USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=17 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 :FLIP no HD1:sc= -4.06! C(o=-4.5!,f=-2.7!) USER MOD Set 1.2: A 40 SER OG : rot -114:sc= 1.31 USER MOD Set 2.1: A 13 MET CE :methyl -125:sc= -6.99! (180deg=-2.25!) USER MOD Set 2.2: A 33 ASN : amide:sc= -5.45! C(o=-12!,f=-17!) USER MOD Single : A 1 ARG N :NH3+ 167:sc=-0.00266 (180deg=-0.00622) USER MOD Single : A 2 LYS NZ :NH3+ 166:sc= -0.0829 (180deg=-0.175) USER MOD Single : A 7 ASN : amide:sc= -0.223 K(o=-0.22,f=-3!) USER MOD Single : A 10 GLN :FLIP amide:sc= -5.24! C(o=-7.8!,f=-5.2!) USER MOD Single : A 11 ASN :FLIP amide:sc= -2.44 F(o=-6.6!,f=-2.4) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= -1.12! USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HE2:sc= -11! C(o=-11!,f=-14!) USER MOD Single : A 30 GLN : amide:sc= -4.67! C(o=-4.7!,f=-7.7!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -3.45 X(o=-3.4,f=-3!) USER MOD Single : A 46 THR OG1 : rot 31:sc= 0.0789 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= -3.52! C(o=-3.5!,f=-3.3!) USER MOD Single : A 64 GLN : amide:sc=-0.000356 X(o=-0.00036,f=-0.00036) USER MOD Single : A 68 ITP O2 : rot 180:sc= 0 USER MOD Single : A 68 ITP O4 : rot -55:sc= 1.24 USER MOD Single : A 68 ITP O5 : rot 33:sc= -1.82! USER MOD Single : A 68 ITP O6 : rot -46:sc= -1.52 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 10.342 -2.965 -0.181 1.00 0.00 N ATOM 2 CA ARG A 1 11.759 -3.379 0.043 1.00 0.00 C ATOM 3 C ARG A 1 12.052 -4.681 -0.708 1.00 0.00 C ATOM 4 O ARG A 1 12.989 -4.768 -1.476 1.00 0.00 O ATOM 5 CB ARG A 1 11.875 -3.592 1.554 1.00 0.00 C ATOM 6 CG ARG A 1 13.335 -3.862 1.923 1.00 0.00 C ATOM 7 CD ARG A 1 13.408 -4.382 3.362 1.00 0.00 C ATOM 8 NE ARG A 1 14.578 -5.304 3.380 1.00 0.00 N ATOM 9 CZ ARG A 1 15.790 -4.823 3.339 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.335 -4.530 2.190 1.00 0.00 N ATOM 11 NH2 ARG A 1 16.454 -4.633 4.445 1.00 0.00 N ATOM 0 H1 ARG A 1 10.088 -2.217 0.495 1.00 0.00 H new ATOM 0 H2 ARG A 1 10.234 -2.606 -1.151 1.00 0.00 H new ATOM 0 H3 ARG A 1 9.715 -3.783 -0.043 1.00 0.00 H new ATOM 0 HA ARG A 1 12.470 -2.636 -0.319 1.00 0.00 H new ATOM 0 HB2 ARG A 1 11.512 -2.712 2.085 1.00 0.00 H new ATOM 0 HB3 ARG A 1 11.250 -4.430 1.862 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.766 -4.593 1.238 1.00 0.00 H new ATOM 0 HG3 ARG A 1 13.921 -2.949 1.824 1.00 0.00 H new ATOM 0 HD2 ARG A 1 13.539 -3.564 4.071 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.491 -4.902 3.641 1.00 0.00 H new ATOM 0 HE ARG A 1 14.431 -6.312 3.424 1.00 0.00 H new ATOM 0 HH11 ARG A 1 15.813 -4.677 1.326 1.00 0.00 H new ATOM 0 HH12 ARG A 1 17.282 -4.154 2.156 1.00 0.00 H new ATOM 0 HH21 ARG A 1 16.026 -4.860 5.342 1.00 0.00 H new ATOM 0 HH22 ARG A 1 17.402 -4.257 4.413 1.00 0.00 H new ATOM 27 N LYS A 2 11.256 -5.692 -0.490 1.00 0.00 N ATOM 28 CA LYS A 2 11.488 -6.987 -1.192 1.00 0.00 C ATOM 29 C LYS A 2 10.670 -7.040 -2.483 1.00 0.00 C ATOM 30 O LYS A 2 11.140 -7.488 -3.510 1.00 0.00 O ATOM 31 CB LYS A 2 11.006 -8.059 -0.214 1.00 0.00 C ATOM 32 CG LYS A 2 12.112 -9.091 -0.002 1.00 0.00 C ATOM 33 CD LYS A 2 13.346 -8.403 0.584 1.00 0.00 C ATOM 34 CE LYS A 2 14.610 -9.075 0.044 1.00 0.00 C ATOM 35 NZ LYS A 2 14.794 -8.511 -1.322 1.00 0.00 N ATOM 0 H LYS A 2 10.456 -5.678 0.143 1.00 0.00 H new ATOM 0 HA LYS A 2 12.533 -7.125 -1.469 1.00 0.00 H new ATOM 0 HB2 LYS A 2 10.733 -7.602 0.737 1.00 0.00 H new ATOM 0 HB3 LYS A 2 10.111 -8.545 -0.603 1.00 0.00 H new ATOM 0 HG2 LYS A 2 11.767 -9.877 0.670 1.00 0.00 H new ATOM 0 HG3 LYS A 2 12.364 -9.569 -0.948 1.00 0.00 H new ATOM 0 HD2 LYS A 2 13.344 -7.345 0.323 1.00 0.00 H new ATOM 0 HD3 LYS A 2 13.326 -8.463 1.672 1.00 0.00 H new ATOM 0 HE2 LYS A 2 15.471 -8.863 0.678 1.00 0.00 H new ATOM 0 HE3 LYS A 2 14.498 -10.159 0.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 15.751 -8.734 -1.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 14.091 -8.926 -1.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 14.669 -7.479 -1.291 1.00 0.00 H new ATOM 49 N TRP A 3 9.449 -6.588 -2.436 1.00 0.00 N ATOM 50 CA TRP A 3 8.596 -6.613 -3.658 1.00 0.00 C ATOM 51 C TRP A 3 9.202 -5.721 -4.750 1.00 0.00 C ATOM 52 O TRP A 3 10.138 -6.108 -5.422 1.00 0.00 O ATOM 53 CB TRP A 3 7.244 -6.071 -3.200 1.00 0.00 C ATOM 54 CG TRP A 3 6.434 -7.182 -2.615 1.00 0.00 C ATOM 55 CD1 TRP A 3 5.767 -7.121 -1.439 1.00 0.00 C ATOM 56 CD2 TRP A 3 6.195 -8.515 -3.152 1.00 0.00 C ATOM 57 NE1 TRP A 3 5.133 -8.331 -1.221 1.00 0.00 N ATOM 58 CE2 TRP A 3 5.367 -9.223 -2.249 1.00 0.00 C ATOM 59 CE3 TRP A 3 6.611 -9.171 -4.324 1.00 0.00 C ATOM 60 CZ2 TRP A 3 4.967 -10.536 -2.499 1.00 0.00 C ATOM 61 CZ3 TRP A 3 6.211 -10.493 -4.579 1.00 0.00 C ATOM 62 CH2 TRP A 3 5.390 -11.174 -3.669 1.00 0.00 C ATOM 0 H TRP A 3 9.003 -6.202 -1.604 1.00 0.00 H new ATOM 0 HA TRP A 3 8.510 -7.612 -4.086 1.00 0.00 H new ATOM 0 HB2 TRP A 3 7.388 -5.283 -2.461 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.715 -5.625 -4.042 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.735 -6.267 -0.779 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.563 -8.539 -0.401 1.00 0.00 H new ATOM 0 HE3 TRP A 3 7.242 -8.655 -5.033 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 4.335 -11.056 -1.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.538 -10.988 -5.482 1.00 0.00 H new ATOM 0 HH2 TRP A 3 5.085 -12.190 -3.872 1.00 0.00 H new ATOM 73 N ALA A 4 8.684 -4.534 -4.937 1.00 0.00 N ATOM 74 CA ALA A 4 9.247 -3.640 -5.989 1.00 0.00 C ATOM 75 C ALA A 4 10.385 -2.797 -5.409 1.00 0.00 C ATOM 76 O ALA A 4 10.674 -1.716 -5.882 1.00 0.00 O ATOM 77 CB ALA A 4 8.081 -2.752 -6.421 1.00 0.00 C ATOM 0 H ALA A 4 7.901 -4.148 -4.410 1.00 0.00 H new ATOM 0 HA ALA A 4 9.663 -4.197 -6.828 1.00 0.00 H new ATOM 0 HB1 ALA A 4 8.416 -2.063 -7.196 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.275 -3.374 -6.811 1.00 0.00 H new ATOM 0 HB3 ALA A 4 7.719 -2.185 -5.564 1.00 0.00 H new ATOM 83 N GLU A 5 11.033 -3.283 -4.386 1.00 0.00 N ATOM 84 CA GLU A 5 12.155 -2.517 -3.769 1.00 0.00 C ATOM 85 C GLU A 5 11.615 -1.284 -3.039 1.00 0.00 C ATOM 86 O GLU A 5 11.846 -1.103 -1.861 1.00 0.00 O ATOM 87 CB GLU A 5 13.051 -2.105 -4.939 1.00 0.00 C ATOM 88 CG GLU A 5 14.486 -2.561 -4.671 1.00 0.00 C ATOM 89 CD GLU A 5 14.780 -3.827 -5.481 1.00 0.00 C ATOM 90 OE1 GLU A 5 15.075 -3.698 -6.657 1.00 0.00 O ATOM 91 OE2 GLU A 5 14.706 -4.903 -4.909 1.00 0.00 O ATOM 0 H GLU A 5 10.833 -4.182 -3.948 1.00 0.00 H new ATOM 0 HA GLU A 5 12.700 -3.107 -3.032 1.00 0.00 H new ATOM 0 HB2 GLU A 5 12.685 -2.549 -5.865 1.00 0.00 H new ATOM 0 HB3 GLU A 5 13.021 -1.023 -5.070 1.00 0.00 H new ATOM 0 HG2 GLU A 5 15.186 -1.772 -4.943 1.00 0.00 H new ATOM 0 HG3 GLU A 5 14.624 -2.757 -3.608 1.00 0.00 H new ATOM 98 N ASP A 6 10.899 -0.439 -3.738 1.00 0.00 N ATOM 99 CA ASP A 6 10.325 0.797 -3.112 1.00 0.00 C ATOM 100 C ASP A 6 11.395 1.888 -2.949 1.00 0.00 C ATOM 101 O ASP A 6 11.078 3.051 -2.801 1.00 0.00 O ATOM 102 CB ASP A 6 9.783 0.362 -1.747 1.00 0.00 C ATOM 103 CG ASP A 6 8.578 1.229 -1.377 1.00 0.00 C ATOM 104 OD1 ASP A 6 8.707 2.441 -1.434 1.00 0.00 O ATOM 105 OD2 ASP A 6 7.549 0.667 -1.043 1.00 0.00 O ATOM 0 H ASP A 6 10.684 -0.553 -4.729 1.00 0.00 H new ATOM 0 HA ASP A 6 9.543 1.227 -3.738 1.00 0.00 H new ATOM 0 HB2 ASP A 6 9.493 -0.688 -1.777 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.560 0.457 -0.988 1.00 0.00 H new ATOM 110 N ASN A 7 12.653 1.535 -2.982 1.00 0.00 N ATOM 111 CA ASN A 7 13.716 2.571 -2.834 1.00 0.00 C ATOM 112 C ASN A 7 14.161 3.056 -4.216 1.00 0.00 C ATOM 113 O ASN A 7 14.415 4.225 -4.424 1.00 0.00 O ATOM 114 CB ASN A 7 14.865 1.865 -2.113 1.00 0.00 C ATOM 115 CG ASN A 7 15.566 2.853 -1.178 1.00 0.00 C ATOM 116 OD1 ASN A 7 15.014 3.877 -0.833 1.00 0.00 O ATOM 117 ND2 ASN A 7 16.770 2.585 -0.749 1.00 0.00 N ATOM 0 H ASN A 7 12.989 0.580 -3.104 1.00 0.00 H new ATOM 0 HA ASN A 7 13.373 3.445 -2.281 1.00 0.00 H new ATOM 0 HB2 ASN A 7 14.485 1.017 -1.544 1.00 0.00 H new ATOM 0 HB3 ASN A 7 15.575 1.469 -2.839 1.00 0.00 H new ATOM 0 HD21 ASN A 7 17.246 3.236 -0.124 1.00 0.00 H new ATOM 0 HD22 ASN A 7 17.235 1.724 -1.038 1.00 0.00 H new ATOM 124 N GLU A 8 14.248 2.163 -5.163 1.00 0.00 N ATOM 125 CA GLU A 8 14.669 2.565 -6.536 1.00 0.00 C ATOM 126 C GLU A 8 13.439 2.738 -7.431 1.00 0.00 C ATOM 127 O GLU A 8 13.514 3.295 -8.508 1.00 0.00 O ATOM 128 CB GLU A 8 15.542 1.416 -7.044 1.00 0.00 C ATOM 129 CG GLU A 8 14.694 0.149 -7.179 1.00 0.00 C ATOM 130 CD GLU A 8 14.919 -0.477 -8.558 1.00 0.00 C ATOM 131 OE1 GLU A 8 15.759 0.025 -9.286 1.00 0.00 O ATOM 132 OE2 GLU A 8 14.247 -1.449 -8.861 1.00 0.00 O ATOM 0 H GLU A 8 14.045 1.170 -5.046 1.00 0.00 H new ATOM 0 HA GLU A 8 15.207 3.513 -6.540 1.00 0.00 H new ATOM 0 HB2 GLU A 8 15.980 1.677 -8.007 1.00 0.00 H new ATOM 0 HB3 GLU A 8 16.368 1.241 -6.355 1.00 0.00 H new ATOM 0 HG2 GLU A 8 14.960 -0.563 -6.398 1.00 0.00 H new ATOM 0 HG3 GLU A 8 13.639 0.390 -7.046 1.00 0.00 H new ATOM 139 N VAL A 9 12.305 2.267 -6.988 1.00 0.00 N ATOM 140 CA VAL A 9 11.065 2.406 -7.806 1.00 0.00 C ATOM 141 C VAL A 9 10.316 3.678 -7.403 1.00 0.00 C ATOM 142 O VAL A 9 9.428 3.650 -6.575 1.00 0.00 O ATOM 143 CB VAL A 9 10.231 1.169 -7.473 1.00 0.00 C ATOM 144 CG1 VAL A 9 8.800 1.365 -7.979 1.00 0.00 C ATOM 145 CG2 VAL A 9 10.848 -0.061 -8.146 1.00 0.00 C ATOM 0 H VAL A 9 12.183 1.791 -6.094 1.00 0.00 H new ATOM 0 HA VAL A 9 11.276 2.480 -8.873 1.00 0.00 H new ATOM 0 HB VAL A 9 10.216 1.022 -6.393 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.206 0.483 -7.741 1.00 0.00 H new ATOM 0 HG12 VAL A 9 8.360 2.239 -7.498 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.813 1.513 -9.059 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.253 -0.943 -7.908 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.865 0.085 -9.226 1.00 0.00 H new ATOM 0 HG23 VAL A 9 11.866 -0.202 -7.783 1.00 0.00 H new ATOM 155 N GLN A 10 10.674 4.794 -7.972 1.00 0.00 N ATOM 156 CA GLN A 10 9.986 6.064 -7.609 1.00 0.00 C ATOM 157 C GLN A 10 8.906 6.401 -8.639 1.00 0.00 C ATOM 158 O GLN A 10 8.658 7.552 -8.938 1.00 0.00 O ATOM 159 CB GLN A 10 11.088 7.123 -7.619 1.00 0.00 C ATOM 160 CG GLN A 10 11.743 7.193 -6.238 1.00 0.00 C ATOM 161 CD GLN A 10 12.366 5.837 -5.893 1.00 0.00 C ATOM 162 OE1 GLN A 10 11.611 4.886 -5.410 1.00 0.00 O flip ATOM 163 NE2 GLN A 10 13.554 5.643 -6.062 1.00 0.00 N flip ATOM 0 H GLN A 10 11.411 4.882 -8.671 1.00 0.00 H new ATOM 0 HA GLN A 10 9.487 6.001 -6.642 1.00 0.00 H new ATOM 0 HB2 GLN A 10 11.834 6.879 -8.375 1.00 0.00 H new ATOM 0 HB3 GLN A 10 10.671 8.094 -7.885 1.00 0.00 H new ATOM 0 HG2 GLN A 10 12.508 7.969 -6.227 1.00 0.00 H new ATOM 0 HG3 GLN A 10 11.002 7.465 -5.487 1.00 0.00 H new ATOM 0 HE21 GLN A 10 14.143 6.385 -6.439 1.00 0.00 H new ATOM 0 HE22 GLN A 10 13.961 4.738 -5.827 1.00 0.00 H new ATOM 172 N ASN A 11 8.259 5.407 -9.184 1.00 0.00 N ATOM 173 CA ASN A 11 7.197 5.682 -10.191 1.00 0.00 C ATOM 174 C ASN A 11 6.273 4.462 -10.341 1.00 0.00 C ATOM 175 O ASN A 11 6.701 3.328 -10.249 1.00 0.00 O ATOM 176 CB ASN A 11 7.960 5.995 -11.490 1.00 0.00 C ATOM 177 CG ASN A 11 8.118 4.732 -12.341 1.00 0.00 C ATOM 178 OD1 ASN A 11 7.190 4.433 -13.202 1.00 0.00 O flip ATOM 179 ND2 ASN A 11 9.094 4.018 -12.222 1.00 0.00 N flip ATOM 0 H ASN A 11 8.419 4.421 -8.976 1.00 0.00 H new ATOM 0 HA ASN A 11 6.547 6.510 -9.907 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.426 6.757 -12.057 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.942 6.404 -11.252 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.820 4.255 -11.546 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.187 3.182 -12.798 1.00 0.00 H new ATOM 186 N CYS A 12 5.010 4.694 -10.566 1.00 0.00 N ATOM 187 CA CYS A 12 4.049 3.561 -10.716 1.00 0.00 C ATOM 188 C CYS A 12 4.556 2.561 -11.759 1.00 0.00 C ATOM 189 O CYS A 12 5.447 2.848 -12.534 1.00 0.00 O ATOM 190 CB CYS A 12 2.746 4.231 -11.176 1.00 0.00 C ATOM 191 SG CYS A 12 1.684 3.037 -12.034 1.00 0.00 S ATOM 0 H CYS A 12 4.598 5.623 -10.653 1.00 0.00 H new ATOM 0 HA CYS A 12 3.917 2.994 -9.795 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.219 4.643 -10.315 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.974 5.066 -11.839 1.00 0.00 H new ATOM 197 N MET A 13 3.982 1.389 -11.781 1.00 0.00 N ATOM 198 CA MET A 13 4.407 0.358 -12.768 1.00 0.00 C ATOM 199 C MET A 13 3.589 0.493 -14.055 1.00 0.00 C ATOM 200 O MET A 13 4.124 0.535 -15.145 1.00 0.00 O ATOM 201 CB MET A 13 4.115 -0.978 -12.089 1.00 0.00 C ATOM 202 CG MET A 13 5.127 -1.213 -10.966 1.00 0.00 C ATOM 203 SD MET A 13 6.592 -2.031 -11.639 1.00 0.00 S ATOM 204 CE MET A 13 5.798 -3.608 -12.026 1.00 0.00 C ATOM 0 H MET A 13 3.232 1.100 -11.153 1.00 0.00 H new ATOM 0 HA MET A 13 5.457 0.456 -13.045 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.102 -0.979 -11.686 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.169 -1.787 -12.817 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.405 -0.264 -10.508 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.682 -1.827 -10.183 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.343 -4.418 -11.542 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.770 -3.596 -11.665 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.802 -3.762 -13.105 1.00 0.00 H new ATOM 214 N ALA A 14 2.291 0.557 -13.933 1.00 0.00 N ATOM 215 CA ALA A 14 1.425 0.685 -15.142 1.00 0.00 C ATOM 216 C ALA A 14 1.573 2.078 -15.760 1.00 0.00 C ATOM 217 O ALA A 14 2.193 2.247 -16.791 1.00 0.00 O ATOM 218 CB ALA A 14 0.000 0.475 -14.632 1.00 0.00 C ATOM 0 H ALA A 14 1.790 0.526 -13.045 1.00 0.00 H new ATOM 0 HA ALA A 14 1.693 -0.034 -15.917 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.700 0.554 -15.464 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.083 -0.514 -14.181 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.235 1.235 -13.887 1.00 0.00 H new ATOM 224 N CYS A 15 1.011 3.079 -15.138 1.00 0.00 N ATOM 225 CA CYS A 15 1.130 4.456 -15.695 1.00 0.00 C ATOM 226 C CYS A 15 2.602 4.787 -15.924 1.00 0.00 C ATOM 227 O CYS A 15 2.961 5.458 -16.871 1.00 0.00 O ATOM 228 CB CYS A 15 0.530 5.371 -14.627 1.00 0.00 C ATOM 229 SG CYS A 15 -1.272 5.207 -14.631 1.00 0.00 S ATOM 0 H CYS A 15 0.477 3.003 -14.272 1.00 0.00 H new ATOM 0 HA CYS A 15 0.619 4.569 -16.651 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.927 5.111 -13.646 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.812 6.406 -14.820 1.00 0.00 H new ATOM 235 N GLY A 16 3.456 4.311 -15.063 1.00 0.00 N ATOM 236 CA GLY A 16 4.911 4.586 -15.225 1.00 0.00 C ATOM 237 C GLY A 16 5.190 6.068 -14.967 1.00 0.00 C ATOM 238 O GLY A 16 6.134 6.628 -15.489 1.00 0.00 O ATOM 0 H GLY A 16 3.210 3.743 -14.253 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.486 3.972 -14.532 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.232 4.316 -16.231 1.00 0.00 H new ATOM 242 N LYS A 17 4.380 6.709 -14.168 1.00 0.00 N ATOM 243 CA LYS A 17 4.612 8.156 -13.888 1.00 0.00 C ATOM 244 C LYS A 17 5.511 8.333 -12.663 1.00 0.00 C ATOM 245 O LYS A 17 5.290 7.743 -11.625 1.00 0.00 O ATOM 246 CB LYS A 17 3.228 8.754 -13.628 1.00 0.00 C ATOM 247 CG LYS A 17 2.484 7.909 -12.592 1.00 0.00 C ATOM 248 CD LYS A 17 1.771 8.829 -11.600 1.00 0.00 C ATOM 249 CE LYS A 17 0.998 9.905 -12.366 1.00 0.00 C ATOM 250 NZ LYS A 17 -0.431 9.674 -12.019 1.00 0.00 N ATOM 0 H LYS A 17 3.573 6.297 -13.700 1.00 0.00 H new ATOM 0 HA LYS A 17 5.114 8.649 -14.721 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.326 9.779 -13.272 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.658 8.792 -14.556 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.761 7.261 -13.087 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.184 7.261 -12.065 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.089 8.251 -10.977 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.497 9.293 -10.932 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.318 10.905 -12.073 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.162 9.819 -13.