USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=18 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 26 HIS : no HE2:sc= -5.62! C(o=-8.4!,f=-8.2!) USER MOD Set 1.2: A 40 SER OG : rot -79:sc= -2.74! USER MOD Set 2.1: A 10 GLN : amide:sc= -6.25! C(o=-14!,f=-11!) USER MOD Set 2.2: A 11 ASN : amide:sc= -7.29! K(o=-14!,f=-9.2) USER MOD Single : A 1 ARG N :NH3+ 135:sc= 0.0867 (180deg=-0.364) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -1.33 K(o=-1.3,f=-7.7!) USER MOD Single : A 12 CYS SG : rot -24:sc= -10.5! USER MOD Single : A 13 MET CE :methyl 165:sc= -5.82! (180deg=-6.86!) USER MOD Single : A 17 LYS NZ :NH3+ 164:sc= -4.04! (180deg=-5.46!) USER MOD Single : A 20 SER OG : rot 180:sc= 0.00321 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HE2:sc= -18.3! C(o=-18!,f=-22!) USER MOD Single : A 28 CYS SG : rot -150:sc= -0.248 USER MOD Single : A 30 GLN : amide:sc= -0.823 K(o=-0.82,f=-3!) USER MOD Single : A 33 ASN : amide:sc= -5.41! C(o=-5.4!,f=-3.2!) USER MOD Single : A 39 CYS SG : rot 98:sc= -5.11! USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -0.139 X(o=-0.14,f=-0.11) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.414 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -0.545 K(o=-0.54,f=-2.4!) USER MOD Single : A 64 GLN : amide:sc= 0.0105 X(o=0.011,f=0) USER MOD Single : A 68 ITP O2 : rot -132:sc= 0.596 USER MOD Single : A 68 ITP O4 : rot -70:sc= -1.27! USER MOD Single : A 68 ITP O5 : rot 124:sc= 1.14 USER MOD Single : A 68 ITP O6 : rot -9:sc= 0.411 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.544 -5.525 -0.905 1.00 0.00 N ATOM 2 CA ARG A 1 13.691 -6.789 -1.686 1.00 0.00 C ATOM 3 C ARG A 1 12.382 -7.582 -1.659 1.00 0.00 C ATOM 4 O ARG A 1 11.492 -7.303 -0.881 1.00 0.00 O ATOM 5 CB ARG A 1 14.804 -7.565 -0.981 1.00 0.00 C ATOM 6 CG ARG A 1 14.345 -7.953 0.426 1.00 0.00 C ATOM 7 CD ARG A 1 15.137 -9.172 0.905 1.00 0.00 C ATOM 8 NE ARG A 1 15.248 -9.004 2.380 1.00 0.00 N ATOM 9 CZ ARG A 1 14.169 -8.919 3.109 1.00 0.00 C ATOM 10 NH1 ARG A 1 13.360 -9.939 3.200 1.00 0.00 N ATOM 11 NH2 ARG A 1 13.899 -7.813 3.748 1.00 0.00 N ATOM 0 H1 ARG A 1 14.378 -5.393 -0.297 1.00 0.00 H new ATOM 0 H2 ARG A 1 13.462 -4.720 -1.559 1.00 0.00 H new ATOM 0 H3 ARG A 1 12.690 -5.579 -0.314 1.00 0.00 H new ATOM 0 HA ARG A 1 13.927 -6.602 -2.734 1.00 0.00 H new ATOM 0 HB2 ARG A 1 15.056 -8.459 -1.552 1.00 0.00 H new ATOM 0 HB3 ARG A 1 15.707 -6.957 -0.925 1.00 0.00 H new ATOM 0 HG2 ARG A 1 14.493 -7.118 1.111 1.00 0.00 H new ATOM 0 HG3 ARG A 1 13.278 -8.178 0.423 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.625 -10.100 0.651 1.00 0.00 H new ATOM 0 HD3 ARG A 1 16.121 -9.212 0.437 1.00 0.00 H new ATOM 0 HE ARG A 1 16.167 -8.955 2.820 1.00 0.00 H new ATOM 0 HH11 ARG A 1 13.571 -10.803 2.701 1.00 0.00 H new ATOM 0 HH12 ARG A 1 12.517 -9.872 3.770 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.531 -7.016 3.677 1.00 0.00 H new ATOM 0 HH22 ARG A 1 13.056 -7.746 4.318 1.00 0.00 H new ATOM 27 N LYS A 2 12.260 -8.571 -2.501 1.00 0.00 N ATOM 28 CA LYS A 2 11.008 -9.383 -2.521 1.00 0.00 C ATOM 29 C LYS A 2 9.830 -8.529 -2.991 1.00 0.00 C ATOM 30 O LYS A 2 9.305 -8.716 -4.071 1.00 0.00 O ATOM 31 CB LYS A 2 10.802 -9.826 -1.073 1.00 0.00 C ATOM 32 CG LYS A 2 10.251 -11.252 -1.050 1.00 0.00 C ATOM 33 CD LYS A 2 11.407 -12.245 -1.178 1.00 0.00 C ATOM 34 CE LYS A 2 10.869 -13.672 -1.059 1.00 0.00 C ATOM 35 NZ LYS A 2 11.728 -14.320 -0.028 1.00 0.00 N ATOM 0 H LYS A 2 12.971 -8.853 -3.176 1.00 0.00 H new ATOM 0 HA LYS A 2 11.077 -10.231 -3.203 1.00 0.00 H new ATOM 0 HB2 LYS A 2 11.746 -9.781 -0.530 1.00 0.00 H new ATOM 0 HB3 LYS A 2 10.111 -9.150 -0.569 1.00 0.00 H new ATOM 0 HG2 LYS A 2 9.707 -11.428 -0.122 1.00 0.00 H new ATOM 0 HG3 LYS A 2 9.543 -11.393 -1.867 1.00 0.00 H new ATOM 0 HD2 LYS A 2 11.909 -12.113 -2.136 1.00 0.00 H new ATOM 0 HD3 LYS A 2 12.148 -12.058 -0.401 1.00 0.00 H new ATOM 0 HE2 LYS A 2 9.821 -13.676 -0.759 1.00 0.00 H new ATOM 0 HE3 LYS A 2 10.930 -14.198 -2.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 11.421 -15.304 0.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 12.719 -14.308 -0.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 11.644 -13.801 0.870 1.00 0.00 H new ATOM 49 N TRP A 3 9.410 -7.593 -2.185 1.00 0.00 N ATOM 50 CA TRP A 3 8.264 -6.727 -2.580 1.00 0.00 C ATOM 51 C TRP A 3 8.770 -5.348 -3.014 1.00 0.00 C ATOM 52 O TRP A 3 9.667 -4.789 -2.416 1.00 0.00 O ATOM 53 CB TRP A 3 7.408 -6.613 -1.319 1.00 0.00 C ATOM 54 CG TRP A 3 6.257 -7.565 -1.405 1.00 0.00 C ATOM 55 CD1 TRP A 3 4.963 -7.207 -1.563 1.00 0.00 C ATOM 56 CD2 TRP A 3 6.273 -9.023 -1.338 1.00 0.00 C ATOM 57 NE1 TRP A 3 4.183 -8.350 -1.598 1.00 0.00 N ATOM 58 CE2 TRP A 3 4.945 -9.493 -1.464 1.00 0.00 C ATOM 59 CE3 TRP A 3 7.301 -9.971 -1.183 1.00 0.00 C ATOM 60 CZ2 TRP A 3 4.646 -10.857 -1.436 1.00 0.00 C ATOM 61 CZ3 TRP A 3 7.003 -11.344 -1.155 1.00 0.00 C ATOM 62 CH2 TRP A 3 5.679 -11.785 -1.281 1.00 0.00 C ATOM 0 H TRP A 3 9.811 -7.391 -1.269 1.00 0.00 H new ATOM 0 HA TRP A 3 7.703 -7.137 -3.420 1.00 0.00 H new ATOM 0 HB2 TRP A 3 8.010 -6.834 -0.438 1.00 0.00 H new ATOM 0 HB3 TRP A 3 7.041 -5.593 -1.207 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.597 -6.194 -1.648 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.169 -8.348 -1.709 1.00 0.00 H new ATOM 0 HE3 TRP A 3 8.325 -9.642 -1.085 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.624 -11.192 -1.533 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 7.799 -12.064 -1.036 1.00 0.00 H new ATOM 0 HH2 TRP A 3 5.457 -12.842 -1.258 1.00 0.00 H new ATOM 73 N ALA A 4 8.199 -4.795 -4.050 1.00 0.00 N ATOM 74 CA ALA A 4 8.647 -3.452 -4.516 1.00 0.00 C ATOM 75 C ALA A 4 8.142 -2.376 -3.556 1.00 0.00 C ATOM 76 O ALA A 4 7.118 -1.760 -3.779 1.00 0.00 O ATOM 77 CB ALA A 4 8.019 -3.282 -5.900 1.00 0.00 C ATOM 0 H ALA A 4 7.444 -5.214 -4.592 1.00 0.00 H new ATOM 0 HA ALA A 4 9.733 -3.363 -4.554 1.00 0.00 H new ATOM 0 HB1 ALA A 4 8.303 -2.314 -6.312 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.372 -4.075 -6.560 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.934 -3.337 -5.816 1.00 0.00 H new ATOM 83 N GLU A 5 8.851 -2.148 -2.488 1.00 0.00 N ATOM 84 CA GLU A 5 8.411 -1.115 -1.508 1.00 0.00 C ATOM 85 C GLU A 5 9.449 0.006 -1.422 1.00 0.00 C ATOM 86 O GLU A 5 10.147 0.146 -0.437 1.00 0.00 O ATOM 87 CB GLU A 5 8.301 -1.853 -0.171 1.00 0.00 C ATOM 88 CG GLU A 5 9.535 -2.735 0.030 1.00 0.00 C ATOM 89 CD GLU A 5 9.803 -2.903 1.526 1.00 0.00 C ATOM 90 OE1 GLU A 5 8.912 -3.362 2.221 1.00 0.00 O ATOM 91 OE2 GLU A 5 10.897 -2.567 1.953 1.00 0.00 O ATOM 0 H GLU A 5 9.717 -2.632 -2.250 1.00 0.00 H new ATOM 0 HA GLU A 5 7.466 -0.651 -1.793 1.00 0.00 H new ATOM 0 HB2 GLU A 5 8.217 -1.136 0.646 1.00 0.00 H new ATOM 0 HB3 GLU A 5 7.398 -2.464 -0.154 1.00 0.00 H new ATOM 0 HG2 GLU A 5 9.379 -3.709 -0.434 1.00 0.00 H new ATOM 0 HG3 GLU A 5 10.400 -2.285 -0.457 1.00 0.00 H new ATOM 98 N ASP A 6 9.552 0.806 -2.446 1.00 0.00 N ATOM 99 CA ASP A 6 10.542 1.923 -2.429 1.00 0.00 C ATOM 100 C ASP A 6 11.969 1.371 -2.461 1.00 0.00 C ATOM 101 O ASP A 6 12.930 2.099 -2.312 1.00 0.00 O ATOM 102 CB ASP A 6 10.284 2.663 -1.118 1.00 0.00 C ATOM 103 CG ASP A 6 10.172 4.162 -1.396 1.00 0.00 C ATOM 104 OD1 ASP A 6 9.392 4.526 -2.260 1.00 0.00 O ATOM 105 OD2 ASP A 6 10.869 4.920 -0.743 1.00 0.00 O ATOM 0 H ASP A 6 8.993 0.736 -3.296 1.00 0.00 H new ATOM 0 HA ASP A 6 10.437 2.577 -3.294 1.00 0.00 H new ATOM 0 HB2 ASP A 6 9.367 2.298 -0.656 1.00 0.00 H new ATOM 0 HB3 ASP A 6 11.094 2.472 -0.414 1.00 0.00 H new ATOM 110 N ASN A 7 12.115 0.091 -2.659 1.00 0.00 N ATOM 111 CA ASN A 7 13.481 -0.500 -2.706 1.00 0.00 C ATOM 112 C ASN A 7 14.307 