USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, 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 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 57 ASN : amide:sc= 0.969 X(o=2,f=2.2) USER MOD Set 1.2: A 70 HEC O2D : rot 179:sc= 1.07 USER MOD Single : A 1 ALA N :NH3+ -128:sc= 0.99 (180deg=-1.22) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.106 USER MOD Single : A 6 TYR OH : rot -9:sc= 1.27 USER MOD Single : A 8 ASN : amide:sc= -0.731 K(o=-0.73,f=-3.3!) USER MOD Single : A 9 LYS NZ :NH3+ -170:sc=-0.00937 (180deg=-0.127) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.251 K(o=-0.25,f=-6.1!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 176:sc= 1.15 (180deg=1.12) USER MOD Single : A 23 LYS NZ :NH3+ 176:sc= 2.19 (180deg=2.04) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00449) USER MOD Single : A 41 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0143) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0.00239 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 146:sc= -0.25 (180deg=-3.01!) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot -52:sc= 0.406 USER MOD Single : A 56 ASN : amide:sc= 0.455 K(o=0.45,f=-1.6) USER MOD Single : A 60 THR OG1 : rot -66:sc= 0.733 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 HEC O2D : rot 179:sc= -0.0213 USER MOD Single : A 70 HEC O2A : rot 178:sc= 0 USER MOD Single : A 71 HEC O2A : rot 169:sc= 1.01 USER MOD Single : A 71 HEC O2D : rot -119:sc= 0.209 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.511 -11.409 -8.118 1.00 0.00 N ATOM 2 CA ALA A 1 0.241 -10.770 -7.745 1.00 0.00 C ATOM 3 C ALA A 1 0.011 -9.717 -8.811 1.00 0.00 C ATOM 4 O ALA A 1 0.995 -9.421 -9.493 1.00 0.00 O ATOM 5 CB ALA A 1 -0.912 -11.777 -7.650 1.00 0.00 C ATOM 0 H1 ALA A 1 1.383 -12.441 -8.154 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.812 -11.065 -9.052 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.238 -11.174 -7.412 1.00 0.00 H new ATOM 0 HA ALA A 1 0.285 -10.329 -6.749 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.828 -11.256 -7.372 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.050 -12.264 -8.615 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -0.678 -12.528 -6.895 1.00 0.00 H new ATOM 13 N ASP A 2 -1.223 -9.225 -8.935 1.00 0.00 N ATOM 14 CA ASP A 2 -1.707 -8.297 -9.958 1.00 0.00 C ATOM 15 C ASP A 2 -2.775 -7.382 -9.331 1.00 0.00 C ATOM 16 O ASP A 2 -2.720 -6.160 -9.444 1.00 0.00 O ATOM 17 CB ASP A 2 -2.241 -9.089 -11.165 1.00 0.00 C ATOM 18 CG ASP A 2 -1.880 -8.433 -12.492 1.00 0.00 C ATOM 19 OD1 ASP A 2 -0.682 -8.144 -12.713 1.00 0.00 O ATOM 20 OD2 ASP A 2 -2.768 -8.262 -13.355 1.00 0.00 O ATOM 0 H ASP A 2 -1.960 -9.482 -8.279 1.00 0.00 H new ATOM 0 HA ASP A 2 -0.898 -7.665 -10.325 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -1.837 -10.101 -11.141 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.325 -9.177 -11.089 1.00 0.00 H new ATOM 25 N VAL A 3 -3.685 -7.970 -8.557 1.00 0.00 N ATOM 26 CA VAL A 3 -4.568 -7.287 -7.618 1.00 0.00 C ATOM 27 C VAL A 3 -4.788 -8.209 -6.411 1.00 0.00 C ATOM 28 O VAL A 3 -4.697 -9.428 -6.560 1.00 0.00 O ATOM 29 CB VAL A 3 -5.871 -6.871 -8.324 1.00 0.00 C ATOM 30 CG1 VAL A 3 -6.680 -8.077 -8.826 1.00 0.00 C ATOM 31 CG2 VAL A 3 -6.748 -5.995 -7.420 1.00 0.00 C ATOM 0 H VAL A 3 -3.832 -8.979 -8.569 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.123 -6.362 -7.252 