10.807 9.815 1.00 54.23 C ATOM 213 CE LYS A 14 -0.807 -10.521 8.647 1.00 62.13 C ATOM 214 NZ LYS A 14 -2.074 -11.283 8.779 1.00 44.31 N ATOM 0 H LYS A 14 2.914 -7.706 8.134 1.00 62.43 H new ATOM 0 HA LYS A 14 4.193 -9.973 9.500 1.00 40.02 H new ATOM 0 HB2 LYS A 14 1.779 -9.793 7.655 1.00 73.14 H new ATOM 0 HB3 LYS A 14 2.386 -11.281 8.355 1.00 73.14 H new ATOM 0 HG2 LYS A 14 2.037 -10.189 10.663 1.00 71.31 H new ATOM 0 HG3 LYS A 14 1.178 -8.908 9.832 1.00 71.31 H new ATOM 0 HD2 LYS A 14 0.415 -11.864 9.805 1.00 54.23 H new ATOM 0 HD3 LYS A 14 -0.372 -10.618 10.754 1.00 54.23 H new ATOM 0 HE2 LYS A 14 -1.026 -9.454 8.608 1.00 62.13 H new ATOM 0 HE3 LYS A 14 -0.321 -10.781 7.706 1.00 62.13 H new ATOM 0 HZ1 LYS A 14 -2.695 -11.066 7.974 1.00 44.31 H new ATOM 0 HZ2 LYS A 14 -1.867 -12.302 8.791 1.00 44.31 H new ATOM 0 HZ3 LYS A 14 -2.549 -11.016 9.665 1.00 44.31 H new ATOM 228 N CYS A 15 4.053 -9.920 6.137 1.00 55.11 N ATOM 229 CA CYS A 15 4.765 -10.425 4.948 1.00 13.01 C ATOM 230 C CYS A 15 5.964 -9.529 4.567 1.00 62.10 C ATOM 231 O CYS A 15 6.829 -9.949 3.795 1.00 10.43 O ATOM 232 CB CYS A 15 3.787 -10.568 3.774 1.00 11.30 C ATOM 233 SG CYS A 15 2.918 -9.044 3.333 1.00 32.14 S ATOM 0 H CYS A 15 3.147 -9.497 5.935 1.00 55.11 H new ATOM 0 HA CYS A 15 5.172 -11.407 5.191 1.00 13.01 H new ATOM 0 HB2 CYS A 15 4.335 -10.924 2.902 1.00 11.30 H new ATOM 0 HB3 CYS A 15 3.051 -11.333 4.022 1.00 11.30 H new ATOM 238 N GLY A 16 6.002 -8.300 5.124 1.00 5.30 N ATOM 239 CA GLY A 16 7.116 -7.368 4.926 1.00 12.21 C ATOM 240 C GLY A 16 7.195 -6.784 3.521 1.00 44.52 C ATOM 241 O GLY A 16 8.223 -6.200 3.161 1.00 74.43 O ATOM 0 H GLY A 16 5.260 -7.933 5.721 1.00 5.30 H new ATOM 0 HA2 GLY A 16 7.025 -6.552 5.643 1.00 12.21 H new ATOM 0 HA3 GLY A 16 8.051 -7.883 5.147 1.00 12.21 H new ATOM 245 N VAL A 17 6.098 -6.909 2.745 1.00 20.32 N ATOM 246 CA VAL A 17 6.074 -6.542 1.311 1.00 75.33 C ATOM 247 C VAL A 17 6.008 -5.021 1.086 1.00 42.24 C ATOM 248 O VAL A 17 5.697 -4.253 1.997 1.00 62.04 O ATOM 249 CB VAL A 17 4.889 -7.239 0.544 1.00 41.22 C ATOM 250 CG1 VAL A 17 5.012 -8.775 0.618 1.00 72.41 C ATOM 251 CG2 VAL A 17 3.509 -6.750 1.052 1.00 43.03 C ATOM 0 H VAL A 17 5.207 -7.265 3.092 1.00 20.32 H new ATOM 0 HA VAL A 17 7.019 -6.903 0.905 1.00 75.33 H new ATOM 0 HB VAL A 17 4.960 -6.951 -0.505 1.00 41.22 H new ATOM 0 HG11 VAL A 17 4.182 -9.233 0.081 1.00 72.41 H new ATOM 0 HG12 VAL A 17 5.953 -9.087 0.165 1.00 72.41 H new ATOM 0 HG13 VAL A 17 4.988 -9.092 1.661 1.00 72.41 H new ATOM 0 HG21 VAL A 17 2.718 -7.255 0.498 1.00 43.03 H new ATOM 0 HG22 VAL A 17 3.410 -6.978 2.113 1.00 43.03 H new ATOM 0 HG23 VAL A 17 3.427 -5.673 0.903 1.00 43.03 H new ATOM 261 N GLN A 18 6.282 -4.621 -0.165 1.00 72.24 N ATOM 262 CA GLN A 18 6.314 -3.219 -0.609 1.00 22.33 C ATOM 263 C GLN A 18 5.190 -3.045 -1.650 1.00 41.35 C ATOM 264 O GLN A 18 5.284 -3.575 -2.765 1.00 73.41 O ATOM 265 CB GLN A 18 7.739 -2.928 -1.194 1.00 64.55 C ATOM 266 CG GLN A 18 8.128 -1.435 -1.361 1.00 23.31 C ATOM 267 CD GLN A 18 7.462 -0.700 -2.534 1.00 50.14 C ATOM 268 OE1 GLN A 18 7.242 0.498 -2.467 1.00 34.34 O ATOM 269 NE2 GLN A 18 7.178 -1.394 -3.632 1.00 34.53 N ATOM 0 H GLN A 18 6.493 -5.280 -0.915 1.00 72.24 H new ATOM 0 HA GLN A 18 6.142 -2.509 0.200 1.00 22.33 H new ATOM 0 HB2 GLN A 18 8.477 -3.402 -0.547 1.00 64.55 