USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 494 hydrogens (10 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 27 HIS : no HE2:sc= -0.224 K(o=-0.083,f=-13!) USER MOD Set 1.2: A 68 ITP O5 : rot 44:sc= 0.141! USER MOD Set 2.1: A 26 HIS : no HD1:sc= -4.62! C(o=-4.3!,f=-8.2!) USER MOD Set 2.2: A 40 SER OG : rot -50:sc= -1.45! USER MOD Set 2.3: A 68 ITP O4 : rot 76:sc= 0.442 USER MOD Set 2.4: A 68 ITP O6 : rot -163:sc= 1.35 USER MOD Set 3.1: A 15 CYS SG : rot 180:sc= 0 USER MOD Set 3.2: A 39 CYS SG : rot 130:sc= -2.18! USER MOD Set 4.1: A 13 MET CE :methyl -126:sc= -1.83 (180deg=-1.95!) USER MOD Set 4.2: A 33 ASN : amide:sc= -1.5 K(o=-3.3,f=-6.9!) USER MOD Single : A 1 ARG N :NH3+ 172:sc= -0.0546 (180deg=-0.165) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN :FLIP amide:sc= -1.28 F(o=-2.4,f=-1.3) USER MOD Single : A 11 ASN :FLIP amide:sc= -2.25 F(o=-6.4!,f=-2.3) USER MOD Single : A 12 CYS SG : rot 147:sc= -4.97! USER MOD Single : A 17 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0308) USER MOD Single : A 20 SER OG : rot -28:sc= -0.16! USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.088 USER MOD Single : A 30 GLN :FLIP amide:sc= -1.87! C(o=-4.6!,f=-1.9!) USER MOD Single : A 31 CYS SG : rot 99:sc= 1.17 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -9.8! C(o=-9.8!,f=-12!) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 148:sc= 0 (180deg=-0.283) USER MOD Single : A 61 ASN : amide:sc= -4.6! C(o=-4.6!,f=-5.4!) USER MOD Single : A 64 GLN : amide:sc= -0.31 K(o=-0.31,f=-5.9!) USER MOD Single : A 68 ITP O2 : rot -104:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.382 -3.931 2.332 1.00 0.00 N ATOM 2 CA ARG A 1 12.658 -4.226 1.622 1.00 0.00 C ATOM 3 C ARG A 1 12.589 -5.607 0.959 1.00 0.00 C ATOM 4 O ARG A 1 13.599 -6.218 0.671 1.00 0.00 O ATOM 5 CB ARG A 1 13.730 -4.205 2.712 1.00 0.00 C ATOM 6 CG ARG A 1 14.829 -3.211 2.331 1.00 0.00 C ATOM 7 CD ARG A 1 15.660 -2.864 3.569 1.00 0.00 C ATOM 8 NE ARG A 1 16.993 -3.479 3.323 1.00 0.00 N ATOM 9 CZ ARG A 1 17.227 -4.702 3.711 1.00 0.00 C ATOM 10 NH1 ARG A 1 17.330 -4.975 4.983 1.00 0.00 N ATOM 11 NH2 ARG A 1 17.359 -5.653 2.827 1.00 0.00 N ATOM 0 H1 ARG A 1 11.488 -3.058 2.888 1.00 0.00 H new ATOM 0 H2 ARG A 1 10.618 -3.808 1.637 1.00 0.00 H new ATOM 0 H3 ARG A 1 11.148 -4.720 2.968 1.00 0.00 H new ATOM 0 HA ARG A 1 12.867 -3.506 0.831 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.286 -3.924 3.667 1.00 0.00 H new ATOM 0 HB3 ARG A 1 14.154 -5.201 2.838 1.00 0.00 H new ATOM 0 HG2 ARG A 1 15.469 -3.639 1.559 1.00 0.00 H new ATOM 0 HG3 ARG A 1 14.386 -2.307 1.913 1.00 0.00 H new ATOM 0 HD2 ARG A 1 15.741 -1.785 3.700 1.00 0.00 H new ATOM 0 HD3 ARG A 1 15.203 -3.262 4.475 1.00 0.00 H new ATOM 0 HE ARG A 1 17.723 -2.945 2.851 1.00 0.00 H new ATOM 0 HH11 ARG A 1 17.227 -4.232 5.674 1.00 0.00 H new ATOM 0 HH12 ARG A 1 17.513 -5.932 5.286 1.00 0.00 H new ATOM 0 HH21 ARG A 1 17.279 -5.440 1.833 1.00 0.00 H new ATOM 0 HH22 ARG A 1 17.542 -6.609 3.130 1.00 0.00 H new ATOM 27 N LYS A 2 11.404 -6.103 0.716 1.00 0.00 N ATOM 28 CA LYS A 2 11.277 -7.445 0.075 1.00 0.00 C ATOM 29 C LYS A 2 10.371 -7.366 -1.159 1.00 0.00 C ATOM 30 O LYS A 2 10.091 -8.360 -1.801 1.00 0.00 O ATOM 31 CB LYS A 2 10.648 -8.336 1.146 1.00 0.00 C ATOM 32 CG LYS A 2 11.723 -9.244 1.746 1.00 0.00 C ATOM 33 CD LYS A 2 11.236 -10.694 1.738 1.00 0.00 C ATOM 34 CE LYS A 2 11.751 -11.412 2.986 1.00 0.00 C ATOM 35 NZ LYS A 2 10.565 -11.521 3.881 1.00 0.00 N ATOM 0 H LYS A 2 10.522 -5.639 0.933 1.00 0.00 H new ATOM 0 HA LYS A 2 12.238 -7.830 -0.266 1.00 0.00 H new ATOM 0 HB2 LYS A 2 10.197 -7.723 1.926 1.00 0.00 H new ATOM 0 HB3 LYS A 2 9.849 -8.937 0.712 1.00 0.00 H new ATOM 0 HG2 LYS A 2 12.647 -9.157 1.174 1.00 0.00 H new ATOM 0 HG3 LYS A 2 11.949 -8.932 2.766 1.00 0.00 H new ATOM 0 HD2 LYS A 2 10.147 -10.723 1.712 1.00 0.00 H new ATOM 0 HD3 LYS A 2 11.589 -11.203 0.841 1.00 0.00 H new ATOM 0 HE2 LYS A 2 12.152 -12.395 2.739 1.00 0.00 H new ATOM 0 HE3 LYS A 2 12.555 -10.850 3.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 10.837 -12.004 4.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 10.210 -10.569 4.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.819 -12.066 3.404 1.00 0.00 H new ATOM 49 N TRP A 3 9.913 -6.192 -1.499 1.00 0.00 N ATOM 50 CA TRP A 3 9.029 -6.050 -2.693 1.00 0.00 C ATOM 51 C TRP A 3 9.332 -4.734 -3.415 1.00 0.00 C ATOM 52 O TRP A 3 10.183 -3.971 -3.000 1.00 0.00 O ATOM 53 CB TRP A 3 7.605 -6.037 -2.135 1.00 0.00 C ATOM 54 CG TRP A 3 7.001 -7.399 -2.261 1.00 0.00 C ATOM 55 CD1 TRP A 3 6.298 -8.029 -1.291 1.00 0.00 C ATOM 56 CD2 TRP A 3 7.030 -8.307 -3.400 1.00 0.00 C ATOM 57 NE1 TRP A 3 5.897 -9.266 -1.760 1.00 0.00 N ATOM 58 CE2 TRP A 3 6.323 -9.485 -3.056 1.00 0.00 C ATOM 59 CE3 TRP A 3 7.596 -8.226 -4.684 1.00 0.00 C ATOM 60 CZ2 TRP A 3 6.183 -10.542 -3.955 1.00 0.00 C ATOM 61 CZ3 TRP A 3 7.456 -9.289 -5.592 1.00 0.00 C ATOM 62 CH2 TRP A 3 6.751 -10.444 -5.228 1.00 0.00 C ATOM 0 H TRP A 3 10.112 -5.324 -1.002 1.00 0.00 H new ATOM 0 HA TRP A 3 9.176 -6.854 -3.414 1.00 0.00 H new ATOM 0 HB2 TRP A 3 7.617 -5.729 -1.089 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.999 -5.309 -2.675 1.00 0.00 H new ATOM 0 HD1 TRP A 3 6.085 -7.630 -0.310 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.353 -9.935 -1.216 1.00 0.00 H new ATOM 0 HE3 TRP A 3 8.142 -7.341 -4.975 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 5.639 -11.430 -3.669 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 7.894 -9.215 -6.576 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.647 -11.258 -5.931 1.00 0.00 H new ATOM 73 N ALA A 4 8.640 -4.456 -4.486 1.00 0.00 N ATOM 74 CA ALA A 4 8.890 -3.184 -5.220 1.00 0.00 C ATOM 75 C ALA A 4 8.391 -2.005 -4.386 1.00 0.00 C ATOM 76 O ALA A 4 7.296 -1.515 -4.576 1.00 0.00 O ATOM 77 CB ALA A 4 8.088 -3.310 -6.516 1.00 0.00 C ATOM 0 H ALA A 4 7.915 -5.053 -4.883 1.00 0.00 H new ATOM 0 HA ALA A 4 9.948 -3.013 -5.418 1.00 0.00 H new ATOM 0 HB1 ALA A 4 8.220 -2.409 -7.115 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.440 -4.175 -7.079 1.00 0.00 H new ATOM 0 HB3 ALA A 4 7.032 -3.436 -6.279 1.00 0.00 H new ATOM 83 N GLU A 5 9.182 -1.551 -3.454 1.00 0.00 N ATOM 84 CA GLU A 5 8.747 -0.412 -2.601 1.00 0.00 C ATOM 85 C GLU A 5 9.300 0.910 -3.148 1.00 0.00 C ATOM 86 O GLU A 5 8.665 1.576 -3.941 1.00 0.00 O ATOM 87 CB GLU A 5 9.323 -0.716 -1.218 1.00 0.00 C ATOM 88 CG GLU A 5 8.738 -2.032 -0.699 1.00 0.00 C ATOM 89 CD GLU A 5 8.011 -1.783 0.623 1.00 0.00 C ATOM 90 OE1 GLU A 5 7.100 -0.972 0.632 1.00 0.00 O ATOM 91 OE2 GLU A 5 8.377 -2.410 1.605 1.00 0.00 O ATOM 0 H GLU A 5 10.110 -1.920 -3.247 1.00 0.00 H new ATOM 0 HA GLU A 5 7.663 -0.304 -2.574 1.00 0.00 H new ATOM 0 HB2 GLU A 5 10.409 -0.785 -1.272 1.00 0.00 H new ATOM 0 HB3 GLU A 5 9.089 0.095 -0.529 1.00 0.00 H new ATOM 0 HG2 GLU A 5 8.048 -2.449 -1.432 1.00 0.00 H new ATOM 0 HG3 GLU A 5 9.533 -2.764 -0.556 1.00 0.00 H new ATOM 98 N ASP A 6 10.474 1.300 -2.730 1.00 0.00 N ATOM 99 CA ASP A 6 11.049 2.582 -3.229 1.00 0.00 C ATOM 100 C ASP A 6 12.546 2.430 -3.515 1.00 0.00 C ATOM 101 O ASP A 6 13.221 3.383 -3.852 1.00 0.00 O ATOM 102 CB ASP A 6 10.819 3.578 -2.094 1.00 0.00 C ATOM 103 CG ASP A 6 10.934 5.005 -2.632 1.00 0.00 C ATOM 104 OD1 ASP A 6 11.664 5.198 -3.590 1.00 0.00 O ATOM 105 OD2 ASP A 6 10.291 5.880 -2.078 1.00 0.00 O ATOM 0 H ASP A 6 11.057 0.789 -2.068 1.00 0.00 H new ATOM 0 HA ASP A 6 10.587 2.904 -4.162 1.00 0.00 H new ATOM 0 HB2 ASP A 6 9.834 3.423 -1.655 1.00 0.00 H new ATOM 0 HB3 ASP A 6 11.550 3.417 -1.302 1.00 0.00 H new ATOM 110 N ASN A 7 13.071 1.244 -3.389 1.00 0.00 N ATOM 111 CA ASN A 7 14.523 1.044 -3.662 1.00 0.00 C ATOM 112 C ASN A 7 14.767 1.002 -5.169 1.00 0.00 C ATOM 113 O ASN A 7 15.664 1.640 -5.683 1.00 0.00 O ATOM 114 CB ASN A 7 14.865 -0.303 -3.025 1.00 0.00 C ATOM 115 CG ASN A 7 16.246 -0.225 -2.374 1.00 0.00 C ATOM 116 OD1 ASN A 7 17.255 -0.299 -3.049 1.00 0.00 O ATOM 117 ND2 ASN A 7 16.338 -0.077 -1.080 1.00 0.00 N ATOM 0 H ASN A 7 12.560 0.406 -3.110 1.00 0.00 H new ATOM 0 HA ASN A 7 15.137 1.850 -3.259 1.00 0.00 H new ATOM 0 HB2 ASN A 7 14.114 -0.565 -2.279 1.00 0.00 H new ATOM 0 HB3 ASN A 7 14.852 -1.088 -3.781 1.00 0.00 H new ATOM 0 HD21 ASN A 7 17.255 -0.024 -0.637 1.00 0.00 H new ATOM 0 HD22 ASN A 7 15.493 -0.015 -0.512 1.00 0.00 H new ATOM 124 N GLU A 8 13.970 0.258 -5.880 1.00 0.00 N ATOM 125 CA GLU A 8 14.147 0.174 -7.356 1.00 0.00 C ATOM 126 C GLU A 8 12.926 0.764 -8.065 1.00 0.00 C ATOM 127 O GLU A 8 12.821 0.727 -9.276 1.00 0.00 O ATOM 128 CB GLU A 8 14.274 -1.319 -7.658 1.00 0.00 C ATOM 129 CG GLU A 8 14.619 -1.512 -9.135 1.00 0.00 C ATOM 130 CD GLU A 8 14.935 -2.985 -9.400 1.00 0.00 C ATOM 131 OE1 GLU A 8 14.562 -3.807 -8.578 1.00 0.00 O ATOM 132 OE2 GLU A 8 15.543 -3.267 -10.419 1.00 0.00 O ATOM 0 H GLU A 8 13.202 -0.297 -5.503 1.00 0.00 H new ATOM 0 HA GLU A 8 15.017 0.732 -7.701 1.00 0.00 H new ATOM 0 HB2 GLU A 8 15.048 -1.763 -7.032 1.00 0.00 H new ATOM 0 HB3 GLU A 8 13.340 -1.830 -7.422 1.00 0.00 H new ATOM 0 HG2 GLU A 8 13.785 -1.191 -9.759 1.00 0.00 H new ATOM 0 HG3 GLU A 8 15.475 -0.892 -9.403 1.00 0.00 H new ATOM 139 N VAL A 9 12.002 1.308 -7.322 1.00 0.00 N ATOM 140 CA VAL A 9 10.789 1.900 -7.954 1.00 0.00 C ATOM 141 C VAL A 9 10.618 3.356 -7.514 1.00 0.00 C ATOM 142 O VAL A 9 10.750 3.684 -6.351 1.00 0.00 O ATOM 143 CB VAL A 9 9.624 1.047 -7.450 1.00 0.00 C ATOM 144 CG1 VAL A 9 8.309 1.607 -7.996 1.00 0.00 C ATOM 145 CG2 VAL A 9 9.800 -0.394 -7.937 1.00 0.00 C ATOM 0 H VAL A 9 12.034 1.368 -6.304 1.00 0.00 H new ATOM 0 HA VAL A 9 10.851 1.904 -9.042 1.00 0.00 H new ATOM 0 HB VAL A 9 9.605 1.066 -6.360 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.478 1.000 -7.637 1.00 0.00 H new ATOM 0 HG12 VAL A 9 8.181 2.634 -7.655 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.329 1.587 -9.086 1.00 0.00 H new ATOM 0 HG21 VAL A 9 8.970 -1.003 -7.578 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.818 -0.410 -9.027 1.00 0.00 H new ATOM 0 HG23 VAL A 9 10.738 -0.796 -7.553 1.00 0.00 H new ATOM 155 N GLN A 10 10.323 4.228 -8.436 1.00 0.00 N ATOM 156 CA GLN A 10 10.140 5.665 -8.080 1.00 0.00 C ATOM 157 C GLN A 10 9.010 6.265 -8.916 1.00 0.00 C ATOM 158 O GLN A 10 8.865 7.468 -9.016 1.00 0.00 O ATOM 159 CB GLN A 10 11.474 6.338 -8.411 1.00 0.00 C ATOM 160 CG GLN A 10 12.023 5.786 -9.730 1.00 0.00 C ATOM 161 CD GLN A 10 12.991 4.635 -9.441 1.00 0.00 C ATOM 162 OE1 GLN A 10 12.679 3.425 -9.816 1.00 0.00 O flip ATOM 163 NE2 GLN A 10 14.042 4.839 -8.867 1.00 0.00 N flip ATOM 0 H GLN A 10 10.200 4.008 -9.424 1.00 0.00 H new ATOM 0 HA GLN A 10 9.873 5.802 -7.032 1.00 0.00 H new ATOM 0 HB2 GLN A 10 11.338 7.417 -8.487 1.00 0.00 H new ATOM 0 HB3 GLN A 10 12.189 6.162 -7.607 1.00 0.00 H new ATOM 0 HG2 GLN A 10 11.204 5.437 -10.359 1.00 0.00 H new ATOM 0 HG3 GLN A 10 12.534 6.575 -10.282 1.00 0.00 H new ATOM 0 HE21 GLN A 10 14.287 5.784 -8.573 1.00 0.00 H new ATOM 0 HE22 GLN A 10 14.679 4.065 -8.679 1.00 0.00 H new ATOM 172 N ASN A 11 8.208 5.432 -9.514 1.00 0.00 N ATOM 173 CA ASN A 11 7.082 5.944 -10.341 1.00 0.00 C ATOM 174 C ASN A 11 6.159 4.786 -10.738 1.00 0.00 C ATOM 175 O ASN A 11 6.588 3.658 -10.879 1.00 0.00 O ATOM 176 CB ASN A 11 7.746 6.578 -11.570 1.00 0.00 C ATOM 177 CG ASN A 11 8.027 5.510 -12.629 1.00 0.00 C ATOM 178 OD1 ASN A 11 7.103 5.229 -13.506 1.00 0.00 O flip ATOM 179 ND2 ASN A 11 9.093 4.927 -12.659 1.00 0.00 N flip ATOM 0 H ASN A 11 8.284 4.416 -9.466 1.00 0.00 H new ATOM 0 HA ASN A 11 6.463 6.667 -9.810 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.098 7.350 -11.985 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.676 7.065 -11.279 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.815 5.148 -11.973 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.266 4.217 -13.371 1.00 0.00 H new ATOM 186 N CYS A 12 4.899 5.057 -10.921 1.00 0.00 N ATOM 187 CA CYS A 12 3.952 3.972 -11.310 1.00 0.00 C ATOM 188 C CYS A 12 4.567 3.098 -12.411 1.00 0.00 C ATOM 189 O CYS A 12 5.318 3.565 -13.244 1.00 0.00 O ATOM 190 CB CYS A 12 2.715 4.710 -11.827 1.00 0.00 C ATOM 191 SG CYS A 12 1.667 3.572 -12.769 1.00 0.00 S ATOM 0 H CYS A 12 4.481 5.982 -10.819 1.00 0.00 H new ATOM 0 HA CYS A 12 3.715 3.305 -10.481 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.154 5.127 -10.991 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.017 5.546 -12.457 1.00 0.00 H new ATOM 0 HG CYS A 12 0.419 3.899 -12.610 1.00 0.00 H new ATOM 197 N MET A 13 4.247 1.832 -12.417 1.00 0.00 N ATOM 198 CA MET A 13 4.805 0.927 -13.462 1.00 0.00 C ATOM 199 C MET A 13 3.978 1.038 -14.746 1.00 0.00 C ATOM 200 O MET A 13 4.506 1.019 -15.841 1.00 0.00 O ATOM 201 CB MET A 13 4.695 -0.477 -12.867 1.00 0.00 C ATOM 202 CG MET A 13 5.939 -0.771 -12.026 1.00 0.00 C ATOM 203 SD MET A 13 7.150 -1.668 -13.028 1.00 0.00 S ATOM 204 CE MET A 13 6.163 -3.160 -13.303 1.00 0.00 C ATOM 0 H MET A 13 3.624 1.386 -11.744 1.00 0.00 H new ATOM 0 HA MET A 13 5.833 1.176 -13.724 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.799 -0.554 -12.251 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.598 -1.215 -13.663 1.00 0.00 H new ATOM 0 HG2 MET A 13 6.372 0.160 -11.661 1.00 0.00 H new ATOM 0 HG3 MET A 13 5.668 -1.361 -11.151 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.734 -4.036 -12.995 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.245 -3.101 -12.719 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.915 -3.242 -14.361 1.00 0.00 H new ATOM 214 N ALA A 14 2.685 1.160 -14.616 1.00 0.00 N ATOM 215 CA ALA A 14 1.817 1.279 -15.825 1.00 0.00 C ATOM 216 C ALA A 14 1.865 2.709 -16.364 1.00 0.00 C ATOM 217 O ALA A 14 2.574 3.004 -17.306 1.00 0.00 O ATOM 218 CB ALA A 14 0.408 0.940 -15.336 1.00 0.00 C ATOM 0 H ALA A 14 2.191 1.183 -13.724 1.00 0.00 H new ATOM 0 HA ALA A 14 2.138 0.620 -16.632 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.292 1.005 -16.169 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.397 -0.072 -14.931 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.113 1.645 -14.559 1.00 0.00 H new ATOM 224 N CYS A 15 1.123 3.604 -15.770 1.00 0.00 N ATOM 225 CA CYS A 15 1.136 5.014 -16.246 1.00 0.00 C ATOM 226 C CYS A 15 2.581 5.484 -16.397 1.00 0.00 C ATOM 227 O CYS A 15 2.923 6.197 -17.319 1.00 0.00 O ATOM 228 CB CYS A 15 0.420 5.811 -15.155 1.00 0.00 C ATOM 229 SG CYS A 15 -1.321 6.024 -15.609 1.00 0.00 S ATOM 0 H CYS A 15 0.509 3.419 -14.977 1.00 0.00 H new ATOM 0 HA CYS A 15 0.650 5.137 -17.214 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.497 5.291 -14.200 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.896 6.783 -15.028 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.932 6.699 -14.681 1.00 0.00 H new ATOM 235 N GLY A 16 3.432 5.076 -15.498 1.00 0.00 N ATOM 236 CA GLY A 16 4.866 5.482 -15.583 1.00 0.00 C ATOM 237 C GLY A 16 5.032 6.924 -15.094 1.00 0.00 C ATOM 238 O GLY A 16 5.908 7.640 -15.538 1.00 0.00 O ATOM 0 H GLY A 16 3.198 4.478 -14.706 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.479 4.812 -14.980 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.217 5.395 -16.611 1.00 0.00 H new ATOM 242 N LYS A 17 4.200 7.359 -14.186 1.00 0.00 N ATOM 243 CA LYS A 17 4.323 8.756 -13.677 1.00 0.00 C ATOM 244 C LYS A 17 5.246 8.807 -12.459 1.00 0.00 C ATOM 245 O LYS A 17 5.103 8.042 -11.525 1.00 0.00 O ATOM 246 CB LYS A 17 2.910 9.168 -13.275 1.00 0.00 C ATOM 247 CG LYS A 17 2.496 8.406 -12.017 1.00 0.00 C ATOM 248 CD LYS A 17 2.719 9.287 -10.786 1.00 0.00 C ATOM 249 CE LYS A 17 1.786 10.499 -10.843 1.00 0.00 C ATOM 250 NZ LYS A 17 2.534 11.591 -10.158 1.00 0.00 N ATOM 0 H LYS A 17 3.444 6.811 -13.776 1.00 0.00 H new ATOM 0 HA LYS A 17 4.747 9.419 -14.430 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.871 10.242 -13.092 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.213 8.957 -14.087 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.447 8.116 -12.084 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.076 7.487 -11.929 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.531 8.714 -9.878 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.757 9.617 -10.746 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.550 10.768 -11.873 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.840 10.293 -10.