0.183 -3.796 1.00 0.00 C ATOM 113 O ASN A 7 15.477 0.459 -3.624 1.00 0.00 O ATOM 114 CB ASN A 7 13.262 -1.973 -3.044 1.00 0.00 C ATOM 115 CG ASN A 7 12.415 -2.080 -4.313 1.00 0.00 C ATOM 116 OD1 ASN A 7 11.269 -1.677 -4.329 1.00 0.00 O ATOM 117 ND2 ASN A 7 12.934 -2.608 -5.388 1.00 0.00 N ATOM 0 H ASN A 7 11.349 -0.570 -2.790 1.00 0.00 H new ATOM 0 HA ASN A 7 14.022 -0.374 -1.768 1.00 0.00 H new ATOM 0 HB2 ASN A 7 14.221 -2.471 -3.190 1.00 0.00 H new ATOM 0 HB3 ASN A 7 12.763 -2.478 -2.216 1.00 0.00 H new ATOM 0 HD21 ASN A 7 12.378 -2.682 -6.240 1.00 0.00 H new ATOM 0 HD22 ASN A 7 13.896 -2.947 -5.376 1.00 0.00 H new ATOM 124 N GLU A 8 13.702 0.458 -4.916 1.00 0.00 N ATOM 125 CA GLU A 8 14.444 1.126 -6.023 1.00 0.00 C ATOM 126 C GLU A 8 13.470 1.565 -7.119 1.00 0.00 C ATOM 127 O GLU A 8 13.825 1.647 -8.279 1.00 0.00 O ATOM 128 CB GLU A 8 15.401 0.060 -6.557 1.00 0.00 C ATOM 129 CG GLU A 8 16.844 0.455 -6.231 1.00 0.00 C ATOM 130 CD GLU A 8 17.772 -0.023 -7.350 1.00 0.00 C ATOM 131 OE1 GLU A 8 17.999 -1.219 -7.435 1.00 0.00 O ATOM 132 OE2 GLU A 8 18.243 0.816 -8.101 1.00 0.00 O ATOM 0 H GLU A 8 12.724 0.249 -5.114 1.00 0.00 H new ATOM 0 HA GLU A 8 14.972 2.018 -5.687 1.00 0.00 H new ATOM 0 HB2 GLU A 8 15.169 -0.907 -6.112 1.00 0.00 H new ATOM 0 HB3 GLU A 8 15.277 -0.047 -7.635 1.00 0.00 H new ATOM 0 HG2 GLU A 8 16.919 1.537 -6.119 1.00 0.00 H new ATOM 0 HG3 GLU A 8 17.147 0.015 -5.281 1.00 0.00 H new ATOM 139 N VAL A 9 12.243 1.845 -6.766 1.00 0.00 N ATOM 140 CA VAL A 9 11.253 2.272 -7.800 1.00 0.00 C ATOM 141 C VAL A 9 10.709 3.670 -7.492 1.00 0.00 C ATOM 142 O VAL A 9 10.197 3.928 -6.421 1.00 0.00 O ATOM 143 CB VAL A 9 10.116 1.249 -7.731 1.00 0.00 C ATOM 144 CG1 VAL A 9 9.298 1.313 -9.027 1.00 0.00 C ATOM 145 CG2 VAL A 9 10.693 -0.159 -7.556 1.00 0.00 C ATOM 0 H VAL A 9 11.884 1.797 -5.812 1.00 0.00 H new ATOM 0 HA VAL A 9 11.711 2.315 -8.788 1.00 0.00 H new ATOM 0 HB VAL A 9 9.474 1.478 -6.881 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.487 0.586 -8.982 1.00 0.00 H new ATOM 0 HG12 VAL A 9 8.882 2.313 -9.146 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.943 1.085 -9.876 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.879 -0.882 -7.508 1.00 0.00 H new ATOM 0 HG22 VAL A 9 11.339 -0.395 -8.402 1.00 0.00 H new ATOM 0 HG23 VAL A 9 11.273 -0.203 -6.634 1.00 0.00 H new ATOM 155 N GLN A 10 10.794 4.563 -8.437 1.00 0.00 N ATOM 156 CA GLN A 10 10.259 5.941 -8.225 1.00 0.00 C ATOM 157 C GLN A 10 9.302 6.277 -9.369 1.00 0.00 C ATOM 158 O GLN A 10 9.231 7.399 -9.832 1.00 0.00 O ATOM 159 CB GLN A 10 11.477 6.872 -8.243 1.00 0.00 C ATOM 160 CG GLN A 10 12.509 6.371 -9.259 1.00 0.00 C ATOM 161 CD GLN A 10 11.846 6.217 -10.629 1.00 0.00 C ATOM 162 OE1 GLN A 10 11.174 7.115 -11.095 1.00 0.00 O ATOM 163 NE2 GLN A 10 12.008 5.107 -11.297 1.00 0.00 N ATOM 0 H GLN A 10 11.213 4.399 -9.353 1.00 0.00 H new ATOM 0 HA GLN A 10 9.712 6.041 -7.288 1.00 0.00 H new ATOM 0 HB2 GLN A 10 11.166 7.885 -8.498 1.00 0.00 H new ATOM 0 HB3 GLN A 10 11.925 6.917 -7.250 1.00 0.00 H new ATOM 0 HG2 GLN A 10 13.341 7.072 -9.323 1.00 0.00 H new ATOM 0 HG3 GLN A 10 12.921 5.416 -8.933 1.00 0.00 H new ATOM 0 HE21 GLN A 10 12.573 4.353 -10.905 1.00 0.00 H new ATOM 0 HE22 GLN A 10 11.570 4.993 -12.211 1.00 0.00 H new ATOM 172 N ASN A 11 8.576 5.296 -9.831 1.00 0.00 N ATOM 173 CA ASN A 11 7.627 5.516 -10.957 1.00 0.00 C ATOM 174 C ASN A 11 6.602 4.376 -11.010 1.00 0.00 C ATOM 175 O ASN A 11 6.958 3.217 -10.942 1.00 0.00 O ATOM 176 CB ASN A 11 8.512 5.492 -12.205 1.00 0.00 C ATOM 177 CG ASN A 11 8.109 6.637 -13.122 1.00 0.00 C ATOM 178 OD1 ASN A 11 8.935 7.211 -13.805 1.00 0.00 O ATOM 179 ND2 ASN A 11 6.864 6.997 -13.162 1.00 0.00 N ATOM 0 H ASN A 11 8.601 4.342 -9.472 1.00 0.00 H new ATOM 0 HA ASN A 11 7.066 6.445 -10.861 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.561 5.586 -11.924 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.405 4.539 -12.724 1.00 0.00 H new ATOM 0 HD21 ASN A 11 6.574 7.764 -13.768 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.174 6.513 -12.587 1.00 0.00 H new ATOM 186 N CYS A 12 5.335 4.681 -11.130 1.00 0.00 N ATOM 187 CA CYS A 12 4.326 3.580 -11.183 1.00 0.00 C ATOM 188 C CYS A 12 4.676 2.594 -12.295 1.00 0.00 C ATOM 189 O CYS A 12 5.381 2.920 -13.231 1.00 0.00 O ATOM 190 CB CYS A 12 2.991 4.247 -11.499 1.00 0.00 C ATOM 191 SG CYS A 12 2.724 5.627 -10.373 1.00 0.00 S ATOM 0 H CYS A 12 4.960 5.627 -11.193 1.00 0.00 H new ATOM 0 HA CYS A 12 4.295 3.028 -10.243 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.984 4.599 -12.530 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.180 3.525 -11.404 1.00 0.00 H new ATOM 0 HG CYS A 12 3.415 5.441 -9.288 1.00 0.00 H new ATOM 197 N MET A 13 4.171 1.397 -12.212 1.00 0.00 N ATOM 198 CA MET A 13 4.454 0.395 -13.275 1.00 0.00 C ATOM 199 C MET A 13 3.386 0.490 -14.370 1.00 0.00 C ATOM 200 O MET A 13 3.344 -0.310 -15.284 1.00 0.00 O ATOM 201 CB MET A 13 4.379 -0.963 -12.574 1.00 0.00 C ATOM 202 CG MET A 13 5.734 -1.293 -11.950 1.00 0.00 C ATOM 203 SD MET A 13 6.675 -2.346 -13.081 1.00 0.00 S ATOM 204 CE MET A 13 6.354 -1.398 -14.589 1.00 0.00 C ATOM 0 H MET A 13 3.574 1.068 -11.453 1.00 0.00 H new ATOM 0 HA MET A 13 5.423 0.552 -13.749 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.608 -0.944 -11.804 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.098 -1.737 -13.288 1.00 0.00 H new ATOM 0 HG2 MET A 13 6.286 -0.376 -11.746 1.00 0.00 H new ATOM 0 HG3 MET A 13 5.594 -1.800 -10.995 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.049 -1.709 -15.369 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.332 -1.578 -14.921 1.00 0.00 H new ATOM 0 HE3 MET A 13 6.487 -0.335 -14.386 1.00 0.00 H new ATOM 214 N ALA A 14 2.516 1.462 -14.279 1.00 0.00 N ATOM 215 CA ALA A 14 1.444 1.605 -15.308 1.00 0.00 C ATOM 216 C ALA A 14 1.455 3.017 -15.899 1.00 0.00 C ATOM 217 O ALA A 14 2.073 3.270 -16.914 1.00 0.00 O ATOM 218 CB ALA A 14 0.137 1.352 -14.554 1.00 0.00 C ATOM 0 H ALA A 14 2.502 2.162 -13.537 1.00 0.00 H new ATOM 0 HA ALA A 14 1.579 0.914 -16.140 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.703 1.439 -15.243 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.152 0.350 -14.125 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.029 2.086 -13.756 1.00 0.00 H new ATOM 224 N CYS A 15 0.777 3.941 -15.272 1.00 0.00 N ATOM 225 CA CYS A 15 0.757 5.331 -15.806 1.00 0.00 C ATOM 226 C CYS A 15 2.190 5.812 -16.028 1.00 0.00 C ATOM 227 O CYS A 15 2.466 6.603 -16.910 1.00 0.00 O ATOM 228 CB CYS A 15 0.059 6.163 -14.730 1.00 0.00 C ATOM 229 SG CYS A 15 1.066 6.182 -13.229 1.00 0.00 S ATOM 0 H CYS A 15 0.239 3.793 -14.418 1.00 0.00 H new ATOM 0 HA CYS A 15 0.241 5.409 -16.763 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.098 7.181 -15.088 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.925 5.746 -14.515 1.00 0.00 H new ATOM 235 N GLY A 16 3.108 5.320 -15.241 1.00 0.00 N ATOM 236 CA GLY A 16 4.532 5.722 -15.403 1.00 0.00 C ATOM 237 C GLY A 16 4.733 7.175 -14.965 1.00 0.00 C ATOM 238 O GLY A 16 5.537 7.890 -15.528 1.00 0.00 O ATOM 0 H GLY A 16 2.931 4.654 -14.489 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.171 5.066 -14.811 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.833 5.605 -16.444 1.00 0.00 H new ATOM 242 N LYS A 17 4.025 7.622 -13.962 1.00 0.00 N ATOM 243 CA LYS A 17 4.209 9.029 -13.501 1.00 0.00 C ATOM 244 C LYS A 17 5.262 9.092 -12.394 1.00 0.00 C ATOM 245 O LYS A 17 5.352 8.213 -11.560 1.00 0.00 O ATOM 246 CB LYS A 17 2.845 9.481 -12.976 1.00 0.00 C ATOM 247 CG LYS A 17 2.484 8.695 -11.715 1.00 0.00 C ATOM 248 CD LYS A 17 2.878 9.500 -10.470 1.00 0.00 C ATOM 249 CE LYS A 17 2.248 10.899 -10.523 1.00 0.00 C ATOM 250 NZ LYS A 17 0.866 10.688 -11.040 1.00 0.00 N ATOM 0 H LYS A 17 3.333 7.079 -13.446 1.00 0.00 H new ATOM 0 HA LYS A 17 4.556 9.674 -14.308 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.866 10.548 -12.756 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.083 9.328 -13.740 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.415 8.485 -11.700 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.998 7.734 -11.715 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.549 8.978 -9.571 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.963 9.584 -10.410 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.233 11.361 -9.536 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.816 11.562 -11.