H new ATOM 0 HB3 GLN A 18 7.813 -3.411 -2.169 1.00 64.55 H new ATOM 0 HG2 GLN A 18 7.880 -0.909 -0.439 1.00 23.31 H new ATOM 0 HG3 GLN A 18 9.209 -1.372 -1.484 1.00 23.31 H new ATOM 0 HE21 GLN A 18 7.370 -2.395 -3.667 1.00 34.53 H new ATOM 0 HE22 GLN A 18 6.768 -0.925 -4.440 1.00 34.53 H new ATOM 278 N ASN A 19 4.126 -2.324 -1.266 1.00 51.10 N ATOM 279 CA ASN A 19 2.866 -2.254 -2.043 1.00 74.43 C ATOM 280 C ASN A 19 2.851 -1.025 -2.992 1.00 1.42 C ATOM 281 O ASN A 19 3.908 -0.513 -3.359 1.00 4.00 O ATOM 282 CB ASN A 19 1.667 -2.217 -1.050 1.00 64.44 C ATOM 283 CG ASN A 19 1.536 -0.891 -0.290 1.00 2.12 C ATOM 284 OD1 ASN A 19 2.518 -0.227 0.034 1.00 11.23 O ATOM 285 ND2 ASN A 19 0.315 -0.479 -0.030 1.00 42.24 N ATOM 0 H ASN A 19 4.108 -1.771 -0.409 1.00 51.10 H new ATOM 0 HA ASN A 19 2.785 -3.137 -2.677 1.00 74.43 H new ATOM 0 HB2 ASN A 19 0.745 -2.402 -1.601 1.00 64.44 H new ATOM 0 HB3 ASN A 19 1.777 -3.028 -0.331 1.00 64.44 H new ATOM 0 HD21 ASN A 19 0.168 0.409 0.450 1.00 42.24 H new ATOM 0 HD22 ASN A 19 -0.485 -1.047 -0.309 1.00 42.24 H new ATOM 292 N PHE A 20 1.633 -0.593 -3.422 1.00 50.12 N ATOM 293 CA PHE A 20 1.430 0.631 -4.229 1.00 72.43 C ATOM 294 C PHE A 20 0.745 1.739 -3.377 1.00 60.11 C ATOM 295 O PHE A 20 -0.060 2.525 -3.890 1.00 0.40 O ATOM 296 CB PHE A 20 0.619 0.302 -5.515 1.00 52.32 C ATOM 297 CG PHE A 20 0.609 1.437 -6.552 1.00 52.01 C ATOM 298 CD1 PHE A 20 1.810 1.944 -7.057 1.00 74.11 C ATOM 299 CD2 PHE A 20 -0.587 1.996 -7.016 1.00 20.12 C ATOM 300 CE1 PHE A 20 1.816 2.979 -7.979 1.00 23.12 C ATOM 301 CE2 PHE A 20 -0.577 3.027 -7.937 1.00 61.03 C ATOM 302 CZ PHE A 20 0.622 3.514 -8.422 1.00 14.31 C ATOM 0 H PHE A 20 0.766 -1.089 -3.215 1.00 50.12 H new ATOM 0 HA PHE A 20 2.401 1.016 -4.542 1.00 72.43 H new ATOM 0 HB2 PHE A 20 1.035 -0.594 -5.976 1.00 52.32 H new ATOM 0 HB3 PHE A 20 -0.409 0.069 -5.235 1.00 52.32 H new ATOM 0 HD1 PHE A 20 2.747 1.523 -6.724 1.00 74.11 H new ATOM 0 HD2 PHE A 20 -1.530 1.617 -6.650 1.00 20.12 H new ATOM 0 HE1 PHE A 20 2.753 3.367 -8.351 1.00 23.12 H new ATOM 0 HE2 PHE A 20 -1.509 3.453 -8.278 1.00 61.03 H new ATOM 0 HZ PHE A 20 0.625 4.314 -9.148 1.00 14.31 H new ATOM 312 N LYS A 21 1.150 1.826 -2.090 1.00 34.10 N ATOM 313 CA LYS A 21 0.581 2.737 -1.068 1.00 40.33 C ATOM 314 C LYS A 21 -0.957 2.623 -0.884 1.00 11.33 C ATOM 315 O LYS A 21 -1.429 2.129 0.149 1.00 5.34 O ATOM 316 CB LYS A 21 0.987 4.204 -1.349 1.00 60.20 C ATOM 317 CG LYS A 21 0.694 5.145 -0.174 1.00 61.20 C ATOM 318 CD LYS A 21 0.968 6.621 -0.512 1.00 64.50 C ATOM 319 CE LYS A 21 0.768 7.540 0.699 1.00 73.24 C ATOM 320 NZ LYS A 21 1.678 7.197 1.825 1.00 64.13 N ATOM 0 H LYS A 21 1.905 1.247 -1.721 1.00 34.10 H new ATOM 0 HA LYS A 21 1.014 2.410 -0.122 1.00 40.33 H new ATOM 0 HB2 LYS A 21 2.051 4.242 -1.581 1.00 60.20 H new ATOM 0 HB3 LYS A 21 0.456 4.559 -2.232 1.00 60.20 H new ATOM 0 HG2 LYS A 21 -0.348 5.033 0.125 1.00 61.20 H new ATOM 0 HG3 LYS A 21 1.304 4.853 0.681 1.00 61.20 H new ATOM 0 HD2 LYS A 21 1.989 6.724 -0.879 1.00 64.50 H new ATOM 0 HD3 LYS A 21 0.306 6.936 -1.318 1.00 64.50 H new ATOM 0 HE2 LYS A 21 0.938 8.574 0.399 1.00 73.24 H new ATOM 0 HE3 LYS A 21 -0.266 7.472 1.037 1.00 73.24 H new ATOM 0 HZ1 LYS A 21 1.962 8.067 2.319 1.00 64.13 H new ATOM 0 HZ2 LYS A 21 1.186 6.566 2.489 1.00 64.13 H new ATOM 0 HZ3 LYS A 21 