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.568 -6.287 -9.193 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.589 -7.727 -9.316 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.081 -8.647 -9.537 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.945 -8.714 -7.982 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.659 -5.721 -7.952 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.007 -6.549 -6.518 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.201 -5.092 -7.147 1.00 0.00 H new ATOM 41 N VAL A 4 -5.005 -7.631 -5.225 1.00 0.00 N ATOM 42 CA VAL A 4 -5.180 -8.295 -3.932 1.00 0.00 C ATOM 43 C VAL A 4 -6.205 -7.484 -3.106 1.00 0.00 C ATOM 44 O VAL A 4 -6.504 -6.334 -3.435 1.00 0.00 O ATOM 45 CB VAL A 4 -3.799 -8.420 -3.242 1.00 0.00 C ATOM 46 CG1 VAL A 4 -3.883 -8.932 -1.796 1.00 0.00 C ATOM 47 CG2 VAL A 4 -2.855 -9.350 -4.019 1.00 0.00 C ATOM 0 H VAL A 4 -5.067 -6.617 -5.139 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.572 -9.306 -4.041 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.406 -7.403 -3.230 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.880 -8.995 -1.374 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.485 -8.245 -1.201 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.344 -9.920 -1.786 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.897 -9.411 -3.502 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.296 -10.345 -4.084 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.701 -8.955 -5.023 1.00 0.00 H new ATOM 57 N THR A 5 -6.792 -8.056 -2.049 1.00 0.00 N ATOM 58 CA THR A 5 -7.791 -7.393 -1.206 1.00 0.00 C ATOM 59 C THR A 5 -7.791 -8.053 0.175 1.00 0.00 C ATOM 60 O THR A 5 -7.541 -9.254 0.254 1.00 0.00 O ATOM 61 CB THR A 5 -9.179 -7.525 -1.862 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.173 -6.984 -3.168 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.287 -6.829 -1.062 1.00 0.00 C ATOM 0 H THR A 5 -6.582 -9.009 -1.751 1.00 0.00 H new ATOM 0 HA THR A 5 -7.552 -6.335 -1.098 1.00 0.00 H new ATOM 0 HB THR A 5 -9.391 -8.594 -1.889 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.063 -7.080 -3.566 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.241 -6.957 -1.574 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.348 -7.269 -0.066 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.061 -5.766 -0.976 1.00 0.00 H new ATOM 71 N TYR A 6 -8.087 -7.290 1.235 1.00 0.00 N ATOM 72 CA TYR A 6 -8.325 -7.811 2.579 1.00 0.00 C ATOM 73 C TYR A 6 -9.454 -7.009 3.242 1.00 0.00 C ATOM 74 O TYR A 6 -9.675 -5.848 2.885 1.00 0.00 O ATOM 75 CB TYR A 6 -7.045 -7.728 3.416 1.00 0.00 C ATOM 76 CG TYR A 6 -5.931 -8.688 3.029 1.00 0.00 C ATOM 77 CD1 TYR A 6 -4.973 -8.324 2.063 1.00 0.00 C ATOM 78 CD2 TYR A 6 -5.782 -9.900 3.728 1.00 0.00 C ATOM 79 CE1 TYR A 6 -3.837 -9.126 1.852 1.00 0.00 C ATOM 80 CE2 TYR A 6 -4.672 -10.726 3.480 1.00 0.00 C ATOM 81 CZ TYR A 6 -3.678 -10.321 2.575 1.00 0.00 C ATOM 82 OH TYR A 6 -2.592 -11.121 2.377 1.00 0.00 O ATOM 0 H TYR A 6 -8.168 -6.275 1.177 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.620 -8.858 2.514 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.659 -6.711 3.353 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -7.305 -7.906 4.459 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.111 -7.425 1.481 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -6.522 -10.196 4.457 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.088 -8.824 1.135 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.584 -11.675 3.987 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.089 -10.802 1.599 1.00 0.00 H new ATOM 92 N GLU A 7 -10.174 -7.623 4.191 1.00 0.00 N ATOM 93 CA GLU A 7 -11.321 -7.038 4.881 1.00 0.00 C ATOM 94 C GLU A 7 -10.981 -6.786 6.355 1.00 0.00 C ATOM 95 O GLU A 7 -10.211 -7.546 6.939 1.00 0.00 O ATOM 96 CB GLU A 7 -12.576 -7.893 4.644 1.00 0.00 C ATOM 97 CG GLU A 7 -12.521 -9.312 5.236 1.00 0.00 C ATOM 98 CD GLU A 7 -12.926 -9.389 6.710 1.00 0.00 C ATOM 99 OE1 GLU A 7 -13.362 -8.350 7.253 1.00 0.00 O ATOM 100 OE2 GLU A 7 -12.829 -10.507 7.257 1.00 0.00 O ATOM 0 H GLU A 7 -9.964 -8.570 4.506 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.556 -6.058 4.467 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -13.436 -7.373 5.066 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.746 -7.971 3.570 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.176 -9.962 4.656 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.508 -9.701 5.127 1.00 0.00 H new ATOM 107 N ASN A 8 -11.417 -5.642 6.900 1.00 0.00 N ATOM 108 CA ASN A 8 -10.906 -5.086 8.154 1.00 0.00 C ATOM 109 C ASN A 8 -11.996 -4.260 8.830 1.00 0.00 C ATOM 110 O ASN A 8 -12.762 -3.565 8.165 1.00 0.00 O ATOM 111 CB ASN A 8 -9.725 -4.142 7.890 1.00 0.00 C ATOM 112 CG ASN A 8 -8.386 -4.831 7.634 1.00 0.00 C ATOM 113 OD1 ASN A 8 -7.476 -4.741 8.453 1.00 0.00 O ATOM 114 ND2 ASN A 8 -8.232 -5.473 6.484 1.00 0.00 N ATOM 0 H ASN A 8 -12.146 -5.070 6.473 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.591 -5.919 8.782 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.965 -3.518 7.029 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.615 -3.476 8.746 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.338 -5.910 6.259 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -9.008 -5.530 5.824 1.00 0.00 H new ATOM 121 N LYS A 9 -12.014 -4.256 10.164 1.00 0.00 N ATOM 122 CA LYS A 9 -13.036 -3.576 10.956 1.00 0.00 C ATOM 123 C LYS A 9 -12.932 -2.057 10.856 1.00 0.00 C ATOM 124 O LYS A 9 -13.934 -1.360 10.993 1.00 0.00 O ATOM 125 CB LYS A 9 -12.965 -4.003 12.426 1.00 0.00 C ATOM 126 CG LYS A 9 -13.276 -5.493 12.593 1.00 0.00 C ATOM 127 CD LYS A 9 -13.506 -5.796 14.082 1.00 0.00 C ATOM 128 CE LYS A 9 -13.902 -7.256 14.337 1.00 0.00 C ATOM 129 NZ LYS A 9 -15.153 -7.633 13.644 1.00 0.00 N ATOM 0 H LYS A 9 -11.310 -4.731 10.730 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.999 -3.873 10.540 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.971 -3.791 12.820 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -13.672 -3.415 13.011 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -14.160 -5.759 12.014 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -12.451 -6.094 12.210 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.597 -5.568 14.639 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -14.288 -5.140 14.465 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -13.096 -7.911 14.006 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -14.022 -7.415 15.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -15.468 -8.566 13.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -15.889 -6.926 13.