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.292 11.535 -10.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.901 10.514 -12.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.439 9.868 -10.564 1.00 0.00 H new ATOM 264 N GLY A 18 6.059 10.125 -12.379 1.00 0.00 N ATOM 265 CA GLY A 18 7.103 10.241 -11.322 1.00 0.00 C ATOM 266 C GLY A 18 6.437 10.596 -9.993 1.00 0.00 C ATOM 267 O GLY A 18 6.034 11.719 -9.768 1.00 0.00 O ATOM 0 H GLY A 18 6.033 10.892 -13.051 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.649 9.302 -11.229 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.829 11.007 -11.594 1.00 0.00 H new ATOM 271 N PHE A 19 6.312 9.634 -9.124 1.00 0.00 N ATOM 272 CA PHE A 19 5.666 9.872 -7.799 1.00 0.00 C ATOM 273 C PHE A 19 5.977 11.273 -7.258 1.00 0.00 C ATOM 274 O PHE A 19 7.003 11.854 -7.551 1.00 0.00 O ATOM 275 CB PHE A 19 6.263 8.795 -6.895 1.00 0.00 C ATOM 276 CG PHE A 19 5.659 7.464 -7.269 1.00 0.00 C ATOM 277 CD1 PHE A 19 4.270 7.319 -7.279 1.00 0.00 C ATOM 278 CD2 PHE A 19 6.481 6.381 -7.616 1.00 0.00 C ATOM 279 CE1 PHE A 19 3.698 6.097 -7.632 1.00 0.00 C ATOM 280 CE2 PHE A 19 5.904 5.154 -7.969 1.00 0.00 C ATOM 281 CZ PHE A 19 4.512 5.016 -7.977 1.00 0.00 C ATOM 0 H PHE A 19 6.634 8.678 -9.275 1.00 0.00 H new ATOM 0 HA PHE A 19 4.579 9.820 -7.860 1.00 0.00 H new ATOM 0 HB2 PHE A 19 7.347 8.764 -7.008 1.00 0.00 H new ATOM 0 HB3 PHE A 19 6.058 9.023 -5.849 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.638 8.154 -7.013 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.555 6.493 -7.611 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.624 5.987 -7.639 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.532 4.317 -8.234 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.066 4.071 -8.251 1.00 0.00 H new ATOM 291 N SER A 20 5.086 11.815 -6.468 1.00 0.00 N ATOM 292 CA SER A 20 5.310 13.177 -5.897 1.00 0.00 C ATOM 293 C SER A 20 4.352 13.423 -4.725 1.00 0.00 C ATOM 294 O SER A 20 3.972 12.508 -4.021 1.00 0.00 O ATOM 295 CB SER A 20 5.010 14.143 -7.041 1.00 0.00 C ATOM 296 OG SER A 20 5.773 15.329 -6.867 1.00 0.00 O ATOM 0 H SER A 20 4.210 11.371 -6.193 1.00 0.00 H new ATOM 0 HA SER A 20 6.323 13.301 -5.514 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.252 13.679 -7.997 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.946 14.381 -7.062 1.00 0.00 H new ATOM 0 HG SER A 20 5.584 15.950 -7.601 1.00 0.00 H new ATOM 302 N VAL A 21 3.954 14.650 -4.511 1.00 0.00 N ATOM 303 CA VAL A 21 3.019 14.942 -3.383 1.00 0.00 C ATOM 304 C VAL A 21 1.565 14.814 -3.849 1.00 0.00 C ATOM 305 O VAL A 21 0.663 14.629 -3.056 1.00 0.00 O ATOM 306 CB VAL A 21 3.315 16.385 -2.975 1.00 0.00 C ATOM 307 CG1 VAL A 21 2.542 16.723 -1.699 1.00 0.00 C ATOM 308 CG2 VAL A 21 4.815 16.548 -2.717 1.00 0.00 C ATOM 0 H VAL A 21 4.234 15.459 -5.065 1.00 0.00 H new ATOM 0 HA VAL A 21 3.154 14.247 -2.555 1.00 0.00 H new ATOM 0 HB VAL A 21 3.009 17.057 -3.777 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.753 17.752 -1.408 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.473 16.609 -1.880 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.848 16.049 -0.899 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.024 17.577 -2.426 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.122 15.875 -1.916 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.369 16.308 -3.625 1.00 0.00 H new ATOM 318 N THR A 22 1.330 14.914 -5.128 1.00 0.00 N ATOM 319 CA THR A 22 -0.067 14.801 -5.638 1.00 0.00 C ATOM 320 C THR A 22 -0.441 13.330 -5.836 1.00 0.00 C ATOM 321 O THR A 22 -1.595 12.993 -6.014 1.00 0.00 O ATOM 322 CB THR A 22 -0.065 15.542 -6.975 1.00 0.00 C ATOM 323 OG1 THR A 22 -1.380 15.547 -7.515 1.00 0.00 O ATOM 324 CG2 THR A 22 0.884 14.843 -7.949 1.00 0.00 C ATOM 0 H THR A 22 2.042 15.069 -5.841 1.00 0.00 H new ATOM 0 HA THR A 22 -0.795 15.221 -4.944 1.00 0.00 H new ATOM 0 HB THR A 22 0.269 16.568 -6.820 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.380 16.023 -8.372 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.883 15.373 -8.901 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.893 14.840 -7.536 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.553 13.816 -8.105 1.00 0.00 H new ATOM 332 N VAL A 23 0.522 12.450 -5.806 1.00 0.00 N ATOM 333 CA VAL A 23 0.212 11.003 -5.991 1.00 0.00 C ATOM 334 C VAL A 23 1.136 10.144 -5.126 1.00 0.00 C ATOM 335 O VAL A 23 2.221 10.551 -4.762 1.00 0.00 O ATOM 336 CB VAL A 23 0.463 10.726 -7.473 1.00 0.00 C ATOM 337 CG1 VAL A 23 0.465 9.214 -7.713 1.00 0.00 C ATOM 338 CG2 VAL A 23 -0.645 11.371 -8.308 1.00 0.00 C ATOM 0 H VAL A 23 1.508 12.669 -5.662 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.810 10.765 -5.698 1.00 0.00 H new ATOM 0 HB VAL A 23 1.427 11.144 -7.763 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.644 9.014 -8.769 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.253 8.752 -7.118 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.500 8.798 -7.423 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.466 11.173 -9.365 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.609 10.952 -8.019 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -0.651 12.447 -8.136 1.00 0.00 H new ATOM 348 N ARG A 24 0.712 8.955 -4.797 1.00 0.00 N ATOM 349 CA ARG A 24 1.564 8.063 -3.958 1.00 0.00 C ATOM 350 C ARG A 24 2.011 6.849 -4.777 1.00 0.00 C ATOM 351 O ARG A 24 1.708 6.738 -5.947 1.00 0.00 O ATOM 352 CB ARG A 24 0.668 7.636 -2.797 1.00 0.00 C ATOM 353 CG ARG A 24 0.196 8.878 -2.035 1.00 0.00 C ATOM 354 CD ARG A 24 -0.498 8.451 -0.740 1.00 0.00 C ATOM 355 NE ARG A 24 0.603 7.993 0.152 1.00 0.00 N ATOM 356 CZ ARG A 24 0.459 8.048 1.448 1.00 0.00 C ATOM 357 NH1 ARG A 24 -0.596 7.524 2.010 1.00 0.00 N ATOM 358 NH2 ARG A 24 1.369 8.628 2.181 1.00 0.00 N ATOM 0 H ARG A 24 -0.188 8.562 -5.073 1.00 0.00 H new ATOM 0 HA ARG A 24 2.469 8.559 -3.606 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.190 7.078 -3.172 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.214 6.971 -2.128 1.00 0.00 H new ATOM 0 HG2 ARG A 24 1.045 9.523 -1.809 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.489 9.458 -2.653 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.048 9.280 -0.295 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.217 7.652 -0.922 1.00 0.00 H new ATOM 0 HE ARG A 24 1.470 7.636 -0.250 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.308 7.072 1.436 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.709 7.567 3.023 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.193 9.038 1.741 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.257 8.671 3.194 1.00 0.00 H new ATOM 372 N ARG A 25 2.738 5.945 -4.178 1.00 0.00 N ATOM 373 CA ARG A 25 3.216 4.746 -4.934 1.00 0.00 C ATOM 374 C ARG A 25 2.772 3.458 -4.247 1.00 0.00 C ATOM 375 O ARG A 25 3.523 2.849 -3.516 1.00 0.00 O ATOM 376 CB ARG A 25 4.750 4.834 -4.944 1.00 0.00 C ATOM 377 CG ARG A 25 5.251 5.597 -3.721 