USER MOD reduce.3.24.130724 H: found=0, std=0, add=586, rem=0, adj=20 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 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 70 HEC H2D : A 70 HEC O2D : A 70 HEC CGD :(short bond) 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 NoAdj-H: A 71 HEC H2D : A 71 HEC O2D : A 71 HEC CGD :(short bond) USER MOD Set 1.1: A 9 LYS NZ :NH3+ -171:sc= 1.12 (180deg=0.797) USER MOD Set 1.2: A 71 HEC O2A : rot 100:sc= 1.48 USER MOD Single : A 1 ALA N :NH3+ -142:sc= 1.39 (180deg=-0.747) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 151:sc= 1.25 USER MOD Single : A 8 ASN : amide:sc= -0.145 K(o=-0.15,f=-4.3!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0.0894 K(o=0.089,f=-4!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.00107 USER MOD Single : A 18 LYS NZ :NH3+ -147:sc= 0.974 (180deg=0.588) USER MOD Single : A 23 LYS NZ :NH3+ -150:sc= 1.13 (180deg=0.305) USER MOD Single : A 33 THR OG1 : rot 13:sc= 0.701 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+ 172:sc= 0 (180deg=-0.0514) USER MOD Single : A 43 SER OG : rot 140:sc= 1.39 USER MOD Single : A 46 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.136) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 35:sc= 1.06 USER MOD Single : A 54 LYS NZ :NH3+ -164:sc= 1.11 (180deg=0.574) USER MOD Single : A 55 SER OG : rot -160:sc= 0.177 USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 60 THR OG1 : rot -140:sc= 0.0145 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 178:sc= 0.00249 (180deg=0.00235) USER MOD Single : A 69 HEC O2A : rot 166:sc= 0 USER MOD Single : A 69 HEC O2D : rot -140:sc= 0.774 USER MOD Single : A 70 HEC O2A : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.926 -10.817 -6.852 1.00 0.00 N ATOM 2 CA ALA A 1 -3.279 -10.506 -8.241 1.00 0.00 C ATOM 3 C ALA A 1 -2.300 -9.441 -8.687 1.00 0.00 C ATOM 4 O ALA A 1 -1.452 -9.080 -7.865 1.00 0.00 O ATOM 5 CB ALA A 1 -3.326 -11.694 -9.183 1.00 0.00 C ATOM 0 H1 ALA A 1 -3.035 -11.838 -6.686 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.939 -10.541 -6.675 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.553 -10.293 -6.209 1.00 0.00 H new ATOM 0 HA ALA A 1 -4.310 -10.155 -8.279 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.596 -11.355 -10.183 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.347 -12.173 -9.214 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.069 -12.409 -8.830 1.00 0.00 H new ATOM 13 N ASP A 2 -2.501 -8.954 -9.908 1.00 0.00 N ATOM 14 CA ASP A 2 -2.593 -7.546 -10.249 1.00 0.00 C ATOM 15 C ASP A 2 -3.346 -6.757 -9.170 1.00 0.00 C ATOM 16 O ASP A 2 -3.026 -5.599 -8.919 1.00 0.00 O ATOM 17 CB ASP A 2 -3.369 -7.458 -11.577 1.00 0.00 C ATOM 18 CG ASP A 2 -4.786 -8.018 -11.478 1.00 0.00 C ATOM 19 OD1 ASP A 2 -4.957 -8.967 -10.674 1.00 0.00 O ATOM 20 OD2 ASP A 2 -5.657 -7.486 -12.193 1.00 0.00 O ATOM 0 H ASP A 2 -2.608 -9.561 -10.720 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.594 -7.118 -10.331 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.417 -6.417 -11.895 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.822 -8.002 -12.348 1.00 0.00 H new ATOM 25 N VAL A 3 -4.329 -7.385 -8.530 1.00 0.00 N ATOM 26 CA VAL A 3 -5.037 -6.829 -7.387 1.00 0.00 C ATOM 27 C VAL A 3 -5.010 -7.782 -6.184 1.00 0.00 C ATOM 28 O VAL A 3 -4.774 -8.984 -6.321 1.00 0.00 O ATOM 29 CB VAL A 3 -6.464 -6.451 -7.795 1.00 0.00 C ATOM 30 CG1 VAL A 3 -6.469 -5.227 -8.719 1.00 0.00 C ATOM 31 CG2 VAL A 3 -7.241 -7.599 -8.443 1.00 0.00 C ATOM 0 H VAL A 3 -4.660 -8.312 -8.799 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.524 -5.922 -7.065 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.979 -6.208 -6.866 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.495 -4.982 -8.992 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.019 -4.379 -8.203 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.897 -5.449 -9.620 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.242 -7.258 -8.705 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.722 -7.927 -9.343 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.313 -8.431 -7.742 1.00 0.00 H new ATOM 41 N VAL A 4 -5.203 -7.243 -4.983 1.00 0.00 N ATOM 42 CA VAL A 4 -5.257 -7.986 -3.728 1.00 0.00 C ATOM 43 C VAL A 4 -6.283 -7.284 -2.817 1.00 0.00 C ATOM 44 O VAL A 4 -6.508 -6.086 -2.971 1.00 0.00 O ATOM 45 CB VAL A 4 -3.828 -8.055 -3.143 1.00 0.00 C ATOM 46 CG1 VAL A 4 -3.815 -8.511 -1.685 1.00 0.00 C ATOM 47 CG2 VAL A 4 -2.908 -8.991 -3.940 1.00 0.00 C ATOM 0 H VAL A 4 -5.331 -6.239 -4.853 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.589 -9.017 -3.851 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.453 -7.034 -3.210 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.787 -8.542 -1.323 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.392 -7.812 -1.080 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.256 -9.505 -1.611 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.917 -9.001 -3.485 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.321 -10.000 -3.933 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.832 -8.637 -4.968 1.00 0.00 H new ATOM 57 N THR A 5 -6.924 -8.002 -1.886 1.00 0.00 N ATOM 58 CA THR A 5 -8.023 -7.471 -1.078 1.00 0.00 C ATOM 59 C THR A 5 -7.928 -8.026 0.343 1.00 0.00 C ATOM 60 O THR A 5 -7.910 -9.245 0.500 1.00 0.00 O ATOM 61 CB THR A 5 -9.361 -7.869 -1.728 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.357 -7.513 -3.097 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.551 -7.184 -1.050 1.00 0.00 C ATOM 0 H THR A 5 -6.692 -8.972 -1.673 1.00 0.00 H new ATOM 0 HA THR A 5 -7.961 -6.384 -1.029 1.00 0.00 H new ATOM 0 HB THR A 5 -9.468 -8.948 -1.612 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.210 -7.770 -3.504 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.475 -7.492 -1.539 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.584 -7.469 0.001 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.442 -6.102 -1.129 1.00 0.00 H new ATOM 71 N TYR A 6 -7.851 -7.159 1.362 1.00 0.00 N ATOM 72 CA TYR A 6 -7.852 -7.555 2.771 1.00 0.00 C ATOM 73 C TYR A 6 -9.031 -6.850 3.463 1.00 0.00 C ATOM 74 O TYR A 6 -9.196 -5.638 3.321 1.00 0.00 O ATOM 75 CB TYR A 6 -6.522 -7.172 3.447 1.00 0.00 C ATOM 76 CG TYR A 6 -5.277 -8.023 3.183 1.00 0.00 C ATOM 77 CD1 TYR A 6 -4.876 -8.357 1.876 1.00 0.00 C ATOM 78 CD2 TYR A 6 -4.426 -8.366 4.256 1.00 0.00 C ATOM 79 CE1 TYR A 6 -3.703 -9.101 1.662 1.00 0.00 C ATOM 80 CE2 TYR A 6 -3.182 -8.984 4.023 1.00 0.00 C ATOM 81 CZ TYR A 6 -2.823 -9.362 2.719 1.00 0.00 C ATOM 82 OH TYR A 6 -1.660 -10.025 2.454 1.00 0.00 O ATOM 0 H TYR A 6 -7.786 -6.150 1.226 1.00 0.00 H new ATOM 0 HA TYR A 6 -7.960 -8.637 2.853 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.288 -6.149 3.154 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.692 -7.164 4.524 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.473 -8.040 1.033 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.733 -8.152 5.269 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.479 -9.475 0.674 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.506 -9.167 4.845 1.00 0.00 H new ATOM 0 HH TYR A 6 -0.971 -9.744 3.091 1.00 0.00 H new ATOM 92 N GLU A 7 -9.857 -7.602 4.199 1.00 0.00 N ATOM 93 CA GLU A 7 -10.995 -7.095 4.963 1.00 0.00 C ATOM 94 C GLU A 7 -10.555 -6.784 6.393 1.00 0.00 C ATOM 95 O GLU A 7 -9.930 -7.636 7.022 1.00 0.00 O ATOM 96 CB GLU A 7 -12.099 -8.161 4.979 1.00 0.00 C ATOM 97 CG GLU A 7 -12.967 -8.092 3.713 1.00 0.00 C ATOM 98 CD GLU A 7 -13.995 -6.968 3.768 1.00 0.00 C ATOM 99 OE1 GLU A 7 -14.009 -6.240 4.785 1.00 0.00 O ATOM 100 OE2 GLU A 7 -14.736 -6.843 2.770 1.00 0.00 O ATOM 0 H GLU A 7 -9.745 -8.613 4.280 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.373 -6.183 4.502 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -11.649 -9.151 5.060 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.726 -8.023 5.860 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.325 -7.950 2.844 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -13.481 -9.043 3.577 1.00 0.00 H new ATOM 107 N ASN A 8 -10.884 -5.598 6.924 1.00 0.00 N ATOM 108 CA ASN A 8 -10.480 -5.205 8.271 1.00 0.00 C ATOM 109 C ASN A 8 -11.521 -4.300 8.944 1.00 0.00 C ATOM 110 O ASN A 8 -12.535 -3.930 8.359 1.00 0.00 O ATOM 111 CB ASN A 8 -9.074 -4.590 8.240 1.00 0.00 C ATOM 112 CG ASN A 8 -9.043 -3.170 7.692 1.00 0.00 C ATOM 113 OD1 ASN A 8 -9.269 -2.210 8.427 1.00 0.00 O ATOM 114 ND2 ASN A 8 -8.732 -3.024 6.408 1.00 0.00 N ATOM 0 H ASN A 8 -11.433 -4.893 6.432 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.432 -6.097 8.895 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.664 -4.590 9.250 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.424 -5.220 7.632 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.674 -2.091 6.000 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.551 -3.845 5.830 1.00 0.00 H new ATOM 121 N LYS A 9 -11.303 -3.976 10.222 1.00 0.00 N ATOM 122 CA LYS A 9 -12.294 -3.290 11.049 1.00 0.00 C ATOM 123 C LYS A 9 -12.399 -1.798 10.691 1.00 0.00 C ATOM 124 O LYS A 9 -13.393 -1.140 11.016 1.00 0.00 O ATOM 125 CB LYS A 9 -11.963 -3.527 12.531 1.00 0.00 C ATOM 126 CG LYS A 9 -12.056 -5.029 12.869 1.00 0.00 C ATOM 127 CD LYS A 9 -11.378 -5.374 14.205 1.00 0.00 C ATOM 128 CE LYS A 9 -10.835 -6.815 14.205 1.00 0.00 C ATOM 129 NZ LYS A 9 -9.603 -6.940 13.396 1.00 0.00 N ATOM 0 H LYS A 9 -10.432 -4.183 10.711 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.282 -3.705 10.851 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.960 -3.160 12.749 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -12.653 -2.963 13.159 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.104 -5.325 12.910 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.593 -5.608 12.070 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.562 -4.676 14.391 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.093 -5.253 15.019 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.630 -7.126 15.229 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.596 -7.490 13.