USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 494 hydrogens (10 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 HIS : no HE2:sc= -9.58! C(o=-15!,f=-24!) USER MOD Set 1.2: A 40 SER OG : rot -71:sc= -4.47! USER MOD Set 1.3: A 68 ITP O6 : rot 174:sc= -0.613! USER MOD Set 2.1: A 28 CYS SG : rot 178:sc= -1.51! USER MOD Set 2.2: A 56 CYS SG : rot -161:sc= -1.06 USER MOD Set 3.1: A 27 HIS : no HE2:sc= -8.02! C(o=-9.8!,f=-23!) USER MOD Set 3.2: A 68 ITP O5 : rot 54:sc= -1.78! USER MOD Set 4.1: A 20 SER OG : rot -160:sc= 1.01 USER MOD Set 4.2: A 22 THR OG1 : rot -57:sc= -0.159 USER MOD Set 5.1: A 13 MET CE :methyl -131:sc= -7.8! (180deg=-5.3!) USER MOD Set 5.2: A 33 ASN : amide:sc= -3.46 K(o=-11,f=-17!) USER MOD Single : A 1 ARG N :NH3+ 177:sc= -0.636 (180deg=-0.638) USER MOD Single : A 2 LYS NZ :NH3+ -127:sc= -0.871 (180deg=-2.24!) USER MOD Single : A 7 ASN : amide:sc= -3.31 X(o=-3.3,f=-3.7!) USER MOD Single : A 10 GLN :FLIP amide:sc= -3.74! C(o=-5.1!,f=-3.7!) USER MOD Single : A 11 ASN : amide:sc= -0.24 K(o=-0.24,f=-1.4) USER MOD Single : A 17 LYS NZ :NH3+ -170:sc= -0.189 (180deg=-0.231) USER MOD Single : A 30 GLN : amide:sc= -12.3! C(o=-12!,f=-23!) USER MOD Single : A 31 CYS SG : rot 103:sc= 0.906 USER MOD Single : A 42 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.0631) USER MOD Single : A 43 ASN :FLIP amide:sc= -2.62! C(o=-4!,f=-2.6!) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.0046 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot -137:sc= 0.343 USER MOD Single : A 50 LYS NZ :NH3+ 168:sc=-0.00286 (180deg=-0.273) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -1.45! X(o=-1.4!,f=-1.4) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 ITP O2 : rot -84:sc= 1.05 USER MOD Single : A 68 ITP O4 : rot -100:sc= -0.67 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.562 -2.583 0.889 1.00 0.00 N ATOM 2 CA ARG A 1 12.817 -2.510 0.083 1.00 0.00 C ATOM 3 C ARG A 1 13.017 -3.806 -0.708 1.00 0.00 C ATOM 4 O ARG A 1 13.727 -3.839 -1.692 1.00 0.00 O ATOM 5 CB ARG A 1 13.938 -2.328 1.106 1.00 0.00 C ATOM 6 CG ARG A 1 14.020 -3.566 2.004 1.00 0.00 C ATOM 7 CD ARG A 1 15.471 -4.046 2.079 1.00 0.00 C ATOM 8 NE ARG A 1 16.041 -3.350 3.264 1.00 0.00 N ATOM 9 CZ ARG A 1 16.294 -2.072 3.208 1.00 0.00 C ATOM 10 NH1 ARG A 1 15.346 -1.208 3.452 1.00 0.00 N ATOM 11 NH2 ARG A 1 17.495 -1.657 2.909 1.00 0.00 N ATOM 0 H1 ARG A 1 11.465 -1.719 1.459 1.00 0.00 H new ATOM 0 H2 ARG A 1 10.745 -2.671 0.252 1.00 0.00 H new ATOM 0 H3 ARG A 1 11.601 -3.410 1.518 1.00 0.00 H new ATOM 0 HA ARG A 1 12.792 -1.697 -0.643 1.00 0.00 H new ATOM 0 HB2 ARG A 1 14.888 -2.173 0.595 1.00 0.00 H new ATOM 0 HB3 ARG A 1 13.752 -1.440 1.710 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.652 -3.329 3.002 1.00 0.00 H new ATOM 0 HG3 ARG A 1 13.384 -4.358 1.609 1.00 0.00 H new ATOM 0 HD2 ARG A 1 15.524 -5.129 2.193 1.00 0.00 H new ATOM 0 HD3 ARG A 1 16.019 -3.794 1.171 1.00 0.00 H new ATOM 0 HE ARG A 1 16.234 -3.872 4.119 1.00 0.00 H new ATOM 0 HH11 ARG A 1 14.408 -1.533 3.686 1.00 0.00 H new ATOM 0 HH12 ARG A 1 15.544 -0.208 3.408 1.00 0.00 H new ATOM 0 HH21 ARG A 1 18.235 -2.332 2.719 1.00 0.00 H new ATOM 0 HH22 ARG A 1 17.693 -0.657 2.865 1.00 0.00 H new ATOM 27 N LYS A 2 12.397 -4.872 -0.284 1.00 0.00 N ATOM 28 CA LYS A 2 12.552 -6.164 -1.011 1.00 0.00 C ATOM 29 C LYS A 2 11.260 -6.507 -1.753 1.00 0.00 C ATOM 30 O LYS A 2 11.269 -7.192 -2.757 1.00 0.00 O ATOM 31 CB LYS A 2 12.833 -7.199 0.078 1.00 0.00 C ATOM 32 CG LYS A 2 13.339 -8.490 -0.565 1.00 0.00 C ATOM 33 CD LYS A 2 14.839 -8.633 -0.306 1.00 0.00 C ATOM 34 CE LYS A 2 15.068 -9.072 1.141 1.00 0.00 C ATOM 35 NZ LYS A 2 15.531 -7.845 1.847 1.00 0.00 N ATOM 0 H LYS A 2 11.789 -4.905 0.535 1.00 0.00 H new ATOM 0 HA LYS A 2 13.348 -6.128 -1.755 1.00 0.00 H new ATOM 0 HB2 LYS A 2 13.574 -6.814 0.778 1.00 0.00 H new ATOM 0 HB3 LYS A 2 11.926 -7.396 0.650 1.00 0.00 H new ATOM 0 HG2 LYS A 2 12.805 -9.347 -0.155 1.00 0.00 H new ATOM 0 HG3 LYS A 2 13.144 -8.476 -1.637 1.00 0.00 H new ATOM 0 HD2 LYS A 2 15.269 -9.364 -0.991 1.00 0.00 H new ATOM 0 HD3 LYS A 2 15.343 -7.685 -0.494 1.00 0.00 H new ATOM 0 HE2 LYS A 2 14.152 -9.461 1.585 1.00 0.00 H new ATOM 0 HE3 LYS A 2 15.813 -9.866 1.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 16.423 -8.045 2.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 15.682 -7.083 1.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 14.811 -7.549 2.537 1.00 0.00 H new ATOM 49 N TRP A 3 10.150 -6.032 -1.264 1.00 0.00 N ATOM 50 CA TRP A 3 8.853 -6.325 -1.935 1.00 0.00 C ATOM 51 C TRP A 3 8.787 -5.583 -3.279 1.00 0.00 C ATOM 52 O TRP A 3 9.670 -5.719 -4.102 1.00 0.00 O ATOM 53 CB TRP A 3 7.793 -5.829 -0.946 1.00 0.00 C ATOM 54 CG TRP A 3 6.604 -6.732 -1.004 1.00 0.00 C ATOM 55 CD1 TRP A 3 5.398 -6.404 -1.522 1.00 0.00 C ATOM 56 CD2 TRP A 3 6.489 -8.107 -0.536 1.00 0.00 C ATOM 57 NE1 TRP A 3 4.550 -7.490 -1.400 1.00 0.00 N ATOM 58 CE2 TRP A 3 5.176 -8.564 -0.799 1.00 0.00 C ATOM 59 CE3 TRP A 3 7.387 -8.993 0.085 1.00 0.00 C ATOM 60 CZ2 TRP A 3 4.769 -9.855 -0.456 1.00 0.00 C ATOM 61 CZ3 TRP A 3 6.982 -10.292 0.431 1.00 0.00 C ATOM 62 CH2 TRP A 3 5.675 -10.721 0.161 1.00 0.00 C ATOM 0 H TRP A 3 10.084 -5.452 -0.427 1.00 0.00 H new ATOM 0 HA TRP A 3 8.710 -7.380 -2.168 1.00 0.00 H new ATOM 0 HB2 TRP A 3 8.202 -5.811 0.064 1.00 0.00 H new ATOM 0 HB3 TRP A 3 7.501 -4.808 -1.190 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.140 -5.451 -1.959 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.580 -7.497 -1.716 1.00 0.00 H new ATOM 0 HE3 TRP A 3 8.396 -8.672 0.297 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.761 -10.182 -0.666 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 7.681 -10.964 0.907 1.00 0.00 H new ATOM 0 HH2 TRP A 3 5.369 -11.721 0.430 1.00 0.00 H new ATOM 73 N ALA A 4 7.765 -4.805 -3.523 1.00 0.00 N ATOM 74 CA ALA A 4 7.684 -4.077 -4.827 1.00 0.00 C ATOM 75 C ALA A 4 8.661 -2.888 -4.862 1.00 0.00 C ATOM 76 O ALA A 4 8.314 -1.808 -5.295 1.00 0.00 O ATOM 77 CB ALA A 4 6.241 -3.580 -4.909 1.00 0.00 C ATOM 0 H ALA A 4 6.988 -4.642 -2.883 1.00 0.00 H new ATOM 0 HA ALA A 4 7.953 -4.720 -5.665 1.00 0.00 H new ATOM 0 HB1 ALA A 4 6.097 -3.033 -5.841 1.00 0.00 H new ATOM 0 HB2 ALA A 4 5.561 -4.431 -4.879 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.035 -2.921 -4.066 1.00 0.00 H new ATOM 83 N GLU A 5 9.878 -3.078 -4.421 1.00 0.00 N ATOM 84 CA GLU A 5 10.868 -1.962 -4.441 1.00 0.00 C ATOM 85 C GLU A 5 10.231 -0.662 -3.948 1.00 0.00 C ATOM 86 O GLU A 5 9.681 0.103 -4.716 1.00 0.00 O ATOM 87 CB GLU A 5 11.289 -1.830 -5.904 1.00 0.00 C ATOM 88 CG GLU A 5 12.591 -2.600 -6.131 1.00 0.00 C ATOM 89 CD GLU A 5 12.477 -3.432 -7.410 1.00 0.00 C ATOM 90 OE1 GLU A 5 11.679 -3.072 -8.260 1.00 0.00 O ATOM 91 OE2 GLU A 5 13.190 -4.416 -7.518 1.00 0.00 O ATOM 0 H GLU A 5 10.229 -3.960 -4.047 1.00 0.00 H new ATOM 0 HA GLU A 5 11.716 -2.161 -3.786 1.00 0.00 H new ATOM 0 HB2 GLU A 5 10.506 -2.218 -6.555 1.00 0.00 H new ATOM 0 HB3 GLU A 5 11.426 -0.780 -6.161 1.00 0.00 H new ATOM 0 HG2 GLU A 5 13.427 -1.905 -6.210 1.00 0.00 H new ATOM 0 HG3 GLU A 5 12.795 -3.249 -5.279 1.00 0.00 H new ATOM 98 N ASP A 6 10.312 -0.404 -2.673 1.00 0.00 N ATOM 99 CA ASP A 6 9.722 0.852 -2.127 1.00 0.00 C ATOM 100 C ASP A 6 10.756 1.983 -2.178 1.00 0.00 C ATOM 101 O ASP A 6 10.514 3.079 -1.715 1.00 0.00 O ATOM 102 CB ASP A 6 9.358 0.522 -0.679 1.00 0.00 C ATOM 103 CG ASP A 6 8.194 -0.469 -0.660 1.00 0.00 C ATOM 104 OD1 ASP A 6 7.268 -0.279 -1.432 1.00 0.00 O ATOM 105 OD2 ASP A 6 8.246 -1.401 0.126 1.00 0.00 O ATOM 0 H ASP A 6 10.761 -1.008 -1.984 1.00 0.00 H new ATOM 0 HA ASP A 6 8.855 1.186 -2.697 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.220 0.097 -0.164 1.00 0.00 H