USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 588 hydrogens (96 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 NoAdj-H: A 17 HIS HE2 : A 17 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 45 HIS HE2 : A 45 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 53 HIS HE2 : A 53 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 66 HIS HE2 : A 66 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 69 HEC HAC : A 69 HEC CAC : A 29 CYS SG :(H bumps) USER MOD NoAdj-H: A 69 HEC HAB : A 69 HEC CAB : A 26 CYS SG :(H bumps) USER MOD NoAdj-H: A 69 HEC H2A : A 69 HEC O2A : A 69 HEC CGA :(short bond) USER MOD NoAdj-H: A 70 HEC HAC : A 70 HEC CAC : A 52 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAB : A 70 HEC CAB : A 49 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAC : A 71 HEC CAC : A 65 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAB : A 71 HEC CAB : A 62 CYS SG :(H bumps) USER MOD Set 1.1: A 56 ASN : amide:sc= 0.634! C(o=1.2!,f=-10!) USER MOD Set 1.2: A 70 HEC O2A : rot -20:sc= 0.579 USER MOD Set 2.1: A 8 ASN : amide:sc= -1.84 X(o=-1.2,f=-1.6!) USER MOD Set 2.2: A 71 HEC O2D : rot 150:sc= 0.598 USER MOD Set 3.1: A 6 TYR OH : rot -15:sc= 1.24 USER MOD Set 3.2: A 69 HEC O2D : rot 179:sc= 0 USER MOD Single : A 1 ALA N :NH3+ 176:sc= 1.19 (180deg=1.07) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -126:sc= 1.15 (180deg=0.181) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.572 K(o=-0.57,f=-5.7!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 157:sc= 1.14 (180deg=0.984) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= -0.0319 USER MOD Single : A 46 LYS NZ :NH3+ -109:sc= 0.67 (180deg=-4.29!) USER MOD Single : A 50 LYS NZ :NH3+ -175:sc= -1.15 (180deg=-1.22) USER MOD Single : A 51 THR OG1 : rot 171:sc= 1.16 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 1.12 K(o=1.1,f=-0.19) USER MOD Single : A 60 THR OG1 : rot 125:sc= 1.21 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ -168:sc=-0.00577 (180deg=-0.155) USER MOD Single : A 70 HEC O2D : rot 167:sc= -0.079 USER MOD Single : A 71 HEC O2A : rot 179:sc= -0.0103 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.236 -11.660 -7.896 1.00 0.00 N ATOM 2 CA ALA A 1 -1.623 -11.150 -7.970 1.00 0.00 C ATOM 3 C ALA A 1 -1.637 -9.674 -8.383 1.00 0.00 C ATOM 4 O ALA A 1 -1.142 -8.856 -7.622 1.00 0.00 O ATOM 5 CB ALA A 1 -2.506 -12.018 -8.876 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.245 -12.641 -7.550 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.196 -11.631 -8.842 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.317 -11.068 -7.244 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.057 -11.215 -6.972 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.515 -11.608 -8.902 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.093 -12.029 -9.885 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.538 -13.035 -8.486 1.00 0.00 H new ATOM 13 N ASP A 2 -2.158 -9.332 -9.567 1.00 0.00 N ATOM 14 CA ASP A 2 -2.250 -7.991 -10.155 1.00 0.00 C ATOM 15 C ASP A 2 -3.057 -7.013 -9.291 1.00 0.00 C ATOM 16 O ASP A 2 -2.843 -5.803 -9.302 1.00 0.00 O ATOM 17 CB ASP A 2 -2.909 -8.146 -11.532 1.00 0.00 C ATOM 18 CG ASP A 2 -2.151 -9.141 -12.397 1.00 0.00 C ATOM 19 OD1 ASP A 2 -2.226 -10.338 -12.034 1.00 0.00 O ATOM 20 OD2 ASP A 2 -1.480 -8.688 -13.347 1.00 0.00 O ATOM 0 H ASP A 2 -2.556 -10.039 -10.185 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.248 -7.567 -10.230 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.940 -8.479 -11.409 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.944 -7.178 -12.032 1.00 0.00 H new ATOM 25 N VAL A 3 -3.998 -7.541 -8.527 1.00 0.00 N ATOM 26 CA VAL A 3 -4.741 -6.857 -7.498 1.00 0.00 C ATOM 27 C VAL A 3 -4.860 -7.841 -6.336 1.00 0.00 C ATOM 28 O VAL A 3 -4.893 -9.052 -6.565 1.00 0.00 O ATOM 29 CB VAL A 3 -6.119 -6.439 -8.030 1.00 0.00 C ATOM 30 CG1 VAL A 3 -6.046 -5.106 -8.787 1.00 0.00 C ATOM 31 CG2 VAL A 3 -6.784 -7.499 -8.921 1.00 0.00 C ATOM 0 H VAL A 3 -4.276 -8.518 -8.619 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.244 -5.943 -7.174 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.744 -6.325 -7.144 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.038 -4.839 -9.150 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.683 -4.327 -8.117 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.365 -5.204 -9.632 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.754 -7.134 -9.259 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.150 -7.698 -9.785 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.921 -8.418 -8.352 1.00 0.00 H new ATOM 41 N VAL A 4 -4.891 -7.328 -5.107 1.00 0.00 N ATOM 42 CA VAL A 4 -5.085 -8.085 -3.880 1.00 0.00 C ATOM 43 C VAL A 4 -6.044 -7.255 -3.014 1.00 0.00 C ATOM 44 O VAL A 4 -6.174 -6.051 -3.232 1.00 0.00 O ATOM 45 CB VAL A 4 -3.708 -8.352 -3.230 1.00 0.00 C ATOM 46 CG1 VAL A 4 -3.820 -8.965 -1.827 1.00 0.00 C ATOM 47 CG2 VAL A 4 -2.853 -9.281 -4.103 1.00 0.00 C ATOM 0 H VAL A 4 -4.776 -6.329 -4.936 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.528 -9.069 -4.036 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.231 -7.376 -3.142 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.822 -9.130 -1.421 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.369 -8.285 -1.175 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.349 -9.916 -1.887 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.891 -9.450 -3.620 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.367 -10.234 -4.232 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.694 -8.820 -5.078 1.00 0.00 H new ATOM 57 N THR A 5 -6.734 -7.879 -2.058 1.00 0.00 N ATOM 58 CA THR A 5 -7.729 -7.231 -1.212 1.00 0.00 C ATOM 59 C THR A 5 -7.599 -7.816 0.188 1.00 0.00 C ATOM 60 O THR A 5 -7.406 -9.025 0.309 1.00 0.00 O ATOM 61 CB THR A 5 -9.130 -7.506 -1.785 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.218 -6.968 -3.089 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.249 -6.903 -0.927 1.00 0.00 C ATOM 0 H THR A 5 -6.612 -8.870 -1.848 1.00 0.00 H new ATOM 0 HA THR A 5 -7.576 -6.152 -1.176 1.00 0.00 H new ATOM 0 HB THR A 5 -9.265 -8.588 -1.796 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.110 -7.144 -3.456 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.215 -7.128 -1.379 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.209 -7.329 0.075 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.119 -5.822 -0.867 1.00 0.00 H new ATOM 71 N TYR A 6 -7.725 -6.981 1.223 1.00 0.00 N ATOM 72 CA TYR A 6 -7.785 -7.423 2.607 1.00 0.00 C ATOM 73 C TYR A 6 -8.986 -6.776 3.297 1.00 0.00 C ATOM 74 O TYR A 6 -9.178 -5.560 3.207 1.00 0.00 O ATOM 75 CB TYR A 6 -6.479 -7.070 3.320 1.00 0.00 C ATOM 76 CG TYR A 6 -5.387 -8.111 3.170 1.00 0.00 C ATOM 77 CD1 TYR A 6 -4.524 -8.100 2.059 1.00 0.00 C ATOM 78 CD2 TYR A 6 -5.228 -9.094 4.166 1.00 0.00 C ATOM 79 CE1 TYR A 6 -3.451 -9.010 1.992 1.00 0.00 C ATOM 80 CE2 TYR A 6 -4.180 -10.023 4.078 1.00 0.00 C ATOM 81 CZ TYR A 6 -3.265 -9.955 3.016 1.00 0.00 C ATOM 82 OH TYR A 6 -2.242 -10.855 2.967 1.00 0.00 O ATOM 0 H TYR A 6 -7.788 -5.969 1.116 1.00 0.00 H new ATOM 0 HA TYR A 6 -7.909 -8.505 2.646 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.113 -6.118 2.934 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.685 -6.926 4.381 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.684 -7.394 1.258 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -5.914 -9.133 4.999 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.771 -8.982 1.154 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.077 -10.792 4.829 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.871 -10.879 2.060 1.00 0.00 H new ATOM 92 N GLU A 7 -9.798 -7.588 3.980 1.00 0.00 N ATOM 93 CA GLU A 7 -10.915 -7.115 4.782 1.00 0.00 C ATOM 94 C GLU A 7 -10.405 -6.744 6.174 1.00 0.00 C ATOM 95 O GLU A 7 -9.458 -7.361 6.657 1.00 0.00 O ATOM 96 CB GLU A 7 -12.053 -8.145 4.776 1.00 0.00 C ATOM 97 CG GLU A 7 -11.722 -9.476 5.474 1.00 0.00 C ATOM 98 CD GLU A 7 -11.890 -9.446 6.995 1.00 0.00 C ATOM 99 OE1 GLU A 7 -12.403 -8.426 7.507 1.00 0.00 O ATOM 100 OE2 GLU A 7 -11.516 -10.460 7.622 1.00 0.00 O ATOM 0 H GLU A 7 -9.692 -8.602 3.988 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.348 -6.210 4.355 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -12.925 -7.705 5.259 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.331 -8.352 3.743 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.362 -10.257 5.064 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -10.694 -9.751 5.239 1.00 0.00 H new ATOM 107 N ASN A 8 -10.920 -5.660 6.760 1.00 0.00 N ATOM 108 CA ASN A 8 -10.435 -5.126 8.028 1.00 0.00 C ATOM 109 C ASN A 8 -11.627 -4.612 8.821 1.00 0.00 C ATOM 110 O ASN A 8 -12.588 -4.098 8.255 1.00 0.00 O ATOM 111 CB ASN A 8 -9.461 -3.958 7.816 1.00 0.00 C ATOM 112 CG ASN A 8 -8.022 -4.362 7.509 1.00 0.00 C ATOM 113 OD1 ASN A 8 -7.114 -3.995 8.249 1.00 0.00 O ATOM 114 ND2 ASN A 8 -7.794 -5.087 6.423 1.00 0.00 N ATOM 0 H ASN A 8 -11.692 -5.126 6.361 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.911 -5.923 8.556 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.831 -3.341 6.997 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.464 -3.336 8.711 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.841 -5.357 6.181 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.572 -5.375 5.830 1.00 0.00 H new ATOM 121 N LYS A 9 -11.521 -4.692 10.147 1.00 0.00 N ATOM 122 CA LYS A 9 -12.586 -4.299 11.060 1.00 0.00 C ATOM 123 C LYS A 9 -12.764 -2.780 11.047 1.00 0.00 C ATOM 124 O LYS A 9 -13.883 -2.282 11.149 1.00 0.00 O ATOM 125 CB LYS A 9 -12.323 -4.821 12.482 1.00 0.00 C ATOM 126 CG LYS A 9 -11.982 -6.322 12.511 1.00 0.00 C ATOM 127 CD LYS A 9 -10.478 -6.511 12.752 1.00 0.00 C ATOM 128 CE LYS A 9 -9.988 -7.922 12.405 1.00 0.00 C ATOM 129 NZ LYS A 9 -8.543 -8.059 12.683 1.00 0.00 N ATOM 0 H LYS A 9 -10.684 -5.035 10.619 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.516 -4.753 10.717 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.502 -4.258 12.925 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -13.203 -4.641 13.099 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -12.550 -6.818 13.298 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -12.270 -6.788 11.568 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.926 -5.784 12.156 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.254 -6.302 13.798 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.546 -8.658 12.984 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.182 -8.131 11.