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.927 12.432 -10.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.813 11.277 -9.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.385 11.827 -10.708 1.00 0.00 H new ATOM 264 N GLY A 18 6.182 9.714 -12.455 1.00 0.00 N ATOM 265 CA GLY A 18 7.105 9.829 -11.291 1.00 0.00 C ATOM 266 C GLY A 18 6.315 10.309 -10.075 1.00 0.00 C ATOM 267 O GLY A 18 5.964 11.467 -9.974 1.00 0.00 O ATOM 0 H GLY A 18 6.348 10.382 -13.208 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.569 8.865 -11.082 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.910 10.528 -11.517 1.00 0.00 H new ATOM 271 N PHE A 19 6.029 9.422 -9.159 1.00 0.00 N ATOM 272 CA PHE A 19 5.254 9.807 -7.941 1.00 0.00 C ATOM 273 C PHE A 19 5.628 11.219 -7.480 1.00 0.00 C ATOM 274 O PHE A 19 6.715 11.698 -7.734 1.00 0.00 O ATOM 275 CB PHE A 19 5.662 8.781 -6.883 1.00 0.00 C ATOM 276 CG PHE A 19 5.097 7.429 -7.244 1.00 0.00 C ATOM 277 CD1 PHE A 19 3.711 7.242 -7.302 1.00 0.00 C ATOM 278 CD2 PHE A 19 5.959 6.361 -7.517 1.00 0.00 C ATOM 279 CE1 PHE A 19 3.188 5.988 -7.636 1.00 0.00 C ATOM 280 CE2 PHE A 19 5.437 5.107 -7.851 1.00 0.00 C ATOM 281 CZ PHE A 19 4.051 4.920 -7.910 1.00 0.00 C ATOM 0 H PHE A 19 6.301 8.440 -9.202 1.00 0.00 H new ATOM 0 HA PHE A 19 4.180 9.814 -8.126 1.00 0.00 H new ATOM 0 HB2 PHE A 19 6.749 8.726 -6.815 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.297 9.089 -5.903 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.045 8.065 -7.089 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.028 6.505 -7.470 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.119 5.844 -7.682 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.103 4.284 -8.063 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.647 3.952 -8.167 1.00 0.00 H new ATOM 291 N SER A 20 4.734 11.888 -6.804 1.00 0.00 N ATOM 292 CA SER A 20 5.038 13.269 -6.326 1.00 0.00 C ATOM 293 C SER A 20 4.216 13.590 -5.075 1.00 0.00 C ATOM 294 O SER A 20 3.992 12.744 -4.232 1.00 0.00 O ATOM 295 CB SER A 20 4.640 14.190 -7.479 1.00 0.00 C ATOM 296 OG SER A 20 5.188 13.690 -8.693 1.00 0.00 O ATOM 0 H SER A 20 3.807 11.539 -6.562 1.00 0.00 H new ATOM 0 HA SER A 20 6.087 13.387 -6.056 1.00 0.00 H new ATOM 0 HB2 SER A 20 3.554 14.249 -7.554 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.002 15.201 -7.293 1.00 0.00 H new ATOM 0 HG SER A 20 6.008 13.190 -8.500 1.00 0.00 H new ATOM 302 N VAL A 21 3.766 14.809 -4.948 1.00 0.00 N ATOM 303 CA VAL A 21 2.960 15.187 -3.750 1.00 0.00 C ATOM 304 C VAL A 21 1.470 14.954 -4.018 1.00 0.00 C ATOM 305 O VAL A 21 0.673 14.867 -3.105 1.00 0.00 O ATOM 306 CB VAL A 21 3.236 16.676 -3.541 1.00 0.00 C ATOM 307 CG1 VAL A 21 2.476 17.168 -2.307 1.00 0.00 C ATOM 308 CG2 VAL A 21 4.736 16.894 -3.335 1.00 0.00 C ATOM 0 H VAL A 21 3.921 15.560 -5.621 1.00 0.00 H new ATOM 0 HA VAL A 21 3.223 14.594 -2.874 1.00 0.00 H new ATOM 0 HB VAL A 21 2.905 17.232 -4.418 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.673 18.230 -2.158 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.407 17.014 -2.453 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.806 16.611 -1.430 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.932 17.956 -3.186 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.068 16.337 -2.459 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.278 16.545 -4.213 1.00 0.00 H new ATOM 318 N THR A 22 1.089 14.860 -5.262 1.00 0.00 N ATOM 319 CA THR A 22 -0.350 14.641 -5.588 1.00 0.00 C ATOM 320 C THR A 22 -0.674 13.144 -5.609 1.00 0.00 C ATOM 321 O THR A 22 -1.770 12.733 -5.283 1.00 0.00 O ATOM 322 CB THR A 22 -0.533 15.249 -6.980 1.00 0.00 C ATOM 323 OG1 THR A 22 0.491 14.772 -7.842 1.00 0.00 O ATOM 324 CG2 THR A 22 -0.455 16.774 -6.885 1.00 0.00 C ATOM 0 H THR A 22 1.711 14.925 -6.068 1.00 0.00 H new ATOM 0 HA THR A 22 -1.013 15.094 -4.851 1.00 0.00 H new ATOM 0 HB THR A 22 -1.506 14.961 -7.379 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.374 15.159 -8.735 1.00 0.00 H new ATOM 0 HG21 THR A 22 -0.585 17.207 -7.877 1.00 0.00 H new ATOM 0 HG22 THR A 22 -1.241 17.138 -6.224 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.517 17.065 -6.487 1.00 0.00 H new ATOM 332 N VAL A 23 0.267 12.327 -5.991 1.00 0.00 N ATOM 333 CA VAL A 23 0.003 10.860 -6.033 1.00 0.00 C ATOM 334 C VAL A 23 0.973 10.119 -5.108 1.00 0.00 C ATOM 335 O VAL A 23 2.091 10.544 -4.896 1.00 0.00 O ATOM 336 CB VAL A 23 0.230 10.459 -7.490 1.00 0.00 C ATOM 337 CG1 VAL A 23 0.188 8.935 -7.614 1.00 0.00 C ATOM 338 CG2 VAL A 23 -0.870 11.069 -8.364 1.00 0.00 C ATOM 0 H VAL A 23 1.205 12.609 -6.275 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.003 10.611 -5.696 1.00 0.00 H new ATOM 0 HB VAL A 23 1.203 10.824 -7.818 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.350 8.650 -8.654 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.969 8.498 -6.992 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.785 8.570 -7.285 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.709 10.784 -9.404 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.842 10.703 -8.034 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -0.843 12.155 -8.278 1.00 0.00 H new ATOM 348 N ARG A 24 0.550 9.016 -4.554 1.00 0.00 N ATOM 349 CA ARG A 24 1.446 8.249 -3.643 1.00 0.00 C ATOM 350 C ARG A 24 2.059 7.062 -4.385 1.00 0.00 C ATOM 351 O ARG A 24 1.817 6.858 -5.558 1.00 0.00 O ATOM 352 CB ARG A 24 0.541 7.754 -2.511 1.00 0.00 C ATOM 353 CG ARG A 24 -0.346 8.896 -2.008 1.00 0.00 C ATOM 354 CD ARG A 24 0.460 9.786 -1.061 1.00 0.00 C ATOM 355 NE ARG A 24 0.266 9.189 0.289 1.00 0.00 N ATOM 356 CZ ARG A 24 0.005 9.959 1.311 1.00 0.00 C ATOM 357 NH1 ARG A 24 -0.793 10.982 1.173 1.00 0.00 N ATOM 358 NH2 ARG A 24 0.540 9.704 2.474 1.00 0.00 N ATOM 0 H ARG A 24 -0.377 8.613 -4.693 1.00 0.00 H new ATOM 0 HA ARG A 24 2.269 8.858 -3.271 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.079 6.930 -2.865 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.148 7.367 -1.692 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.715 9.482 -2.850 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.218 8.494 -1.493 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.514 9.803 -1.337 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.106 10.817 -1.091 1.00 0.00 H new ATOM 0 HE ARG A 24 0.337 8.179 0.416 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.214 11.181 0.266 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.996 11.582 1.972 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.162 8.903 2.585 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.336 10.306 3.272 1.00 0.00 H new ATOM 372 N ARG A 25 2.845 6.269 -3.711 1.00 0.00 N ATOM 373 CA ARG A 25 3.463 5.090 -4.378 1.00 0.00 C ATOM 374 C ARG A 25 2.833 3.805 -3.833 1.00 0.00 C ATOM 375 O ARG A 25 3.305 3.230 -2.874 1.00 0.00 O ATOM 376 CB ARG A 25 4.958 5.169 -4.036 1.00 