2.523 6.718 1.455 1.00 64.13 H new ATOM 334 N ARG A 22 -1.710 3.118 -1.898 1.00 23.02 N ATOM 335 CA ARG A 22 -3.192 3.192 -1.934 1.00 32.43 C ATOM 336 C ARG A 22 -3.879 1.853 -1.584 1.00 22.42 C ATOM 337 O ARG A 22 -5.052 1.836 -1.180 1.00 41.13 O ATOM 338 CB ARG A 22 -3.647 3.671 -3.347 1.00 63.23 C ATOM 339 CG ARG A 22 -5.065 4.289 -3.402 1.00 63.30 C ATOM 340 CD ARG A 22 -5.170 5.578 -2.560 1.00 12.42 C ATOM 341 NE ARG A 22 -6.501 6.205 -2.632 1.00 52.15 N ATOM 342 CZ ARG A 22 -6.764 7.487 -2.331 1.00 31.34 C ATOM 343 NH1 ARG A 22 -5.798 8.306 -1.932 1.00 13.24 N ATOM 344 NH2 ARG A 22 -8.002 7.939 -2.414 1.00 5.33 N ATOM 0 H ARG A 22 -1.284 3.491 -2.746 1.00 23.02 H new ATOM 0 HA ARG A 22 -3.498 3.904 -1.168 1.00 32.43 H new ATOM 0 HB2 ARG A 22 -2.931 4.408 -3.712 1.00 63.23 H new ATOM 0 HB3 ARG A 22 -3.609 2.823 -4.031 1.00 63.23 H new ATOM 0 HG2 ARG A 22 -5.323 4.511 -4.437 1.00 63.30 H new ATOM 0 HG3 ARG A 22 -5.791 3.561 -3.041 1.00 63.30 H new ATOM 0 HD2 ARG A 22 -4.939 5.346 -1.520 1.00 12.42 H new ATOM 0 HD3 ARG A 22 -4.420 6.291 -2.902 1.00 12.42 H new ATOM 0 HE ARG A 22 -7.282 5.622 -2.933 1.00 52.15 H new ATOM 0 HH11 ARG A 22 -4.841 7.964 -1.851 1.00 13.24 H new ATOM 0 HH12 ARG A 22 -6.013 9.277 -1.707 1.00 13.24 H new ATOM 0 HH21 ARG A 22 -8.754 7.315 -2.706 1.00 5.33 H new ATOM 0 HH22 ARG A 22 -8.206 8.912 -2.186 1.00 5.33 H new ATOM 358 N ARG A 23 -3.150 0.738 -1.796 1.00 62.02 N ATOM 359 CA ARG A 23 -3.547 -0.596 -1.325 1.00 51.54 C ATOM 360 C ARG A 23 -3.820 -0.546 0.187 1.00 11.15 C ATOM 361 O ARG A 23 -2.893 -0.372 0.980 1.00 23.31 O ATOM 362 CB ARG A 23 -2.434 -1.630 -1.635 1.00 35.41 C ATOM 363 CG ARG A 23 -2.156 -1.861 -3.131 1.00 63.21 C ATOM 364 CD ARG A 23 -3.334 -2.531 -3.859 1.00 72.34 C ATOM 365 NE ARG A 23 -2.997 -2.839 -5.265 1.00 34.45 N ATOM 366 CZ ARG A 23 -2.786 -4.068 -5.761 1.00 44.33 C ATOM 367 NH1 ARG A 23 -2.878 -5.144 -4.988 1.00 52.30 N ATOM 368 NH2 ARG A 23 -2.439 -4.211 -7.031 1.00 23.32 N ATOM 0 H ARG A 23 -2.265 0.743 -2.302 1.00 62.02 H new ATOM 0 HA ARG A 23 -4.455 -0.903 -1.844 1.00 51.54 H new ATOM 0 HB2 ARG A 23 -1.511 -1.302 -1.156 1.00 35.41 H new ATOM 0 HB3 ARG A 23 -2.708 -2.582 -1.181 1.00 35.41 H new ATOM 0 HG2 ARG A 23 -1.937 -0.905 -3.607 1.00 63.21 H new ATOM 0 HG3 ARG A 23 -1.267 -2.482 -3.239 1.00 63.21 H new ATOM 0 HD2 ARG A 23 -3.609 -3.449 -3.340 1.00 72.34 H new ATOM 0 HD3 ARG A 23 -4.203 -1.874 -3.828 1.00 72.34 H new ATOM 0 HE ARG A 23 -2.918 -2.053 -5.911 1.00 34.45 H new ATOM 0 HH11 ARG A 23 -3.112 -5.044 -4.000 1.00 52.30 H new ATOM 0 HH12 ARG A 23 -2.714 -6.070 -5.382 1.00 52.30 H new ATOM 0 HH21 ARG A 23 -2.333 -3.390 -7.626 1.00 23.32 H new ATOM 0 HH22 ARG A 23 -2.277 -5.143 -7.414 1.00 23.32 H new ATOM 382 N GLU A 24 -5.109 -0.641 0.545 1.00 10.42 N ATOM 383 CA GLU A 24 -5.582 -0.607 1.944 1.00 51.01 C ATOM 384 C GLU A 24 -5.114 -1.857 2.711 1.00 32.33 C ATOM 385 O GLU A 24 -4.989 -1.847 3.933 1.00 11.24 O ATOM 386 CB GLU A 24 -7.134 -0.500 1.963 1.00 43.21 C ATOM 387 CG GLU A 24 -7.763 -0.219 3.347 1.00 30.41 C ATOM 388 CD GLU A 24 -7.286 1.107 3.969 1.00 22.15 C ATOM 389 OE1 GLU A 24 -7.681 2.180 3.471 1.00 13.24 O ATOM 390 OE2 GLU A 24 -6.505 1.088 4.940 1.00 54.53 O ATOM 0 H GLU A 24 -5.864 -0.745 -0.133 1.00 10.42 H new ATOM 0 HA GLU A 24 -5.157 0.265 2.441 1.00 51.01 H new