USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=21 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 46 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 49 SER OG : rot -83:sc= -0.591! USER MOD Set 2.1: A 27 HIS : no HE2:sc= -11.6! C(o=-19!,f=-21!) USER MOD Set 2.2: A 68 ITP O4 : rot -40:sc= -5.31! USER MOD Set 2.3: A 68 ITP O5 : rot 118:sc= -2.41! USER MOD Set 3.1: A 26 HIS : no HE2:sc= -3.91! C(o=-3.7!,f=-4.7!) USER MOD Set 3.2: A 40 SER OG : rot -89:sc= 0.228 USER MOD Set 4.1: A 13 MET CE :methyl -164:sc= -7.39! (180deg=-5.58!) USER MOD Set 4.2: A 33 ASN :FLIP amide:sc= -5.74! C(o=-16!,f=-13!) USER MOD Single : A 1 ARG N :NH3+ -176:sc= 0 (180deg=-0.0135) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.0277 X(o=-0.028,f=-0.37) USER MOD Single : A 10 GLN :FLIP amide:sc= -6.36! C(o=-9.4!,f=-6.4!) USER MOD Single : A 11 ASN :FLIP amide:sc= -3.36 F(o=-7.3!,f=-3.4) USER MOD Single : A 17 LYS NZ :NH3+ 153:sc= -0.171 (180deg=-0.577) USER MOD Single : A 20 SER OG : rot 180:sc= -0.188 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.142 USER MOD Single : A 30 GLN :FLIP amide:sc= -3.19! C(o=-5.3!,f=-3.2!) USER MOD Single : A 42 LYS NZ :NH3+ -141:sc= 0.45 (180deg=0.101) USER MOD Single : A 43 ASN : amide:sc= -1.25 K(o=-1.2,f=-2.8!) USER MOD Single : A 48 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 59 CYS SG : rot 98:sc= 0.386 USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 64 GLN : amide:sc= 0.058 X(o=0.058,f=-0.14) USER MOD Single : A 68 ITP O2 : rot 180:sc= 0 USER MOD Single : A 68 ITP O6 : rot -19:sc= -1.14 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 14.036 -5.538 -2.277 1.00 0.00 N ATOM 2 CA ARG A 1 13.543 -6.367 -3.413 1.00 0.00 C ATOM 3 C ARG A 1 12.233 -7.063 -3.030 1.00 0.00 C ATOM 4 O ARG A 1 11.299 -7.118 -3.806 1.00 0.00 O ATOM 5 CB ARG A 1 14.647 -7.397 -3.659 1.00 0.00 C ATOM 6 CG ARG A 1 14.178 -8.414 -4.701 1.00 0.00 C ATOM 7 CD ARG A 1 15.365 -9.269 -5.151 1.00 0.00 C ATOM 8 NE ARG A 1 15.371 -10.436 -4.226 1.00 0.00 N ATOM 9 CZ ARG A 1 16.494 -11.038 -3.943 1.00 0.00 C ATOM 10 NH1 ARG A 1 17.241 -10.600 -2.967 1.00 0.00 N ATOM 11 NH2 ARG A 1 16.870 -12.078 -4.636 1.00 0.00 N ATOM 0 H1 ARG A 1 14.887 -5.018 -2.571 1.00 0.00 H new ATOM 0 H2 ARG A 1 13.298 -4.862 -1.994 1.00 0.00 H new ATOM 0 H3 ARG A 1 14.267 -6.155 -1.472 1.00 0.00 H new ATOM 0 HA ARG A 1 13.337 -5.771 -4.302 1.00 0.00 H new ATOM 0 HB2 ARG A 1 15.553 -6.899 -4.005 1.00 0.00 H new ATOM 0 HB3 ARG A 1 14.898 -7.905 -2.728 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.398 -9.049 -4.280 1.00 0.00 H new ATOM 0 HG3 ARG A 1 13.742 -7.899 -5.557 1.00 0.00 H new ATOM 0 HD2 ARG A 1 15.252 -9.587 -6.187 1.00 0.00 H new ATOM 0 HD3 ARG A 1 16.299 -8.711 -5.089 1.00 0.00 H new ATOM 0 HE ARG A 1 14.498 -10.765 -3.814 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.947 -9.787 -2.425 1.00 0.00 H new ATOM 0 HH12 ARG A 1 18.119 -11.070 -2.746 1.00 0.00 H new ATOM 0 HH21 ARG A 1 16.286 -12.421 -5.399 1.00 0.00 H new ATOM 0 HH22 ARG A 1 17.748 -12.548 -4.415 1.00 0.00 H new ATOM 27 N LYS A 2 12.160 -7.596 -1.841 1.00 0.00 N ATOM 28 CA LYS A 2 10.909 -8.290 -1.411 1.00 0.00 C ATOM 29 C LYS A 2 9.681 -7.439 -1.760 1.00 0.00 C ATOM 30 O LYS A 2 8.913 -7.782 -2.635 1.00 0.00 O ATOM 31 CB LYS A 2 11.038 -8.480 0.108 1.00 0.00 C ATOM 32 CG LYS A 2 11.712 -7.261 0.751 1.00 0.00 C ATOM 33 CD LYS A 2 13.050 -7.680 1.365 1.00 0.00 C ATOM 34 CE LYS A 2 13.480 -6.643 2.406 1.00 0.00 C ATOM 35 NZ LYS A 2 14.955 -6.804 2.521 1.00 0.00 N ATOM 0 H LYS A 2 12.909 -7.582 -1.149 1.00 0.00 H new ATOM 0 HA LYS A 2 10.780 -9.247 -1.917 1.00 0.00 H new ATOM 0 HB2 LYS A 2 10.051 -8.629 0.546 1.00 0.00 H new ATOM 0 HB3 LYS A 2 11.620 -9.377 0.319 1.00 0.00 H new ATOM 0 HG2 LYS A 2 11.871 -6.484 0.003 1.00 0.00 H new ATOM 0 HG3 LYS A 2 11.065 -6.837 1.519 1.00 0.00 H new ATOM 0 HD2 LYS A 2 12.958 -8.661 1.830 1.00 0.00 H new ATOM 0 HD3 LYS A 2 13.808 -7.766 0.587 1.00 0.00 H new ATOM 0 HE2 LYS A 2 13.216 -5.634 2.090 1.00 0.00 H new ATOM 0 HE3 LYS A 2 12.988 -6.816 3.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 15.325 -6.126 3.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 15.176 -7.772 2.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 15.397 -6.626 1.596 1.00 0.00 H new ATOM 49 N TRP A 3 9.488 -6.333 -1.094 1.00 0.00 N ATOM 50 CA TRP A 3 8.311 -5.475 -1.409 1.00 0.00 C ATOM 51 C TRP A 3 8.765 -4.236 -2.186 1.00 0.00 C ATOM 52 O TRP A 3 9.728 -3.587 -1.828 1.00 0.00 O ATOM 53 CB TRP A 3 7.730 -5.074 -0.053 1.00 0.00 C ATOM 54 CG TRP A 3 6.327 -5.579 0.054 1.00 0.00 C ATOM 55 CD1 TRP A 3 5.421 -5.579 -0.951 1.00 0.00 C ATOM 56 CD2 TRP A 3 5.654 -6.157 1.211 1.00 0.00 C ATOM 57 NE1 TRP A 3 4.236 -6.123 -0.486 1.00 0.00 N ATOM 58 CE2 TRP A 3 4.331 -6.492 0.841 1.00 0.00 C ATOM 59 CE3 TRP A 3 6.061 -6.418 2.532 1.00 0.00 C ATOM 60 CZ2 TRP A 3 3.442 -7.069 1.749 1.00 0.00 C ATOM 61 CZ3 TRP A 3 5.168 -6.999 3.449 1.00 0.00 C ATOM 62 CH2 TRP A 3 3.862 -7.323 3.057 1.00 0.00 C ATOM 0 H TRP A 3 10.092 -5.988 -0.348 1.00 0.00 H new ATOM 0 HA TRP A 3 7.575 -5.992 -2.025 1.00 0.00 H new ATOM 0 HB2 TRP A 3 8.339 -5.485 0.752 1.00 0.00 H new ATOM 0 HB3 TRP A 3 7.747 -3.990 0.056 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.594 -5.214 -1.953 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.396 -6.237 -1.054 1.00 0.00 H new ATOM 0 HE3 TRP A 3 7.065 -6.171 2.843 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 2.437 -7.317 1.443 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.490 -7.197 4.461 1.00 0.00 H new ATOM 0 HH2 TRP A 3 3.180 -7.769 3.766 1.00 0.00 H new ATOM 73 N ALA A 4 8.081 -3.904 -3.245 1.00 0.00 N ATOM 74 CA ALA A 4 8.477 -2.707 -4.038 1.00 0.00 C ATOM 75 C ALA A 4 8.023 -1.430 -3.325 1.00 0.00 C ATOM 76 O ALA A 4 7.034 -0.826 -3.688 1.00 0.00 O ATOM 77 CB ALA A 4 7.753 -2.859 -5.376 1.00 0.00 C ATOM 0 H ALA A 4 7.267 -4.408 -3.595 1.00 0.00 H new ATOM 0 HA ALA A 4 9.557 -2.635 -4.166 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.995 -2.012 -6.019 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.071 -3.783 -5.859 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.677 -2.890 -5.206 1.00 0.00 H new ATOM 83 N GLU A 5 8.736 -1.014 -2.312 1.00 0.00 N ATOM 84 CA GLU A 5 8.336 0.223 -1.584 1.00 0.00 C ATOM 85 C GLU A 5 8.814 1.456 -2.351 1.00 0.00 C ATOM 86 O GLU A 5 8.025 2.241 -2.836 1.00 0.00 O ATOM 87 CB GLU A 5 9.031 0.139 -0.225 1.00 0.00 C ATOM 88 CG GLU A 5 8.634 1.350 0.622 1.00 0.00 C ATOM 89 CD GLU A 5 9.650 1.547 1.751 1.00 0.00 C ATOM 90 OE1 GLU A 5 10.118 0.551 2.280 1.00 0.00 O ATOM 91 OE2 GLU A 5 9.940 2.688 2.068 1.00 0.00 O ATOM 0 H GLU A 5 9.574 -1.476 -1.959 1.00 0.00 H new ATOM 0 HA GLU A 5 7.254 0.305 -1.478 1.00 0.00 H new ATOM 0 HB2 GLU A 5 8.750 -0.783 0.284 1.00 0.00 H new ATOM 0 HB3 GLU A 5 10.113 0.113 -0.358 1.00 0.00 H new ATOM 0 HG2 GLU A 5 8.591 2.243 -0.001 1.00 0.00 H new ATOM 0 HG3 GLU A 5 7.637 1.204 1.038 1.00 0.00 H new ATOM 98 N ASP A 6 10.102 1.626 -2.467 1.00 0.00 N ATOM 99 CA ASP A 6 10.641 2.805 -3.205 1.00 0.00 C ATOM 100 C ASP A 6 12.170 2.754 -3.226 1.00 0.00 C ATOM 101 O ASP A 6 12.836 3.768 -3.164 1.00 0.00 O ATOM 102 CB ASP A 6 10.156 4.025 -2.421 1.00 0.00 C ATOM 103 CG ASP A 6 10.447 5.295 -3.222 1.00 0.00 C ATOM 104 OD1 ASP A 6 10.036 5.355 -4.370 1.00 0.00 O ATOM 105 OD2 ASP A 6 11.076 6.185 -2.675 1.00 0.00 O ATOM 0 H ASP A 6 10.807 0.998 -2.082 1.00 0.00 H new ATOM 0 HA ASP A 6 10.306 2.832 -4.242 1.00 0.00 H new ATOM 0 HB2 ASP A 6 9.087 3.943 -2.225 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.655 4.070 -1.453 1.00 0.00 H new ATOM 110 N ASN A 7 12.731 1.578 -3.307 1.00 0.00 N ATOM 111 CA ASN A 7 14.218 