new ATOM 0 HB3 ASP A 6 9.084 1.432 -0.145 1.00 0.00 H new ATOM 110 N ASN A 7 11.906 1.721 -2.739 1.00 0.00 N ATOM 111 CA ASN A 7 12.955 2.779 -2.820 1.00 0.00 C ATOM 112 C ASN A 7 13.529 2.841 -4.238 1.00 0.00 C ATOM 113 O ASN A 7 13.769 3.903 -4.778 1.00 0.00 O ATOM 114 CB ASN A 7 14.028 2.345 -1.821 1.00 0.00 C ATOM 115 CG ASN A 7 14.466 0.914 -2.135 1.00 0.00 C ATOM 116 OD1 ASN A 7 13.926 -0.032 -1.596 1.00 0.00 O ATOM 117 ND2 ASN A 7 15.432 0.713 -2.990 1.00 0.00 N ATOM 0 H ASN A 7 12.164 0.821 -3.144 1.00 0.00 H new ATOM 0 HA ASN A 7 12.566 3.771 -2.592 1.00 0.00 H new ATOM 0 HB2 ASN A 7 14.883 3.019 -1.874 1.00 0.00 H new ATOM 0 HB3 ASN A 7 13.639 2.403 -0.805 1.00 0.00 H new ATOM 0 HD21 ASN A 7 15.733 -0.238 -3.205 1.00 0.00 H new ATOM 0 HD22 ASN A 7 15.886 1.506 -3.443 1.00 0.00 H new ATOM 124 N GLU A 8 13.749 1.708 -4.844 1.00 0.00 N ATOM 125 CA GLU A 8 14.305 1.692 -6.228 1.00 0.00 C ATOM 126 C GLU A 8 13.228 2.109 -7.236 1.00 0.00 C ATOM 127 O GLU A 8 13.477 2.197 -8.421 1.00 0.00 O ATOM 128 CB GLU A 8 14.731 0.243 -6.467 1.00 0.00 C ATOM 129 CG GLU A 8 16.182 0.206 -6.951 1.00 0.00 C ATOM 130 CD GLU A 8 16.303 -0.745 -8.144 1.00 0.00 C ATOM 131 OE1 GLU A 8 15.278 -1.087 -8.710 1.00 0.00 O ATOM 132 OE2 GLU A 8 17.418 -1.114 -8.471 1.00 0.00 O ATOM 0 H GLU A 8 13.568 0.789 -4.440 1.00 0.00 H new ATOM 0 HA GLU A 8 15.137 2.386 -6.347 1.00 0.00 H new ATOM 0 HB2 GLU A 8 14.629 -0.333 -5.547 1.00 0.00 H new ATOM 0 HB3 GLU A 8 14.079 -0.221 -7.207 1.00 0.00 H new ATOM 0 HG2 GLU A 8 16.506 1.207 -7.237 1.00 0.00 H new ATOM 0 HG3 GLU A 8 16.837 -0.122 -6.144 1.00 0.00 H new ATOM 139 N VAL A 9 12.033 2.365 -6.776 1.00 0.00 N ATOM 140 CA VAL A 9 10.948 2.774 -7.716 1.00 0.00 C ATOM 141 C VAL A 9 10.360 4.122 -7.301 1.00 0.00 C ATOM 142 O VAL A 9 9.719 4.243 -6.278 1.00 0.00 O ATOM 143 CB VAL A 9 9.887 1.684 -7.607 1.00 0.00 C ATOM 144 CG1 VAL A 9 8.743 1.996 -8.572 1.00 0.00 C ATOM 145 CG2 VAL A 9 10.504 0.333 -7.969 1.00 0.00 C ATOM 0 H VAL A 9 11.761 2.309 -5.794 1.00 0.00 H new ATOM 0 HA VAL A 9 11.318 2.886 -8.735 1.00 0.00 H new ATOM 0 HB VAL A 9 9.506 1.646 -6.587 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.982 1.219 -8.497 1.00 0.00 H new ATOM 0 HG12 VAL A 9 8.304 2.960 -8.316 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.127 2.031 -9.592 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.746 -0.446 -7.891 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.884 0.368 -8.990 1.00 0.00 H new ATOM 0 HG23 VAL A 9 11.323 0.112 -7.284 1.00 0.00 H new ATOM 155 N GLN A 10 10.572 5.136 -8.093 1.00 0.00 N ATOM 156 CA GLN A 10 10.023 6.477 -7.749 1.00 0.00 C ATOM 157 C GLN A 10 8.841 6.804 -8.664 1.00 0.00 C ATOM 158 O GLN A 10 8.495 7.952 -8.863 1.00 0.00 O ATOM 159 CB GLN A 10 11.179 7.450 -7.987 1.00 0.00 C ATOM 160 CG GLN A 10 11.842 7.793 -6.650 1.00 0.00 C ATOM 161 CD GLN A 10 12.097 6.509 -5.857 1.00 0.00 C ATOM 162 OE1 GLN A 10 12.508 5.439 -6.483 1.00 0.00 O flip ATOM 163 NE2 GLN A 10 11.917 6.478 -4.655 1.00 0.00 N flip ATOM 0 H GLN A 10 11.102 5.094 -8.964 1.00 0.00 H new ATOM 0 HA GLN A 10 9.657 6.530 -6.724 1.00 0.00 H new ATOM 0 HB2 GLN A 10 11.909 7.005 -8.663 1.00 0.00 H new ATOM 0 HB3 GLN A 10 10.812 8.357 -8.466 1.00 0.00 H new ATOM 0 HG2 GLN A 10 12.782 8.318 -6.823 1.00 0.00 H new ATOM 0 HG3 GLN A 10 11.202 8.465 -6.077 1.00 0.00 H new ATOM 0 HE21 GLN A 10 11.596 7.313 -4.166 1.00 0.00 H new ATOM 0 HE22 GLN A 10 12.087 5.617 -4.136 1.00 0.00 H new ATOM 172 N ASN A 11 8.218 5.801 -9.223 1.00 0.00 N ATOM 173 CA ASN A 11 7.060 6.050 -10.125 1.00 0.00 C ATOM 174 C ASN A 11 6.233 4.769 -10.293 1.00 0.00 C ATOM 175 O ASN A 11 6.668 3.691 -9.946 1.00 0.00 O ATOM 176 CB ASN A 11 7.684 6.483 -11.453 1.00 0.00 C ATOM 177 CG ASN A 11 8.209 5.261 -12.205 1.00 0.00 C ATOM 178 OD1 ASN A 11 8.975 4.484 -11.668 1.00 0.00 O ATOM 179 ND2 ASN A 11 7.826 5.056 -13.434 1.00 0.00 N ATOM 0 H ASN A 11 8.463 4.819 -9.093 1.00 0.00 H new ATOM 0 HA ASN A 11 6.380 6.807 -9.734 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.943 7.004 -12.060 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.497 7.185 -11.271 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.169 4.243 -13.946 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.183 5.708 -13.883 1.00 0.00 H new ATOM 186 N CYS A 12 5.044 4.884 -10.819 1.00 0.00 N ATOM 187 CA CYS A 12 4.179 3.679 -11.009 1.00 0.00 C ATOM 188 C CYS A 12 4.715 2.812 -12.153 1.00 0.00 C ATOM 189 O CYS A 12 5.514 3.248 -12.956 1.00 0.00 O ATOM 190 CB CYS A 12 2.796 4.258 -11.350 1.00 0.00 C ATOM 191 SG CYS A 12 1.802 3.050 -12.268 1.00 0.00 S ATOM 0 H CYS A 12 4.630 5.764 -11.128 1.00 0.00 H new ATOM 0 HA CYS A 12 4.149 3.035 -10.130 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.279 4.540 -10.433 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.912 5.166 -11.942 1.00 0.00 H new ATOM 197 N MET A 13 4.273 1.586 -12.231 1.00 0.00 N ATOM 198 CA MET A 13 4.745 0.688 -13.324 1.00 0.00 C ATOM 199 C MET A 13 3.845 0.840 -14.551 1.00 0.00 C ATOM 200 O MET A 13 4.312 0.945 -15.668 1.00 0.00 O ATOM 201 CB MET A 13 4.644 -0.728 -12.755 1.00 0.00 C ATOM 202 CG MET A 13 5.704 -1.616 -13.407 1.00 0.00 C ATOM 203 SD MET A 13 5.599 -3.286 -12.721 1.00 0.00 S ATOM 204 CE MET A 13 6.302 -2.901 -11.100 1.00 0.00 C ATOM 0 H MET A 13 3.605 1.167 -11.584 1.00 0.00 H new ATOM 0 HA MET A 13 5.761 0.923 -13.641 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.785 -0.708 -11.674 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.650 -1.135 -12.939 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.555 -1.645 -14.486 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.697 -1.202 -13.233 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.082 -3.624 -10.861 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.729 -1.898 -11.118 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.519 -2.948 -10.343 1.00 0.00 H new ATOM 214 N ALA A 14 2.555 0.863 -14.351 1.00 0.00 N ATOM 215 CA ALA A 14 1.625 1.020 -15.509 1.00 0.00 C ATOM 216 C ALA A 14 1.675 2.463 -16.019 1.00 0.00 C ATOM 217 O ALA A 14 2.268 2.748 -17.040 1.00 0.00 O ATOM 218 CB ALA A 14 0.237 0.680 -14.961 1.00 0.00 C ATOM 0 H ALA A 14 2.105 0.780 -13.439 1.00 0.00 H new ATOM 0 HA ALA A 14 1.889 0.376 -16.348 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.501 0.774 -15.757 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.235 -0.342 -14.583 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.013 1.366 -14.152 1.00 0.00 H new ATOM 224 N CYS A 15 1.071 3.383 -15.309 1.00 0.00 N ATOM 225 CA CYS A 15 1.108 4.805 -15.758 1.00 0.00 C ATOM 226 C CYS A 15 2.560 5.229 -15.971 1.00 0.00 C ATOM 227 O CYS A 15 2.865 6.048 -16.815 1.00 0.00 O ATOM 228 CB CYS A 15 0.476 5.604 -14.618 1.00 0.00 C ATOM 229 SG CYS A 15 -1.323 5.629 -14.825 1.00 0.00 S ATOM 0 H CYS A 15 0.558 3.211 -14.444 1.00 0.00 H new ATOM 0 HA CYS A 15 0.578 4.963 -16.697 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.736 5.157 -13.658 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.867 6.622 -14.612 1.00 0.00 H new ATOM 235 N GLY A 16 3.458 4.667 -15.210 1.00 0.00 N ATOM 236 CA GLY A 16 4.896 5.026 -15.363 1.00 0.00 C ATOM 237 C GLY A 16 5.079 6.515 -15.081 1.00 0.00 C ATOM 238 O GLY A 16 6.000 7.142 -15.567 1.00 0.00 O ATOM 0 H GLY A 16 3.258 3.974 -14.488 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.504 4.437 -14.677 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.236 4.791 -16.372 1.00 0.00 H new ATOM 242 N LYS A 17 4.205 7.088 -14.302 1.00 0.00 N ATOM 243 CA LYS A 17 4.322 8.540 -13.990 1.00 0.00 C ATOM 244 C LYS A 17 5.305 8.769 -12.841 1.00 0.00 C ATOM 245 O LYS A 17 5.226 8.139 -11.806 1.00 0.00 O ATOM 246 CB LYS A 17 2.917 8.974 -13.580 1.00 0.00 C ATOM 247 CG LYS A 17 2.379 8.033 -12.497 1.00 0.00 C ATOM 248 CD LYS A 17 1.614 8.843 -11.451 1.00 0.00 C ATOM 249 CE LYS A 17 0.621 9.778 -12.147 1.00 0.00 C ATOM 250 NZ LYS A 17 -0.722 9.218 -11.828 1.00 0.00 N ATOM 0 H LYS A 17 3.414 6.613 -13.867 1.00 0.00 H new ATOM 0 HA LYS A 17 4.696 9.108 -14.842 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.937 9.998 -13.208 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.255 8.962 -14.446 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.724 7.285 -12.943 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.202 7.496 -12.026 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.084 8.173 -10.774 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.310 9.422 -10.845 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.719 10.801 -11.782 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.792 9.805 -13.