ATOM 0 HB2 GLU A 24 -7.435 0.293 1.278 1.00 43.21 H new ATOM 0 HB3 GLU A 24 -7.550 -1.430 1.576 1.00 43.21 H new ATOM 0 HG2 GLU A 24 -8.848 -0.198 3.249 1.00 30.41 H new ATOM 0 HG3 GLU A 24 -7.520 -1.039 4.023 1.00 30.41 H new ATOM 397 N LYS A 25 -4.886 -2.935 1.956 1.00 43.42 N ATOM 398 CA LYS A 25 -4.318 -4.190 2.463 1.00 40.24 C ATOM 399 C LYS A 25 -3.034 -4.521 1.694 1.00 52.20 C ATOM 400 O LYS A 25 -2.704 -3.857 0.705 1.00 62.42 O ATOM 401 CB LYS A 25 -5.325 -5.351 2.274 1.00 50.03 C ATOM 402 CG LYS A 25 -6.698 -5.165 2.942 1.00 54.24 C ATOM 403 CD LYS A 25 -7.640 -6.358 2.652 1.00 12.44 C ATOM 404 CE LYS A 25 -9.017 -6.194 3.297 1.00 2.42 C ATOM 405 NZ LYS A 25 -9.903 -7.359 3.027 1.00 51.01 N ATOM 0 H LYS A 25 -5.094 -2.962 0.958 1.00 43.42 H new ATOM 0 HA LYS A 25 -4.099 -4.069 3.524 1.00 40.24 H new ATOM 0 HB2 LYS A 25 -5.480 -5.502 1.206 1.00 50.03 H new ATOM 0 HB3 LYS A 25 -4.874 -6.264 2.663 1.00 50.03 H new ATOM 0 HG2 LYS A 25 -6.568 -5.057 4.019 1.00 54.24 H new ATOM 0 HG3 LYS A 25 -7.156 -4.243 2.583 1.00 54.24 H new ATOM 0 HD2 LYS A 25 -7.759 -6.468 1.574 1.00 12.44 H new ATOM 0 HD3 LYS A 25 -7.180 -7.276 3.017 1.00 12.44 H new ATOM 0 HE2 LYS A 25 -8.900 -6.069 4.374 1.00 2.42 H new ATOM 0 HE3 LYS A 25 -9.488 -5.286 2.920 1.00 2.42 H new ATOM 0 HZ1 LYS A 25 -10.826 -7.206 3.482 1.00 51.01 H new ATOM 0 HZ2 LYS A 25 -10.036 -7.463 2.001 1.00 51.01 H new ATOM 0 HZ3 LYS A 25 -9.467 -8.223 3.409 1.00 51.01 H new ATOM 419 N CYS A 26 -2.313 -5.553 2.155 1.00 13.13 N ATOM 420 CA CYS A 26 -1.229 -6.171 1.365 1.00 5.24 C ATOM 421 C CYS A 26 -1.820 -6.873 0.132 1.00 32.11 C ATOM 422 O CYS A 26 -2.882 -7.501 0.224 1.00 64.52 O ATOM 423 CB CYS A 26 -0.436 -7.185 2.209 1.00 23.22 C ATOM 424 SG CYS A 26 0.805 -6.426 3.279 1.00 2.31 S ATOM 0 H CYS A 26 -2.458 -5.980 3.070 1.00 13.13 H new ATOM 0 HA CYS A 26 -0.547 -5.383 1.047 1.00 5.24 H new ATOM 0 HB2 CYS A 26 -1.132 -7.756 2.823 1.00 23.22 H new ATOM 0 HB3 CYS A 26 0.056 -7.893 1.542 1.00 23.22 H new ATOM 0 HG CYS A 26 1.608 -7.343 3.731 1.00 2.31 H new ATOM 429 N PHE A 27 -1.085 -6.821 -0.991 1.00 32.04 N ATOM 430 CA PHE A 27 -1.516 -7.375 -2.299 1.00 1.31 C ATOM 431 C PHE A 27 -1.484 -8.927 -2.346 1.00 75.20 C ATOM 432 O PHE A 27 -1.714 -9.523 -3.409 1.00 21.32 O ATOM 433 CB PHE A 27 -0.641 -6.766 -3.437 1.00 15.22 C ATOM 434 CG PHE A 27 0.879 -6.909 -3.264 1.00 40.51 C ATOM 435 CD1 PHE A 27 1.541 -8.084 -3.622 1.00 71.44 C ATOM 436 CD2 PHE A 27 1.644 -5.858 -2.759 1.00 42.20 C ATOM 437 CE1 PHE A 27 2.908 -8.201 -3.482 1.00 53.23 C ATOM 438 CE2 PHE A 27 3.010 -5.980 -2.619 1.00 31.23 C ATOM 439 CZ PHE A 27 3.642 -7.151 -2.978 1.00 3.25 C ATOM 0 H PHE A 27 -0.162 -6.389 -1.023 1.00 32.04 H new ATOM 0 HA PHE A 27 -2.559 -7.093 -2.444 1.00 1.31 H new ATOM 0 HB2 PHE A 27 -0.926 -7.235 -4.379 1.00 15.22 H new ATOM 0 HB3 PHE A 27 -0.879 -5.706 -3.524 1.00 15.22 H new ATOM 0 HD1 PHE A 27 0.974 -8.915 -4.015 1.00 71.44 H new ATOM 0 HD2 PHE A 27 1.160 -4.936 -2.474 1.00 42.20 H new ATOM 0 HE1 PHE A 27 3.403 -9.117 -3.768 1.00 53.23 H new ATOM 0 HE2 PHE A 27 3.587 -5.155 -2.227 1.00 31.23 H new ATOM 0 HZ PHE A 27 4.712 -7.245 -2.864 1.00 3.25 H new ATOM 449 N LYS A 28 -1.205 -9.570 -1.192 1.00 42.44 N ATOM 450 CA LYS A 28 -1.045 -11.021 -1.099 1.00 51.20 C ATOM 451 C LYS A 28 -1.423 -11.530 0.308 1.00 