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.024 10.375 -12.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.710 8.717 -12.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.558 9.769 -10.991 1.00 0.00 H new ATOM 264 N GLY A 18 6.524 9.147 -12.779 1.00 0.00 N ATOM 265 CA GLY A 18 7.439 9.374 -11.625 1.00 0.00 C ATOM 266 C GLY A 18 6.659 10.015 -10.475 1.00 0.00 C ATOM 267 O GLY A 18 6.330 11.184 -10.510 1.00 0.00 O ATOM 0 H GLY A 18 6.758 9.666 -13.625 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.875 8.429 -11.301 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.265 10.020 -11.923 1.00 0.00 H new ATOM 271 N PHE A 19 6.357 9.256 -9.459 1.00 0.00 N ATOM 272 CA PHE A 19 5.591 9.811 -8.304 1.00 0.00 C ATOM 273 C PHE A 19 6.108 11.199 -7.925 1.00 0.00 C ATOM 274 O PHE A 19 7.178 11.610 -8.330 1.00 0.00 O ATOM 275 CB PHE A 19 5.831 8.823 -7.162 1.00 0.00 C ATOM 276 CG PHE A 19 5.085 7.543 -7.440 1.00 0.00 C ATOM 277 CD1 PHE A 19 3.724 7.583 -7.760 1.00 0.00 C ATOM 278 CD2 PHE A 19 5.754 6.313 -7.382 1.00 0.00 C ATOM 279 CE1 PHE A 19 3.029 6.398 -8.019 1.00 0.00 C ATOM 280 CE2 PHE A 19 5.059 5.126 -7.640 1.00 0.00 C ATOM 281 CZ PHE A 19 3.697 5.168 -7.960 1.00 0.00 C ATOM 0 H PHE A 19 6.608 8.271 -9.377 1.00 0.00 H new ATOM 0 HA PHE A 19 4.532 9.927 -8.536 1.00 0.00 H new ATOM 0 HB2 PHE A 19 6.897 8.620 -7.060 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.497 9.254 -6.218 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.209 8.531 -7.807 1.00 0.00 H new ATOM 0 HD2 PHE A 19 6.806 6.281 -7.138 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.978 6.431 -8.264 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.574 4.178 -7.592 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.161 4.252 -8.161 1.00 0.00 H new ATOM 291 N SER A 20 5.354 11.923 -7.144 1.00 0.00 N ATOM 292 CA SER A 20 5.792 13.285 -6.727 1.00 0.00 C ATOM 293 C SER A 20 5.097 13.679 -5.421 1.00 0.00 C ATOM 294 O SER A 20 4.737 12.836 -4.622 1.00 0.00 O ATOM 295 CB SER A 20 5.359 14.206 -7.868 1.00 0.00 C ATOM 296 OG SER A 20 5.484 13.514 -9.104 1.00 0.00 O ATOM 0 H SER A 20 4.450 11.628 -6.775 1.00 0.00 H new ATOM 0 HA SER A 20 6.866 13.341 -6.547 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.328 14.527 -7.720 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.974 15.106 -7.878 1.00 0.00 H new ATOM 0 HG SER A 20 5.206 14.102 -9.837 1.00 0.00 H new ATOM 302 N VAL A 21 4.902 14.949 -5.196 1.00 0.00 N ATOM 303 CA VAL A 21 4.227 15.385 -3.940 1.00 0.00 C ATOM 304 C VAL A 21 2.707 15.337 -4.115 1.00 0.00 C ATOM 305 O VAL A 21 1.974 15.022 -3.198 1.00 0.00 O ATOM 306 CB VAL A 21 4.693 16.822 -3.709 1.00 0.00 C ATOM 307 CG1 VAL A 21 4.001 17.391 -2.469 1.00 0.00 C ATOM 308 CG2 VAL A 21 6.210 16.838 -3.498 1.00 0.00 C ATOM 0 H VAL A 21 5.180 15.702 -5.825 1.00 0.00 H new ATOM 0 HA VAL A 21 4.473 14.740 -3.097 1.00 0.00 H new ATOM 0 HB VAL A 21 4.439 17.430 -4.577 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.334 18.416 -2.305 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.921 17.379 -2.617 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.254 16.784 -1.600 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.544 17.863 -3.333 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.463 16.230 -2.630 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.704 16.433 -4.381 1.00 0.00 H new ATOM 318 N THR A 22 2.232 15.647 -5.289 1.00 0.00 N ATOM 319 CA THR A 22 0.761 15.623 -5.530 1.00 0.00 C ATOM 320 C THR A 22 0.307 14.211 -5.910 1.00 0.00 C ATOM 321 O THR A 22 -0.818 13.823 -5.664 1.00 0.00 O ATOM 322 CB THR A 22 0.540 16.589 -6.694 1.00 0.00 C ATOM 323 OG1 THR A 22 -0.839 16.604 -7.036 1.00 0.00 O ATOM 324 CG2 THR A 22 1.363 16.136 -7.902 1.00 0.00 C ATOM 0 H THR A 22 2.799 15.916 -6.093 1.00 0.00 H new ATOM 0 HA THR A 22 0.192 15.909 -4.645 1.00 0.00 H new ATOM 0 HB THR A 22 0.855 17.591 -6.401 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.985 17.224 -7.781 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.204 16.826 -8.730 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.420 16.124 -7.638 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.052 15.135 -8.199 1.00 0.00 H new ATOM 332 N VAL A 23 1.174 13.441 -6.509 1.00 0.00 N ATOM 333 CA VAL A 23 0.791 12.056 -6.905 1.00 0.00 C ATOM 334 C VAL A 23 1.184 11.067 -5.805 1.00 0.00 C ATOM 335 O VAL A 23 2.211 11.205 -5.171 1.00 0.00 O ATOM 336 CB VAL A 23 1.577 11.783 -8.188 1.00 0.00 C ATOM 337 CG1 VAL A 23 1.203 10.403 -8.737 1.00 0.00 C ATOM 338 CG2 VAL A 23 1.240 12.857 -9.225 1.00 0.00 C ATOM 0 H VAL A 23 2.130 13.711 -6.741 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.283 11.947 -7.057 1.00 0.00 H new ATOM 0 HB VAL A 23 2.645 11.806 -7.973 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.764 10.211 -9.651 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.443 9.640 -7.997 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.135 10.375 -8.954 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.798 12.666 -10.141 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.172 12.833 -9.440 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.510 13.838 -8.834 1.00 0.00 H new ATOM 348 N ARG A 24 0.372 10.073 -5.571 1.00 0.00 N ATOM 349 CA ARG A 24 0.697 9.080 -4.508 1.00 0.00 C ATOM 350 C ARG A 24 1.273 7.806 -5.128 1.00 0.00 C ATOM 351 O ARG A 24 1.424 7.698 -6.328 1.00 0.00 O ATOM 352 CB ARG A 24 -0.636 8.786 -3.821 1.00 0.00 C ATOM 353 CG ARG A 24 -1.179 10.069 -3.189 1.00 0.00 C ATOM 354 CD ARG A 24 -1.981 9.721 -1.934 1.00 0.00 C ATOM 355 NE ARG A 24 -1.051 9.986 -0.802 1.00 0.00 N ATOM 356 CZ ARG A 24 -0.595 11.191 -0.603 1.00 0.00 C ATOM 357 NH1 ARG A 24 -1.292 12.225 -0.985 1.00 0.00 N ATOM 358 NH2 ARG A 24 0.562 11.363 -0.023 1.00 0.00 N ATOM 0 H ARG A 24 -0.502 9.905 -6.069 1.00 0.00 H new ATOM 0 HA ARG A 24 1.444 9.456 -3.808 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -1.351 8.394 -4.544 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.502 8.020 -3.057 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.357 10.737 -2.934 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.811 10.599 -3.902 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.881 10.331 -1.858 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.302 8.680 -1.946 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.771 9.225 -0.183 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.195 12.091 -1.440 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.934 13.167 -0.829 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.109 10.555 0.274 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.919 12.306 0.133 1.00 0.00 H new ATOM 372 N ARG A 25 1.596 6.840 -4.314 1.00 0.00 N ATOM 373 CA ARG A 25 2.166 5.571 -4.844 1.00 0.00 C ATOM 374 C ARG A 25 1.781 4.410 -3.914 1.00 0.00 C ATOM 375 O ARG A 25 1.683 4.572 -2.713 1.00 0.00 O ATOM 376 CB ARG A 25 3.683 5.819 -4.870 1.00 0.00 C ATOM 377 CG ARG A 25 4.452 4.514 -4.646 1.00 0.00 C ATOM 