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.056 -8.399 11.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.153 -7.135 12.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.401 -8.739 13.457 1.00 0.00 H new ATOM 143 N LYS A 10 -11.658 -2.037 10.922 1.00 0.00 N ATOM 144 CA LYS A 10 -11.723 -0.602 10.689 1.00 0.00 C ATOM 145 C LYS A 10 -12.390 -0.328 9.343 1.00 0.00 C ATOM 146 O LYS A 10 -13.436 0.311 9.297 1.00 0.00 O ATOM 147 CB LYS A 10 -10.321 0.021 10.744 1.00 0.00 C ATOM 148 CG LYS A 10 -9.789 0.160 12.175 1.00 0.00 C ATOM 149 CD LYS A 10 -10.470 1.311 12.934 1.00 0.00 C ATOM 150 CE LYS A 10 -9.859 1.486 14.333 1.00 0.00 C ATOM 151 NZ LYS A 10 -10.525 2.558 15.104 1.00 0.00 N ATOM 0 H LYS A 10 -10.711 -2.412 10.979 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.321 -0.142 11.476 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.633 -0.593 10.163 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.346 1.004 10.273 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.949 -0.774 12.714 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.713 0.331 12.147 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.364 2.237 12.369 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.538 1.112 13.022 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.935 0.547 14.881 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.798 1.715 14.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.080 2.640 16.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.431 3.461 14.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.533 2.328 15.219 1.00 0.00 H new ATOM 165 N GLY A 11 -11.762 -0.777 8.256 1.00 0.00 N ATOM 166 CA GLY A 11 -12.246 -0.521 6.913 1.00 0.00 C ATOM 167 C GLY A 11 -11.411 -1.312 5.916 1.00 0.00 C ATOM 168 O GLY A 11 -10.183 -1.201 5.927 1.00 0.00 O ATOM 0 H GLY A 11 -10.904 -1.328 8.289 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.295 -0.805 6.832 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.186 0.544 6.690 1.00 0.00 H new ATOM 172 N ASN A 12 -12.071 -2.137 5.098 1.00 0.00 N ATOM 173 CA ASN A 12 -11.434 -2.992 4.100 1.00 0.00 C ATOM 174 C ASN A 12 -10.548 -2.158 3.179 1.00 0.00 C ATOM 175 O ASN A 12 -10.807 -0.970 2.979 1.00 0.00 O ATOM 176 CB ASN A 12 -12.497 -3.716 3.257 1.00 0.00 C ATOM 177 CG ASN A 12 -13.332 -4.716 4.051 1.00 0.00 C ATOM 178 OD1 ASN A 12 -13.222 -4.805 5.269 1.00 0.00 O ATOM 179 ND2 ASN A 12 -14.153 -5.508 3.368 1.00 0.00 N ATOM 0 H ASN A 12 -13.087 -2.229 5.114 1.00 0.00 H new ATOM 0 HA ASN A 12 -10.824 -3.729 4.622 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -13.161 -2.975 2.811 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.004 -4.238 2.437 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -14.709 -6.209 3.857 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -14.227 -5.414 2.355 1.00 0.00 H new ATOM 186 N VAL A 13 -9.507 -2.785 2.628 1.00 0.00 N ATOM 187 CA VAL A 13 -8.457 -2.097 1.900 1.00 0.00 C ATOM 188 C VAL A 13 -7.997 -2.944 0.708 1.00 0.00 C ATOM 189 O VAL A 13 -7.561 -4.088 0.863 1.00 0.00 O ATOM 190 CB VAL A 13 -7.335 -1.701 2.882 1.00 0.00 C ATOM 191 CG1 VAL A 13 -6.940 -2.829 3.846 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.093 -1.174 2.158 1.00 0.00 C ATOM 0 H VAL A 13 -9.374 -3.795 2.679 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.824 -1.167 1.465 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.760 -0.896 3.481 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.146 -2.481 4.507 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.806 -3.120 4.440 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.586 -3.688 3.276 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.331 -0.908 2.890 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.704 -1.946 1.493 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.359 -0.293 1.574 1.00 0.00 H new ATOM 202 N THR A 14 -8.115 -2.374 -0.494 1.00 0.00 N ATOM 203 CA THR A 14 -7.567 -2.925 -1.721 1.00 0.00 C ATOM 204 C THR A 14 -6.065 -2.631 -1.773 1.00 0.00 C ATOM 205 O THR A 14 -5.618 -1.551 -1.385 1.00 0.00 O ATOM 206 CB THR A 14 -8.305 -2.328 -2.928 1.00 0.00 C ATOM 207 OG1 THR A 14 -9.695 -2.339 -2.668 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.031 -3.119 -4.210 1.00 0.00 C ATOM 0 H THR A 14 -8.609 -1.493 -0.637 1.00 0.00 H new ATOM 0 HA THR A 14 -7.705 -4.006 -1.749 1.00 0.00 H new ATOM 0 HB THR A 14 -7.945 -1.310 -3.076 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.174 -1.958 -3.433 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.571 -2.664 -5.040 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.962 -3.108 -4.423 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.364 -4.149 -4.080 1.00 0.00 H new ATOM 216 N PHE A 15 -5.292 -3.616 -2.222 1.00 0.00 N ATOM 217 CA PHE A 15 -3.868 -3.534 -2.483 1.00 0.00 C ATOM 218 C PHE A 15 -3.739 -3.651 -3.998 1.00 0.00 C ATOM 219 O PHE A 15 -3.909 -4.745 -4.540 1.00 0.00 O ATOM 220 CB PHE A 15 -3.143 -4.729 -1.846 1.00 0.00 C ATOM 221 CG PHE A 15 -2.901 -4.759 -0.346 1.00 0.00 C ATOM 222 CD1 PHE A 15 -3.862 -4.279 0.565 1.00 0.00 C ATOM 223 CD2 PHE A 15 -1.845 -5.561 0.129 1.00 0.00 C ATOM 224 CE1 PHE A 15 -3.777 -4.613 1.926 1.00 0.00 C ATOM 225 CE2 PHE A 15 -1.780 -5.922 1.485 1.00 0.00 C ATOM 226 CZ PHE A 15 -2.759 -5.465 2.381 1.00 0.00 C ATOM 0 H PHE A 15 -5.669 -4.542 -2.423 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.439 -2.616 -2.081 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.709 -5.625 -2.101 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.172 -4.816 -2.333 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.668 -3.651 0.215 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.080 -5.901 -0.554 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.497 -4.213 2.625 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.977 -6.551 1.838 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.729 -5.768 3.417 1.00 0.00 H new ATOM 236 N ASP A 16 -3.442 -2.555 -4.695 1.00 0.00 N ATOM 237 CA ASP A 16 -3.223 -2.642 -6.124 1.00 0.00 C ATOM 238 C ASP A 16 -1.814 -3.177 -6.307 1.00 0.00 C ATOM 239 O ASP A 16 -0.973 -3.023 -5.419 1.00 0.00 O ATOM 240 CB ASP A 16 -3.418 -1.272 -6.774 1.00 0.00 C ATOM 241 CG ASP A 16 -4.884 -0.870 -6.748 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.597 -1.300 -7.678 1.00 0.00 O ATOM 243 OD2 ASP A 16 -5.262 -0.168 -5.785 1.00 0.00 O ATOM 0 H ASP A 16 -3.351 -1.620 -4.298 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.938 -3.307 -6.609 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.822 -0.526 -6.248 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.061 -1.298 -7.803 1.00 0.00 H new ATOM 248 N HIS A 17 -1.543 -3.821 -7.434 1.00 0.00 N ATOM 249 CA HIS A 17 -0.236 -4.391 -7.675 1.00 0.00 C ATOM 250 C HIS A 17 0.184 -3.988 -9.079 1.00 0.00 C ATOM 251 O HIS A 17 1.140 -3.233 -9.244 1.00 0.00 O ATOM 252 CB HIS A 17 -0.345 -5.898 -7.429 1.00 0.00 C ATOM 253 CG HIS A 17 0.904 -6.570 -6.955 1.00 0.00 C ATOM 254 ND1 HIS A 17 1.286 -7.831 -7.322 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.813 -6.102 -6.050 1.00 0.00 C ATOM 256 CE1 HIS A 17 2.438 -8.103 -6.702 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.816 -7.068 -5.930 1.00 0.00 N ATOM 0 H HIS A 17 -2.213 -3.959 -8.191 1.00 0.00 H new ATOM 0 HA HIS A 17 0.546 -4.027 -7.008 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.130 -6.072 -6.693 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.664 -6.376 -8.355 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.782 -8.452 -7.955 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.766 -5.160 -5.524 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.989 -9.026 -6.806 1.00 0.00 H new ATOM 265 N LYS A 18 -0.604 -4.396 -10.074 1.00 0.00 N ATOM 266 CA LYS A 18 -0.502 -3.871 -11.424 1.00 0.00 C ATOM 267 C LYS A 18 -0.752 -2.367 -11.388 1.00 0.00 C ATOM 268 O LYS A 18 0.157 -1.585 -11.640 1.00 0.00 O ATOM 269 CB LYS A 18 -1.484 -4.584 -12.369 1.00 0.00 C ATOM 270 CG LYS A 18 -0.799 -5.610 -13.285 1.00 0.00 C ATOM 271 CD LYS A 18 0.004 -4.923 -14.406 1.00 0.00 C ATOM 272 CE LYS A 18 1.528 -5.056 -14.256 1.00 0.00 C ATOM 273 NZ LYS A 18 2.229 -4.065 -15.101 1.00 0.00 N ATOM 0 H LYS A 18 -1.331 -5.102 -9.960 1.00 0.00 H new ATOM 0 HA LYS A 18 0.499 -4.056 -11.813 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.249 -5.087 -11.777 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.994 -3.841 -12.982 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.134 -6.240 -12.694 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.551 -6.265 -13.725 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.295 -5.347 -15.365 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.257 -3.865 -14.430 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.809 -4.914 -13.212 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.839 -6.063 -14.