62.23 C ATOM 452 O LYS A 28 -2.119 -12.542 0.431 1.00 1.14 O ATOM 453 CB LYS A 28 0.413 -11.401 -1.521 1.00 1.34 C ATOM 454 CG LYS A 28 1.563 -10.585 -0.844 1.00 54.33 C ATOM 455 CD LYS A 28 2.066 -11.180 0.486 1.00 72.24 C ATOM 456 CE LYS A 28 2.665 -12.589 0.325 1.00 1.04 C ATOM 457 NZ LYS A 28 3.166 -13.126 1.611 1.00 51.34 N ATOM 0 H LYS A 28 -1.086 -9.088 -0.301 1.00 42.44 H new ATOM 0 HA LYS A 28 -1.730 -11.518 -1.785 1.00 51.20 H new ATOM 0 HB2 LYS A 28 0.568 -12.458 -1.303 1.00 1.34 H new ATOM 0 HB3 LYS A 28 0.499 -11.283 -2.601 1.00 1.34 H new ATOM 0 HG2 LYS A 28 2.401 -10.517 -1.538 1.00 54.33 H new ATOM 0 HG3 LYS A 28 1.214 -9.568 -0.664 1.00 54.33 H new ATOM 0 HD2 LYS A 28 2.819 -10.517 0.913 1.00 72.24 H new ATOM 0 HD3 LYS A 28 1.239 -11.221 1.195 1.00 72.24 H new ATOM 0 HE2 LYS A 28 1.908 -13.261 -0.079 1.00 1.04 H new ATOM 0 HE3 LYS A 28 3.481 -12.556 -0.397 1.00 1.04 H new ATOM 0 HZ1 LYS A 28 3.179 -14.165 1.572 1.00 51.34 H new ATOM 0 HZ2 LYS A 28 4.129 -12.774 1.783 1.00 51.34 H new ATOM 0 HZ3 LYS A 28 2.542 -12.817 2.383 1.00 51.34 H new ATOM 471 N CYS A 29 -0.946 -10.835 1.368 1.00 51.14 N ATOM 472 CA CYS A 29 -1.205 -11.235 2.752 1.00 43.31 C ATOM 473 C CYS A 29 -2.535 -10.665 3.290 1.00 22.15 C ATOM 474 O CYS A 29 -3.198 -11.316 4.108 1.00 64.30 O ATOM 475 CB CYS A 29 -0.022 -10.792 3.607 1.00 2.43 C ATOM 476 SG CYS A 29 -0.212 -11.154 5.376 1.00 14.43 S ATOM 0 H CYS A 29 -0.378 -9.992 1.279 1.00 51.14 H new ATOM 0 HA CYS A 29 -1.311 -12.319 2.794 1.00 43.31 H new ATOM 0 HB2 CYS A 29 0.881 -11.282 3.241 1.00 2.43 H new ATOM 0 HB3 CYS A 29 0.123 -9.719 3.480 1.00 2.43 H new ATOM 0 HG CYS A 29 -1.466 -11.372 5.642 1.00 14.43 H new ATOM 481 N GLY A 30 -2.927 -9.464 2.817 1.00 1.52 N ATOM 482 CA GLY A 30 -4.196 -8.840 3.205 1.00 42.31 C ATOM 483 C GLY A 30 -4.213 -8.282 4.628 1.00 65.05 C ATOM 484 O GLY A 30 -5.267 -8.286 5.274 1.00 61.45 O ATOM 0 H GLY A 30 -2.375 -8.909 2.163 1.00 1.52 H new ATOM 0 HA2 GLY A 30 -4.418 -8.032 2.508 1.00 42.31 H new ATOM 0 HA3 GLY A 30 -4.994 -9.575 3.106 1.00 42.31 H new ATOM 488 N VAL A 31 -3.048 -7.804 5.125 1.00 33.11 N ATOM 489 CA VAL A 31 -2.982 -7.115 6.434 1.00 55.22 C ATOM 490 C VAL A 31 -3.476 -5.653 6.266 1.00 53.10 C ATOM 491 O VAL A 31 -3.088 -4.991 5.296 1.00 21.13 O ATOM 492 CB VAL A 31 -1.531 -7.144 7.065 1.00 24.14 C ATOM 493 CG1 VAL A 31 -0.506 -6.339 6.237 1.00 63.22 C ATOM 494 CG2 VAL A 31 -1.541 -6.674 8.540 1.00 42.24 C ATOM 0 H VAL A 31 -2.151 -7.882 4.645 1.00 33.11 H new ATOM 0 HA VAL A 31 -3.630 -7.651 7.128 1.00 55.22 H new ATOM 0 HB VAL A 31 -1.210 -8.186 7.043 1.00 24.14 H new ATOM 0 HG11 VAL A 31 0.472 -6.393 6.716 1.00 63.22 H new ATOM 0 HG12 VAL A 31 -0.442 -6.757 5.232 1.00 63.22 H new ATOM 0 HG13 VAL A 31 -0.824 -5.298 6.178 1.00 63.22 H new ATOM 0 HG21 VAL A 31 -0.527 -6.707 8.939 1.00 42.24 H new ATOM 0 HG22 VAL A 31 -1.919 -5.653 8.594 1.00 42.24 H new ATOM 0 HG23 VAL A 31 -2.184 -7.330 9.127 1.00 42.24 H new ATOM 504 N PRO A 32 -4.394 -5.146 7.153 1.00 32.33 N ATOM 505 CA PRO A 32 -4.867 -3.745 7.078 1.00 21.24 C ATOM 506 C PRO A 32 -3.725 -2.712 7.264 1.00 43.25 C ATOM 507 O PRO A 32 -2.817 -2.909 8.092 1.00 32.43 O ATOM 508 CB PRO A 32 -5.924 -3.651 8.219 1.00 1.14 C ATOM 509 CG PRO A 32 -5.607 -4.793 9.140 1.00 72.41 C ATOM 510 CD PRO A 32 -5.092 -5.897 8.242 1.00 