378 CD ARG A 25 5.940 4.820 -4.447 1.00 0.00 C ATOM 379 NE ARG A 25 6.024 5.506 -3.126 1.00 0.00 N ATOM 380 CZ ARG A 25 6.138 6.806 -3.058 1.00 0.00 C ATOM 381 NH1 ARG A 25 5.889 7.550 -4.103 1.00 0.00 N ATOM 382 NH2 ARG A 25 6.503 7.367 -1.938 1.00 0.00 N ATOM 0 H ARG A 25 1.489 6.876 -3.300 1.00 0.00 H new ATOM 0 HA ARG A 25 1.796 5.301 -5.833 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.968 6.255 -5.828 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.951 6.541 -4.099 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.058 3.993 -3.773 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.318 3.850 -5.500 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.535 3.906 -4.455 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.322 5.456 -5.246 1.00 0.00 H new ATOM 0 HE ARG A 25 5.992 4.956 -2.268 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.603 7.117 -4.981 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.981 8.564 -4.041 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.698 6.791 -1.119 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.593 8.381 -1.881 1.00 0.00 H new ATOM 396 N HIS A 26 1.547 3.245 -4.458 1.00 0.00 N ATOM 397 CA HIS A 26 1.155 2.083 -3.602 1.00 0.00 C ATOM 398 C HIS A 26 1.723 0.787 -4.184 1.00 0.00 C ATOM 399 O HIS A 26 1.943 0.682 -5.374 1.00 0.00 O ATOM 400 CB HIS A 26 -0.379 2.054 -3.636 1.00 0.00 C ATOM 401 CG HIS A 26 -0.926 3.456 -3.602 1.00 0.00 C ATOM 402 ND1 HIS A 26 -1.509 4.237 -4.569 1.00 0.00 N flip ATOM 403 CD2 HIS A 26 -0.904 4.232 -2.453 1.00 0.00 C flip ATOM 404 CE1 HIS A 26 -1.845 5.476 -4.032 1.00 0.00 C flip ATOM 405 NE2 HIS A 26 -1.460 5.419 -2.755 1.00 0.00 N flip ATOM 0 H HIS A 26 1.610 3.046 -5.456 1.00 0.00 H new ATOM 0 HA HIS A 26 1.537 2.176 -2.585 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.721 1.544 -4.537 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -0.758 1.487 -2.786 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.512 3.937 -1.491 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.316 6.305 -4.539 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.574 6.183 -2.089 1.00 0.00 H new ATOM 413 N HIS A 27 1.954 -0.211 -3.367 1.00 0.00 N ATOM 414 CA HIS A 27 2.495 -1.487 -3.914 1.00 0.00 C ATOM 415 C HIS A 27 1.385 -2.537 -4.009 1.00 0.00 C ATOM 416 O HIS A 27 0.667 -2.778 -3.058 1.00 0.00 O ATOM 417 CB HIS A 27 3.572 -1.966 -2.940 1.00 0.00 C ATOM 418 CG HIS A 27 3.904 -3.400 -3.248 1.00 0.00 C ATOM 419 ND1 HIS A 27 3.449 -4.445 -2.460 1.00 0.00 N ATOM 420 CD2 HIS A 27 4.608 -3.980 -4.271 1.00 0.00 C ATOM 421 CE1 HIS A 27 3.878 -5.591 -3.020 1.00 0.00 C ATOM 422 NE2 HIS A 27 4.589 -5.364 -4.126 1.00 0.00 N ATOM 0 H HIS A 27 1.793 -0.196 -2.360 1.00 0.00 H new ATOM 0 HA HIS A 27 2.902 -1.336 -4.914 1.00 0.00 H new ATOM 0 HB2 HIS A 27 4.464 -1.345 -3.029 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.220 -1.873 -1.913 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.891 -4.361 -1.610 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.102 -3.445 -5.068 1.00 0.00 H new ATOM 0 HE1 HIS A 27 3.672 -6.574 -2.623 1.00 0.00 H new ATOM 430 N CYS A 28 1.249 -3.185 -5.133 1.00 0.00 N ATOM 431 CA CYS A 28 0.200 -4.235 -5.252 1.00 0.00 C ATOM 432 C CYS A 28 0.645 -5.470 -4.463 1.00 0.00 C ATOM 433 O CYS A 28 1.500 -6.219 -4.895 1.00 0.00 O ATOM 434 CB CYS A 28 0.094 -4.543 -6.745 1.00 0.00 C ATOM 435 SG CYS A 28 -0.938 -6.009 -6.987 1.00 0.00 S ATOM 0 H CYS A 28 1.815 -3.034 -5.968 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.764 -3.920 -4.854 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.335 -3.692 -7.273 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.086 -4.711 -7.164 1.00 0.00 H new ATOM 441 N ARG A 29 0.088 -5.672 -3.299 1.00 0.00 N ATOM 442 CA ARG A 29 0.492 -6.839 -2.460 1.00 0.00 C ATOM 443 C ARG A 29 0.260 -8.163 -3.194 1.00 0.00 C ATOM 444 O ARG A 29 0.707 -9.205 -2.759 1.00 0.00 O ATOM 445 CB ARG A 29 -0.394 -6.751 -1.217 1.00 0.00 C ATOM 446 CG ARG A 29 0.076 -5.591 -0.335 1.00 0.00 C ATOM 447 CD ARG A 29 -0.833 -4.381 -0.560 1.00 0.00 C ATOM 448 NE ARG A 29 -0.560 -3.469 0.587 1.00 0.00 N ATOM 449 CZ ARG A 29 -0.931 -3.801 1.794 1.00 0.00 C ATOM 450 NH1 ARG A 29 -1.794 -4.763 1.973 1.00 0.00 N ATOM 451 NH2 ARG A 29 -0.441 -3.164 2.821 1.00 0.00 N ATOM 0 H ARG A 29 -0.633 -5.077 -2.891 1.00 0.00 H new ATOM 0 HA ARG A 29 1.554 -6.812 -2.218 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.434 -6.602 -1.508 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.350 -7.687 -0.659 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.055 -5.886 0.714 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.108 -5.334 -0.573 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.614 -3.895 -1.511 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.882 -4.676 -0.588 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.082 -2.582 0.428 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -2.180 -5.258 1.169 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.082 -5.020 2.917 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.230 -2.409 2.680 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.729 -3.421 3.765 1.00 0.00 H new ATOM 465 N GLN A 30 -0.432 -8.142 -4.298 1.00 0.00 N ATOM 466 CA GLN A 30 -0.678 -9.414 -5.036 1.00 0.00 C ATOM 467 C GLN A 30 0.505 -9.738 -5.957 1.00 0.00 C ATOM 468 O GLN A 30 1.471 -10.350 -5.546 1.00 0.00 O ATOM 469 CB GLN A 30 -1.949 -9.165 -5.848 1.00 0.00 C ATOM 470 CG GLN A 30 -2.250 -10.391 -6.708 1.00 0.00 C ATOM 471 CD GLN A 30 -3.372 -11.208 -6.066 1.00 0.00 C ATOM 472 OE1 GLN A 30 -3.636 -11.078 -4.887 1.00 0.00 O ATOM 473 NE2 GLN A 30 -4.047 -12.051 -6.797 1.00 0.00 N ATOM 0 H GLN A 30 -0.836 -7.306 -4.720 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.789 -10.264 -4.363 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.786 -8.961 -5.180 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.824 -8.286 -6.480 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.541 -10.081 -7.711 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.354 -11.004 -6.811 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.825 -12.160 -7.787 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.797 -12.602 -6.379 1.00 0.00 H new ATOM 482 N CYS A 31 0.438 -9.342 -7.199 1.00 0.00 N ATOM 483 CA CYS A 31 1.560 -9.639 -8.140 1.00 0.00 C ATOM 484 C CYS A 31 2.886 -9.095 -7.597 1.00 0.00 C ATOM 485 O CYS A 31 3.930 -9.689 -7.776 1.00 0.00 O ATOM 486 CB CYS A 31 1.185 -8.930 -9.442 1.00 0.00 C ATOM 487 SG CYS A 31 1.275 -7.139 -9.199 1.00 0.00 S ATOM 0 H CYS A 31 -0.343 -8.826 -7.604 1.00 0.00 H new ATOM 0 HA CYS A 31 1.698 -10.711 -8.280 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.860 -9.234 -10.242 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.179 -9.216 -9.748 1.00 0.00 H new ATOM 493 N GLY A 32 2.856 -7.969 -6.939 1.00 0.00 N ATOM 494 CA GLY A 32 4.121 -7.396 -6.396 1.00 0.00 C ATOM 495 C GLY A 32 4.570 -6.227 -7.274 1.00 0.00 C ATOM 496 O GLY A 32 5.700 -6.166 -7.714 1.00 0.00 O ATOM 0 H GLY A 32 2.015 -7.423 -6.754 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.969 -7.057 -5.371 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.896 -8.162 -6.367 1.00 0.00 H new ATOM 500 N ASN A 33 3.689 -5.301 -7.539 1.00 0.00 N ATOM 501 CA ASN A 33 4.060 -4.137 -8.398 1.00 0.00 C ATOM 502 C ASN A 33 3.477 -2.840 -7.828 1.00 0.00 C ATOM 503 O ASN A 33 2.389 -2.825 -7.288 1.00 0.00 O ATOM 504 CB ASN A 33 3.438 -4.445 -9.759 1.00 0.00 C ATOM 505 CG ASN A 33 4.224 -5.566 -10.437 1.00 0.00 C ATOM 506 OD1 ASN A 33 5.381 -5.782 -10.136 1.00 0.00 O ATOM 507 ND2 ASN A 33 3.639 -6.296 -11.347 1.00 0.00 N