1.460 -3.325 1.00 0.00 C ATOM 112 C ASN A 7 14.765 1.836 -4.704 1.00 0.00 C ATOM 113 O ASN A 7 15.801 2.459 -4.822 1.00 0.00 O ATOM 114 CB ASN A 7 14.503 -0.011 -3.014 1.00 0.00 C ATOM 115 CG ASN A 7 15.984 -0.307 -3.255 1.00 0.00 C ATOM 116 OD1 ASN A 7 16.836 0.499 -2.936 1.00 0.00 O ATOM 117 ND2 ASN A 7 16.330 -1.439 -3.805 1.00 0.00 N ATOM 0 H ASN A 7 12.225 0.694 -3.361 1.00 0.00 H new ATOM 0 HA ASN A 7 14.693 2.127 -2.606 1.00 0.00 H new ATOM 0 HB2 ASN A 7 14.241 -0.232 -1.979 1.00 0.00 H new ATOM 0 HB3 ASN A 7 13.886 -0.653 -3.643 1.00 0.00 H new ATOM 0 HD21 ASN A 7 17.315 -1.647 -3.967 1.00 0.00 H new ATOM 0 HD22 ASN A 7 15.615 -2.115 -4.073 1.00 0.00 H new ATOM 124 N GLU A 8 14.078 1.463 -5.747 1.00 0.00 N ATOM 125 CA GLU A 8 14.560 1.800 -7.116 1.00 0.00 C ATOM 126 C GLU A 8 13.392 1.794 -8.105 1.00 0.00 C ATOM 127 O GLU A 8 13.458 1.185 -9.154 1.00 0.00 O ATOM 128 CB GLU A 8 15.562 0.698 -7.465 1.00 0.00 C ATOM 129 CG GLU A 8 16.893 0.978 -6.766 1.00 0.00 C ATOM 130 CD GLU A 8 18.043 0.491 -7.648 1.00 0.00 C ATOM 131 OE1 GLU A 8 18.043 -0.679 -7.996 1.00 0.00 O ATOM 132 OE2 GLU A 8 18.905 1.296 -7.962 1.00 0.00 O ATOM 0 H GLU A 8 13.203 0.939 -5.711 1.00 0.00 H new ATOM 0 HA GLU A 8 15.010 2.792 -7.162 1.00 0.00 H new ATOM 0 HB2 GLU A 8 15.174 -0.272 -7.156 1.00 0.00 H new ATOM 0 HB3 GLU A 8 15.708 0.653 -8.544 1.00 0.00 H new ATOM 0 HG2 GLU A 8 16.996 2.045 -6.571 1.00 0.00 H new ATOM 0 HG3 GLU A 8 16.922 0.474 -5.800 1.00 0.00 H new ATOM 139 N VAL A 9 12.322 2.468 -7.781 1.00 0.00 N ATOM 140 CA VAL A 9 11.157 2.496 -8.712 1.00 0.00 C ATOM 141 C VAL A 9 10.663 3.934 -8.905 1.00 0.00 C ATOM 142 O VAL A 9 10.474 4.382 -10.018 1.00 0.00 O ATOM 143 CB VAL A 9 10.085 1.624 -8.047 1.00 0.00 C ATOM 144 CG1 VAL A 9 9.916 2.021 -6.578 1.00 0.00 C ATOM 145 CG2 VAL A 9 8.752 1.807 -8.775 1.00 0.00 C ATOM 0 H VAL A 9 12.204 2.998 -6.917 1.00 0.00 H new ATOM 0 HA VAL A 9 11.413 2.123 -9.704 1.00 0.00 H new ATOM 0 HB VAL A 9 10.396 0.581 -8.102 1.00 0.00 H new ATOM 0 HG11 VAL A 9 9.152 1.395 -6.117 1.00 0.00 H new ATOM 0 HG12 VAL A 9 10.862 1.885 -6.053 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.614 3.066 -6.516 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.991 1.187 -8.302 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.451 2.853 -8.725 1.00 0.00 H new ATOM 0 HG23 VAL A 9 8.864 1.511 -9.818 1.00 0.00 H new ATOM 155 N GLN A 10 10.474 4.653 -7.827 1.00 0.00 N ATOM 156 CA GLN A 10 10.004 6.078 -7.905 1.00 0.00 C ATOM 157 C GLN A 10 9.150 6.335 -9.156 1.00 0.00 C ATOM 158 O GLN A 10 9.227 7.386 -9.761 1.00 0.00 O ATOM 159 CB GLN A 10 11.283 6.927 -7.931 1.00 0.00 C ATOM 160 CG GLN A 10 11.963 6.860 -9.312 1.00 0.00 C ATOM 161 CD GLN A 10 12.809 5.586 -9.455 1.00 0.00 C ATOM 162 OE1 GLN A 10 13.308 4.998 -8.399 1.00 0.00 O flip ATOM 163 NE2 GLN A 10 13.024 5.119 -10.555 1.00 0.00 N flip ATOM 0 H GLN A 10 10.627 4.310 -6.879 1.00 0.00 H new ATOM 0 HA GLN A 10 9.363 6.326 -7.059 1.00 0.00 H new ATOM 0 HB2 GLN A 10 11.041 7.962 -7.691 1.00 0.00 H new ATOM 0 HB3 GLN A 10 11.973 6.575 -7.164 1.00 0.00 H new ATOM 0 HG2 GLN A 10 11.205 6.886 -10.095 1.00 0.00 H new ATOM 0 HG3 GLN A 10 12.595 7.737 -9.452 1.00 0.00 H new ATOM 0 HE21 GLN A 10 12.639 5.570 -11.385 1.00 0.00 H new ATOM 0 HE22 GLN A 10 13.589 4.275 -10.649 1.00 0.00 H new ATOM 172 N ASN A 11 8.338 5.391 -9.549 1.00 0.00 N ATOM 173 CA ASN A 11 7.495 5.599 -10.760 1.00 0.00 C ATOM 174 C ASN A 11 6.472 4.465 -10.900 1.00 0.00 C ATOM 175 O ASN A 11 6.831 3.306 -10.961 1.00 0.00 O ATOM 176 CB ASN A 11 8.488 5.572 -11.922 1.00 0.00 C ATOM 177 CG ASN A 11 8.044 6.555 -13.003 1.00 0.00 C ATOM 178 OD1 ASN A 11 6.786 6.612 -13.333 1.00 0.00 O flip ATOM 179 ND2 ASN A 11 8.850 7.280 -13.552 1.00 0.00 N flip ATOM 0 H ASN A 11 8.222 4.489 -9.086 1.00 0.00 H new ATOM 0 HA ASN A 11 6.927 6.528 -10.720 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.485 5.833 -11.567 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.551 4.566 -12.336 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.836 7.235 -13.293 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.541 7.933 -14.272 1.00 0.00 H new ATOM 186 N CYS A 12 5.206 4.781 -10.964 1.00 0.00 N ATOM 187 CA CYS A 12 4.187 3.703 -11.114 1.00 0.00 C ATOM 188 C CYS A 12 4.591 2.773 -12.261 1.00 0.00 C ATOM 189 O CYS A 12 5.180 3.195 -13.233 1.00 0.00 O ATOM 190 CB CYS A 12 2.887 4.443 -11.440 1.00 0.00 C ATOM 191 SG CYS A 12 1.684 3.291 -12.152 1.00 0.00 S ATOM 0 H CYS A 12 4.836 5.730 -10.919 1.00 0.00 H new ATOM 0 HA CYS A 12 4.085 3.084 -10.223 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.479 4.895 -10.536 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.086 5.254 -12.141 1.00 0.00 H new ATOM 197 N MET A 13 4.284 1.510 -12.158 1.00 0.00 N ATOM 198 CA MET A 13 4.660 0.571 -13.251 1.00 0.00 C ATOM 199 C MET A 13 3.609 0.601 -14.363 1.00 0.00 C ATOM 200 O MET A 13 3.925 0.497 -15.532 1.00 0.00 O ATOM 201 CB MET A 13 4.717 -0.808 -12.597 1.00 0.00 C ATOM 202 CG MET A 13 6.123 -1.385 -12.775 1.00 0.00 C ATOM 203 SD MET A 13 6.067 -3.185 -12.611 1.00 0.00 S ATOM 204 CE MET A 13 6.003 -3.243 -10.805 1.00 0.00 C ATOM 0 H MET A 13 3.792 1.089 -11.370 1.00 0.00 H new ATOM 0 HA MET A 13 5.612 0.838 -13.711 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.472 -0.733 -11.538 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.978 -1.470 -13.049 1.00 0.00 H new ATOM 0 HG2 MET A 13 6.518 -1.111 -13.753 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.797 -0.963 -12.030 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.247 -4.249 -10.464 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.723 -2.536 -10.393 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.001 -2.979 -10.468 1.00 0.00 H new ATOM 214 N ALA A 14 2.364 0.743 -14.009 1.00 0.00 N ATOM 215 CA ALA A 14 1.294 0.784 -15.049 1.00 0.00 C ATOM 216 C ALA A 14 1.308 2.138 -15.764 1.00 0.00 C ATOM 217 O ALA A 14 1.869 2.279 -16.833 1.00 0.00 O ATOM 218 CB ALA A 14 -0.014 0.596 -14.281 1.00 0.00 C ATOM 0 H ALA A 14 2.038 0.833 -13.046 1.00 0.00 H new ATOM 0 HA ALA A 14 1.429 0.018 -15.813 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.851 0.615 -14.979 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.004 -0.362 -13.761 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.129 1.401 -13.555 1.00 0.00 H new ATOM 224 N CYS A 15 0.700 3.135 -15.181 1.00 0.00 N ATOM 225 CA CYS A 15 0.680 4.479 -15.827 1.00 0.00 C ATOM 226 C CYS A 15 2.105 4.930 -16.141 1.00 0.00 C ATOM 227 O CYS A 15 2.362 5.561 -17.146 1.00 0.00 O ATOM 228 CB CYS A 15 0.045 5.408 -14.793 1.00 0.00 C ATOM 229 SG CYS A 15 -1.733 5.085 -14.702 1.00 0.00 S ATOM 0 H CYS A 15 0.216 3.077 -14.285 1.00 0.00 H new ATOM 0 HA CYS A 15 0.128 4.477 -16.767 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.504 5.251 -13.817 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.223 6.448 -15.065 1.00 0.00 H new ATOM 235 N GLY A 16 3.032 4.611 -15.285 1.00 0.00 N ATOM 236 CA GLY A 16 4.444 5.019 -15.528 1.00 0.00 C ATOM 237 C GLY A 16 4.612 6.507 -15.214 1.00 0.00 C ATOM 238 O GLY A 16 5.384 7.197 -15.850 1.00 0.00 O ATOM 0 H GLY A 16 2.874 4.085 -14.426 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.116 4.428 -14.905 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.716 4.823 -16.565 1.00 0.00 H new ATOM 242 N LYS A 17 3.899 7.009 -14.242 1.00 0.00 N ATOM 243 CA LYS A 17 4.031 8.457 -13.904 1.00 0.00 C ATOM 244 C LYS A 17 5.115 8.669 -12.843 1.00 0.00 C ATOM 245 O LYS A 17 5.085 8.078 -11.781 1.00 0.00 O ATOM 246 CB LYS A 17 2.655 8.878 -13.376 1.00 0.00 C ATOM 247 CG LYS A 17 2.515 8.494 -11.901 1.00 0.00 C ATOM 248 CD LYS A 17 1.045 8.582 -11.489 1.00 0.00 C ATOM 249 CE LYS A 17 0.462 9.918 -11.955 1.00 0.00 C ATOM 250 NZ LYS A 17 -0.442 9.569 -13.087 1.00 0.00 N ATOM 0 H LYS A 17 3.236 6.485 -13.671 1.00 0.00 H new ATOM 0 HA LYS A 17 4.328 9.051 -14.769 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.526 9.954 -13.493 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.870 8.397 -13.961 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.889 7.483 -11.740 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.118 9.159 -11.282 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.484 7.756 -11.926 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.954 8.491 -10.407 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.084 10.412 -11.152 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.248 10.602 -12.