1.00 0.00 C ATOM 378 CD ARG A 25 6.771 5.762 -3.809 1.00 0.00 C ATOM 379 NE ARG A 25 7.222 5.949 -2.401 1.00 0.00 N ATOM 380 CZ ARG A 25 7.687 7.106 -2.011 1.00 0.00 C ATOM 381 NH1 ARG A 25 6.946 8.174 -2.110 1.00 0.00 N ATOM 382 NH2 ARG A 25 8.894 7.193 -1.523 1.00 0.00 N ATOM 0 H ARG A 25 3.023 5.982 -3.199 1.00 0.00 H new ATOM 0 HA ARG A 25 2.804 4.730 -5.943 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.177 3.831 -4.954 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.085 5.333 -5.853 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.771 6.574 -3.667 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.985 5.060 -2.810 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.237 4.886 -4.260 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.040 6.619 -4.426 1.00 0.00 H new ATOM 0 HE ARG A 25 7.168 5.173 -1.741 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.003 8.107 -2.492 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.310 9.077 -1.805 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.474 6.358 -1.446 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.257 8.096 -1.219 1.00 0.00 H new ATOM 396 N HIS A 26 1.566 3.033 -4.487 1.00 0.00 N ATOM 397 CA HIS A 26 1.081 1.776 -3.851 1.00 0.00 C ATOM 398 C HIS A 26 1.641 0.558 -4.590 1.00 0.00 C ATOM 399 O HIS A 26 1.514 0.446 -5.793 1.00 0.00 O ATOM 400 CB HIS A 26 -0.440 1.838 -3.976 1.00 0.00 C ATOM 401 CG HIS A 26 -0.926 3.165 -3.462 1.00 0.00 C ATOM 402 ND1 HIS A 26 -1.511 3.307 -2.215 1.00 0.00 N ATOM 403 CD2 HIS A 26 -0.919 4.421 -4.018 1.00 0.00 C ATOM 404 CE1 HIS A 26 -1.831 4.604 -2.060 1.00 0.00 C ATOM 405 NE2 HIS A 26 -1.493 5.328 -3.131 1.00 0.00 N ATOM 0 H HIS A 26 0.894 3.500 -5.096 1.00 0.00 H new ATOM 0 HA HIS A 26 1.400 1.683 -2.813 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.737 1.707 -5.017 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -0.897 1.026 -3.410 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -1.670 2.562 -1.536 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.528 4.667 -4.994 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.303 5.011 -1.178 1.00 0.00 H new ATOM 413 N HIS A 27 2.262 -0.359 -3.890 1.00 0.00 N ATOM 414 CA HIS A 27 2.817 -1.550 -4.592 1.00 0.00 C ATOM 415 C HIS A 27 1.775 -2.671 -4.659 1.00 0.00 C ATOM 416 O HIS A 27 1.118 -2.978 -3.685 1.00 0.00 O ATOM 417 CB HIS A 27 4.036 -2.001 -3.786 1.00 0.00 C ATOM 418 CG HIS A 27 4.597 -3.258 -4.387 1.00 0.00 C ATOM 419 ND1 HIS A 27 4.586 -4.465 -3.708 1.00 0.00 N ATOM 420 CD2 HIS A 27 5.183 -3.516 -5.602 1.00 0.00 C ATOM 421 CE1 HIS A 27 5.146 -5.387 -4.509 1.00 0.00 C ATOM 422 NE2 HIS A 27 5.529 -4.862 -5.677 1.00 0.00 N ATOM 0 H HIS A 27 2.406 -0.334 -2.880 1.00 0.00 H new ATOM 0 HA HIS A 27 3.092 -1.306 -5.618 1.00 0.00 H new ATOM 0 HB2 HIS A 27 4.793 -1.217 -3.783 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.754 -2.176 -2.748 1.00 0.00 H new ATOM 0 HD1 HIS A 27 4.219 -4.625 -2.770 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.350 -2.786 -6.380 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.271 -6.426 -4.242 1.00 0.00 H new ATOM 430 N CYS A 28 1.624 -3.290 -5.800 1.00 0.00 N ATOM 431 CA CYS A 28 0.631 -4.395 -5.921 1.00 0.00 C ATOM 432 C CYS A 28 1.114 -5.616 -5.134 1.00 0.00 C ATOM 433 O CYS A 28 2.077 -6.263 -5.499 1.00 0.00 O ATOM 434 CB CYS A 28 0.561 -4.710 -7.416 1.00 0.00 C ATOM 435 SG CYS A 28 -0.355 -6.252 -7.663 1.00 0.00 S ATOM 0 H CYS A 28 2.145 -3.078 -6.651 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.346 -4.121 -5.522 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.072 -3.894 -7.948 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.566 -4.801 -7.827 1.00 0.00 H new ATOM 0 HG CYS A 28 0.091 -6.857 -8.724 1.00 0.00 H new ATOM 441 N ARG A 29 0.458 -5.927 -4.048 1.00 0.00 N ATOM 442 CA ARG A 29 0.880 -7.097 -3.226 1.00 0.00 C ATOM 443 C ARG A 29 0.638 -8.405 -3.986 1.00 0.00 C ATOM 444 O ARG A 29 1.072 -9.462 -3.569 1.00 0.00 O ATOM 445 CB ARG A 29 0.006 -7.034 -1.973 1.00 0.00 C ATOM 446 CG ARG A 29 0.748 -6.278 -0.870 1.00 0.00 C ATOM 447 CD ARG A 29 0.682 -4.775 -1.149 1.00 0.00 C ATOM 448 NE ARG A 29 -0.098 -4.206 -0.015 1.00 0.00 N ATOM 449 CZ ARG A 29 0.437 -4.118 1.174 1.00 0.00 C ATOM 450 NH1 ARG A 29 1.714 -4.337 1.337 1.00 0.00 N ATOM 451 NH2 ARG A 29 -0.307 -3.811 2.202 1.00 0.00 N ATOM 0 H ARG A 29 -0.353 -5.420 -3.694 1.00 0.00 H new ATOM 0 HA ARG A 29 1.943 -7.068 -2.987 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.937 -6.536 -2.199 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.239 -8.041 -1.637 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.302 -6.499 0.100 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.787 -6.605 -0.825 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.680 -4.339 -1.200 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.196 -4.572 -2.103 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.054 -3.884 -0.167 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.297 -4.577 0.535 1.00 0.00 H new ATOM 0 HH12 ARG A 29 2.129 -4.268 2.266 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.305 -3.640 2.077 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.109 -3.742 3.131 1.00 0.00 H new ATOM 465 N GLN A 30 -0.048 -8.350 -5.094 1.00 0.00 N ATOM 466 CA GLN A 30 -0.308 -9.598 -5.868 1.00 0.00 C ATOM 467 C GLN A 30 0.869 -9.892 -6.803 1.00 0.00 C ATOM 468 O GLN A 30 1.740 -10.678 -6.488 1.00 0.00 O ATOM 469 CB GLN A 30 -1.579 -9.317 -6.670 1.00 0.00 C ATOM 470 CG GLN A 30 -2.739 -10.126 -6.082 1.00 0.00 C ATOM 471 CD GLN A 30 -2.691 -11.557 -6.620 1.00 0.00 C ATOM 472 OE1 GLN A 30 -1.627 -12.105 -6.832 1.00 0.00 O ATOM 473 NE2 GLN A 30 -3.810 -12.191 -6.850 1.00 0.00 N ATOM 0 H GLN A 30 -0.439 -7.498 -5.497 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.425 -10.468 -5.221 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.812 -8.253 -6.642 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.429 -9.583 -7.716 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.676 -10.134 -4.994 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.689 -9.660 -6.343 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.703 -11.731 -6.672 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.791 -13.146 -7.208 1.00 0.00 H new ATOM 482 N CYS A 31 0.904 -9.272 -7.953 1.00 0.00 N ATOM 483 CA CYS A 31 2.030 -9.525 -8.898 1.00 0.00 C ATOM 484 C CYS A 31 3.336 -8.954 -8.335 1.00 0.00 C ATOM 485 O CYS A 31 4.395 -9.529 -8.495 1.00 0.00 O ATOM 486 CB CYS A 31 1.640 -8.805 -10.191 1.00 0.00 C ATOM 487 SG CYS A 31 1.756 -7.015 -9.953 1.00 0.00 S ATOM 0 H CYS A 31 0.205 -8.604 -8.277 1.00 0.00 H new ATOM 0 HA CYS A 31 2.196 -10.590 -9.062 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.296 -9.117 -11.004 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.625 -9.078 -10.478 1.00 0.00 H new ATOM 493 N GLY A 32 3.269 -7.829 -7.675 1.00 0.00 N ATOM 494 CA GLY A 32 4.504 -7.225 -7.102 1.00 0.00 C ATOM 495 C GLY A 32 4.967 -6.069 -7.990 1.00 0.00 C ATOM 496 O GLY A 32 6.001 -6.140 -8.625 1.00 0.00 O ATOM 0 H GLY A 32 2.411 -7.303 -7.508 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.311 -6.866 -6.091 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.289 -7.978 -7.028 1.00 0.00 H new ATOM 500 N ASN A 33 4.211 -5.004 -8.047 1.00 0.00 N ATOM 501 CA ASN A 33 4.620 -3.854 -8.907 1.00 0.00 C ATOM 502 C ASN A 33 4.111 -2.528 -8.330 1.00 0.00 C ATOM 503 O ASN A 33 3.078 -2.471 -7.694 1.00 0.00 O ATOM 504 CB ASN A 33 3.975 -4.126 -10.265 1.00 0.00 C ATOM 505 CG ASN A 33 4.661 -5.325 -10.921 1.00 0.00 C ATOM 506 OD1 ASN A 33 4.004 -6.234 -11.388 1.00 0.00 O ATOM 507 ND2 ASN A 33 5.963 -5.366 -10.973 1.00 0.00 N ATOM 0 H ASN A 33 3.335 -4.881 -7.540 1.00 0.00 H new ATOM 0 HA ASN A 33 5.704 -3.766 -8.974 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.910 -4.325 -10.141 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.063 -3.248 -10.904 1.00 0.00 H new ATOM 0 HD21 ASN A 33 6.431 -6.162 -11.406 1.00 0.00 H new ATOM 0 HD22 ASN A 33 6.513 -4.602 -10.581 1.00 0.00 H new ATOM 514 N ILE A 34 4.837 -1.462 -8.551 1.00 0.00 N ATOM 515 CA ILE A 34 4.405 -0.136 -8.020 1.00 0.00 C ATOM 516 C ILE A 34 3.319 0.467 -8.921 1.00 0.00 C ATOM 517 O ILE A 34 3.231 0.161 -10.090 1.00 0.00 O ATOM 518 CB ILE A 34 5.669 0.726 -8.047 1.00 0.00 C ATOM 519 CG1 ILE A 34 6.652 0.220 -6.987 1.00 0.00 C ATOM 520 CG2 ILE A 34 5.306 2.182 -7.753 1.00 0.00 C ATOM 521 CD1 ILE A 34 6.103 0.506 -5.586 1.00 0.00 C ATOM 0 H ILE A 34 5.711 -1.454 -9.077 1.00 0.00 H new ATOM 0 HA ILE A 34 3.980 -0.207 -7.019 1.00 0.00 H new ATOM 0 HB ILE A 34 6.130 0.662 -9.033 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.815 -0.851 -7.111 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.619 0.706 -7.114 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.208 2.793 -7.773 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.607 2.542 -8.508 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.844 2.250 -6.768 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.808 0.143 -4.838 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.963 1.580 -5.462 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.147 -0.001 -5.459 1.00 0.00 H new ATOM 533 N PHE A 35 2.489 1.315 -8.380 1.00 0.00 N ATOM 534 CA PHE A 35 1.401 1.934 -9.197 1.00 0.00 C ATOM 535 C PHE A 35 0.957 3.255 -8.558 1.00 0.00 C ATOM 536 O PHE A 35 1.026 3.421 -7.356 1.00 0.00 O ATOM 537 CB PHE A 35 0.261 0.910 -9.156 1.00 0.00 C ATOM 538 CG PHE A 35 0.657 -0.330 -9.929 1.00 0.00 C ATOM 539 CD1 PHE A 35 0.993 -0.238 -11.286 1.00 0.00 C ATOM 540 CD2 PHE A 35 0.687 -1.573 -9.284 1.00 0.00 C ATOM 541 CE1 PHE A 35 1.357 -1.389 -11.996 1.00 0.00 C ATOM 542 CE2 PHE A 35 1.051 -2.724 -9.995 1.00 0.00 C ATOM 543 CZ PHE A 35 1.387 -2.631 -11.350 1.00 0.00 C ATOM 0 H PHE A 35 2.515 1.609 -7.404 1.00 0.00 H new ATOM 0 HA PHE A 35 1.715 2.161 -10.216 1.00 0.00 H new ATOM 0 HB2 PHE A 35 0.032 0.648 -8.123 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.644 1.342 -9.583 1.00 0.00 H new ATOM 0 HD1 PHE A 35 0.971 0.720 -11.784 1.00 0.00 H new ATOM 0 HD2 PHE A 35 0.429 -1.644 -8.238 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.615 -1.319 -13.042 1.00 0.00 H new ATOM 0 HE2 PHE A 35 1.072 -3.682 -9.498 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.670 -3.518 -11.898 1.00 0.00 H new ATOM 553 N CYS A 36 0.491 4.197 -9.340 1.00 0.00 N ATOM 554 CA CYS A 36 0.044 5.488 -8.733 1.00 0.00 C ATOM 555 C CYS A 36 -1.223 5.235 -7.918 1.00 0.00 C ATOM 556 O CYS A 36 -1.885 4.231 -8.087 1.00 0.00 O ATOM 557 CB CYS A 36 -0.265 6.461 -9.886 1.00 0.00 C ATOM 558 SG CYS A 36 -1.241 5.643 -11.171 1.00 0.00 S ATOM 0 H CYS A 36 0.402 4.131 -10.354 1.00 0.00 H new ATOM 0 HA CYS A 36 0.811 5.905 -8.081 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.809 7.324 -9.503 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.666 6.835 -10.312 1.00 0.00 H new ATOM 564 N ALA A 37 -1.578 6.132 -7.043 1.00 0.00 N ATOM 565 CA ALA A 37 -2.814 5.923 -6.239 1.00 0.00 C ATOM 566 C ALA A 37 -3.995 5.630 -7.172 1.00 0.00 C ATOM 567 O ALA A 37 -5.014 5.109 -6.759 1.00 0.00 O ATOM 568 CB ALA A 37 -3.029 7.240 -5.493 1.00 0.00 C ATOM 0 H ALA A 37 -1.070 6.995 -6.850 1.00 0.00 H new ATOM 0 HA ALA A 37 -2.730 5.080 -5.553 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.924 7.167 -4.876 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.166 7.444 -4.858 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.150 8.050 -6.212 1.00 0.00 H new ATOM 574 N GLU A 38 -3.864 5.966 -8.428 1.00 0.00 N ATOM 575 CA GLU A 38 -4.970 5.716 -9.395 1.00 0.00 C ATOM 576 C GLU A 38 -4.831 4.329 -10.035 1.00 0.00 C ATOM 577 O GLU A 38 -5.807 3.718 -10.420 1.00 0.00 O ATOM 578 CB GLU A 38 -4.816 6.812 -10.448 1.00 0.00 C ATOM 579 CG GLU A 38 -6.191 7.390 -10.781 1.00 0.00 C ATOM 580 CD GLU A 38 -6.093 8.913 -10.881 1.00 0.00 C ATOM 581 OE1 GLU A 38 -5.231 9.477 -10.226 1.00 0.00 O ATOM 582 OE2 GLU A 38 -6.883 9.490 -11.610 1.00 0.00 O ATOM 0 H GLU A 38 -3.034 6.405 -8.826 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.949 5.736 -8.915 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.158 7.598 -10.077 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.352 6.406 -11.347 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.553 6.976 -11.722 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.911 7.111 -10.011 1.00 0.00 H new ATOM 589 N CYS A 39 -3.631 3.822 -10.150 1.00 0.00 N ATOM 590 CA CYS A 39 -3.457 2.475 -10.764 1.00 0.00 C ATOM 591 C CYS A 39 -3.803 1.393 -9.738 1.00 0.00 C ATOM 592 O CYS A 39 -4.526 0.459 -10.024 1.00 0.00 O ATOM 593 CB CYS A 39 -1.981 2.392 -11.162 1.00 0.00 C ATOM 594 SG CYS A 39 -1.769 3.051 -12.835 1.00 0.00 S ATOM 0 H CYS A 39 -2.771 4.279 -9.847 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.108 2.326 -11.625 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.371 2.957 -10.457 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.640 1.358 -11.121 1.00 0.00 H new ATOM 0 HG CYS A 39 -1.362 4.284 -12.767 1.00 0.00 H new ATOM 600 N SER A 40 -3.301 1.520 -8.542 1.00 0.00 N ATOM 601 CA SER A 40 -3.606 0.506 -7.492 1.00 0.00 C ATOM 602 C SER A 40 -4.861 0.911 -6.715 1.00 0.00 C ATOM 603 O SER A 40 -5.095 0.455 -5.614 1.00 0.00 O ATOM 604 CB SER A 40 -2.386 0.507 -6.575 1.00 0.00 C ATOM 605 OG SER A 40 -2.708 1.177 -5.363 1.00 0.00 O ATOM 0 H SER A 40 -2.692 2.282 -8.245 1.00 0.00 H new ATOM 0 HA SER A 40 -3.798 -0.480 -7.914 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.073 -0.516 -6.366 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.548 1.002 -7.066 1.00 0.00 H new ATOM 0 HG SER A 40 -2.672 2.146 -5.505 1.00 0.00 H new ATOM 611 N ALA A 41 -5.667 1.766 -7.278 1.00 0.00 N ATOM 612 CA ALA A 41 -6.902 2.201 -6.568 1.00 0.00 C ATOM 613 C ALA A 41 -7.842 1.013 -6.355 1.00 0.00 C ATOM 614 O ALA A 41 -8.820 1.103 -5.639 1.00 0.00 O ATOM 615 CB ALA A 41 -7.543 3.232 -7.493 1.00 0.00 C ATOM 0 H ALA A 41 -5.525 2.182 -8.198 1.00 0.00 H new ATOM 0 HA ALA A 41 -6.687 2.612 -5.582 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.463 3.604 -7.041 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.853 4.062 -7.647 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.772 2.768 -8.452 1.00 0.00 H new ATOM 621 N LYS A 42 -7.559 -0.100 -6.973 1.00 0.00 N ATOM 622 CA LYS A 42 -8.445 -1.286 -6.805 1.00 0.00 C ATOM 623 C LYS A 42 -7.946 -2.179 -5.665 1.00 0.00 C ATOM 624 O LYS A 42 -6.760 -2.342 -5.460 1.00 0.00 O ATOM 625 CB LYS A 42 -8.357 -2.027 -8.138 1.00 0.00 C ATOM 626 CG LYS A 42 -9.357 -1.424 -9.124 1.00 0.00 C ATOM 627 CD LYS A 42 -9.728 -2.471 -10.176 1.00 0.00 C ATOM 628 CE LYS A 42 -11.208 -2.328 -10.542 1.00 0.00 C ATOM 629 NZ LYS A 42 -11.258 -2.521 -12.020 1.00 0.00 N ATOM 0 H LYS A 42 -6.755 -0.240 -7.585 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.467 -1.002 -6.553 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.346 -1.956 -8.540 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.568 -3.086 -7.992 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -10.250 -1.091 -8.595 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.926 -0.546 -9.605 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -9.109 -2.344 -11.064 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -9.533 -3.472 -9.792 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -11.816 -3.071 -10.026 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -11.592 -1.348 -10.