USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 494 hydrogens (10 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 61 ASN : amide:sc= -0.0054 K(o=-0.021,f=-1.6) USER MOD Set 1.2: A 64 GLN : amide:sc= -0.016 X(o=-0.021,f=-0.48) USER MOD Set 2.1: A 28 CYS SG : rot 175:sc= -0.646 USER MOD Set 2.2: A 56 CYS SG : rot -76:sc= -1.77! USER MOD Set 3.1: A 27 HIS : no HE2:sc= -6.98! C(o=-6.4!,f=-13!) USER MOD Set 3.2: A 68 ITP O5 : rot 111:sc= 0.587 USER MOD Set 4.1: A 13 MET CE :methyl -123:sc= -4.82! (180deg=-0.206) USER MOD Set 4.2: A 33 ASN : amide:sc= -5.03! C(o=-9.9!,f=-15!) USER MOD Single : A 1 ARG N :NH3+ 156:sc= 0.00575 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.177 K(o=-0.18,f=-1) USER MOD Single : A 10 GLN : amide:sc= -4.45! C(o=-4.4!,f=-3.9!) USER MOD Single : A 11 ASN : amide:sc= -2.92 K(o=-2.9,f=-0.49) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= -0.721 USER MOD Single : A 22 THR OG1 : rot 84:sc= 0.126 USER MOD Single : A 26 HIS : no HE2:sc= -5.6! C(o=-5.6!,f=-8.6!) USER MOD Single : A 30 GLN : amide:sc= -0.579 X(o=-0.58,f=-0.11) USER MOD Single : A 31 CYS SG : rot 99:sc= 0.754 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 170:sc= 0.261 (180deg=0.218) USER MOD Single : A 43 ASN : amide:sc= -3.36 X(o=-3.4,f=-3.2!) USER MOD Single : A 46 THR OG1 : rot 140:sc= -0.148 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot -140: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 68 ITP O2 : rot -80:sc= 0.816 USER MOD Single : A 68 ITP O4 : rot 105:sc= 1 USER MOD Single : A 68 ITP O6 : rot 166:sc= 1.94 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.687 -4.688 -2.950 1.00 0.00 N ATOM 2 CA ARG A 1 14.066 -5.851 -2.097 1.00 0.00 C ATOM 3 C ARG A 1 12.847 -6.361 -1.324 1.00 0.00 C ATOM 4 O ARG A 1 11.995 -5.597 -0.918 1.00 0.00 O ATOM 5 CB ARG A 1 15.123 -5.310 -1.134 1.00 0.00 C ATOM 6 CG ARG A 1 16.501 -5.834 -1.542 1.00 0.00 C ATOM 7 CD ARG A 1 16.985 -6.856 -0.512 1.00 0.00 C ATOM 8 NE ARG A 1 18.470 -6.823 -0.608 1.00 0.00 N ATOM 9 CZ ARG A 1 19.180 -7.788 -0.090 1.00 0.00 C ATOM 10 NH1 ARG A 1 19.238 -8.946 -0.688 1.00 0.00 N ATOM 11 NH2 ARG A 1 19.828 -7.594 1.027 1.00 0.00 N ATOM 0 H1 ARG A 1 14.529 -4.109 -3.142 1.00 0.00 H new ATOM 0 H2 ARG A 1 13.291 -5.031 -3.848 1.00 0.00 H new ATOM 0 H3 ARG A 1 12.976 -4.112 -2.456 1.00 0.00 H new ATOM 0 HA ARG A 1 14.441 -6.688 -2.686 1.00 0.00 H new ATOM 0 HB2 ARG A 1 15.118 -4.220 -1.147 1.00 0.00 H new ATOM 0 HB3 ARG A 1 14.893 -5.618 -0.114 1.00 0.00 H new ATOM 0 HG2 ARG A 1 16.449 -6.294 -2.529 1.00 0.00 H new ATOM 0 HG3 ARG A 1 17.210 -5.009 -1.611 1.00 0.00 H new ATOM 0 HD2 ARG A 1 16.648 -6.596 0.491 1.00 0.00 H new ATOM 0 HD3 ARG A 1 16.597 -7.851 -0.730 1.00 0.00 H new ATOM 0 HE ARG A 1 18.933 -6.046 -1.079 1.00 0.00 H new ATOM 0 HH11 ARG A 1 18.729 -9.096 -1.559 1.00 0.00 H new ATOM 0 HH12 ARG A 1 19.792 -9.701 -0.285 1.00 0.00 H new ATOM 0 HH21 ARG A 1 19.779 -6.689 1.494 1.00 0.00 H new ATOM 0 HH22 ARG A 1 20.383 -8.348 1.432 1.00 0.00 H new ATOM 27 N LYS A 2 12.759 -7.648 -1.119 1.00 0.00 N ATOM 28 CA LYS A 2 11.596 -8.209 -0.372 1.00 0.00 C ATOM 29 C LYS A 2 10.285 -7.818 -1.060 1.00 0.00 C ATOM 30 O LYS A 2 9.716 -8.583 -1.812 1.00 0.00 O ATOM 31 CB LYS A 2 11.675 -7.586 1.022 1.00 0.00 C ATOM 32 CG LYS A 2 12.958 -8.042 1.718 1.00 0.00 C ATOM 33 CD LYS A 2 12.835 -7.795 3.222 1.00 0.00 C ATOM 34 CE LYS A 2 12.912 -9.129 3.968 1.00 0.00 C ATOM 35 NZ LYS A 2 11.513 -9.637 3.989 1.00 0.00 N ATOM 0 H LYS A 2 13.442 -8.335 -1.437 1.00 0.00 H new ATOM 0 HA LYS A 2 11.622 -9.298 -0.332 1.00 0.00 H new ATOM 0 HB2 LYS A 2 11.657 -6.499 0.947 1.00 0.00 H new ATOM 0 HB3 LYS A 2 10.806 -7.879 1.612 1.00 0.00 H new ATOM 0 HG2 LYS A 2 13.133 -9.100 1.525 1.00 0.00 H new ATOM 0 HG3 LYS A 2 13.814 -7.499 1.318 1.00 0.00 H new ATOM 0 HD2 LYS A 2 13.632 -7.132 3.558 1.00 0.00 H new ATOM 0 HD3 LYS A 2 11.891 -7.297 3.443 1.00 0.00 H new ATOM 0 HE2 LYS A 2 13.578 -9.827 3.461 1.00 0.00 H new ATOM 0 HE3 LYS A 2 13.299 -8.995 4.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 11.483 -10.551 4.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 10.903 -8.955 4.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 11.174 -9.761 3.014 1.00 0.00 H new ATOM 49 N TRP A 3 9.801 -6.633 -0.807 1.00 0.00 N ATOM 50 CA TRP A 3 8.527 -6.196 -1.445 1.00 0.00 C ATOM 51 C TRP A 3 8.767 -4.955 -2.308 1.00 0.00 C ATOM 52 O TRP A 3 9.834 -4.372 -2.293 1.00 0.00 O ATOM 53 CB TRP A 3 7.593 -5.868 -0.280 1.00 0.00 C ATOM 54 CG TRP A 3 6.325 -6.648 -0.423 1.00 0.00 C ATOM 55 CD1 TRP A 3 5.087 -6.111 -0.508 1.00 0.00 C ATOM 56 CD2 TRP A 3 6.150 -8.093 -0.500 1.00 0.00 C ATOM 57 NE1 TRP A 3 4.163 -7.133 -0.634 1.00 0.00 N ATOM 58 CE2 TRP A 3 4.770 -8.374 -0.634 1.00 0.00 C ATOM 59 CE3 TRP A 3 7.047 -9.177 -0.468 1.00 0.00 C ATOM 60 CZ2 TRP A 3 4.296 -9.683 -0.731 1.00 0.00 C ATOM 61 CZ3 TRP A 3 6.574 -10.495 -0.565 1.00 0.00 C ATOM 62 CH2 TRP A 3 5.201 -10.747 -0.698 1.00 0.00 C ATOM 0 H TRP A 3 10.233 -5.948 -0.186 1.00 0.00 H new ATOM 0 HA TRP A 3 8.108 -6.961 -2.099 1.00 0.00 H new ATOM 0 HB2 TRP A 3 8.076 -6.110 0.667 1.00 0.00 H new ATOM 0 HB3 TRP A 3 7.376 -4.800 -0.264 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.857 -5.056 -0.482 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.157 -6.988 -0.717 1.00 0.00 H new ATOM 0 HE3 TRP A 3 8.107 -8.993 -0.368 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.237 -9.872 -0.831 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 7.271 -11.319 -0.537 1.00 0.00 H new ATOM 0 HH2 TRP A 3 4.843 -11.763 -0.775 1.00 0.00 H new ATOM 73 N ALA A 4 7.783 -4.546 -3.062 1.00 0.00 N ATOM 74 CA ALA A 4 7.953 -3.344 -3.928 1.00 0.00 C ATOM 75 C ALA A 4 7.846 -2.067 -3.093 1.00 0.00 C ATOM 76 O ALA A 4 6.822 -1.413 -3.070 1.00 0.00 O ATOM 77 CB ALA A 4 6.810 -3.419 -4.939 1.00 0.00 C ATOM 0 H ALA A 4 6.868 -4.993 -3.116 1.00 0.00 H new ATOM 0 HA ALA A 4 8.928 -3.323 -4.414 1.00 0.00 H new ATOM 0 HB1 ALA A 4 6.866 -2.566 -5.615 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.892 -4.342 -5.513 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.856 -3.403 -4.412 1.00 0.00 H new ATOM 83 N GLU A 5 8.894 -1.706 -2.409 1.00 0.00 N ATOM 84 CA GLU A 5 8.854 -0.469 -1.578 1.00 0.00 C ATOM 85 C GLU A 5 9.380 0.722 -2.382 1.00 0.00 C ATOM 86 O GLU A 5 8.628 1.453 -2.995 1.00 0.00 O ATOM 87 CB GLU A 5 9.775 -0.759 -0.393 1.00 0.00 C ATOM 88 CG GLU A 5 9.080 -1.722 0.570 1.00 0.00 C ATOM 89 CD GLU A 5 9.355 -1.289 2.010 1.00 0.00 C ATOM 90 OE1 GLU A 5 9.265 -0.102 2.277 1.00 0.00 O ATOM 91 OE2 GLU A 5 9.652 -2.150 2.821 1.00 0.00 O ATOM 0 H GLU A 5 9.778 -2.214 -2.389 1.00 0.00 H new ATOM 0 HA GLU A 5 7.843 -0.218 -1.258 1.00 0.00 H new ATOM 0 HB2 GLU A 5 10.712 -1.192 -0.744 1.00 0.00 H new ATOM 0 HB3 GLU A 5 10.026 0.169 0.122 1.00 0.00 H new ATOM 0 HG2 GLU A 5 8.007 -1.731 0.380 1.00 0.00 H new ATOM 0 HG3 GLU A 5 9.441 -2.738 0.409 1.00 0.00 H new ATOM 98 N ASP A 6 10.670 0.918 -2.385 1.00 0.00 N ATOM 99 CA ASP A 6 11.257 2.057 -3.149 1.00 0.00 C ATOM 100 C ASP A 6 12.768 1.862 -3.300 1.00 0.00 C ATOM 101 O ASP A 6 13.513 2.807 -3.467 1.00 0.00 O ATOM 102 CB ASP A 6 10.963 3.297 -2.303 1.00 0.00 C ATOM 103 CG ASP A 6 10.124 4.286 -3.114 1.00 0.00 C ATOM 104 OD1 ASP A 6 9.418 3.842 -4.006 1.00 0.00 O ATOM 105 OD2 ASP A 6 10.202 5.470 -2.832 1.00 0.00 O ATOM 0 H ASP A 6 11.346 0.337 -1.890 1.00 0.00 H new ATOM 0 HA ASP A 6 10.840 2.140 -4.153 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.431 3.012 -1.395 1.00 0.00 H new ATOM 0 HB3 ASP A 6 11.896 3.766 -1.991 1.00 0.00 H new ATOM 110 N ASN A 7 13.226 0.642 -3.232 1.00 0.00 N ATOM 111 CA ASN A 7 14.690 0.386 -3.360 1.00 0.00 C ATOM 112 C ASN A 7 