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -14.984 -7.672 12.619 1.00 0.00 H new ATOM 143 N LYS A 10 -11.725 -1.530 10.637 1.00 0.00 N ATOM 144 CA LYS A 10 -11.545 -0.110 10.367 1.00 0.00 C ATOM 145 C LYS A 10 -12.001 0.274 8.956 1.00 0.00 C ATOM 146 O LYS A 10 -12.026 1.463 8.649 1.00 0.00 O ATOM 147 CB LYS A 10 -10.081 0.282 10.602 1.00 0.00 C ATOM 148 CG LYS A 10 -9.735 0.324 12.095 1.00 0.00 C ATOM 149 CD LYS A 10 -10.439 1.480 12.828 1.00 0.00 C ATOM 150 CE LYS A 10 -11.469 0.952 13.840 1.00 0.00 C ATOM 151 NZ LYS A 10 -12.264 2.042 14.444 1.00 0.00 N ATOM 0 H LYS A 10 -10.860 -2.070 10.642 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.178 0.446 11.058 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.429 -0.431 10.098 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.890 1.259 10.157 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.018 -0.622 12.557 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.656 0.426 12.212 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.699 2.091 13.344 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.935 2.125 12.103 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.137 0.249 13.343 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.954 0.401 14.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.946 1.641 15.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.630 2.700 14.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.777 2.553 13.697 1.00 0.00 H new ATOM 165 N GLY A 11 -12.338 -0.706 8.115 1.00 0.00 N ATOM 166 CA GLY A 11 -12.700 -0.502 6.729 1.00 0.00 C ATOM 167 C GLY A 11 -11.777 -1.361 5.879 1.00 0.00 C ATOM 168 O GLY A 11 -10.559 -1.335 6.062 1.00 0.00 O ATOM 0 H GLY A 11 -12.364 -1.686 8.396 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.741 -0.778 6.561 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.601 0.549 6.459 1.00 0.00 H new ATOM 172 N ASN A 12 -12.364 -2.152 4.981 1.00 0.00 N ATOM 173 CA ASN A 12 -11.647 -3.065 4.099 1.00 0.00 C ATOM 174 C ASN A 12 -10.644 -2.291 3.249 1.00 0.00 C ATOM 175 O ASN A 12 -10.748 -1.071 3.128 1.00 0.00 O ATOM 176 CB ASN A 12 -12.651 -3.802 3.196 1.00 0.00 C ATOM 177 CG ASN A 12 -13.654 -4.644 3.981 1.00 0.00 C ATOM 178 OD1 ASN A 12 -13.567 -4.755 5.201 1.00 0.00 O ATOM 179 ND2 ASN A 12 -14.612 -5.257 3.294 1.00 0.00 N ATOM 0 H ASN A 12 -13.375 -2.174 4.846 1.00 0.00 H new ATOM 0 HA ASN A 12 -11.104 -3.795 4.700 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -13.191 -3.073 2.592 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.106 -4.446 2.506 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -15.297 -5.836 3.780 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -14.662 -5.149 2.281 1.00 0.00 H new ATOM 186 N VAL A 13 -9.674 -2.997 2.662 1.00 0.00 N ATOM 187 CA VAL A 13 -8.599 -2.387 1.904 1.00 0.00 C ATOM 188 C VAL A 13 -8.273 -3.255 0.682 1.00 0.00 C ATOM 189 O VAL A 13 -7.952 -4.439 0.802 1.00 0.00 O ATOM 190 CB VAL A 13 -7.406 -2.117 2.841 1.00 0.00 C ATOM 191 CG1 VAL A 13 -7.069 -3.304 3.753 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.163 -1.678 2.063 1.00 0.00 C ATOM 0 H VAL A 13 -9.620 -4.015 2.705 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.893 -1.416 1.504 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.724 -1.298 3.486 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.220 -3.047 4.386 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.930 -3.538 4.378 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.817 -4.171 3.143 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.343 -1.497 2.759 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.877 -2.462 1.361 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.382 -0.762 1.514 1.00 0.00 H new ATOM 202 N THR A 14 -8.370 -2.650 -0.504 1.00 0.00 N ATOM 203 CA THR A 14 -7.878 -3.216 -1.750 1.00 0.00 C ATOM 204 C THR A 14 -6.381 -2.906 -1.845 1.00 0.00 C ATOM 205 O THR A 14 -5.935 -1.857 -1.379 1.00 0.00 O ATOM 206 CB THR A 14 -8.680 -2.644 -2.929 1.00 0.00 C ATOM 207 OG1 THR A 14 -10.054 -2.891 -2.702 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.304 -3.291 -4.266 1.00 0.00 C ATOM 0 H THR A 14 -8.803 -1.734 -0.621 1.00 0.00 H new ATOM 0 HA THR A 14 -8.009 -4.298 -1.781 1.00 0.00 H new ATOM 0 HB THR A 14 -8.456 -1.579 -2.990 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.579 -2.529 -3.447 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.901 -2.850 -5.064 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.246 -3.122 -4.467 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.497 -4.363 -4.219 1.00 0.00 H new ATOM 216 N PHE A 15 -5.608 -3.831 -2.412 1.00 0.00 N ATOM 217 CA PHE A 15 -4.179 -3.697 -2.645 1.00 0.00 C ATOM 218 C PHE A 15 -3.975 -3.976 -4.125 1.00 0.00 C ATOM 219 O PHE A 15 -4.267 -5.089 -4.557 1.00 0.00 O ATOM 220 CB PHE A 15 -3.423 -4.784 -1.870 1.00 0.00 C ATOM 221 CG PHE A 15 -3.232 -4.601 -0.379 1.00 0.00 C ATOM 222 CD1 PHE A 15 -4.340 -4.704 0.483 1.00 0.00 C ATOM 223 CD2 PHE A 15 -1.932 -4.728 0.149 1.00 0.00 C ATOM 224 CE1 PHE A 15 -4.150 -4.985 1.845 1.00 0.00 C ATOM 225 CE2 PHE A 15 -1.751 -5.097 1.491 1.00 0.00 C ATOM 226 CZ PHE A 15 -2.865 -5.268 2.329 1.00 0.00 C ATOM 0 H PHE A 15 -5.978 -4.726 -2.732 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.824 -2.714 -2.337 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.946 -5.728 -2.025 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.436 -4.889 -2.321 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.339 -4.566 0.095 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.074 -4.541 -0.480 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.993 -4.983 2.520 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.755 -5.249 1.879 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.732 -5.616 3.343 1.00 0.00 H new ATOM 236 N ASP A 16 -3.452 -3.038 -4.912 1.00 0.00 N ATOM 237 CA ASP A 16 -3.135 -3.396 -6.282 1.00 0.00 C ATOM 238 C ASP A 16 -1.747 -3.996 -6.282 1.00 0.00 C ATOM 239 O ASP A 16 -0.965 -3.780 -5.354 1.00 0.00 O ATOM 240 CB ASP A 16 -3.132 -2.192 -7.210 1.00 0.00 C ATOM 241 CG ASP A 16 -4.397 -1.365 -7.097 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.482 -1.950 -7.291 1.00 0.00 O ATOM 243 OD2 ASP A 16 -4.227 -0.157 -6.832 1.00 0.00 O ATOM 0 H ASP A 16 -3.249 -2.076 -4.641 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.894 -4.090 -6.643 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.271 -1.564 -6.982 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.015 -2.532 -8.239 1.00 0.00 H new ATOM 248 N HIS A 17 -1.414 -4.671 -7.373 1.00 0.00 N ATOM 249 CA HIS A 17 -0.051 -4.905 -7.743 1.00 0.00 C ATOM 250 C HIS A 17 0.171 -4.156 -9.051 1.00 0.00 C ATOM 251 O HIS A 17 0.989 -3.243 -9.115 1.00 0.00 O ATOM 252 CB HIS A 17 0.119 -6.420 -7.854 1.00 0.00 C ATOM 253 CG HIS A 17 1.070 -6.987 -6.848 1.00 0.00 C ATOM 254 ND1 HIS A 17 0.725 -7.599 -5.667 1.00 0.00 N ATOM 255 CD2 HIS A 17 2.401 -6.704 -6.798 1.00 0.00 C ATOM 256 CE1 HIS A 17 1.839 -7.686 -4.925 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.888 -7.131 -5.561 1.00 0.00 N ATOM 0 H HIS A 17 -2.095 -5.068 -8.020 1.00 0.00 H new ATOM 0 HA HIS A 17 0.689 -4.547 -7.027 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.854 -6.897 -7.733 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.472 -6.666 -8.855 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -0.205 -7.926 -5.404 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.979 -6.232 -7.579 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.888 -8.141 -3.947 1.00 0.00 H new ATOM 265 N LYS A 18 -0.607 -4.502 -10.076 1.00 0.00 N ATOM 266 CA LYS A 18 -0.464 -3.937 -11.409 1.00 0.00 C ATOM 267 C LYS A 18 -0.817 -2.448 -11.396 1.00 0.00 C ATOM 268 O LYS A 18 -0.047 -1.604 -11.849 1.00 0.00 O ATOM 269 CB LYS A 18 -1.359 -4.700 -12.401 1.00 0.00 C ATOM 270 CG LYS A 18 -0.647 -4.901 -13.741 1.00 0.00 C ATOM 271 CD LYS A 18 -1.665 -5.293 -14.824 1.00 0.00 C ATOM 272 CE LYS A 18 -1.091 -6.319 -15.807 1.00 0.00 C ATOM 273 NZ LYS A 18 -1.056 -7.667 -15.204 1.00 0.00 N ATOM 0 H LYS A 18 -1.358 -5.188 -10.000 1.00 0.00 H new ATOM 0 HA LYS A 18 0.573 -4.038 -11.728 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.630 -5.668 -11.981 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.287 -4.149 -12.557 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.132 -3.985 -14.029 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.112 -5.677 -13.646 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.557 -5.704 -14.351 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.975 -4.402 -15.370 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.696 -6.338 -16.713 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.084 -6.022 -16.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.727 -8.355 -15.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.406 -7.667 -14.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.010 -7.929 -14.884 1.00 0.00 H new ATOM 287 N ALA A 19 -2.008 -2.138 -10.881 1.00 0.00 N ATOM 288 CA ALA A 19 -2.563 -0.793 -10.914 1.00 0.00 C ATOM 289 C ALA A 19 -1.849 0.160 -9.954 1.00 0.00 C ATOM 290 O ALA A 19 -1.979 1.369 -10.106 1.00 0.00 O ATOM 291 CB ALA A 19 -4.058 -0.854 -10.630 1.00 0.00 C ATOM 0 H ALA A 19 -2.615 -2.821 -10.427 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.404 -0.386 -11.912 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.474 0.153 -10.655 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.547 -1.468 -11.386 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.224 -1.291 -9.645 1.00 0.00 H new ATOM 297 N HIS A 20 -1.065 -0.355 -9.000 1.00 0.00 N ATOM 298 CA HIS A 20 -0.067 0.498 -8.349 1.00 0.00 C ATOM 299 C HIS A 20 1.182 0.575 -9.244 1.00 0.00 C ATOM 300 O HIS A 20 1.673 1.666 -9.549 1.00 0.00 O ATOM 301 CB HIS A 20 0.259 0.023 -6.923 1.00 0.00 C ATOM 302 CG HIS A 20 -0.583 0.641 -5.823 1.00 0.00 C ATOM 303 ND1 HIS A 20 -1.949 0.576 -5.722 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.141 1.403 -4.765 1.00 0.00 C ATOM 305 CE1 HIS A 20 -2.309 1.232 -4.617 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.249 1.779 -3.988 1.00 0.00 N ATOM 0 H HIS A 20 -1.098 -1.320 -8.672 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.476 1.501 -8.231 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.141 -1.060 -6.883 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.308 0.237 -6.718 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.578 0.109 -6.375 