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.241 -2.437 -12.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -10.675 -1.796 -12.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -10.892 -3.465 -12.259 1.00 0.00 H new ATOM 643 N ASN A 43 -8.851 -2.763 -4.928 1.00 0.00 N ATOM 644 CA ASN A 43 -8.446 -3.658 -3.802 1.00 0.00 C ATOM 645 C ASN A 43 -9.367 -4.880 -3.783 1.00 0.00 C ATOM 646 O ASN A 43 -10.574 -4.755 -3.838 1.00 0.00 O ATOM 647 CB ASN A 43 -8.605 -2.845 -2.501 1.00 0.00 C ATOM 648 CG ASN A 43 -8.952 -1.379 -2.797 1.00 0.00 C ATOM 649 OD1 ASN A 43 -10.110 -1.026 -2.910 1.00 0.00 O ATOM 650 ND2 ASN A 43 -7.989 -0.507 -2.930 1.00 0.00 N ATOM 0 H ASN A 43 -9.858 -2.660 -5.056 1.00 0.00 H new ATOM 0 HA ASN A 43 -7.418 -4.003 -3.910 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -9.388 -3.289 -1.886 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -7.681 -2.893 -1.925 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -8.209 0.469 -3.128 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -7.017 -0.802 -2.835 1.00 0.00 H new ATOM 657 N ALA A 44 -8.815 -6.059 -3.716 1.00 0.00 N ATOM 658 CA ALA A 44 -9.677 -7.276 -3.707 1.00 0.00 C ATOM 659 C ALA A 44 -9.451 -8.086 -2.428 1.00 0.00 C ATOM 660 O ALA A 44 -8.355 -8.149 -1.908 1.00 0.00 O ATOM 661 CB ALA A 44 -9.241 -8.076 -4.934 1.00 0.00 C ATOM 0 H ALA A 44 -7.811 -6.233 -3.667 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.738 -7.028 -3.735 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -9.830 -8.991 -5.000 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -9.397 -7.479 -5.832 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -8.185 -8.330 -4.846 1.00 0.00 H new ATOM 667 N LEU A 45 -10.480 -8.709 -1.921 1.00 0.00 N ATOM 668 CA LEU A 45 -10.322 -9.517 -0.678 1.00 0.00 C ATOM 669 C LEU A 45 -9.872 -10.933 -1.027 1.00 0.00 C ATOM 670 O LEU A 45 -10.211 -11.465 -2.066 1.00 0.00 O ATOM 671 CB LEU A 45 -11.706 -9.545 -0.031 1.00 0.00 C ATOM 672 CG LEU A 45 -11.586 -10.107 1.385 1.00 0.00 C ATOM 673 CD1 LEU A 45 -11.920 -9.009 2.396 1.00 0.00 C ATOM 674 CD2 LEU A 45 -12.559 -11.277 1.556 1.00 0.00 C ATOM 0 H LEU A 45 -11.422 -8.694 -2.313 1.00 0.00 H new ATOM 0 HA LEU A 45 -9.572 -9.094 -0.010 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -12.128 -8.540 -0.002 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -12.385 -10.159 -0.623 1.00 0.00 H new ATOM 0 HG LEU A 45 -10.568 -10.458 1.553 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -11.835 -9.407 3.407 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -11.225 -8.178 2.274 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -12.938 -8.658 2.229 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -12.473 -11.677 2.566 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -13.579 -10.930 1.389 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -12.319 -12.058 0.835 1.00 0.00 H new ATOM 686 N THR A 46 -9.112 -11.554 -0.168 1.00 0.00 N ATOM 687 CA THR A 46 -8.645 -12.943 -0.461 1.00 0.00 C ATOM 688 C THR A 46 -8.815 -13.825 0.777 1.00 0.00 C ATOM 689 O THR A 46 -9.002 -13.334 1.873 1.00 0.00 O ATOM 690 CB THR A 46 -7.152 -12.843 -0.847 1.00 0.00 C ATOM 691 OG1 THR A 46 -6.366 -13.505 0.133 1.00 0.00 O ATOM 692 CG2 THR A 46 -6.699 -11.379 -0.950 1.00 0.00 C ATOM 0 H THR A 46 -8.794 -11.165 0.720 1.00 0.00 H new ATOM 0 HA THR A 46 -9.225 -13.389 -1.269 1.00 0.00 H new ATOM 0 HB THR A 46 -7.021 -13.314 -1.821 1.00 0.00 H new ATOM 0 HG1 THR A 46 -5.419 -13.444 -0.111 1.00 0.00 H new ATOM 0 HG21 THR A 46 -5.644 -11.343 -1.223 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.289 -10.868 -1.711 1.00 0.00 H new ATOM 0 HG23 THR A 46 -6.842 -10.885 0.011 1.00 0.00 H new ATOM 700 N PRO A 47 -8.739 -15.109 0.554 1.00 0.00 N ATOM 701 CA PRO A 47 -8.877 -16.084 1.660 1.00 0.00 C ATOM 702 C PRO A 47 -7.637 -16.036 2.553 1.00 0.00 C ATOM 703 O PRO A 47 -7.686 -16.371 3.719 1.00 0.00 O ATOM 704 CB PRO A 47 -8.991 -17.427 0.943 1.00 0.00 C ATOM 705 CG PRO A 47 -8.322 -17.215 -0.377 1.00 0.00 C ATOM 706 CD PRO A 47 -8.516 -15.765 -0.739 1.00 0.00 C ATOM 0 HA PRO A 47 -9.730 -15.889 2.310 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.504 -18.220 1.510 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -10.033 -17.720 0.815 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -7.261 -17.459 -0.316 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.755 -17.864 -1.138 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -7.642 -15.359 -1.248 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -9.366 -15.630 -1.408 1.00 0.00 H new ATOM 714 N SER A 48 -6.528 -15.609 2.015 1.00 0.00 N ATOM 715 CA SER A 48 -5.288 -15.523 2.834 1.00 0.00 C ATOM 716 C SER A 48 -5.512 -14.565 4.006 1.00 0.00 C ATOM 717 O SER A 48 -4.772 -14.559 4.970 1.00 0.00 O ATOM 718 CB SER A 48 -4.227 -14.969 1.885 1.00 0.00 C ATOM 719 OG SER A 48 -2.951 -15.464 2.268 1.00 0.00 O ATOM 0 H SER A 48 -6.428 -15.316 1.043 1.00 0.00 H new ATOM 0 HA SER A 48 -4.994 -16.485 3.253 1.00 0.00 H new ATOM 0 HB2 SER A 48 -4.451 -15.262 0.859 1.00 0.00 H new ATOM 0 HB3 SER A 48 -4.231 -13.879 1.913 1.00 0.00 H new ATOM 0 HG SER A 48 -2.268 -15.112 1.660 1.00 0.00 H new ATOM 725 N SER A 49 -6.533 -13.756 3.926 1.00 0.00 N ATOM 726 CA SER A 49 -6.817 -12.793 5.029 1.00 0.00 C ATOM 727 C SER A 49 -8.313 -12.472 5.073 1.00 0.00 C ATOM 728 O SER A 49 -9.113 -13.108 4.415 1.00 0.00 O ATOM 729 CB SER A 49 -6.012 -11.544 4.678 1.00 0.00 C ATOM 730 OG SER A 49 -5.108 -11.254 5.737 1.00 0.00 O ATOM 0 H SER A 49 -7.185 -13.720 3.142 1.00 0.00 H new ATOM 0 HA SER A 49 -6.547 -13.190 6.007 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.464 -11.700 3.749 1.00 0.00 H new ATOM 0 HB3 SER A 49 -6.682 -10.700 4.515 1.00 0.00 H new ATOM 0 HG SER A 49 -4.589 -10.454 5.514 1.00 0.00 H new ATOM 736 N LYS A 50 -8.698 -11.491 5.843 1.00 0.00 N ATOM 737 CA LYS A 50 -10.143 -11.133 5.926 1.00 0.00 C ATOM 738 C LYS A 50 -10.369 -9.703 5.424 1.00 0.00 C ATOM 739 O LYS A 50 -11.313 -9.045 5.813 1.00 0.00 O ATOM 740 CB LYS A 50 -10.494 -11.241 7.412 1.00 0.00 C ATOM 741 CG LYS A 50 -11.877 -11.878 7.568 1.00 0.00 C ATOM 742 CD LYS A 50 -12.732 -11.029 8.512 1.00 0.00 C ATOM 743 CE LYS A 50 -13.230 -11.897 9.670 1.00 0.00 C ATOM 744 NZ LYS A 50 -13.103 -11.036 10.879 1.00 0.00 N ATOM 0 H LYS A 50 -8.076 -10.923 6.417 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.763 -11.785 5.311 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -9.746 -11.841 7.930 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -10.484 -10.252 7.871 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -12.363 -11.959 6.596 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -11.780 -12.890 7.961 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -12.148 -10.193 8.896 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -13.578 -10.605 7.971 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -14.263 -12.209 9.514 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -12.634 -12.805 9.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -13.426 -11.563 11.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -12.108 -10.760 11.