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.355 -7.945 13.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.762 -6.526 12.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.825 -6.437 13.868 1.00 0.00 H new ATOM 143 N LYS A 10 -11.387 -1.253 10.010 1.00 0.00 N ATOM 144 CA LYS A 10 -11.470 0.031 9.335 1.00 0.00 C ATOM 145 C LYS A 10 -11.683 -0.250 7.839 1.00 0.00 C ATOM 146 O LYS A 10 -10.889 0.150 6.993 1.00 0.00 O ATOM 147 CB LYS A 10 -10.230 0.890 9.665 1.00 0.00 C ATOM 148 CG LYS A 10 -10.344 1.667 10.984 1.00 0.00 C ATOM 149 CD LYS A 10 -10.171 0.804 12.242 1.00 0.00 C ATOM 150 CE LYS A 10 -11.374 0.959 13.185 1.00 0.00 C ATOM 151 NZ LYS A 10 -11.225 0.164 14.423 1.00 0.00 N ATOM 0 H LYS A 10 -10.477 -1.703 9.915 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.314 0.628 9.680 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.354 0.243 9.710 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.063 1.596 8.852 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.593 2.457 10.993 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.319 2.154 11.023 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.060 -0.242 11.957 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.257 1.092 12.762 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.496 2.011 13.444 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.282 0.651 12.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.061 0.301 15.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.135 -0.843 14.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.374 0.474 14.934 1.00 0.00 H new ATOM 165 N GLY A 11 -12.782 -0.933 7.513 1.00 0.00 N ATOM 166 CA GLY A 11 -13.214 -1.137 6.138 1.00 0.00 C ATOM 167 C GLY A 11 -12.393 -2.203 5.419 1.00 0.00 C ATOM 168 O GLY A 11 -11.535 -2.856 6.007 1.00 0.00 O ATOM 0 H GLY A 11 -13.398 -1.361 8.204 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -14.265 -1.426 6.130 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -13.138 -0.196 5.593 1.00 0.00 H new ATOM 172 N ASN A 12 -12.662 -2.380 4.126 1.00 0.00 N ATOM 173 CA ASN A 12 -11.949 -3.324 3.287 1.00 0.00 C ATOM 174 C ASN A 12 -10.887 -2.569 2.498 1.00 0.00 C ATOM 175 O ASN A 12 -11.202 -1.624 1.779 1.00 0.00 O ATOM 176 CB ASN A 12 -12.936 -4.069 2.384 1.00 0.00 C ATOM 177 CG ASN A 12 -13.641 -3.179 1.368 1.00 0.00 C ATOM 178 OD1 ASN A 12 -14.141 -2.110 1.710 1.00 0.00 O ATOM 179 ND2 ASN A 12 -13.717 -3.628 0.119 1.00 0.00 N ATOM 0 H ASN A 12 -13.390 -1.863 3.633 1.00 0.00 H new ATOM 0 HA ASN A 12 -11.447 -4.079 3.892 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -12.402 -4.857 1.853 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -13.686 -4.556 3.007 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -14.202 -3.080 -0.591 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -13.290 -4.520 -0.129 1.00 0.00 H new ATOM 186 N VAL A 13 -9.623 -2.964 2.653 1.00 0.00 N ATOM 187 CA VAL A 13 -8.513 -2.323 1.978 1.00 0.00 C ATOM 188 C VAL A 13 -8.157 -3.149 0.742 1.00 0.00 C ATOM 189 O VAL A 13 -7.587 -4.240 0.830 1.00 0.00 O ATOM 190 CB VAL A 13 -7.357 -2.048 2.957 1.00 0.00 C ATOM 191 CG1 VAL A 13 -6.766 -3.290 3.629 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.225 -1.291 2.260 1.00 0.00 C ATOM 0 H VAL A 13 -9.348 -3.741 3.254 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.781 -1.330 1.616 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.811 -1.449 3.746 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.959 -2.992 4.299 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.543 -3.799 4.200 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.375 -3.964 2.867 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.419 -1.107 2.970 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.847 -1.886 1.428 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.601 -0.340 1.884 1.00 0.00 H new ATOM 202 N THR A 14 -8.520 -2.626 -0.429 1.00 0.00 N ATOM 203 CA THR A 14 -8.015 -3.116 -1.695 1.00 0.00 C ATOM 204 C THR A 14 -6.544 -2.701 -1.802 1.00 0.00 C ATOM 205 O THR A 14 -6.220 -1.518 -1.737 1.00 0.00 O ATOM 206 CB THR A 14 -8.870 -2.559 -2.841 1.00 0.00 C ATOM 207 OG1 THR A 14 -10.235 -2.616 -2.471 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.671 -3.367 -4.127 1.00 0.00 C ATOM 0 H THR A 14 -9.175 -1.849 -0.518 1.00 0.00 H new ATOM 0 HA THR A 14 -8.076 -4.202 -1.759 1.00 0.00 H new ATOM 0 HB THR A 14 -8.563 -1.530 -3.028 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.786 -2.260 -3.199 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.290 -2.947 -4.920 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.623 -3.325 -4.424 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.958 -4.404 -3.953 1.00 0.00 H new ATOM 216 N PHE A 15 -5.654 -3.679 -1.929 1.00 0.00 N ATOM 217 CA PHE A 15 -4.264 -3.476 -2.295 1.00 0.00 C ATOM 218 C PHE A 15 -4.224 -3.566 -3.819 1.00 0.00 C ATOM 219 O PHE A 15 -4.569 -4.613 -4.365 1.00 0.00 O ATOM 220 CB PHE A 15 -3.412 -4.622 -1.736 1.00 0.00 C ATOM 221 CG PHE A 15 -2.993 -4.601 -0.278 1.00 0.00 C ATOM 222 CD1 PHE A 15 -3.967 -4.582 0.739 1.00 0.00 C ATOM 223 CD2 PHE A 15 -1.683 -5.017 0.032 1.00 0.00 C ATOM 224 CE1 PHE A 15 -3.636 -5.003 2.040 1.00 0.00 C ATOM 225 CE2 PHE A 15 -1.381 -5.513 1.311 1.00 0.00 C ATOM 226 CZ PHE A 15 -2.360 -5.512 2.315 1.00 0.00 C ATOM 0 H PHE A 15 -5.889 -4.660 -1.775 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.887 -2.527 -1.913 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.961 -5.549 -1.905 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.503 -4.676 -2.336 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.969 -4.244 0.520 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.908 -4.954 -0.717 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.369 -4.933 2.830 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.393 -5.896 1.521 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.131 -5.902 3.296 1.00 0.00 H new ATOM 236 N ASP A 16 -3.760 -2.532 -4.516 1.00 0.00 N ATOM 237 CA ASP A 16 -3.490 -2.696 -5.931 1.00 0.00 C ATOM 238 C ASP A 16 -2.097 -3.292 -6.015 1.00 0.00 C ATOM 239 O ASP A 16 -1.307 -3.157 -5.078 1.00 0.00 O ATOM 240 CB ASP A 16 -3.575 -1.348 -6.648 1.00 0.00 C ATOM 241 CG ASP A 16 -5.017 -0.886 -6.785 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.760 -1.589 -7.501 1.00 0.00 O ATOM 243 OD2 ASP A 16 -5.338 0.155 -6.176 1.00 0.00 O ATOM 0 H ASP A 16 -3.570 -1.605 -4.136 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.219 -3.344 -6.418 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.003 -0.603 -6.095 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.121 -1.430 -7.636 1.00 0.00 H new ATOM 248 N HIS A 17 -1.782 -3.954 -7.121 1.00 0.00 N ATOM 249 CA HIS A 17 -0.459 -4.493 -7.346 1.00 0.00 C ATOM 250 C HIS A 17 0.011 -4.004 -8.709 1.00 0.00 C ATOM 251 O HIS A 17 0.956 -3.219 -8.780 1.00 0.00 O ATOM 252 CB HIS A 17 -0.519 -6.019 -7.162 1.00 0.00 C ATOM 253 CG HIS A 17 0.703 -6.674 -6.568 1.00 0.00 C ATOM 254 ND1 HIS A 17 1.030 -8.001 -6.712 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.673 -6.091 -5.797 1.00 0.00 C ATOM 256 CE1 HIS A 17 2.205 -8.197 -6.085 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.650 -7.054 -5.527 1.00 0.00 N ATOM 0 H HIS A 17 -2.439 -4.129 -7.882 1.00 0.00 H new ATOM 0 HA HIS A 17 0.287 -4.148 -6.629 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.374 -6.253 -6.527 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.711 -6.473 -8.134 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.483 -8.708 -7.204 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.682 -5.066 -5.457 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.722 -9.144 -6.036 1.00 0.00 H new ATOM 265 N LYS A 18 -0.704 -4.363 -9.781 1.00 0.00 N ATOM 266 CA LYS A 18 -0.429 -3.763 -11.083 1.00 0.00 C ATOM 267 C LYS A 18 -0.823 -2.290 -11.069 1.00 0.00 C ATOM 268 O LYS A 18 0.008 -1.437 -11.350 1.00 0.00 O ATOM 269 CB LYS A 18 -1.140 -4.463 -12.244 1.00 0.00 C ATOM 270 CG LYS A 18 -0.416 -5.713 -12.767 1.00 0.00 C ATOM 271 CD LYS A 18 -0.344 -5.726 -14.303 1.00 0.00 C ATOM 272 CE LYS A 18 -1.729 -5.628 -14.974 1.00 0.00 C ATOM 273 NZ LYS A 18 -1.957 -4.322 -15.630 1.00 0.00 N ATOM 0 H LYS A 18 -1.459 -5.049 -9.772 1.00 0.00 H new ATOM 0 HA LYS A 18 0.642 -3.878 -11.251 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.143 -4.746 -11.923 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.256 -3.754 -13.064 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.592 -5.749 -12.355 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.935 -6.606 -12.419 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.276 -4.894 -14.639 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.148 -6.642 -14.630 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.826 -6.423 -15.714 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.503 -5.793 -14.