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.194 10.283 -13.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.104 9.544 -13.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.868 8.636 -12.916 1.00 0.00 H new ATOM 264 N GLY A 18 6.070 9.513 -13.122 1.00 0.00 N ATOM 265 CA GLY A 18 7.151 9.768 -12.132 1.00 0.00 C ATOM 266 C GLY A 18 6.544 10.380 -10.870 1.00 0.00 C ATOM 267 O GLY A 18 6.309 11.569 -10.793 1.00 0.00 O ATOM 0 H GLY A 18 6.147 10.037 -13.994 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.664 8.838 -11.889 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.896 10.442 -12.555 1.00 0.00 H new ATOM 271 N PHE A 19 6.284 9.569 -9.881 1.00 0.00 N ATOM 272 CA PHE A 19 5.686 10.088 -8.617 1.00 0.00 C ATOM 273 C PHE A 19 6.304 11.437 -8.240 1.00 0.00 C ATOM 274 O PHE A 19 7.467 11.689 -8.482 1.00 0.00 O ATOM 275 CB PHE A 19 6.021 9.029 -7.567 1.00 0.00 C ATOM 276 CG PHE A 19 5.305 7.748 -7.911 1.00 0.00 C ATOM 277 CD1 PHE A 19 3.940 7.773 -8.216 1.00 0.00 C ATOM 278 CD2 PHE A 19 6.004 6.535 -7.929 1.00 0.00 C ATOM 279 CE1 PHE A 19 3.273 6.586 -8.539 1.00 0.00 C ATOM 280 CE2 PHE A 19 5.338 5.348 -8.252 1.00 0.00 C ATOM 281 CZ PHE A 19 3.972 5.373 -8.558 1.00 0.00 C ATOM 0 H PHE A 19 6.461 8.565 -9.894 1.00 0.00 H new ATOM 0 HA PHE A 19 4.613 10.255 -8.707 1.00 0.00 H new ATOM 0 HB2 PHE A 19 7.097 8.861 -7.533 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.721 9.373 -6.577 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.401 8.709 -8.202 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.058 6.516 -7.693 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.219 6.606 -8.774 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.877 4.412 -8.265 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.458 4.457 -8.809 1.00 0.00 H new ATOM 291 N SER A 20 5.529 12.303 -7.648 1.00 0.00 N ATOM 292 CA SER A 20 6.059 13.638 -7.250 1.00 0.00 C ATOM 293 C SER A 20 5.447 14.058 -5.912 1.00 0.00 C ATOM 294 O SER A 20 5.186 13.237 -5.055 1.00 0.00 O ATOM 295 CB SER A 20 5.618 14.588 -8.363 1.00 0.00 C ATOM 296 OG SER A 20 5.836 13.971 -9.624 1.00 0.00 O ATOM 0 H SER A 20 4.547 12.143 -7.422 1.00 0.00 H new ATOM 0 HA SER A 20 7.142 13.638 -7.125 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.564 14.839 -8.246 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.176 15.522 -8.301 1.00 0.00 H new ATOM 0 HG SER A 20 5.552 14.578 -10.339 1.00 0.00 H new ATOM 302 N VAL A 21 5.206 15.326 -5.726 1.00 0.00 N ATOM 303 CA VAL A 21 4.600 15.784 -4.444 1.00 0.00 C ATOM 304 C VAL A 21 3.075 15.662 -4.518 1.00 0.00 C ATOM 305 O VAL A 21 2.401 15.558 -3.512 1.00 0.00 O ATOM 306 CB VAL A 21 5.021 17.249 -4.308 1.00 0.00 C ATOM 307 CG1 VAL A 21 4.492 18.048 -5.500 1.00 0.00 C ATOM 308 CG2 VAL A 21 4.447 17.829 -3.013 1.00 0.00 C ATOM 0 H VAL A 21 5.402 16.063 -6.404 1.00 0.00 H new ATOM 0 HA VAL A 21 4.927 15.190 -3.590 1.00 0.00 H new ATOM 0 HB VAL A 21 6.109 17.310 -4.284 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.793 19.091 -5.401 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.901 17.638 -6.423 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.404 17.985 -5.526 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.747 18.872 -2.917 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.359 17.765 -3.037 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.825 17.263 -2.162 1.00 0.00 H new ATOM 318 N THR A 22 2.529 15.680 -5.704 1.00 0.00 N ATOM 319 CA THR A 22 1.048 15.570 -5.852 1.00 0.00 C ATOM 320 C THR A 22 0.617 14.105 -6.001 1.00 0.00 C ATOM 321 O THR A 22 -0.426 13.706 -5.524 1.00 0.00 O ATOM 322 CB THR A 22 0.725 16.362 -7.119 1.00 0.00 C ATOM 323 OG1 THR A 22 1.786 16.213 -8.052 1.00 0.00 O ATOM 324 CG2 THR A 22 0.555 17.840 -6.766 1.00 0.00 C ATOM 0 H THR A 22 3.046 15.766 -6.579 1.00 0.00 H new ATOM 0 HA THR A 22 0.520 15.953 -4.979 1.00 0.00 H new ATOM 0 HB THR A 22 -0.199 15.987 -7.559 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.580 16.719 -8.866 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.325 18.406 -7.669 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.259 17.952 -6.050 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.478 18.218 -6.327 1.00 0.00 H new ATOM 332 N VAL A 23 1.406 13.301 -6.660 1.00 0.00 N ATOM 333 CA VAL A 23 1.031 11.867 -6.834 1.00 0.00 C ATOM 334 C VAL A 23 1.770 10.997 -5.814 1.00 0.00 C ATOM 335 O VAL A 23 2.838 11.341 -5.347 1.00 0.00 O ATOM 336 CB VAL A 23 1.462 11.507 -8.256 1.00 0.00 C ATOM 337 CG1 VAL A 23 0.958 10.104 -8.603 1.00 0.00 C ATOM 338 CG2 VAL A 23 0.869 12.516 -9.241 1.00 0.00 C ATOM 0 H VAL A 23 2.292 13.573 -7.085 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.035 11.702 -6.679 1.00 0.00 H new ATOM 0 HB VAL A 23 2.550 11.530 -8.321 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.265 9.847 -9.617 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.379 9.383 -7.903 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.130 10.081 -8.537 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.177 12.259 -10.255 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.219 12.493 -9.175 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.226 13.516 -8.996 1.00 0.00 H new ATOM 348 N ARG A 24 1.210 9.870 -5.463 1.00 0.00 N ATOM 349 CA ARG A 24 1.882 8.981 -4.472 1.00 0.00 C ATOM 350 C ARG A 24 2.449 7.743 -5.171 1.00 0.00 C ATOM 351 O ARG A 24 2.208 7.512 -6.340 1.00 0.00 O ATOM 352 CB ARG A 24 0.785 8.588 -3.484 1.00 0.00 C ATOM 353 CG ARG A 24 0.418 9.801 -2.628 1.00 0.00 C ATOM 354 CD ARG A 24 0.230 9.363 -1.173 1.00 0.00 C ATOM 355 NE ARG A 24 1.534 9.643 -0.512 1.00 0.00 N ATOM 356 CZ ARG A 24 1.948 10.873 -0.383 1.00 0.00 C ATOM 357 NH1 ARG A 24 1.149 11.784 0.099 1.00 0.00 N ATOM 358 NH2 ARG A 24 3.163 11.193 -0.737 1.00 0.00 N ATOM 0 H ARG A 24 0.318 9.527 -5.819 1.00 0.00 H new ATOM 0 HA ARG A 24 2.718 9.473 -3.975 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.093 8.229 -4.021 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.127 7.771 -2.849 1.00 0.00 H new ATOM 0 HG2 ARG A 24 1.202 10.556 -2.693 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.498 10.259 -3.002 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.580 9.915 -0.697 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.025 8.305 -1.110 1.00 0.00 H new ATOM 0 HE ARG A 24 2.103 8.873 -0.160 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.199 11.535 0.376 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.474 12.746 0.200 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.788 10.481 -1.114 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.487 12.155 -0.636 1.00 0.00 H new ATOM 372 N ARG A 25 3.205 6.949 -4.466 1.00 0.00 N ATOM 373 CA ARG A 25 3.796 5.732 -5.089 1.00 0.00 C ATOM 374 C ARG A 25 3.332 4.475 -4.347 1.00 0.00 C ATOM 375 O ARG A 25 4.066 3.893 -3.577 1.00 0.00 O ATOM 376 CB ARG A 25 5.308 5.925 -4.946 