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.444 9.698 -12.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.732 8.200 -12.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.929 9.365 -10.819 1.00 0.00 H new ATOM 264 N GLY A 18 6.227 9.674 -13.021 1.00 0.00 N ATOM 265 CA GLY A 18 7.218 9.957 -11.943 1.00 0.00 C ATOM 266 C GLY A 18 6.484 10.444 -10.694 1.00 0.00 C ATOM 267 O GLY A 18 6.042 11.574 -10.622 1.00 0.00 O ATOM 0 H GLY A 18 6.338 10.231 -13.869 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.790 9.058 -11.715 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.930 10.712 -12.277 1.00 0.00 H new ATOM 271 N PHE A 19 6.344 9.599 -9.711 1.00 0.00 N ATOM 272 CA PHE A 19 5.631 10.014 -8.471 1.00 0.00 C ATOM 273 C PHE A 19 6.098 11.399 -8.020 1.00 0.00 C ATOM 274 O PHE A 19 7.178 11.843 -8.352 1.00 0.00 O ATOM 275 CB PHE A 19 5.993 8.955 -7.427 1.00 0.00 C ATOM 276 CG PHE A 19 5.110 7.746 -7.618 1.00 0.00 C ATOM 277 CD1 PHE A 19 3.740 7.915 -7.843 1.00 0.00 C ATOM 278 CD2 PHE A 19 5.660 6.459 -7.579 1.00 0.00 C ATOM 279 CE1 PHE A 19 2.919 6.800 -8.025 1.00 0.00 C ATOM 280 CE2 PHE A 19 4.837 5.341 -7.763 1.00 0.00 C ATOM 281 CZ PHE A 19 3.467 5.511 -7.987 1.00 0.00 C ATOM 0 H PHE A 19 6.692 8.640 -9.713 1.00 0.00 H new ATOM 0 HA PHE A 19 4.554 10.083 -8.623 1.00 0.00 H new ATOM 0 HB2 PHE A 19 7.041 8.673 -7.526 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.865 9.359 -6.423 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.317 8.908 -7.876 1.00 0.00 H new ATOM 0 HD2 PHE A 19 6.718 6.329 -7.407 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.861 6.931 -8.195 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.260 4.348 -7.732 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.832 4.649 -8.131 1.00 0.00 H new ATOM 291 N SER A 20 5.282 12.084 -7.266 1.00 0.00 N ATOM 292 CA SER A 20 5.663 13.443 -6.786 1.00 0.00 C ATOM 293 C SER A 20 4.697 13.890 -5.688 1.00 0.00 C ATOM 294 O SER A 20 4.012 13.087 -5.087 1.00 0.00 O ATOM 295 CB SER A 20 5.536 14.347 -8.011 1.00 0.00 C ATOM 296 OG SER A 20 4.180 14.371 -8.442 1.00 0.00 O ATOM 0 H SER A 20 4.364 11.760 -6.961 1.00 0.00 H new ATOM 0 HA SER A 20 6.668 13.472 -6.366 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.870 15.356 -7.768 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.178 13.983 -8.813 1.00 0.00 H new ATOM 0 HG SER A 20 4.138 14.670 -9.374 1.00 0.00 H new ATOM 302 N VAL A 21 4.630 15.165 -5.423 1.00 0.00 N ATOM 303 CA VAL A 21 3.699 15.651 -4.365 1.00 0.00 C ATOM 304 C VAL A 21 2.265 15.686 -4.905 1.00 0.00 C ATOM 305 O VAL A 21 1.313 15.778 -4.157 1.00 0.00 O ATOM 306 CB VAL A 21 4.184 17.059 -4.022 1.00 0.00 C ATOM 307 CG1 VAL A 21 3.270 17.669 -2.959 1.00 0.00 C ATOM 308 CG2 VAL A 21 5.615 16.987 -3.482 1.00 0.00 C ATOM 0 H VAL A 21 5.176 15.889 -5.890 1.00 0.00 H new ATOM 0 HA VAL A 21 3.692 15.004 -3.488 1.00 0.00 H new ATOM 0 HB VAL A 21 4.163 17.679 -4.918 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.616 18.673 -2.714 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.250 17.720 -3.341 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.291 17.050 -2.062 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.962 17.991 -3.237 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.635 16.367 -2.586 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.268 16.552 -4.239 1.00 0.00 H new ATOM 318 N THR A 22 2.104 15.608 -6.199 1.00 0.00 N ATOM 319 CA THR A 22 0.730 15.630 -6.781 1.00 0.00 C ATOM 320 C THR A 22 0.161 14.210 -6.834 1.00 0.00 C ATOM 321 O THR A 22 -1.032 14.011 -6.951 1.00 0.00 O ATOM 322 CB THR A 22 0.898 16.194 -8.194 1.00 0.00 C ATOM 323 OG1 THR A 22 1.777 15.359 -8.942 1.00 0.00 O ATOM 324 CG2 THR A 22 1.478 17.605 -8.118 1.00 0.00 C ATOM 0 H THR A 22 2.862 15.530 -6.877 1.00 0.00 H new ATOM 0 HA THR A 22 0.041 16.230 -6.187 1.00 0.00 H new ATOM 0 HB THR A 22 -0.075 16.228 -8.685 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.637 15.291 -8.478 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.597 18.004 -9.125 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.803 18.246 -7.551 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.449 17.573 -7.624 1.00 0.00 H new ATOM 332 N VAL A 23 1.009 13.220 -6.746 1.00 0.00 N ATOM 333 CA VAL A 23 0.522 11.811 -6.788 1.00 0.00 C ATOM 334 C VAL A 23 1.211 10.984 -5.699 1.00 0.00 C ATOM 335 O VAL A 23 2.294 11.307 -5.254 1.00 0.00 O ATOM 336 CB VAL A 23 0.905 11.297 -8.176 1.00 0.00 C ATOM 337 CG1 VAL A 23 0.308 9.906 -8.387 1.00 0.00 C ATOM 338 CG2 VAL A 23 0.359 12.251 -9.240 1.00 0.00 C ATOM 0 H VAL A 23 2.019 13.327 -6.647 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.551 11.739 -6.612 1.00 0.00 H new ATOM 0 HB VAL A 23 1.991 11.243 -8.257 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.581 9.539 -9.377 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.694 9.225 -7.628 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.778 9.960 -8.307 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.631 11.886 -10.230 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.727 12.304 -9.159 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.783 13.244 -9.090 1.00 0.00 H new ATOM 348 N ARG A 24 0.591 9.921 -5.265 1.00 0.00 N ATOM 349 CA ARG A 24 1.209 9.077 -4.202 1.00 0.00 C ATOM 350 C ARG A 24 1.711 7.757 -4.792 1.00 0.00 C ATOM 351 O ARG A 24 1.362 7.387 -5.895 1.00 0.00 O ATOM 352 CB ARG A 24 0.081 8.824 -3.202 1.00 0.00 C ATOM 353 CG ARG A 24 -0.535 10.160 -2.783 1.00 0.00 C ATOM 354 CD ARG A 24 -1.632 9.912 -1.746 1.00 0.00 C ATOM 355 NE ARG A 24 -0.901 9.633 -0.480 1.00 0.00 N ATOM 356 CZ ARG A 24 -1.250 10.237 0.621 1.00 0.00 C ATOM 357 NH1 ARG A 24 -2.461 10.706 0.751 1.00 0.00 N ATOM 358 NH2 ARG A 24 -0.391 10.374 1.594 1.00 0.00 N ATOM 0 H ARG A 24 -0.317 9.600 -5.600 1.00 0.00 H new ATOM 0 HA ARG A 24 2.070 9.559 -3.738 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.680 8.184 -3.649 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.466 8.298 -2.328 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.233 10.812 -2.367 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.950 10.670 -3.652 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.283 10.780 -1.644 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.264 9.071 -2.032 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.127 8.969 -0.474 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.133 10.600 -0.009 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.735 11.179 1.612 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.556 10.008 1.494 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.666 10.847 2.455 1.00 0.00 H new ATOM 372 N ARG A 25 2.533 7.046 -4.066 1.00 0.00 N ATOM 373 CA ARG A 25 3.062 5.752 -4.588 1.00 0.00 C ATOM 374 C ARG A 25 2.362 4.571 -3.901 1.00 0.00 