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.964 -4.072 -15.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.388 -3.592 -15.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.679 -4.383 -16.630 1.00 0.00 H new ATOM 287 N ALA A 19 -2.083 -1.980 -10.752 1.00 0.00 N ATOM 288 CA ALA A 19 -2.577 -0.611 -10.858 1.00 0.00 C ATOM 289 C ALA A 19 -1.741 0.363 -10.014 1.00 0.00 C ATOM 290 O ALA A 19 -1.573 1.521 -10.395 1.00 0.00 O ATOM 291 CB ALA A 19 -4.067 -0.555 -10.523 1.00 0.00 C ATOM 0 H ALA A 19 -2.773 -2.655 -10.422 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.464 -0.283 -11.891 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.420 0.473 -10.607 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.620 -1.187 -11.218 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.225 -0.911 -9.505 1.00 0.00 H new ATOM 297 N HIS A 20 -1.154 -0.117 -8.910 1.00 0.00 N ATOM 298 CA HIS A 20 -0.085 0.615 -8.246 1.00 0.00 C ATOM 299 C HIS A 20 1.150 0.652 -9.165 1.00 0.00 C ATOM 300 O HIS A 20 1.577 1.726 -9.592 1.00 0.00 O ATOM 301 CB HIS A 20 0.290 -0.042 -6.908 1.00 0.00 C ATOM 302 CG HIS A 20 -0.452 0.371 -5.655 1.00 0.00 C ATOM 303 ND1 HIS A 20 -0.814 -0.504 -4.661 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.586 1.636 -5.135 1.00 0.00 C ATOM 305 CE1 HIS A 20 -1.211 0.206 -3.597 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.078 1.522 -3.822 1.00 0.00 N ATOM 0 H HIS A 20 -1.403 -1.001 -8.467 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.433 1.628 -8.042 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.166 -1.119 -7.024 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.351 0.141 -6.738 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -0.785 -1.522 -4.722 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.354 2.559 -5.646 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.588 -0.223 -2.680 1.00 0.00 H new ATOM 314 N ALA A 21 1.763 -0.514 -9.421 1.00 0.00 N ATOM 315 CA ALA A 21 3.013 -0.654 -10.165 1.00 0.00 C ATOM 316 C ALA A 21 3.100 0.221 -11.415 1.00 0.00 C ATOM 317 O ALA A 21 4.165 0.763 -11.696 1.00 0.00 O ATOM 318 CB ALA A 21 3.254 -2.110 -10.547 1.00 0.00 C ATOM 0 H ALA A 21 1.387 -1.408 -9.105 1.00 0.00 H new ATOM 0 HA ALA A 21 3.791 -0.306 -9.486 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.190 -2.191 -11.100 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.312 -2.718 -9.644 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.433 -2.463 -11.170 1.00 0.00 H new ATOM 324 N GLU A 22 2.002 0.358 -12.156 1.00 0.00 N ATOM 325 CA GLU A 22 1.933 1.133 -13.387 1.00 0.00 C ATOM 326 C GLU A 22 2.350 2.593 -13.196 1.00 0.00 C ATOM 327 O GLU A 22 2.789 3.226 -14.154 1.00 0.00 O ATOM 328 CB GLU A 22 0.526 1.002 -13.977 1.00 0.00 C ATOM 329 CG GLU A 22 0.340 -0.444 -14.455 1.00 0.00 C ATOM 330 CD GLU A 22 -1.089 -0.760 -14.870 1.00 0.00 C ATOM 331 OE1 GLU A 22 -1.807 0.183 -15.260 1.00 0.00 O ATOM 332 OE2 GLU A 22 -1.437 -1.961 -14.808 1.00 0.00 O ATOM 0 H GLU A 22 1.115 -0.079 -11.908 1.00 0.00 H new ATOM 0 HA GLU A 22 2.657 0.727 -14.094 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.225 1.255 -13.229 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.395 1.697 -14.807 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.006 -0.629 -15.298 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.639 -1.124 -13.658 1.00 0.00 H new ATOM 339 N LYS A 23 2.240 3.125 -11.974 1.00 0.00 N ATOM 340 CA LYS A 23 2.901 4.367 -11.600 1.00 0.00 C ATOM 341 C LYS A 23 4.128 4.102 -10.728 1.00 0.00 C ATOM 342 O LYS A 23 5.135 4.790 -10.876 1.00 0.00 O ATOM 343 CB LYS A 23 1.900 5.336 -10.959 1.00 0.00 C ATOM 344 CG LYS A 23 0.886 5.786 -12.025 1.00 0.00 C ATOM 345 CD LYS A 23 0.212 7.118 -11.668 1.00 0.00 C ATOM 346 CE LYS A 23 -0.880 6.992 -10.601 1.00 0.00 C ATOM 347 NZ LYS A 23 -2.092 6.314 -11.104 1.00 0.00 N ATOM 0 H LYS A 23 1.692 2.704 -11.224 1.00 0.00 H new ATOM 0 HA LYS A 23 3.275 4.853 -12.501 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.385 4.851 -10.130 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.423 6.200 -10.548 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.392 5.884 -12.985 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.123 5.017 -12.144 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.972 7.816 -11.316 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.223 7.548 -12.570 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.487 6.439 -9.748 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.147 7.986 -10.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.926 6.674 -10.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.197 6.500 -12.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.007 5.290 -10.946 1.00 0.00 H new ATOM 361 N LEU A 24 4.054 3.139 -9.809 1.00 0.00 N ATOM 362 CA LEU A 24 5.116 2.894 -8.856 1.00 0.00 C ATOM 363 C LEU A 24 6.398 2.324 -9.471 1.00 0.00 C ATOM 364 O LEU A 24 7.431 2.975 -9.373 1.00 0.00 O ATOM 365 CB LEU A 24 4.575 2.014 -7.730 1.00 0.00 C ATOM 366 CG LEU A 24 3.818 2.863 -6.706 1.00 0.00 C ATOM 367 CD1 LEU A 24 2.380 3.202 -7.089 1.00 0.00 C ATOM 368 CD2 LEU A 24 3.735 2.087 -5.399 1.00 0.00 C ATOM 0 H LEU A 24 3.255 2.513 -9.711 1.00 0.00 H new ATOM 0 HA LEU A 24 5.427 3.859 -8.456 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.912 1.253 -8.141 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.397 1.491 -7.242 1.00 0.00 H new ATOM 0 HG LEU A 24 4.375 3.797 -6.638 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.927 3.805 -6.302 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.375 3.762 -8.024 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.810 2.281 -7.214 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.198 2.679 -4.658 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.207 1.148 -5.566 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.741 1.877 -5.036 1.00 0.00 H new ATOM 380 N GLY A 25 6.341 1.125 -10.063 1.00 0.00 N ATOM 381 CA GLY A 25 7.496 0.477 -10.687 1.00 0.00 C ATOM 382 C GLY A 25 8.073 -0.725 -9.923 1.00 0.00 C ATOM 383 O GLY A 25 9.194 -1.141 -10.211 1.00 0.00 O ATOM 0 H GLY A 25 5.484 0.575 -10.122 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.210 0.147 -11.686 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.284 1.219 -10.810 1.00 0.00 H new ATOM 387 N CYS A 26 7.320 -1.307 -8.979 1.00 0.00 N ATOM 388 CA CYS A 26 7.732 -2.396 -8.077 1.00 0.00 C ATOM 389 C CYS A 26 8.703 -1.870 -7.012 1.00 0.00 C ATOM 390 O CYS A 26 8.434 -1.968 -5.815 1.00 0.00 O ATOM 391 CB CYS A 26 8.313 -3.634 -8.751 1.00 0.00 C ATOM 392 SG CYS A 26 7.513 -4.240 -10.273 1.00 0.00 S ATOM 0 H CYS A 26 6.356 -1.017 -8.814 1.00 0.00 H new ATOM 0 HA CYS A 26 6.803 -2.738 -7.621 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.358 -3.428 -8.983 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.303 -4.445 -8.023 1.00 0.00 H new ATOM 397 N ASP A 27 9.820 -1.306 -7.472 1.00 0.00 N ATOM 398 CA ASP A 27 10.865 -0.621 -6.718 1.00 0.00 C ATOM 399 C ASP A 27 10.336 0.294 -5.605 1.00 0.00 C ATOM 400 O ASP A 27 10.943 0.419 -4.546 1.00 0.00 O ATOM 401 CB ASP A 27 11.726 0.187 -7.701 1.00 0.00 C ATOM 402 CG ASP A 27 10.989 1.373 -8.321 1.00 0.00 C ATOM 403 OD1 ASP A 27 9.741 1.300 -8.400 1.00 0.00 O ATOM 404 OD2 ASP A 27 11.692 2.333 -8.701 1.00 0.00 O ATOM 0 H ASP A 27 10.033 -1.319 -8.469 1.00 0.00 H new ATOM 0 HA ASP A 27 11.452 -1.387 -6.212 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.612 0.551 -7.181 1.00 0.00 H new ATOM 0 HB3 ASP A 27 12.071 -0.473 -8.497 1.00 0.00 H new ATOM 409 N ALA A 28 9.209 0.965 -5.834 1.00 0.00 N ATOM 410 CA ALA A 28 8.664 1.887 -4.850 1.00 0.00 C ATOM 411 C ALA A 28 8.029 1.164 -3.650 1.00 0.00 C ATOM 412 O ALA A 28 7.555 1.837 -2.734 1.00 0.00 O ATOM 413 CB ALA A 28 7.691 2.843 -5.534 1.00 0.00 C ATOM 0 H ALA A 28 8.660 0.886 -6.690 1.00 0.00 H new ATOM 0 HA ALA A 28 9.486 2.468 -4.431 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.282 3.534 -4.797 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.216 3.405 -6.307 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.879 2.274 -5.987 1.00 0.00 H new ATOM 419 N CYS A 29 7.998 -0.177 -3.645 1.00 0.00 N ATOM 420 CA CYS A 29 7.561 -0.991 -2.512 1.00 0.00 C ATOM 421 C CYS A 29 8.599 -2.075 -2.185 1.00 0.00 C ATOM 422 O CYS A 29 8.952 -2.263 -1.022 1.00 0.00 O ATOM 423 CB CYS A 29 6.219 -1.624 -2.787 1.00 0.00 C ATOM 424 SG CYS A 29 4.884 -0.395 -2.878 1.00 0.00 S ATOM 0 H CYS A 29 8.284 -0.734 -4.450 1.00 0.00 H new ATOM 0 HA CYS A 29 7.462 -0.332 -1.649 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.266 -2.177 -3.725 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.993 -2.346 -2.003 1.00 0.00 H new ATOM 429 N HIS A 30 9.059 -2.818 -3.196 1.00 0.00 N ATOM 430 CA HIS A 30 10.051 -3.877 -3.081 1.00 0.00 C ATOM 431 C HIS A 30 11.417 -3.335 -3.511 1.00 0.00 C ATOM 432 O HIS A 30 11.510 -2.196 -3.943 1.00 0.00 O ATOM 433 CB HIS A 30 9.616 -5.004 -4.018 1.00 0.00 C ATOM 434 CG HIS A 30 8.275 -5.604 -3.682 1.00 0.00 C ATOM 435 ND1 HIS A 30 8.019 -6.525 -2.691 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.139 -5.476 -4.433 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.762 -6.964 -2.870 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.180 -6.353 -3.917 1.00 0.00 N ATOM 0 H HIS A 30 8.733 -2.688 -4.154 1.00 0.00 H new ATOM 0 HA HIS A 30 10.129 -4.240 -2.056 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.585 -4.621 -5.038 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.370 -5.791 -3.996 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.664 -6.819 -1.957 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.006 -4.814 -5.276 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.282 -7.710 -2.254 1.00 0.00 H new ATOM 446 N GLU A 31 12.477 -4.147 -3.458 1.00 0.00 N ATOM 447 CA GLU A 31 13.754 -3.814 -4.072 1.00 0.00 C ATOM 448 C GLU A 31 14.493 -5.124 -4.331 1.00 0.00 C ATOM 449 O GLU A 31 14.233 -6.119 -3.652 1.00 0.00 O ATOM 450 CB GLU A 31 14.570 -2.878 -3.163 1.00 0.00 C ATOM 451 CG GLU A 31 15.708 -2.178 -3.921 1.00 0.00 C ATOM 452 CD GLU A 31 16.618 -1.412 -2.970 1.00 0.00 C ATOM 453 OE1 GLU A 31 17.320 -2.101 -2.200 1.00 0.00 O ATOM 454 OE2 GLU A 31 16.603 -0.165 -3.038 1.00 0.00 O ATOM 0 H GLU A 31 12.468 -5.052 -2.987 1.00 0.00 H new ATOM 0 HA GLU A 31 13.601 -3.281 -5.010 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.909 -2.127 -2.730 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.986 -3.451 -2.335 1.00 0.00 H new ATOM 0 HG2 GLU A 31 16.292 -2.918 -4.469 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.289 -1.493 -4.658 1.00 0.00 H new ATOM 461 N GLY A 32 15.392 -5.130 -5.318 1.00 0.00 N ATOM 462 CA GLY A 32 16.315 -6.222 -5.593 1.00 0.00 C ATOM 463 C GLY A 32 15.619 -7.428 -6.219 1.00 0.00 C ATOM 464 O GLY A 32 15.888 -7.790 -7.361 1.00 0.00 O ATOM 0 H GLY A 32 15.497 -4.349 -5.965 1.00 0.00 H new ATOM 0 HA2 GLY A 32 17.100 -5.871 -6.263 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.800 -6.527 -4.666 1.00 0.00 H new ATOM 468 N THR A 33 14.741 -8.082 -5.461 1.00 0.00 N ATOM 469 CA THR A 33 13.936 -9.216 -5.885 1.00 0.00 C ATOM 470 C THR A 33 12.731 -9.253 -4.942 1.00 0.00 C ATOM 471 O THR A 33 12.930 -9.355 -3.732 1.00 0.00 O ATOM 472 CB THR A 33 14.770 -10.506 -5.794 1.00 0.00 C ATOM 473 OG1 THR A 33 15.780 -10.508 -6.784 1.00 0.00 O ATOM 474 CG2 THR A 33 13.931 -11.771 -6.002 1.00 0.00 C ATOM 0 H THR A 33 14.567 -7.820 -4.491 1.00 0.00 H new ATOM 0 HA THR A 33 13.606 -9.128 -6.920 1.00 0.00 H new ATOM 0 HB THR A 33 15.192 -10.519 -4.789 1.00 0.00 H new ATOM 0 HG1 THR A 33 15.856 -9.613 -7.175 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.572 -12.649 -5.927 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.155 -11.822 -5.239 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.469 -11.743 -6.989 1.00 0.00 H new ATOM 482 N PRO A 34 11.490 -9.138 -5.443 1.00 0.00 N ATOM 483 CA PRO A 34 10.320 -9.203 -4.591 1.00 0.00 C ATOM 484 C PRO A 34 10.143 -10.638 -4.090 1.00 0.00 C ATOM 485 O PRO A 34 10.577 -11.588 -4.738 1.00 0.00 O ATOM 486 CB PRO A 34 9.155 -8.757 -5.471 1.00 0.00 C ATOM 487 CG PRO A 34 9.584 -9.224 -6.860 1.00 0.00 C ATOM 488 CD PRO A 34 11.102 -9.032 -6.840 1.00 0.00 C ATOM 0 HA PRO A 34 10.395 -8.569 -3.708 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.216 -9.216 -5.162 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.010 -7.677 -5.434 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.312 -10.265 -7.037 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.114 -8.634 -7.646 1.00 0.00 H new ATOM 0 HD2 PRO A 34 11.601 -9.790 -7.444 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.380 -8.062 -7.252 1.00 0.00 H new ATOM 496 N ALA A 35 9.503 -10.790 -2.930 1.00 0.00 N ATOM 497 CA ALA A 35 9.311 -12.084 -2.286 1.00 0.00 C ATOM 498 C ALA A 35 8.040 -12.068 -1.449 1.00 0.00 C ATOM 499 O ALA A 35 7.205 -12.962 -1.543 1.00 0.00 O ATOM 500 CB ALA A 35 10.537 -12.431 -1.435 1.00 0.00 C ATOM 0 H ALA A 35 9.101 -10.010 -2.409 1.00 0.00 H new ATOM 0 HA ALA A 35 9.200 -12.855 -3.048 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.386 -13.399 -0.957 1.00 0.00 H new ATOM 0 HB2 ALA A 35 11.421 -12.474 -2.071 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.677 -11.667 -0.670 1.00 0.00 H new ATOM 506 N LYS A 36 7.928 -11.028 -0.631 1.00 0.00 N ATOM 507 CA LYS A 36 6.837 -10.674 0.255 1.00 0.00 C ATOM 508 C LYS A 36 7.138 -9.278 0.800 1.00 0.00 C ATOM 509 O LYS A 36 8.200 -8.735 0.489 1.00 0.00 O ATOM 510 CB LYS A 36 6.709 -11.717 1.357 1.00 0.00 C ATOM 511 CG LYS A 36 7.922 -11.723 2.284 1.00 0.00 C ATOM 512 CD LYS A 36 7.925 -12.984 3.146 1.00 0.00 C ATOM 513 CE LYS A 36 7.227 -12.759 4.494 1.00 0.00 C ATOM 514 NZ LYS A 36 7.234 -13.974 5.336 1.00 0.00 N ATOM 0 H LYS A 36 8.681 -10.343 -0.570 1.00 0.00 H new ATOM 0 HA LYS A 36 5.879 -10.656 -0.264 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.809 -11.520 1.939 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.590 -12.704 0.910 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.838 -11.675 1.695 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.905 -10.839 2.921 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.426 -13.791 2.610 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.953 -13.303 3.318 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.722 -11.947 5.027 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.198 -12.445 4.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.752 -13.775 6.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 6.739 -14.743 4.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.216 -14.260 5.525 1.00 0.00 H new ATOM 528 N ILE A 37 6.243 -8.733 1.627 1.00 0.00 N ATOM 529 CA ILE A 37 6.524 -7.558 2.463 1.00 0.00 C ATOM 530 C ILE A 37 6.297 -7.817 3.955 1.00 0.00 C ATOM 531 O ILE A 37 6.989 -7.250 4.793 1.00 0.00 O ATOM 532 CB ILE A 37 5.860 -6.276 1.913 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.346 -6.044 0.468 1.00 0.00 C ATOM 534 CG2 ILE A 37 6.169 -5.056 2.796 1.00 0.00 C ATOM 535 CD1 ILE A 37 6.057 -4.656 -0.114 1.00 0.00 C ATOM 0 H ILE A 37 5.296 -9.095 1.738 1.00 0.00 H new ATOM 0 HA ILE A 37 7.594 -7.364 2.394 1.00 0.00 H new ATOM 0 HB ILE A 37 4.778 -6.407 1.921 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.422 -6.216 0.434 1.00 0.00 H new ATOM 0 HG13 ILE A 37 5.883 -6.792 -0.176 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.686 -4.173 2.378 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.794 -5.232 3.804 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.247 -4.897 2.832 1.00 0.00 H new ATOM 0 HD11 ILE A 37 6.441 -4.602 -1.133 1.00 0.00 H new ATOM 0 HD12 ILE A 37 4.981 -4.481 -0.122 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.544 -3.896 0.498 1.00 0.00 H new ATOM 547 N ALA A 38 5.362 -8.706 4.271 1.00 0.00 N ATOM 548 CA ALA A 38 4.900 -9.033 5.612 1.00 0.00 C ATOM 549 C ALA A 38 4.033 -7.886 6.110 1.00 0.00 C ATOM 550 O ALA A 38 4.413 -7.142 7.016 1.00 0.00 O ATOM 551 CB ALA A 38 6.039 -9.407 6.571 1.00 0.00 C ATOM 0 H ALA A 38 4.879 -9.249 3.555 1.00 0.00 H new ATOM 0 HA ALA A 38 4.296 -9.940 5.574 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.626 -9.639 7.553 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.569 -10.278 6.185 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.732 -8.570 6.657 1.00 0.00 H new ATOM 557 N ILE A 39 2.866 -7.735 5.485 1.00 0.00 N ATOM 558 CA ILE A 39 1.840 -6.840 5.985 1.00 0.00 C ATOM 559 C ILE A 39 1.056 -7.544 7.092 1.00 0.00 C ATOM 560 O ILE A 39 0.829 -8.751 7.047 1.00 0.00 O ATOM 561 CB ILE A 39 0.942 -6.340 4.844 1.00 0.00 C ATOM 562 CG1 ILE A 39 1.757 -5.614 3.761 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.174 -5.439 5.389 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.630 -4.460 4.254 1.00 0.00 C ATOM 0 H ILE A 39 2.613 -8.226 4.628 1.00 0.00 H new ATOM 0 HA ILE A 39 2.301 -5.951 6.415 1.00 0.00 H new ATOM 0 HB ILE A 39 0.482 -7.211 4.377 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.397 -6.343 3.263 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.068 -5.229 3.010 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.799 -5.095 4.565 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.783 -6.002 6.096 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.266 -4.579 5.894 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.161 -4.019 3.410 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.002 -3.703 4.723 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.351 -4.834 4.981 1.00 0.00 H new ATOM 576 N ASP A 40 0.682 -6.753 8.096 1.00 0.00 N ATOM 577 CA ASP A 40 -0.081 -7.138 9.270 1.00 0.00 C ATOM 578 C ASP A 40 -0.741 -5.839 9.737 1.00 0.00 C ATOM 579 O ASP A 40 -1.807 -5.469 9.257 1.00 0.00 O ATOM 580 CB ASP A 40 0.877 -7.804 10.283 1.00 0.00 C ATOM 581 CG ASP A 40 0.489 -7.616 11.742 1.00 0.00 C ATOM 582 OD1 ASP A 40 -0.413 -8.335 12.214 1.00 0.00 O ATOM 583 OD2 ASP A 40 1.097 -6.694 12.335 1.00 0.00 O ATOM 0 H ASP A 40 0.922 -5.762 8.106 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.859 -7.883 9.104 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.926 -8.872 10.069 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.879 -7.403 10.133 1.00 0.00 H new ATOM 588 N LYS A 41 -0.053 -5.070 10.573 1.00 0.00 N ATOM 589 CA LYS A 41 -0.491 -3.799 11.115 1.00 0.00 C ATOM 590 C LYS A 41 0.759 -3.065 11.623 1.00 0.00 C ATOM 591 O LYS A 41 0.687 -2.243 12.537 1.00 0.00 O ATOM 592 CB LYS A 41 -1.521 -4.094 12.219 1.00 0.00 C ATOM 593 CG LYS A 41 -2.198 -2.846 12.805 1.00 0.00 C ATOM 594 CD LYS A 41 -1.936 -2.796 14.315 1.00 0.00 C ATOM 595 CE LYS A 41 -2.533 -1.529 14.937 1.00 0.00 C ATOM 596 NZ LYS A 41 -2.233 -1.441 16.380 1.00 0.00 N ATOM 0 H LYS A 41 0.874 -5.335 10.906 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.977 -3.156 10.381 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -2.289 -4.753 11.815 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.027 -4.636 13.025 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.809 -1.947 12.326 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -3.270 -2.873 12.610 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.367 -3.677 14.791 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -0.863 -2.826 14.502 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.136 -0.651 14.428 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.613 -1.523 14.