1.00 0.00 C ATOM 377 CG ARG A 25 6.043 4.628 -5.291 1.00 0.00 C ATOM 378 CD ARG A 25 7.195 4.425 -4.305 1.00 0.00 C ATOM 379 NE ARG A 25 6.554 4.439 -2.960 1.00 0.00 N ATOM 380 CZ ARG A 25 7.092 5.123 -1.984 1.00 0.00 C ATOM 381 NH1 ARG A 25 7.285 6.408 -2.114 1.00 0.00 N ATOM 382 NH2 ARG A 25 7.437 4.519 -0.879 1.00 0.00 N ATOM 0 H ARG A 25 3.440 7.090 -3.483 1.00 0.00 H new ATOM 0 HA ARG A 25 3.495 5.604 -6.129 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.643 6.727 -5.604 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.548 6.227 -3.927 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.356 3.783 -5.245 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.425 4.673 -6.311 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.710 3.482 -4.488 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.938 5.217 -4.397 1.00 0.00 H new ATOM 0 HE ARG A 25 5.694 3.914 -2.800 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.016 6.879 -2.978 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.705 6.940 -1.352 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.287 3.515 -0.778 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.857 5.051 -0.117 1.00 0.00 H new ATOM 396 N HIS A 26 2.119 4.053 -4.578 1.00 0.00 N ATOM 397 CA HIS A 26 1.608 2.832 -3.888 1.00 0.00 C ATOM 398 C HIS A 26 2.169 1.574 -4.554 1.00 0.00 C ATOM 399 O HIS A 26 3.010 1.647 -5.428 1.00 0.00 O ATOM 400 CB HIS A 26 0.089 2.886 -4.056 1.00 0.00 C ATOM 401 CG HIS A 26 -0.404 4.265 -3.725 1.00 0.00 C ATOM 402 ND1 HIS A 26 -0.415 4.753 -2.429 1.00 0.00 N ATOM 403 CD2 HIS A 26 -0.909 5.271 -4.510 1.00 0.00 C ATOM 404 CE1 HIS A 26 -0.912 6.002 -2.471 1.00 0.00 C ATOM 405 NE2 HIS A 26 -1.229 6.369 -3.716 1.00 0.00 N ATOM 0 H HIS A 26 1.459 4.500 -5.214 1.00 0.00 H new ATOM 0 HA HIS A 26 1.904 2.800 -2.839 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.184 2.627 -5.079 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -0.386 2.153 -3.404 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -0.103 4.256 -1.595 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.039 5.219 -5.581 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.039 6.632 -1.603 1.00 0.00 H new ATOM 413 N HIS A 27 1.695 0.420 -4.169 1.00 0.00 N ATOM 414 CA HIS A 27 2.189 -0.830 -4.806 1.00 0.00 C ATOM 415 C HIS A 27 1.258 -2.000 -4.494 1.00 0.00 C ATOM 416 O HIS A 27 0.733 -2.115 -3.405 1.00 0.00 O ATOM 417 CB HIS A 27 3.603 -1.081 -4.266 1.00 0.00 C ATOM 418 CG HIS A 27 3.636 -1.126 -2.758 1.00 0.00 C ATOM 419 ND1 HIS A 27 2.657 -1.740 -1.986 1.00 0.00 N ATOM 420 CD2 HIS A 27 4.571 -0.661 -1.871 1.00 0.00 C ATOM 421 CE1 HIS A 27 3.031 -1.629 -0.698 1.00 0.00 C ATOM 422 NE2 HIS A 27 4.190 -0.981 -0.572 1.00 0.00 N ATOM 0 H HIS A 27 0.990 0.291 -3.444 1.00 0.00 H new ATOM 0 HA HIS A 27 2.211 -0.732 -5.891 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.981 -2.023 -4.665 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.270 -0.295 -4.619 1.00 0.00 H new ATOM 0 HD1 HIS A 27 1.811 -2.192 -2.332 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.470 -0.126 -2.140 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.461 -2.018 0.133 1.00 0.00 H new ATOM 430 N CYS A 28 1.044 -2.867 -5.445 1.00 0.00 N ATOM 431 CA CYS A 28 0.142 -4.028 -5.203 1.00 0.00 C ATOM 432 C CYS A 28 0.799 -5.022 -4.240 1.00 0.00 C ATOM 433 O CYS A 28 1.974 -5.312 -4.340 1.00 0.00 O ATOM 434 CB CYS A 28 -0.058 -4.664 -6.578 1.00 0.00 C ATOM 435 SG CYS A 28 -1.201 -6.060 -6.435 1.00 0.00 S ATOM 0 H CYS A 28 1.454 -2.822 -6.378 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.803 -3.729 -4.749 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.452 -3.927 -7.278 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.898 -5.002 -6.977 1.00 0.00 H new ATOM 441 N ARG A 29 0.048 -5.543 -3.307 1.00 0.00 N ATOM 442 CA ARG A 29 0.629 -6.518 -2.339 1.00 0.00 C ATOM 443 C ARG A 29 0.527 -7.941 -2.894 1.00 0.00 C ATOM 444 O ARG A 29 1.143 -8.859 -2.390 1.00 0.00 O ATOM 445 CB ARG A 29 -0.220 -6.374 -1.075 1.00 0.00 C ATOM 446 CG ARG A 29 -0.297 -4.897 -0.681 1.00 0.00 C ATOM 447 CD ARG A 29 -0.527 -4.782 0.828 1.00 0.00 C ATOM 448 NE ARG A 29 -1.200 -3.466 1.012 1.00 0.00 N ATOM 449 CZ ARG A 29 -1.733 -3.161 2.164 1.00 0.00 C ATOM 450 NH1 ARG A 29 -1.421 -3.845 3.230 1.00 0.00 N ATOM 451 NH2 ARG A 29 -2.579 -2.169 2.248 1.00 0.00 N ATOM 0 H ARG A 29 -0.942 -5.336 -3.173 1.00 0.00 H new ATOM 0 HA ARG A 29 1.685 -6.328 -2.146 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.221 -6.768 -1.249 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.215 -6.956 -0.263 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.625 -4.387 -0.959 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.107 -4.407 -1.221 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.148 -5.599 1.197 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.414 -4.825 1.376 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.244 -2.803 0.238 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.760 -4.619 3.164 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.838 -3.606 4.130 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.822 -1.634 1.414 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.996 -1.929 3.147 1.00 0.00 H new ATOM 465 N GLN A 30 -0.246 -8.131 -3.929 1.00 0.00 N ATOM 466 CA GLN A 30 -0.387 -9.496 -4.513 1.00 0.00 C ATOM 467 C GLN A 30 0.844 -9.837 -5.357 1.00 0.00 C ATOM 468 O GLN A 30 1.672 -10.639 -4.971 1.00 0.00 O ATOM 469 CB GLN A 30 -1.637 -9.427 -5.391 1.00 0.00 C ATOM 470 CG GLN A 30 -2.774 -10.206 -4.726 1.00 0.00 C ATOM 471 CD GLN A 30 -3.363 -11.209 -5.721 1.00 0.00 C ATOM 472 OE1 GLN A 30 -4.055 -10.772 -6.739 1.00 0.00 O flip ATOM 473 NE2 GLN A 30 -3.189 -12.401 -5.572 1.00 0.00 N flip ATOM 0 H GLN A 30 -0.785 -7.401 -4.395 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.472 -10.266 -3.747 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.932 -8.388 -5.540 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.425 -9.843 -6.376 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.403 -10.729 -3.845 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.549 -9.519 -4.386 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.649 -12.742 -4.777 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.583 -13.062 -6.242 1.00 0.00 H new ATOM 482 N CYS A 31 0.969 -9.233 -6.506 1.00 0.00 N ATOM 483 CA CYS A 31 2.144 -9.519 -7.378 1.00 0.00 C ATOM 484 C CYS A 31 3.370 -8.741 -6.890 1.00 0.00 C ATOM 485 O CYS A 31 4.495 -9.160 -7.072 1.00 0.00 O ATOM 486 CB CYS A 31 1.722 -9.042 -8.768 1.00 0.00 C ATOM 487 SG CYS A 31 1.629 -7.232 -8.784 1.00 0.00 S ATOM 0 H CYS A 31 0.307 -8.553 -6.880 1.00 0.00 H new ATOM 0 HA CYS A 31 2.419 -10.574 -7.372 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.437 -9.387 -9.515 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.754 -9.469 -9.032 1.00 0.00 H new ATOM 493 N GLY A 32 3.158 -7.610 -6.273 1.00 0.00 N ATOM 494 CA GLY A 32 4.309 -6.802 -5.775 1.00 0.00 C ATOM 495 C GLY A 32 4.711 -5.785 -6.845 1.00 0.00 C ATOM 496 O GLY A 32 5.853 -5.713 -7.251 1.00 0.00 O ATOM 0 H GLY A 32 2.237 -7.210 -6.092 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.036 -6.289 -4.853 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.151 -7.453 -5.540 1.00 0.00 H new ATOM 500 N ASN A 33 3.777 -4.999 -7.309 1.00 0.00 N ATOM 501 CA ASN A 33 4.105 -3.993 -8.360 1.00 0.00 C ATOM 502 C ASN A 33 3.834 -2.575 -7.847 1.00 0.00 C ATOM 503 O ASN A 33 3.173 -2.383 -6.848 1.00 0.00 O ATOM 504 CB ASN A 33 3.174 -4.333 -9.524 1.00 0.00 C ATOM 505 CG ASN A 33 3.811 -5.430 -10.378 1.00 0.00 C ATOM 506 OD1 ASN A 33 4.093 -5.185 -11.628 1.00 0.00 O flip ATOM 507 