15.187 0.763 -4.758 1.00 0.00 C ATOM 113 O ASN A 7 16.351 1.055 -4.952 1.00 0.00 O ATOM 114 CB ASN A 7 14.848 -1.117 -3.120 1.00 0.00 C ATOM 115 CG ASN A 7 15.996 -1.361 -2.138 1.00 0.00 C ATOM 116 OD1 ASN A 7 16.194 -0.596 -1.216 1.00 0.00 O ATOM 117 ND2 ASN A 7 16.764 -2.405 -2.297 1.00 0.00 N ATOM 0 H ASN A 7 12.651 -0.189 -3.093 1.00 0.00 H new ATOM 0 HA ASN A 7 15.272 0.979 -2.655 1.00 0.00 H new ATOM 0 HB2 ASN A 7 13.922 -1.532 -2.723 1.00 0.00 H new ATOM 0 HB3 ASN A 7 15.047 -1.627 -4.062 1.00 0.00 H new ATOM 0 HD21 ASN A 7 17.530 -2.578 -1.647 1.00 0.00 H new ATOM 0 HD22 ASN A 7 16.597 -3.047 -3.072 1.00 0.00 H new ATOM 124 N GLU A 8 14.324 0.753 -5.734 1.00 0.00 N ATOM 125 CA GLU A 8 14.769 1.105 -7.116 1.00 0.00 C ATOM 126 C GLU A 8 13.640 1.763 -7.928 1.00 0.00 C ATOM 127 O GLU A 8 13.889 2.399 -8.933 1.00 0.00 O ATOM 128 CB GLU A 8 15.169 -0.231 -7.746 1.00 0.00 C ATOM 129 CG GLU A 8 16.524 -0.082 -8.441 1.00 0.00 C ATOM 130 CD GLU A 8 16.787 -1.307 -9.322 1.00 0.00 C ATOM 131 OE1 GLU A 8 15.906 -2.147 -9.414 1.00 0.00 O ATOM 132 OE2 GLU A 8 17.863 -1.383 -9.890 1.00 0.00 O ATOM 0 H GLU A 8 13.336 0.518 -5.639 1.00 0.00 H new ATOM 0 HA GLU A 8 15.586 1.827 -7.101 1.00 0.00 H new ATOM 0 HB2 GLU A 8 15.224 -1.004 -6.980 1.00 0.00 H new ATOM 0 HB3 GLU A 8 14.413 -0.547 -8.464 1.00 0.00 H new ATOM 0 HG2 GLU A 8 16.535 0.824 -9.047 1.00 0.00 H new ATOM 0 HG3 GLU A 8 17.315 0.021 -7.699 1.00 0.00 H new ATOM 139 N VAL A 9 12.407 1.615 -7.519 1.00 0.00 N ATOM 140 CA VAL A 9 11.295 2.235 -8.300 1.00 0.00 C ATOM 141 C VAL A 9 11.141 3.718 -7.947 1.00 0.00 C ATOM 142 O VAL A 9 11.318 4.122 -6.814 1.00 0.00 O ATOM 143 CB VAL A 9 10.041 1.455 -7.903 1.00 0.00 C ATOM 144 CG1 VAL A 9 9.674 1.771 -6.452 1.00 0.00 C ATOM 145 CG2 VAL A 9 8.885 1.865 -8.818 1.00 0.00 C ATOM 0 H VAL A 9 12.123 1.097 -6.687 1.00 0.00 H new ATOM 0 HA VAL A 9 11.481 2.190 -9.373 1.00 0.00 H new ATOM 0 HB VAL A 9 10.231 0.386 -8.002 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.780 1.213 -6.173 1.00 0.00 H new ATOM 0 HG12 VAL A 9 10.498 1.486 -5.798 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.482 2.839 -6.350 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.987 1.312 -8.540 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.700 2.934 -8.713 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.143 1.641 -9.853 1.00 0.00 H new ATOM 155 N GLN A 10 10.809 4.531 -8.917 1.00 0.00 N ATOM 156 CA GLN A 10 10.641 5.993 -8.655 1.00 0.00 C ATOM 157 C GLN A 10 9.378 6.510 -9.351 1.00 0.00 C ATOM 158 O GLN A 10 9.145 7.701 -9.432 1.00 0.00 O ATOM 159 CB GLN A 10 11.889 6.645 -9.251 1.00 0.00 C ATOM 160 CG GLN A 10 12.756 7.214 -8.126 1.00 0.00 C ATOM 161 CD GLN A 10 12.929 6.159 -7.032 1.00 0.00 C ATOM 162 OE1 GLN A 10 12.415 6.309 -5.942 1.00 0.00 O ATOM 163 NE2 GLN A 10 13.637 5.092 -7.278 1.00 0.00 N ATOM 0 H GLN A 10 10.646 4.245 -9.882 1.00 0.00 H new ATOM 0 HA GLN A 10 10.533 6.216 -7.594 1.00 0.00 H new ATOM 0 HB2 GLN A 10 12.456 5.912 -9.826 1.00 0.00 H new ATOM 0 HB3 GLN A 10 11.603 7.439 -9.941 1.00 0.00 H new ATOM 0 HG2 GLN A 10 13.729 7.511 -8.517 1.00 0.00 H new ATOM 0 HG3 GLN A 10 12.292 8.109 -7.712 1.00 0.00 H new ATOM 0 HE21 GLN A 10 14.069 4.966 -8.194 1.00 0.00 H new ATOM 0 HE22 GLN A 10 13.759 4.383 -6.555 1.00 0.00 H new ATOM 172 N ASN A 11 8.563 5.624 -9.851 1.00 0.00 N ATOM 173 CA ASN A 11 7.315 6.061 -10.541 1.00 0.00 C ATOM 174 C ASN A 11 6.395 4.857 -10.767 1.00 0.00 C ATOM 175 O ASN A 11 6.844 3.732 -10.861 1.00 0.00 O ATOM 176 CB ASN A 11 7.786 6.652 -11.872 1.00 0.00 C ATOM 177 CG ASN A 11 8.140 5.524 -12.846 1.00 0.00 C ATOM 178 OD1 ASN A 11 9.147 4.863 -12.686 1.00 0.00 O ATOM 179 ND2 ASN A 11 7.347 5.275 -13.852 1.00 0.00 N ATOM 0 H ASN A 11 8.706 4.615 -9.812 1.00 0.00 H new ATOM 0 HA ASN A 11 6.745 6.787 -9.960 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.004 7.280 -12.298 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.655 7.290 -11.710 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.572 4.525 -14.505 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.502 5.831 -13.985 1.00 0.00 H new ATOM 186 N CYS A 12 5.112 5.080 -10.859 1.00 0.00 N ATOM 187 CA CYS A 12 4.178 3.940 -11.082 1.00 0.00 C ATOM 188 C CYS A 12 4.662 3.089 -12.258 1.00 0.00 C ATOM 189 O CYS A 12 5.299 3.579 -13.168 1.00 0.00 O ATOM 190 CB CYS A 12 2.834 4.598 -11.396 1.00 0.00 C ATOM 191 SG CYS A 12 1.707 3.376 -12.108 1.00 0.00 S ATOM 0 H CYS A 12 4.672 5.998 -10.790 1.00 0.00 H new ATOM 0 HA CYS A 12 4.111 3.273 -10.222 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.403 5.018 -10.487 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.977 5.424 -12.093 1.00 0.00 H new ATOM 197 N MET A 13 4.369 1.817 -12.245 1.00 0.00 N ATOM 198 CA MET A 13 4.816 0.942 -13.364 1.00 0.00 C ATOM 199 C MET A 13 3.816 1.019 -14.519 1.00 0.00 C ATOM 200 O MET A 13 4.189 1.032 -15.676 1.00 0.00 O ATOM 201 CB MET A 13 4.865 -0.466 -12.770 1.00 0.00 C ATOM 202 CG MET A 13 6.162 -0.633 -11.976 1.00 0.00 C ATOM 203 SD MET A 13 7.119 -2.005 -12.665 1.00 0.00 S ATOM 204 CE MET A 13 6.047 -3.338 -12.079 1.00 0.00 C ATOM 0 H MET A 13 3.841 1.348 -11.509 1.00 0.00 H new ATOM 0 HA MET A 13 5.784 1.239 -13.768 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.004 -0.630 -12.122 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.813 -1.211 -13.564 1.00 0.00 H new ATOM 0 HG2 MET A 13 6.746 0.287 -12.015 1.00 0.00 H new ATOM 0 HG3 MET A 13 5.937 -0.824 -10.927 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.627 -4.030 -11.469 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.238 -2.918 -11.481 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.628 -3.870 -12.933 1.00 0.00 H new ATOM 214 N ALA A 14 2.547 1.086 -14.216 1.00 0.00 N ATOM 215 CA ALA A 14 1.527 1.180 -15.300 1.00 0.00 C ATOM 216 C ALA A 14 1.464 2.619 -15.822 1.00 0.00 C ATOM 217 O ALA A 14 1.992 2.932 -16.871 1.00 0.00 O ATOM 218 CB ALA A 14 0.204 0.788 -14.642 1.00 0.00 C ATOM 0 H ALA A 14 2.173 1.080 -13.267 1.00 0.00 H new ATOM 0 HA ALA A 14 1.758 0.536 -16.148 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.597 0.834 -15.380 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.279 -0.226 -14.250 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.015 1.477 -13.826 1.00 0.00 H new ATOM 224 N CYS A 15 0.834 3.499 -15.093 1.00 0.00 N ATOM 225 CA CYS A 15 0.755 4.916 -15.545 1.00 0.00 C ATOM 226 C CYS A 15 2.156 5.408 -15.904 1.00 0.00 C ATOM 227 O CYS A 15 2.347 6.147 -16.850 1.00 0.00 O ATOM 228 CB CYS A 15 0.204 5.691 -14.346 1.00 0.00 C ATOM 229 SG CYS A 15 -1.599 5.545 -14.307 1.00 0.00 S ATOM 0 H CYS A 15 0.372 3.298 -14.206 1.00 0.00 H new ATOM 0 HA CYS A 15 0.125 5.043 -16.425 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.631 5.302 -13.421 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.493 6.740 -14.414 1.00 0.00 H new ATOM 235 N GLY A 16 3.135 4.990 -15.152 1.00 0.00 N ATOM 236 CA GLY A 16 4.535 5.416 -15.441 1.00 0.00 C ATOM 237 C GLY A 16 4.711 6.891 -15.079 1.00 0.00 C ATOM 238 O GLY A 16 5.473 7.603 -15.702 1.00 0.00 O ATOM 0 H GLY A 16 3.027 4.371 -14.348 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.236 4.806 -14.871 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.762 5.261 -16.496 1.00 0.00 H new ATOM 242 N LYS A 17 4.015 7.358 -14.079 1.00 0.00 N ATOM 243 CA LYS A 17 4.151 8.790 -13.688 1.00 0.00 C ATOM 244 C LYS A 17 5.254 8.961 -12.643 1.00 0.00 C ATOM 245 O LYS A 17 5.250 8.323 -11.609 1.00 0.00 O ATOM 246 CB LYS A 17 2.790 9.183 -13.108 1.00 0.00 C ATOM 247 CG LYS A 17 2.610 8.552 -11.727 1.00 0.00 C ATOM 248 CD LYS A 17 1.151 8.697 -11.285 1.00 0.00 C ATOM 249 CE LYS A 17 0.668 10.128 -11.552 1.00 0.00 C ATOM 250 NZ LYS A 17 -0.764 10.133 -11.142 1.00 0.00 N ATOM 0 H LYS A 17 3.361 6.813 -13.518 1.00 0.00 H new ATOM 0 HA LYS A 17 4.425 9.418 -14.536 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.716 10.268 -13.034 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.992 8.854 -13.774 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.889 7.499 -11.758 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.269 9.035 -11.006 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.526 7.986 -11.824 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.058 8.464 -10.224 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.245 10.853 -10.979 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.779 10.392 -12.