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.181 -3.895 -14.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.305 -4.429 -16.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.694 -3.173 -15.106 1.00 0.00 H new ATOM 287 N ALA A 19 -1.979 -1.963 -11.046 1.00 0.00 N ATOM 288 CA ALA A 19 -2.382 -0.565 -11.102 1.00 0.00 C ATOM 289 C ALA A 19 -1.464 0.339 -10.271 1.00 0.00 C ATOM 290 O ALA A 19 -1.203 1.470 -10.675 1.00 0.00 O ATOM 291 CB ALA A 19 -3.858 -0.417 -10.725 1.00 0.00 C ATOM 0 H ALA A 19 -2.712 -2.595 -10.725 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.271 -0.224 -12.131 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.142 0.634 -10.772 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.471 -0.990 -11.421 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.014 -0.790 -9.713 1.00 0.00 H new ATOM 297 N HIS A 20 -0.922 -0.156 -9.149 1.00 0.00 N ATOM 298 CA HIS A 20 0.138 0.585 -8.469 1.00 0.00 C ATOM 299 C HIS A 20 1.380 0.630 -9.375 1.00 0.00 C ATOM 300 O HIS A 20 1.891 1.712 -9.657 1.00 0.00 O ATOM 301 CB HIS A 20 0.511 -0.018 -7.106 1.00 0.00 C ATOM 302 CG HIS A 20 -0.196 0.479 -5.857 1.00 0.00 C ATOM 303 ND1 HIS A 20 -0.669 -0.349 -4.870 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.188 1.750 -5.328 1.00 0.00 C ATOM 305 CE1 HIS A 20 -0.997 0.397 -3.808 1.00 0.00 C ATOM 306 NE2 HIS A 20 -0.710 1.690 -4.021 1.00 0.00 N ATOM 0 H HIS A 20 -1.191 -1.036 -8.709 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.237 1.590 -8.276 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.349 -1.094 -7.168 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.580 0.136 -6.961 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -0.756 -1.363 -4.935 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.159 2.641 -5.830 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.435 0.009 -2.900 1.00 0.00 H new ATOM 314 N ALA A 21 1.904 -0.529 -9.799 1.00 0.00 N ATOM 315 CA ALA A 21 3.132 -0.639 -10.587 1.00 0.00 C ATOM 316 C ALA A 21 3.212 0.361 -11.743 1.00 0.00 C ATOM 317 O ALA A 21 4.286 0.899 -11.998 1.00 0.00 O ATOM 318 CB ALA A 21 3.346 -2.064 -11.099 1.00 0.00 C ATOM 0 H ALA A 21 1.475 -1.432 -9.598 1.00 0.00 H new ATOM 0 HA ALA A 21 3.939 -0.385 -9.899 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.267 -2.107 -11.680 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.418 -2.748 -10.253 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.506 -2.354 -11.730 1.00 0.00 H new ATOM 324 N GLU A 22 2.095 0.619 -12.425 1.00 0.00 N ATOM 325 CA GLU A 22 2.041 1.582 -13.524 1.00 0.00 C ATOM 326 C GLU A 22 2.565 2.969 -13.117 1.00 0.00 C ATOM 327 O GLU A 22 3.131 3.687 -13.939 1.00 0.00 O ATOM 328 CB GLU A 22 0.616 1.694 -14.080 1.00 0.00 C ATOM 329 CG GLU A 22 -0.026 0.335 -14.378 1.00 0.00 C ATOM 330 CD GLU A 22 0.853 -0.589 -15.214 1.00 0.00 C ATOM 331 OE1 GLU A 22 1.196 -0.191 -16.345 1.00 0.00 O ATOM 332 OE2 GLU A 22 1.174 -1.694 -14.720 1.00 0.00 O ATOM 0 H GLU A 22 1.202 0.166 -12.230 1.00 0.00 H new ATOM 0 HA GLU A 22 2.700 1.204 -14.305 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.005 2.232 -13.364 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.636 2.287 -14.994 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.264 -0.159 -13.436 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.969 0.496 -14.901 1.00 0.00 H new ATOM 339 N LYS A 23 2.361 3.360 -11.856 1.00 0.00 N ATOM 340 CA LYS A 23 2.998 4.529 -11.264 1.00 0.00 C ATOM 341 C LYS A 23 4.344 4.139 -10.647 1.00 0.00 C ATOM 342 O LYS A 23 5.331 4.843 -10.841 1.00 0.00 O ATOM 343 CB LYS A 23 2.063 5.149 -10.217 1.00 0.00 C ATOM 344 CG LYS A 23 0.877 5.919 -10.809 1.00 0.00 C ATOM 345 CD LYS A 23 1.277 7.251 -11.462 1.00 0.00 C ATOM 346 CE LYS A 23 1.245 7.164 -12.994 1.00 0.00 C ATOM 347 NZ LYS A 23 1.784 8.388 -13.619 1.00 0.00 N ATOM 0 H LYS A 23 1.741 2.865 -11.214 1.00 0.00 H new ATOM 0 HA LYS A 23 3.189 5.273 -12.037 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.682 4.357 -9.573 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.640 5.824 -9.585 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.382 5.293 -11.552 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.150 6.114 -10.020 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.601 8.038 -11.128 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.278 7.531 -11.134 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.825 6.301 -13.322 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.220 7.005 -13.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.747 8.294 -14.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.215 9.207 -13.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.770 8.526 -13.319 1.00 0.00 H new ATOM 361 N LEU A 24 4.365 3.059 -9.863 1.00 0.00 N ATOM 362 CA LEU A 24 5.509 2.635 -9.079 1.00 0.00 C ATOM 363 C LEU A 24 6.585 1.932 -9.924 1.00 0.00 C ATOM 364 O LEU A 24 7.453 2.594 -10.485 1.00 0.00 O ATOM 365 CB LEU A 24 4.992 1.768 -7.922 1.00 0.00 C ATOM 366 CG LEU A 24 4.340 2.616 -6.825 1.00 0.00 C ATOM 367 CD1 LEU A 24 2.925 3.112 -7.104 1.00 0.00 C ATOM 368 CD2 LEU A 24 4.228 1.772 -5.562 1.00 0.00 C ATOM 0 H LEU A 24 3.559 2.443 -9.759 1.00 0.00 H new ATOM 0 HA LEU A 24 6.020 3.509 -8.676 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.269 1.047 -8.303 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.818 1.197 -7.498 1.00 0.00 H new ATOM 0 HG LEU A 24 4.984 3.492 -6.747 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.572 3.699 -6.257 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.927 3.733 -8.000 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.264 2.259 -7.255 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.765 2.361 -4.770 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.616 0.893 -5.765 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.222 1.457 -5.246 1.00 0.00 H new ATOM 380 N GLY A 25 6.573 0.593 -9.958 1.00 0.00 N ATOM 381 CA GLY A 25 7.542 -0.223 -10.686 1.00 0.00 C ATOM 382 C GLY A 25 8.306 -1.179 -9.766 1.00 0.00 C ATOM 383 O GLY A 25 9.529 -1.265 -9.837 1.00 0.00 O ATOM 0 H GLY A 25 5.871 0.038 -9.467 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.025 -0.798 -11.454 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.250 0.429 -11.198 1.00 0.00 H new ATOM 387 N CYS A 26 7.572 -1.910 -8.920 1.00 0.00 N ATOM 388 CA CYS A 26 8.039 -3.011 -8.072 1.00 0.00 C ATOM 389 C CYS A 26 8.971 -2.536 -6.954 1.00 0.00 C ATOM 390 O CYS A 26 8.598 -2.555 -5.781 1.00 0.00 O ATOM 391 CB CYS A 26 8.633 -4.182 -8.840 1.00 0.00 C ATOM 392 SG CYS A 26 7.867 -4.575 -10.448 1.00 0.00 S ATOM 0 H CYS A 26 6.574 -1.737 -8.802 1.00 0.00 H new ATOM 0 HA CYS A 26 7.135 -3.398 -7.603 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.691 -3.979 -9.007 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.574 -5.069 -8.209 1.00 0.00 H new ATOM 397 N ASP A 27 10.172 -2.089 -7.326 1.00 0.00 N ATOM 398 CA ASP A 27 11.279 -1.764 -6.433 1.00 0.00 C ATOM 399 C ASP A 27 11.006 -0.501 -5.595 1.00 0.00 C ATOM 400 O ASP A 27 11.802 -0.109 -4.750 1.00 0.00 O ATOM 401 CB ASP A 27 12.547 -1.637 -7.290 1.00 0.00 C ATOM 402 CG ASP A 27 13.826 -1.860 -6.493 1.00 0.00 C ATOM 403 OD1 ASP A 27 14.023 -3.018 -6.058 1.00 0.00 O ATOM 404 OD2 ASP A 27 14.618 -0.900 -6.402 1.00 0.00 O ATOM 0 H ASP A 27 10.408 -1.937 -8.307 1.00 0.00 H new ATOM 0 HA ASP A 27 11.408 -2.560 -5.700 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.502 -2.359 -8.105 1.00 0.00 H new ATOM 0 HB3 ASP A 27 12.575 -0.646 -7.743 1.00 0.00 H new ATOM 409 N ALA A 28 9.859 0.150 -5.827 1.00 0.00 N ATOM 410 CA ALA A 28 9.354 1.227 -4.990 1.00 0.00 C ATOM 411 C ALA A 28 8.684 0.691 -3.719 1.00 0.00 C ATOM 412 O ALA A 28 8.562 1.429 -2.744 1.00 0.00 O ATOM 413 CB ALA A 28 8.357 2.056 -5.801 1.00 0.00 C ATOM 0 H ALA A 28 9.251 -0.066 -6.617 1.00 0.00 H new ATOM 0 HA ALA A 28 10.194 1.847 -4.676 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.971 2.867 -5.184 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.856 2.472 -6.676 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.532 1.420 -6.122 1.00 0.00 H new ATOM 419 N CYS A 29 8.202 -0.559 -3.743 1.00 0.00 N ATOM 420 CA CYS A 29 7.598 -1.226 -2.591 1.00 0.00 C ATOM 421 C CYS A 29 8.535 -2.332 -2.110 1.00 0.00 C ATOM 422 O CYS A 29 8.862 -2.417 -0.927 1.00 0.00 O ATOM 423 CB CYS A 29 6.264 -1.828 -2.954 1.00 0.00 C ATOM 424 SG CYS A 29 4.968 -0.582 -3.176 1.00 0.00 S ATOM 0 H CYS A 29 8.223 -1.142 -4.580 1.00 0.00 H new ATOM 0 HA CYS A 29 7.441 -0.490 -1.803 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.369 -2.404 -3.873 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.961 -2.526 -2.173 1.00 0.00 H new ATOM 429 N HIS A 30 8.928 -3.208 -3.036 1.00 0.00 N ATOM 430 CA HIS A 30 9.899 -4.260 -2.807 1.00 0.00 C ATOM 431 C HIS A 30 11.311 -3.677 -2.876 1.00 0.00 C ATOM 432 O HIS A 30 11.476 -2.479 -3.077 1.00 0.00 O ATOM 433 CB HIS A 30 9.672 -5.327 -3.881 1.00 0.00 C ATOM 434 CG HIS A 30 8.328 -5.987 -3.745 1.00 0.00 C ATOM 435 ND1 HIS A 30 7.998 -6.984 -2.854 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.247 -5.770 -4.554 