45.43 C ATOM 0 HA PRO A 32 -5.277 -3.506 6.097 1.00 21.24 H new ATOM 0 HB2 PRO A 32 -5.859 -2.695 8.739 1.00 1.14 H new ATOM 0 HB3 PRO A 32 -6.937 -3.731 7.825 1.00 1.14 H new ATOM 0 HG2 PRO A 32 -4.859 -4.506 9.880 1.00 72.41 H new ATOM 0 HG3 PRO A 32 -6.492 -5.113 9.689 1.00 72.41 H new ATOM 0 HD2 PRO A 32 -4.412 -6.564 8.772 1.00 45.43 H new ATOM 0 HD3 PRO A 32 -5.903 -6.512 7.852 1.00 45.43 H new ATOM 518 N LYS A 33 -3.809 -1.606 6.493 1.00 72.45 N ATOM 519 CA LYS A 33 -2.840 -0.489 6.546 1.00 14.31 C ATOM 520 C LYS A 33 -2.858 0.211 7.924 1.00 44.22 C ATOM 521 O LYS A 33 -1.888 0.851 8.301 1.00 33.33 O ATOM 522 CB LYS A 33 -3.113 0.551 5.418 1.00 41.11 C ATOM 523 CG LYS A 33 -2.009 1.628 5.293 1.00 21.52 C ATOM 524 CD LYS A 33 -2.306 2.763 4.283 1.00 22.13 C ATOM 525 CE LYS A 33 -3.374 3.765 4.768 1.00 33.22 C ATOM 526 NZ LYS A 33 -4.760 3.252 4.627 1.00 72.52 N ATOM 0 H LYS A 33 -4.555 -1.462 5.813 1.00 72.45 H new ATOM 0 HA LYS A 33 -1.850 -0.919 6.391 1.00 14.31 H new ATOM 0 HB2 LYS A 33 -3.208 0.027 4.467 1.00 41.11 H new ATOM 0 HB3 LYS A 33 -4.068 1.041 5.609 1.00 41.11 H new ATOM 0 HG2 LYS A 33 -1.844 2.071 6.275 1.00 21.52 H new ATOM 0 HG3 LYS A 33 -1.079 1.140 5.003 1.00 21.52 H new ATOM 0 HD2 LYS A 33 -1.382 3.303 4.076 1.00 22.13 H new ATOM 0 HD3 LYS A 33 -2.635 2.322 3.342 1.00 22.13 H new ATOM 0 HE2 LYS A 33 -3.187 4.008 5.814 1.00 33.22 H new ATOM 0 HE3 LYS A 33 -3.277 4.692 4.203 1.00 33.22 H new ATOM 0 HZ1 LYS A 33 -5.350 3.970 4.160 1.00 72.52 H new ATOM 0 HZ2 LYS A 33 -4.752 2.384 4.054 1.00 72.52 H new ATOM 0 HZ3 LYS A 33 -5.150 3.043 5.568 1.00 72.52 H new ATOM 540 N SER A 34 -3.964 0.061 8.671 1.00 4.32 N ATOM 541 CA SER A 34 -4.125 0.654 10.014 1.00 55.15 C ATOM 542 C SER A 34 -3.064 0.122 11.013 1.00 14.22 C ATOM 543 O SER A 34 -2.713 0.805 11.984 1.00 54.32 O ATOM 544 CB SER A 34 -5.553 0.358 10.528 1.00 34.13 C ATOM 545 OG SER A 34 -5.824 1.013 11.761 1.00 11.32 O ATOM 0 H SER A 34 -4.775 -0.475 8.362 1.00 4.32 H new ATOM 0 HA SER A 34 -3.975 1.731 9.937 1.00 55.15 H new ATOM 0 HB2 SER A 34 -6.280 0.677 9.781 1.00 34.13 H new ATOM 0 HB3 SER A 34 -5.677 -0.718 10.654 1.00 34.13 H new ATOM 0 HG SER A 34 -6.736 0.801 12.050 1.00 11.32 H new ATOM 551 N GLU A 35 -2.562 -1.104 10.752 1.00 62.33 N ATOM 552 CA GLU A 35 -1.579 -1.793 11.616 1.00 40.14 C ATOM 553 C GLU A 35 -0.235 -2.004 10.884 1.00 22.52 C ATOM 554 O GLU A 35 0.733 -2.499 11.475 1.00 11.12 O ATOM 555 CB GLU A 35 -2.190 -3.128 12.112 1.00 74.11 C ATOM 556 CG GLU A 35 -3.540 -2.942 12.838 1.00 1.41 C ATOM 557 CD GLU A 35 -4.098 -4.231 13.441 1.00 12.21 C ATOM 558 OE1 GLU A 35 -3.705 -4.591 14.566 1.00 21.23 O ATOM 559 OE2 GLU A 35 -4.920 -4.902 12.782 1.00 44.14 O ATOM 0 H GLU A 35 -2.829 -1.647 9.931 1.00 62.33 H new ATOM 0 HA GLU A 35 -1.357 -1.169 12.482 1.00 40.14 H new ATOM 0 HB2 GLU A 35 -2.330 -3.795 11.261 1.00 74.11 H new ATOM 0 HB3 GLU A 35 -1.486 -3.615 12.786 1.00 74.11 H new ATOM 0 HG2 GLU A 35 -3.417 -2.204 13.631 1.00 1.41 H new ATOM 0 HG3 GLU A 35 -4.267 -2.536 12.135 1.00 1.41 H new ATOM 566 N ALA A 36 -0.190 -1.638 9.584 1.00 21.34 N ATOM 567 CA ALA A 36 1.067 -1.546 8.802 1.00 12.13 C ATOM 568 C ALA A 36 1.719 -0.172 9.042 1.00 61.42 C ATOM 569 O ALA A 36 2.947 -0.037 9.084 1.00 2.34 O ATOM 570 CB ALA A 36 0.777 -1.778 7.319 1.00 21.11 C ATOM 0 H