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.166 11.080 -11.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.290 9.438 -11.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.838 9.885 -10.135 1.00 0.00 H new ATOM 264 N GLY A 18 6.197 9.825 -12.904 1.00 0.00 N ATOM 265 CA GLY A 18 7.297 10.046 -11.925 1.00 0.00 C ATOM 266 C GLY A 18 6.704 10.557 -10.613 1.00 0.00 C ATOM 267 O GLY A 18 6.409 11.727 -10.469 1.00 0.00 O ATOM 0 H GLY A 18 6.252 10.387 -13.753 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.841 9.117 -11.755 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.013 10.767 -12.320 1.00 0.00 H new ATOM 271 N PHE A 19 6.520 9.688 -9.656 1.00 0.00 N ATOM 272 CA PHE A 19 5.936 10.124 -8.355 1.00 0.00 C ATOM 273 C PHE A 19 6.524 11.468 -7.925 1.00 0.00 C ATOM 274 O PHE A 19 7.562 11.885 -8.400 1.00 0.00 O ATOM 275 CB PHE A 19 6.323 9.028 -7.363 1.00 0.00 C ATOM 276 CG PHE A 19 5.525 7.782 -7.658 1.00 0.00 C ATOM 277 CD1 PHE A 19 4.150 7.874 -7.908 1.00 0.00 C ATOM 278 CD2 PHE A 19 6.158 6.535 -7.682 1.00 0.00 C ATOM 279 CE1 PHE A 19 3.410 6.719 -8.181 1.00 0.00 C ATOM 280 CE2 PHE A 19 5.418 5.379 -7.954 1.00 0.00 C ATOM 281 CZ PHE A 19 4.044 5.471 -8.205 1.00 0.00 C ATOM 0 H PHE A 19 6.749 8.696 -9.719 1.00 0.00 H new ATOM 0 HA PHE A 19 4.856 10.261 -8.416 1.00 0.00 H new ATOM 0 HB2 PHE A 19 7.390 8.816 -7.436 1.00 0.00 H new ATOM 0 HB3 PHE A 19 6.133 9.362 -6.343 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.661 8.837 -7.890 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.219 6.464 -7.490 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.350 6.790 -8.373 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.907 4.416 -7.970 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.473 4.579 -8.417 1.00 0.00 H new ATOM 291 N SER A 20 5.865 12.150 -7.030 1.00 0.00 N ATOM 292 CA SER A 20 6.379 13.468 -6.568 1.00 0.00 C ATOM 293 C SER A 20 5.799 13.796 -5.192 1.00 0.00 C ATOM 294 O SER A 20 5.573 12.921 -4.380 1.00 0.00 O ATOM 295 CB SER A 20 5.888 14.474 -7.610 1.00 0.00 C ATOM 296 OG SER A 20 5.486 13.779 -8.785 1.00 0.00 O ATOM 0 H SER A 20 4.991 11.850 -6.598 1.00 0.00 H new ATOM 0 HA SER A 20 7.465 13.482 -6.473 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.053 15.049 -7.211 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.680 15.184 -7.847 1.00 0.00 H new ATOM 0 HG SER A 20 5.170 14.422 -9.453 1.00 0.00 H new ATOM 302 N VAL A 21 5.553 15.047 -4.923 1.00 0.00 N ATOM 303 CA VAL A 21 4.982 15.421 -3.599 1.00 0.00 C ATOM 304 C VAL A 21 3.453 15.407 -3.667 1.00 0.00 C ATOM 305 O VAL A 21 2.782 15.091 -2.704 1.00 0.00 O ATOM 306 CB VAL A 21 5.492 16.835 -3.329 1.00 0.00 C ATOM 307 CG1 VAL A 21 5.170 17.226 -1.886 1.00 0.00 C ATOM 308 CG2 VAL A 21 7.006 16.879 -3.541 1.00 0.00 C ATOM 0 H VAL A 21 5.722 15.825 -5.560 1.00 0.00 H new ATOM 0 HA VAL A 21 5.275 14.728 -2.811 1.00 0.00 H new ATOM 0 HB VAL A 21 5.008 17.533 -4.012 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.534 18.235 -1.693 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.091 17.193 -1.732 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.655 16.528 -1.203 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.371 17.888 -3.349 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.490 16.181 -2.857 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.238 16.599 -4.569 1.00 0.00 H new ATOM 318 N THR A 22 2.899 15.747 -4.796 1.00 0.00 N ATOM 319 CA THR A 22 1.414 15.754 -4.928 1.00 0.00 C ATOM 320 C THR A 22 0.908 14.361 -5.318 1.00 0.00 C ATOM 321 O THR A 22 -0.229 14.014 -5.071 1.00 0.00 O ATOM 322 CB THR A 22 1.109 16.765 -6.037 1.00 0.00 C ATOM 323 OG1 THR A 22 2.325 17.235 -6.606 1.00 0.00 O ATOM 324 CG2 THR A 22 0.328 17.943 -5.452 1.00 0.00 C ATOM 0 H THR A 22 3.410 16.021 -5.635 1.00 0.00 H new ATOM 0 HA THR A 22 0.923 16.021 -3.992 1.00 0.00 H new ATOM 0 HB THR A 22 0.513 16.282 -6.812 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.631 16.604 -7.290 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.111 18.663 -6.241 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.607 17.582 -5.022 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.923 18.424 -4.675 1.00 0.00 H new ATOM 332 N VAL A 23 1.742 13.561 -5.924 1.00 0.00 N ATOM 333 CA VAL A 23 1.301 12.193 -6.325 1.00 0.00 C ATOM 334 C VAL A 23 1.669 11.182 -5.238 1.00 0.00 C ATOM 335 O VAL A 23 2.456 11.464 -4.356 1.00 0.00 O ATOM 336 CB VAL A 23 2.059 11.891 -7.617 1.00 0.00 C ATOM 337 CG1 VAL A 23 1.510 10.607 -8.240 1.00 0.00 C ATOM 338 CG2 VAL A 23 1.878 13.050 -8.600 1.00 0.00 C ATOM 0 H VAL A 23 2.707 13.794 -6.159 1.00 0.00 H new ATOM 0 HA VAL A 23 0.222 12.132 -6.465 1.00 0.00 H new ATOM 0 HB VAL A 23 3.119 11.766 -7.395 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.050 10.390 -9.162 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.638 9.780 -7.542 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.450 10.734 -8.461 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.419 12.834 -9.521 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.818 13.176 -8.823 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.267 13.967 -8.157 1.00 0.00 H new ATOM 348 N ARG A 24 1.109 10.005 -5.295 1.00 0.00 N ATOM 349 CA ARG A 24 1.429 8.980 -4.262 1.00 0.00 C ATOM 350 C ARG A 24 2.022 7.731 -4.920 1.00 0.00 C ATOM 351 O ARG A 24 1.850 7.496 -6.100 1.00 0.00 O ATOM 352 CB ARG A 24 0.088 8.655 -3.600 1.00 0.00 C ATOM 353 CG ARG A 24 -0.552 9.945 -3.081 1.00 0.00 C ATOM 354 CD ARG A 24 0.359 10.583 -2.030 1.00 0.00 C ATOM 355 NE ARG A 24 0.309 9.653 -0.868 1.00 0.00 N ATOM 356 CZ ARG A 24 1.104 9.834 0.151 1.00 0.00 C ATOM 357 NH1 ARG A 24 2.089 10.687 0.068 1.00 0.00 N ATOM 358 NH2 ARG A 24 0.914 9.160 1.253 1.00 0.00 N ATOM 0 H ARG A 24 0.445 9.709 -6.011 1.00 0.00 H new ATOM 0 HA ARG A 24 2.165 9.335 -3.540 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.575 8.170 -4.317 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.236 7.954 -2.778 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.715 10.639 -3.905 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.529 9.730 -2.648 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.377 10.694 -2.404 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.010 11.578 -1.755 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.348 8.873 -0.869 1.00 0.00 H new ATOM 0 HH11 ARG A 24 2.237 11.212 -0.794 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.710 10.828 0.865 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.145 8.493 1.317 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.535 9.300 2.050 1.00 0.00 H new ATOM 372 N ARG A 25 2.723 6.930 -4.166 1.00 0.00 N ATOM 373 CA ARG A 25 3.330 5.698 -4.747 1.00 0.00 C ATOM 374 C ARG A 25 2.712 4.457 -4.106 1.00 0.00 C ATOM 375 O ARG A 25 2.970 4.151 -2.963 1.00 0.00 O ATOM 376 CB ARG A 25 4.821 5.794 -4.408 1.00 0.00 C ATOM 377 CG ARG A 25 5.512 4.447 -4.663 1.00 0.00 C ATOM 378 CD