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.749 -7.380 -3.148 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.249 -6.665 -4.169 1.00 0.00 N ATOM 0 H HIS A 30 8.565 -3.199 -3.989 1.00 0.00 H new ATOM 0 HA HIS A 30 9.784 -4.707 -1.820 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.754 -4.871 -4.868 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.455 -6.082 -3.813 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.591 -7.352 -2.110 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.179 -5.039 -5.346 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.218 -8.167 -2.633 1.00 0.00 H new ATOM 446 N GLU A 31 12.319 -4.536 -2.724 1.00 0.00 N ATOM 447 CA GLU A 31 13.718 -4.196 -2.908 1.00 0.00 C ATOM 448 C GLU A 31 14.370 -5.405 -3.576 1.00 0.00 C ATOM 449 O GLU A 31 14.360 -6.481 -2.984 1.00 0.00 O ATOM 450 CB GLU A 31 14.351 -3.898 -1.540 1.00 0.00 C ATOM 451 CG GLU A 31 15.814 -3.443 -1.653 1.00 0.00 C ATOM 452 CD GLU A 31 16.467 -3.272 -0.285 1.00 0.00 C ATOM 453 OE1 GLU A 31 15.751 -2.838 0.642 1.00 0.00 O ATOM 454 OE2 GLU A 31 17.673 -3.590 -0.190 1.00 0.00 O ATOM 0 H GLU A 31 12.175 -5.511 -2.463 1.00 0.00 H new ATOM 0 HA GLU A 31 13.851 -3.308 -3.527 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.772 -3.124 -1.036 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.299 -4.791 -0.917 1.00 0.00 H new ATOM 0 HG2 GLU A 31 16.377 -4.173 -2.235 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.859 -2.499 -2.197 1.00 0.00 H new ATOM 461 N GLY A 32 14.894 -5.242 -4.794 1.00 0.00 N ATOM 462 CA GLY A 32 15.800 -6.185 -5.442 1.00 0.00 C ATOM 463 C GLY A 32 15.345 -7.645 -5.360 1.00 0.00 C ATOM 464 O GLY A 32 15.895 -8.414 -4.577 1.00 0.00 O ATOM 0 H GLY A 32 14.691 -4.425 -5.370 1.00 0.00 H new ATOM 0 HA2 GLY A 32 15.907 -5.907 -6.491 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.786 -6.097 -4.986 1.00 0.00 H new ATOM 468 N THR A 33 14.373 -8.012 -6.207 1.00 0.00 N ATOM 469 CA THR A 33 13.780 -9.339 -6.351 1.00 0.00 C ATOM 470 C THR A 33 12.680 -9.550 -5.294 1.00 0.00 C ATOM 471 O THR A 33 12.985 -9.782 -4.127 1.00 0.00 O ATOM 472 CB THR A 33 14.841 -10.450 -6.346 1.00 0.00 C ATOM 473 OG1 THR A 33 15.864 -10.141 -7.275 1.00 0.00 O ATOM 474 CG2 THR A 33 14.243 -11.808 -6.727 1.00 0.00 C ATOM 0 H THR A 33 13.956 -7.340 -6.851 1.00 0.00 H new ATOM 0 HA THR A 33 13.305 -9.399 -7.330 1.00 0.00 H new ATOM 0 HB THR A 33 15.241 -10.511 -5.334 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.539 -10.852 -7.267 1.00 0.00 H new ATOM 0 HG21 THR A 33 15.025 -12.567 -6.712 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.464 -12.076 -6.013 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.814 -11.749 -7.727 1.00 0.00 H new ATOM 482 N PRO A 34 11.395 -9.458 -5.678 1.00 0.00 N ATOM 483 CA PRO A 34 10.284 -9.502 -4.740 1.00 0.00 C ATOM 484 C PRO A 34 9.961 -10.942 -4.326 1.00 0.00 C ATOM 485 O PRO A 34 10.534 -11.896 -4.847 1.00 0.00 O ATOM 486 CB PRO A 34 9.121 -8.864 -5.499 1.00 0.00 C ATOM 487 CG PRO A 34 9.380 -9.299 -6.936 1.00 0.00 C ATOM 488 CD PRO A 34 10.903 -9.258 -7.033 1.00 0.00 C ATOM 0 HA PRO A 34 10.506 -8.977 -3.811 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.157 -9.220 -5.136 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.119 -7.779 -5.399 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.989 -10.297 -7.133 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.911 -8.626 -7.653 1.00 0.00 H new ATOM 0 HD2 PRO A 34 11.273 -10.036 -7.701 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.243 -8.304 -7.435 1.00 0.00 H new ATOM 496 N ALA A 35 9.011 -11.087 -3.396 1.00 0.00 N ATOM 497 CA ALA A 35 8.598 -12.381 -2.851 1.00 0.00 C ATOM 498 C ALA A 35 7.241 -12.296 -2.150 1.00 0.00 C ATOM 499 O ALA A 35 6.389 -13.161 -2.322 1.00 0.00 O ATOM 500 CB ALA A 35 9.667 -12.905 -1.885 1.00 0.00 C ATOM 0 H ALA A 35 8.502 -10.298 -2.997 1.00 0.00 H new ATOM 0 HA ALA A 35 8.491 -13.076 -3.684 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.353 -13.868 -1.483 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.611 -13.024 -2.417 1.00 0.00 H new ATOM 0 HB3 ALA A 35 9.798 -12.196 -1.068 1.00 0.00 H new ATOM 506 N LYS A 36 7.089 -11.252 -1.339 1.00 0.00 N ATOM 507 CA LYS A 36 5.999 -10.843 -0.474 1.00 0.00 C ATOM 508 C LYS A 36 6.414 -9.506 0.165 1.00 0.00 C ATOM 509 O LYS A 36 7.497 -9.017 -0.163 1.00 0.00 O ATOM 510 CB LYS A 36 5.737 -11.926 0.566 1.00 0.00 C ATOM 511 CG LYS A 36 6.910 -12.183 1.526 1.00 0.00 C ATOM 512 CD LYS A 36 6.393 -12.350 2.964 1.00 0.00 C ATOM 513 CE LYS A 36 7.085 -11.394 3.939 1.00 0.00 C ATOM 514 NZ LYS A 36 8.447 -11.839 4.304 1.00 0.00 N ATOM 0 H LYS A 36 7.849 -10.575 -1.269 1.00 0.00 H new ATOM 0 HA LYS A 36 5.068 -10.707 -1.024 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.860 -11.647 1.150 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.495 -12.856 0.051 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.450 -13.079 1.220 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.616 -11.354 1.480 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.318 -12.173 2.985 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.553 -13.378 3.289 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.139 -10.402 3.492 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.482 -11.304 4.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.870 -11.157 4.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 8.397 -12.774 4.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 9.034 -11.900 3.447 1.00 0.00 H new ATOM 528 N ILE A 37 5.623 -8.959 1.098 1.00 0.00 N ATOM 529 CA ILE A 37 6.012 -7.856 1.981 1.00 0.00 C ATOM 530 C ILE A 37 5.370 -8.122 3.347 1.00 0.00 C ATOM 531 O ILE A 37 4.296 -8.717 3.413 1.00 0.00 O ATOM 532 CB ILE A 37 5.585 -6.484 1.410 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.232 -6.253 0.034 1.00 0.00 C ATOM 534 CG2 ILE A 37 5.950 -5.339 2.372 1.00 0.00 C ATOM 535 CD1 ILE A 37 6.068 -4.836 -0.520 1.00 0.00 C ATOM 0 H ILE A 37 4.669 -9.282 1.262 1.00 0.00 H new ATOM 0 HA ILE A 37 7.097 -7.812 2.072 1.00 0.00 H new ATOM 0 HB ILE A 37 4.501 -6.492 1.294 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.296 -6.480 0.105 1.00 0.00 H new ATOM 0 HG13 ILE A 37 5.803 -6.959 -0.677 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.637 -4.388 1.941 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.444 -5.490 3.326 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.028 -5.327 2.531 1.00 0.00 H new ATOM 0 HD11 ILE A 37 6.555 -4.767 -1.492 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.008 -4.608 -0.629 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.524 -4.122 0.166 1.00 0.00 H new ATOM 547 N ALA A 38 6.033 -7.719 4.438 1.00 0.00 N ATOM 548 CA ALA A 38 5.516 -7.868 5.795 1.00 0.00 C ATOM 549 C ALA A 38 4.451 -6.804 6.086 1.00 0.00 C ATOM 550 O ALA A 38 4.675 -5.879 6.869 1.00 0.00 O ATOM 551 CB ALA A 38 6.674 -7.807 6.796 1.00 0.00 C ATOM 0 H ALA A 38 6.951 -7.277 4.398 1.00 0.00 H new ATOM 0 HA ALA A 38 5.033 -8.840 5.895 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.286 -7.918 7.808 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.379 -8.612 6.587 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.183 -6.847 6.706 1.00 0.00 H new ATOM 557 N ILE A 39 3.295 -6.939 5.439 1.00 0.00 N ATOM 558 CA ILE A 39 2.115 -6.132 5.715 1.00 0.00 C ATOM 559 C ILE A 39 1.339 -6.745 6.886 1.00 0.00 C ATOM 560 O ILE A 39 1.386 -7.958 7.080 1.00 0.00 O ATOM 561 CB ILE A 39 1.282 -5.997 4.429 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.069 -5.271 3.321 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.057 -5.297 4.676 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.673 -3.917 3.711 1.00 0.00 C ATOM 0 H ILE A 39 3.153 -7.624 4.697 1.00 0.00 H new ATOM 0 HA ILE A 39 2.392 -5.123 6.020 1.00 0.00 H new ATOM 0 HB ILE A 39 1.068 -7.012 4.093 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.875 -5.924 2.986 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.406 -5.120 2.469 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.609 -5.226 3.739 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.640 -5.870 5.397 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.123 -4.296 5.068 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.204 -3.496 2.857 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.877 -3.237 4.015 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.369 -4.054 4.539 1.00 0.00 H new ATOM 576 N ASP A 40 0.692 -5.873 7.671 1.00 0.00 N ATOM 577 CA ASP A 40 -0.023 -6.102 8.925 1.00 0.00 C ATOM 578 C ASP A 40 -0.258 -4.687 9.483 1.00 0.00 C ATOM 579 O ASP A 40 -0.743 -3.827 8.751 1.00 0.00 O ATOM 580 CB ASP A 40 0.762 -7.049 9.861 1.00 0.00 C ATOM 581 CG ASP A 40 0.147 -7.200 11.245 1.00 0.00 C ATOM 582 OD1 ASP A 40 -0.914 -7.843 11.359 1.00 0.00 O ATOM 583 OD2 ASP A 40 0.735 -6.572 12.157 1.00 0.00 O ATOM 0 H ASP A 40 0.655 -4.887 7.412 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.972 -6.623 8.801 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.828 -8.032 9.395 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.781 -6.677 9.966 1.00 0.00 H new ATOM 588 N LYS A 41 0.181 -4.389 10.705 1.00 0.00 N ATOM 589 CA LYS A 41 0.104 -3.111 11.389 1.00 0.00 C ATOM 590 C LYS A 41 1.545 -2.649 11.648 1.00 0.00 C ATOM 591 O LYS A 41 1.829 -1.976 12.638 1.00 0.00 O ATOM 592 CB LYS A 41 -0.668 -3.386 12.690 1.00 0.00 C ATOM 593 CG LYS A 41 -1.129 -2.156 13.481 1.00 0.00 C ATOM 594 CD LYS A 41 -1.591 -2.648 14.860 1.00 0.00 C ATOM 595 CE LYS A 41 -2.025 -1.491 15.768 1.00 0.00 C ATOM 596 NZ LYS A 41 -2.332 -1.961 17.136 1.00 0.00 N ATOM 0 H LYS A 41 0.635 -5.096 11.283 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.402 -2.327 10.827 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.546 -3.985 12.447 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -0.038 -3.994 13.339 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.316 -1.437 13.582 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.942 -1.648 12.962 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.421 -3.343 14.737 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -0.781 -3.200 15.338 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.234 -0.742 15.808 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.903 -1.004 15.