ATOM 0 H ASN A 33 2.728 -5.299 -7.198 1.00 0.00 H new ATOM 0 HA ASN A 33 5.139 -3.997 -8.457 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.396 -4.740 -9.636 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.445 -3.552 -10.384 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.153 -7.048 -11.806 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.668 -6.114 -11.600 1.00 0.00 H new ATOM 514 N ILE A 34 4.186 -1.748 -7.948 1.00 0.00 N ATOM 515 CA ILE A 34 3.660 -0.464 -7.418 1.00 0.00 C ATOM 516 C ILE A 34 2.774 0.204 -8.468 1.00 0.00 C ATOM 517 O ILE A 34 2.989 0.073 -9.656 1.00 0.00 O ATOM 518 CB ILE A 34 4.910 0.373 -7.083 1.00 0.00 C ATOM 519 CG1 ILE A 34 4.992 0.550 -5.567 1.00 0.00 C ATOM 520 CG2 ILE A 34 4.853 1.756 -7.744 1.00 0.00 C ATOM 521 CD1 ILE A 34 6.453 0.491 -5.130 1.00 0.00 C ATOM 0 H ILE A 34 5.104 -1.694 -8.390 1.00 0.00 H new ATOM 0 HA ILE A 34 3.034 -0.588 -6.534 1.00 0.00 H new ATOM 0 HB ILE A 34 5.787 -0.151 -7.462 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.552 1.504 -5.277 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.419 -0.231 -5.067 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.750 2.319 -7.487 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.795 1.640 -8.826 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.973 2.293 -7.389 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.515 0.617 -4.049 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.877 -0.474 -5.408 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.012 1.288 -5.621 1.00 0.00 H new ATOM 533 N PHE A 35 1.782 0.917 -8.031 1.00 0.00 N ATOM 534 CA PHE A 35 0.875 1.597 -8.988 1.00 0.00 C ATOM 535 C PHE A 35 0.501 2.974 -8.442 1.00 0.00 C ATOM 536 O PHE A 35 0.561 3.211 -7.252 1.00 0.00 O ATOM 537 CB PHE A 35 -0.349 0.687 -9.074 1.00 0.00 C ATOM 538 CG PHE A 35 0.053 -0.644 -9.671 1.00 0.00 C ATOM 539 CD1 PHE A 35 0.070 -0.812 -11.061 1.00 0.00 C ATOM 540 CD2 PHE A 35 0.408 -1.709 -8.834 1.00 0.00 C ATOM 541 CE1 PHE A 35 0.441 -2.043 -11.613 1.00 0.00 C ATOM 542 CE2 PHE A 35 0.778 -2.942 -9.388 1.00 0.00 C ATOM 543 CZ PHE A 35 0.794 -3.108 -10.777 1.00 0.00 C ATOM 0 H PHE A 35 1.558 1.059 -7.046 1.00 0.00 H new ATOM 0 HA PHE A 35 1.325 1.755 -9.968 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.776 0.539 -8.082 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -1.120 1.154 -9.686 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.203 0.009 -11.707 1.00 0.00 H new ATOM 0 HD2 PHE A 35 0.397 -1.580 -7.762 1.00 0.00 H new ATOM 0 HE1 PHE A 35 0.455 -2.171 -12.685 1.00 0.00 H new ATOM 0 HE2 PHE A 35 1.051 -3.764 -8.743 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.079 -4.058 -11.204 1.00 0.00 H new ATOM 553 N CYS A 36 0.122 3.887 -9.289 1.00 0.00 N ATOM 554 CA CYS A 36 -0.244 5.238 -8.787 1.00 0.00 C ATOM 555 C CYS A 36 -1.705 5.249 -8.338 1.00 0.00 C ATOM 556 O CYS A 36 -2.473 4.368 -8.674 1.00 0.00 O ATOM 557 CB CYS A 36 -0.028 6.185 -9.969 1.00 0.00 C ATOM 558 SG CYS A 36 -1.028 5.642 -11.375 1.00 0.00 S ATOM 0 H CYS A 36 0.050 3.759 -10.298 1.00 0.00 H new ATOM 0 HA CYS A 36 0.355 5.536 -7.926 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.301 7.202 -9.687 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.026 6.203 -10.245 1.00 0.00 H new ATOM 564 N ALA A 37 -2.096 6.236 -7.580 1.00 0.00 N ATOM 565 CA ALA A 37 -3.508 6.302 -7.108 1.00 0.00 C ATOM 566 C ALA A 37 -4.462 5.923 -8.245 1.00 0.00 C ATOM 567 O ALA A 37 -5.558 5.450 -8.019 1.00 0.00 O ATOM 568 CB ALA A 37 -3.716 7.760 -6.693 1.00 0.00 C ATOM 0 H ALA A 37 -1.498 7.001 -7.267 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.705 5.613 -6.287 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.736 7.894 -6.332 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -3.014 8.016 -5.900 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.547 8.410 -7.551 1.00 0.00 H new ATOM 574 N GLU A 38 -4.050 6.126 -9.467 1.00 0.00 N ATOM 575 CA GLU A 38 -4.928 5.777 -10.622 1.00 0.00 C ATOM 576 C GLU A 38 -4.917 4.263 -10.868 1.00 0.00 C ATOM 577 O GLU A 38 -5.944 3.659 -11.104 1.00 0.00 O ATOM 578 CB GLU A 38 -4.319 6.516 -11.813 1.00 0.00 C ATOM 579 CG GLU A 38 -5.174 7.740 -12.150 1.00 0.00 C ATOM 580 CD GLU A 38 -5.107 8.009 -13.654 1.00 0.00 C ATOM 581 OE1 GLU A 38 -5.914 7.443 -14.375 1.00 0.00 O ATOM 582 OE2 GLU A 38 -4.249 8.775 -14.062 1.00 0.00 O ATOM 0 H GLU A 38 -3.142 6.519 -9.716 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.967 6.059 -10.449 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.300 6.825 -11.580 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.261 5.852 -12.675 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.207 7.571 -11.846 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.817 8.609 -11.598 1.00 0.00 H new ATOM 589 N CYS A 39 -3.767 3.646 -10.822 1.00 0.00 N ATOM 590 CA CYS A 39 -3.703 2.175 -11.063 1.00 0.00 C ATOM 591 C CYS A 39 -3.974 1.407 -9.765 1.00 0.00 C ATOM 592 O CYS A 39 -4.571 0.348 -9.775 1.00 0.00 O ATOM 593 CB CYS A 39 -2.282 1.911 -11.563 1.00 0.00 C ATOM 594 SG CYS A 39 -2.234 2.100 -13.361 1.00 0.00 S ATOM 0 H CYS A 39 -2.872 4.095 -10.629 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.452 1.845 -11.783 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.585 2.606 -11.094 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.967 0.906 -11.283 1.00 0.00 H new ATOM 600 N SER A 40 -3.547 1.931 -8.650 1.00 0.00 N ATOM 601 CA SER A 40 -3.789 1.228 -7.357 1.00 0.00 C ATOM 602 C SER A 40 -5.116 1.689 -6.749 1.00 0.00 C ATOM 603 O SER A 40 -5.356 1.537 -5.568 1.00 0.00 O ATOM 604 CB SER A 40 -2.616 1.627 -6.462 1.00 0.00 C ATOM 605 OG SER A 40 -3.106 2.034 -5.191 1.00 0.00 O ATOM 0 H SER A 40 -3.042 2.814 -8.577 1.00 0.00 H new ATOM 0 HA SER A 40 -3.855 0.147 -7.478 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.930 0.787 -6.347 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.052 2.438 -6.923 1.00 0.00 H new ATOM 0 HG SER A 40 -2.930 2.990 -5.063 1.00 0.00 H new ATOM 611 N ALA A 41 -5.981 2.254 -7.547 1.00 0.00 N ATOM 612 CA ALA A 41 -7.291 2.728 -7.014 1.00 0.00 C ATOM 613 C ALA A 41 -8.254 1.554 -6.812 1.00 0.00 C ATOM 614 O ALA A 41 -9.418 1.742 -6.521 1.00 0.00 O ATOM 615 CB ALA A 41 -7.830 3.683 -8.080 1.00 0.00 C ATOM 0 H ALA A 41 -5.837 2.408 -8.545 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.183 3.212 -6.043 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.795 4.076 -7.762 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.130 4.507 -8.218 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.949 3.147 -9.022 1.00 0.00 H new ATOM 621 N LYS A 42 -7.784 0.345 -6.961 1.00 0.00 N ATOM 622 CA LYS A 42 -8.687 -0.827 -6.774 1.00 0.00 C ATOM 623 C LYS A 42 -8.192 -1.713 -5.627 1.00 0.00 C ATOM 624 O LYS A 42 -7.008 -1.937 -5.463 1.00 0.00 O ATOM 625 CB LYS A 42 -8.634 -1.584 -8.100 1.00 0.00 C ATOM 626 CG LYS A 42 -9.771 -1.104 -9.007 1.00 0.00 C ATOM 627 CD LYS A 42 -10.701 -2.276 -9.329 1.00 0.00 C ATOM 628 CE LYS A 42 -12.152 -1.861 -9.071 1.00 0.00 C ATOM 629 NZ LYS A 42 -12.560 -1.100 -10.286 1.00 0.00 N ATOM 0 H LYS A 42 -6.819 0.119 -7.203 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.702 -0.524 -6.517 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.672 -1.420 -8.586 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.723 -2.656 -7.923 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -10.330 -0.308 -8.516 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -9.364 -0.686 -9.928 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.577 -2.577 -10.369 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -10.443 -3.138 -8.714 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -12.790 -2.732 -8.918 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -12.233 -1.246 -8.