ARG A 25 6.628 4.241 -3.636 1.00 0.00 C ATOM 379 NE ARG A 25 5.937 4.196 -2.317 1.00 0.00 N ATOM 380 CZ ARG A 25 6.281 5.025 -1.369 1.00 0.00 C ATOM 381 NH1 ARG A 25 6.601 6.256 -1.663 1.00 0.00 N ATOM 382 NH2 ARG A 25 6.305 4.624 -0.127 1.00 0.00 N ATOM 0 H ARG A 25 2.902 7.075 -3.172 1.00 0.00 H new ATOM 0 HA ARG A 25 3.162 5.618 -5.821 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.289 6.571 -5.012 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.946 6.083 -3.364 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.787 3.636 -4.595 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.923 4.423 -5.672 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.174 3.317 -3.827 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.354 5.054 -3.674 1.00 0.00 H new ATOM 0 HE ARG A 25 5.194 3.516 -2.154 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.582 6.570 -2.633 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.870 6.904 -0.922 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.055 3.662 0.103 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.574 5.272 0.613 1.00 0.00 H new ATOM 396 N HIS A 26 1.907 3.736 -4.837 1.00 0.00 N ATOM 397 CA HIS A 26 1.288 2.506 -4.267 1.00 0.00 C ATOM 398 C HIS A 26 1.818 1.275 -5.005 1.00 0.00 C ATOM 399 O HIS A 26 2.410 1.385 -6.060 1.00 0.00 O ATOM 400 CB HIS A 26 -0.216 2.669 -4.498 1.00 0.00 C ATOM 401 CG HIS A 26 -0.695 3.933 -3.837 1.00 0.00 C ATOM 402 ND1 HIS A 26 -1.791 3.954 -2.990 1.00 0.00 N ATOM 403 CD2 HIS A 26 -0.241 5.227 -3.895 1.00 0.00 C ATOM 404 CE1 HIS A 26 -1.960 5.223 -2.575 1.00 0.00 C ATOM 405 NE2 HIS A 26 -1.041 6.041 -3.098 1.00 0.00 N ATOM 0 H HIS A 26 1.651 3.945 -5.802 1.00 0.00 H new ATOM 0 HA HIS A 26 1.518 2.374 -3.210 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.428 2.703 -5.567 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -0.751 1.810 -4.094 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -2.366 3.153 -2.728 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.608 5.563 -4.472 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.742 5.542 -1.902 1.00 0.00 H new ATOM 413 N HIS A 27 1.617 0.103 -4.466 1.00 0.00 N ATOM 414 CA HIS A 27 2.121 -1.117 -5.159 1.00 0.00 C ATOM 415 C HIS A 27 1.167 -2.293 -4.946 1.00 0.00 C ATOM 416 O HIS A 27 0.558 -2.434 -3.903 1.00 0.00 O ATOM 417 CB HIS A 27 3.485 -1.403 -4.527 1.00 0.00 C ATOM 418 CG HIS A 27 3.370 -1.365 -3.029 1.00 0.00 C ATOM 419 ND1 HIS A 27 2.436 -2.123 -2.340 1.00 0.00 N ATOM 420 CD2 HIS A 27 4.072 -0.673 -2.072 1.00 0.00 C ATOM 421 CE1 HIS A 27 2.599 -1.873 -1.029 1.00 0.00 C ATOM 422 NE2 HIS A 27 3.584 -0.996 -0.810 1.00 0.00 N ATOM 0 H HIS A 27 1.131 -0.062 -3.585 1.00 0.00 H new ATOM 0 HA HIS A 27 2.196 -0.971 -6.237 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.847 -2.379 -4.848 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.214 -0.666 -4.864 1.00 0.00 H new ATOM 0 HD1 HIS A 27 1.750 -2.755 -2.752 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.879 0.017 -2.269 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.006 -2.326 -0.248 1.00 0.00 H new ATOM 430 N CYS A 28 1.032 -3.143 -5.929 1.00 0.00 N ATOM 431 CA CYS A 28 0.119 -4.312 -5.785 1.00 0.00 C ATOM 432 C CYS A 28 0.698 -5.308 -4.779 1.00 0.00 C ATOM 433 O CYS A 28 1.837 -5.720 -4.887 1.00 0.00 O ATOM 434 CB CYS A 28 0.047 -4.934 -7.178 1.00 0.00 C ATOM 435 SG CYS A 28 -0.876 -6.488 -7.097 1.00 0.00 S ATOM 0 H CYS A 28 1.515 -3.078 -6.825 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.867 -4.026 -5.418 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.438 -4.246 -7.871 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.052 -5.115 -7.560 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.033 -6.963 -8.297 1.00 0.00 H new ATOM 441 N ARG A 29 -0.078 -5.685 -3.800 1.00 0.00 N ATOM 442 CA ARG A 29 0.417 -6.646 -2.772 1.00 0.00 C ATOM 443 C ARG A 29 0.606 -8.039 -3.377 1.00 0.00 C ATOM 444 O ARG A 29 1.348 -8.852 -2.863 1.00 0.00 O ATOM 445 CB ARG A 29 -0.677 -6.676 -1.705 1.00 0.00 C ATOM 446 CG ARG A 29 -0.276 -5.780 -0.534 1.00 0.00 C ATOM 447 CD ARG A 29 -1.106 -4.496 -0.570 1.00 0.00 C ATOM 448 NE ARG A 29 -0.847 -3.839 0.740 1.00 0.00 N ATOM 449 CZ ARG A 29 -1.360 -4.335 1.834 1.00 0.00 C ATOM 450 NH1 ARG A 29 -2.161 -5.365 1.777 1.00 0.00 N ATOM 451 NH2 ARG A 29 -1.070 -3.800 2.987 1.00 0.00 N ATOM 0 H ARG A 29 -1.038 -5.368 -3.667 1.00 0.00 H new ATOM 0 HA ARG A 29 1.384 -6.347 -2.368 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.622 -6.336 -2.129 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.832 -7.697 -1.358 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -0.435 -6.303 0.409 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.786 -5.541 -0.591 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.808 -3.855 -1.400 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.166 -4.714 -0.701 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.268 -3.000 0.784 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -2.388 -5.785 0.876 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.559 -5.749 2.634 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.444 -2.996 3.033 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.469 -4.185 3.843 1.00 0.00 H new ATOM 465 N GLN A 30 -0.060 -8.328 -4.461 1.00 0.00 N ATOM 466 CA GLN A 30 0.092 -9.675 -5.078 1.00 0.00 C ATOM 467 C GLN A 30 1.351 -9.717 -5.950 1.00 0.00 C ATOM 468 O GLN A 30 2.348 -10.312 -5.589 1.00 0.00 O ATOM 469 CB GLN A 30 -1.165 -9.877 -5.923 1.00 0.00 C ATOM 470 CG GLN A 30 -1.802 -11.219 -5.554 1.00 0.00 C ATOM 471 CD GLN A 30 -2.573 -11.773 -6.750 1.00 0.00 C ATOM 472 OE1 GLN A 30 -1.990 -12.118 -7.758 1.00 0.00 O ATOM 473 NE2 GLN A 30 -3.872 -11.878 -6.677 1.00 0.00 N ATOM 0 H GLN A 30 -0.698 -7.695 -4.943 1.00 0.00 H new ATOM 0 HA GLN A 30 0.201 -10.461 -4.331 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.871 -9.065 -5.749 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.913 -9.859 -6.983 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.031 -11.926 -5.248 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.473 -11.092 -4.705 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.360 -11.588 -5.830 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.399 -12.250 -7.467 1.00 0.00 H new ATOM 482 N CYS A 31 1.315 -9.086 -7.091 1.00 0.00 N ATOM 483 CA CYS A 31 2.513 -9.085 -7.979 1.00 0.00 C ATOM 484 C CYS A 31 3.633 -8.252 -7.352 1.00 0.00 C ATOM 485 O CYS A 31 4.795 -8.424 -7.661 1.00 0.00 O ATOM 486 CB CYS A 31 2.038 -8.440 -9.282 1.00 0.00 C ATOM 487 SG CYS A 31 0.893 -9.555 -10.130 1.00 0.00 S ATOM 0 H CYS A 31 0.509 -8.572 -7.447 1.00 0.00 H new ATOM 0 HA CYS A 31 2.910 -10.088 -8.138 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.547 -7.490 -9.071 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.892 -8.222 -9.924 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.330 -9.194 -9.879 1.00 0.00 H new ATOM 493 N GLY A 32 3.291 -7.339 -6.483 1.00 0.00 N ATOM 494 CA GLY A 32 4.337 -6.487 -5.852 1.00 0.00 C ATOM 495 C GLY A 32 4.755 -5.416 -6.855 1.00 0.00 C ATOM 496 O GLY A 32 5.899 -5.011 -6.914 1.00 0.00 O ATOM 0 H GLY A 32 2.335 -7.147 -6.184 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.952 -6.025 -4.942 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.196 -7.092 -5.563 1.00 0.00 H new ATOM 500 N ASN A 33 3.827 -4.962 -7.651 1.00 0.00 N ATOM 501 CA ASN A 33 4.155 -3.920 -8.670 1.00 0.00 C ATOM 502 C ASN A 33 4.032 -2.522 -8.062 1.00 0.00 C ATOM 503 O ASN A 33 3.571 -2.358 -6.952 1.00 0.00 O ATOM 504 CB ASN A 33 3.111 -4.109 -9.773 1.00 0.00 C ATOM 505 CG ASN A 33 3.736 -4.853 -10.954 1.00 0.00 C ATOM 506 OD1 ASN A 33 3.689 -4.385 -12.073 1.00 0.00 O ATOM 507 ND2 ASN A 33 4.322 -6.001 -10.752 1.00 0.00 N ATOM 0 H ASN A 33 2.854 -5.267 -7.641 1.00 0.00 H new ATOM 0 HA ASN A 33 5.175 -4.017 -9.043 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.259 -4.669 -9.388 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.734 -3.140 -10.100 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.740 -6.505 -11.534 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.362 -6.395 -9.812 1.00 0.00 H new ATOM 514 N ILE A 34 4.429 -1.507 -8.787 1.00 0.00 N ATOM 515 CA ILE A 34 4.314 -0.122 -8.248 1.00 0.00 C ATOM 516 C ILE A 34 3.251 0.643 -9.037 1.00 0.00 C ATOM 517 O ILE A 34 3.435 0.962 -10.192 1.00 0.00 O ATOM 518 CB ILE A 34 5.689 0.516 -8.450 1.00 0.00 C ATOM 519 CG1 ILE A 34 6.709 -0.153 -7.520 1.00 0.00 C ATOM 520 CG2 ILE A 34 5.602 2.011 -8.130 1.00 0.00 C ATOM 521 CD1 ILE A 34 6.513 0.348 -6.086 1.00 0.00 C ATOM 0 H ILE A 34 4.826 -1.579 -9.724 1.00 0.00 H new ATOM 0 HA ILE A 34 4.022 -0.110 -7.198 1.00 0.00 H new ATOM 0 HB ILE A 34 6.007 0.382 -9.484 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.591 -1.236 -7.556 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.722 0.069 -7.857 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.580 2.471 -8.272 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.878 2.484 -8.794 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.286 2.144 -7.095 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.240 -0.131 -5.431 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.653 1.428 -6.056 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.505 0.104 -5.750 1.00 0.00 H new ATOM 533 N PHE A 35 2.139 0.932 -8.427 1.00 0.00 N ATOM 534 CA PHE A 35 1.066 1.668 -9.152 1.00 0.00 C ATOM 535 C PHE A 35 0.750 2.983 -8.440 1.00 0.00 C ATOM 536 O PHE A 35 0.863 3.086 -7.234 1.00 0.00 O ATOM 537 CB PHE A 35 -0.141 0.734 -9.108 1.00 0.00 C ATOM 538 CG PHE A 35 0.169 -0.525 -9.883 1.00 0.00 C ATOM 539 CD1 PHE A 35 0.527 -0.449 -11.234 1.00 0.00 C ATOM 540 CD2 PHE A 35 0.097 -1.770 -9.247 1.00 0.00 C ATOM 541 CE1 PHE A 35 0.813 -1.620 -11.949 1.00 0.00 C ATOM 542 CE2 PHE A 35 0.381 -2.940 -9.963 1.00 0.00 C ATOM 543 CZ PHE A 35 0.739 -2.865 -11.314 1.00 0.00 C ATOM 0 H PHE A 35 1.925 0.692 -7.459 1.00 0.00 H new ATOM 0 HA PHE A 35 1.354 1.923 -10.172 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.386 0.487 -8.075 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -1.014 1.230 -9.533 1.00 0.00 H new ATOM 0 HD1 PHE A 35 0.583 0.511 -11.725 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.178 -1.828 -8.204 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.091 -1.562 -12.991 1.00 0.00 H new ATOM 0 HE2 PHE A 35 0.324 -3.900 -9.472 1.00 0.00 H new ATOM 0 HZ PHE A 35 0.958 -3.767 -11.866 1.00 0.00 H new ATOM 553 N CYS A 36 0.344 3.988 -9.167 1.00 0.00 N ATOM 554 CA CYS A 36 0.015 5.279 -8.505 1.00 0.00 C ATOM 555 C CYS A 36 -1.381 5.183 -7.885 1.00 0.00 C ATOM 556 O CYS A 36 -2.093 4.223 -8.097 1.00 0.00 O ATOM 557 CB CYS A 36 0.062 6.339 -9.608 1.00 0.00 C ATOM 558 SG CYS A 36 -1.171 5.969 -10.878 1.00 0.00 S ATOM 0 H CYS A 36 0.227 3.971 -10.180 1.00 0.00 H new ATOM 0 HA CYS A 36 0.710 5.530 -7.704 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.126 7.325 -9.184 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.057 6.368 -10.053 1.00 0.00 H new ATOM 564 N ALA A 37 -1.774 6.156 -7.112 1.00 0.00 N ATOM 565 CA ALA A 37 -3.122 6.101 -6.471 1.00 0.00 C ATOM 566 C ALA A 37 -4.216 5.793 -7.502 1.00 0.00 C ATOM 567 O ALA A 37 -5.313 5.406 -7.150 1.00 0.00 O ATOM 568 CB ALA A 37 -3.330 7.493 -5.874 1.00 0.00 C ATOM 0 H ALA A 37 -1.223 6.987 -6.895 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.178 5.312 -5.721 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.302 7.537 -5.382 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.545 7.697 -5.146 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.291 8.239 -6.668 1.00 0.00 H new ATOM 574 N GLU A 38 -3.938 5.972 -8.765 1.00 0.00 N ATOM 575 CA GLU A 38 -4.979 5.699 -9.802 1.00 0.00 C ATOM 576 C GLU A 38 -4.911 4.242 -10.277 1.00 0.00 C ATOM 577 O GLU A 38 -5.917 3.572 -10.391 1.00 0.00 O ATOM 578 CB GLU A 38 -4.653 6.656 -10.949 1.00 0.00 C ATOM 579 CG GLU A 38 -5.346 7.997 -10.701 1.00 0.00 C ATOM 580 CD GLU A 38 -4.374 9.139 -11.000 1.00 0.00 C ATOM 581 OE1 GLU A 38 -3.600 9.480 -10.119 1.00 0.00 O ATOM 582 OE2 GLU A 38 -4.416 9.654 -12.105 1.00 0.00 O ATOM 0 H GLU A 38 -3.039 6.294 -9.124 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.987 5.848 -9.415 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.575 6.799 -11.023 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.984 6.232 -11.897 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.230 8.083 -11.333 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.686 8.057 -9.667 1.00 0.00 H new ATOM 589 N CYS A 39 -3.737 3.747 -10.560 1.00 0.00 N ATOM 590 CA CYS A 39 -3.620 2.337 -11.029 1.00 0.00 C ATOM 591 C CYS A 39 -3.982 1.375 -9.896 1.00 0.00 C ATOM 592 O CYS A 39 -4.657 0.384 -10.103 1.00 0.00 O ATOM 593 CB CYS A 39 -2.158 2.169 -11.438 1.00 0.00 C ATOM 594 SG CYS A 39 -2.005 2.411 -13.224 1.00 0.00 S ATOM 0 H CYS A 39 -2.856 4.256 -10.487 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.295 2.119 -11.857 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.535 2.889 -10.907 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.803 1.176 -11.162 1.00 0.00 H new ATOM 600 N SER A 40 -3.545 1.662 -8.701 1.00 0.00 N ATOM 601 CA SER A 40 -3.871 0.766 -7.554 1.00 0.00 C ATOM 602 C SER A 40 -5.178 1.213 -6.895 1.00 0.00 C ATOM 603 O SER A 40 -5.415 0.965 -5.729 1.00 0.00 O ATOM 604 CB SER A 40 -2.704 0.916 -6.583 1.00 0.00 C ATOM 605 OG SER A 40 -2.480 -0.326 -5.929 1.00 0.00 O ATOM 0 H SER A 40 -2.977 2.477 -8.468 1.00 0.00 H new ATOM 0 HA SER A 40 -4.006 -0.270 -7.866 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.807 1.226 -7.119 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.922 1.693 -5.850 1.00 0.00 H new ATOM 0 HG SER A 40 -1.730 -0.236 -5.305 1.00 0.00 H new ATOM 611 N ALA A 41 -6.024 1.877 -7.631 1.00 0.00 N ATOM 612 CA ALA A 41 -7.314 2.350 -7.049 1.00 0.00 C ATOM 613 C ALA A 41 -8.344 1.210 -7.013 1.00 0.00 C ATOM 614 O ALA A 41 -9.497 1.395 -7.348 1.00 0.00 O ATOM 615 CB ALA A 41 -7.773 3.469 -7.983 1.00 0.00 C ATOM 0 H ALA A 41 -5.879 2.114 -8.612 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.202 2.693 -6.021 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.720 3.875 -7.627 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.023 4.259 -8.000 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.905 3.072 -8.990 1.00 0.00 H new ATOM 621 N LYS A 42 -7.937 0.036 -6.602 1.00 0.00 N ATOM 622 CA LYS A 42 -8.889 -1.114 -6.535 1.00 0.00 C ATOM 623 C LYS A 42 -8.510 -2.038 -5.371 1.00 0.00 C ATOM 624 O LYS A 42 -7.387 -2.039 -4.907 1.00 0.00 O ATOM 625 CB LYS A 42 -8.732 -1.849 -7.868 1.00 0.00 C ATOM 626 CG LYS A 42 -9.721 -1.278 -8.884 1.00 0.00 C ATOM 627 CD LYS A 42 -10.209 -2.400 -9.806 1.00 0.00 C ATOM 628 CE LYS A 42 -11.664 -2.142 -10.208 1.00 0.00 C ATOM 629 NZ LYS A 42 -11.598 -1.105 -11.278 1.00 0.00 N ATOM 0 H LYS A 42 -6.983 -0.176 -6.309 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.916 -0.788 -6.372 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.712 -1.741 -8.237 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.910 -2.916 -7.731 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -10.566 -0.823 -8.368 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -9.244 -0.492 -9.470 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -9.580 -2.453 -10.695 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -10.127 -3.362 -9.300 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -12.139 -3.053 -10.572 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -12.251 -1.794 -9.