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.652 -0.572 16.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.633 -2.267 16.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.203 -1.422 16.520 1.00 0.00 H new ATOM 610 N LYS A 42 1.914 -3.379 11.023 1.00 0.00 N ATOM 611 CA LYS A 42 3.221 -2.881 11.406 1.00 0.00 C ATOM 612 C LYS A 42 3.799 -2.153 10.192 1.00 0.00 C ATOM 613 O LYS A 42 3.683 -0.934 10.094 1.00 0.00 O ATOM 614 CB LYS A 42 4.074 -4.062 11.915 1.00 0.00 C ATOM 615 CG LYS A 42 5.249 -3.607 12.791 1.00 0.00 C ATOM 616 CD LYS A 42 4.834 -3.405 14.260 1.00 0.00 C ATOM 617 CE LYS A 42 4.568 -4.711 15.034 1.00 0.00 C ATOM 618 NZ LYS A 42 5.773 -5.556 15.169 1.00 0.00 N ATOM 0 H LYS A 42 1.954 -4.014 10.226 1.00 0.00 H new ATOM 0 HA LYS A 42 3.188 -2.167 12.229 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.442 -4.742 12.486 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.457 -4.623 11.062 1.00 0.00 H new ATOM 0 HG2 LYS A 42 6.047 -4.348 12.739 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.654 -2.674 12.398 1.00 0.00 H new ATOM 0 HD2 LYS A 42 5.618 -2.847 14.772 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.934 -2.791 14.289 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.188 -4.468 16.026 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.789 -5.277 14.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.570 -6.350 15.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 6.045 -5.925 14.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 6.553 -4.988 15.557 1.00 0.00 H new ATOM 632 N SER A 43 4.357 -2.898 9.236 1.00 0.00 N ATOM 633 CA SER A 43 4.968 -2.405 8.016 1.00 0.00 C ATOM 634 C SER A 43 4.053 -1.382 7.331 1.00 0.00 C ATOM 635 O SER A 43 4.424 -0.220 7.163 1.00 0.00 O ATOM 636 CB SER A 43 5.266 -3.637 7.142 1.00 0.00 C ATOM 637 OG SER A 43 5.477 -4.768 7.979 1.00 0.00 O ATOM 0 H SER A 43 4.393 -3.915 9.303 1.00 0.00 H new ATOM 0 HA SER A 43 5.898 -1.871 8.212 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.435 -3.824 6.462 1.00 0.00 H new ATOM 0 HB3 SER A 43 6.147 -3.456 6.527 1.00 0.00 H new ATOM 0 HG SER A 43 5.057 -5.556 7.576 1.00 0.00 H new ATOM 643 N ALA A 44 2.822 -1.812 7.014 1.00 0.00 N ATOM 644 CA ALA A 44 1.726 -1.022 6.440 1.00 0.00 C ATOM 645 C ALA A 44 1.539 0.348 7.096 1.00 0.00 C ATOM 646 O ALA A 44 1.024 1.287 6.493 1.00 0.00 O ATOM 647 CB ALA A 44 0.426 -1.814 6.626 1.00 0.00 C ATOM 0 H ALA A 44 2.550 -2.784 7.162 1.00 0.00 H new ATOM 0 HA ALA A 44 1.974 -0.845 5.394 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.407 -1.249 6.208 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.508 -2.773 6.114 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.252 -1.984 7.689 1.00 0.00 H new ATOM 653 N HIS A 45 1.892 0.423 8.372 1.00 0.00 N ATOM 654 CA HIS A 45 1.616 1.533 9.263 1.00 0.00 C ATOM 655 C HIS A 45 2.915 2.215 9.698 1.00 0.00 C ATOM 656 O HIS A 45 2.900 3.051 10.603 1.00 0.00 O ATOM 657 CB HIS A 45 0.839 0.975 10.456 1.00 0.00 C ATOM 658 CG HIS A 45 -0.660 1.080 10.329 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.467 1.461 11.368 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.453 0.914 9.215 1.00 0.00 C ATOM 661 CE1 HIS A 45 -2.718 1.524 10.898 1.00 0.00 C ATOM 662 NE2 HIS A 45 -2.772 1.201 9.594 1.00 0.00 N ATOM 0 H HIS A 45 2.404 -0.329 8.833 1.00 0.00 H new ATOM 0 HA HIS A 45 1.023 2.297 8.761 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.107 -0.073 10.590 1.00 0.00 H new ATOM 0 HB3 HIS A 45 1.153 1.502 11.357 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.169 1.660 12.323 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.120 0.618 8.231 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.577 1.800 11.492 1.00 0.00 H new ATOM 670 N LYS A 46 4.022 1.885 9.037 1.00 0.00 N ATOM 671 CA LYS A 46 5.326 2.467 9.254 1.00 0.00 C ATOM 672 C LYS A 46 5.808 3.002 7.898 1.00 0.00 C ATOM 673 O LYS A 46 5.173 3.877 7.319 1.00 0.00 O ATOM 674 CB LYS A 46 6.206 1.369 9.870 1.00 0.00 C ATOM 675 CG LYS A 46 7.571 1.882 10.345 1.00 0.00 C ATOM 676 CD LYS A 46 7.522 2.377 11.795 1.00 0.00 C ATOM 677 CE LYS A 46 8.712 3.294 12.109 1.00 0.00 C ATOM 678 NZ LYS A 46 9.999 2.739 11.639 1.00 0.00 N ATOM 0 H LYS A 46 4.025 1.173 8.306 1.00 0.00 H new ATOM 0 HA LYS A 46 5.343 3.309 9.946 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.680 0.922 10.713 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.358 0.579 9.134 1.00 0.00 H new ATOM 0 HG2 LYS A 46 8.309 1.084 10.258 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.900 2.693 9.695 1.00 0.00 H new ATOM 0 HD2 LYS A 46 6.590 2.915 11.967 1.00 0.00 H new ATOM 0 HD3 LYS A 46 7.528 1.524 12.474 1.00 0.00 H new ATOM 0 HE2 LYS A 46 8.549 4.266 11.644 1.00 0.00 H new ATOM 0 HE3 LYS A 46 8.764 3.460 13.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 10.784 3.265 12.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.063 1.736 11.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 10.057 2.825 10.604 1.00 0.00 H new ATOM 692 N ASP A 47 6.922 2.479 7.394 1.00 0.00 N ATOM 693 CA ASP A 47 7.565 2.864 6.149 1.00 0.00 C ATOM 694 C ASP A 47 6.828 2.295 4.937 1.00 0.00 C ATOM 695 O ASP A 47 6.808 2.937 3.891 1.00 0.00 O ATOM 696 CB ASP A 47 9.021 2.371 6.181 1.00 0.00 C ATOM 697 CG ASP A 47 9.118 0.928 6.656 1.00 0.00 C ATOM 698 OD1 ASP A 47 8.910 0.752 7.881 1.00 0.00 O ATOM 699 OD2 ASP A 47 9.316 0.039 5.806 1.00 0.00 O ATOM 0 H ASP A 47 7.426 1.733 7.874 1.00 0.00 H new ATOM 0 HA ASP A 47 7.540 3.949 6.053 1.00 0.00 H new ATOM 0 HB2 ASP A 47 9.456 2.456 5.185 1.00 0.00 H new ATOM 0 HB3 ASP A 47 9.607 3.011 6.840 1.00 0.00 H new ATOM 704 N ALA A 48 6.245 1.096 5.061 1.00 0.00 N ATOM 705 CA ALA A 48 5.731 0.364 3.910 1.00 0.00 C ATOM 706 C ALA A 48 4.678 1.168 3.154 1.00 0.00 C ATOM 707 O ALA A 48 4.778 1.320 1.938 1.00 0.00 O ATOM 708 CB ALA A 48 5.141 -0.982 4.340 1.00 0.00 C ATOM 0 H ALA A 48 6.120 0.616 5.952 1.00 0.00 H new ATOM 0 HA ALA A 48 6.573 0.189 3.240 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.764 -1.510 3.464 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.914 -1.581 4.820 1.00 0.00 H new ATOM 0 HB3 ALA A 48 4.324 -0.814 5.042 1.00 0.00 H new ATOM 714 N CYS A 49 3.642 1.621 3.873 1.00 0.00 N ATOM 715 CA CYS A 49 2.538 2.372 3.286 1.00 0.00 C ATOM 716 C CYS A 49 2.487 3.743 3.985 1.00 0.00 C ATOM 717 O CYS A 49 3.414 4.506 3.736 1.00 0.00 O ATOM 718 CB CYS A 49 1.282 1.526 3.115 1.00 0.00 C ATOM 719 SG CYS A 49 1.746 -0.083 2.377 1.00 0.00 S ATOM 0 H CYS A 49 3.551 1.474 4.878 1.00 0.00 H new ATOM 0 HA CYS A 49 2.680 2.626 2.235 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.797 1.373 4.079 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.565 2.041 2.476 1.00 0.00 H new ATOM 724 N LYS A 50 1.510 4.083 4.852 1.00 0.00 N ATOM 725 CA LYS A 50 1.467 5.249 5.748 1.00 0.00 C ATOM 726 C LYS A 50 1.994 6.632 5.276 1.00 0.00 C ATOM 727 O LYS A 50 2.016 7.558 6.084 1.00 0.00 O ATOM 728 CB LYS A 50 2.113 4.823 7.081 1.00 0.00 C ATOM 729 CG LYS A 50 1.325 5.184 8.352 1.00 0.00 C ATOM 730 CD LYS A 50 1.426 6.671 8.701 1.00 0.00 C ATOM 731 CE LYS A 50 1.308 6.951 10.206 1.00 0.00 C ATOM 732 NZ LYS A 50 0.014 6.515 10.764 1.00 0.00 N ATOM 0 H LYS A 50 0.674 3.507 4.948 1.00 0.00 H new ATOM 0 HA LYS A 50 0.406 5.490 5.813 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.261 3.743 7.063 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.101 5.279 7.147 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.277 4.917 8.214 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.698 4.592 9.188 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.379 7.058 8.340 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.641 7.215 8.175 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.116 6.442 10.731 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.435 8.019 10.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.014 6.727 11.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.759 7.019 10.