C ATOM 375 O ARG A 25 2.103 4.592 -2.713 1.00 0.00 O ATOM 376 CB ARG A 25 4.560 5.772 -4.252 1.00 0.00 C ATOM 377 CG ARG A 25 5.107 4.341 -4.219 1.00 0.00 C ATOM 378 CD ARG A 25 6.574 4.359 -3.782 1.00 0.00 C ATOM 379 NE ARG A 25 6.589 5.137 -2.513 1.00 0.00 N ATOM 380 CZ ARG A 25 6.713 4.522 -1.366 1.00 0.00 C ATOM 381 NH1 ARG A 25 6.267 3.303 -1.226 1.00 0.00 N ATOM 382 NH2 ARG A 25 7.281 5.130 -0.361 1.00 0.00 N ATOM 0 H ARG A 25 2.860 7.305 -3.135 1.00 0.00 H new ATOM 0 HA ARG A 25 2.888 5.635 -5.658 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.100 6.360 -4.994 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.719 6.253 -3.287 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.520 3.733 -3.531 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.017 3.884 -5.204 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.953 3.348 -3.630 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.205 4.825 -4.538 1.00 0.00 H new ATOM 0 HE ARG A 25 6.502 6.153 -2.538 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.821 2.830 -2.012 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.364 2.824 -0.331 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.627 6.083 -0.471 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.379 4.652 0.535 1.00 0.00 H new ATOM 396 N HIS A 26 2.060 3.542 -4.645 1.00 0.00 N ATOM 397 CA HIS A 26 1.385 2.350 -4.053 1.00 0.00 C ATOM 398 C HIS A 26 1.802 1.097 -4.820 1.00 0.00 C ATOM 399 O HIS A 26 1.960 1.128 -6.023 1.00 0.00 O ATOM 400 CB HIS A 26 -0.112 2.603 -4.229 1.00 0.00 C ATOM 401 CG HIS A 26 -0.474 3.928 -3.621 1.00 0.00 C ATOM 402 ND1 HIS A 26 -1.039 4.030 -2.360 1.00 0.00 N ATOM 403 CD2 HIS A 26 -0.359 5.214 -4.085 1.00 0.00 C ATOM 404 CE1 HIS A 26 -1.241 5.336 -2.111 1.00 0.00 C ATOM 405 NE2 HIS A 26 -0.843 6.101 -3.130 1.00 0.00 N ATOM 0 H HIS A 26 2.253 3.475 -5.644 1.00 0.00 H new ATOM 0 HA HIS A 26 1.647 2.201 -3.006 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.370 2.595 -5.288 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -0.684 1.805 -3.755 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -1.261 3.256 -1.734 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.046 5.495 -5.046 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.673 5.719 -1.198 1.00 0.00 H new ATOM 413 N HIS A 27 1.985 -0.004 -4.148 1.00 0.00 N ATOM 414 CA HIS A 27 2.393 -1.242 -4.875 1.00 0.00 C ATOM 415 C HIS A 27 1.426 -2.389 -4.583 1.00 0.00 C ATOM 416 O HIS A 27 0.920 -2.532 -3.487 1.00 0.00 O ATOM 417 CB HIS A 27 3.812 -1.599 -4.395 1.00 0.00 C ATOM 418 CG HIS A 27 4.142 -0.911 -3.095 1.00 0.00 C ATOM 419 ND1 HIS A 27 4.065 -1.559 -1.872 1.00 0.00 N ATOM 420 CD2 HIS A 27 4.571 0.364 -2.817 1.00 0.00 C ATOM 421 CE1 HIS A 27 4.440 -0.680 -0.923 1.00 0.00 C ATOM 422 NE2 HIS A 27 4.758 0.506 -1.447 1.00 0.00 N ATOM 0 H HIS A 27 1.872 -0.103 -3.139 1.00 0.00 H new ATOM 0 HA HIS A 27 2.376 -1.076 -5.952 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.894 -2.678 -4.268 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.538 -1.311 -5.155 1.00 0.00 H new ATOM 0 HD1 HIS A 27 3.777 -2.525 -1.719 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.738 1.138 -3.551 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.479 -0.907 0.132 1.00 0.00 H new ATOM 430 N CYS A 28 1.167 -3.208 -5.566 1.00 0.00 N ATOM 431 CA CYS A 28 0.236 -4.354 -5.365 1.00 0.00 C ATOM 432 C CYS A 28 0.897 -5.412 -4.478 1.00 0.00 C ATOM 433 O CYS A 28 2.014 -5.828 -4.720 1.00 0.00 O ATOM 434 CB CYS A 28 -0.017 -4.903 -6.770 1.00 0.00 C ATOM 435 SG CYS A 28 -1.031 -6.398 -6.666 1.00 0.00 S ATOM 0 H CYS A 28 1.562 -3.132 -6.503 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.691 -4.062 -4.872 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.520 -4.152 -7.379 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.931 -5.128 -7.259 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.275 -6.841 -7.864 1.00 0.00 H new ATOM 441 N ARG A 29 0.218 -5.840 -3.447 1.00 0.00 N ATOM 442 CA ARG A 29 0.805 -6.862 -2.528 1.00 0.00 C ATOM 443 C ARG A 29 0.749 -8.260 -3.154 1.00 0.00 C ATOM 444 O ARG A 29 1.377 -9.185 -2.677 1.00 0.00 O ATOM 445 CB ARG A 29 -0.072 -6.811 -1.275 1.00 0.00 C ATOM 446 CG ARG A 29 0.651 -6.039 -0.170 1.00 0.00 C ATOM 447 CD ARG A 29 0.804 -4.573 -0.584 1.00 0.00 C ATOM 448 NE ARG A 29 0.881 -3.819 0.698 1.00 0.00 N ATOM 449 CZ ARG A 29 -0.096 -3.893 1.559 1.00 0.00 C ATOM 450 NH1 ARG A 29 -1.331 -3.800 1.152 1.00 0.00 N ATOM 451 NH2 ARG A 29 0.161 -4.063 2.827 1.00 0.00 N ATOM 0 H ARG A 29 -0.720 -5.526 -3.200 1.00 0.00 H new ATOM 0 HA ARG A 29 1.854 -6.658 -2.314 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.023 -6.331 -1.505 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.299 -7.822 -0.937 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.090 -6.108 0.762 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.631 -6.480 0.014 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.701 -4.424 -1.185 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.042 -4.242 -1.187 1.00 0.00 H new ATOM 0 HE ARG A 29 1.698 -3.244 0.903 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.533 -3.669 0.161 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.095 -3.858 1.825 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.127 -4.138 3.146 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.604 -4.121 3.499 1.00 0.00 H new ATOM 465 N GLN A 30 0.003 -8.427 -4.211 1.00 0.00 N ATOM 466 CA GLN A 30 -0.088 -9.772 -4.850 1.00 0.00 C ATOM 467 C GLN A 30 1.077 -9.977 -5.820 1.00 0.00 C ATOM 468 O GLN A 30 1.920 -10.831 -5.623 1.00 0.00 O ATOM 469 CB GLN A 30 -1.421 -9.768 -5.597 1.00 0.00 C ATOM 470 CG GLN A 30 -2.439 -10.587 -4.802 1.00 0.00 C ATOM 471 CD GLN A 30 -3.825 -10.429 -5.423 1.00 0.00 C ATOM 472 OE1 GLN A 30 -4.782 -10.144 -4.733 1.00 0.00 O ATOM 473 NE2 GLN A 30 -3.975 -10.600 -6.705 1.00 0.00 N ATOM 0 H GLN A 30 -0.546 -7.694 -4.659 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.036 -10.580 -4.121 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.778 -8.746 -5.725 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.295 -10.189 -6.594 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.150 -11.638 -4.797 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.455 -10.256 -3.764 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.171 -10.839 -7.285 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.897 -10.494 -7.129 1.00 0.00 H new ATOM 482 N CYS A 31 1.134 -9.197 -6.861 1.00 0.00 N ATOM 483 CA CYS A 31 2.245 -9.339 -7.844 1.00 0.00 C ATOM 484 C CYS A 31 3.518 -8.693 -7.291 1.00 0.00 C ATOM 485 O CYS A 31 4.618 -9.048 -7.666 1.00 0.00 O ATOM 486 CB CYS A 31 1.763 -8.596 -9.090 1.00 0.00 C ATOM 487 SG CYS A 31 0.449 -9.547 -9.893 1.00 0.00 S ATOM 0 H CYS A 31 0.457 -8.464 -7.075 1.00 0.00 H new ATOM 0 HA CYS A 31 2.483 -10.381 -8.058 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.395 -7.607 -8.817 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.593 -8.448 -9.781 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.703 -9.005 -9.628 1.00 0.00 H new ATOM 493 N GLY A 32 3.378 -7.743 -6.405 1.00 0.00 N ATOM 494 CA GLY A 32 4.580 -7.074 -5.834 1.00 0.00 C ATOM 495 C GLY A 32 5.069 -6.012 -6.814 1.00 0.00 C ATOM 496 O GLY A 32 6.254 -5.821 -7.002 1.00 0.00 O ATOM 0 H GLY A 32 2.483 -7.402 -6.053 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.337 -6.618 -4.874 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.366 -7.806 -5.649 1.00 0.00 H new ATOM 500 N ASN A 33 4.163 -5.321 -7.448 1.00 0.00 N ATOM 501 CA ASN A 33 4.578 -4.272 -8.423 1.00 0.00 C ATOM 502 C ASN A 33 4.306 -2.878 -7.852 1.00 0.00 C ATOM 503 O ASN A 33 3.920 -2.730 -6.710 1.00 0.00 O ATOM 