0.00 C ATOM 377 CG ARG A 25 5.636 3.812 -4.283 1.00 0.00 C ATOM 378 CD ARG A 25 6.466 3.421 -3.057 1.00 0.00 C ATOM 379 NE ARG A 25 5.522 3.500 -1.908 1.00 0.00 N ATOM 380 CZ ARG A 25 5.956 3.870 -0.733 1.00 0.00 C ATOM 381 NH1 ARG A 25 6.344 5.100 -0.539 1.00 0.00 N ATOM 382 NH2 ARG A 25 6.003 3.008 0.245 1.00 0.00 N ATOM 0 H ARG A 25 3.086 6.387 -2.727 1.00 0.00 H new ATOM 0 HA ARG A 25 3.308 5.086 -5.457 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.436 5.938 -4.643 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.084 5.462 -2.994 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.883 3.049 -4.483 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.275 3.869 -5.164 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.876 2.416 -3.162 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.310 4.097 -2.921 1.00 0.00 H new ATOM 0 HE ARG A 25 4.538 3.266 -2.038 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.308 5.773 -1.305 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.683 5.389 0.379 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.701 2.046 0.092 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.342 3.296 1.163 1.00 0.00 H new ATOM 396 N HIS A 26 1.770 3.353 -4.441 1.00 0.00 N ATOM 397 CA HIS A 26 1.112 2.103 -3.960 1.00 0.00 C ATOM 398 C HIS A 26 1.744 0.890 -4.644 1.00 0.00 C ATOM 399 O HIS A 26 1.897 0.860 -5.850 1.00 0.00 O ATOM 400 CB HIS A 26 -0.361 2.233 -4.362 1.00 0.00 C ATOM 401 CG HIS A 26 -0.835 3.640 -4.124 1.00 0.00 C ATOM 402 ND1 HIS A 26 -1.436 4.027 -2.937 1.00 0.00 N ATOM 403 CD2 HIS A 26 -0.809 4.762 -4.916 1.00 0.00 C ATOM 404 CE1 HIS A 26 -1.745 5.331 -3.047 1.00 0.00 C ATOM 405 NE2 HIS A 26 -1.384 5.829 -4.233 1.00 0.00 N ATOM 0 H HIS A 26 1.329 3.794 -5.248 1.00 0.00 H new ATOM 0 HA HIS A 26 1.224 1.968 -2.884 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.484 1.971 -5.413 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -0.967 1.534 -3.786 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.404 4.809 -5.916 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.227 5.906 -2.270 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.504 6.786 -4.566 1.00 0.00 H new ATOM 413 N HIS A 27 2.107 -0.113 -3.894 1.00 0.00 N ATOM 414 CA HIS A 27 2.723 -1.316 -4.532 1.00 0.00 C ATOM 415 C HIS A 27 1.743 -2.487 -4.513 1.00 0.00 C ATOM 416 O HIS A 27 1.075 -2.738 -3.530 1.00 0.00 O ATOM 417 CB HIS A 27 3.993 -1.672 -3.733 1.00 0.00 C ATOM 418 CG HIS A 27 4.003 -1.011 -2.383 1.00 0.00 C ATOM 419 ND1 HIS A 27 3.714 -1.705 -1.220 1.00 0.00 N ATOM 420 CD2 HIS A 27 4.281 0.274 -1.997 1.00 0.00 C ATOM 421 CE1 HIS A 27 3.826 -0.841 -0.196 1.00 0.00 C ATOM 422 NE2 HIS A 27 4.170 0.380 -0.614 1.00 0.00 N ATOM 0 H HIS A 27 2.007 -0.155 -2.880 1.00 0.00 H new ATOM 0 HA HIS A 27 2.973 -1.107 -5.572 1.00 0.00 H new ATOM 0 HB2 HIS A 27 4.054 -2.753 -3.609 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.875 -1.365 -4.295 1.00 0.00 H new ATOM 0 HD1 HIS A 27 3.462 -2.691 -1.153 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.546 1.081 -2.664 1.00 0.00 H new ATOM 0 HE1 HIS A 27 3.658 -1.102 0.838 1.00 0.00 H new ATOM 430 N CYS A 28 1.661 -3.210 -5.596 1.00 0.00 N ATOM 431 CA CYS A 28 0.732 -4.376 -5.648 1.00 0.00 C ATOM 432 C CYS A 28 1.254 -5.496 -4.748 1.00 0.00 C ATOM 433 O CYS A 28 2.241 -6.140 -5.053 1.00 0.00 O ATOM 434 CB CYS A 28 0.729 -4.822 -7.111 1.00 0.00 C ATOM 435 SG CYS A 28 -0.532 -6.100 -7.351 1.00 0.00 S ATOM 0 H CYS A 28 2.197 -3.044 -6.448 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.270 -4.123 -5.301 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.527 -3.971 -7.761 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.710 -5.208 -7.386 1.00 0.00 H new ATOM 441 N ARG A 29 0.601 -5.723 -3.639 1.00 0.00 N ATOM 442 CA ARG A 29 1.051 -6.792 -2.701 1.00 0.00 C ATOM 443 C ARG A 29 1.036 -8.160 -3.384 1.00 0.00 C ATOM 444 O ARG A 29 1.629 -9.107 -2.904 1.00 0.00 O ATOM 445 CB ARG A 29 0.037 -6.761 -1.559 1.00 0.00 C ATOM 446 CG ARG A 29 0.451 -5.699 -0.541 1.00 0.00 C ATOM 447 CD ARG A 29 -0.206 -4.365 -0.903 1.00 0.00 C ATOM 448 NE ARG A 29 -0.511 -3.720 0.406 1.00 0.00 N ATOM 449 CZ ARG A 29 -1.348 -4.286 1.235 1.00 0.00 C ATOM 450 NH1 ARG A 29 -2.028 -5.338 0.866 1.00 0.00 N ATOM 451 NH2 ARG A 29 -1.509 -3.794 2.434 1.00 0.00 N ATOM 0 H ARG A 29 -0.229 -5.211 -3.341 1.00 0.00 H new ATOM 0 HA ARG A 29 2.072 -6.627 -2.358 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.957 -6.541 -1.947 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.017 -7.738 -1.080 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.152 -6.004 0.462 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.536 -5.592 -0.531 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.461 -3.746 -1.503 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.112 -4.517 -1.489 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.066 -2.836 0.655 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.907 -5.721 -0.072 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.680 -5.777 1.516 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.982 -2.969 2.722 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.162 -4.234 3.082 1.00 0.00 H new ATOM 465 N GLN A 30 0.362 -8.282 -4.493 1.00 0.00 N ATOM 466 CA GLN A 30 0.318 -9.601 -5.187 1.00 0.00 C ATOM 467 C GLN A 30 1.453 -9.706 -6.205 1.00 0.00 C ATOM 468 O GLN A 30 2.495 -10.267 -5.931 1.00 0.00 O ATOM 469 CB GLN A 30 -1.038 -9.637 -5.888 1.00 0.00 C ATOM 470 CG GLN A 30 -2.069 -10.293 -4.967 1.00 0.00 C ATOM 471 CD GLN A 30 -2.648 -11.531 -5.651 1.00 0.00 C ATOM 472 OE1 GLN A 30 -3.831 -11.467 -6.197 1.00 0.00 O flip ATOM 473 NE2 GLN A 30 -2.015 -12.567 -5.695 1.00 0.00 N flip ATOM 0 H GLN A 30 -0.158 -7.531 -4.948 1.00 0.00 H new ATOM 0 HA GLN A 30 0.440 -10.433 -4.494 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.354 -8.626 -6.144 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.962 -10.194 -6.822 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.603 -10.571 -4.022 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.866 -9.587 -4.734 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.090 -12.618 -5.268 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.409 -13.386 -6.159 1.00 0.00 H new ATOM 482 N CYS A 31 1.260 -9.175 -7.380 1.00 0.00 N ATOM 483 CA CYS A 31 2.330 -9.251 -8.413 1.00 0.00 C ATOM 484 C CYS A 31 3.655 -8.736 -7.846 1.00 0.00 C ATOM 485 O CYS A 31 4.711 -9.267 -8.127 1.00 0.00 O ATOM 486 CB CYS A 31 1.846 -8.345 -9.545 1.00 0.00 C ATOM 487 SG CYS A 31 0.731 -9.274 -10.626 1.00 0.00 S ATOM 0 H CYS A 31 0.409 -8.693 -7.669 1.00 0.00 H new ATOM 0 HA CYS A 31 2.507 -10.272 -8.750 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.332 -7.476 -9.135 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.696 -7.972 -10.116 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.502 -8.998 -10.318 1.00 0.00 H new ATOM 493 N GLY A 32 3.610 -7.703 -7.051 1.00 0.00 N ATOM 494 CA GLY A 32 4.868 -7.154 -6.470 1.00 0.00 C ATOM 495 C GLY A 32 5.351 -5.980 -7.325 1.00 0.00 C ATOM 496 O GLY A 32 6.514 -5.886 -7.668 1.00 0.00 O ATOM 0 H GLY A 32 2.757 -7.215 -6.778 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.695 -6.825 -5.445 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.633 -7.930 -6.432 1.00 0.00 H new ATOM 500 N ASN A 33 4.466 -5.083 -7.671 1.00 0.00 N ATOM 501 CA ASN A 33 4.869 -3.908 -8.506 1.00 0.00 C ATOM 502 C ASN A 33 4.278 -2.624 -7.919 1.00 0.00 C ATOM 503 O ASN A 33 3.762 -2.620 -6.819 1.00 0.00 O ATOM 504 CB ASN A 33 4.294 -4.188 -9.895 1.00 0.00 C ATOM 505 CG ASN A 33 5.367 -4.851 -10.763 1.00 0.00 C ATOM 506 OD1 ASN A 33 6.545 -4.622 -10.572 1.00 0.00 O ATOM 507 ND2 