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.099 5.491 10.620 1.00 0.00 H new ATOM 746 N THR A 51 2.440 6.852 4.038 1.00 0.00 N ATOM 747 CA THR A 51 3.225 8.035 3.705 1.00 0.00 C ATOM 748 C THR A 51 3.227 8.327 2.209 1.00 0.00 C ATOM 749 O THR A 51 2.822 9.435 1.839 1.00 0.00 O ATOM 750 CB THR A 51 4.632 7.945 4.333 1.00 0.00 C ATOM 751 OG1 THR A 51 4.549 8.508 5.627 1.00 0.00 O ATOM 752 CG2 THR A 51 5.736 8.704 3.585 1.00 0.00 C ATOM 0 H THR A 51 2.269 6.225 3.252 1.00 0.00 H new ATOM 0 HA THR A 51 2.744 8.906 4.150 1.00 0.00 H new ATOM 0 HB THR A 51 4.910 6.891 4.310 1.00 0.00 H new ATOM 0 HG1 THR A 51 3.672 8.307 6.015 1.00 0.00 H new ATOM 0 HG21 THR A 51 6.684 8.577 4.108 1.00 0.00 H new ATOM 0 HG22 THR A 51 5.825 8.312 2.572 1.00 0.00 H new ATOM 0 HG23 THR A 51 5.485 9.764 3.543 1.00 0.00 H new ATOM 760 N CYS A 52 3.665 7.385 1.370 1.00 0.00 N ATOM 761 CA CYS A 52 3.392 7.463 -0.060 1.00 0.00 C ATOM 762 C CYS A 52 1.874 7.354 -0.205 1.00 0.00 C ATOM 763 O CYS A 52 1.302 6.506 0.478 1.00 0.00 O ATOM 764 CB CYS A 52 4.066 6.326 -0.781 1.00 0.00 C ATOM 765 SG CYS A 52 3.736 6.506 -2.557 1.00 0.00 S ATOM 0 H CYS A 52 4.205 6.568 1.656 1.00 0.00 H new ATOM 0 HA CYS A 52 3.770 8.391 -0.489 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.139 6.338 -0.591 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.689 5.369 -0.419 1.00 0.00 H new ATOM 770 N HIS A 53 1.241 8.230 -1.001 1.00 0.00 N ATOM 771 CA HIS A 53 -0.207 8.419 -1.174 1.00 0.00 C ATOM 772 C HIS A 53 -0.476 9.909 -1.371 1.00 0.00 C ATOM 773 O HIS A 53 -1.090 10.302 -2.364 1.00 0.00 O ATOM 774 CB HIS A 53 -1.071 7.836 -0.030 1.00 0.00 C ATOM 775 CG HIS A 53 -1.509 6.409 -0.254 1.00 0.00 C ATOM 776 ND1 HIS A 53 -2.664 5.814 0.200 1.00 0.00 N ATOM 777 CD2 HIS A 53 -0.923 5.539 -1.126 1.00 0.00 C ATOM 778 CE1 HIS A 53 -2.779 4.629 -0.424 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.736 4.415 -1.242 1.00 0.00 N ATOM 0 H HIS A 53 1.771 8.875 -1.587 1.00 0.00 H new ATOM 0 HA HIS A 53 -0.509 7.850 -2.053 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.506 7.890 0.901 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.955 8.460 0.097 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -3.314 6.201 0.884 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.014 5.696 -1.640 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.600 3.941 -0.286 1.00 0.00 H new ATOM 787 N LYS A 54 0.002 10.741 -0.438 1.00 0.00 N ATOM 788 CA LYS A 54 0.057 12.188 -0.633 1.00 0.00 C ATOM 789 C LYS A 54 1.047 12.485 -1.763 1.00 0.00 C ATOM 790 O LYS A 54 2.221 12.769 -1.530 1.00 0.00 O ATOM 791 CB LYS A 54 0.385 12.937 0.664 1.00 0.00 C ATOM 792 CG LYS A 54 1.536 12.288 1.431 1.00 0.00 C ATOM 793 CD LYS A 54 2.202 13.305 2.367 1.00 0.00 C ATOM 794 CE LYS A 54 3.470 12.739 3.019 1.00 0.00 C ATOM 795 NZ LYS A 54 3.221 11.442 3.673 1.00 0.00 N ATOM 0 H LYS A 54 0.358 10.430 0.466 1.00 0.00 H new ATOM 0 HA LYS A 54 -0.927 12.556 -0.922 1.00 0.00 H new ATOM 0 HB2 LYS A 54 0.644 13.970 0.430 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -0.501 12.966 1.298 1.00 0.00 H new ATOM 0 HG2 LYS A 54 1.164 11.443 2.010 1.00 0.00 H new ATOM 0 HG3 LYS A 54 2.272 11.895 0.729 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.453 14.205 1.805 1.00 0.00 H new ATOM 0 HD3 LYS A 54 1.496 13.601 3.143 1.00 0.00 H new ATOM 0 HE2 LYS A 54 4.245 12.621 2.262 1.00 0.00 H new ATOM 0 HE3 LYS A 54 3.848 13.449 3.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 4.005 11.224 4.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 2.331 11.489 4.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 3.151 10.697 2.951 1.00 0.00 H new ATOM 809 N SER A 55 0.586 12.304 -2.997 1.00 0.00 N ATOM 810 CA SER A 55 1.448 12.172 -4.160 1.00 0.00 C ATOM 811 C SER A 55 0.742 12.713 -5.404 1.00 0.00 C ATOM 812 O SER A 55 1.346 13.439 -6.186 1.00 0.00 O ATOM 813 CB SER A 55 1.854 10.696 -4.306 1.00 0.00 C ATOM 814 OG SER A 55 2.293 10.172 -3.057 1.00 0.00 O ATOM 0 H SER A 55 -0.408 12.245 -3.217 1.00 0.00 H new ATOM 0 HA SER A 55 2.355 12.763 -4.036 1.00 0.00 H new ATOM 0 HB2 SER A 55 1.008 10.115 -4.673 1.00 0.00 H new ATOM 0 HB3 SER A 55 2.649 10.603 -5.045 1.00 0.00 H new ATOM 0 HG SER A 55 2.833 9.369 -3.211 1.00 0.00 H new ATOM 820 N ASN A 56 -0.541 12.370 -5.568 1.00 0.00 N ATOM 821 CA ASN A 56 -1.431 12.987 -6.548 1.00 0.00 C ATOM 822 C ASN A 56 -2.662 13.508 -5.807 1.00 0.00 C ATOM 823 O ASN A 56 -2.908 14.710 -5.756 1.00 0.00 O ATOM 824 CB ASN A 56 -1.812 11.966 -7.629 1.00 0.00 C ATOM 825 CG ASN A 56 -2.828 12.544 -8.612 1.00 0.00 C ATOM 826 OD1 ASN A 56 -2.736 13.703 -8.998 1.00 0.00 O ATOM 827 ND2 ASN A 56 -3.801 11.744 -9.033 1.00 0.00 N ATOM 0 H ASN A 56 -0.993 11.644 -5.013 1.00 0.00 H new ATOM 0 HA ASN A 56 -0.936 13.818 -7.051 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -0.918 11.656 -8.169 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -2.226 11.074 -7.159 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.496 12.091 -9.694 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.853 10.783 -8.695 1.00 0.00 H new ATOM 834 N ASN A 57 -3.407 12.586 -5.194 1.00 0.00 N ATOM 835 CA ASN A 57 -4.537 12.906 -4.330 1.00 0.00 C ATOM 836 C ASN A 57 -4.002 13.204 -2.922 1.00 0.00 C ATOM 837 O ASN A 57 -2.788 13.267 -2.718 1.00 0.00 O ATOM 838 CB ASN A 57 -5.513 11.711 -4.310 1.00 0.00 C ATOM 839 CG ASN A 57 -6.004 11.289 -5.696 1.00 0.00 C ATOM 840 OD1 ASN A 57 -6.009 12.084 -6.630 1.00 0.00 O ATOM 841 ND2 ASN A 57 -6.403 10.029 -5.849 1.00 0.00 N ATOM 0 H ASN A 57 -3.238 11.584 -5.287 1.00 0.00 H new ATOM 0 HA ASN A 57 -5.074 13.780 -4.699 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -5.022 10.862 -3.835 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -6.374 11.968 -3.693 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -6.724 9.703 -6.761 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -6.388 9.389 -5.055 1.00 0.00 H new ATOM 848 N GLY A 58 -4.895 13.276 -1.925 1.00 0.00 N ATOM 849 CA GLY A 58 -4.540 13.256 -0.507 1.00 0.00 C ATOM 850 C GLY A 58 -5.258 12.119 0.233 1.00 0.00 C ATOM 851 O GLY A 58 -6.147 12.389 1.041 1.00 0.00 O ATOM 0 H GLY A 58 -5.899 13.351 -2.088 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -3.462 13.137 -0.402 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -4.801 14.211 -0.051 1.00 0.00 H new ATOM 855 N PRO A 59 -4.894 10.847 -0.010 1.00 0.00 N ATOM 856 CA PRO A 59 -5.519 9.688 0.619 1.00 0.00 C ATOM 857 C PRO A 59 -5.092 9.492 2.074 1.00 0.00 C ATOM 858 O PRO A 59 -5.788 8.827 2.840 1.00 0.00 O ATOM 859 CB PRO A 59 -5.115 8.475 -0.234 1.00 0.00 C ATOM 860 CG PRO A 59 -4.357 9.040 -1.431 1.00 0.00 C ATOM 861 CD PRO A 59 -3.869 10.394 -0.929 1.00 0.00 C ATOM 0 HA PRO A 59 -6.600 9.825 0.657 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -4.489 7.788 0.336 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -5.992 7.914 -0.556 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -3.527 8.396 -1.722 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -5.002 9.143 -2.304 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -2.904 10.305 -0.431 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.739 11.096 -1.752 1.00 0.00 H new ATOM 869 N THR A 60 -3.937 10.047 2.440 1.00 0.00 N ATOM 870 CA THR A 60 -3.244 9.908 3.716 1.00 0.00 C ATOM 871 C THR A 60 -4.002 10.621 4.844 1.00 0.00 C ATOM 872 O THR A 60 -3.515 11.566 5.457 1.00 0.00 O ATOM 873 CB THR A 60 -1.822 10.457 3.541 1.00 0.00 C ATOM 874 OG1 THR A 60 -1.303 10.032 2.298 1.00 0.00 O ATOM 875 CG2 THR A 60 -0.872 9.990 4.649 1.00 0.00 C ATOM 0 H THR A 60 -3.423 10.653 1.800 1.00 0.00 H new ATOM 0 HA THR A 60 -3.196 8.858 4.006 1.00 0.00 H new ATOM 0 HB THR A 60 -1.890 11.544 3.589 1.00 0.00 H new ATOM 0 HG1 THR A 60 -0.359 9.792 2.403 1.00 0.00 H new ATOM 0 HG21 THR A 60 0.120 10.407 4.477 1.00 0.00 H new ATOM 0 HG22 THR A 60 -1.246 10.329 5.615 1.00 0.00 H new ATOM 0 HG23 THR A 60 -0.814 8.902 4.644 1.00 0.00 H new ATOM 883 N LYS A 61 -5.206 10.129 5.105 1.00 0.00 N ATOM 884 CA LYS A 61 -6.165 10.601 6.085 1.00 0.00 C ATOM 885 C LYS A 61 -7.021 9.407 6.516 1.00 0.00 C ATOM 886 O LYS A 61 -8.231 9.535 6.691 1.00 0.00 O ATOM 887 CB LYS A 61 -6.974 11.776 5.522 1.00 0.00 C ATOM 888 CG LYS A 61 -7.563 11.423 4.161 1.00 0.00 C ATOM 889 CD LYS A 61 -8.386 12.553 3.529 1.00 0.00 C ATOM 890 CE LYS A 61 -9.682 12.834 4.304 1.00 0.00 C ATOM 891 NZ LYS A 61 -10.520 13.846 3.628 1.00 0.00 N ATOM 0 H LYS A 61 -5.563 9.323 4.592 1.00 0.00 H new ATOM 0 HA LYS A 61 -5.670 10.996 6.972 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.775 12.037 6.214 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -6.334 12.654 5.430 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -6.752 11.154 3.484 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.195 10.541 4.267 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -7.784 13.461 3.491 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -8.630 12.290 2.500 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -10.248 11.909 4.413 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -9.437 13.178 5.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -11.385 14.007 4.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -9.990 14.737 3.