504 CB ASN A 33 3.724 -4.527 -9.666 1.00 0.00 C ATOM 505 CG ASN A 33 4.503 -5.400 -10.653 1.00 0.00 C ATOM 506 OD1 ASN A 33 5.695 -5.590 -10.504 1.00 0.00 O ATOM 507 ND2 ASN A 33 3.877 -5.944 -11.660 1.00 0.00 N ATOM 0 H ASN A 33 3.156 -5.436 -7.334 1.00 0.00 H new ATOM 0 HA ASN A 33 5.644 -4.314 -8.648 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.793 -5.020 -9.385 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.455 -3.581 -10.135 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.387 -6.529 -12.322 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.877 -5.785 -11.785 1.00 0.00 H new ATOM 514 N ILE A 34 4.500 -1.849 -8.636 1.00 0.00 N ATOM 515 CA ILE A 34 4.246 -0.473 -8.132 1.00 0.00 C ATOM 516 C ILE A 34 3.204 0.216 -9.018 1.00 0.00 C ATOM 517 O ILE A 34 3.270 0.158 -10.229 1.00 0.00 O ATOM 518 CB ILE A 34 5.600 0.233 -8.224 1.00 0.00 C ATOM 519 CG1 ILE A 34 6.529 -0.300 -7.124 1.00 0.00 C ATOM 520 CG2 ILE A 34 5.402 1.740 -8.051 1.00 0.00 C ATOM 521 CD1 ILE A 34 6.153 0.321 -5.775 1.00 0.00 C ATOM 0 H ILE A 34 4.823 -1.905 -9.602 1.00 0.00 H new ATOM 0 HA ILE A 34 3.855 -0.459 -7.115 1.00 0.00 H new ATOM 0 HB ILE A 34 6.048 0.040 -9.198 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.454 -1.386 -7.067 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.565 -0.064 -7.366 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.366 2.244 -8.116 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.744 2.113 -8.836 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.954 1.939 -7.077 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.817 -0.062 -5.000 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.251 1.405 -5.833 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.123 0.063 -5.530 1.00 0.00 H new ATOM 533 N PHE A 35 2.234 0.852 -8.421 1.00 0.00 N ATOM 534 CA PHE A 35 1.176 1.531 -9.225 1.00 0.00 C ATOM 535 C PHE A 35 0.841 2.894 -8.623 1.00 0.00 C ATOM 536 O PHE A 35 1.000 3.115 -7.439 1.00 0.00 O ATOM 537 CB PHE A 35 -0.029 0.601 -9.139 1.00 0.00 C ATOM 538 CG PHE A 35 0.341 -0.744 -9.711 1.00 0.00 C ATOM 539 CD1 PHE A 35 0.630 -0.868 -11.074 1.00 0.00 C ATOM 540 CD2 PHE A 35 0.393 -1.865 -8.877 1.00 0.00 C ATOM 541 CE1 PHE A 35 0.973 -2.118 -11.606 1.00 0.00 C ATOM 542 CE2 PHE A 35 0.734 -3.115 -9.408 1.00 0.00 C ATOM 543 CZ PHE A 35 1.023 -3.243 -10.772 1.00 0.00 C ATOM 0 H PHE A 35 2.127 0.932 -7.410 1.00 0.00 H new ATOM 0 HA PHE A 35 1.489 1.710 -10.254 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.347 0.493 -8.102 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.870 1.024 -9.688 1.00 0.00 H new ATOM 0 HD1 PHE A 35 0.589 -0.001 -11.716 1.00 0.00 H new ATOM 0 HD2 PHE A 35 0.170 -1.767 -7.825 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.199 -2.214 -12.658 1.00 0.00 H new ATOM 0 HE2 PHE A 35 0.774 -3.981 -8.765 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.284 -4.208 -11.181 1.00 0.00 H new ATOM 553 N CYS A 36 0.375 3.812 -9.424 1.00 0.00 N ATOM 554 CA CYS A 36 0.031 5.153 -8.883 1.00 0.00 C ATOM 555 C CYS A 36 -1.317 5.101 -8.159 1.00 0.00 C ATOM 556 O CYS A 36 -2.106 4.198 -8.356 1.00 0.00 O ATOM 557 CB CYS A 36 -0.030 6.079 -10.101 1.00 0.00 C ATOM 558 SG CYS A 36 -1.226 5.435 -11.298 1.00 0.00 S ATOM 0 H CYS A 36 0.219 3.691 -10.425 1.00 0.00 H new ATOM 0 HA CYS A 36 0.762 5.505 -8.155 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.316 7.084 -9.792 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.955 6.155 -10.562 1.00 0.00 H new ATOM 564 N ALA A 37 -1.582 6.061 -7.314 1.00 0.00 N ATOM 565 CA ALA A 37 -2.873 6.067 -6.566 1.00 0.00 C ATOM 566 C ALA A 37 -4.039 5.721 -7.495 1.00 0.00 C ATOM 567 O ALA A 37 -5.073 5.260 -7.057 1.00 0.00 O ATOM 568 CB ALA A 37 -3.018 7.494 -6.036 1.00 0.00 C ATOM 0 H ALA A 37 -0.959 6.843 -7.109 1.00 0.00 H new ATOM 0 HA ALA A 37 -2.882 5.328 -5.765 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.947 7.580 -5.472 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.175 7.728 -5.385 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.035 8.193 -6.872 1.00 0.00 H new ATOM 574 N GLU A 38 -3.885 5.943 -8.771 1.00 0.00 N ATOM 575 CA GLU A 38 -4.991 5.628 -9.719 1.00 0.00 C ATOM 576 C GLU A 38 -4.935 4.154 -10.137 1.00 0.00 C ATOM 577 O GLU A 38 -5.951 3.527 -10.360 1.00 0.00 O ATOM 578 CB GLU A 38 -4.748 6.535 -10.925 1.00 0.00 C ATOM 579 CG GLU A 38 -5.213 7.957 -10.600 1.00 0.00 C ATOM 580 CD GLU A 38 -4.708 8.919 -11.676 1.00 0.00 C ATOM 581 OE1 GLU A 38 -3.510 9.142 -11.729 1.00 0.00 O ATOM 582 OE2 GLU A 38 -5.529 9.419 -12.428 1.00 0.00 O ATOM 0 H GLU A 38 -3.043 6.328 -9.198 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.972 5.792 -9.274 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.689 6.538 -11.183 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.287 6.155 -11.793 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.301 7.992 -10.548 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.837 8.259 -9.622 1.00 0.00 H new ATOM 589 N CYS A 39 -3.759 3.597 -10.248 1.00 0.00 N ATOM 590 CA CYS A 39 -3.650 2.166 -10.656 1.00 0.00 C ATOM 591 C CYS A 39 -3.792 1.254 -9.435 1.00 0.00 C ATOM 592 O CYS A 39 -4.422 0.218 -9.493 1.00 0.00 O ATOM 593 CB CYS A 39 -2.256 2.031 -11.270 1.00 0.00 C ATOM 594 SG CYS A 39 -2.309 2.537 -13.006 1.00 0.00 S ATOM 0 H CYS A 39 -2.872 4.069 -10.075 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.432 1.878 -11.358 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.544 2.648 -10.722 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.911 1.000 -11.191 1.00 0.00 H new ATOM 600 N SER A 40 -3.214 1.631 -8.327 1.00 0.00 N ATOM 601 CA SER A 40 -3.321 0.780 -7.108 1.00 0.00 C ATOM 602 C SER A 40 -4.554 1.181 -6.290 1.00 0.00 C ATOM 603 O SER A 40 -4.645 0.904 -5.111 1.00 0.00 O ATOM 604 CB SER A 40 -2.035 1.048 -6.324 1.00 0.00 C ATOM 605 OG SER A 40 -2.353 1.678 -5.090 1.00 0.00 O ATOM 0 H SER A 40 -2.674 2.489 -8.213 1.00 0.00 H new ATOM 0 HA SER A 40 -3.434 -0.277 -7.347 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.507 0.112 -6.141 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.367 1.682 -6.907 1.00 0.00 H new ATOM 0 HG SER A 40 -2.647 2.597 -5.258 1.00 0.00 H new ATOM 611 N ALA A 41 -5.507 1.826 -6.909 1.00 0.00 N ATOM 612 CA ALA A 41 -6.732 2.236 -6.162 1.00 0.00 C ATOM 613 C ALA A 41 -7.731 1.078 -6.104 1.00 0.00 C ATOM 614 O ALA A 41 -8.887 1.261 -5.778 1.00 0.00 O ATOM 615 CB ALA A 41 -7.319 3.402 -6.957 1.00 0.00 C ATOM 0 H ALA A 41 -5.491 2.086 -7.895 1.00 0.00 H new ATOM 0 HA ALA A 41 -6.506 2.517 -5.133 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.225 3.757 -6.466 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.591 4.212 -7.006 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.560 3.069 -7.967 1.00 0.00 H new ATOM 621 N LYS A 42 -7.299 -0.111 -6.423 1.00 0.00 N ATOM 622 CA LYS A 42 -8.234 -1.272 -6.391 1.00 0.00 C ATOM 623 C LYS A 42 -7.841 -2.250 -5.277 1.00 0.00 C ATOM 624 O LYS A 42 -6.687 -2.595 -5.114 1.00 0.00 O ATOM 625 CB LYS A 42 -8.089 -1.931 -7.764 1.00 0.00 C ATOM 626 CG LYS A 42 -8.493 -0.935 -8.858 1.00 0.00 C ATOM 627 CD LYS A 42 -9.640 -1.519 -9.685 1.00 0.00 C ATOM 628 CE LYS A 42 -10.827 -0.552 -9.677 1.00 0.00 C ATOM 629 NZ LYS A 42 -10.415 0.569 -10.566 1.00 0.00 N ATOM 0 H LYS A 42 -6.343 -0.329 -6.703 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.261 -0.968 -6.189 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.060 -2.256 -7.916 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.715 -2.821 -7.819 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.799 0.010 -8.409 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.640 -0.720 -9.501 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -9.310 -1.696 -10.709 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -9.942 -2.483 -9.276 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -11.732 -1.035 -10.044 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -11.041 -0.198 -8.