ASN A 33 5.009 -5.669 -11.713 1.00 0.00 N ATOM 0 H ASN A 33 3.480 -5.111 -7.412 1.00 0.00 H new ATOM 0 HA ASN A 33 5.950 -3.773 -8.541 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.422 -4.837 -9.816 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.959 -3.259 -10.357 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.717 -6.116 -12.295 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.020 -5.862 -11.874 1.00 0.00 H new ATOM 514 N ILE A 34 4.352 -1.527 -8.629 1.00 0.00 N ATOM 515 CA ILE A 34 3.795 -0.263 -8.074 1.00 0.00 C ATOM 516 C ILE A 34 3.067 0.539 -9.154 1.00 0.00 C ATOM 517 O ILE A 34 3.359 0.440 -10.329 1.00 0.00 O ATOM 518 CB ILE A 34 5.020 0.483 -7.532 1.00 0.00 C ATOM 519 CG1 ILE A 34 5.202 0.094 -6.066 1.00 0.00 C ATOM 520 CG2 ILE A 34 4.825 1.999 -7.641 1.00 0.00 C ATOM 521 CD1 ILE A 34 6.344 0.897 -5.449 1.00 0.00 C ATOM 0 H ILE A 34 4.769 -1.454 -9.557 1.00 0.00 H new ATOM 0 HA ILE A 34 3.049 -0.436 -7.298 1.00 0.00 H new ATOM 0 HB ILE A 34 5.900 0.212 -8.115 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.279 0.277 -5.516 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.413 -0.973 -5.988 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.706 2.508 -7.251 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.681 2.273 -8.686 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.949 2.296 -7.064 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.466 0.612 -4.404 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.267 0.692 -5.991 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.116 1.961 -5.511 1.00 0.00 H new ATOM 533 N PHE A 35 2.116 1.332 -8.748 1.00 0.00 N ATOM 534 CA PHE A 35 1.345 2.153 -9.721 1.00 0.00 C ATOM 535 C PHE A 35 0.880 3.444 -9.054 1.00 0.00 C ATOM 536 O PHE A 35 1.098 3.660 -7.877 1.00 0.00 O ATOM 537 CB PHE A 35 0.153 1.281 -10.102 1.00 0.00 C ATOM 538 CG PHE A 35 0.647 -0.087 -10.507 1.00 0.00 C ATOM 539 CD1 PHE A 35 0.997 -0.336 -11.838 1.00 0.00 C ATOM 540 CD2 PHE A 35 0.761 -1.105 -9.551 1.00 0.00 C ATOM 541 CE1 PHE A 35 1.459 -1.602 -12.217 1.00 0.00 C ATOM 542 CE2 PHE A 35 1.223 -2.371 -9.930 1.00 0.00 C ATOM 543 CZ PHE A 35 1.572 -2.620 -11.263 1.00 0.00 C ATOM 0 H PHE A 35 1.837 1.447 -7.774 1.00 0.00 H new ATOM 0 HA PHE A 35 1.934 2.440 -10.592 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.535 1.198 -9.261 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.400 1.739 -10.922 1.00 0.00 H new ATOM 0 HD1 PHE A 35 0.911 0.449 -12.574 1.00 0.00 H new ATOM 0 HD2 PHE A 35 0.493 -0.913 -8.523 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.728 -1.793 -13.245 1.00 0.00 H new ATOM 0 HE2 PHE A 35 1.310 -3.156 -9.194 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.928 -3.597 -11.555 1.00 0.00 H new ATOM 553 N CYS A 36 0.241 4.308 -9.790 1.00 0.00 N ATOM 554 CA CYS A 36 -0.233 5.580 -9.182 1.00 0.00 C ATOM 555 C CYS A 36 -1.671 5.415 -8.705 1.00 0.00 C ATOM 556 O CYS A 36 -2.360 4.497 -9.102 1.00 0.00 O ATOM 557 CB CYS A 36 -0.146 6.618 -10.302 1.00 0.00 C ATOM 558 SG CYS A 36 -1.379 6.248 -11.575 1.00 0.00 S ATOM 0 H CYS A 36 0.027 4.190 -10.780 1.00 0.00 H new ATOM 0 HA CYS A 36 0.360 5.877 -8.317 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.314 7.617 -9.899 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.853 6.614 -10.738 1.00 0.00 H new ATOM 564 N ALA A 37 -2.134 6.294 -7.860 1.00 0.00 N ATOM 565 CA ALA A 37 -3.535 6.173 -7.370 1.00 0.00 C ATOM 566 C ALA A 37 -4.470 5.834 -8.536 1.00 0.00 C ATOM 567 O ALA A 37 -5.533 5.285 -8.346 1.00 0.00 O ATOM 568 CB ALA A 37 -3.876 7.544 -6.788 1.00 0.00 C ATOM 0 H ALA A 37 -1.607 7.085 -7.490 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.647 5.382 -6.629 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.897 7.533 -6.405 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -3.187 7.776 -5.976 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.788 8.302 -7.567 1.00 0.00 H new ATOM 574 N GLU A 38 -4.081 6.157 -9.742 1.00 0.00 N ATOM 575 CA GLU A 38 -4.949 5.852 -10.915 1.00 0.00 C ATOM 576 C GLU A 38 -4.881 4.360 -11.265 1.00 0.00 C ATOM 577 O GLU A 38 -5.893 3.725 -11.483 1.00 0.00 O ATOM 578 CB GLU A 38 -4.384 6.697 -12.057 1.00 0.00 C ATOM 579 CG GLU A 38 -5.532 7.189 -12.941 1.00 0.00 C ATOM 580 CD GLU A 38 -5.008 8.234 -13.929 1.00 0.00 C ATOM 581 OE1 GLU A 38 -4.642 9.309 -13.484 1.00 0.00 O ATOM 582 OE2 GLU A 38 -4.984 7.941 -15.113 1.00 0.00 O ATOM 0 H GLU A 38 -3.199 6.619 -9.964 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.997 6.078 -10.717 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.829 7.546 -11.656 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.682 6.108 -12.647 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.973 6.351 -13.482 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.320 7.620 -12.324 1.00 0.00 H new ATOM 589 N CYS A 39 -3.703 3.788 -11.326 1.00 0.00 N ATOM 590 CA CYS A 39 -3.607 2.340 -11.667 1.00 0.00 C ATOM 591 C CYS A 39 -3.795 1.491 -10.409 1.00 0.00 C ATOM 592 O CYS A 39 -4.457 0.471 -10.428 1.00 0.00 O ATOM 593 CB CYS A 39 -2.206 2.155 -12.242 1.00 0.00 C ATOM 594 SG CYS A 39 -2.275 2.260 -14.047 1.00 0.00 S ATOM 0 H CYS A 39 -2.814 4.258 -11.156 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.375 2.030 -12.376 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.536 2.919 -11.848 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.802 1.189 -11.939 1.00 0.00 H new ATOM 0 HG CYS A 39 -1.373 3.096 -14.468 1.00 0.00 H new ATOM 600 N SER A 40 -3.223 1.906 -9.312 1.00 0.00 N ATOM 601 CA SER A 40 -3.375 1.125 -8.052 1.00 0.00 C ATOM 602 C SER A 40 -4.606 1.609 -7.282 1.00 0.00 C ATOM 603 O SER A 40 -4.671 1.513 -6.072 1.00 0.00 O ATOM 604 CB SER A 40 -2.101 1.402 -7.256 1.00 0.00 C ATOM 605 OG SER A 40 -2.336 1.114 -5.884 1.00 0.00 O ATOM 0 H SER A 40 -2.658 2.751 -9.234 1.00 0.00 H new ATOM 0 HA SER A 40 -3.512 0.060 -8.238 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.282 0.790 -7.633 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.802 2.443 -7.375 1.00 0.00 H new ATOM 0 HG SER A 40 -3.158 1.561 -5.592 1.00 0.00 H new ATOM 611 N ALA A 41 -5.584 2.130 -7.975 1.00 0.00 N ATOM 612 CA ALA A 41 -6.814 2.622 -7.285 1.00 0.00 C ATOM 613 C ALA A 41 -7.782 1.465 -7.018 1.00 0.00 C ATOM 614 O ALA A 41 -8.983 1.627 -7.090 1.00 0.00 O ATOM 615 CB ALA A 41 -7.445 3.614 -8.262 1.00 0.00 C ATOM 0 H ALA A 41 -5.585 2.236 -8.989 1.00 0.00 H new ATOM 0 HA ALA A 41 -6.584 3.075 -6.321 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.358 4.022 -7.828 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.744 4.425 -8.461 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.684 3.104 -9.195 1.00 0.00 H new ATOM 621 N LYS A 42 -7.278 0.300 -6.712 1.00 0.00 N ATOM 622 CA LYS A 42 -8.188 -0.849 -6.449 1.00 0.00 C ATOM 623 C LYS A 42 -7.563 -1.813 -5.440 1.00 0.00 C ATOM 624 O LYS A 42 -6.386 -2.113 -5.491 1.00 0.00 O ATOM 625 CB LYS A 42 -8.367 -1.527 -7.806 1.00 0.00 C ATOM 626 CG LYS A 42 -9.489 -0.827 -8.573 1.00 0.00 C ATOM 627 CD LYS A 42 -10.207 -1.837 -9.469 1.00 0.00 C ATOM 628 CE LYS A 42 -11.684 -1.455 -9.588 1.00 0.00 C ATOM 629 NZ LYS A 42 -12.066 -1.818 -10.981 1.00 0.00 N ATOM 0 H LYS A 42 -6.282 0.096 -6.633 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.139 -0.530 -6.022 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.438 -1.481 -8.374 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.606 -2.582 -7.670 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -10.196 -0.379 -7.875 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -9.080 -0.017 -9.177 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -9.745 -1.856 -10.456 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -10.112 -2.840 -9.053 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -12.291 -1.993 -8.860 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -11.833 -0.391 -9.