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -10.776 13.507 2.679 1.00 0.00 H new ATOM 905 N CYS A 62 -6.374 8.236 6.607 1.00 0.00 N ATOM 906 CA CYS A 62 -6.953 6.921 6.877 1.00 0.00 C ATOM 907 C CYS A 62 -7.813 6.454 5.698 1.00 0.00 C ATOM 908 O CYS A 62 -7.487 5.453 5.055 1.00 0.00 O ATOM 909 CB CYS A 62 -7.665 6.865 8.216 1.00 0.00 C ATOM 910 SG CYS A 62 -6.729 7.581 9.620 1.00 0.00 S ATOM 0 H CYS A 62 -5.363 8.184 6.485 1.00 0.00 H new ATOM 0 HA CYS A 62 -6.137 6.204 6.969 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -8.616 7.390 8.127 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.895 5.825 8.445 1.00 0.00 H new ATOM 915 N GLY A 63 -8.860 7.225 5.387 1.00 0.00 N ATOM 916 CA GLY A 63 -9.796 7.054 4.282 1.00 0.00 C ATOM 917 C GLY A 63 -9.168 6.463 3.021 1.00 0.00 C ATOM 918 O GLY A 63 -9.745 5.568 2.410 1.00 0.00 O ATOM 0 H GLY A 63 -9.088 8.046 5.947 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.611 6.407 4.607 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -10.235 8.022 4.038 1.00 0.00 H new ATOM 922 N GLY A 64 -7.993 6.968 2.629 1.00 0.00 N ATOM 923 CA GLY A 64 -7.264 6.519 1.454 1.00 0.00 C ATOM 924 C GLY A 64 -7.176 5.000 1.329 1.00 0.00 C ATOM 925 O GLY A 64 -7.348 4.456 0.242 1.00 0.00 O ATOM 0 H GLY A 64 -7.519 7.716 3.135 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -7.746 6.921 0.563 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -6.255 6.931 1.484 1.00 0.00 H new ATOM 929 N CYS A 65 -6.861 4.324 2.435 1.00 0.00 N ATOM 930 CA CYS A 65 -6.756 2.867 2.482 1.00 0.00 C ATOM 931 C CYS A 65 -8.034 2.298 3.091 1.00 0.00 C ATOM 932 O CYS A 65 -8.551 1.278 2.644 1.00 0.00 O ATOM 933 CB CYS A 65 -5.527 2.472 3.266 1.00 0.00 C ATOM 934 SG CYS A 65 -4.075 2.993 2.315 1.00 0.00 S ATOM 0 H CYS A 65 -6.670 4.777 3.329 1.00 0.00 H new ATOM 0 HA CYS A 65 -6.648 2.456 1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -5.531 2.946 4.248 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -5.509 1.395 3.432 1.00 0.00 H new ATOM 939 N HIS A 66 -8.536 2.973 4.125 1.00 0.00 N ATOM 940 CA HIS A 66 -9.660 2.546 4.931 1.00 0.00 C ATOM 941 C HIS A 66 -10.905 3.346 4.570 1.00 0.00 C ATOM 942 O HIS A 66 -11.351 4.191 5.344 1.00 0.00 O ATOM 943 CB HIS A 66 -9.270 2.759 6.388 1.00 0.00 C ATOM 944 CG HIS A 66 -8.133 1.865 6.806 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.209 0.508 7.001 1.00 0.00 N ATOM 946 CD2 HIS A 66 -6.880 2.269 7.165 1.00 0.00 C ATOM 947 CE1 HIS A 66 -7.035 0.108 7.515 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.193 1.149 7.648 1.00 0.00 N ATOM 0 H HIS A 66 -8.149 3.867 4.429 1.00 0.00 H new ATOM 0 HA HIS A 66 -9.895 1.497 4.753 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -8.986 3.801 6.538 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.133 2.569 7.026 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -9.011 -0.087 6.793 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -6.489 3.273 7.090 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.799 -0.911 7.785 1.00 0.00 H new ATOM 956 N ILE A 67 -11.480 3.081 3.398 1.00 0.00 N ATOM 957 CA ILE A 67 -12.648 3.763 2.897 1.00 0.00 C ATOM 958 C ILE A 67 -13.916 3.289 3.634 1.00 0.00 C ATOM 959 O ILE A 67 -14.809 2.686 3.044 1.00 0.00 O ATOM 960 CB ILE A 67 -12.647 3.609 1.359 1.00 0.00 C ATOM 961 CG1 ILE A 67 -13.805 4.414 0.774 1.00 0.00 C ATOM 962 CG2 ILE A 67 -12.663 2.155 0.850 1.00 0.00 C ATOM 963 CD1 ILE A 67 -13.591 4.819 -0.687 1.00 0.00 C ATOM 0 H ILE A 67 -11.129 2.365 2.762 1.00 0.00 H new ATOM 0 HA ILE A 67 -12.633 4.833 3.103 1.00 0.00 H new ATOM 0 HB ILE A 67 -11.692 4.002 1.010 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -14.720 3.827 0.850 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -13.952 5.312 1.374 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -12.661 2.151 -0.240 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -11.780 1.632 1.216 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -13.559 1.652 1.213 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -14.453 5.388 -1.037 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -12.694 5.433 -0.767 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -13.474 3.925 -1.299 1.00 0.00 H new ATOM 975 N LYS A 68 -14.006 3.568 4.937 1.00 0.00 N ATOM 976 CA LYS A 68 -15.166 3.275 5.763 1.00 0.00 C ATOM 977 C LYS A 68 -15.089 4.152 7.011 1.00 0.00 C ATOM 978 O LYS A 68 -16.162 4.580 7.485 1.00 0.00 O ATOM 979 CB LYS A 68 -15.176 1.784 6.137 1.00 0.00 C ATOM 980 CG LYS A 68 -16.450 1.371 6.895 1.00 0.00 C ATOM 981 CD LYS A 68 -16.172 0.860 8.317 1.00 0.00 C ATOM 982 CE LYS A 68 -15.636 1.973 9.230 1.00 0.00 C ATOM 983 NZ LYS A 68 -15.477 1.525 10.624 1.00 0.00 N ATOM 984 OXT LYS A 68 -13.956 4.321 7.511 1.00 0.00 O ATOM 0 H LYS A 68 -13.250 4.016 5.455 1.00 0.00 H new ATOM 0 HA LYS A 68 -16.089 3.488 5.223 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -15.087 1.185 5.230 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -14.304 1.562 6.752 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -17.125 2.225 6.949 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -16.964 0.593 6.331 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -17.089 0.452 8.742 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -15.449 0.045 8.275 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -14.675 2.320 8.850 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -16.317 2.824 9.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -15.081 2.299 11.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -16.404 1.250 11.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -14.834 0.708 10.655 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.419 -6.730 -4.704 1.00 0.00 FE HETATM 1000 CHA HEC A 69 3.909 -9.353 -2.488 1.00 0.00 C HETATM 1001 CHB HEC A 69 6.021 -8.789 -6.910 1.00 0.00 C HETATM 1002 CHC HEC A 69 4.600 -4.072 -6.895 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.201 -4.545 -2.248 1.00 0.00 C HETATM 1004 NA HEC A 69 4.893 -8.706 -4.692 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.580 -9.582 -3.692 1.00 0.00 C HETATM 1006 C2A HEC A 69 5.080 -10.874 -4.080 1.00 0.00 C HETATM 1007 C3A HEC A 69 5.695 -10.731 -5.307 1.00 0.00 C HETATM 1008 C4A HEC A 69 5.559 -9.343 -5.701 1.00 0.00 C HETATM 1009 CMA HEC A 69 6.351 -11.842 -6.093 1.00 0.00 C HETATM 1010 CAA HEC A 69 4.843 -12.155 -3.315 1.00 0.00 C HETATM 1011 CBA HEC A 69 3.377 -12.609 -3.357 1.00 0.00 C HETATM 1012 CGA HEC A 69 2.821 -12.577 -4.777 1.00 0.00 C HETATM 1013 O1A HEC A 69 2.030 -11.650 -5.062 1.00 0.00 O HETATM 1014 O2A HEC A 69 3.216 -13.469 -5.556 1.00 0.00 O HETATM 1015 NB HEC A 69 5.167 -6.477 -6.576 1.00 0.00 N HETATM 1016 C1B HEC A 69 5.792 -7.454 -7.294 1.00 0.00 C HETATM 1017 C2B HEC A 69 6.206 -6.860 -8.548 1.00 0.00 C HETATM 1018 C3B HEC A 69 5.736 -5.561 -8.571 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.114 -5.311 -7.292 1.00 0.00 C HETATM 1020 CMB HEC A 69 7.073 -7.510 -9.602 1.00 0.00 C HETATM 1021 CAB HEC A 69 5.820 -4.571 -9.721 1.00 0.00 C HETATM 1022 CBB HEC A 69 4.914 -4.946 -10.896 1.00 0.00 C HETATM 1023 NC HEC A 69 4.024 -4.677 -4.578 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.174 -3.801 -5.605 1.00 0.00 C HETATM 1025 C2C HEC A 69 3.783 -2.497 -5.126 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.537 -2.617 -3.781 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.564 -4.023 -3.475 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.614 -1.229 -5.919 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.446 -1.495 -2.769 1.00 0.00 C HETATM 1030 CBC HEC A 69 2.133 -0.716 -2.802 1.00 0.00 C HETATM 1031 ND HEC A 69 3.609 -6.925 -2.750 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.206 -5.895 -1.969 1.00 0.00 C HETATM 1033 C2D HEC A 69 2.763 -6.431 -0.714 1.00 0.00 C HETATM 1034 C3D HEC A 69 2.969 -7.792 -0.753 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.495 -8.096 -2.067 1.00 0.00 C HETATM 1036 CMD HEC A 69 2.228 -5.614 0.435 1.00 0.00 C HETATM 1037 CAD HEC A 69 3.017 -8.694 0.460 1.00 0.00 C HETATM 1038 CBD HEC A 69 1.679 -9.061 1.115 1.00 0.00 C HETATM 1039 CGD HEC A 69 1.830 -9.297 2.619 1.00 0.00 C HETATM 1040 O1D HEC A 69 0.777 -9.455 3.273 1.00 0.00 O HETATM 1041 O2D HEC A 69 2.985 -9.287 3.109 1.00 0.00 O HETATM 0 HMD3 HEC A 69 2.989 -4.906 0.763 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.341 -5.069 0.112 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 1.967 -6.275 1.261 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 4.559 -0.970 -6.396 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 2.850 -1.377 -6.683 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.310 -0.421 -5.253 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 8.042 -7.762 -9.171 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.589 -8.418 -9.962 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 7.214 -6.820 -10.434 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 7.160 -12.275 -5.505 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 5.614 -12.612 -6.319 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 6.753 -11.441 -7.023 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 0.958 -8.262 0.943 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 1.278 -9.959 0.644 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 2.002 -0.266 -3.786 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.303 -1.393 -2.599 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 2.156 0.067 -2.045 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.202 -5.925 -11.279 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 3.877 -4.978 -10.560 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 5.017 -4.203 -11.686 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 3.297 -13.620 -2.957 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 2.777 -11.963 -2.716 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 3.518 -9.619 0.173 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 3.641 -8.214 1.213 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 5.474 -12.942 -3.728 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 5.146 -12.015 -2.277 1.00 0.00 H new HETATM 0 HHD HEC A 69 2.895 -3.855 -1.462 1.00 0.00 H new HETATM 0 HHC HEC A 69 4.531 -3.279 -7.639 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.587 -9.429 -7.586 1.00 0.00 H new HETATM 0 HHA HEC A 69 3.699 -10.207 -1.844 1.00 0.00 H new HETATM 0 H2D HEC A 69 3.061 -9.995 3.783 1.00 0.00 H new HETATM 0 H2A HEC A 69 2.642 -13.487 -6.350 1.00 0.00 H new HETATM 1074 FE HEC A 70 -1.457 2.939 -2.486 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.939 4.444 -4.390 1.00 