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -10.414 1.458 -10.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -9.460 0.386 -10.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -11.083 0.647 -11.359 1.00 0.00 H new ATOM 643 N ASN A 43 -8.799 -2.704 -4.513 1.00 0.00 N ATOM 644 CA ASN A 43 -8.495 -3.665 -3.413 1.00 0.00 C ATOM 645 C ASN A 43 -9.515 -4.806 -3.427 1.00 0.00 C ATOM 646 O ASN A 43 -10.700 -4.585 -3.570 1.00 0.00 O ATOM 647 CB ASN A 43 -8.621 -2.850 -2.124 1.00 0.00 C ATOM 648 CG ASN A 43 -7.882 -1.520 -2.282 1.00 0.00 C ATOM 649 OD1 ASN A 43 -6.753 -1.489 -2.936 1.00 0.00 O flip ATOM 650 ND2 ASN A 43 -8.336 -0.499 -1.804 1.00 0.00 N flip ATOM 0 H ASN A 43 -9.783 -2.449 -4.604 1.00 0.00 H new ATOM 0 HA ASN A 43 -7.506 -4.113 -3.513 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -9.672 -2.669 -1.898 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -8.207 -3.410 -1.286 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -9.218 -0.524 -1.293 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -7.835 0.382 -1.914 1.00 0.00 H new ATOM 657 N ALA A 44 -9.071 -6.024 -3.287 1.00 0.00 N ATOM 658 CA ALA A 44 -10.031 -7.166 -3.304 1.00 0.00 C ATOM 659 C ALA A 44 -9.768 -8.111 -2.129 1.00 0.00 C ATOM 660 O ALA A 44 -8.647 -8.284 -1.697 1.00 0.00 O ATOM 661 CB ALA A 44 -9.769 -7.878 -4.631 1.00 0.00 C ATOM 0 H ALA A 44 -8.091 -6.279 -3.162 1.00 0.00 H new ATOM 0 HA ALA A 44 -11.065 -6.833 -3.211 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.437 -8.734 -4.723 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -9.948 -7.188 -5.456 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -8.735 -8.220 -4.662 1.00 0.00 H new ATOM 667 N LEU A 45 -10.797 -8.730 -1.615 1.00 0.00 N ATOM 668 CA LEU A 45 -10.611 -9.670 -0.474 1.00 0.00 C ATOM 669 C LEU A 45 -9.954 -10.961 -0.965 1.00 0.00 C ATOM 670 O LEU A 45 -10.428 -11.600 -1.882 1.00 0.00 O ATOM 671 CB LEU A 45 -12.023 -9.946 0.047 1.00 0.00 C ATOM 672 CG LEU A 45 -11.992 -10.065 1.572 1.00 0.00 C ATOM 673 CD1 LEU A 45 -13.417 -10.246 2.098 1.00 0.00 C ATOM 674 CD2 LEU A 45 -11.143 -11.273 1.971 1.00 0.00 C ATOM 0 H LEU A 45 -11.759 -8.625 -1.937 1.00 0.00 H new ATOM 0 HA LEU A 45 -9.967 -9.260 0.304 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -12.696 -9.142 -0.252 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -12.411 -10.865 -0.392 1.00 0.00 H new ATOM 0 HG LEU A 45 -11.560 -9.160 1.999 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -13.396 -10.331 3.184 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -14.022 -9.385 1.813 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -13.850 -11.151 1.672 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -11.120 -11.359 3.057 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -11.575 -12.178 1.545 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -10.128 -11.144 1.596 1.00 0.00 H new ATOM 686 N THR A 46 -8.860 -11.346 -0.366 1.00 0.00 N ATOM 687 CA THR A 46 -8.174 -12.594 -0.808 1.00 0.00 C ATOM 688 C THR A 46 -8.735 -13.804 -0.057 1.00 0.00 C ATOM 689 O THR A 46 -8.963 -13.745 1.135 1.00 0.00 O ATOM 690 CB THR A 46 -6.700 -12.385 -0.454 1.00 0.00 C ATOM 691 OG1 THR A 46 -6.529 -12.513 0.952 1.00 0.00 O ATOM 692 CG2 THR A 46 -6.259 -10.991 -0.899 1.00 0.00 C ATOM 0 H THR A 46 -8.413 -10.853 0.407 1.00 0.00 H new ATOM 0 HA THR A 46 -8.317 -12.785 -1.872 1.00 0.00 H new ATOM 0 HB THR A 46 -6.094 -13.134 -0.963 1.00 0.00 H new ATOM 0 HG1 THR A 46 -5.585 -12.381 1.180 1.00 0.00 H new ATOM 0 HG21 THR A 46 -5.209 -10.844 -0.646 1.00 0.00 H new ATOM 0 HG22 THR A 46 -6.390 -10.895 -1.977 1.00 0.00 H new ATOM 0 HG23 THR A 46 -6.863 -10.239 -0.392 1.00 0.00 H new ATOM 700 N PRO A 47 -8.929 -14.869 -0.785 1.00 0.00 N ATOM 701 CA PRO A 47 -9.461 -16.115 -0.184 1.00 0.00 C ATOM 702 C PRO A 47 -8.387 -16.770 0.688 1.00 0.00 C ATOM 703 O PRO A 47 -8.636 -17.736 1.381 1.00 0.00 O ATOM 704 CB PRO A 47 -9.792 -16.985 -1.393 1.00 0.00 C ATOM 705 CG PRO A 47 -8.906 -16.478 -2.486 1.00 0.00 C ATOM 706 CD PRO A 47 -8.675 -15.012 -2.221 1.00 0.00 C ATOM 0 HA PRO A 47 -10.326 -15.954 0.460 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -9.601 -18.038 -1.186 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -10.844 -16.899 -1.665 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -7.961 -17.021 -2.500 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -9.372 -16.625 -3.460 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -7.658 -14.715 -2.478 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -9.348 -14.389 -2.810 1.00 0.00 H new ATOM 714 N SER A 48 -7.193 -16.242 0.658 1.00 0.00 N ATOM 715 CA SER A 48 -6.095 -16.819 1.482 1.00 0.00 C ATOM 716 C SER A 48 -6.220 -16.340 2.932 1.00 0.00 C ATOM 717 O SER A 48 -6.399 -17.124 3.843 1.00 0.00 O ATOM 718 CB SER A 48 -4.813 -16.287 0.845 1.00 0.00 C ATOM 719 OG SER A 48 -3.970 -17.379 0.502 1.00 0.00 O ATOM 0 H SER A 48 -6.931 -15.432 0.095 1.00 0.00 H new ATOM 0 HA SER A 48 -6.116 -17.909 1.507 1.00 0.00 H new ATOM 0 HB2 SER A 48 -5.050 -15.703 -0.044 1.00 0.00 H new ATOM 0 HB3 SER A 48 -4.299 -15.620 1.537 1.00 0.00 H new ATOM 0 HG SER A 48 -3.147 -17.041 0.091 1.00 0.00 H new ATOM 725 N SER A 49 -6.130 -15.055 3.152 1.00 0.00 N ATOM 726 CA SER A 49 -6.246 -14.525 4.541 1.00 0.00 C ATOM 727 C SER A 49 -7.710 -14.210 4.863 1.00 0.00 C ATOM 728 O SER A 49 -8.609 -14.937 4.487 1.00 0.00 O ATOM 729 CB SER A 49 -5.407 -13.248 4.548 1.00 0.00 C ATOM 730 OG SER A 49 -5.290 -12.768 5.882 1.00 0.00 O ATOM 0 H SER A 49 -5.981 -14.350 2.430 1.00 0.00 H new ATOM 0 HA SER A 49 -5.903 -15.240 5.288 1.00 0.00 H new ATOM 0 HB2 SER A 49 -4.419 -13.446 4.133 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.872 -12.491 3.917 1.00 0.00 H new ATOM 0 HG SER A 49 -5.410 -11.795 5.891 1.00 0.00 H new ATOM 736 N LYS A 50 -7.957 -13.130 5.554 1.00 0.00 N ATOM 737 CA LYS A 50 -9.364 -12.767 5.897 1.00 0.00 C ATOM 738 C LYS A 50 -9.539 -11.247 5.854 1.00 0.00 C ATOM 739 O LYS A 50 -10.194 -10.663 6.695 1.00 0.00 O ATOM 740 CB LYS A 50 -9.601 -13.297 7.318 1.00 0.00 C ATOM 741 CG LYS A 50 -8.304 -13.237 8.133 1.00 0.00 C ATOM 742 CD LYS A 50 -8.578 -13.698 9.565 1.00 0.00 C ATOM 743 CE LYS A 50 -8.521 -12.495 10.508 1.00 0.00 C ATOM 744 NZ LYS A 50 -9.803 -11.771 10.285 1.00 0.00 N ATOM 0 H LYS A 50 -7.246 -12.483 5.896 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.076 -13.195 5.191 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -10.374 -12.706 7.809 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -9.964 -14.324 7.274 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.545 -13.871 7.675 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.911 -12.220 8.136 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -9.557 -14.174 9.624 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -7.842 -14.444 9.865 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -8.422 -12.812 11.546 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -7.664 -11.859 10.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -9.933 -11.057 11.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -9.780 -11.303 9.