ND2 ASN A 33 4.056 -6.520 -9.903 1.00 0.00 N flip ATOM 0 H ASN A 33 2.803 -5.010 -7.006 1.00 0.00 H new ATOM 0 HA ASN A 33 5.155 -4.023 -8.650 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.207 -4.666 -9.146 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.991 -3.445 -10.129 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.836 -6.712 -8.926 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.482 -7.244 -10.481 1.00 0.00 H new ATOM 514 N ILE A 34 4.341 -1.580 -8.526 1.00 0.00 N ATOM 515 CA ILE A 34 4.108 -0.179 -8.074 1.00 0.00 C ATOM 516 C ILE A 34 2.983 0.452 -8.898 1.00 0.00 C ATOM 517 O ILE A 34 2.878 0.234 -10.088 1.00 0.00 O ATOM 518 CB ILE A 34 5.428 0.540 -8.341 1.00 0.00 C ATOM 519 CG1 ILE A 34 6.556 -0.170 -7.571 1.00 0.00 C ATOM 520 CG2 ILE A 34 5.309 2.003 -7.902 1.00 0.00 C ATOM 521 CD1 ILE A 34 6.662 0.378 -6.144 1.00 0.00 C ATOM 0 H ILE A 34 4.904 -1.677 -9.371 1.00 0.00 H new ATOM 0 HA ILE A 34 3.813 -0.120 -7.026 1.00 0.00 H new ATOM 0 HB ILE A 34 5.660 0.515 -9.406 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.364 -1.243 -7.541 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.503 -0.030 -8.092 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.251 2.518 -8.092 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.511 2.488 -8.464 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.081 2.046 -6.837 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.465 -0.136 -5.615 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.877 1.446 -6.179 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.720 0.214 -5.621 1.00 0.00 H new ATOM 533 N PHE A 35 2.138 1.230 -8.279 1.00 0.00 N ATOM 534 CA PHE A 35 1.023 1.863 -9.038 1.00 0.00 C ATOM 535 C PHE A 35 0.687 3.237 -8.453 1.00 0.00 C ATOM 536 O PHE A 35 0.788 3.456 -7.262 1.00 0.00 O ATOM 537 CB PHE A 35 -0.155 0.907 -8.870 1.00 0.00 C ATOM 538 CG PHE A 35 0.152 -0.401 -9.563 1.00 0.00 C ATOM 539 CD1 PHE A 35 0.454 -0.417 -10.930 1.00 0.00 C ATOM 540 CD2 PHE A 35 0.131 -1.597 -8.836 1.00 0.00 C ATOM 541 CE1 PHE A 35 0.738 -1.630 -11.571 1.00 0.00 C ATOM 542 CE2 PHE A 35 0.415 -2.811 -9.476 1.00 0.00 C ATOM 543 CZ PHE A 35 0.716 -2.826 -10.844 1.00 0.00 C ATOM 0 H PHE A 35 2.171 1.454 -7.284 1.00 0.00 H new ATOM 0 HA PHE A 35 1.277 2.024 -10.086 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.347 0.733 -7.811 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -1.058 1.349 -9.290 1.00 0.00 H new ATOM 0 HD1 PHE A 35 0.468 0.506 -11.491 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.104 -1.584 -7.782 1.00 0.00 H new ATOM 0 HE1 PHE A 35 0.974 -1.642 -12.625 1.00 0.00 H new ATOM 0 HE2 PHE A 35 0.402 -3.734 -8.915 1.00 0.00 H new ATOM 0 HZ PHE A 35 0.931 -3.762 -11.339 1.00 0.00 H new ATOM 553 N CYS A 36 0.283 4.163 -9.280 1.00 0.00 N ATOM 554 CA CYS A 36 -0.061 5.518 -8.758 1.00 0.00 C ATOM 555 C CYS A 36 -1.441 5.483 -8.084 1.00 0.00 C ATOM 556 O CYS A 36 -2.168 4.515 -8.186 1.00 0.00 O ATOM 557 CB CYS A 36 -0.066 6.446 -9.977 1.00 0.00 C ATOM 558 SG CYS A 36 -1.156 5.781 -11.261 1.00 0.00 S ATOM 0 H CYS A 36 0.177 4.042 -10.287 1.00 0.00 H new ATOM 0 HA CYS A 36 0.651 5.863 -8.008 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.401 7.441 -9.685 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.946 6.552 -10.367 1.00 0.00 H new ATOM 564 N ALA A 37 -1.799 6.528 -7.387 1.00 0.00 N ATOM 565 CA ALA A 37 -3.123 6.555 -6.692 1.00 0.00 C ATOM 566 C ALA A 37 -4.262 6.173 -7.646 1.00 0.00 C ATOM 567 O ALA A 37 -5.343 5.823 -7.217 1.00 0.00 O ATOM 568 CB ALA A 37 -3.288 7.999 -6.217 1.00 0.00 C ATOM 0 H ALA A 37 -1.232 7.367 -7.268 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.160 5.839 -5.871 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.239 8.104 -5.695 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.472 8.255 -5.541 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.270 8.669 -7.077 1.00 0.00 H new ATOM 574 N GLU A 38 -4.038 6.238 -8.929 1.00 0.00 N ATOM 575 CA GLU A 38 -5.120 5.876 -9.890 1.00 0.00 C ATOM 576 C GLU A 38 -5.052 4.384 -10.217 1.00 0.00 C ATOM 577 O GLU A 38 -6.054 3.699 -10.255 1.00 0.00 O ATOM 578 CB GLU A 38 -4.837 6.711 -11.138 1.00 0.00 C ATOM 579 CG GLU A 38 -5.667 7.996 -11.091 1.00 0.00 C ATOM 580 CD GLU A 38 -5.478 8.673 -9.733 1.00 0.00 C ATOM 581 OE1 GLU A 38 -4.382 9.139 -9.474 1.00 0.00 O ATOM 582 OE2 GLU A 38 -6.434 8.714 -8.977 1.00 0.00 O ATOM 0 H GLU A 38 -3.156 6.525 -9.354 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.114 6.070 -9.488 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.776 6.953 -11.194 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.081 6.140 -12.034 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.360 8.670 -11.891 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.721 7.768 -11.252 1.00 0.00 H new ATOM 589 N CYS A 39 -3.874 3.875 -10.447 1.00 0.00 N ATOM 590 CA CYS A 39 -3.740 2.428 -10.764 1.00 0.00 C ATOM 591 C CYS A 39 -3.981 1.598 -9.501 1.00 0.00 C ATOM 592 O CYS A 39 -4.512 0.506 -9.553 1.00 0.00 O ATOM 593 CB CYS A 39 -2.304 2.262 -11.257 1.00 0.00 C ATOM 594 SG CYS A 39 -2.287 2.284 -13.066 1.00 0.00 S ATOM 0 H CYS A 39 -2.999 4.399 -10.429 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.461 2.093 -11.509 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.678 3.064 -10.866 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.887 1.324 -10.889 1.00 0.00 H new ATOM 600 N SER A 40 -3.598 2.116 -8.366 1.00 0.00 N ATOM 601 CA SER A 40 -3.805 1.370 -7.092 1.00 0.00 C ATOM 602 C SER A 40 -5.163 1.729 -6.479 1.00 0.00 C ATOM 603 O SER A 40 -5.378 1.575 -5.293 1.00 0.00 O ATOM 604 CB SER A 40 -2.669 1.835 -6.183 1.00 0.00 C ATOM 605 OG SER A 40 -2.556 3.251 -6.260 1.00 0.00 O ATOM 0 H SER A 40 -3.149 3.026 -8.266 1.00 0.00 H new ATOM 0 HA SER A 40 -3.801 0.290 -7.238 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.862 1.529 -5.155 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.732 1.367 -6.484 1.00 0.00 H new ATOM 0 HG SER A 40 -1.943 3.491 -6.986 1.00 0.00 H new ATOM 611 N ALA A 41 -6.079 2.214 -7.275 1.00 0.00 N ATOM 612 CA ALA A 41 -7.418 2.591 -6.728 1.00 0.00 C ATOM 613 C ALA A 41 -8.289 1.349 -6.511 1.00 0.00 C ATOM 614 O ALA A 41 -9.428 1.446 -6.100 1.00 0.00 O ATOM 615 CB ALA A 41 -8.039 3.496 -7.791 1.00 0.00 C ATOM 0 H ALA A 41 -5.960 2.365 -8.277 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.335 3.086 -5.760 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.028 3.817 -7.463 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.405 4.370 -7.940 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -8.128 2.948 -8.729 1.00 0.00 H new ATOM 621 N LYS A 42 -7.772 0.182 -6.783 1.00 0.00 N ATOM 622 CA LYS A 42 -8.588 -1.051 -6.588 1.00 0.00 C ATOM 623 C LYS A 42 -8.102 -1.828 -5.360 1.00 0.00 C ATOM 624 O LYS A 42 -6.933 -1.816 -5.029 1.00 0.00 O ATOM 625 CB LYS A 42 -8.378 -1.870 -7.861 1.00 0.00 C ATOM 626 CG LYS A 42 -9.566 -1.662 -8.801 1.00 0.00 C ATOM 627 CD LYS A 42 -10.586 -2.782 -8.588 1.00 0.00 C ATOM 628 CE LYS A 42 -11.974 -2.292 -9.008 1.00 0.00 C ATOM 629 NZ LYS A 42 -11.959 -2.332 -10.497 1.00 0.00 N ATOM 0 H LYS A 42 -6.825 0.029 -7.130 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.640 -0.824 -6.417 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.454 -1.567 -8.353 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.276 -2.927 -7.614 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -10.028 -0.693 -8.611 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -9.227 -1.656 -9.837 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.306 -3.659 -9.171 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -10.597 -3.085 -7.541 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -12.758 -2.932 -8.603 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -12.165 -1.283 -8.