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.622 -1.153 17.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.104 -2.657 17.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.486 -2.404 17.549 1.00 0.00 H new ATOM 610 N LYS A 42 2.468 -3.056 10.770 1.00 0.00 N ATOM 611 CA LYS A 42 3.899 -2.872 10.927 1.00 0.00 C ATOM 612 C LYS A 42 4.388 -2.002 9.767 1.00 0.00 C ATOM 613 O LYS A 42 4.150 -0.795 9.783 1.00 0.00 O ATOM 614 CB LYS A 42 4.554 -4.263 11.050 1.00 0.00 C ATOM 615 CG LYS A 42 5.993 -4.215 11.590 1.00 0.00 C ATOM 616 CD LYS A 42 6.078 -4.636 13.067 1.00 0.00 C ATOM 617 CE LYS A 42 5.287 -3.708 14.005 1.00 0.00 C ATOM 618 NZ LYS A 42 5.389 -4.134 15.417 1.00 0.00 N ATOM 0 H LYS A 42 2.222 -3.537 9.905 1.00 0.00 H new ATOM 0 HA LYS A 42 4.179 -2.340 11.836 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.947 -4.885 11.708 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.557 -4.743 10.071 1.00 0.00 H new ATOM 0 HG2 LYS A 42 6.625 -4.870 10.991 1.00 0.00 H new ATOM 0 HG3 LYS A 42 6.386 -3.204 11.480 1.00 0.00 H new ATOM 0 HD2 LYS A 42 5.702 -5.654 13.171 1.00 0.00 H new ATOM 0 HD3 LYS A 42 7.123 -4.649 13.375 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.659 -2.688 13.906 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.239 -3.695 13.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.842 -3.483 16.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 5.010 -5.097 15.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 6.386 -4.122 15.712 1.00 0.00 H new ATOM 632 N SER A 43 5.019 -2.593 8.744 1.00 0.00 N ATOM 633 CA SER A 43 5.560 -1.854 7.608 1.00 0.00 C ATOM 634 C SER A 43 4.477 -0.952 7.010 1.00 0.00 C ATOM 635 O SER A 43 4.666 0.262 6.895 1.00 0.00 O ATOM 636 CB SER A 43 6.130 -2.844 6.580 1.00 0.00 C ATOM 637 OG SER A 43 6.861 -2.160 5.584 1.00 0.00 O ATOM 0 H SER A 43 5.166 -3.601 8.686 1.00 0.00 H new ATOM 0 HA SER A 43 6.375 -1.207 7.932 1.00 0.00 H new ATOM 0 HB2 SER A 43 6.775 -3.566 7.081 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.318 -3.407 6.120 1.00 0.00 H new ATOM 0 HG SER A 43 7.218 -2.806 4.939 1.00 0.00 H new ATOM 643 N ALA A 44 3.313 -1.554 6.710 1.00 0.00 N ATOM 644 CA ALA A 44 2.079 -0.900 6.264 1.00 0.00 C ATOM 645 C ALA A 44 1.898 0.477 6.890 1.00 0.00 C ATOM 646 O ALA A 44 1.588 1.472 6.242 1.00 0.00 O ATOM 647 CB ALA A 44 0.891 -1.773 6.674 1.00 0.00 C ATOM 0 H ALA A 44 3.206 -2.566 6.777 1.00 0.00 H new ATOM 0 HA ALA A 44 2.138 -0.776 5.183 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.036 -1.301 6.350 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.982 -2.754 6.207 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.880 -1.887 7.758 1.00 0.00 H new ATOM 653 N HIS A 45 2.085 0.492 8.200 1.00 0.00 N ATOM 654 CA HIS A 45 1.655 1.538 9.101 1.00 0.00 C ATOM 655 C HIS A 45 2.801 2.443 9.516 1.00 0.00 C ATOM 656 O HIS A 45 2.630 3.272 10.409 1.00 0.00 O ATOM 657 CB HIS A 45 1.004 0.862 10.305 1.00 0.00 C ATOM 658 CG HIS A 45 -0.496 0.906 10.244 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.291 1.319 11.282 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.287 0.765 9.128 1.00 0.00 C ATOM 661 CE1 HIS A 45 -2.537 1.428 10.806 1.00 0.00 C ATOM 662 NE2 HIS A 45 -2.587 1.128 9.494 1.00 0.00 N ATOM 0 H HIS A 45 2.566 -0.266 8.684 1.00 0.00 H new ATOM 0 HA HIS A 45 0.940 2.190 8.599 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.333 -0.176 10.357 1.00 0.00 H new ATOM 0 HB3 HIS A 45 1.342 1.350 11.219 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -0.989 1.508 12.238 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.965 0.435 8.151 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.392 1.719 11.398 1.00 0.00 H new ATOM 670 N LYS A 46 3.931 2.321 8.833 1.00 0.00 N ATOM 671 CA LYS A 46 5.030 3.247 8.976 1.00 0.00 C ATOM 672 C LYS A 46 5.522 3.584 7.578 1.00 0.00 C ATOM 673 O LYS A 46 5.192 4.635 7.035 1.00 0.00 O ATOM 674 CB LYS A 46 6.155 2.622 9.812 1.00 0.00 C ATOM 675 CG LYS A 46 5.905 2.614 11.320 1.00 0.00 C ATOM 676 CD LYS A 46 7.128 2.063 12.079 1.00 0.00 C ATOM 677 CE LYS A 46 8.432 2.838 11.792 1.00 0.00 C ATOM 678 NZ LYS A 46 9.193 2.300 10.639 1.00 0.00 N ATOM 0 H LYS A 46 4.105 1.572 8.163 1.00 0.00 H new ATOM 0 HA LYS A 46 4.707 4.150 9.494 1.00 0.00 H new ATOM 0 HB2 LYS A 46 6.309 1.596 9.478 1.00 0.00 H new ATOM 0 HB3 LYS A 46 7.080 3.164 9.614 1.00 0.00 H new ATOM 0 HG2 LYS A 46 5.686 3.626 11.661 1.00 0.00 H new ATOM 0 HG3 LYS A 46 5.029 2.005 11.544 1.00 0.00 H new ATOM 0 HD2 LYS A 46 6.925 2.093 13.150 1.00 0.00 H new ATOM 0 HD3 LYS A 46 7.270 1.016 11.811 1.00 0.00 H new ATOM 0 HE2 LYS A 46 8.191 3.884 11.603 1.00 0.00 H new ATOM 0 HE3 LYS A 46 9.064 2.812 12.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 10.056 1.832 10.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 8.606 1.612 10.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.452 3.079 10.000 1.00 0.00 H new ATOM 692 N ASP A 47 6.332 2.683 7.031 1.00 0.00 N ATOM 693 CA ASP A 47 7.262 2.967 5.957 1.00 0.00 C ATOM 694 C ASP A 47 6.663 2.566 4.608 1.00 0.00 C ATOM 695 O ASP A 47 7.137 3.026 3.571 1.00 0.00 O ATOM 696 CB ASP A 47 8.587 2.233 6.231 1.00 0.00 C ATOM 697 CG ASP A 47 8.945 2.201 7.712 1.00 0.00 C ATOM 698 OD1 ASP A 47 9.528 3.174 8.241 1.00 0.00 O ATOM 699 OD2 ASP A 47 8.530 1.231 8.387 1.00 0.00 O ATOM 0 H ASP A 47 6.356 1.710 7.335 1.00 0.00 H new ATOM 0 HA ASP A 47 7.460 4.038 5.914 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.516 1.212 5.856 1.00 0.00 H new ATOM 0 HB3 ASP A 47 9.389 2.721 5.678 1.00 0.00 H new ATOM 704 N ALA A 48 5.633 1.710 4.623 1.00 0.00 N ATOM 705 CA ALA A 48 5.009 1.172 3.426 1.00 0.00 C ATOM 706 C ALA A 48 3.818 2.015 2.965 1.00 0.00 C ATOM 707 O ALA A 48 3.920 2.683 1.941 1.00 0.00 O ATOM 708 CB ALA A 48 4.599 -0.274 3.681 1.00 0.00 C ATOM 0 H ALA A 48 5.209 1.371 5.487 1.00 0.00 H new ATOM 0 HA ALA A 48 5.736 1.204 2.614 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.130 -0.683 2.786 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.481 -0.864 3.930 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.892 -0.311 4.510 1.00 0.00 H new ATOM 714 N CYS A 49 2.660 1.936 3.642 1.00 0.00 N ATOM 715 CA CYS A 49 1.443 2.499 3.069 1.00 0.00 C ATOM 716 C CYS A 49 1.407 4.012 3.290 1.00 0.00 C ATOM 717 O CYS A 49 1.430 4.777 2.331 1.00 0.00 O ATOM 718 CB CYS A 49 0.163 1.819 3.513 1.00 0.00 C ATOM 719 SG CYS A 49 0.082 0.008 3.355 1.00 0.00 S ATOM 0 H CYS A 49 2.549 1.501 4.558 1.00 0.00 H new ATOM 0 HA CYS A 49 1.486 2.300 1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.009 2.074 4.559 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.661 2.245 2.941 1.00 0.00 H new ATOM 724 N LYS A 50 1.342 4.447 4.556 1.00 0.00 N ATOM 725 CA LYS A 50 1.248 5.853 4.940 1.00 0.00 C ATOM 726 C LYS A 50 2.201 6.793 4.187 1.00 0.00 C ATOM 727 O LYS A 50 1.772 7.851 3.731 1.00 0.00 O ATOM 728 CB LYS A 50 1.478 5.984 6.451 1.00 0.00 C ATOM 729 CG LYS A 50 0.315 5.393 7.254 1.00 0.00 C ATOM 730 CD LYS A 50 0.580 5.596 8.751 1.00 0.00 C ATOM 731 CE LYS A 50 -0.659 5.302 9.606 1.00 0.00 C ATOM 732 NZ LYS A 50 -1.196 3.946 9.381 1.00 0.00 N ATOM 0 H LYS A 50 1.354 3.813 5.355 1.00 0.00 H new ATOM 0 HA LYS A 50 0.244 6.172 4.661 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.403 5.477 6.724 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.602 7.035 6.710 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.621 5.875 6.970 1.00 0.00 H new ATOM 0 HG3 LYS A 50 0.207 4.331 7.032 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.398 4.947 9.064 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.904 6.622 8.925 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.404 5.418 10.660 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.433 6.037 9.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.079 3.829 9.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.387 3.812 8.