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -13.545 -0.783 -10.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -11.940 -0.273 -10.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -12.480 -1.713 -11.123 1.00 0.00 H new ATOM 643 N ASN A 43 -9.097 -2.220 -4.834 1.00 0.00 N ATOM 644 CA ASN A 43 -8.699 -3.097 -3.695 1.00 0.00 C ATOM 645 C ASN A 43 -9.651 -4.293 -3.607 1.00 0.00 C ATOM 646 O ASN A 43 -10.807 -4.203 -3.968 1.00 0.00 O ATOM 647 CB ASN A 43 -8.826 -2.217 -2.450 1.00 0.00 C ATOM 648 CG ASN A 43 -7.452 -1.658 -2.076 1.00 0.00 C ATOM 649 OD1 ASN A 43 -6.780 -2.194 -1.218 1.00 0.00 O ATOM 650 ND2 ASN A 43 -7.004 -0.595 -2.687 1.00 0.00 N ATOM 0 H ASN A 43 -10.101 -2.064 -4.927 1.00 0.00 H new ATOM 0 HA ASN A 43 -7.690 -3.494 -3.807 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -9.523 -1.401 -2.639 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -9.232 -2.798 -1.621 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.089 -0.214 -2.444 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -7.569 -0.145 -3.408 1.00 0.00 H new ATOM 657 N ALA A 44 -9.177 -5.414 -3.134 1.00 0.00 N ATOM 658 CA ALA A 44 -10.066 -6.608 -3.032 1.00 0.00 C ATOM 659 C ALA A 44 -9.662 -7.482 -1.842 1.00 0.00 C ATOM 660 O ALA A 44 -8.632 -7.278 -1.229 1.00 0.00 O ATOM 661 CB ALA A 44 -9.860 -7.366 -4.343 1.00 0.00 C ATOM 0 H ALA A 44 -8.218 -5.555 -2.815 1.00 0.00 H new ATOM 0 HA ALA A 44 -11.108 -6.329 -2.876 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.482 -8.261 -4.347 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -10.139 -6.727 -5.181 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -8.812 -7.651 -4.438 1.00 0.00 H new ATOM 667 N LEU A 45 -10.467 -8.455 -1.513 1.00 0.00 N ATOM 668 CA LEU A 45 -10.134 -9.346 -0.366 1.00 0.00 C ATOM 669 C LEU A 45 -9.545 -10.662 -0.877 1.00 0.00 C ATOM 670 O LEU A 45 -9.850 -11.107 -1.966 1.00 0.00 O ATOM 671 CB LEU A 45 -11.464 -9.586 0.352 1.00 0.00 C ATOM 672 CG LEU A 45 -11.261 -9.431 1.862 1.00 0.00 C ATOM 673 CD1 LEU A 45 -12.619 -9.460 2.567 1.00 0.00 C ATOM 674 CD2 LEU A 45 -10.392 -10.581 2.381 1.00 0.00 C ATOM 0 H LEU A 45 -11.342 -8.672 -1.990 1.00 0.00 H new ATOM 0 HA LEU A 45 -9.392 -8.906 0.300 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -12.213 -8.877 -0.000 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -11.838 -10.584 0.125 1.00 0.00 H new ATOM 0 HG LEU A 45 -10.767 -8.481 2.066 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -12.474 -9.350 3.642 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -13.238 -8.642 2.199 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -13.114 -10.409 2.364 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -10.247 -10.471 3.456 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -10.886 -11.531 2.177 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -9.424 -10.560 1.880 1.00 0.00 H new ATOM 686 N THR A 46 -8.697 -11.284 -0.107 1.00 0.00 N ATOM 687 CA THR A 46 -8.085 -12.567 -0.558 1.00 0.00 C ATOM 688 C THR A 46 -8.653 -13.741 0.243 1.00 0.00 C ATOM 689 O THR A 46 -8.827 -13.650 1.442 1.00 0.00 O ATOM 690 CB THR A 46 -6.587 -12.406 -0.286 1.00 0.00 C ATOM 691 OG1 THR A 46 -6.398 -11.926 1.037 1.00 0.00 O ATOM 692 CG2 THR A 46 -5.989 -11.410 -1.283 1.00 0.00 C ATOM 0 H THR A 46 -8.401 -10.961 0.814 1.00 0.00 H new ATOM 0 HA THR A 46 -8.291 -12.775 -1.608 1.00 0.00 H new ATOM 0 HB THR A 46 -6.091 -13.370 -0.398 1.00 0.00 H new ATOM 0 HG1 THR A 46 -7.119 -12.258 1.612 1.00 0.00 H new ATOM 0 HG21 THR A 46 -4.923 -11.296 -1.088 1.00 0.00 H new ATOM 0 HG22 THR A 46 -6.135 -11.779 -2.298 1.00 0.00 H new ATOM 0 HG23 THR A 46 -6.483 -10.445 -1.173 1.00 0.00 H new ATOM 700 N PRO A 47 -8.919 -14.812 -0.455 1.00 0.00 N ATOM 701 CA PRO A 47 -9.468 -16.028 0.194 1.00 0.00 C ATOM 702 C PRO A 47 -8.375 -16.728 1.005 1.00 0.00 C ATOM 703 O PRO A 47 -8.643 -17.594 1.815 1.00 0.00 O ATOM 704 CB PRO A 47 -9.919 -16.891 -0.983 1.00 0.00 C ATOM 705 CG PRO A 47 -9.085 -16.437 -2.140 1.00 0.00 C ATOM 706 CD PRO A 47 -8.735 -14.990 -1.899 1.00 0.00 C ATOM 0 HA PRO A 47 -10.279 -15.820 0.891 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -9.765 -17.950 -0.777 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -10.982 -16.757 -1.186 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.182 -17.042 -2.224 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -9.632 -16.549 -3.076 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -7.710 -14.773 -2.200 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -9.383 -14.323 -2.468 1.00 0.00 H new ATOM 714 N SER A 48 -7.143 -16.352 0.796 1.00 0.00 N ATOM 715 CA SER A 48 -6.025 -16.983 1.556 1.00 0.00 C ATOM 716 C SER A 48 -5.896 -16.325 2.934 1.00 0.00 C ATOM 717 O SER A 48 -5.835 -16.990 3.948 1.00 0.00 O ATOM 718 CB SER A 48 -4.779 -16.724 0.711 1.00 0.00 C ATOM 719 OG SER A 48 -4.314 -17.954 0.171 1.00 0.00 O ATOM 0 H SER A 48 -6.861 -15.633 0.130 1.00 0.00 H new ATOM 0 HA SER A 48 -6.182 -18.048 1.726 1.00 0.00 H new ATOM 0 HB2 SER A 48 -5.009 -16.025 -0.093 1.00 0.00 H new ATOM 0 HB3 SER A 48 -4.001 -16.264 1.321 1.00 0.00 H new ATOM 0 HG SER A 48 -3.515 -17.791 -0.373 1.00 0.00 H new ATOM 725 N SER A 49 -5.866 -15.020 2.976 1.00 0.00 N ATOM 726 CA SER A 49 -5.757 -14.317 4.286 1.00 0.00 C ATOM 727 C SER A 49 -7.101 -13.671 4.634 1.00 0.00 C ATOM 728 O SER A 49 -8.017 -13.660 3.838 1.00 0.00 O ATOM 729 CB SER A 49 -4.681 -13.249 4.082 1.00 0.00 C ATOM 730 OG SER A 49 -4.007 -13.022 5.313 1.00 0.00 O ATOM 0 H SER A 49 -5.912 -14.411 2.159 1.00 0.00 H new ATOM 0 HA SER A 49 -5.500 -14.992 5.103 1.00 0.00 H new ATOM 0 HB2 SER A 49 -3.972 -13.571 3.320 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.133 -12.324 3.726 1.00 0.00 H new ATOM 0 HG SER A 49 -3.315 -12.339 5.186 1.00 0.00 H new ATOM 736 N LYS A 50 -7.232 -13.136 5.817 1.00 0.00 N ATOM 737 CA LYS A 50 -8.525 -12.499 6.203 1.00 0.00 C ATOM 738 C LYS A 50 -8.408 -10.976 6.130 1.00 0.00 C ATOM 739 O LYS A 50 -8.766 -10.271 7.053 1.00 0.00 O ATOM 740 CB LYS A 50 -8.773 -12.954 7.642 1.00 0.00 C ATOM 741 CG LYS A 50 -9.442 -14.330 7.631 1.00 0.00 C ATOM 742 CD LYS A 50 -10.300 -14.493 8.888 1.00 0.00 C ATOM 743 CE LYS A 50 -11.780 -14.409 8.510 1.00 0.00 C ATOM 744 NZ LYS A 50 -12.444 -13.799 9.695 1.00 0.00 N ATOM 0 H LYS A 50 -6.504 -13.112 6.531 1.00 0.00 H new ATOM 0 HA LYS A 50 -9.342 -12.783 5.539 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -7.831 -13.000 8.188 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -9.407 -12.233 8.159 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -10.060 -14.438 6.740 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -8.685 -15.113 7.591 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -10.089 -15.451 9.364 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -10.054 -13.716 9.612 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -11.926 -13.800 7.618 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -12.189 -15.396 8.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -13.464 -13.708 9.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -12.294 -14.404 10.