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.463 -1.503 -10.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -10.975 -2.321 -10.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -12.428 -3.200 -10.826 1.00 0.00 H new ATOM 643 N ASN A 43 -8.992 -2.502 -4.681 1.00 0.00 N ATOM 644 CA ASN A 43 -8.584 -3.278 -3.474 1.00 0.00 C ATOM 645 C ASN A 43 -9.537 -4.462 -3.262 1.00 0.00 C ATOM 646 O ASN A 43 -10.719 -4.289 -3.045 1.00 0.00 O ATOM 647 CB ASN A 43 -8.674 -2.275 -2.314 1.00 0.00 C ATOM 648 CG ASN A 43 -9.029 -2.993 -1.007 1.00 0.00 C ATOM 649 OD1 ASN A 43 -10.178 -3.304 -0.763 1.00 0.00 O ATOM 650 ND2 ASN A 43 -8.084 -3.269 -0.153 1.00 0.00 N ATOM 0 H ASN A 43 -9.985 -2.549 -4.911 1.00 0.00 H new ATOM 0 HA ASN A 43 -7.583 -3.700 -3.562 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -7.723 -1.754 -2.202 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -9.428 -1.520 -2.537 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -8.309 -3.746 0.720 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -7.119 -3.008 -0.358 1.00 0.00 H new ATOM 657 N ALA A 44 -9.026 -5.660 -3.317 1.00 0.00 N ATOM 658 CA ALA A 44 -9.896 -6.853 -3.110 1.00 0.00 C ATOM 659 C ALA A 44 -9.217 -7.831 -2.150 1.00 0.00 C ATOM 660 O ALA A 44 -8.009 -7.921 -2.101 1.00 0.00 O ATOM 661 CB ALA A 44 -10.054 -7.479 -4.496 1.00 0.00 C ATOM 0 H ALA A 44 -8.043 -5.866 -3.496 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.861 -6.593 -2.674 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.684 -8.366 -4.425 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -10.517 -6.758 -5.170 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -9.074 -7.760 -4.882 1.00 0.00 H new ATOM 667 N LEU A 45 -9.978 -8.559 -1.383 1.00 0.00 N ATOM 668 CA LEU A 45 -9.362 -9.522 -0.424 1.00 0.00 C ATOM 669 C LEU A 45 -8.861 -10.768 -1.155 1.00 0.00 C ATOM 670 O LEU A 45 -8.993 -10.893 -2.355 1.00 0.00 O ATOM 671 CB LEU A 45 -10.481 -9.886 0.551 1.00 0.00 C ATOM 672 CG LEU A 45 -11.723 -10.308 -0.235 1.00 0.00 C ATOM 673 CD1 LEU A 45 -12.126 -11.726 0.173 1.00 0.00 C ATOM 674 CD2 LEU A 45 -12.871 -9.345 0.069 1.00 0.00 C ATOM 0 H LEU A 45 -10.998 -8.531 -1.377 1.00 0.00 H new ATOM 0 HA LEU A 45 -8.500 -9.092 0.085 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -10.159 -10.696 1.205 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -10.713 -9.034 1.189 1.00 0.00 H new ATOM 0 HG LEU A 45 -11.503 -10.285 -1.302 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -13.011 -12.028 -0.387 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -11.308 -12.413 -0.043 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -12.346 -11.749 1.240 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -13.756 -9.646 -0.491 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -13.092 -9.368 1.136 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -12.584 -8.334 -0.221 1.00 0.00 H new ATOM 686 N THR A 46 -8.288 -11.690 -0.433 1.00 0.00 N ATOM 687 CA THR A 46 -7.773 -12.932 -1.077 1.00 0.00 C ATOM 688 C THR A 46 -8.395 -14.163 -0.411 1.00 0.00 C ATOM 689 O THR A 46 -8.719 -14.138 0.760 1.00 0.00 O ATOM 690 CB THR A 46 -6.262 -12.900 -0.842 1.00 0.00 C ATOM 691 OG1 THR A 46 -5.995 -13.086 0.540 1.00 0.00 O ATOM 692 CG2 THR A 46 -5.700 -11.550 -1.294 1.00 0.00 C ATOM 0 H THR A 46 -8.154 -11.638 0.577 1.00 0.00 H new ATOM 0 HA THR A 46 -8.019 -12.984 -2.138 1.00 0.00 H new ATOM 0 HB THR A 46 -5.789 -13.698 -1.415 1.00 0.00 H new ATOM 0 HG1 THR A 46 -5.027 -13.067 0.692 1.00 0.00 H new ATOM 0 HG21 THR A 46 -4.623 -11.529 -1.126 1.00 0.00 H new ATOM 0 HG22 THR A 46 -5.904 -11.408 -2.355 1.00 0.00 H new ATOM 0 HG23 THR A 46 -6.172 -10.750 -0.723 1.00 0.00 H new ATOM 700 N PRO A 47 -8.540 -15.202 -1.188 1.00 0.00 N ATOM 701 CA PRO A 47 -9.132 -16.462 -0.675 1.00 0.00 C ATOM 702 C PRO A 47 -8.154 -17.164 0.272 1.00 0.00 C ATOM 703 O PRO A 47 -8.502 -18.113 0.946 1.00 0.00 O ATOM 704 CB PRO A 47 -9.361 -17.289 -1.938 1.00 0.00 C ATOM 705 CG PRO A 47 -8.382 -16.755 -2.933 1.00 0.00 C ATOM 706 CD PRO A 47 -8.168 -15.301 -2.604 1.00 0.00 C ATOM 0 HA PRO A 47 -10.047 -16.307 -0.103 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -9.194 -18.350 -1.751 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -10.385 -17.186 -2.297 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -7.442 -17.304 -2.882 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.763 -16.869 -3.948 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -7.132 -15.003 -2.767 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -8.788 -14.655 -3.226 1.00 0.00 H new ATOM 714 N SER A 48 -6.935 -16.702 0.329 1.00 0.00 N ATOM 715 CA SER A 48 -5.934 -17.337 1.234 1.00 0.00 C ATOM 716 C SER A 48 -6.158 -16.870 2.674 1.00 0.00 C ATOM 717 O SER A 48 -6.052 -17.638 3.610 1.00 0.00 O ATOM 718 CB SER A 48 -4.577 -16.856 0.722 1.00 0.00 C ATOM 719 OG SER A 48 -3.549 -17.657 1.289 1.00 0.00 O ATOM 0 H SER A 48 -6.588 -15.911 -0.213 1.00 0.00 H new ATOM 0 HA SER A 48 -6.007 -18.425 1.235 1.00 0.00 H new ATOM 0 HB2 SER A 48 -4.543 -16.918 -0.366 1.00 0.00 H new ATOM 0 HB3 SER A 48 -4.426 -15.809 0.987 1.00 0.00 H new ATOM 0 HG SER A 48 -2.678 -17.351 0.961 1.00 0.00 H new ATOM 725 N SER A 49 -6.465 -15.615 2.858 1.00 0.00 N ATOM 726 CA SER A 49 -6.695 -15.096 4.237 1.00 0.00 C ATOM 727 C SER A 49 -8.179 -14.761 4.434 1.00 0.00 C ATOM 728 O SER A 49 -9.048 -15.519 4.050 1.00 0.00 O ATOM 729 CB SER A 49 -5.835 -13.837 4.328 1.00 0.00 C ATOM 730 OG SER A 49 -6.569 -12.730 3.828 1.00 0.00 O ATOM 0 H SER A 49 -6.567 -14.926 2.113 1.00 0.00 H new ATOM 0 HA SER A 49 -6.434 -15.822 5.007 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.542 -13.657 5.362 1.00 0.00 H new ATOM 0 HB3 SER A 49 -4.917 -13.968 3.755 1.00 0.00 H new ATOM 0 HG SER A 49 -6.492 -12.701 2.851 1.00 0.00 H new ATOM 736 N LYS A 50 -8.479 -13.637 5.030 1.00 0.00 N ATOM 737 CA LYS A 50 -9.910 -13.270 5.246 1.00 0.00 C ATOM 738 C LYS A 50 -10.070 -11.746 5.329 1.00 0.00 C ATOM 739 O LYS A 50 -10.698 -11.230 6.231 1.00 0.00 O ATOM 740 CB LYS A 50 -10.287 -13.919 6.578 1.00 0.00 C ATOM 741 CG LYS A 50 -10.640 -15.390 6.343 1.00 0.00 C ATOM 742 CD LYS A 50 -11.317 -15.966 7.591 1.00 0.00 C ATOM 743 CE LYS A 50 -10.530 -15.563 8.841 1.00 0.00 C ATOM 744 NZ LYS A 50 -10.794 -16.649 9.825 1.00 0.00 N ATOM 0 H LYS A 50 -7.799 -12.960 5.375 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.546 -13.608 4.428 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -9.458 -13.840 7.281 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.134 -13.397 7.023 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.303 -15.482 5.483 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -9.739 -15.958 6.112 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -12.341 -15.600 7.662 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -11.370 -17.052 7.518 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -9.465 -15.475 8.626 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -10.860 -14.596 9.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -10.288 -16.446 10.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -11.815 -16.705 10.