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.534 -1.001 -11.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -11.307 -0.197 -10.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -10.906 -1.394 -11.999 1.00 0.00 H new ATOM 643 N ASN A 43 -9.437 -2.825 -4.899 1.00 0.00 N ATOM 644 CA ASN A 43 -9.125 -3.746 -3.770 1.00 0.00 C ATOM 645 C ASN A 43 -9.936 -5.035 -3.902 1.00 0.00 C ATOM 646 O ASN A 43 -11.059 -5.027 -4.364 1.00 0.00 O ATOM 647 CB ASN A 43 -9.540 -2.986 -2.512 1.00 0.00 C ATOM 648 CG ASN A 43 -8.307 -2.726 -1.645 1.00 0.00 C ATOM 649 OD1 ASN A 43 -8.054 -3.440 -0.695 1.00 0.00 O ATOM 650 ND2 ASN A 43 -7.522 -1.725 -1.934 1.00 0.00 N ATOM 0 H ASN A 43 -10.395 -2.870 -5.245 1.00 0.00 H new ATOM 0 HA ASN A 43 -8.073 -4.029 -3.749 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -10.013 -2.042 -2.783 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -10.277 -3.562 -1.952 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.697 -1.542 -1.363 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -7.733 -1.125 -2.731 1.00 0.00 H new ATOM 657 N ALA A 44 -9.380 -6.141 -3.496 1.00 0.00 N ATOM 658 CA ALA A 44 -10.127 -7.426 -3.596 1.00 0.00 C ATOM 659 C ALA A 44 -9.799 -8.319 -2.401 1.00 0.00 C ATOM 660 O ALA A 44 -8.650 -8.562 -2.089 1.00 0.00 O ATOM 661 CB ALA A 44 -9.645 -8.070 -4.896 1.00 0.00 C ATOM 0 H ALA A 44 -8.443 -6.212 -3.100 1.00 0.00 H new ATOM 0 HA ALA A 44 -11.207 -7.276 -3.595 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.152 -9.024 -5.039 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -9.870 -7.410 -5.734 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -8.569 -8.236 -4.843 1.00 0.00 H new ATOM 667 N LEU A 45 -10.802 -8.805 -1.730 1.00 0.00 N ATOM 668 CA LEU A 45 -10.558 -9.681 -0.551 1.00 0.00 C ATOM 669 C LEU A 45 -10.206 -11.098 -1.004 1.00 0.00 C ATOM 670 O LEU A 45 -10.610 -11.542 -2.060 1.00 0.00 O ATOM 671 CB LEU A 45 -11.877 -9.675 0.215 1.00 0.00 C ATOM 672 CG LEU A 45 -11.673 -10.320 1.582 1.00 0.00 C ATOM 673 CD1 LEU A 45 -12.502 -9.568 2.619 1.00 0.00 C ATOM 674 CD2 LEU A 45 -12.123 -11.781 1.529 1.00 0.00 C ATOM 0 H LEU A 45 -11.784 -8.634 -1.947 1.00 0.00 H new ATOM 0 HA LEU A 45 -9.726 -9.332 0.060 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -12.237 -8.653 0.333 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -12.638 -10.218 -0.345 1.00 0.00 H new ATOM 0 HG LEU A 45 -10.619 -10.277 1.855 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -12.360 -10.025 3.599 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -12.183 -8.526 2.654 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -13.556 -9.615 2.346 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -11.977 -12.242 2.506 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -13.178 -11.827 1.260 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -11.535 -12.316 0.784 1.00 0.00 H new ATOM 686 N THR A 46 -9.456 -11.814 -0.213 1.00 0.00 N ATOM 687 CA THR A 46 -9.081 -13.204 -0.601 1.00 0.00 C ATOM 688 C THR A 46 -9.120 -14.129 0.614 1.00 0.00 C ATOM 689 O THR A 46 -9.001 -13.690 1.741 1.00 0.00 O ATOM 690 CB THR A 46 -7.652 -13.130 -1.166 1.00 0.00 C ATOM 691 OG1 THR A 46 -6.941 -14.301 -0.786 1.00 0.00 O ATOM 692 CG2 THR A 46 -6.911 -11.897 -0.631 1.00 0.00 C ATOM 0 H THR A 46 -9.087 -11.498 0.684 1.00 0.00 H new ATOM 0 HA THR A 46 -9.778 -13.605 -1.337 1.00 0.00 H new ATOM 0 HB THR A 46 -7.712 -13.054 -2.252 1.00 0.00 H new ATOM 0 HG1 THR A 46 -6.387 -14.605 -1.535 1.00 0.00 H new ATOM 0 HG21 THR A 46 -5.904 -11.869 -1.046 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.449 -10.995 -0.922 1.00 0.00 H new ATOM 0 HG23 THR A 46 -6.854 -11.950 0.456 1.00 0.00 H new ATOM 700 N PRO A 47 -9.278 -15.390 0.327 1.00 0.00 N ATOM 701 CA PRO A 47 -9.327 -16.426 1.391 1.00 0.00 C ATOM 702 C PRO A 47 -7.953 -16.571 2.049 1.00 0.00 C ATOM 703 O PRO A 47 -7.812 -17.180 3.092 1.00 0.00 O ATOM 704 CB PRO A 47 -9.698 -17.697 0.625 1.00 0.00 C ATOM 705 CG PRO A 47 -9.245 -17.438 -0.777 1.00 0.00 C ATOM 706 CD PRO A 47 -9.424 -15.967 -1.011 1.00 0.00 C ATOM 0 HA PRO A 47 -10.028 -16.193 2.193 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -9.203 -18.572 1.046 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -10.771 -17.886 0.667 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.203 -17.729 -0.909 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -9.831 -18.019 -1.489 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -8.676 -15.576 -1.701 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.401 -15.744 -1.440 1.00 0.00 H new ATOM 714 N SER A 48 -6.938 -16.020 1.441 1.00 0.00 N ATOM 715 CA SER A 48 -5.566 -16.126 2.016 1.00 0.00 C ATOM 716 C SER A 48 -5.338 -15.046 3.076 1.00 0.00 C ATOM 717 O SER A 48 -4.600 -15.239 4.021 1.00 0.00 O ATOM 718 CB SER A 48 -4.631 -15.909 0.829 1.00 0.00 C ATOM 719 OG SER A 48 -3.885 -17.095 0.595 1.00 0.00 O ATOM 0 H SER A 48 -7.000 -15.498 0.567 1.00 0.00 H new ATOM 0 HA SER A 48 -5.401 -17.085 2.507 1.00 0.00 H new ATOM 0 HB2 SER A 48 -5.207 -15.647 -0.059 1.00 0.00 H new ATOM 0 HB3 SER A 48 -3.957 -15.076 1.030 1.00 0.00 H new ATOM 0 HG SER A 48 -3.285 -16.959 -0.168 1.00 0.00 H new ATOM 725 N SER A 49 -5.957 -13.907 2.926 1.00 0.00 N ATOM 726 CA SER A 49 -5.760 -12.818 3.926 1.00 0.00 C ATOM 727 C SER A 49 -7.043 -12.597 4.733 1.00 0.00 C ATOM 728 O SER A 49 -7.054 -11.880 5.715 1.00 0.00 O ATOM 729 CB SER A 49 -5.424 -11.580 3.099 1.00 0.00 C ATOM 730 OG SER A 49 -4.218 -11.807 2.380 1.00 0.00 O ATOM 0 H SER A 49 -6.589 -13.683 2.157 1.00 0.00 H new ATOM 0 HA SER A 49 -4.975 -13.054 4.644 1.00 0.00 H new ATOM 0 HB2 SER A 49 -6.237 -11.359 2.407 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.315 -10.713 3.750 1.00 0.00 H new ATOM 0 HG SER A 49 -3.674 -10.992 2.387 1.00 0.00 H new ATOM 736 N LYS A 50 -8.120 -13.211 4.331 1.00 0.00 N ATOM 737 CA LYS A 50 -9.399 -13.040 5.078 1.00 0.00 C ATOM 738 C LYS A 50 -9.787 -11.559 5.136 1.00 0.00 C ATOM 739 O LYS A 50 -10.605 -11.152 5.937 1.00 0.00 O ATOM 740 CB LYS A 50 -9.114 -13.579 6.480 1.00 0.00 C ATOM 741 CG LYS A 50 -8.525 -14.988 6.377 1.00 0.00 C ATOM 742 CD LYS A 50 -7.515 -15.200 7.506 1.00 0.00 C ATOM 743 CE LYS A 50 -6.630 -16.405 7.184 1.00 0.00 C ATOM 744 NZ LYS A 50 -5.324 -16.105 7.835 1.00 0.00 N ATOM 0 H LYS A 50 -8.171 -13.824 3.517 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.228 -13.564 4.602 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -8.419 -12.920 7.000 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -10.032 -13.600 7.067 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -9.319 -15.732 6.440 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -8.040 -15.122 5.410 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.901 -14.308 7.630 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -8.037 -15.361 8.449 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.062 -17.328 7.572 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.515 -16.534 6.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -4.661 -16.887 7.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -4.934 -15.225 7.