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -13.067 -1.585 -11.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -11.477 -1.285 -11.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -11.921 -2.838 -11.126 1.00 0.00 H new ATOM 643 N ASN A 43 -8.350 -2.300 -4.523 1.00 0.00 N ATOM 644 CA ASN A 43 -7.828 -3.246 -3.501 1.00 0.00 C ATOM 645 C ASN A 43 -8.926 -4.239 -3.123 1.00 0.00 C ATOM 646 O ASN A 43 -10.058 -3.862 -2.891 1.00 0.00 O ATOM 647 CB ASN A 43 -7.461 -2.370 -2.304 1.00 0.00 C ATOM 648 CG ASN A 43 -7.134 -3.255 -1.101 1.00 0.00 C ATOM 649 OD1 ASN A 43 -7.851 -4.189 -0.802 1.00 0.00 O ATOM 650 ND2 ASN A 43 -6.074 -2.995 -0.392 1.00 0.00 N ATOM 0 H ASN A 43 -9.342 -2.080 -4.438 1.00 0.00 H new ATOM 0 HA ASN A 43 -6.973 -3.822 -3.855 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -6.605 -1.742 -2.549 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -8.288 -1.702 -2.063 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -5.845 -3.576 0.415 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -5.472 -2.211 -0.643 1.00 0.00 H new ATOM 657 N ALA A 44 -8.612 -5.501 -3.066 1.00 0.00 N ATOM 658 CA ALA A 44 -9.655 -6.501 -2.710 1.00 0.00 C ATOM 659 C ALA A 44 -9.150 -7.449 -1.619 1.00 0.00 C ATOM 660 O ALA A 44 -7.968 -7.537 -1.353 1.00 0.00 O ATOM 661 CB ALA A 44 -9.925 -7.269 -4.002 1.00 0.00 C ATOM 0 H ALA A 44 -7.684 -5.883 -3.249 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.555 -6.027 -2.317 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.686 -8.028 -3.822 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -10.276 -6.579 -4.769 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -9.006 -7.749 -4.339 1.00 0.00 H new ATOM 667 N LEU A 45 -10.044 -8.166 -0.994 1.00 0.00 N ATOM 668 CA LEU A 45 -9.628 -9.121 0.073 1.00 0.00 C ATOM 669 C LEU A 45 -9.906 -10.548 -0.392 1.00 0.00 C ATOM 670 O LEU A 45 -10.818 -10.799 -1.154 1.00 0.00 O ATOM 671 CB LEU A 45 -10.458 -8.796 1.333 1.00 0.00 C ATOM 672 CG LEU A 45 -11.647 -7.882 1.004 1.00 0.00 C ATOM 673 CD1 LEU A 45 -12.760 -8.699 0.350 1.00 0.00 C ATOM 674 CD2 LEU A 45 -12.171 -7.253 2.296 1.00 0.00 C ATOM 0 H LEU A 45 -11.047 -8.132 -1.177 1.00 0.00 H new ATOM 0 HA LEU A 45 -8.564 -9.032 0.290 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -10.822 -9.722 1.779 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -9.821 -8.314 2.075 1.00 0.00 H new ATOM 0 HG LEU A 45 -11.324 -7.100 0.317 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -13.602 -8.047 0.118 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -12.387 -9.151 -0.569 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -13.086 -9.483 1.034 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -13.016 -6.603 2.068 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -12.493 -8.039 2.979 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -11.379 -6.668 2.763 1.00 0.00 H new ATOM 686 N THR A 46 -9.122 -11.483 0.054 1.00 0.00 N ATOM 687 CA THR A 46 -9.334 -12.895 -0.372 1.00 0.00 C ATOM 688 C THR A 46 -9.861 -13.730 0.796 1.00 0.00 C ATOM 689 O THR A 46 -9.478 -13.524 1.930 1.00 0.00 O ATOM 690 CB THR A 46 -7.951 -13.389 -0.800 1.00 0.00 C ATOM 691 OG1 THR A 46 -7.167 -13.652 0.356 1.00 0.00 O ATOM 692 CG2 THR A 46 -7.258 -12.322 -1.653 1.00 0.00 C ATOM 0 H THR A 46 -8.343 -11.334 0.695 1.00 0.00 H new ATOM 0 HA THR A 46 -10.066 -12.977 -1.175 1.00 0.00 H new ATOM 0 HB THR A 46 -8.060 -14.301 -1.386 1.00 0.00 H new ATOM 0 HG1 THR A 46 -6.281 -13.970 0.085 1.00 0.00 H new ATOM 0 HG21 THR A 46 -6.274 -12.680 -1.954 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.858 -12.119 -2.540 1.00 0.00 H new ATOM 0 HG23 THR A 46 -7.149 -11.406 -1.072 1.00 0.00 H new ATOM 700 N PRO A 47 -10.717 -14.662 0.472 1.00 0.00 N ATOM 701 CA PRO A 47 -11.292 -15.554 1.505 1.00 0.00 C ATOM 702 C PRO A 47 -10.216 -16.518 2.015 1.00 0.00 C ATOM 703 O PRO A 47 -10.436 -17.287 2.930 1.00 0.00 O ATOM 704 CB PRO A 47 -12.399 -16.298 0.762 1.00 0.00 C ATOM 705 CG PRO A 47 -11.995 -16.251 -0.677 1.00 0.00 C ATOM 706 CD PRO A 47 -11.221 -14.971 -0.870 1.00 0.00 C ATOM 0 HA PRO A 47 -11.668 -15.025 2.381 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -12.489 -17.326 1.114 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -13.367 -15.822 0.916 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -11.383 -17.115 -0.935 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -12.871 -16.275 -1.326 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -10.407 -15.099 -1.583 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -11.857 -14.173 -1.252 1.00 0.00 H new ATOM 714 N SER A 48 -9.048 -16.475 1.428 1.00 0.00 N ATOM 715 CA SER A 48 -7.950 -17.377 1.872 1.00 0.00 C ATOM 716 C SER A 48 -7.337 -16.858 3.177 1.00 0.00 C ATOM 717 O SER A 48 -6.735 -17.598 3.927 1.00 0.00 O ATOM 718 CB SER A 48 -6.920 -17.327 0.744 1.00 0.00 C ATOM 719 OG SER A 48 -5.612 -17.333 1.301 1.00 0.00 O ATOM 0 H SER A 48 -8.809 -15.851 0.658 1.00 0.00 H new ATOM 0 HA SER A 48 -8.299 -18.392 2.064 1.00 0.00 H new ATOM 0 HB2 SER A 48 -7.049 -18.182 0.080 1.00 0.00 H new ATOM 0 HB3 SER A 48 -7.067 -16.431 0.141 1.00 0.00 H new ATOM 0 HG SER A 48 -4.949 -17.303 0.580 1.00 0.00 H new ATOM 725 N SER A 49 -7.484 -15.587 3.452 1.00 0.00 N ATOM 726 CA SER A 49 -6.903 -15.029 4.709 1.00 0.00 C ATOM 727 C SER A 49 -7.791 -13.911 5.268 1.00 0.00 C ATOM 728 O SER A 49 -7.409 -13.204 6.179 1.00 0.00 O ATOM 729 CB SER A 49 -5.540 -14.473 4.305 1.00 0.00 C ATOM 730 OG SER A 49 -4.653 -14.561 5.412 1.00 0.00 O ATOM 0 H SER A 49 -7.978 -14.916 2.864 1.00 0.00 H new ATOM 0 HA SER A 49 -6.824 -15.786 5.489 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.142 -15.033 3.459 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.638 -13.436 3.983 1.00 0.00 H new ATOM 0 HG SER A 49 -3.776 -14.207 5.157 1.00 0.00 H new ATOM 736 N LYS A 50 -8.971 -13.750 4.738 1.00 0.00 N ATOM 737 CA LYS A 50 -9.884 -12.679 5.248 1.00 0.00 C ATOM 738 C LYS A 50 -9.105 -11.377 5.468 1.00 0.00 C ATOM 739 O LYS A 50 -8.890 -10.955 6.587 1.00 0.00 O ATOM 740 CB LYS A 50 -10.455 -13.181 6.592 1.00 0.00 C ATOM 741 CG LYS A 50 -10.108 -14.658 6.831 1.00 0.00 C ATOM 742 CD LYS A 50 -11.006 -15.223 7.934 1.00 0.00 C ATOM 743 CE LYS A 50 -10.335 -16.446 8.567 1.00 0.00 C ATOM 744 NZ LYS A 50 -10.970 -16.584 9.908 1.00 0.00 N ATOM 0 H LYS A 50 -9.346 -14.312 3.974 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.680 -12.475 4.532 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -10.058 -12.576 7.407 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.538 -13.054 6.599 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -10.242 -15.227 5.911 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -9.060 -14.755 7.116 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -11.189 -14.462 8.693 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -11.976 -15.501 7.521 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -10.492 -17.339 7.962 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -9.258 -16.305 8.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -10.561 -17.402 10.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -10.798 -15.722 10.