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.501 3.240 9.699 1.00 0.00 H new ATOM 746 N THR A 51 3.493 6.464 4.125 1.00 0.00 N ATOM 747 CA THR A 51 4.539 7.300 3.544 1.00 0.00 C ATOM 748 C THR A 51 4.180 7.727 2.126 1.00 0.00 C ATOM 749 O THR A 51 3.872 8.896 1.881 1.00 0.00 O ATOM 750 CB THR A 51 5.850 6.504 3.538 1.00 0.00 C ATOM 751 OG1 THR A 51 5.507 5.139 3.405 1.00 0.00 O ATOM 752 CG2 THR A 51 6.630 6.738 4.832 1.00 0.00 C ATOM 0 H THR A 51 3.848 5.580 4.490 1.00 0.00 H new ATOM 0 HA THR A 51 4.648 8.205 4.142 1.00 0.00 H new ATOM 0 HB THR A 51 6.489 6.823 2.715 1.00 0.00 H new ATOM 0 HG1 THR A 51 6.319 4.611 3.256 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.556 6.164 4.807 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.862 7.798 4.930 1.00 0.00 H new ATOM 0 HG23 THR A 51 6.028 6.418 5.683 1.00 0.00 H new ATOM 760 N CYS A 52 4.193 6.774 1.194 1.00 0.00 N ATOM 761 CA CYS A 52 4.002 7.013 -0.235 1.00 0.00 C ATOM 762 C CYS A 52 2.505 7.198 -0.566 1.00 0.00 C ATOM 763 O CYS A 52 1.973 6.740 -1.573 1.00 0.00 O ATOM 764 CB CYS A 52 4.644 5.872 -0.972 1.00 0.00 C ATOM 765 SG CYS A 52 4.628 6.175 -2.762 1.00 0.00 S ATOM 0 H CYS A 52 4.340 5.790 1.418 1.00 0.00 H new ATOM 0 HA CYS A 52 4.478 7.942 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.671 5.743 -0.629 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.115 4.945 -0.750 1.00 0.00 H new ATOM 770 N HIS A 53 1.815 7.918 0.312 1.00 0.00 N ATOM 771 CA HIS A 53 0.421 8.289 0.214 1.00 0.00 C ATOM 772 C HIS A 53 0.223 9.725 0.693 1.00 0.00 C ATOM 773 O HIS A 53 -0.784 10.335 0.351 1.00 0.00 O ATOM 774 CB HIS A 53 -0.438 7.307 1.017 1.00 0.00 C ATOM 775 CG HIS A 53 -1.073 6.256 0.134 1.00 0.00 C ATOM 776 ND1 HIS A 53 -2.322 6.369 -0.431 1.00 0.00 N ATOM 777 CD2 HIS A 53 -0.445 5.190 -0.465 1.00 0.00 C ATOM 778 CE1 HIS A 53 -2.441 5.394 -1.345 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.325 4.644 -1.414 1.00 0.00 N ATOM 0 H HIS A 53 2.248 8.277 1.163 1.00 0.00 H new ATOM 0 HA HIS A 53 0.106 8.239 -0.828 1.00 0.00 H new ATOM 0 HB2 HIS A 53 0.178 6.821 1.773 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.218 7.856 1.546 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -3.029 7.067 -0.198 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.551 4.834 -0.245 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.321 5.231 -1.949 1.00 0.00 H new ATOM 787 N LYS A 54 1.162 10.296 1.459 1.00 0.00 N ATOM 788 CA LYS A 54 1.037 11.667 1.936 1.00 0.00 C ATOM 789 C LYS A 54 0.760 12.633 0.780 1.00 0.00 C ATOM 790 O LYS A 54 -0.071 13.525 0.918 1.00 0.00 O ATOM 791 CB LYS A 54 2.267 12.054 2.757 1.00 0.00 C ATOM 792 CG LYS A 54 2.360 11.150 3.994 1.00 0.00 C ATOM 793 CD LYS A 54 3.421 11.688 4.959 1.00 0.00 C ATOM 794 CE LYS A 54 3.527 10.786 6.196 1.00 0.00 C ATOM 795 NZ LYS A 54 4.498 11.311 7.180 1.00 0.00 N ATOM 0 H LYS A 54 2.015 9.824 1.758 1.00 0.00 H new ATOM 0 HA LYS A 54 0.174 11.736 2.599 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.168 11.954 2.152 1.00 0.00 H new ATOM 0 HB3 LYS A 54 2.201 13.099 3.061 1.00 0.00 H new ATOM 0 HG2 LYS A 54 1.392 11.103 4.494 1.00 0.00 H new ATOM 0 HG3 LYS A 54 2.613 10.133 3.693 1.00 0.00 H new ATOM 0 HD2 LYS A 54 4.386 11.740 4.456 1.00 0.00 H new ATOM 0 HD3 LYS A 54 3.164 12.703 5.262 1.00 0.00 H new ATOM 0 HE2 LYS A 54 2.547 10.697 6.665 1.00 0.00 H new ATOM 0 HE3 LYS A 54 3.826 9.784 5.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 4.540 10.673 8.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 5.439 11.373 6.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 4.199 12.257 7.492 1.00 0.00 H new ATOM 809 N SER A 55 1.405 12.418 -0.372 1.00 0.00 N ATOM 810 CA SER A 55 1.011 13.070 -1.612 1.00 0.00 C ATOM 811 C SER A 55 -0.274 12.431 -2.158 1.00 0.00 C ATOM 812 O SER A 55 -1.352 12.996 -1.991 1.00 0.00 O ATOM 813 CB SER A 55 2.176 13.046 -2.609 1.00 0.00 C ATOM 814 OG SER A 55 3.351 13.499 -1.964 1.00 0.00 O ATOM 0 H SER A 55 2.206 11.793 -0.464 1.00 0.00 H new ATOM 0 HA SER A 55 0.780 14.119 -1.429 1.00 0.00 H new ATOM 0 HB2 SER A 55 2.323 12.036 -2.990 1.00 0.00 H new ATOM 0 HB3 SER A 55 1.950 13.680 -3.466 1.00 0.00 H new ATOM 0 HG SER A 55 4.099 13.484 -2.597 1.00 0.00 H new ATOM 820 N ASN A 56 -0.173 11.256 -2.800 1.00 0.00 N ATOM 821 CA ASN A 56 -1.304 10.588 -3.443 1.00 0.00 C ATOM 822 C ASN A 56 -2.014 11.576 -4.394 1.00 0.00 C ATOM 823 O ASN A 56 -1.365 12.493 -4.897 1.00 0.00 O ATOM 824 CB ASN A 56 -2.173 9.963 -2.337 1.00 0.00 C ATOM 825 CG ASN A 56 -3.329 9.122 -2.837 1.00 0.00 C ATOM 826 OD1 ASN A 56 -4.449 9.620 -2.871 1.00 0.00 O ATOM 827 ND2 ASN A 56 -3.077 7.897 -3.278 1.00 0.00 N ATOM 0 H ASN A 56 0.705 10.743 -2.885 1.00 0.00 H new ATOM 0 HA ASN A 56 -1.004 9.764 -4.090 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -1.539 9.343 -1.703 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -2.568 10.762 -1.710 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -3.831 7.329 -3.665 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -2.129 7.523 -3.230 1.00 0.00 H new ATOM 834 N ASN A 57 -3.310 11.408 -4.670 1.00 0.00 N ATOM 835 CA ASN A 57 -4.123 12.351 -5.431 1.00 0.00 C ATOM 836 C ASN A 57 -5.519 12.532 -4.809 1.00 0.00 C ATOM 837 O ASN A 57 -6.367 13.182 -5.413 1.00 0.00 O ATOM 838 CB ASN A 57 -4.184 11.907 -6.905 1.00 0.00 C ATOM 839 CG ASN A 57 -2.939 12.344 -7.676 1.00 0.00 C ATOM 840 OD1 ASN A 57 -2.685 13.538 -7.811 1.00 0.00 O ATOM 841 ND2 ASN A 57 -2.149 11.419 -8.214 1.00 0.00 N ATOM 0 H ASN A 57 -3.834 10.589 -4.360 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.654 13.334 -5.394 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.282 10.823 -6.955 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -5.071 12.329 -7.376 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -1.324 11.699 -8.744 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -2.368 10.430 -8.096 1.00 0.00 H new ATOM 848 N GLY A 58 -5.781 12.012 -3.598 1.00 0.00 N ATOM 849 CA GLY A 58 -7.050 12.247 -2.916 1.00 0.00 C ATOM 850 C GLY A 58 -7.095 11.617 -1.517 1.00 0.00 C ATOM 851 O GLY A 58 -7.008 12.336 -0.522 1.00 0.00 O ATOM 0 H GLY A 58 -5.127 11.428 -3.077 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -7.220 13.320 -2.832 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.863 11.842 -3.519 1.00 0.00 H new ATOM 855 N PRO A 59 -7.267 10.289 -1.410 1.00 0.00 N ATOM 856 CA PRO A 59 -7.306 9.561 -0.142 1.00 0.00 C ATOM 857 C PRO A 59 -5.980 9.657 0.625 1.00 0.00 C ATOM 858 O PRO A 59 -5.168 8.731 0.625 1.00 0.00 O ATOM 859 CB PRO A 59 -7.690 8.121 -0.510 1.00 0.00 C ATOM 860 CG PRO A 59 -7.300 7.994 -1.978 1.00 0.00 C ATOM 861 CD PRO A 59 -7.537 9.394 -2.525 1.00 0.00 C ATOM 0 HA PRO A 59 -8.033 9.990 0.547 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.158 7.397 0.107 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.755 7.943 -0.364 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -6.260 7.688 -2.093 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -7.910 7.252 -2.494 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.878 9.604 -3.368 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -8.560 9.509 -2.884 1.00 0.00 H new ATOM 869 N THR A 60 -5.795 10.776 1.331 1.00 0.00 N ATOM 870 CA THR A 60 -4.651 11.020 2.195 1.00 0.00 C ATOM 871 C THR A 60 -5.068 11.848 3.419 1.00 0.00 C ATOM 872 O THR A 60 -4.549 12.928 3.683 1.00 0.00 O ATOM 873 CB THR A 60 -3.497 11.596 1.363 1.00 0.00 C ATOM 874 OG1 THR A 60 -2.315 11.590 2.124 1.00 0.00 O ATOM 875 CG2 THR A 60 -3.724 12.995 0.774 1.00 0.00 C ATOM 0 H THR A 60 -6.456 11.552 1.313 1.00 0.00 H new ATOM 0 HA THR A 60 -4.270 10.090 2.617 1.00 0.00 H new ATOM 0 HB THR A 60 -3.424 10.938 0.497 1.00 0.00 H new ATOM 0 HG1 THR A 60 -1.615 11.106 1.638 1.00 0.00 H new ATOM 0 HG21 THR A 60 -2.844 13.298 0.207 1.00 0.00 H new ATOM 0 HG22 THR A 60 -4.592 12.976 0.114 1.00 0.00 H new ATOM 0 HG23 THR A 60 -3.898 13.706 1.582 1.00 0.00 H new ATOM 883 N LYS A 61 -6.020 11.314 4.193 1.00 0.00 N ATOM 884 CA LYS A 61 -6.320 11.818 5.532 1.00 0.00 C ATOM 885 C LYS A 61 -6.135 10.716 6.572 1.00 0.00 C ATOM 886 O LYS A 61 -5.252 10.801 7.421 1.00 0.00 O ATOM 887 CB LYS A 61 -7.625 12.620 5.596 1.00 0.00 C ATOM 888 CG LYS A 61 -8.843 11.797 5.214 1.00 0.00 C ATOM 889 CD LYS A 61 -10.091 12.680 5.089 1.00 0.00 C ATOM 890 CE LYS A 61 -11.318 11.814 4.769 1.00 0.00 C ATOM 891 NZ LYS A 61 -12.555 12.617 4.657 1.00 0.00 N ATOM 0 H LYS A 61 -6.600 10.525 3.908 1.00 0.00 H new ATOM 0 HA LYS A 61 -5.586 12.578 5.802 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.758 13.009 6.606 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.550 13.480 4.930 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.659 11.287 4.268 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -9.014 11.025 5.964 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -10.254 13.227 6.018 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -9.944 13.422 4.304 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -11.149 11.278 3.835 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -11.444 11.063 5.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -13.357 11.991 4.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -12.733 13.108 5.