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -12.039 -12.858 9.874 1.00 0.00 H new ATOM 758 N LYS A 51 -7.910 -10.461 5.039 1.00 0.00 N ATOM 759 CA LYS A 51 -7.772 -8.982 4.910 1.00 0.00 C ATOM 760 C LYS A 51 -7.730 -8.573 3.435 1.00 0.00 C ATOM 761 O LYS A 51 -7.385 -9.364 2.577 1.00 0.00 O ATOM 762 CB LYS A 51 -6.447 -8.652 5.596 1.00 0.00 C ATOM 763 CG LYS A 51 -6.726 -8.012 6.956 1.00 0.00 C ATOM 764 CD LYS A 51 -5.618 -7.010 7.285 1.00 0.00 C ATOM 765 CE LYS A 51 -6.197 -5.593 7.296 1.00 0.00 C ATOM 766 NZ LYS A 51 -6.411 -5.277 8.735 1.00 0.00 N ATOM 0 H LYS A 51 -7.593 -10.999 4.233 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.611 -8.450 5.358 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.855 -9.558 5.723 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -5.862 -7.973 4.975 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.693 -7.509 6.942 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -6.777 -8.780 7.728 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -5.179 -7.242 8.255 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -4.818 -7.082 6.548 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -5.512 -4.883 6.833 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -7.132 -5.544 6.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -6.807 -4.320 8.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -7.073 -5.966 9.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -5.503 -5.325 9.240 1.00 0.00 H new ATOM 780 N PRO A 52 -8.085 -7.341 3.192 1.00 0.00 N ATOM 781 CA PRO A 52 -8.089 -6.806 1.810 1.00 0.00 C ATOM 782 C PRO A 52 -6.662 -6.506 1.347 1.00 0.00 C ATOM 783 O PRO A 52 -5.849 -6.002 2.097 1.00 0.00 O ATOM 784 CB PRO A 52 -8.905 -5.522 1.928 1.00 0.00 C ATOM 785 CG PRO A 52 -8.772 -5.099 3.358 1.00 0.00 C ATOM 786 CD PRO A 52 -8.515 -6.340 4.176 1.00 0.00 C ATOM 0 HA PRO A 52 -8.502 -7.503 1.081 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -8.528 -4.753 1.254 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -9.949 -5.694 1.664 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -7.954 -4.388 3.473 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -9.679 -4.598 3.696 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -7.747 -6.168 4.930 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -9.413 -6.661 4.704 1.00 0.00 H new ATOM 794 N VAL A 53 -6.350 -6.806 0.114 1.00 0.00 N ATOM 795 CA VAL A 53 -4.973 -6.530 -0.387 1.00 0.00 C ATOM 796 C VAL A 53 -5.008 -5.438 -1.460 1.00 0.00 C ATOM 797 O VAL A 53 -5.712 -5.539 -2.445 1.00 0.00 O ATOM 798 CB VAL A 53 -4.474 -7.854 -0.977 1.00 0.00 C ATOM 799 CG1 VAL A 53 -4.317 -8.886 0.140 1.00 0.00 C ATOM 800 CG2 VAL A 53 -5.475 -8.379 -2.012 1.00 0.00 C ATOM 0 H VAL A 53 -6.985 -7.228 -0.564 1.00 0.00 H new ATOM 0 HA VAL A 53 -4.316 -6.175 0.407 1.00 0.00 H new ATOM 0 HB VAL A 53 -3.512 -7.685 -1.460 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -3.962 -9.827 -0.281 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -3.597 -8.522 0.873 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -5.280 -9.046 0.625 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -5.111 -9.320 -2.425 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.441 -8.542 -1.534 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -5.586 -7.649 -2.814 1.00 0.00 H new ATOM 810 N ARG A 54 -4.249 -4.394 -1.277 1.00 0.00 N ATOM 811 CA ARG A 54 -4.232 -3.302 -2.289 1.00 0.00 C ATOM 812 C ARG A 54 -3.503 -3.784 -3.544 1.00 0.00 C ATOM 813 O ARG A 54 -2.317 -4.039 -3.522 1.00 0.00 O ATOM 814 CB ARG A 54 -3.468 -2.156 -1.625 1.00 0.00 C ATOM 815 CG ARG A 54 -3.881 -0.827 -2.262 1.00 0.00 C ATOM 816 CD ARG A 54 -2.638 -0.084 -2.757 1.00 0.00 C ATOM 817 NE ARG A 54 -3.013 1.358 -2.728 1.00 0.00 N ATOM 818 CZ ARG A 54 -2.982 2.019 -1.602 1.00 0.00 C ATOM 819 NH1 ARG A 54 -2.021 1.808 -0.746 1.00 0.00 N ATOM 820 NH2 ARG A 54 -3.914 2.894 -1.332 1.00 0.00 N ATOM 0 H ARG A 54 -3.640 -4.250 -0.471 1.00 0.00 H new ATOM 0 HA ARG A 54 -5.232 -2.992 -2.593 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -3.676 -2.138 -0.555 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.395 -2.307 -1.738 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -4.564 -1.007 -3.093 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -4.417 -0.216 -1.536 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -1.779 -0.281 -2.116 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -2.364 -0.400 -3.763 1.00 0.00 H new ATOM 0 HE ARG A 54 -3.294 1.829 -3.588 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -1.292 1.126 -0.955 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -1.998 2.325 0.133 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -4.666 3.061 -2.001 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -3.890 3.410 -0.453 1.00 0.00 H new ATOM 834 N VAL A 55 -4.205 -3.925 -4.632 1.00 0.00 N ATOM 835 CA VAL A 55 -3.548 -4.406 -5.882 1.00 0.00 C ATOM 836 C VAL A 55 -4.005 -3.570 -7.080 1.00 0.00 C ATOM 837 O VAL A 55 -5.027 -2.913 -7.036 1.00 0.00 O ATOM 838 CB VAL A 55 -4.012 -5.855 -6.032 1.00 0.00 C ATOM 839 CG1 VAL A 55 -3.653 -6.642 -4.769 1.00 0.00 C ATOM 840 CG2 VAL A 55 -5.529 -5.883 -6.238 1.00 0.00 C ATOM 0 H VAL A 55 -5.203 -3.729 -4.712 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.462 -4.324 -5.837 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.518 -6.308 -6.892 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.984 -7.675 -4.877 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.573 -6.621 -4.622 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.145 -6.191 -3.907 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -5.863 -6.915 -6.345 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.021 -5.430 -5.378 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.784 -5.324 -7.138 1.00 0.00 H new ATOM 850 N CYS A 56 -3.259 -3.593 -8.151 1.00 0.00 N ATOM 851 CA CYS A 56 -3.655 -2.801 -9.350 1.00 0.00 C ATOM 852 C CYS A 56 -4.884 -3.429 -10.016 1.00 0.00 C ATOM 853 O CYS A 56 -5.143 -4.608 -9.878 1.00 0.00 O ATOM 854 CB CYS A 56 -2.444 -2.859 -10.282 1.00 0.00 C ATOM 855 SG CYS A 56 -2.270 -4.532 -10.948 1.00 0.00 S ATOM 0 H CYS A 56 -2.394 -4.125 -8.247 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.923 -1.775 -9.099 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -2.564 -2.144 -11.096 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -1.541 -2.577 -9.740 1.00 0.00 H new ATOM 861 N ASP A 57 -5.643 -2.644 -10.731 1.00 0.00 N ATOM 862 CA ASP A 57 -6.862 -3.179 -11.409 1.00 0.00 C ATOM 863 C ASP A 57 -6.589 -4.572 -11.992 1.00 0.00 C ATOM 864 O ASP A 57 -7.338 -5.503 -11.774 1.00 0.00 O ATOM 865 CB ASP A 57 -7.158 -2.165 -12.520 1.00 0.00 C ATOM 866 CG ASP A 57 -7.993 -2.819 -13.624 1.00 0.00 C ATOM 867 OD1 ASP A 57 -7.438 -3.609 -14.369 1.00 0.00 O ATOM 868 OD2 ASP A 57 -9.172 -2.515 -13.707 1.00 0.00 O ATOM 0 H ASP A 57 -5.471 -1.649 -10.876 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.703 -3.296 -10.726 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.693 -1.309 -12.108 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -6.224 -1.787 -12.936 1.00 0.00 H new ATOM 873 N ALA A 58 -5.527 -4.718 -12.734 1.00 0.00 N ATOM 874 CA ALA A 58 -5.210 -6.045 -13.338 1.00 0.00 C ATOM 875 C ALA A 58 -5.275 -7.147 -12.278 1.00 0.00 C ATOM 876 O ALA A 58 -5.848 -8.197 -12.494 1.00 0.00 O ATOM 877 CB ALA A 58 -3.785 -5.905 -13.873 1.00 0.00 C ATOM 0 H ALA A 58 -4.863 -3.975 -12.949 1.00 0.00 H new ATOM 0 HA ALA A 58 -5.919 -6.318 -14.120 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -3.476 -6.843 -14.335 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.752 -5.107 -14.615 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -3.110 -5.665 -13.052 1.00 0.00 H new ATOM 883 N CYS A 59 -4.692 -6.918 -11.135 1.00 0.00 N ATOM 884 CA CYS A 59 -4.719 -7.952 -10.063 1.00 0.00 C ATOM 885 C CYS A 59 -6.115 -8.037 -9.450 1.00 0.00 C ATOM 886 O CYS A 59 -6.674 -9.106 -9.299 1.00 0.00 O ATOM 887 CB CYS A 59 -3.706 -7.470 -9.025 1.00 0.00 C ATOM 888 SG CYS A 59 -2.035 -7.611 -9.704 1.00 