0.00 C HETATM 1076 CHB HEC A 70 -3.824 1.015 -0.855 1.00 0.00 C HETATM 1077 CHC HEC A 70 1.023 1.666 -0.440 1.00 0.00 C HETATM 1078 CHD HEC A 70 0.936 4.942 -4.071 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.503 2.707 -2.654 1.00 0.00 N HETATM 1080 C1A HEC A 70 -4.303 3.438 -3.488 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.665 3.036 -3.240 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.646 2.077 -2.255 1.00 0.00 C HETATM 1083 C4A HEC A 70 -4.263 1.870 -1.877 1.00 0.00 C HETATM 1084 CMA HEC A 70 -6.880 1.461 -1.637 1.00 0.00 C HETATM 1085 CAA HEC A 70 -6.900 3.703 -3.805 1.00 0.00 C HETATM 1086 CBA HEC A 70 -7.313 4.930 -2.978 1.00 0.00 C HETATM 1087 CGA HEC A 70 -7.848 6.064 -3.843 1.00 0.00 C HETATM 1088 O1A HEC A 70 -8.988 5.910 -4.331 1.00 0.00 O HETATM 1089 O2A HEC A 70 -7.106 7.061 -4.000 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.408 1.613 -0.899 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.488 0.935 -0.426 1.00 0.00 C HETATM 1092 C2B HEC A 70 -2.024 0.090 0.650 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.649 0.224 0.749 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.283 1.240 -0.218 1.00 0.00 C HETATM 1095 CMB HEC A 70 -2.936 -0.724 1.528 1.00 0.00 C HETATM 1096 CAB HEC A 70 0.348 -0.745 1.396 1.00 0.00 C HETATM 1097 CBB HEC A 70 -0.180 -1.989 2.115 1.00 0.00 C HETATM 1098 NC HEC A 70 0.618 3.214 -2.316 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.406 2.576 -1.414 1.00 0.00 C HETATM 1100 C2C HEC A 70 2.775 2.977 -1.645 1.00 0.00 C HETATM 1101 C3C HEC A 70 2.741 3.960 -2.618 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.371 4.062 -3.072 1.00 0.00 C HETATM 1103 CMC HEC A 70 3.988 2.397 -0.940 1.00 0.00 C HETATM 1104 CAC HEC A 70 3.882 4.799 -3.176 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.302 4.245 -3.031 1.00 0.00 C HETATM 1106 ND HEC A 70 -1.492 4.410 -3.986 1.00 0.00 N HETATM 1107 C1D HEC A 70 -0.400 5.080 -4.455 1.00 0.00 C HETATM 1108 C2D HEC A 70 -0.861 6.009 -5.458 1.00 0.00 C HETATM 1109 C3D HEC A 70 -2.234 5.909 -5.510 1.00 0.00 C HETATM 1110 C4D HEC A 70 -2.623 4.861 -4.597 1.00 0.00 C HETATM 1111 CMD HEC A 70 0.018 6.918 -6.285 1.00 0.00 C HETATM 1112 CAD HEC A 70 -3.168 6.745 -6.353 1.00 0.00 C HETATM 1113 CBD HEC A 70 -3.549 6.069 -7.669 1.00 0.00 C HETATM 1114 CGD HEC A 70 -4.297 7.051 -8.557 1.00 0.00 C HETATM 1115 O1D HEC A 70 -3.630 7.614 -9.451 1.00 0.00 O HETATM 1116 O2D HEC A 70 -5.506 7.236 -8.323 1.00 0.00 O HETATM 0 HMD3 HEC A 70 0.573 7.585 -5.626 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 0.717 6.317 -6.866 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 -0.602 7.508 -6.960 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 3.899 2.563 0.134 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 4.047 1.327 -1.138 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 4.891 2.884 -1.309 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.629 -0.061 2.046 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.497 -1.429 0.915 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.343 -1.272 2.260 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.481 2.241 -1.170 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -7.466 0.966 -2.411 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.584 0.731 -0.884 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -2.653 5.714 -8.178 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -4.171 5.196 -7.473 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 5.534 4.110 -1.975 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.372 3.286 -3.544 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 6.012 4.945 -3.472 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -0.834 -1.686 2.933 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 -0.740 -2.605 1.412 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 0.657 -2.562 2.513 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -8.075 4.637 -2.256 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -6.454 5.286 -2.408 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -4.073 6.955 -5.783 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -2.696 7.704 -6.567 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -6.711 4.005 -4.835 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -7.722 2.987 -3.829 1.00 0.00 H new HETATM 0 HHD HEC A 70 1.682 5.554 -4.578 1.00 0.00 H new HETATM 0 HHC HEC A 70 1.803 1.254 0.199 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.560 0.377 -0.366 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.728 4.930 -4.964 1.00 0.00 H new HETATM 0 H2A HEC A 70 -7.556 7.716 -4.573 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.483 1.167 8.596 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.814 -2.184 9.445 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.266 2.098 11.396 1.00 0.00 C HETATM 1152 CHC HEC A 71 -3.964 4.470 7.758 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.152 0.235 5.482 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.350 0.138 10.170 1.00 0.00 N HETATM 1155 C1A HEC A 71 -5.333 -1.222 10.323 1.00 0.00 C HETATM 1156 C2A HEC A 71 -6.033 -1.517 11.554 1.00 0.00 C HETATM 1157 C3A HEC A 71 -6.368 -0.317 12.137 1.00 0.00 C HETATM 1158 C4A HEC A 71 -6.017 0.732 11.207 1.00 0.00 C HETATM 1159 CMA HEC A 71 -6.885 -0.158 13.548 1.00 0.00 C HETATM 1160 CAA HEC A 71 -6.477 -2.871 12.062 1.00 0.00 C HETATM 1161 CBA HEC A 71 -7.979 -3.079 11.856 1.00 0.00 C HETATM 1162 CGA HEC A 71 -8.435 -4.445 12.340 1.00 0.00 C HETATM 1163 O1A HEC A 71 -8.056 -4.825 13.470 1.00 0.00 O HETATM 1164 O2A HEC A 71 -9.206 -5.097 11.604 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.015 2.952 9.422 1.00 0.00 N HETATM 1166 C1B HEC A 71 -5.770 3.099 10.549 1.00 0.00 C HETATM 1167 C2B HEC A 71 -5.969 4.517 10.749 1.00 0.00 C HETATM 1168 C3B HEC A 71 -5.296 5.175 9.739 1.00 0.00 C HETATM 1169 C4B HEC A 71 -4.687 4.171 8.909 1.00 0.00 C HETATM 1170 CMB HEC A 71 -6.825 5.136 11.826 1.00 0.00 C HETATM 1171 CAB HEC A 71 -5.159 6.669 9.519 1.00 0.00 C HETATM 1172 CBB HEC A 71 -3.999 7.253 10.320 1.00 0.00 C HETATM 1173 NC HEC A 71 -3.663 2.182 6.924 1.00 0.00 N HETATM 1174 C1C HEC A 71 -3.579 3.531 6.826 1.00 0.00 C HETATM 1175 C2C HEC A 71 -3.092 3.863 5.508 1.00 0.00 C HETATM 1176 C3C HEC A 71 -2.927 2.678 4.830 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.236 1.605 5.762 1.00 0.00 C HETATM 1178 CMC HEC A 71 -2.973 5.250 4.908 1.00 0.00 C HETATM 1179 CAC HEC A 71 -2.646 2.548 3.343 1.00 0.00 C HETATM 1180 CBC HEC A 71 -1.499 3.423 2.830 1.00 0.00 C HETATM 1181 ND HEC A 71 -3.996 -0.645 7.665 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.483 -0.770 6.399 1.00 0.00 C HETATM 1183 C2D HEC A 71 -3.354 -2.184 6.133 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.786 -2.860 7.250 1.00 0.00 C HETATM 1185 C4D HEC A 71 -4.221 -1.875 8.213 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.863 -2.814 4.853 1.00 0.00 C HETATM 1187 CAD HEC A 71 -3.918 -4.358 7.378 1.00 0.00 C HETATM 1188 CBD HEC A 71 -5.185 -4.901 6.718 1.00 0.00 C HETATM 1189 CGD HEC A 71 -5.437 -6.346 7.119 1.00 0.00 C HETATM 1190 O1D HEC A 71 -4.459 -7.009 7.521 1.00 0.00 O HETATM 1191 O2D HEC A 71 -6.607 -6.762 7.008 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.512 -2.517 4.029 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.845 -2.482 4.651 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.877 -3.899 4.953 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -3.957 5.718 4.875 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -2.304 5.855 5.520 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -2.572 5.176 3.897 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -7.854 4.795 11.713 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -6.449 4.839 12.805 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -6.791 6.222 11.739 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -7.814 -0.717 13.660 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -6.145 -0.539 14.252 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -7.070 0.897 13.751 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -6.039 -4.287 7.004 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -5.092 -4.832 5.634 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -1.730 4.472 3.016 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -0.578 3.157 3.349 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -1.371 3.264 1.759 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -4.165 7.077 11.383 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -3.068 6.775 10.014 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -3.933 8.325 10.136 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -8.529 -2.303 12.389 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -8.219 -2.970 10.798 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -3.047 -4.834 6.928 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -3.919 -4.629 8.434 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -5.925 -3.655 11.543 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -6.238 -2.960 13.122 1.00 0.00 H new HETATM 0 HHD HEC A 71 -2.809 -0.066 4.492 1.00 0.00 H new HETATM 0 HHC HEC A 71 -3.686 5.509 7.583 1.00 0.00 H new HETATM 0 HHB HEC A 71 -6.878 2.398 12.247 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.875 -3.232 9.737 1.00 0.00 H new HETATM 0 H2A HEC A 71 -8.694 -5.770 11.108 1.00 0.00 H new