ALA A 36 -1.022 -1.398 9.046 1.00 21.34 H new ATOM 0 HA ALA A 36 1.765 -2.317 9.128 1.00 12.13 H new ATOM 0 HB1 ALA A 36 1.705 -1.709 6.752 1.00 21.11 H new ATOM 0 HB2 ALA A 36 0.342 -2.768 7.184 1.00 21.11 H new ATOM 0 HB3 ALA A 36 0.077 -1.023 6.963 1.00 21.11 H new ATOM 576 N GLU A 37 0.851 0.835 9.202 1.00 14.55 N ATOM 577 CA GLU A 37 1.199 2.156 9.731 1.00 51.00 C ATOM 578 C GLU A 37 1.183 2.084 11.272 1.00 60.14 C ATOM 579 O GLU A 37 1.182 0.979 11.847 1.00 1.25 O ATOM 580 CB GLU A 37 0.174 3.209 9.208 1.00 43.04 C ATOM 581 CG GLU A 37 0.241 3.471 7.686 1.00 12.53 C ATOM 582 CD GLU A 37 1.591 4.054 7.242 1.00 35.51 C ATOM 583 OE1 GLU A 37 1.937 5.166 7.691 1.00 62.12 O ATOM 584 OE2 GLU A 37 2.310 3.420 6.452 1.00 61.20 O ATOM 0 H GLU A 37 -0.136 0.750 8.961 1.00 14.55 H new ATOM 0 HA GLU A 37 2.193 2.456 9.399 1.00 51.00 H new ATOM 0 HB2 GLU A 37 -0.832 2.875 9.462 1.00 43.04 H new ATOM 0 HB3 GLU A 37 0.339 4.150 9.733 1.00 43.04 H new ATOM 0 HG2 GLU A 37 0.060 2.538 7.153 1.00 12.53 H new ATOM 0 HG3 GLU A 37 -0.557 4.158 7.405 1.00 12.53 H new ATOM 591 N GLN A 38 1.191 3.248 11.946 1.00 25.01 N ATOM 592 CA GLN A 38 1.062 3.301 13.402 1.00 4.33 C ATOM 593 C GLN A 38 -0.364 2.876 13.817 1.00 10.31 C ATOM 594 O GLN A 38 -1.359 3.380 13.261 1.00 61.04 O ATOM 595 CB GLN A 38 1.416 4.712 13.956 1.00 5.44 C ATOM 596 CG GLN A 38 0.492 5.868 13.509 1.00 41.05 C ATOM 597 CD GLN A 38 0.832 7.191 14.195 1.00 75.15 C ATOM 598 OE1 GLN A 38 1.608 7.996 13.681 1.00 13.11 O ATOM 599 NE2 GLN A 38 0.279 7.412 15.376 1.00 4.42 N ATOM 0 H GLN A 38 1.286 4.161 11.500 1.00 25.01 H new ATOM 0 HA GLN A 38 1.776 2.602 13.838 1.00 4.33 H new ATOM 0 HB2 GLN A 38 1.406 4.666 15.045 1.00 5.44 H new ATOM 0 HB3 GLN A 38 2.436 4.952 13.657 1.00 5.44 H new ATOM 0 HG2 GLN A 38 0.569 5.993 12.429 1.00 41.05 H new ATOM 0 HG3 GLN A 38 -0.543 5.606 13.727 1.00 41.05 H new ATOM 0 HE21 GLN A 38 -0.361 6.726 15.776 1.00 4.42 H new ATOM 0 HE22 GLN A 38 0.492 8.269 15.887 1.00 4.42 H new ATOM 608 N LYS A 39 -0.452 1.891 14.728 1.00 41.02 N ATOM 609 CA LYS A 39 -1.722 1.502 15.355 1.00 31.20 C ATOM 610 C LYS A 39 -2.245 2.669 16.206 1.00 35.15 C ATOM 611 O LYS A 39 -1.468 3.327 16.917 1.00 4.34 O ATOM 612 CB LYS A 39 -1.553 0.243 16.247 1.00 43.21 C ATOM 613 CG LYS A 39 -1.210 -1.056 15.488 1.00 53.22 C ATOM 614 CD LYS A 39 -1.048 -2.263 16.443 1.00 33.30 C ATOM 615 CE LYS A 39 -0.676 -3.566 15.716 1.00 51.01 C ATOM 616 NZ LYS A 39 0.617 -3.459 14.991 1.00 54.31 N ATOM 0 H LYS A 39 0.350 1.347 15.047 1.00 41.02 H new ATOM 0 HA LYS A 39 -2.434 1.262 14.566 1.00 31.20 H new ATOM 0 HB2 LYS A 39 -0.767 0.437 16.977 1.00 43.21 H new ATOM 0 HB3 LYS A 39 -2.476 0.086 16.806 1.00 43.21 H new ATOM 0 HG2 LYS A 39 -1.996 -1.270 14.764 1.00 53.22 H new ATOM 0 HG3 LYS A 39 -0.288 -0.914 14.925 1.00 53.22 H new ATOM 0 HD2 LYS A 39 -0.279 -2.034 17.180 1.00 33.30 H new ATOM 0 HD3 LYS A 39 -1.979 -2.413 16.990 1.00 33.30 H new ATOM 0 HE2 LYS A 39 -0.618 -4.379 16.440 1.00 51.01 H new ATOM 0 HE3 LYS A 39 -1.465 -3.823 15.010 1.00 51.01 H new ATOM 0 HZ1 LYS A 39 0.883 -4.392 14.617 1.00 54.31 H new ATOM 0 HZ2 LYS A 39 0.519 -2.786 14.205 1.00 54.31 H new ATOM 0 HZ3 LYS A 39 1.354 -3.124 15.644 1.00 54.31 H new ATOM 630 N LEU A 40 -3.554 2.913 16.123 1.00 11.44 N ATOM 631 CA LEU A 40 -4.203 3.996 16.861 1.00 