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -10.463 -17.556 9.438 1.00 0.00 H new ATOM 758 N LYS A 51 -9.510 -11.023 4.396 1.00 0.00 N ATOM 759 CA LYS A 51 -9.640 -9.537 4.434 1.00 0.00 C ATOM 760 C LYS A 51 -9.249 -8.926 3.083 1.00 0.00 C ATOM 761 O LYS A 51 -8.588 -9.556 2.281 1.00 0.00 O ATOM 762 CB LYS A 51 -8.671 -9.090 5.527 1.00 0.00 C ATOM 763 CG LYS A 51 -7.239 -9.430 5.113 1.00 0.00 C ATOM 764 CD LYS A 51 -6.368 -9.600 6.362 1.00 0.00 C ATOM 765 CE LYS A 51 -6.748 -10.898 7.083 1.00 0.00 C ATOM 766 NZ LYS A 51 -6.990 -10.502 8.500 1.00 0.00 N ATOM 0 H LYS A 51 -8.971 -11.394 3.613 1.00 0.00 H new ATOM 0 HA LYS A 51 -10.663 -9.218 4.634 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.767 -8.017 5.695 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.915 -9.583 6.468 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.228 -10.346 4.523 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -6.835 -8.639 4.481 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -5.315 -9.623 6.082 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -6.502 -8.749 7.030 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -7.638 -11.347 6.642 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -5.949 -11.636 7.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -7.255 -11.341 9.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -6.124 -10.084 8.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -7.760 -9.804 8.539 1.00 0.00 H new ATOM 780 N PRO A 52 -9.677 -7.706 2.885 1.00 0.00 N ATOM 781 CA PRO A 52 -9.379 -6.976 1.625 1.00 0.00 C ATOM 782 C PRO A 52 -7.900 -6.583 1.561 1.00 0.00 C ATOM 783 O PRO A 52 -7.302 -6.218 2.553 1.00 0.00 O ATOM 784 CB PRO A 52 -10.268 -5.737 1.712 1.00 0.00 C ATOM 785 CG PRO A 52 -10.507 -5.535 3.174 1.00 0.00 C ATOM 786 CD PRO A 52 -10.472 -6.897 3.815 1.00 0.00 C ATOM 0 HA PRO A 52 -9.568 -7.572 0.733 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.780 -4.869 1.268 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -11.205 -5.885 1.175 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -9.744 -4.886 3.604 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -11.469 -5.052 3.345 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -10.015 -6.861 4.804 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -11.475 -7.304 3.942 1.00 0.00 H new ATOM 794 N VAL A 53 -7.307 -6.645 0.399 1.00 0.00 N ATOM 795 CA VAL A 53 -5.868 -6.263 0.276 1.00 0.00 C ATOM 796 C VAL A 53 -5.690 -5.240 -0.849 1.00 0.00 C ATOM 797 O VAL A 53 -6.390 -5.265 -1.842 1.00 0.00 O ATOM 798 CB VAL A 53 -5.120 -7.562 -0.041 1.00 0.00 C ATOM 799 CG1 VAL A 53 -5.413 -8.599 1.046 1.00 0.00 C ATOM 800 CG2 VAL A 53 -5.576 -8.107 -1.396 1.00 0.00 C ATOM 0 H VAL A 53 -7.754 -6.942 -0.468 1.00 0.00 H new ATOM 0 HA VAL A 53 -5.488 -5.801 1.187 1.00 0.00 H new ATOM 0 HB VAL A 53 -4.050 -7.359 -0.075 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.881 -9.523 0.820 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -5.083 -8.217 2.012 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -6.484 -8.797 1.081 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -5.040 -9.031 -1.616 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.647 -8.307 -1.366 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -5.366 -7.372 -2.173 1.00 0.00 H new ATOM 810 N ARG A 54 -4.764 -4.332 -0.699 1.00 0.00 N ATOM 811 CA ARG A 54 -4.551 -3.303 -1.756 1.00 0.00 C ATOM 812 C ARG A 54 -3.856 -3.918 -2.973 1.00 0.00 C ATOM 813 O ARG A 54 -2.788 -4.490 -2.869 1.00 0.00 O ATOM 814 CB ARG A 54 -3.660 -2.244 -1.105 1.00 0.00 C ATOM 815 CG ARG A 54 -4.024 -0.864 -1.654 1.00 0.00 C ATOM 816 CD ARG A 54 -2.795 -0.243 -2.320 1.00 0.00 C ATOM 817 NE ARG A 54 -3.173 -0.086 -3.750 1.00 0.00 N ATOM 818 CZ ARG A 54 -2.497 -0.709 -4.676 1.00 0.00 C ATOM 819 NH1 ARG A 54 -1.197 -0.606 -4.716 1.00 0.00 N ATOM 820 NH2 ARG A 54 -3.120 -1.434 -5.561 1.00 0.00 N ATOM 0 H ARG A 54 -4.146 -4.258 0.109 1.00 0.00 H new ATOM 0 HA ARG A 54 -5.491 -2.882 -2.113 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -3.787 -2.262 -0.023 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.611 -2.462 -1.306 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -4.838 -0.950 -2.374 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -4.378 -0.221 -0.848 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -2.545 0.718 -1.870 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -1.920 -0.884 -2.211 1.00 0.00 H new ATOM 0 HE ARG A 54 -3.961 0.509 -4.007 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -0.709 -0.038 -4.023 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -0.669 -1.093 -5.440 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -4.136 -1.515 -5.530 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -2.591 -1.921 -6.285 1.00 0.00 H new ATOM 834 N VAL A 55 -4.453 -3.797 -4.126 1.00 0.00 N ATOM 835 CA VAL A 55 -3.830 -4.366 -5.355 1.00 0.00 C ATOM 836 C VAL A 55 -4.303 -3.591 -6.587 1.00 0.00 C ATOM 837 O VAL A 55 -5.289 -2.883 -6.546 1.00 0.00 O ATOM 838 CB VAL A 55 -4.309 -5.816 -5.412 1.00 0.00 C ATOM 839 CG1 VAL A 55 -3.653 -6.612 -4.284 1.00 0.00 C ATOM 840 CG2 VAL A 55 -5.830 -5.859 -5.252 1.00 0.00 C ATOM 0 H VAL A 55 -5.347 -3.328 -4.271 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.742 -4.302 -5.336 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.035 -6.253 -6.372 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.994 -7.647 -4.323 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.570 -6.582 -4.400 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.927 -6.176 -3.324 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.171 -6.893 -5.293 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.107 -5.423 -4.292 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.297 -5.291 -6.057 1.00 0.00 H new ATOM 850 N CYS A 56 -3.603 -3.712 -7.681 1.00 0.00 N ATOM 851 CA CYS A 56 -4.010 -2.973 -8.913 1.00 0.00 C ATOM 852 C CYS A 56 -5.205 -3.658 -9.584 1.00 0.00 C ATOM 853 O CYS A 56 -5.532 -4.790 -9.290 1.00 0.00 O ATOM 854 CB CYS A 56 -2.785 -3.016 -9.829 1.00 0.00 C ATOM 855 SG CYS A 56 -2.284 -4.736 -10.093 1.00 0.00 S ATOM 0 H CYS A 56 -2.768 -4.289 -7.777 1.00 0.00 H new ATOM 0 HA CYS A 56 -4.319 -1.952 -8.690 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.015 -2.543 -10.784 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -1.965 -2.452 -9.384 1.00 0.00 H new ATOM 861 N ASP A 57 -5.859 -2.973 -10.485 1.00 0.00 N ATOM 862 CA ASP A 57 -7.034 -3.577 -11.181 1.00 0.00 C ATOM 863 C ASP A 57 -6.694 -4.984 -11.681 1.00 0.00 C ATOM 864 O ASP A 57 -7.413 -5.933 -11.435 1.00 0.00 O ATOM 865 CB ASP A 57 -7.316 -2.647 -12.363 1.00 0.00 C ATOM 866 CG ASP A 57 -8.516 -1.754 -12.039 1.00 0.00 C ATOM 867 OD1 ASP A 57 -9.629 -2.169 -12.316 1.00 0.00 O ATOM 868 OD2 ASP A 57 -8.301 -0.672 -11.518 1.00 0.00 O ATOM 0 H ASP A 57 -5.630 -2.021 -10.769 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.895 -3.675 -10.520 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.440 -2.034 -12.573 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.518 -3.233 -13.260 1.00 0.00 H new ATOM 873 N ALA A 58 -5.605 -5.126 -12.387 1.00 0.00 N ATOM 874 CA ALA A 58 -5.223 -6.471 -12.906 1.00 0.00 C ATOM 875 C ALA A 58 -5.266 -7.508 -11.780 1.00 0.00 C ATOM 876 O ALA A 58 -6.048 -8.436 -11.809 1.00 0.00 O ATOM 877 CB ALA A 58 -3.798 -6.306 -13.430 1.00 0.00 C ATOM 0 H ALA A 58 -4.964 -4.370 -12.627 1.00 0.00 H new ATOM 0 HA ALA A 58 -5.904 -6.820 -13.682 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -3.445 -7.257 -13.830 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.785 -5.553 -14.218 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -3.145 -5.990 -12.616 1.00 0.00 H new ATOM 883 N CYS A 59 -4.432 -7.357 -10.788 1.00 0.00 N ATOM 884 CA CYS A 59 -4.426 -8.334 -9.664 1.00 0.00 C ATOM 885 C CYS A 59 -5.821 -8.429 -9.044 1.00 0.00 C ATOM 886 O CYS A 59 -6.322 -9.505 -8.784 1.00 0.00 O ATOM 887 CB CYS A 59 -3.425 -7.772 -8.655 1.00 0.00 C ATOM 888 SG CYS A 59 -1.750 -7.930 -9.320 1.00 0.00 S ATOM 0 H CYS A 59 -3.754 -6.599 -10.708 1.00 0.00 H new ATOM 0 HA CYS A 59 -4.153 -9.338 -9.989 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.649 -6.726 -8.448 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.505 -8.308 -7.709 1.00 0.00 H new ATOM 0 HG CYS A 59 -1.387 -6.802 -9.855 1.00 0.00 H new ATOM 894 N PHE A 60 -6.455 -7.314 -8.806 1.00 0.00 N ATOM 895 CA PHE A 60 -7.819 -7.353 -8.203 1.00 0.00 C ATOM 896 C PHE A 60 -8.675 -8.401 -8.916 1.00 0.00 C ATOM 897 O PHE A 60 -9.389 -9.162 -8.292 1.00 0.00 O ATOM 898 CB PHE A 60 -8.393 -5.952 -8.419 1.00 0.00 C ATOM 899 CG PHE A 60 -9.858 -5.949 -8.052 1.00 0.00 C ATOM 900 CD1 PHE A 60 -10.804 -6.488 -8.933 1.00 0.00 C ATOM 901 CD2 PHE A 60 -10.269 -5.409 -6.828 1.00 0.00 C ATOM 902 CE1 PHE A 60 -12.162 -6.485 -8.590 1.00 0.00 C ATOM 903 CE2 PHE A 60 -11.626 -5.406 -6.484 1.00 0.00 C ATOM 904 CZ PHE A 60 -12.573 -5.945 -7.365 1.00 0.00 C ATOM 0 H PHE A 60 -6.091 -6.382 -9.001 1.00 0.00 H new ATOM 0 HA PHE A 60 -7.797 -7.621 -7.147 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -7.853 -5.228 -7.810 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -8.267 -5.651 -9.459 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -10.486 -6.906 -9.877 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -9.539 -4.994 -6.149 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -12.892 -6.899 -9.270 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -11.943 -4.988 -5.540 1.00 0.00 H new ATOM 0 HZ PHE A 60 -13.620 -5.944 -7.099 1.00 0.00 H new ATOM 914 N ASN A 61 -8.607 -8.452 -10.219 1.00 0.00 N ATOM 915 CA ASN A 61 -9.413 -9.456 -10.966 1.00 0.00 C ATOM 916 C ASN A 61 -8.871 -10.864 -10.703 1.00 0.00 C ATOM 917 O ASN A 61 -9.620 -11.802 -10.513 1.00 0.00 O ATOM 918 CB ASN A 61 -9.253 -9.082 -12.441 1.00 0.00 C ATOM 919 CG ASN A 61 -10.026 -7.794 -12.727 1.00 0.00 C ATOM 920 OD1 ASN A 61 -11.161 -7.649 -12.317 1.00 0.00 O ATOM 921 ND2 ASN A 61 -9.457 -6.845 -13.420 1.00 0.00 N ATOM 0 H ASN A 61 -8.028 -7.842 -10.797 1.00 0.00 H new ATOM 0 HA ASN A 61 -10.460 -9.456 -10.662 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -8.198 -8.947 -12.681 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -9.623 -9.889 -13.074 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -9.965 -5.983 -13.617 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -8.505 -6.966 -13.764 1.00 0.00 H new ATOM 928 N ASP A 62 -7.574 -11.019 -10.682 1.00 0.00 N ATOM 929 CA ASP A 62 -6.990 -12.367 -10.422 1.00 0.00 C ATOM 930 C ASP A 62 -7.660 -12.993 -9.197 1.00 0.00 C ATOM 931 O ASP A 62 -7.719 -14.197 -9.055 1.00 0.00 O ATOM 932 CB ASP A 62 -5.506 -12.113 -10.154 1.00 0.00 C ATOM 933 CG ASP A 62 -4.837 -11.597 -11.429 1.00 0.00 C ATOM 934 OD1 ASP A 62 -5.534 -11.439 -12.418 1.00 0.00 O ATOM 935 OD2 ASP A 62 -3.638 -11.370 -11.395 1.00 0.00 O ATOM 0 H ASP A 62 -6.895 -10.273 -10.833 1.00 0.00 H new ATOM 0 HA ASP A 62 -7.137 -13.054 -11.256 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -5.390 -11.386 -9.350 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -5.023 -13.033 -9.824 1.00 0.00 H new ATOM 940 N LEU A 63 -8.167 -12.177 -8.313 1.00 0.00 N ATOM 941 CA LEU A 63 -8.838 -12.713 -7.095 1.00 0.00 C ATOM 942 C LEU A 63 -10.340 -12.862 -7.350 1.00 0.00 C ATOM 943 O LEU A 63 -10.980 -13.765 -6.850 1.00 0.00 O ATOM 944 CB LEU A 63 -8.579 -11.666 -6.012 1.00 0.00 C ATOM 945 CG LEU A 63 -7.085 -11.345 -5.964 1.00 0.00 C ATOM 946 CD1 LEU A 63 -6.885 -9.829 -6.015 1.00 0.00 C ATOM 947 CD2 LEU A 63 -6.486 -11.895 -4.666 1.00 0.00 C ATOM 0 H LEU A 63 -8.145 -11.160 -8.382 1.00 0.00 H new ATOM 0 HA LEU A 63 -8.463 -13.696 -6.809 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -9.150 -10.761 -6.221 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -8.914 -12.038 -5.044 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.588 -11.805 -6.818 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -5.820 -9.601 -5.981 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -7.310 -9.437 -6.939 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -7.382 -9.367 -5.162 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.421 -11.666 -4.631 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -6.984 -11.435 -3.812 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -6.627 -12.975 -4.630 1.00 0.00 H new ATOM 959 N GLN A 64 -10.905 -11.983 -8.131 1.00 0.00 N ATOM 960 CA GLN A 64 -12.363 -12.071 -8.426 1.00 0.00 C ATOM 961 C GLN A 64 -12.604 -13.049 -9.579 1.00 0.00 C ATOM 962 O GLN A 64 -13.718 -13.463 -9.834 1.00 0.00 O ATOM 963 CB GLN A 64 -12.772 -10.655 -8.832 1.00 0.00 C ATOM 964 CG GLN A 64 -14.292 -10.584 -8.983 1.00 0.00 C ATOM 965 CD GLN A 64 -14.887 -9.826 -7.795 1.00 0.00 C ATOM 966 OE1 GLN A 64 -15.845 -10.270 -7.194 1.00 0.00 O ATOM 967 NE2 GLN A 64 -14.353 -8.693 -7.428 1.00 0.00 N ATOM 0 H GLN A 64 -10.419 -11.206 -8.579 1.00 0.00 H new ATOM 0 HA GLN A 64 -12.938 -12.431 -7.573 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -12.437 -9.939 -8.081 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -12.290 -10.381 -9.770 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -14.553 -10.083 -9.915 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -14.711 -11.589 -9.033 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -13.549 -8.321 -7.933 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -14.740 -8.180 -6.636 1.00 0.00 H new ATOM 976 N GLY A 65 -11.565 -13.420 -10.275 1.00 0.00 N ATOM 977 CA GLY A 65 -11.728 -14.371 -11.411 1.00 0.00 C ATOM 978 C GLY A 65 -12.878 -13.907 -12.307 1.00 0.00 C ATOM 979 O GLY A 65 -13.448 -14.745 -12.987 1.00 0.00 O ATOM 980 OXT GLY A 65 -13.168 -12.722 -12.299 1.00 0.00 O ATOM 0 H GLY A 65 -10.609 -13.106 -10.106 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -10.804 -14.427 -11.987 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -11.929 -15.373 -11.033 1.00 0.00 H new TER 984 GLY A 65 HETATM 985 ZN ZN A 66 -0.590 3.876 -12.570 1.00 0.00 ZN HETATM 986 ZN ZN A 67 -0.216 -5.707 -8.813 1.00 0.00 ZN HETATM 987 C1 ITP A 68 3.228 3.858 0.958 1.00 20.00 C HETATM 988 O1 ITP A 68 3.833 4.885 1.878 1.00 20.00 O HETATM 989 C2 ITP A 68 2.486 2.667 1.532 1.00 20.00 C HETATM 990 O2 ITP A 68 3.342 1.724 2.236 1.00 20.00 O HETATM 991 C3 ITP A 68 1.789 2.038 0.359 1.00 20.00 C HETATM 992 O3 ITP A 68 0.903 1.051 0.820 1.00 20.00 O HETATM 993 C4 ITP A 68 2.832 1.478 -0.717 1.00 20.00 C HETATM 994 O4 ITP A 68 2.088 1.026 -1.829 1.00 20.00 O HETATM 995 C5 ITP A 68 3.727 2.569 -1.225 1.00 20.00 C HETATM 996 O5 ITP A 68 4.849 1.919 -1.922 1.00 20.00 O HETATM 997 C6 ITP A 68 4.316 3.434 -0.081 1.00 20.00 C HETATM 998 O6 ITP A 68 4.773 4.600 -0.671 1.00 20.00 O HETATM 999 P1 ITP A 68 3.818 6.524 1.654 1.00 20.00 P HETATM 1000 OP1 ITP A 68 3.850 6.817 0.219 1.00 20.00 O HETATM 1001 OP2 ITP A 68 5.011 7.106 2.331 1.00 20.00 O HETATM 1002 OP3 ITP A 68 2.536 6.720 2.407 1.00 20.00 O HETATM 1003 P3 ITP A 68 -0.524 0.895 0.259 1.00 20.00 P HETATM 1004 O10 ITP A 68 -0.242 0.047 -0.823 1.00 20.00 O HETATM 1005 O11 ITP A 68 -1.194 0.399 1.446 1.00 20.00 O HETATM 1006 O12 ITP A 68 -0.933 2.224 -0.078 1.00 20.00 O HETATM 0 HO6 ITP A 68 4.119 5.316 -0.529 1.00 20.00 H new HETATM 0 HO5 ITP A 68 4.846 2.184 -2.865 1.00 20.00 H new HETATM 0 HO4 ITP A 68 1.276 0.574 -1.518 1.00 20.00 H new HETATM 0 HO2 ITP A 68 2.800 0.984 2.580 1.00 20.00 H new HETATM 0 H6 ITP A 68 5.086 2.860 0.435 1.00 20.00 H new HETATM 0 H5 ITP A 68 3.143 3.224 -1.871 1.00 20.00 H new HETATM 0 H4 ITP A 68 3.432 0.697 -0.250 1.00 20.00 H new HETATM 0 H3 ITP A 68 1.208 2.798 -0.164 1.00 20.00 H new HETATM 0 H2 ITP A 68 1.786 2.988 2.303 1.00 20.00 H new HETATM 0 H1 ITP A 68 2.383 4.378 0.507 1.00 20.00 H new