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -13.686 -10.183 10.761 1.00 0.00 H new ATOM 758 N LYS A 51 -9.513 -9.214 4.567 1.00 0.00 N ATOM 759 CA LYS A 51 -9.695 -7.824 4.055 1.00 0.00 C ATOM 760 C LYS A 51 -9.275 -7.729 2.582 1.00 0.00 C ATOM 761 O LYS A 51 -8.736 -8.667 2.022 1.00 0.00 O ATOM 762 CB LYS A 51 -8.802 -6.953 4.951 1.00 0.00 C ATOM 763 CG LYS A 51 -7.347 -7.011 4.474 1.00 0.00 C ATOM 764 CD LYS A 51 -6.532 -5.930 5.191 1.00 0.00 C ATOM 765 CE LYS A 51 -6.240 -6.374 6.626 1.00 0.00 C ATOM 766 NZ LYS A 51 -4.758 -6.293 6.756 1.00 0.00 N ATOM 0 H LYS A 51 -8.701 -9.712 4.201 1.00 0.00 H new ATOM 0 HA LYS A 51 -10.736 -7.502 4.091 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -9.156 -5.922 4.935 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.867 -7.296 5.983 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.925 -7.995 4.678 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.300 -6.861 3.395 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -5.598 -5.751 4.658 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.082 -4.989 5.196 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -6.736 -5.727 7.349 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -6.598 -7.387 6.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -4.477 -6.582 7.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -4.313 -6.924 6.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -4.447 -5.315 6.585 1.00 0.00 H new ATOM 780 N PRO A 52 -9.544 -6.586 2.006 1.00 0.00 N ATOM 781 CA PRO A 52 -9.200 -6.340 0.587 1.00 0.00 C ATOM 782 C PRO A 52 -7.724 -5.957 0.452 1.00 0.00 C ATOM 783 O PRO A 52 -7.301 -4.911 0.902 1.00 0.00 O ATOM 784 CB PRO A 52 -10.096 -5.169 0.200 1.00 0.00 C ATOM 785 CG PRO A 52 -10.395 -4.452 1.482 1.00 0.00 C ATOM 786 CD PRO A 52 -10.195 -5.425 2.620 1.00 0.00 C ATOM 0 HA PRO A 52 -9.348 -7.215 -0.046 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.596 -4.511 -0.510 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -11.012 -5.517 -0.278 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -9.738 -3.590 1.598 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -11.418 -4.075 1.478 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -9.575 -4.993 3.406 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -11.145 -5.700 3.078 1.00 0.00 H new ATOM 794 N VAL A 53 -6.937 -6.794 -0.168 1.00 0.00 N ATOM 795 CA VAL A 53 -5.488 -6.473 -0.336 1.00 0.00 C ATOM 796 C VAL A 53 -5.308 -5.393 -1.406 1.00 0.00 C ATOM 797 O VAL A 53 -6.197 -5.128 -2.190 1.00 0.00 O ATOM 798 CB VAL A 53 -4.838 -7.784 -0.777 1.00 0.00 C ATOM 799 CG1 VAL A 53 -5.175 -8.886 0.230 1.00 0.00 C ATOM 800 CG2 VAL A 53 -5.371 -8.179 -2.157 1.00 0.00 C ATOM 0 H VAL A 53 -7.233 -7.686 -0.566 1.00 0.00 H new ATOM 0 HA VAL A 53 -5.041 -6.088 0.580 1.00 0.00 H new ATOM 0 HB VAL A 53 -3.757 -7.653 -0.826 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.711 -9.821 -0.085 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -4.798 -8.607 1.214 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -6.256 -9.016 0.279 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -4.908 -9.114 -2.472 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.452 -8.309 -2.106 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -5.133 -7.396 -2.877 1.00 0.00 H new ATOM 810 N ARG A 54 -4.164 -4.767 -1.443 1.00 0.00 N ATOM 811 CA ARG A 54 -3.930 -3.703 -2.463 1.00 0.00 C ATOM 812 C ARG A 54 -3.304 -4.304 -3.723 1.00 0.00 C ATOM 813 O ARG A 54 -2.208 -4.827 -3.696 1.00 0.00 O ATOM 814 CB ARG A 54 -2.965 -2.720 -1.803 1.00 0.00 C ATOM 815 CG ARG A 54 -3.169 -1.327 -2.403 1.00 0.00 C ATOM 816 CD ARG A 54 -4.315 -0.622 -1.675 1.00 0.00 C ATOM 817 NE ARG A 54 -4.465 0.686 -2.370 1.00 0.00 N ATOM 818 CZ ARG A 54 -5.047 1.683 -1.764 1.00 0.00 C ATOM 819 NH1 ARG A 54 -4.705 1.993 -0.543 1.00 0.00 N ATOM 820 NH2 ARG A 54 -5.968 2.373 -2.378 1.00 0.00 N ATOM 0 H ARG A 54 -3.382 -4.945 -0.813 1.00 0.00 H new ATOM 0 HA ARG A 54 -4.857 -3.218 -2.769 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -3.136 -2.693 -0.727 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -1.936 -3.046 -1.955 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -2.253 -0.743 -2.314 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -3.394 -1.407 -3.467 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -5.234 -1.205 -1.728 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -4.086 -0.484 -0.618 1.00 0.00 H new ATOM 0 HE ARG A 54 -4.113 0.802 -3.320 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -3.983 1.455 -0.064 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -5.160 2.773 -0.068 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -6.234 2.133 -3.333 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -6.423 3.153 -1.903 1.00 0.00 H new ATOM 834 N VAL A 55 -3.994 -4.230 -4.826 1.00 0.00 N ATOM 835 CA VAL A 55 -3.447 -4.794 -6.091 1.00 0.00 C ATOM 836 C VAL A 55 -3.946 -3.970 -7.282 1.00 0.00 C ATOM 837 O VAL A 55 -5.085 -3.550 -7.321 1.00 0.00 O ATOM 838 CB VAL A 55 -3.993 -6.222 -6.151 1.00 0.00 C ATOM 839 CG1 VAL A 55 -3.465 -7.020 -4.956 1.00 0.00 C ATOM 840 CG2 VAL A 55 -5.522 -6.184 -6.098 1.00 0.00 C ATOM 0 H VAL A 55 -4.916 -3.802 -4.906 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.358 -4.777 -6.125 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.670 -6.696 -7.078 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.853 -8.038 -4.998 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.376 -7.046 -4.988 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.789 -6.546 -4.030 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -5.913 -7.201 -6.141 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.842 -5.711 -5.170 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.901 -5.614 -6.946 1.00 0.00 H new ATOM 850 N CYS A 56 -3.105 -3.727 -8.250 1.00 0.00 N ATOM 851 CA CYS A 56 -3.548 -2.921 -9.424 1.00 0.00 C ATOM 852 C CYS A 56 -4.796 -3.547 -10.054 1.00 0.00 C ATOM 853 O CYS A 56 -5.054 -4.724 -9.911 1.00 0.00 O ATOM 854 CB CYS A 56 -2.371 -2.943 -10.401 1.00 0.00 C ATOM 855 SG CYS A 56 -2.150 -4.616 -11.052 1.00 0.00 S ATOM 0 H CYS A 56 -2.137 -4.049 -8.280 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.814 -1.901 -9.146 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -2.552 -2.245 -11.219 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -1.462 -2.615 -9.897 1.00 0.00 H new ATOM 861 N ASP A 57 -5.578 -2.761 -10.740 1.00 0.00 N ATOM 862 CA ASP A 57 -6.819 -3.298 -11.373 1.00 0.00 C ATOM 863 C ASP A 57 -6.553 -4.658 -12.025 1.00 0.00 C ATOM 864 O ASP A 57 -7.399 -5.529 -12.029 1.00 0.00 O ATOM 865 CB ASP A 57 -7.198 -2.264 -12.432 1.00 0.00 C ATOM 866 CG ASP A 57 -5.968 -1.923 -13.276 1.00 0.00 C ATOM 867 OD1 ASP A 57 -5.457 -2.817 -13.930 1.00 0.00 O ATOM 868 OD2 ASP A 57 -5.559 -0.774 -13.252 1.00 0.00 O ATOM 0 H ASP A 57 -5.412 -1.766 -10.891 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.614 -3.454 -10.643 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.992 -2.654 -13.069 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.585 -1.364 -11.954 1.00 0.00 H new ATOM 873 N ALA A 58 -5.387 -4.847 -12.581 1.00 0.00 N ATOM 874 CA ALA A 58 -5.078 -6.152 -13.237 1.00 0.00 C ATOM 875 C ALA A 58 -5.189 -7.296 -12.227 1.00 0.00 C ATOM 876 O ALA A 58 -6.003 -8.187 -12.370 1.00 0.00 O ATOM 877 CB ALA A 58 -3.640 -6.016 -13.737 1.00 0.00 C ATOM 0 H ALA A 58 -4.636 -4.157 -12.610 1.00 0.00 H new ATOM 0 HA ALA A 58 -5.771 -6.378 -14.047 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -3.338 -6.939 -14.233 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.577 -5.187 -14.442 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -2.978 -5.825 -12.893 1.00 0.00 H new ATOM 883 N CYS A 59 -4.379 -7.280 -11.204 1.00 0.00 N ATOM 884 CA CYS A 59 -4.445 -8.370 -10.188 1.00 0.00 C ATOM 885 C CYS A 59 -5.827 -8.390 -9.532 1.00 0.00 C ATOM 886 O CYS A 59 -6.357 -9.434 -9.211 1.00 0.00 O ATOM 887 CB CYS A 59 -3.366 -8.026 -9.162 1.00 0.00 C ATOM 888 SG CYS A 59 -1.731 -8.354 -9.870 1.00 0.00 S ATOM 0 H CYS A 59 -3.676 -6.562 -11.027 1.00 0.00 H new ATOM 0 HA CYS A 59 -4.285 -9.355 -10.626 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.445 -6.978 -8.873 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.508 -8.618 -8.258 1.00 0.00 H new ATOM 894 N PHE A 60 -6.416 -7.242 -9.333 1.00 0.00 N ATOM 895 CA PHE A 60 -7.764 -7.202 -8.703 1.00 0.00 C ATOM 896 C PHE A 60 -8.687 -8.211 -9.392 1.00 0.00 C ATOM 897 O PHE A 60 -9.417 -8.939 -8.750 1.00 0.00 O ATOM 898 CB PHE A 60 -8.264 -5.774 -8.927 1.00 0.00 C ATOM 899 CG PHE A 60 -9.724 -5.688 -8.553 1.00 0.00 C ATOM 900 CD1 PHE A 60 -10.093 -5.480 -7.219 1.00 0.00 C ATOM 901 CD2 PHE A 60 -10.706 -5.817 -9.540 1.00 0.00 C ATOM 902 CE1 PHE A 60 -11.446 -5.401 -6.873 1.00 0.00 C ATOM 903 CE2 PHE A 60 -12.061 -5.738 -9.194 1.00 0.00 C ATOM 904 CZ PHE A 60 -12.430 -5.529 -7.859 1.00 0.00 C ATOM 0 H PHE A 60 -6.023 -6.334 -9.579 1.00 0.00 H new ATOM 0 HA PHE A 60 -7.739 -7.459 -7.644 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -7.682 -5.075 -8.326 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -8.127 -5.489 -9.970 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -9.334 -5.381 -6.457 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -10.420 -5.978 -10.569 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -11.731 -5.241 -5.844 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -12.820 -5.838 -9.956 1.00 0.00 H new ATOM 0 HZ PHE A 60 -13.474 -5.467 -7.591 1.00 0.00 H new ATOM 914 N ASN A 61 -8.653 -8.262 -10.697 1.00 0.00 N ATOM 915 CA ASN A 61 -9.523 -9.229 -11.429 1.00 0.00 C ATOM 916 C ASN A 61 -9.084 -10.664 -11.125 1.00 0.00 C ATOM 917 O ASN A 61 -9.898 -11.545 -10.930 1.00 0.00 O ATOM 918 CB ASN A 61 -9.312 -8.910 -12.909 1.00 0.00 C ATOM 919 CG ASN A 61 -9.761 -7.476 -13.194 1.00 0.00 C ATOM 920 OD1 ASN A 61 -10.581 -6.930 -12.483 1.00 0.00 O ATOM 921 ND2 ASN A 61 -9.252 -6.839 -14.214 1.00 0.00 N ATOM 0 H ASN A 61 -8.062 -7.677 -11.287 1.00 0.00 H new ATOM 0 HA ASN A 61 -10.570 -9.145 -11.139 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -8.261 -9.032 -13.171 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -9.877 -9.608 -13.526 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -9.543 -5.882 -14.414 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -8.564 -7.298 -14.810 1.00 0.00 H new ATOM 928 N ASP A 62 -7.802 -10.903 -11.085 1.00 0.00 N ATOM 929 CA ASP A 62 -7.309 -12.280 -10.796 1.00 0.00 C ATOM 930 C ASP A 62 -7.899 -12.786 -9.478 1.00 0.00 C ATOM 931 O ASP A 62 -7.949 -13.973 -9.223 1.00 0.00 O ATOM 932 CB ASP A 62 -5.790 -12.142 -10.687 1.00 0.00 C ATOM 933 CG ASP A 62 -5.144 -12.524 -12.019 1.00 0.00 C ATOM 934 OD1 ASP A 62 -5.762 -13.267 -12.764 1.00 0.00 O ATOM 935 OD2 ASP A 62 -4.040 -12.067 -12.273 1.00 0.00 O ATOM 0 H ASP A 62 -7.075 -10.205 -11.240 1.00 0.00 H new ATOM 0 HA ASP A 62 -7.598 -12.993 -11.568 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -5.526 -11.118 -10.423 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -5.413 -12.784 -9.891 1.00 0.00 H new ATOM 940 N LEU A 63 -8.348 -11.892 -8.638 1.00 0.00 N ATOM 941 CA LEU A 63 -8.935 -12.318 -7.335 1.00 0.00 C ATOM 942 C LEU A 63 -10.451 -12.467 -7.464 1.00 0.00 C ATOM 943 O LEU A 63 -11.075 -13.225 -6.748 1.00 0.00 O ATOM 944 CB LEU A 63 -8.592 -11.192 -6.361 1.00 0.00 C ATOM 945 CG LEU A 63 -7.081 -11.154 -6.136 1.00 0.00 C ATOM 946 CD1 LEU A 63 -6.578 -9.721 -6.310 1.00 0.00 C ATOM 947 CD2 LEU A 63 -6.766 -11.642 -4.721 1.00 0.00 C ATOM 0 H LEU A 63 -8.333 -10.885 -8.798 1.00 0.00 H new ATOM 0 HA LEU A 63 -8.547 -13.280 -7.002 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -8.935 -10.237 -6.758 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -9.108 -11.347 -5.413 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.586 -11.801 -6.860 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -5.500 -9.692 -6.150 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -6.804 -9.376 -7.319 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -7.070 -9.072 -5.586 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.689 -11.616 -4.558 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.258 -10.995 -3.995 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -7.126 -12.664 -4.600 1.00 0.00 H new ATOM 959 N GLN A 64 -11.049 -11.749 -8.374 1.00 0.00 N ATOM 960 CA GLN A 64 -12.524 -11.848 -8.550 1.00 0.00 C ATOM 961 C GLN A 64 -12.903 -13.254 -9.028 1.00 0.00 C ATOM 962 O GLN A 64 -14.063 -13.610 -9.079 1.00 0.00 O ATOM 963 CB GLN A 64 -12.866 -10.805 -9.615 1.00 0.00 C ATOM 964 CG GLN A 64 -14.282 -10.279 -9.372 1.00 0.00 C ATOM 965 CD GLN A 64 -14.671 -9.319 -10.498 1.00 0.00 C ATOM 966 OE1 GLN A 64 -15.621 -9.561 -11.216 1.00 0.00 O ATOM 967 NE2 GLN A 64 -13.973 -8.231 -10.683 1.00 0.00 N ATOM 0 H GLN A 64 -10.579 -11.098 -9.003 1.00 0.00 H new ATOM 0 HA GLN A 64 -13.067 -11.672 -7.621 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -12.150 -9.984 -9.580 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -12.795 -11.247 -10.609 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -14.987 -11.109 -9.328 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -14.331 -9.768 -8.411 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -13.176 -8.028 -10.080 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -14.225 -7.584 -11.430 1.00 0.00 H new ATOM 976 N GLY A 65 -11.932 -14.054 -9.376 1.00 0.00 N ATOM 977 CA GLY A 65 -12.238 -15.435 -9.846 1.00 0.00 C ATOM 978 C GLY A 65 -12.469 -16.345 -8.639 1.00 0.00 C ATOM 979 O GLY A 65 -11.891 -17.419 -8.612 1.00 0.00 O ATOM 980 OXT GLY A 65 -13.222 -15.954 -7.762 1.00 0.00 O ATOM 0 H GLY A 65 -10.941 -13.811 -9.355 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -13.123 -15.426 -10.483 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -11.414 -15.816 -10.450 1.00 0.00 H new TER 984 GLY A 65 HETATM 985 ZN ZN A 66 0.719 4.196 -11.978 1.00 0.00 ZN HETATM 986 ZN ZN A 67 -0.387 -6.100 -10.450 1.00 0.00 ZN HETATM 987 C1 ITP A 68 3.192 3.505 1.083 1.00 20.00 C HETATM 988 O1 ITP A 68 4.160 4.412 1.796 1.00 20.00 O HETATM 989 C2 ITP A 68 2.328 2.545 1.887 1.00 20.00 C HETATM 990 O2 ITP A 68 3.087 1.509 2.571 1.00 20.00 O HETATM 991 C3 ITP A 68 1.348 1.974 0.901 1.00 20.00 C HETATM 992 O3 ITP A 68 0.355 1.253 1.585 1.00 20.00 O HETATM 993 C4 ITP A 68 2.096 1.112 -0.212 1.00 20.00 C HETATM 994 O4 ITP A 68 1.116 0.623 -1.112 1.00 20.00 O HETATM 995 C5 ITP A 68 3.024 1.978 -1.003 1.00 20.00 C HETATM 996 O5 ITP A 68 3.851 1.085 -1.833 1.00 20.00 O HETATM 997 C6 ITP A 68 3.967 2.797 -0.085 1.00 20.00 C HETATM 998 O6 ITP A 68 4.495 3.804 -0.874 1.00 20.00 O HETATM 999 P1 ITP A 68 4.360 6.033 1.533 1.00 20.00 P HETATM 1000 OP1 ITP A 68 4.562 6.270 0.102 1.00 20.00 O HETATM 1001 OP2 ITP A 68 5.543 6.493 2.310 1.00 20.00 O HETATM 1002 OP3 ITP A 68 3.044 6.401 2.152 1.00 20.00 O HETATM 1003 P3 ITP A 68 0.475 -0.259 1.875 1.00 20.00 P HETATM 1004 O10 ITP A 68 -0.340 -0.327 3.015 1.00 20.00 O HETATM 1005 O11 ITP A 68 0.026 -0.784 0.599 1.00 20.00 O HETATM 1006 O12 ITP A 68 1.871 -0.478 2.089 1.00 20.00 O HETATM 0 HO6 ITP A 68 4.128 4.668 -0.591 1.00 20.00 H new HETATM 0 HO5 ITP A 68 3.766 1.342 -2.775 1.00 20.00 H new HETATM 0 HO4 ITP A 68 0.571 -0.057 -0.664 1.00 20.00 H new HETATM 0 HO2 ITP A 68 2.674 0.636 2.403 1.00 20.00 H new HETATM 0 H6 ITP A 68 4.710 2.126 0.347 1.00 20.00 H new HETATM 0 H5 ITP A 68 2.438 2.679 -1.598 1.00 20.00 H new HETATM 0 H4 ITP A 68 2.655 0.310 0.270 1.00 20.00 H new HETATM 0 H3 ITP A 68 0.850 2.783 0.367 1.00 20.00 H new HETATM 0 H2 ITP A 68 1.829 3.070 2.701 1.00 20.00 H new HETATM 0 H1 ITP A 68 2.405 4.169 0.726 1.00 20.00 H new