0.00 S ATOM 0 H CYS A 59 -4.197 -6.059 -10.896 1.00 0.00 H new ATOM 0 HA CYS A 59 -4.476 -8.946 -10.439 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.913 -6.435 -8.752 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.792 -8.063 -8.115 1.00 0.00 H new ATOM 894 N PHE A 60 -6.685 -6.919 -9.099 1.00 0.00 N ATOM 895 CA PHE A 60 -8.046 -6.936 -8.496 1.00 0.00 C ATOM 896 C PHE A 60 -8.947 -7.901 -9.269 1.00 0.00 C ATOM 897 O PHE A 60 -9.797 -8.558 -8.703 1.00 0.00 O ATOM 898 CB PHE A 60 -8.560 -5.502 -8.627 1.00 0.00 C ATOM 899 CG PHE A 60 -10.016 -5.454 -8.237 1.00 0.00 C ATOM 900 CD1 PHE A 60 -10.372 -5.279 -6.895 1.00 0.00 C ATOM 901 CD2 PHE A 60 -11.012 -5.585 -9.213 1.00 0.00 C ATOM 902 CE1 PHE A 60 -11.722 -5.236 -6.528 1.00 0.00 C ATOM 903 CE2 PHE A 60 -12.362 -5.542 -8.847 1.00 0.00 C ATOM 904 CZ PHE A 60 -12.717 -5.367 -7.504 1.00 0.00 C ATOM 0 H PHE A 60 -6.267 -5.994 -9.204 1.00 0.00 H new ATOM 0 HA PHE A 60 -8.035 -7.268 -7.458 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -7.979 -4.836 -7.989 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -8.435 -5.151 -9.651 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -9.605 -5.177 -6.142 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -10.738 -5.719 -10.249 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -11.996 -5.102 -5.492 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -13.130 -5.644 -9.600 1.00 0.00 H new ATOM 0 HZ PHE A 60 -13.759 -5.333 -7.221 1.00 0.00 H new ATOM 914 N ASN A 61 -8.766 -7.993 -10.558 1.00 0.00 N ATOM 915 CA ASN A 61 -9.615 -8.920 -11.362 1.00 0.00 C ATOM 916 C ASN A 61 -9.127 -10.364 -11.199 1.00 0.00 C ATOM 917 O ASN A 61 -9.912 -11.288 -11.114 1.00 0.00 O ATOM 918 CB ASN A 61 -9.452 -8.460 -12.810 1.00 0.00 C ATOM 919 CG ASN A 61 -9.559 -6.936 -12.881 1.00 0.00 C ATOM 920 OD1 ASN A 61 -10.416 -6.346 -12.254 1.00 0.00 O ATOM 921 ND2 ASN A 61 -8.719 -6.268 -13.625 1.00 0.00 N ATOM 0 H ASN A 61 -8.070 -7.469 -11.088 1.00 0.00 H new ATOM 0 HA ASN A 61 -10.658 -8.899 -11.045 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -8.487 -8.785 -13.199 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -10.218 -8.918 -13.436 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -8.783 -5.251 -13.679 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -7.999 -6.763 -14.152 1.00 0.00 H new ATOM 928 N ASP A 62 -7.837 -10.565 -11.160 1.00 0.00 N ATOM 929 CA ASP A 62 -7.303 -11.949 -11.006 1.00 0.00 C ATOM 930 C ASP A 62 -7.924 -12.629 -9.782 1.00 0.00 C ATOM 931 O ASP A 62 -8.093 -13.832 -9.749 1.00 0.00 O ATOM 932 CB ASP A 62 -5.795 -11.774 -10.810 1.00 0.00 C ATOM 933 CG ASP A 62 -5.087 -13.101 -11.086 1.00 0.00 C ATOM 934 OD1 ASP A 62 -5.596 -14.123 -10.655 1.00 0.00 O ATOM 935 OD2 ASP A 62 -4.048 -13.073 -11.725 1.00 0.00 O ATOM 0 H ASP A 62 -7.131 -9.832 -11.228 1.00 0.00 H new ATOM 0 HA ASP A 62 -7.535 -12.575 -11.868 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -5.418 -11.002 -11.481 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -5.586 -11.443 -9.793 1.00 0.00 H new ATOM 940 N LEU A 63 -8.263 -11.870 -8.777 1.00 0.00 N ATOM 941 CA LEU A 63 -8.870 -12.479 -7.559 1.00 0.00 C ATOM 942 C LEU A 63 -10.366 -12.726 -7.778 1.00 0.00 C ATOM 943 O LEU A 63 -10.905 -13.730 -7.354 1.00 0.00 O ATOM 944 CB LEU A 63 -8.652 -11.448 -6.451 1.00 0.00 C ATOM 945 CG LEU A 63 -7.160 -11.129 -6.338 1.00 0.00 C ATOM 946 CD1 LEU A 63 -6.962 -9.612 -6.327 1.00 0.00 C ATOM 947 CD2 LEU A 63 -6.609 -11.723 -5.039 1.00 0.00 C ATOM 0 H LEU A 63 -8.147 -10.857 -8.746 1.00 0.00 H new ATOM 0 HA LEU A 63 -8.424 -13.443 -7.313 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -9.214 -10.540 -6.669 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -9.025 -11.833 -5.502 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.631 -11.559 -7.189 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -5.899 -9.384 -6.246 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -7.355 -9.187 -7.251 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -7.491 -9.182 -5.476 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.546 -11.496 -4.957 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.138 -11.292 -4.189 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -6.750 -12.804 -5.045 1.00 0.00 H new ATOM 959 N GLN A 64 -11.039 -11.823 -8.436 1.00 0.00 N ATOM 960 CA GLN A 64 -12.499 -12.011 -8.680 1.00 0.00 C ATOM 961 C GLN A 64 -12.718 -12.906 -9.902 1.00 0.00 C ATOM 962 O GLN A 64 -13.829 -13.102 -10.349 1.00 0.00 O ATOM 963 CB GLN A 64 -13.042 -10.604 -8.939 1.00 0.00 C ATOM 964 CG GLN A 64 -12.562 -9.660 -7.835 1.00 0.00 C ATOM 965 CD GLN A 64 -13.266 -10.010 -6.523 1.00 0.00 C ATOM 966 OE1 GLN A 64 -12.634 -10.443 -5.579 1.00 0.00 O ATOM 967 NE2 GLN A 64 -14.556 -9.840 -6.423 1.00 0.00 N ATOM 0 H GLN A 64 -10.643 -10.963 -8.816 1.00 0.00 H new ATOM 0 HA GLN A 64 -13.001 -12.492 -7.840 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -12.704 -10.245 -9.911 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -14.131 -10.623 -8.968 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -11.482 -9.744 -7.714 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -12.773 -8.626 -8.109 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -15.085 -9.477 -7.215 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -15.035 -10.070 -5.552 1.00 0.00 H new ATOM 976 N GLY A 65 -11.664 -13.449 -10.445 1.00 0.00 N ATOM 977 CA GLY A 65 -11.808 -14.332 -11.636 1.00 0.00 C ATOM 978 C GLY A 65 -11.149 -15.683 -11.353 1.00 0.00 C ATOM 979 O GLY A 65 -10.757 -15.902 -10.218 1.00 0.00 O ATOM 980 OXT GLY A 65 -11.047 -16.475 -12.275 1.00 0.00 O ATOM 0 H GLY A 65 -10.708 -13.319 -10.115 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -12.863 -14.472 -11.872 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -11.346 -13.865 -12.506 1.00 0.00 H new TER 984 GLY A 65 HETATM 985 ZN ZN A 66 -0.608 3.712 -12.724 1.00 0.00 ZN HETATM 986 ZN ZN A 67 -0.652 -5.513 -9.454 1.00 0.00 ZN HETATM 987 C1 ITP A 68 3.234 4.734 0.385 1.00 20.00 C HETATM 988 O1 ITP A 68 3.593 6.163 0.696 1.00 20.00 O HETATM 989 C2 ITP A 68 3.264 3.691 1.495 1.00 20.00 C HETATM 990 O2 ITP A 68 4.592 3.455 2.038 1.00 20.00 O HETATM 991 C3 ITP A 68 2.667 2.441 0.900 1.00 20.00 C HETATM 992 O3 ITP A 68 2.510 1.476 1.909 1.00 20.00 O HETATM 993 C4 ITP A 68 3.531 1.910 -0.336 1.00 20.00 C HETATM 994 O4 ITP A 68 2.873 0.775 -0.870 1.00 20.00 O HETATM 995 C5 ITP A 68 3.563 2.931 -1.417 1.00 20.00 C HETATM 996 O5 ITP A 68 4.515 2.459 -2.435 1.00 20.00 O HETATM 997 C6 ITP A 68 4.048 4.295 -0.879 1.00 20.00 C HETATM 998 O6 ITP A 68 3.779 5.224 -1.869 1.00 20.00 O HETATM 999 P1 ITP A 68 2.979 7.512 -0.038 1.00 20.00 P HETATM 1000 OP1 ITP A 68 2.308 7.125 -1.280 1.00 20.00 O HETATM 1001 OP2 ITP A 68 4.102 8.446 -0.322 1.00 20.00 O HETATM 1002 OP3 ITP A 68 2.146 7.904 1.146 1.00 20.00 O HETATM 1003 P3 ITP A 68 1.328 0.486 1.939 1.00 20.00 P HETATM 1004 O10 ITP A 68 0.270 1.396 1.781 1.00 20.00 O HETATM 1005 O11 ITP A 68 1.725 -0.396 0.860 1.00 20.00 O HETATM 1006 O12 ITP A 68 1.422 -0.145 3.218 1.00 20.00 O HETATM 0 HO6 ITP A 68 2.815 5.398 -1.902 1.00 20.00 H new HETATM 0 HO5 ITP A 68 4.488 1.480 -2.479 1.00 20.00 H new HETATM 0 HO4 ITP A 68 2.739 0.111 -0.162 1.00 20.00 H new HETATM 0 HO2 ITP A 68 4.541 2.778 2.745 1.00 20.00 H new HETATM 0 H6 ITP A 68 5.103 4.225 -0.616 1.00 20.00 H new HETATM 0 H5 ITP A 68 2.561 3.063 -1.826 1.00 20.00 H new HETATM 0 H4 ITP A 68 4.542 1.687 0.004 1.00 20.00 H new HETATM 0 H3 ITP A 68 1.681 2.668 0.494 1.00 20.00 H new HETATM 0 H2 ITP A 68 2.693 4.043 2.355 1.00 20.00 H new HETATM 0 H1 ITP A 68 2.159 4.756 0.208 1.00 20.00 H new