11.53 C ATOM 632 C LEU A 40 -4.404 3.547 18.326 1.00 62.40 C ATOM 633 O LEU A 40 -4.691 2.363 18.562 1.00 21.41 O ATOM 634 CB LEU A 40 -5.573 4.366 16.203 1.00 25.43 C ATOM 635 CG LEU A 40 -5.526 4.944 14.732 1.00 72.55 C ATOM 636 CD1 LEU A 40 -5.147 3.874 13.680 1.00 14.02 C ATOM 637 CD2 LEU A 40 -6.860 5.634 14.357 1.00 61.52 C ATOM 0 H LEU A 40 -4.192 2.367 15.544 1.00 11.44 H new ATOM 0 HA LEU A 40 -3.574 4.886 16.836 1.00 11.53 H new ATOM 0 HB2 LEU A 40 -6.199 3.474 16.197 1.00 25.43 H new ATOM 0 HB3 LEU A 40 -6.069 5.099 16.840 1.00 25.43 H new ATOM 0 HG LEU A 40 -4.734 5.693 14.722 1.00 72.55 H new ATOM 0 HD11 LEU A 40 -5.130 4.328 12.689 1.00 14.02 H new ATOM 0 HD12 LEU A 40 -4.161 3.470 13.911 1.00 14.02 H new ATOM 0 HD13 LEU A 40 -5.882 3.069 13.698 1.00 14.02 H new ATOM 0 HD21 LEU A 40 -6.796 6.021 13.340 1.00 61.52 H new ATOM 0 HD22 LEU A 40 -7.674 4.911 14.420 1.00 61.52 H new ATOM 0 HD23 LEU A 40 -7.051 6.456 15.047 1.00 61.52 H new ATOM 649 N PRO A 41 -4.209 4.458 19.339 1.00 24.24 N ATOM 650 CA PRO A 41 -4.584 4.178 20.749 1.00 72.21 C ATOM 651 C PRO A 41 -6.124 4.122 20.903 1.00 34.22 C ATOM 652 O PRO A 41 -6.754 5.032 21.459 1.00 55.24 O ATOM 653 CB PRO A 41 -3.933 5.348 21.553 1.00 70.43 C ATOM 654 CG PRO A 41 -2.948 5.975 20.605 1.00 44.05 C ATOM 655 CD PRO A 41 -3.533 5.777 19.220 1.00 45.54 C ATOM 0 HA PRO A 41 -4.235 3.210 21.109 1.00 72.21 H new ATOM 0 HB2 PRO A 41 -4.683 6.070 21.876 1.00 70.43 H new ATOM 0 HB3 PRO A 41 -3.437 4.981 22.451 1.00 70.43 H new ATOM 0 HG2 PRO A 41 -2.811 7.034 20.825 1.00 44.05 H new ATOM 0 HG3 PRO A 41 -1.969 5.503 20.688 1.00 44.05 H new ATOM 0 HD2 PRO A 41 -4.234 6.570 18.959 1.00 45.54 H new ATOM 0 HD3 PRO A 41 -2.761 5.769 18.451 1.00 45.54 H new ATOM 663 N LEU A 42 -6.711 3.035 20.369 1.00 24.04 N ATOM 664 CA LEU A 42 -8.168 2.850 20.249 1.00 45.21 C ATOM 665 C LEU A 42 -8.659 2.056 21.478 1.00 22.51 C ATOM 666 O LEU A 42 -9.645 2.430 22.125 1.00 63.41 O ATOM 667 CB LEU A 42 -8.491 2.120 18.894 1.00 73.31 C ATOM 668 CG LEU A 42 -9.878 2.425 18.215 1.00 24.44 C ATOM 669 CD1 LEU A 42 -9.944 1.819 16.799 1.00 63.22 C ATOM 670 CD2 LEU A 42 -11.078 1.943 19.067 1.00 55.42 C ATOM 0 H LEU A 42 -6.176 2.247 20.003 1.00 24.04 H new ATOM 0 HA LEU A 42 -8.690 3.807 20.231 1.00 45.21 H new ATOM 0 HB2 LEU A 42 -7.705 2.371 18.181 1.00 73.31 H new ATOM 0 HB3 LEU A 42 -8.431 1.046 19.068 1.00 73.31 H new ATOM 0 HG LEU A 42 -9.955 3.510 18.139 1.00 24.44 H new ATOM 0 HD11 LEU A 42 -10.912 2.044 16.352 1.00 63.22 H new ATOM 0 HD12 LEU A 42 -9.152 2.246 16.183 1.00 63.22 H new ATOM 0 HD13 LEU A 42 -9.814 0.738 16.859 1.00 63.22 H new ATOM 0 HD21 LEU A 42 -12.009 2.179 18.551 1.00 55.42 H new ATOM 0 HD22 LEU A 42 -11.009 0.865 19.216 1.00 55.42 H new ATOM 0 HD23 LEU A 42 -11.062 2.445 20.034 1.00 55.42 H new ATOM 682 N GLY A 43 -7.956 0.950 21.770 1.00 55.25 N ATOM 683 CA GLY A 43 -8.188 0.149 22.972 1.00 52.02 C ATOM 684 C GLY A 43 -7.255 0.567 24.122 1.00 42.03 C ATOM 685 O GLY A 43 -7.644 1.426 24.939 1.00 31.21 O ATOM 686 OXT GLY A 43 -6.109 0.070 24.178 1.00 38.03 O ATOM 0 H GLY A 43 -7.210 0.589 21.175 1.00 55.25 H new ATOM 0 HA2 GLY A 43 -9.226 0.258 23.287 1.00 52.02 H new ATOM 0 HA3 GLY A 43 -8.033 -0.905 22.742 1.00 52.02 H new TER 690 GLY A 43 HETATM 691 ZN ZN A 101 0.871 -8.598 4.951 1.00 41.21 ZN