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -11.994 -16.724 9.794 1.00 0.00 H new ATOM 758 N LYS A 51 -8.683 -10.734 4.412 1.00 0.00 N ATOM 759 CA LYS A 51 -7.924 -9.458 4.572 1.00 0.00 C ATOM 760 C LYS A 51 -7.829 -8.731 3.228 1.00 0.00 C ATOM 761 O LYS A 51 -7.528 -9.333 2.216 1.00 0.00 O ATOM 762 CB LYS A 51 -6.536 -9.877 5.060 1.00 0.00 C ATOM 763 CG LYS A 51 -6.097 -8.957 6.204 1.00 0.00 C ATOM 764 CD LYS A 51 -4.655 -8.500 5.968 1.00 0.00 C ATOM 765 CE LYS A 51 -4.404 -7.189 6.717 1.00 0.00 C ATOM 766 NZ LYS A 51 -4.841 -6.119 5.777 1.00 0.00 N ATOM 0 H LYS A 51 -8.830 -11.035 3.449 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.407 -8.774 5.269 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -6.555 -10.913 5.399 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -5.819 -9.823 4.241 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.758 -8.093 6.264 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -6.172 -9.482 7.156 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -3.959 -9.266 6.311 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -4.476 -8.362 4.902 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -4.970 -7.152 7.648 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.352 -7.079 6.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -5.216 -5.314 6.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -4.030 -5.805 5.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -5.583 -6.490 5.149 1.00 0.00 H new ATOM 780 N PRO A 52 -8.097 -7.453 3.263 1.00 0.00 N ATOM 781 CA PRO A 52 -8.051 -6.631 2.029 1.00 0.00 C ATOM 782 C PRO A 52 -6.606 -6.400 1.584 1.00 0.00 C ATOM 783 O PRO A 52 -5.755 -6.028 2.369 1.00 0.00 O ATOM 784 CB PRO A 52 -8.705 -5.319 2.450 1.00 0.00 C ATOM 785 CG PRO A 52 -8.511 -5.244 3.931 1.00 0.00 C ATOM 786 CD PRO A 52 -8.464 -6.661 4.443 1.00 0.00 C ATOM 0 HA PRO A 52 -8.552 -7.104 1.184 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -8.242 -4.469 1.948 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -9.763 -5.305 2.190 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -7.588 -4.716 4.173 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -9.326 -4.692 4.399 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -7.731 -6.773 5.242 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -9.427 -6.971 4.848 1.00 0.00 H new ATOM 794 N VAL A 53 -6.323 -6.610 0.327 1.00 0.00 N ATOM 795 CA VAL A 53 -4.934 -6.391 -0.171 1.00 0.00 C ATOM 796 C VAL A 53 -4.946 -5.403 -1.340 1.00 0.00 C ATOM 797 O VAL A 53 -5.738 -5.513 -2.254 1.00 0.00 O ATOM 798 CB VAL A 53 -4.440 -7.767 -0.629 1.00 0.00 C ATOM 799 CG1 VAL A 53 -4.803 -8.816 0.423 1.00 0.00 C ATOM 800 CG2 VAL A 53 -5.095 -8.140 -1.962 1.00 0.00 C ATOM 0 H VAL A 53 -6.992 -6.923 -0.376 1.00 0.00 H new ATOM 0 HA VAL A 53 -4.285 -5.970 0.597 1.00 0.00 H new ATOM 0 HB VAL A 53 -3.358 -7.733 -0.756 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.452 -9.795 0.097 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -4.332 -8.558 1.371 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -5.885 -8.843 0.551 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -4.739 -9.119 -2.281 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.178 -8.170 -1.840 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -4.835 -7.396 -2.716 1.00 0.00 H new ATOM 810 N ARG A 54 -4.073 -4.435 -1.317 1.00 0.00 N ATOM 811 CA ARG A 54 -4.038 -3.441 -2.426 1.00 0.00 C ATOM 812 C ARG A 54 -3.244 -3.999 -3.609 1.00 0.00 C ATOM 813 O ARG A 54 -2.133 -4.464 -3.461 1.00 0.00 O ATOM 814 CB ARG A 54 -3.341 -2.215 -1.837 1.00 0.00 C ATOM 815 CG ARG A 54 -4.085 -0.950 -2.268 1.00 0.00 C ATOM 816 CD ARG A 54 -3.121 0.237 -2.257 1.00 0.00 C ATOM 817 NE ARG A 54 -3.637 1.145 -1.194 1.00 0.00 N ATOM 818 CZ ARG A 54 -4.494 2.081 -1.497 1.00 0.00 C ATOM 819 NH1 ARG A 54 -5.357 1.887 -2.459 1.00 0.00 N ATOM 820 NH2 ARG A 54 -4.493 3.207 -0.838 1.00 0.00 N ATOM 0 H ARG A 54 -3.383 -4.289 -0.580 1.00 0.00 H new ATOM 0 HA ARG A 54 -5.034 -3.201 -2.799 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -3.318 -2.284 -0.749 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.306 -2.174 -2.176 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -4.503 -1.083 -3.266 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -4.921 -0.760 -1.595 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -2.102 -0.084 -2.041 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -3.099 0.736 -3.226 1.00 0.00 H new ATOM 0 HE ARG A 54 -3.321 1.035 -0.231 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -5.360 1.005 -2.971 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -6.028 2.617 -2.697 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -3.822 3.357 -0.085 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -5.164 3.938 -1.076 1.00 0.00 H new ATOM 834 N VAL A 55 -3.812 -3.955 -4.782 1.00 0.00 N ATOM 835 CA VAL A 55 -3.097 -4.484 -5.978 1.00 0.00 C ATOM 836 C VAL A 55 -3.602 -3.785 -7.243 1.00 0.00 C ATOM 837 O VAL A 55 -4.707 -3.280 -7.286 1.00 0.00 O ATOM 838 CB VAL A 55 -3.435 -5.977 -6.017 1.00 0.00 C ATOM 839 CG1 VAL A 55 -2.740 -6.687 -4.853 1.00 0.00 C ATOM 840 CG2 VAL A 55 -4.950 -6.163 -5.895 1.00 0.00 C ATOM 0 H VAL A 55 -4.741 -3.575 -4.965 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.022 -4.313 -5.927 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.092 -6.402 -6.961 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.980 -7.750 -4.880 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -1.661 -6.556 -4.939 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.083 -6.261 -3.910 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -5.189 -7.226 -5.923 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.294 -5.738 -4.952 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.447 -5.657 -6.723 1.00 0.00 H new ATOM 850 N CYS A 56 -2.803 -3.751 -8.273 1.00 0.00 N ATOM 851 CA CYS A 56 -3.245 -3.080 -9.532 1.00 0.00 C ATOM 852 C CYS A 56 -4.536 -3.720 -10.048 1.00 0.00 C ATOM 853 O CYS A 56 -4.840 -4.858 -9.746 1.00 0.00 O ATOM 854 CB CYS A 56 -2.099 -3.292 -10.525 1.00 0.00 C ATOM 855 SG CYS A 56 -1.784 -5.064 -10.722 1.00 0.00 S ATOM 0 H CYS A 56 -1.867 -4.156 -8.300 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.456 -2.021 -9.382 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -2.352 -2.848 -11.488 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -1.199 -2.790 -10.170 1.00 0.00 H new ATOM 861 N ASP A 57 -5.299 -2.998 -10.823 1.00 0.00 N ATOM 862 CA ASP A 57 -6.571 -3.563 -11.359 1.00 0.00 C ATOM 863 C ASP A 57 -6.347 -4.995 -11.852 1.00 0.00 C ATOM 864 O ASP A 57 -7.089 -5.898 -11.523 1.00 0.00 O ATOM 865 CB ASP A 57 -6.948 -2.646 -12.523 1.00 0.00 C ATOM 866 CG ASP A 57 -6.991 -1.196 -12.034 1.00 0.00 C ATOM 867 OD1 ASP A 57 -5.961 -0.543 -12.086 1.00 0.00 O ATOM 868 OD2 ASP A 57 -8.051 -0.765 -11.613 1.00 0.00 O ATOM 0 H ASP A 57 -5.096 -2.040 -11.109 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.356 -3.608 -10.604 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.223 -2.748 -13.330 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.918 -2.934 -12.928 1.00 0.00 H new ATOM 873 N ALA A 58 -5.329 -5.206 -12.640 1.00 0.00 N ATOM 874 CA ALA A 58 -5.052 -6.578 -13.155 1.00 0.00 C ATOM 875 C ALA A 58 -5.203 -7.612 -12.036 1.00 0.00 C ATOM 876 O ALA A 58 -5.781 -8.665 -12.224 1.00 0.00 O ATOM 877 CB ALA A 58 -3.602 -6.528 -13.636 1.00 0.00 C ATOM 0 H ALA A 58 -4.676 -4.487 -12.950 1.00 0.00 H new ATOM 0 HA ALA A 58 -5.743 -6.866 -13.947 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -3.316 -7.502 -14.032 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.504 -5.775 -14.418 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -2.950 -6.271 -12.801 1.00 0.00 H new ATOM 883 N CYS A 59 -4.683 -7.321 -10.876 1.00 0.00 N ATOM 884 CA CYS A 59 -4.790 -8.287 -9.747 1.00 0.00 C ATOM 885 C CYS A 59 -6.170 -8.188 -9.091 1.00 0.00 C ATOM 886 O CYS A 59 -6.805 -9.185 -8.815 1.00 0.00 O ATOM 887 CB CYS A 59 -3.696 -7.871 -8.764 1.00 0.00 C ATOM 888 SG CYS A 