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -5.464 -15.994 8.859 1.00 0.00 H new ATOM 758 N LYS A 51 -9.207 -10.751 4.291 1.00 0.00 N ATOM 759 CA LYS A 51 -9.542 -9.299 4.295 1.00 0.00 C ATOM 760 C LYS A 51 -9.251 -8.694 2.918 1.00 0.00 C ATOM 761 O LYS A 51 -8.585 -9.300 2.103 1.00 0.00 O ATOM 762 CB LYS A 51 -8.640 -8.684 5.368 1.00 0.00 C ATOM 763 CG LYS A 51 -7.175 -8.784 4.937 1.00 0.00 C ATOM 764 CD LYS A 51 -6.322 -7.881 5.831 1.00 0.00 C ATOM 765 CE LYS A 51 -5.384 -7.035 4.964 1.00 0.00 C ATOM 766 NZ LYS A 51 -4.033 -7.209 5.571 1.00 0.00 N ATOM 0 H LYS A 51 -8.515 -11.034 3.597 1.00 0.00 H new ATOM 0 HA LYS A 51 -10.595 -9.113 4.505 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.911 -7.640 5.528 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.785 -9.200 6.317 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.832 -9.816 5.010 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.070 -8.486 3.894 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -6.964 -7.233 6.428 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -5.742 -8.486 6.528 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -5.396 -7.370 3.927 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -5.685 -5.987 4.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -3.336 -6.658 5.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -4.049 -6.875 6.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -3.770 -8.215 5.551 1.00 0.00 H new ATOM 780 N PRO A 52 -9.776 -7.516 2.700 1.00 0.00 N ATOM 781 CA PRO A 52 -9.581 -6.825 1.402 1.00 0.00 C ATOM 782 C PRO A 52 -8.162 -6.265 1.286 1.00 0.00 C ATOM 783 O PRO A 52 -7.815 -5.292 1.924 1.00 0.00 O ATOM 784 CB PRO A 52 -10.601 -5.691 1.443 1.00 0.00 C ATOM 785 CG PRO A 52 -10.836 -5.430 2.897 1.00 0.00 C ATOM 786 CD PRO A 52 -10.590 -6.724 3.630 1.00 0.00 C ATOM 0 HA PRO A 52 -9.713 -7.490 0.548 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -10.222 -4.802 0.939 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -11.525 -5.974 0.939 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -10.168 -4.649 3.260 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -11.855 -5.081 3.065 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -10.068 -6.555 4.572 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -11.525 -7.230 3.870 1.00 0.00 H new ATOM 794 N VAL A 53 -7.344 -6.862 0.463 1.00 0.00 N ATOM 795 CA VAL A 53 -5.952 -6.346 0.298 1.00 0.00 C ATOM 796 C VAL A 53 -5.889 -5.386 -0.894 1.00 0.00 C ATOM 797 O VAL A 53 -6.809 -5.301 -1.683 1.00 0.00 O ATOM 798 CB VAL A 53 -5.082 -7.579 0.046 1.00 0.00 C ATOM 799 CG1 VAL A 53 -5.221 -8.549 1.221 1.00 0.00 C ATOM 800 CG2 VAL A 53 -5.528 -8.272 -1.245 1.00 0.00 C ATOM 0 H VAL A 53 -7.576 -7.680 -0.100 1.00 0.00 H new ATOM 0 HA VAL A 53 -5.613 -5.794 1.174 1.00 0.00 H new ATOM 0 HB VAL A 53 -4.041 -7.272 -0.052 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.602 -9.428 1.042 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -4.898 -8.058 2.139 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -6.263 -8.854 1.320 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -4.906 -9.150 -1.421 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.570 -8.579 -1.152 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -5.426 -7.582 -2.082 1.00 0.00 H new ATOM 810 N ARG A 54 -4.814 -4.657 -1.027 1.00 0.00 N ATOM 811 CA ARG A 54 -4.701 -3.697 -2.163 1.00 0.00 C ATOM 812 C ARG A 54 -4.060 -4.372 -3.377 1.00 0.00 C ATOM 813 O ARG A 54 -3.057 -5.048 -3.271 1.00 0.00 O ATOM 814 CB ARG A 54 -3.807 -2.569 -1.646 1.00 0.00 C ATOM 815 CG ARG A 54 -4.419 -1.220 -2.024 1.00 0.00 C ATOM 816 CD ARG A 54 -3.304 -0.224 -2.349 1.00 0.00 C ATOM 817 NE ARG A 54 -3.337 0.765 -1.237 1.00 0.00 N ATOM 818 CZ ARG A 54 -2.407 0.750 -0.321 1.00 0.00 C ATOM 819 NH1 ARG A 54 -1.921 -0.387 0.094 1.00 0.00 N ATOM 820 NH2 ARG A 54 -1.967 1.872 0.180 1.00 0.00 N ATOM 0 H ARG A 54 -4.010 -4.684 -0.399 1.00 0.00 H new ATOM 0 HA ARG A 54 -5.676 -3.332 -2.485 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -3.701 -2.642 -0.564 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.807 -2.659 -2.071 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -5.078 -1.337 -2.884 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -5.029 -0.843 -1.203 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -2.335 -0.721 -2.407 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -3.473 0.258 -3.312 1.00 0.00 H new ATOM 0 HE ARG A 54 -4.087 1.455 -1.191 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -2.268 -1.263 -0.297 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -1.194 -0.400 0.810 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -2.350 2.760 -0.144 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -1.240 1.861 0.896 1.00 0.00 H new ATOM 834 N VAL A 55 -4.635 -4.185 -4.533 1.00 0.00 N ATOM 835 CA VAL A 55 -4.066 -4.804 -5.767 1.00 0.00 C ATOM 836 C VAL A 55 -4.483 -3.988 -6.994 1.00 0.00 C ATOM 837 O VAL A 55 -5.517 -3.348 -7.003 1.00 0.00 O ATOM 838 CB VAL A 55 -4.646 -6.224 -5.835 1.00 0.00 C ATOM 839 CG1 VAL A 55 -3.754 -7.176 -5.037 1.00 0.00 C ATOM 840 CG2 VAL A 55 -6.064 -6.245 -5.251 1.00 0.00 C ATOM 0 H VAL A 55 -5.477 -3.628 -4.678 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.976 -4.828 -5.747 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.686 -6.542 -6.877 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -4.164 -8.185 -5.084 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.749 -7.173 -5.459 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.712 -6.850 -3.998 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.465 -7.257 -5.305 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.034 -5.921 -4.211 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.703 -5.571 -5.822 1.00 0.00 H new ATOM 850 N CYS A 56 -3.683 -3.995 -8.024 1.00 0.00 N ATOM 851 CA CYS A 56 -4.032 -3.208 -9.242 1.00 0.00 C ATOM 852 C CYS A 56 -5.224 -3.838 -9.966 1.00 0.00 C ATOM 853 O CYS A 56 -5.634 -4.943 -9.669 1.00 0.00 O ATOM 854 CB CYS A 56 -2.781 -3.261 -10.118 1.00 0.00 C ATOM 855 SG CYS A 56 -2.348 -4.985 -10.455 1.00 0.00 S ATOM 0 H CYS A 56 -2.804 -4.510 -8.076 1.00 0.00 H new ATOM 0 HA CYS A 56 -4.320 -2.185 -9.001 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -2.957 -2.730 -11.054 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -1.953 -2.759 -9.618 1.00 0.00 H new ATOM 0 HG CYS A 56 -1.798 -5.509 -9.400 1.00 0.00 H new ATOM 861 N ASP A 57 -5.785 -3.136 -10.912 1.00 0.00 N ATOM 862 CA ASP A 57 -6.953 -3.681 -11.662 1.00 0.00 C ATOM 863 C ASP A 57 -6.678 -5.120 -12.113 1.00 0.00 C ATOM 864 O ASP A 57 -7.424 -6.030 -11.811 1.00 0.00 O ATOM 865 CB ASP A 57 -7.096 -2.764 -12.877 1.00 0.00 C ATOM 866 CG ASP A 57 -8.447 -2.049 -12.826 1.00 0.00 C ATOM 867 OD1 ASP A 57 -9.457 -2.732 -12.782 1.00 0.00 O ATOM 868 OD2 ASP A 57 -8.449 -0.829 -12.834 1.00 0.00 O ATOM 0 H ASP A 57 -5.484 -2.205 -11.199 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.856 -3.709 -11.053 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.287 -2.033 -12.891 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.016 -3.346 -13.795 1.00 0.00 H new ATOM 873 N ALA A 58 -5.615 -5.327 -12.840 1.00 0.00 N ATOM 874 CA ALA A 58 -5.292 -6.703 -13.320 1.00 0.00 C ATOM 875 C ALA A 58 -5.382 -7.710 -12.171 1.00 0.00 C ATOM 876 O ALA A 58 -6.247 -8.561 -12.147 1.00 0.00 O ATOM 877 CB ALA A 58 -3.858 -6.613 -13.842 1.00 0.00 C ATOM 0 H ALA A 58 -4.955 -4.603 -13.123 1.00 0.00 H new ATOM 0 HA ALA A 58 -5.988 -7.042 -14.087 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -3.544 -7.588 -14.214 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.810 -5.883 -14.650 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -3.195 -6.303 -13.034 1.00 0.00 H new ATOM 883 N CYS A 59 -4.493 -7.624 -11.219 1.00 0.00 N ATOM 884 CA CYS A 59 -4.530 -8.584 -10.078 1.00 0.00 C ATOM 885 C CYS A 59 -5.925 -8.613 -9.451 1.00 0.00 C ATOM 886 O CYS A 59 -6.484 -9.667 -9.216 1.00 0.00 O ATOM 887 CB CYS A 59 -3.503 -8.055 -9.078 1.00 0.00 C ATOM 888 SG CYS