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -12.447 13.317 3.896 1.00 0.00 H new ATOM 905 N CYS A 62 -6.930 9.655 6.444 1.00 0.00 N ATOM 906 CA CYS A 62 -6.807 8.437 7.232 1.00 0.00 C ATOM 907 C CYS A 62 -7.644 7.329 6.591 1.00 0.00 C ATOM 908 O CYS A 62 -7.101 6.395 5.999 1.00 0.00 O ATOM 909 CB CYS A 62 -7.214 8.671 8.671 1.00 0.00 C ATOM 910 SG CYS A 62 -7.270 7.117 9.632 1.00 0.00 S ATOM 0 H CYS A 62 -7.696 9.621 5.771 1.00 0.00 H new ATOM 0 HA CYS A 62 -5.762 8.127 7.243 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.511 9.360 9.138 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -8.194 9.148 8.697 1.00 0.00 H new ATOM 915 N GLY A 63 -8.970 7.476 6.659 1.00 0.00 N ATOM 916 CA GLY A 63 -9.920 6.624 5.963 1.00 0.00 C ATOM 917 C GLY A 63 -9.863 6.930 4.470 1.00 0.00 C ATOM 918 O GLY A 63 -10.731 7.620 3.941 1.00 0.00 O ATOM 0 H GLY A 63 -9.416 8.208 7.213 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -9.685 5.575 6.141 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -10.927 6.794 6.344 1.00 0.00 H new ATOM 922 N GLY A 64 -8.784 6.484 3.824 1.00 0.00 N ATOM 923 CA GLY A 64 -8.546 6.641 2.401 1.00 0.00 C ATOM 924 C GLY A 64 -8.480 5.264 1.752 1.00 0.00 C ATOM 925 O GLY A 64 -9.454 4.800 1.166 1.00 0.00 O ATOM 0 H GLY A 64 -8.030 5.988 4.300 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -9.343 7.232 1.949 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.614 7.181 2.233 1.00 0.00 H new ATOM 929 N CYS A 65 -7.330 4.599 1.888 1.00 0.00 N ATOM 930 CA CYS A 65 -7.151 3.217 1.456 1.00 0.00 C ATOM 931 C CYS A 65 -8.068 2.284 2.260 1.00 0.00 C ATOM 932 O CYS A 65 -8.595 1.319 1.715 1.00 0.00 O ATOM 933 CB CYS A 65 -5.690 2.839 1.546 1.00 0.00 C ATOM 934 SG CYS A 65 -5.175 2.785 3.281 1.00 0.00 S ATOM 0 H CYS A 65 -6.494 5.010 2.304 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.444 3.111 0.411 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -5.527 1.868 1.079 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -5.084 3.562 1.000 1.00 0.00 H new ATOM 939 N HIS A 66 -8.292 2.596 3.542 1.00 0.00 N ATOM 940 CA HIS A 66 -9.304 1.945 4.361 1.00 0.00 C ATOM 941 C HIS A 66 -10.668 2.545 4.034 1.00 0.00 C ATOM 942 O HIS A 66 -10.913 3.708 4.353 1.00 0.00 O ATOM 943 CB HIS A 66 -8.999 2.151 5.848 1.00 0.00 C ATOM 944 CG HIS A 66 -7.802 1.382 6.331 1.00 0.00 C ATOM 945 ND1 HIS A 66 -7.733 0.016 6.468 1.00 0.00 N ATOM 946 CD2 HIS A 66 -6.682 1.920 6.899 1.00 0.00 C ATOM 947 CE1 HIS A 66 -6.592 -0.261 7.122 1.00 0.00 C ATOM 948 NE2 HIS A 66 -5.915 0.868 7.410 1.00 0.00 N ATOM 0 H HIS A 66 -7.767 3.316 4.039 1.00 0.00 H new ATOM 0 HA HIS A 66 -9.304 0.876 4.149 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -8.836 3.213 6.033 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -9.870 1.855 6.433 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -8.420 -0.661 6.135 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -6.433 2.970 6.945 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.262 -1.256 7.382 1.00 0.00 H new ATOM 956 N ILE A 67 -11.559 1.749 3.443 1.00 0.00 N ATOM 957 CA ILE A 67 -12.935 2.152 3.204 1.00 0.00 C ATOM 958 C ILE A 67 -13.701 2.050 4.524 1.00 0.00 C ATOM 959 O ILE A 67 -14.003 0.944 4.975 1.00 0.00 O ATOM 960 CB ILE A 67 -13.557 1.271 2.103 1.00 0.00 C ATOM 961 CG1 ILE A 67 -12.718 1.256 0.810 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.000 1.710 1.810 1.00 0.00 C ATOM 963 CD1 ILE A 67 -12.422 2.643 0.230 1.00 0.00 C ATOM 0 H ILE A 67 -11.342 0.807 3.118 1.00 0.00 H new ATOM 0 HA ILE A 67 -12.983 3.182 2.852 1.00 0.00 H new ATOM 0 HB ILE A 67 -13.568 0.249 2.483 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -11.773 0.751 1.010 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -13.242 0.666 0.058 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -15.422 1.076 1.030 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -15.599 1.618 2.716 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.004 2.748 1.476 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -11.828 2.539 -0.678 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -13.360 3.146 -0.006 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -11.868 3.232 0.961 1.00 0.00 H new ATOM 975 N LYS A 68 -14.012 3.191 5.141 1.00 0.00 N ATOM 976 CA LYS A 68 -14.873 3.312 6.300 1.00 0.00 C ATOM 977 C LYS A 68 -15.570 4.666 6.166 1.00 0.00 C ATOM 978 O LYS A 68 -15.029 5.489 5.393 1.00 0.00 O ATOM 979 CB LYS A 68 -14.041 3.248 7.590 1.00 0.00 C ATOM 980 CG LYS A 68 -14.960 2.979 8.786 1.00 0.00 C ATOM 981 CD LYS A 68 -14.240 3.215 10.118 1.00 0.00 C ATOM 982 CE LYS A 68 -15.085 2.689 11.287 1.00 0.00 C ATOM 983 NZ LYS A 68 -16.456 3.244 11.276 1.00 0.00 N ATOM 984 OXT LYS A 68 -16.604 4.857 6.842 1.00 0.00 O ATOM 0 H LYS A 68 -13.650 4.091 4.826 1.00 0.00 H new ATOM 0 HA LYS A 68 -15.599 2.500 6.351 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -13.291 2.461 7.511 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -13.505 4.186 7.735 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -15.835 3.626 8.726 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -15.320 1.951 8.744 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -13.271 2.715 10.108 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -14.048 4.280 10.251 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -15.134 1.601 11.238 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -14.599 2.944 12.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -16.924 3.030 12.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -16.412 4.275 11.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -16.997 2.818 10.496 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.531 -6.899 -5.036 1.00 0.00 FE HETATM 1000 CHA HEC A 69 3.562 -9.552 -3.038 1.00 0.00 C HETATM 1001 CHB HEC A 69 6.080 -9.005 -7.240 1.00 0.00 C HETATM 1002 CHC HEC A 69 4.762 -4.267 -7.220 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.338 -4.718 -2.573 1.00 0.00 C HETATM 1004 NA HEC A 69 4.822 -8.905 -5.096 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.302 -9.791 -4.200 1.00 0.00 C HETATM 1006 C2A HEC A 69 4.616 -11.107 -4.682 1.00 0.00 C HETATM 1007 C3A HEC A 69 5.425 -10.973 -5.789 1.00 0.00 C HETATM 1008 C4A HEC A 69 5.491 -9.561 -6.094 1.00 0.00 C HETATM 1009 CMA HEC A 69 6.041 -12.111 -6.572 1.00 0.00 C HETATM 1010 CAA HEC A 69 4.045 -12.377 -4.114 1.00 0.00 C HETATM 1011 CBA HEC A 69 2.518 -12.513 -4.315 1.00 0.00 C HETATM 1012 CGA HEC A 69 2.004 -12.113 -5.704 1.00 0.00 C HETATM 1013 O1A HEC A 69 1.257 -11.112 -5.805 1.00 0.00 O HETATM 1014 O2A HEC A 69 2.282 -12.842 -6.676 1.00 0.00 O HETATM 1015 NB HEC A 69 5.324 -6.667 -6.886 1.00 0.00 N HETATM 1016 C1B HEC A 69 5.928 -7.658 -7.598 1.00 0.00 C HETATM 1017 C2B HEC A 69 6.357 -7.086 -8.854 1.00 0.00 C HETATM 1018 C3B HEC A 69 5.921 -5.775 -8.881 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.285 -5.509 -7.609 1.00 0.00 C HETATM 1020 CMB HEC A 69 7.131 -7.805 -9.936 1.00 0.00 C HETATM 1021 CAB HEC A 69 6.118 -4.774 -10.005 1.00 0.00 C HETATM 1022 CBB HEC A 69 5.256 -5.054 -11.240 1.00 0.00 C HETATM 1023 NC HEC A 69 4.192 -4.855 -4.892 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.334 -3.989 -5.926 1.00 0.00 C HETATM 1025 C2C HEC A 69 3.912 -2.690 -5.458 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.663 -2.796 -4.111 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.723 -4.196 -3.792 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.709 -1.449 -6.270 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.515 -1.663 -3.112 1.00 0.00 C HETATM 1030 CBC HEC A 69 2.206 -0.874 -3.197 1.00 0.00 C HETATM 1031 ND HEC A 69 3.634 -7.099 -3.129 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.265 -6.070 -2.329 1.00 0.00 C HETATM 1033 C2D HEC A 69 2.681 -6.616 -1.136 1.00 0.00 C HETATM 1034 C3D HEC A 69 2.718 -7.984 -1.258 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.329 -8.281 -2.536 1.00 0.00 C HETATM 1036 CMD HEC A 69 2.041 -5.809 -0.034 1.00 0.00 C HETATM 1037 CAD HEC A 69 2.163 -8.957 -0.248 1.00 0.00 C HETATM 1038 CBD HEC A 69 0.641 -9.067 -0.348 1.00 0.00 C HETATM 1039 CGD HEC A 69 0.050 -9.575 0.955 1.00 0.00 C HETATM 1040 O1D HEC A 69 -0.542 -10.672 0.931 1.00 0.00 O HETATM 1041 O2D HEC A 69 0.191 -8.845 1.959 1.00 0.00 O HETATM 0 HMD3 HEC A 69 2.775 -5.121 0.387 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.202 -5.242 -0.438 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 1.683 -6.480 0.747 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 4.645 -1.176 -6.757 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 2.946 -1.630 -7.027 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.388 -0.636 -5.618 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 8.083 -8.150 -9.534 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.555 -8.660 -10.288 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 7.314 -7.123 -10.767 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 6.685 -12.697 -5.916 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 5.251 -12.748 -6.970 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 6.632 -11.709 -7.395 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 0.217 -8.092 -0.589 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 0.373 -9.742 -1.161 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 2.116 -0.424 -4.186 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.365 -1.545 -3.026 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 2.204 -0.090 -2.440 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.500 -6.039 -11.638 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 4.202 -5.025 -10.962 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 5.452 -4.297 -12.000 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 2.233 -13.548 -4.124 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 2.013 -11.900 -3.568 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 2.610 -9.939 -0.404 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 2.440 -8.637 0.756 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 4.542 -13.229 -4.579 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 4.268 -12.421 -3.048 1.00 0.00 H new HETATM 0 HHD HEC A 69 3.081 -4.029 -1.769 1.00 0.00 H new HETATM 0 HHC HEC A 69 4.687 -3.480 -7.970 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.683 -9.649 -7.880 1.00 0.00 H new HETATM 0 HHA HEC A 69 3.149 -10.406 -2.501 1.00 0.00 H new HETATM 0 H2D HEC A 69 -0.239 -9.266 2.733 1.00 0.00 H new HETATM 1074 FE HEC A 70 -1.033 3.133 -2.682 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.328 4.496 -4.882 1.00 0.00 C HETATM 1076 CHB HEC A 70 -3.532 1.305 -1.137 1.00 0.00 C HETATM 1077 CHC HEC A 70 1.335 1.668 -0.613 1.00 0.00 C HETATM 1078 CHD HEC A 70 1.507 5.038 -4.140 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.059 2.907 -2.981 1.00 0.00 N HETATM 1080 C1A HEC A 70 -3.778 3.553 -3.952 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.152 3.130 -3.815 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.216 2.252 -2.758 1.00 0.00 C HETATM 1083 C4A HEC A 70 -3.879 2.111 -2.227 1.00 0.00 C HETATM 1084 CMA HEC A 70 -6.474 1.568 -2.278 1.00 0.00 C HETATM 1085 CAA HEC A 70 -6.340 3.611 -4.620 1.00 0.00 C HETATM 1086 CBA HEC A 70 -6.995 4.878 -4.051 1.00 0.00 C HETATM 1087 CGA HEC A 70 -6.328 6.147 -4.565 1.00 0.00 C HETATM 1088 O1A HEC A 70 -6.899 6.757 -5.494 1.00 0.00 O HETATM 1089 O2A HEC A 70 -5.255 6.488 -4.025 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.096 1.805 -1.095 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.228 1.198 -0.637 1.00 0.00 C HETATM 1092 C2B HEC A 70 -1.846 0.338 0.458 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.481 0.455 0.631 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.010 1.364 -0.391 1.00 0.00 C HETATM 1095 CMB HEC A 70 -2.781 -0.579 1.202 1.00 0.00 C HETATM 1096 CAB HEC A 70 0.392 -0.338 1.597 1.00 0.00 C HETATM 1097 CBB HEC A 70 0.340 -1.849 1.336 1.00 0.00 C HETATM 1098 NC HEC A 70 1.062 3.259 -2.477 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.795 2.529 -1.600 1.00 0.00 C HETATM 1100 C2C HEC A 70 3.193 2.795 -1.851 1.00 0.00 C HETATM 1101 C3C HEC A 70 3.249 3.792 -2.808 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.881 4.075 -3.199 1.00 0.00 C HETATM 1103 CMC HEC A 70 4.354 2.115 -1.145 1.00 0.00 C HETATM 1104 CAC HEC A 70 4.484 4.481 -3.394 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.839 3.767 -3.271 1.00 0.00 C HETATM 1106 ND HEC A 70 -0.941 4.559 -4.195 1.00 0.00 N HETATM 1107 C1D HEC A 70 0.191 5.222 -4.579 1.00 0.00 C HETATM 1108 C2D HEC A 70 -0.193 6.161 -5.604 1.00 0.00 C HETATM 1109 C3D HEC A 70 -1.549 6.024 -5.805 1.00 0.00 C HETATM 1110 C4D HEC A 70 -2.012 4.967 -4.936 1.00 0.00 C HETATM 1111 CMD HEC A 70 0.734 7.086 -6.354 1.00 0.00 C HETATM 1112 CAD HEC A 70 -2.374 6.874 -6.742 1.00 0.00 C HETATM 1113 CBD HEC A 70 -2.221 6.457 -8.215 1.00 0.00 C HETATM 1114 CGD HEC A 70 -2.125 7.629 -9.193 1.00 0.00 C HETATM 1115 O1D HEC A 70 -2.177 8.789 -8.730 1.00 0.00 O HETATM 1116 O2D HEC A 70 -1.968 7.343 -10.400 1.00 0.00 O HETATM 0 HMD3 HEC A 70 1.233 7.751 -5.649 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 1.480 6.498 -6.889 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 0.159 7.678 -7.066 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 4.292 2.308 -0.074 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 4.309 1.041 -1.323 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 5.295 2.508 -1.531 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.578 0.007 1.660 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.214 -1.299 0.507 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.229 -1.110 1.978 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.204 2.319 -1.976 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -6.889 0.962 -3.084 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.238 0.928 -1.428 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -1.327 5.841 -8.315 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -3.071 5.834 -8.494 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 6.075 3.614 -2.218 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.789 2.802 -3.776 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 6.615 4.378 -3.732 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -0.685 -2.202 1.446 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 0.689 -2.056 0.324 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 0.980 -2.364 2.052 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -8.052 4.891 -4.318 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -6.941 4.856 -2.963 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -3.424 6.807 -6.457 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -2.080 7.918 -6.632 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -6.020 3.806 -5.644 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -7.084 2.816 -4.665 1.00 0.00 H new HETATM 0 HHD HEC A 70 2.283 5.681 -4.555 1.00 0.00 H new HETATM 0 HHC HEC A 70 2.075 1.196 0.034 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.319 0.729 -0.651 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.044 4.886 -5.606 1.00 0.00 H new HETATM 0 H2D HEC A 70 -2.132 8.138 -10.949 1.00 0.00 H new HETATM 0 H2A HEC A 70 -5.179 6.057 -3.148 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.258 1.032 8.448 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.192 -2.322 9.200 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.092 1.744 11.277 1.00 0.00 C HETATM 1152 CHC HEC A 71 -4.031 4.422 7.694 1.00 0.00 C HETATM 1153 CHD HEC A 71 -2.953 0.361 5.263 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.001 -0.088 9.975 1.00 0.00 N HETATM 1155 C1A HEC A 71 -4.811 -1.438 10.100 1.00 0.00 C HETATM 1156 C2A HEC A 71 -5.413 -1.831 11.350 1.00 0.00 C HETATM 1157 C3A HEC A 71 -5.946 -0.706 11.937 1.00 0.00 C HETATM 1158 C4A HEC A 71 -5.709 0.408 11.042 1.00 0.00 C HETATM 1159 CMA HEC A 71 -6.567 -0.680 13.314 1.00 0.00 C HETATM 1160 CAA HEC A 71 -5.535 -3.236 11.890 1.00 0.00 C HETATM 1161 CBA HEC A 71 -6.745 -3.975 11.310 1.00 0.00 C HETATM 1162 CGA HEC A 71 -7.639 -4.533 12.403 1.00 0.00 C HETATM 1163 O1A HEC A 71 -7.418 -5.705 12.776 1.00 0.00 O HETATM 1164 O2A HEC A 71 -8.541 -3.784 12.836 1.00 0.00 O HETATM 1165 NB HEC A 71 -4.932 2.763 9.326 1.00 0.00 N HETATM 1166 C1B HEC A 71 -5.701 2.816 10.456 1.00 0.00 C HETATM 1167 C2B HEC A 71 -6.014 4.212 10.697 1.00 0.00 C HETATM 1168 C3B HEC A 71 -5.448 4.941 9.674 1.00 0.00 C HETATM 1169 C4B HEC A 71 -4.717 4.022 8.842 1.00 0.00 C HETATM 1170 CMB HEC A 71 -6.816 4.768 11.846 1.00 0.00 C HETATM 1171 CAB HEC A 71 -5.624 6.406 9.323 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.454 7.277 9.794 1.00 0.00 C HETATM 1173 NC HEC A 71 -3.493 2.196 6.822 1.00 0.00 N HETATM 1174 C1C HEC A 71 -3.536 3.546 6.757 1.00 0.00 C HETATM 1175 C2C HEC A 71 -3.059 3.955 5.460 1.00 0.00 C HETATM 1176 C3C HEC A 71 -2.975 2.813 4.696 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.083 1.699 5.618 1.00 0.00 C HETATM 1178 CMC HEC A 71 -2.949 5.377 4.954 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.357 2.720 3.228 1.00 0.00 C HETATM 1180 CBC HEC A 71 -2.800 3.808 2.293 1.00 0.00 C HETATM 1181 ND HEC A 71 -3.584 -0.661 7.452 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.125 -0.689 6.163 1.00 0.00 C HETATM 1183 C2D HEC A 71 -2.875 -2.066 5.831 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.169 -2.821 6.940 1.00 0.00 C HETATM 1185 C4D HEC A 71 -3.661 -1.925 7.963 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.451 -2.586 4.482 1.00 0.00 C HETATM 1187 CAD HEC A 71 -3.225 -4.325 6.951 1.00 0.00 C HETATM 1188 CBD HEC A 71 -4.394 -4.817 6.103 1.00 0.00 C HETATM 1189 CGD HEC A 71 -4.534 -6.319 6.207 1.00 0.00 C HETATM 1190 O1D HEC A 71 -3.543 -6.997 5.867 1.00 0.00 O HETATM 1191 O2D HEC A 71 -5.630 -6.745 6.626 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.208 -2.332 3.740 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.500 -2.133 4.200 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.337 -3.669 4.529 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -3.935 5.842 4.959 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -2.277 5.942 5.600 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -2.556 5.372 3.938 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -7.820 4.343 11.829 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -6.330 4.511 12.787 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -6.880 5.852 11.754 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -7.413 -1.367 13.345 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -5.826 -0.984 14.053 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -6.911 0.330 13.539 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -5.316 -4.337 6.432 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -4.240 -4.532 5.062 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -3.148 4.786 2.625 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -1.710 3.784 2.315 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -3.147 3.626 1.276 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -4.360 7.205 10.877 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -3.532 6.932 9.326 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -4.637 8.314 9.514 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -7.320 -3.295 10.682 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -6.402 -4.788 10.670 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.290 -4.733 6.566 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -3.333 -4.684 7.974 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -4.627 -3.792 11.659 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -5.620 -3.200 12.976 1.00 0.00 H new HETATM 0 HHD HEC A 71 -2.704 0.121 4.229 1.00 0.00 H new HETATM 0 HHC HEC A 71 -3.879 5.489 7.531 1.00 0.00 H new HETATM 0 HHB HEC A 71 -6.724 1.957 12.139 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.120 -3.374 9.478 1.00 0.00 H new HETATM 0 H2D HEC A 71 -5.812 -7.623 6.231 1.00 0.00 H new HETATM 0 H2A HEC A 71 -9.059 -4.257 13.520 1.00 0.00 H new