59 -2.106 -8.543 -9.310 1.00 0.00 S ATOM 0 H CYS A 59 -4.188 -6.455 -10.661 1.00 0.00 H new ATOM 0 HA CYS A 59 -4.671 -9.319 -10.076 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.642 -6.784 -8.703 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.933 -8.235 -7.764 1.00 0.00 H new ATOM 894 N PHE A 60 -6.644 -6.996 -8.840 1.00 0.00 N ATOM 895 CA PHE A 60 -7.986 -6.859 -8.205 1.00 0.00 C ATOM 896 C PHE A 60 -8.990 -7.759 -8.925 1.00 0.00 C ATOM 897 O PHE A 60 -9.903 -8.292 -8.326 1.00 0.00 O ATOM 898 CB PHE A 60 -8.369 -5.387 -8.369 1.00 0.00 C ATOM 899 CG PHE A 60 -9.731 -5.159 -7.760 1.00 0.00 C ATOM 900 CD1 PHE A 60 -9.857 -4.994 -6.376 1.00 0.00 C ATOM 901 CD2 PHE A 60 -10.869 -5.118 -8.576 1.00 0.00 C ATOM 902 CE1 PHE A 60 -11.118 -4.787 -5.807 1.00 0.00 C ATOM 903 CE2 PHE A 60 -12.131 -4.913 -8.007 1.00 0.00 C ATOM 904 CZ PHE A 60 -12.256 -4.747 -6.622 1.00 0.00 C ATOM 0 H PHE A 60 -6.165 -6.119 -9.045 1.00 0.00 H new ATOM 0 HA PHE A 60 -7.979 -7.153 -7.155 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -7.629 -4.750 -7.884 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -8.379 -5.117 -9.425 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -8.980 -5.027 -5.747 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -10.772 -5.245 -9.644 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -11.214 -4.658 -4.739 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -13.008 -4.883 -8.636 1.00 0.00 H new ATOM 0 HZ PHE A 60 -13.230 -4.588 -6.183 1.00 0.00 H new ATOM 914 N ASN A 61 -8.826 -7.939 -10.208 1.00 0.00 N ATOM 915 CA ASN A 61 -9.768 -8.812 -10.964 1.00 0.00 C ATOM 916 C ASN A 61 -9.390 -10.284 -10.751 1.00 0.00 C ATOM 917 O ASN A 61 -10.235 -11.128 -10.524 1.00 0.00 O ATOM 918 CB ASN A 61 -9.615 -8.378 -12.436 1.00 0.00 C ATOM 919 CG ASN A 61 -8.775 -9.389 -13.228 1.00 0.00 C ATOM 920 OD1 ASN A 61 -9.133 -10.545 -13.329 1.00 0.00 O ATOM 921 ND2 ASN A 61 -7.667 -8.999 -13.794 1.00 0.00 N ATOM 0 H ASN A 61 -8.081 -7.519 -10.764 1.00 0.00 H new ATOM 0 HA ASN A 61 -10.803 -8.715 -10.637 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -10.600 -8.281 -12.894 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -9.145 -7.396 -12.481 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -7.102 -9.665 -14.321 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -7.365 -8.028 -13.710 1.00 0.00 H new ATOM 928 N ASP A 62 -8.123 -10.593 -10.815 1.00 0.00 N ATOM 929 CA ASP A 62 -7.686 -12.003 -10.610 1.00 0.00 C ATOM 930 C ASP A 62 -8.230 -12.521 -9.278 1.00 0.00 C ATOM 931 O ASP A 62 -8.689 -13.641 -9.174 1.00 0.00 O ATOM 932 CB ASP A 62 -6.159 -11.942 -10.582 1.00 0.00 C ATOM 933 CG ASP A 62 -5.609 -12.286 -11.967 1.00 0.00 C ATOM 934 OD1 ASP A 62 -6.173 -13.159 -12.606 1.00 0.00 O ATOM 935 OD2 ASP A 62 -4.634 -11.670 -12.366 1.00 0.00 O ATOM 0 H ASP A 62 -7.371 -9.929 -11.001 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.049 -12.674 -11.389 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -5.830 -10.946 -10.285 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -5.770 -12.640 -9.841 1.00 0.00 H new ATOM 940 N LEU A 63 -8.194 -11.705 -8.261 1.00 0.00 N ATOM 941 CA LEU A 63 -8.722 -12.140 -6.938 1.00 0.00 C ATOM 942 C LEU A 63 -10.232 -12.350 -7.039 1.00 0.00 C ATOM 943 O LEU A 63 -10.794 -13.222 -6.407 1.00 0.00 O ATOM 944 CB LEU A 63 -8.396 -10.991 -5.985 1.00 0.00 C ATOM 945 CG LEU A 63 -6.877 -10.853 -5.864 1.00 0.00 C ATOM 946 CD1 LEU A 63 -6.519 -9.415 -5.487 1.00 0.00 C ATOM 947 CD2 LEU A 63 -6.366 -11.808 -4.783 1.00 0.00 C ATOM 0 H LEU A 63 -7.822 -10.756 -8.289 1.00 0.00 H new ATOM 0 HA LEU A 63 -8.287 -13.079 -6.596 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -8.829 -10.062 -6.355 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -8.835 -11.180 -5.005 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.413 -11.100 -6.819 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -5.437 -9.320 -5.402 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -6.883 -8.735 -6.257 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -6.982 -9.163 -4.533 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.284 -11.712 -4.695 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -6.831 -11.560 -3.829 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -6.618 -12.833 -5.054 1.00 0.00 H new ATOM 959 N GLN A 64 -10.888 -11.563 -7.845 1.00 0.00 N ATOM 960 CA GLN A 64 -12.361 -11.718 -8.008 1.00 0.00 C ATOM 961 C GLN A 64 -12.657 -12.905 -8.928 1.00 0.00 C ATOM 962 O GLN A 64 -13.792 -13.308 -9.093 1.00 0.00 O ATOM 963 CB GLN A 64 -12.826 -10.412 -8.655 1.00 0.00 C ATOM 964 CG GLN A 64 -13.768 -9.671 -7.703 1.00 0.00 C ATOM 965 CD GLN A 64 -12.949 -8.983 -6.609 1.00 0.00 C ATOM 966 OE1 GLN A 64 -11.916 -9.478 -6.205 1.00 0.00 O ATOM 967 NE2 GLN A 64 -13.369 -7.852 -6.110 1.00 0.00 N ATOM 0 H GLN A 64 -10.467 -10.817 -8.399 1.00 0.00 H new ATOM 0 HA GLN A 64 -12.869 -11.906 -7.062 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -11.966 -9.786 -8.891 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -13.335 -10.622 -9.595 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -14.352 -8.933 -8.253 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -14.476 -10.370 -7.257 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -14.236 -7.436 -6.449 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -12.830 -7.385 -5.381 1.00 0.00 H new ATOM 976 N GLY A 65 -11.643 -13.467 -9.530 1.00 0.00 N ATOM 977 CA GLY A 65 -11.866 -14.626 -10.442 1.00 0.00 C ATOM 978 C GLY A 65 -10.754 -14.675 -11.492 1.00 0.00 C ATOM 979 O GLY A 65 -9.892 -13.812 -11.458 1.00 0.00 O ATOM 980 OXT GLY A 65 -10.783 -15.578 -12.314 1.00 0.00 O ATOM 0 H GLY A 65 -10.671 -13.174 -9.430 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -11.881 -15.554 -9.870 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -12.837 -14.536 -10.930 1.00 0.00 H new TER 984 GLY A 65 HETATM 985 ZN ZN A 66 -0.886 4.525 -13.321 1.00 0.00 ZN HETATM 986 ZN ZN A 67 -0.116 -6.758 -9.790 1.00 0.00 ZN HETATM 987 C1 ITP A 68 0.718 3.640 1.547 1.00 20.00 C HETATM 988 O1 ITP A 68 1.939 3.775 2.417 1.00 20.00 O HETATM 989 C2 ITP A 68 -0.178 2.418 1.693 1.00 20.00 C HETATM 990 O2 ITP A 68 -0.650 2.200 3.051 1.00 20.00 O HETATM 991 C3 ITP A 68 0.635 1.256 1.185 1.00 20.00 C HETATM 992 O3 ITP A 68 1.764 1.082 1.997 1.00 20.00 O HETATM 993 C4 ITP A 68 1.003 1.430 -0.357 1.00 20.00 C HETATM 994 O4 ITP A 68 -0.207 1.627 -1.074 1.00 20.00 O HETATM 995 C5 ITP A 68 1.825 2.660 -0.560 1.00 20.00 C HETATM 996 O5 ITP A 68 3.115 2.448 0.119 1.00 20.00 O HETATM 997 C6 ITP A 68 1.148 3.902 0.064 1.00 20.00 C HETATM 998 O6 ITP A 68 -0.015 4.116 -0.656 1.00 20.00 O HETATM 999 P1 ITP A 68 2.927 5.098 2.526 1.00 20.00 P HETATM 1000 OP1 ITP A 68 3.868 5.095 1.404 1.00 20.00 O HETATM 1001 OP2 ITP A 68 3.659 5.036 3.820 1.00 20.00 O HETATM 1002 OP3 ITP A 68 1.788 6.074 2.518 1.00 20.00 O HETATM 1003 P3 ITP A 68 1.955 -0.166 2.879 1.00 20.00 P HETATM 1004 O10 ITP A 68 1.004 0.119 3.871 1.00 20.00 O HETATM 1005 O11 ITP A 68 1.718 -1.199 1.887 1.00 20.00 O HETATM 1006 O12 ITP A 68 3.322 -0.113 3.291 1.00 20.00 O HETATM 0 HO6 ITP A 68 0.171 4.023 -1.614 1.00 20.00 H new HETATM 0 HO5 ITP A 68 3.447 1.548 -0.082 1.00 20.00 H new HETATM 0 HO4 ITP A 68 -0.527 2.542 -0.931 1.00 20.00 H new HETATM 0 HO2 ITP A 68 -0.148 1.463 3.457 1.00 20.00 H new HETATM 0 H6 ITP A 68 1.844 4.741 0.040 1.00 20.00 H new HETATM 0 H5 ITP A 68 1.945 2.836 -1.629 1.00 20.00 H new HETATM 0 H4 ITP A 68 1.552 0.550 -0.693 1.00 20.00 H new HETATM 0 H3 ITP A 68 0.038 0.346 1.245 1.00 20.00 H new HETATM 0 H2 ITP A 68 -1.096 2.553 1.121 1.00 20.00 H new HETATM 0 H1 ITP A 68 0.030 4.396 1.925 1.00 20.00 H new