A 59 -2.043 -9.121 -9.093 1.00 0.00 S ATOM 0 H CYS A 59 -3.744 -6.932 -11.181 1.00 0.00 H new ATOM 0 HA CYS A 59 -4.304 -9.603 -10.392 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.223 -7.033 -9.334 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.935 -8.026 -8.078 1.00 0.00 H new ATOM 894 N PHE A 60 -6.491 -7.467 -9.177 1.00 0.00 N ATOM 895 CA PHE A 60 -7.849 -7.433 -8.564 1.00 0.00 C ATOM 896 C PHE A 60 -8.747 -8.487 -9.215 1.00 0.00 C ATOM 897 O PHE A 60 -9.465 -9.204 -8.547 1.00 0.00 O ATOM 898 CB PHE A 60 -8.385 -6.028 -8.845 1.00 0.00 C ATOM 899 CG PHE A 60 -9.871 -6.006 -8.580 1.00 0.00 C ATOM 900 CD1 PHE A 60 -10.345 -5.907 -7.267 1.00 0.00 C ATOM 901 CD2 PHE A 60 -10.774 -6.098 -9.645 1.00 0.00 C ATOM 902 CE1 PHE A 60 -11.724 -5.897 -7.020 1.00 0.00 C ATOM 903 CE2 PHE A 60 -12.152 -6.091 -9.397 1.00 0.00 C ATOM 904 CZ PHE A 60 -12.627 -5.990 -8.085 1.00 0.00 C ATOM 0 H PHE A 60 -6.071 -6.554 -9.352 1.00 0.00 H new ATOM 0 HA PHE A 60 -7.822 -7.649 -7.496 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -7.879 -5.299 -8.212 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -8.183 -5.748 -9.879 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -9.648 -5.838 -6.445 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -10.408 -6.174 -10.658 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -12.090 -5.817 -6.007 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -12.849 -6.164 -10.219 1.00 0.00 H new ATOM 0 HZ PHE A 60 -13.690 -5.984 -7.894 1.00 0.00 H new ATOM 914 N ASN A 61 -8.712 -8.588 -10.516 1.00 0.00 N ATOM 915 CA ASN A 61 -9.562 -9.597 -11.207 1.00 0.00 C ATOM 916 C ASN A 61 -9.042 -11.007 -10.914 1.00 0.00 C ATOM 917 O ASN A 61 -9.802 -11.947 -10.788 1.00 0.00 O ATOM 918 CB ASN A 61 -9.427 -9.273 -12.695 1.00 0.00 C ATOM 919 CG ASN A 61 -10.118 -7.943 -12.995 1.00 0.00 C ATOM 920 OD1 ASN A 61 -11.135 -7.628 -12.409 1.00 0.00 O ATOM 921 ND2 ASN A 61 -9.605 -7.142 -13.889 1.00 0.00 N ATOM 0 H ASN A 61 -8.132 -8.016 -11.129 1.00 0.00 H new ATOM 0 HA ASN A 61 -10.600 -9.564 -10.876 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -8.374 -9.218 -12.971 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -9.872 -10.069 -13.293 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -10.058 -6.252 -14.096 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -8.751 -7.406 -14.381 1.00 0.00 H new ATOM 928 N ASP A 62 -7.751 -11.157 -10.802 1.00 0.00 N ATOM 929 CA ASP A 62 -7.172 -12.500 -10.515 1.00 0.00 C ATOM 930 C ASP A 62 -7.669 -13.020 -9.164 1.00 0.00 C ATOM 931 O ASP A 62 -7.595 -14.197 -8.875 1.00 0.00 O ATOM 932 CB ASP A 62 -5.662 -12.272 -10.470 1.00 0.00 C ATOM 933 CG ASP A 62 -4.964 -13.560 -10.025 1.00 0.00 C ATOM 934 OD1 ASP A 62 -4.626 -14.354 -10.887 1.00 0.00 O ATOM 935 OD2 ASP A 62 -4.780 -13.729 -8.831 1.00 0.00 O ATOM 0 H ASP A 62 -7.069 -10.404 -10.897 1.00 0.00 H new ATOM 0 HA ASP A 62 -7.458 -13.239 -11.263 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -5.300 -11.970 -11.453 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -5.426 -11.461 -9.781 1.00 0.00 H new ATOM 940 N LEU A 63 -8.170 -12.150 -8.332 1.00 0.00 N ATOM 941 CA LEU A 63 -8.665 -12.594 -6.998 1.00 0.00 C ATOM 942 C LEU A 63 -10.160 -12.896 -7.058 1.00 0.00 C ATOM 943 O LEU A 63 -10.626 -13.889 -6.537 1.00 0.00 O ATOM 944 CB LEU A 63 -8.402 -11.412 -6.071 1.00 0.00 C ATOM 945 CG LEU A 63 -6.897 -11.254 -5.870 1.00 0.00 C ATOM 946 CD1 LEU A 63 -6.473 -9.847 -6.292 1.00 0.00 C ATOM 947 CD2 LEU A 63 -6.562 -11.471 -4.394 1.00 0.00 C ATOM 0 H LEU A 63 -8.258 -11.151 -8.518 1.00 0.00 H new ATOM 0 HA LEU A 63 -8.171 -13.504 -6.658 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -8.821 -10.501 -6.497 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -8.894 -11.571 -5.111 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.365 -11.987 -6.476 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -5.398 -9.733 -6.149 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -6.718 -9.693 -7.343 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -7.000 -9.111 -5.685 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.488 -11.359 -4.244 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.091 -10.735 -3.789 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -6.868 -12.474 -4.095 1.00 0.00 H new ATOM 959 N GLN A 64 -10.916 -12.045 -7.693 1.00 0.00 N ATOM 960 CA GLN A 64 -12.383 -12.282 -7.789 1.00 0.00 C ATOM 961 C GLN A 64 -12.692 -13.156 -9.006 1.00 0.00 C ATOM 962 O GLN A 64 -13.794 -13.159 -9.519 1.00 0.00 O ATOM 963 CB GLN A 64 -12.999 -10.894 -7.950 1.00 0.00 C ATOM 964 CG GLN A 64 -12.431 -10.223 -9.203 1.00 0.00 C ATOM 965 CD GLN A 64 -13.548 -9.470 -9.926 1.00 0.00 C ATOM 966 OE1 GLN A 64 -14.408 -8.887 -9.297 1.00 0.00 O ATOM 967 NE2 GLN A 64 -13.572 -9.459 -11.231 1.00 0.00 N ATOM 0 H GLN A 64 -10.582 -11.196 -8.149 1.00 0.00 H new ATOM 0 HA GLN A 64 -12.779 -12.800 -6.916 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -14.083 -10.973 -8.027 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -12.785 -10.286 -7.071 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -11.631 -9.535 -8.930 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -11.995 -10.972 -9.864 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -12.849 -9.949 -11.759 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -14.313 -8.961 -11.723 1.00 0.00 H new ATOM 976 N GLY A 65 -11.725 -13.900 -9.471 1.00 0.00 N ATOM 977 CA GLY A 65 -11.961 -14.776 -10.652 1.00 0.00 C ATOM 978 C GLY A 65 -12.183 -16.215 -10.182 1.00 0.00 C ATOM 979 O GLY A 65 -12.341 -17.076 -11.032 1.00 0.00 O ATOM 980 OXT GLY A 65 -12.191 -16.432 -8.982 1.00 0.00 O ATOM 0 H GLY A 65 -10.782 -13.938 -9.083 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -12.829 -14.426 -11.210 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -11.108 -14.730 -11.329 1.00 0.00 H new TER 984 GLY A 65 HETATM 985 ZN ZN A 66 -0.479 4.156 -12.676 1.00 0.00 ZN HETATM 986 ZN ZN A 67 -0.678 -7.189 -9.800 1.00 0.00 ZN HETATM 987 C1 ITP A 68 2.334 3.672 1.299 1.00 20.00 C HETATM 988 O1 ITP A 68 2.720 4.976 1.952 1.00 20.00 O HETATM 989 C2 ITP A 68 2.779 2.360 1.927 1.00 20.00 C HETATM 990 O2 ITP A 68 4.215 2.140 1.858 1.00 20.00 O HETATM 991 C3 ITP A 68 2.006 1.266 1.216 1.00 20.00 C HETATM 992 O3 ITP A 68 2.467 0.024 1.675 1.00 20.00 O HETATM 993 C4 ITP A 68 2.050 1.352 -0.399 1.00 20.00 C HETATM 994 O4 ITP A 68 0.759 1.743 -0.835 1.00 20.00 O HETATM 995 C5 ITP A 68 2.981 2.414 -0.891 1.00 20.00 C HETATM 996 O5 ITP A 68 4.347 2.008 -0.522 1.00 20.00 O HETATM 997 C6 ITP A 68 2.683 3.782 -0.229 1.00 20.00 C HETATM 998 O6 ITP A 68 1.551 4.274 -0.854 1.00 20.00 O HETATM 999 P1 ITP A 68 3.080 6.396 1.179 1.00 20.00 P HETATM 1000 OP1 ITP A 68 4.221 6.188 0.286 1.00 20.00 O HETATM 1001 OP2 ITP A 68 3.406 7.424 2.206 1.00 20.00 O HETATM 1002 OP3 ITP A 68 1.709 6.543 0.587 1.00 20.00 O HETATM 1003 P3 ITP A 68 1.719 -0.787 2.749 1.00 20.00 P HETATM 1004 O10 ITP A 68 1.880 0.087 3.835 1.00 20.00 O HETATM 1005 O11 ITP A 68 0.437 -0.935 2.088 1.00 20.00 O HETATM 1006 O12 ITP A 68 2.434 -2.024 2.830 1.00 20.00 O HETATM 0 HO6 ITP A 68 1.781 4.574 -1.758 1.00 20.00 H new HETATM 0 HO5 ITP A 68 4.849 1.775 -1.331 1.00 20.00 H new HETATM 0 HO4 ITP A 68 0.777 2.683 -1.110 1.00 20.00 H new HETATM 0 HO2 ITP A 68 4.454 1.819 0.963 1.00 20.00 H new HETATM 0 H6 ITP A 68 3.570 4.407 -0.327 1.00 20.00 H new HETATM 0 H5 ITP A 68 2.860 2.524 -1.969 1.00 20.00 H new HETATM 0 H4 ITP A 68 2.378 0.383 -0.775 1.00 20.00 H new HETATM 0 H3 ITP A 68 0.953 1.401 1.462 1.00 20.00 H new HETATM 0 H2 ITP A 68 2.566 2.372 2.996 1.00 20.00 H new HETATM 0 H1 ITP A 68 1.263 3.572 1.475 1.00 20.00 H new