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -10.593 -12.447 10.312 1.00 0.00 H new ATOM 758 N LYS A 51 -8.956 -10.603 4.879 1.00 0.00 N ATOM 759 CA LYS A 51 -9.086 -9.123 4.779 1.00 0.00 C ATOM 760 C LYS A 51 -8.843 -8.667 3.338 1.00 0.00 C ATOM 761 O LYS A 51 -8.269 -9.388 2.544 1.00 0.00 O ATOM 762 CB LYS A 51 -7.999 -8.571 5.700 1.00 0.00 C ATOM 763 CG LYS A 51 -8.637 -8.030 6.979 1.00 0.00 C ATOM 764 CD LYS A 51 -8.069 -6.643 7.279 1.00 0.00 C ATOM 765 CE LYS A 51 -6.885 -6.771 8.240 1.00 0.00 C ATOM 766 NZ LYS A 51 -6.135 -5.491 8.100 1.00 0.00 N ATOM 0 H LYS A 51 -8.395 -11.039 4.147 1.00 0.00 H new ATOM 0 HA LYS A 51 -10.080 -8.775 5.061 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.281 -9.355 5.943 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.447 -7.779 5.194 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.720 -7.975 6.864 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.439 -8.705 7.812 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.750 -6.162 6.355 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.840 -6.010 7.718 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -7.223 -6.920 9.265 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -6.259 -7.626 7.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -5.307 -5.503 8.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -5.820 -5.379 7.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -6.754 -4.696 8.358 1.00 0.00 H new ATOM 780 N PRO A 52 -9.285 -7.474 3.054 1.00 0.00 N ATOM 781 CA PRO A 52 -9.111 -6.900 1.700 1.00 0.00 C ATOM 782 C PRO A 52 -7.667 -6.419 1.519 1.00 0.00 C ATOM 783 O PRO A 52 -7.188 -5.578 2.253 1.00 0.00 O ATOM 784 CB PRO A 52 -10.085 -5.726 1.683 1.00 0.00 C ATOM 785 CG PRO A 52 -10.264 -5.338 3.118 1.00 0.00 C ATOM 786 CD PRO A 52 -9.987 -6.559 3.960 1.00 0.00 C ATOM 0 HA PRO A 52 -9.301 -7.612 0.897 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.690 -4.896 1.098 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -11.035 -6.010 1.231 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -9.584 -4.528 3.383 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -11.277 -4.974 3.293 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -9.376 -6.313 4.828 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -10.910 -7.001 4.335 1.00 0.00 H new ATOM 794 N VAL A 53 -6.967 -6.950 0.552 1.00 0.00 N ATOM 795 CA VAL A 53 -5.554 -6.522 0.337 1.00 0.00 C ATOM 796 C VAL A 53 -5.466 -5.544 -0.836 1.00 0.00 C ATOM 797 O VAL A 53 -6.356 -5.463 -1.659 1.00 0.00 O ATOM 798 CB VAL A 53 -4.790 -7.809 0.018 1.00 0.00 C ATOM 799 CG1 VAL A 53 -5.045 -8.840 1.118 1.00 0.00 C ATOM 800 CG2 VAL A 53 -5.266 -8.370 -1.326 1.00 0.00 C ATOM 0 H VAL A 53 -7.311 -7.659 -0.096 1.00 0.00 H new ATOM 0 HA VAL A 53 -5.145 -6.010 1.208 1.00 0.00 H new ATOM 0 HB VAL A 53 -3.723 -7.591 -0.037 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.501 -9.757 0.891 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -4.704 -8.443 2.074 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -6.112 -9.056 1.174 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -4.721 -9.286 -1.551 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.333 -8.586 -1.273 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -5.083 -7.637 -2.112 1.00 0.00 H new ATOM 810 N ARG A 54 -4.396 -4.801 -0.918 1.00 0.00 N ATOM 811 CA ARG A 54 -4.253 -3.830 -2.040 1.00 0.00 C ATOM 812 C ARG A 54 -3.822 -4.559 -3.313 1.00 0.00 C ATOM 813 O ARG A 54 -2.979 -5.435 -3.285 1.00 0.00 O ATOM 814 CB ARG A 54 -3.172 -2.848 -1.592 1.00 0.00 C ATOM 815 CG ARG A 54 -3.544 -1.440 -2.060 1.00 0.00 C ATOM 816 CD ARG A 54 -2.322 -0.525 -1.966 1.00 0.00 C ATOM 817 NE ARG A 54 -2.765 0.618 -1.119 1.00 0.00 N ATOM 818 CZ ARG A 54 -3.570 1.523 -1.609 1.00 0.00 C ATOM 819 NH1 ARG A 54 -3.464 1.885 -2.859 1.00 0.00 N ATOM 820 NH2 ARG A 54 -4.481 2.068 -0.848 1.00 0.00 N ATOM 0 H ARG A 54 -3.617 -4.824 -0.259 1.00 0.00 H new ATOM 0 HA ARG A 54 -5.190 -3.321 -2.264 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -3.073 -2.869 -0.507 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.206 -3.138 -2.006 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -3.908 -1.472 -3.087 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -4.354 -1.045 -1.447 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -1.474 -1.043 -1.519 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -2.005 -0.187 -2.952 1.00 0.00 H new ATOM 0 HE ARG A 54 -2.439 0.694 -0.155 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -2.752 1.461 -3.454 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -4.093 2.592 -3.240 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -4.564 1.787 0.129 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -5.109 2.774 -1.231 1.00 0.00 H new ATOM 834 N VAL A 55 -4.396 -4.206 -4.429 1.00 0.00 N ATOM 835 CA VAL A 55 -4.021 -4.879 -5.703 1.00 0.00 C ATOM 836 C VAL A 55 -4.340 -3.974 -6.895 1.00 0.00 C ATOM 837 O VAL A 55 -5.350 -3.298 -6.919 1.00 0.00 O ATOM 838 CB VAL A 55 -4.878 -6.143 -5.746 1.00 0.00 C ATOM 839 CG1 VAL A 55 -4.504 -7.056 -4.579 1.00 0.00 C ATOM 840 CG2 VAL A 55 -6.356 -5.761 -5.640 1.00 0.00 C ATOM 0 H VAL A 55 -5.108 -3.481 -4.514 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.956 -5.104 -5.754 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.703 -6.666 -6.686 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.116 -7.957 -4.611 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.452 -7.330 -4.654 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.677 -6.533 -3.638 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.968 -6.663 -5.671 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.530 -5.236 -4.701 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.625 -5.112 -6.473 1.00 0.00 H new ATOM 850 N CYS A 56 -3.491 -3.955 -7.886 1.00 0.00 N ATOM 851 CA CYS A 56 -3.753 -3.092 -9.074 1.00 0.00 C ATOM 852 C CYS A 56 -4.945 -3.629 -9.868 1.00 0.00 C ATOM 853 O CYS A 56 -5.372 -4.752 -9.683 1.00 0.00 O ATOM 854 CB CYS A 56 -2.478 -3.169 -9.909 1.00 0.00 C ATOM 855 SG CYS A 56 -2.130 -4.895 -10.325 1.00 0.00 S ATOM 0 H CYS A 56 -2.629 -4.498 -7.925 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.995 -2.067 -8.792 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -2.591 -2.580 -10.819 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -1.642 -2.742 -9.355 1.00 0.00 H new ATOM 0 HG CYS A 56 -0.883 -5.014 -10.674 1.00 0.00 H new ATOM 861 N ASP A 57 -5.482 -2.838 -10.756 1.00 0.00 N ATOM 862 CA ASP A 57 -6.644 -3.305 -11.566 1.00 0.00 C ATOM 863 C ASP A 57 -6.371 -4.708 -12.110 1.00 0.00 C ATOM 864 O ASP A 57 -7.233 -5.563 -12.113 1.00 0.00 O ATOM 865 CB ASP A 57 -6.756 -2.301 -12.713 1.00 0.00 C ATOM 866 CG ASP A 57 -8.133 -2.427 -13.366 1.00 0.00 C ATOM 867 OD1 ASP A 57 -8.927 -3.215 -12.880 1.00 0.00 O ATOM 868 OD2 ASP A 57 -8.370 -1.733 -14.341 1.00 0.00 O ATOM 0 H ASP A 57 -5.167 -1.889 -10.956 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.562 -3.360 -10.981 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.610 -1.288 -12.339 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.974 -2.485 -13.450 1.00 0.00 H new ATOM 873 N ALA A 58 -5.173 -4.951 -12.568 1.00 0.00 N ATOM 874 CA ALA A 58 -4.842 -6.299 -13.109 1.00 0.00 C ATOM 875 C ALA A 58 -5.112 -7.371 -12.049 1.00 0.00 C ATOM 876 O ALA A 58 -5.702 -8.396 -12.325 1.00 0.00 O ATOM 877 CB ALA A 58 -3.352 -6.238 -13.446 1.00 0.00 C ATOM 0 H ALA A 58 -4.410 -4.274 -12.591 1.00 0.00 H new ATOM 0 HA ALA A 58 -5.444 -6.555 -13.981 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -3.031 -7.198 -13.852 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.178 -5.455 -14.184 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -2.783 -6.018 -12.543 1.00 0.00 H new ATOM 883 N CYS A 59 -4.683 -7.142 -10.836 1.00 0.00 N ATOM 884 CA CYS A 59 -4.916 -8.150 -9.761 1.00 0.00 C ATOM 885 C CYS A 59 -6.376 -8.109 -9.303 1.00 0.00 C ATOM 886 O CYS A 59 -7.029 -9.128 -9.194 1.00 0.00 O ATOM 887 CB CYS A 59 -3.984 -7.745 -8.620 1.00 0.00 C ATOM 888 SG CYS A 59 -2.327 -8.403 -8.928 1.00 0.00 S ATOM 0 H CYS A 59 -4.183 -6.303 -10.544 1.00 0.00 H new ATOM 0 HA CYS A 59 -4.719 -9.166 -10.103 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.945 -6.659 -8.537 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.367 -8.124 -7.672 1.00 0.00 H new ATOM 894 N PHE A 60 -6.897 -6.944 -9.030 1.00 0.00 N ATOM 895 CA PHE A 60 -8.314 -6.860 -8.582 1.00 0.00 C ATOM 896 C PHE A 60 -9.203 -7.704 -9.500 1.00 0.00 C ATOM 897 O PHE A 60 -10.093 -8.399 -9.052 1.00 0.00 O ATOM 898 CB PHE A 60 -8.682 -5.381 -8.693 1.00 0.00 C ATOM 899 CG PHE A 60 -10.067 -5.170 -8.128 1.00 0.00 C ATOM 900 CD1 PHE A 60 -11.193 -5.522 -8.883 1.00 0.00 C ATOM 901 CD2 PHE A 60 -10.225 -4.627 -6.849 1.00 0.00 C ATOM 902 CE1 PHE A 60 -12.475 -5.329 -8.358 1.00 0.00 C ATOM 903 CE2 PHE A 60 -11.508 -4.435 -6.325 1.00 0.00 C ATOM 904 CZ PHE A 60 -12.633 -4.786 -7.079 1.00 0.00 C ATOM 0 H PHE A 60 -6.406 -6.053 -9.097 1.00 0.00 H new ATOM 0 HA PHE A 60 -8.450 -7.236 -7.568 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -7.958 -4.772 -8.151 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -8.649 -5.063 -9.735 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -11.071 -5.942 -9.870 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -9.357 -4.356 -6.266 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -13.343 -5.599 -8.941 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -11.630 -4.015 -5.337 1.00 0.00 H new ATOM 0 HZ PHE A 60 -13.623 -4.638 -6.674 1.00 0.00 H new ATOM 914 N ASN A 61 -8.967 -7.649 -10.782 1.00 0.00 N ATOM 915 CA ASN A 61 -9.795 -8.449 -11.729 1.00 0.00 C ATOM 916 C ASN A 61 -9.482 -9.938 -11.571 1.00 0.00 C ATOM 917 O ASN A 61 -10.369 -10.765 -11.510 1.00 0.00 O ATOM 918 CB ASN A 61 -9.397 -7.960 -13.122 1.00 0.00 C ATOM 919 CG ASN A 61 -9.878 -6.520 -13.318 1.00 0.00 C ATOM 920 OD1 ASN A 61 -10.996 -6.189 -12.976 1.00 0.00 O ATOM 921 ND2 ASN A 61 -9.075 -5.644 -13.858 1.00 0.00 N ATOM 0 H ASN A 61 -8.236 -7.084 -11.215 1.00 0.00 H new ATOM 0 HA ASN A 61 -10.863 -8.327 -11.548 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -8.315 -8.012 -13.241 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -9.833 -8.607 -13.884 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -9.386 -4.682 -13.993 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -8.136 -5.921 -14.145 1.00 0.00 H new ATOM 928 N ASP A 62 -8.225 -10.285 -11.498 1.00 0.00 N ATOM 929 CA ASP A 62 -7.861 -11.721 -11.337 1.00 0.00 C ATOM 930 C ASP A 62 -8.416 -12.250 -10.014 1.00 0.00 C ATOM 931 O ASP A 62 -8.800 -13.399 -9.904 1.00 0.00 O ATOM 932 CB ASP A 62 -6.332 -11.749 -11.325 1.00 0.00 C ATOM 933 CG ASP A 62 -5.801 -11.391 -12.715 1.00 0.00 C ATOM 934 OD1 ASP A 62 -6.607 -11.063 -13.570 1.00 0.00 O ATOM 935 OD2 ASP A 62 -4.597 -11.452 -12.900 1.00 0.00 O ATOM 0 H ASP A 62 -7.438 -9.638 -11.543 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.269 -12.344 -12.133 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -5.951 -11.044 -10.586 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -5.979 -12.738 -11.033 1.00 0.00 H new ATOM 940 N LEU A 63 -8.469 -11.418 -9.008 1.00 0.00 N ATOM 941 CA LEU A 63 -9.008 -11.870 -7.694 1.00 0.00 C ATOM 942 C LEU A 63 -10.507 -12.151 -7.823 1.00 0.00 C ATOM 943 O LEU A 63 -10.999 -13.174 -7.392 1.00 0.00 O ATOM 944 CB LEU A 63 -8.765 -10.702 -6.732 1.00 0.00 C ATOM 945 CG LEU A 63 -7.281 -10.638 -6.360 1.00 0.00 C ATOM 946 CD1 LEU A 63 -6.946 -9.242 -5.825 1.00 0.00 C ATOM 947 CD2 LEU A 63 -6.982 -11.681 -5.281 1.00 0.00 C ATOM 0 H LEU A 63 -8.162 -10.446 -9.040 1.00 0.00 H new ATOM 0 HA LEU A 63 -8.531 -12.785 -7.343 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -9.074 -9.766 -7.197 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -9.370 -10.827 -5.834 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.676 -10.842 -7.244 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -5.890 -9.198 -5.561 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -7.160 -8.497 -6.592 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -7.550 -9.036 -4.941 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.926 -11.637 -5.015 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.587 -11.475 -4.398 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -7.219 -12.675 -5.660 1.00 0.00 H new ATOM 959 N GLN A 64 -11.235 -11.248 -8.425 1.00 0.00 N ATOM 960 CA GLN A 64 -12.701 -11.457 -8.592 1.00 0.00 C ATOM 961 C GLN A 64 -12.974 -12.885 -9.070 1.00 0.00 C ATOM 962 O GLN A 64 -14.036 -13.433 -8.849 1.00 0.00 O ATOM 963 CB GLN A 64 -13.125 -10.445 -9.657 1.00 0.00 C ATOM 964 CG GLN A 64 -13.758 -9.228 -8.982 1.00 0.00 C ATOM 965 CD GLN A 64 -15.086 -8.898 -9.665 1.00 0.00 C ATOM 966 OE1 GLN A 64 -15.163 -7.983 -10.461 1.00 0.00 O ATOM 967 NE2 GLN A 64 -16.142 -9.612 -9.387 1.00 0.00 N ATOM 0 H GLN A 64 -10.876 -10.374 -8.808 1.00 0.00 H new ATOM 0 HA GLN A 64 -13.250 -11.321 -7.660 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -12.261 -10.138 -10.247 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -13.835 -10.902 -10.346 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -13.922 -9.430 -7.924 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -13.084 -8.374 -9.043 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -16.077 -10.380 -8.719 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -17.033 -9.402 -9.838 1.00 0.00 H new ATOM 976 N GLY A 65 -12.019 -13.491 -9.723 1.00 0.00 N ATOM 977 CA GLY A 65 -12.219 -14.884 -10.216 1.00 0.00 C ATOM 978 C GLY A 65 -11.010 -15.740 -9.836 1.00 0.00 C ATOM 979 O GLY A 65 -11.076 -16.404 -8.815 1.00 0.00 O ATOM 980 OXT GLY A 65 -10.038 -15.717 -10.573 1.00 0.00 O ATOM 0 H GLY A 65 -11.109 -13.082 -9.936 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -13.127 -15.307 -9.785 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -12.351 -14.882 -11.298 1.00 0.00 H new TER 984 GLY A 65 HETATM 985 ZN ZN A 66 -0.464 4.024 -13.127 1.00 0.00 ZN HETATM 986 ZN ZN A 67 -0.492 -6.950 -9.361 1.00 0.00 ZN HETATM 987 C1 ITP A 68 1.771 3.538 1.462 1.00 20.00 C HETATM 988 O1 ITP A 68 2.208 4.832 2.101 1.00 20.00 O HETATM 989 C2 ITP A 68 2.295 2.219 2.023 1.00 20.00 C HETATM 990 O2 ITP A 68 3.747 2.119 2.032 1.00 20.00 O HETATM 991 C3 ITP A 68 1.662 1.138 1.187 1.00 20.00 C HETATM 992 O3 ITP A 68 1.937 -0.107 1.765 1.00 20.00 O HETATM 993 C4 ITP A 68 2.101 1.195 -0.365 1.00 20.00 C HETATM 994 O4 ITP A 68 0.921 1.063 -1.141 1.00 20.00 O HETATM 995 C5 ITP A 68 2.690 2.519 -0.758 1.00 20.00 C HETATM 996 O5 ITP A 68 4.086 2.537 -0.291 1.00 20.00 O HETATM 997 C6 ITP A 68 1.953 3.705 -0.095 1.00 20.00 C HETATM 998 O6 ITP A 68 0.680 3.716 -0.637 1.00 20.00 O HETATM 999 P1 ITP A 68 3.090 6.036 1.383 1.00 20.00 P HETATM 1000 OP1 ITP A 68 4.099 5.440 0.505 1.00 20.00 O HETATM 1001 OP2 ITP A 68 3.740 6.845 2.448 1.00 20.00 O HETATM 1002 OP3 ITP A 68 1.887 6.689 0.769 1.00 20.00 O HETATM 1003 P3 ITP A 68 0.968 -0.788 2.748 1.00 20.00 P HETATM 1004 O10 ITP A 68 0.053 -1.312 1.822 1.00 20.00 O HETATM 1005 O11 ITP A 68 1.903 -1.647 3.449 1.00 20.00 O HETATM 1006 O12 ITP A 68 0.484 0.275 3.572 1.00 20.00 O HETATM 0 HO6 ITP A 68 0.734 3.912 -1.596 1.00 20.00 H new HETATM 0 HO5 ITP A 68 4.555 1.747 -0.632 1.00 20.00 H new HETATM 0 HO4 ITP A 68 0.840 0.140 -1.459 1.00 20.00 H new HETATM 0 HO2 ITP A 68 4.060 1.822 1.152 1.00 20.00 H new HETATM 0 H6 ITP A 68 2.537 4.609 -0.269 1.00 20.00 H new HETATM 0 H5 ITP A 68 2.605 2.629 -1.839 1.00 20.00 H new HETATM 0 H4 ITP A 68 2.841 0.411 -0.524 1.00 20.00 H new HETATM 0 H3 ITP A 68 0.585 1.303 1.179 1.00 20.00 H new HETATM 0 H2 ITP A 68 2.026 2.130 3.076 1.00 20.00 H new HETATM 0 H1 ITP A 68 0.725 3.399 1.736 1.00 20.00 H new