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.887 1.668 -4.566 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.328 1.315 -4.268 1.00 0.00 H new ATOM 314 N ALA A 21 1.709 -0.582 -9.663 1.00 0.00 N ATOM 315 CA ALA A 21 2.925 -0.680 -10.465 1.00 0.00 C ATOM 316 C ALA A 21 2.932 0.255 -11.675 1.00 0.00 C ATOM 317 O ALA A 21 4.003 0.748 -12.019 1.00 0.00 O ATOM 318 CB ALA A 21 3.194 -2.123 -10.893 1.00 0.00 C ATOM 0 H ALA A 21 1.293 -1.488 -9.449 1.00 0.00 H new ATOM 0 HA ALA A 21 3.736 -0.350 -9.816 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.106 -2.162 -11.489 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.311 -2.749 -10.008 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.357 -2.488 -11.488 1.00 0.00 H new ATOM 324 N GLU A 22 1.776 0.513 -12.299 1.00 0.00 N ATOM 325 CA GLU A 22 1.661 1.466 -13.403 1.00 0.00 C ATOM 326 C GLU A 22 2.380 2.790 -13.102 1.00 0.00 C ATOM 327 O GLU A 22 3.074 3.319 -13.969 1.00 0.00 O ATOM 328 CB GLU A 22 0.190 1.636 -13.828 1.00 0.00 C ATOM 329 CG GLU A 22 -0.716 2.350 -12.808 1.00 0.00 C ATOM 330 CD GLU A 22 -0.867 3.857 -13.019 1.00 0.00 C ATOM 331 OE1 GLU A 22 -0.204 4.399 -13.925 1.00 0.00 O ATOM 332 OE2 GLU A 22 -1.629 4.478 -12.244 1.00 0.00 O ATOM 0 H GLU A 22 0.894 0.065 -12.050 1.00 0.00 H new ATOM 0 HA GLU A 22 2.184 1.055 -14.267 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.163 2.193 -14.765 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.228 0.650 -14.031 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.705 1.893 -12.841 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.318 2.177 -11.808 1.00 0.00 H new ATOM 339 N LYS A 23 2.284 3.279 -11.859 1.00 0.00 N ATOM 340 CA LYS A 23 3.072 4.416 -11.397 1.00 0.00 C ATOM 341 C LYS A 23 4.366 3.928 -10.742 1.00 0.00 C ATOM 342 O LYS A 23 5.453 4.395 -11.073 1.00 0.00 O ATOM 343 CB LYS A 23 2.248 5.279 -10.428 1.00 0.00 C ATOM 344 CG LYS A 23 0.956 5.769 -11.085 1.00 0.00 C ATOM 345 CD LYS A 23 0.639 7.234 -10.769 1.00 0.00 C ATOM 346 CE LYS A 23 -0.584 7.704 -11.571 1.00 0.00 C ATOM 347 NZ LYS A 23 -1.800 6.921 -11.270 1.00 0.00 N ATOM 0 H LYS A 23 1.658 2.895 -11.151 1.00 0.00 H new ATOM 0 HA LYS A 23 3.338 5.036 -12.253 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.009 4.701 -9.536 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.841 6.134 -10.104 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.035 5.645 -12.165 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.127 5.144 -10.753 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.448 7.349 -9.702 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.500 7.858 -11.008 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.772 8.756 -11.356 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.364 7.631 -12.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.608 7.323 -11.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.658 5.933 -11.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.991 6.955 -10.248 1.00 0.00 H new ATOM 361 N LEU A 24 4.246 3.027 -9.765 1.00 0.00 N ATOM 362 CA LEU A 24 5.317 2.687 -8.851 1.00 0.00 C ATOM 363 C LEU A 24 6.507 1.969 -9.479 1.00 0.00 C ATOM 364 O LEU A 24 7.642 2.205 -9.075 1.00 0.00 O ATOM 365 CB LEU A 24 4.740 1.797 -7.757 1.00 0.00 C ATOM 366 CG LEU A 24 4.088 2.640 -6.654 1.00 0.00 C ATOM 367 CD1 LEU A 24 2.686 3.136 -6.981 1.00 0.00 C ATOM 368 CD2 LEU A 24 3.945 1.790 -5.406 1.00 0.00 C ATOM 0 H LEU A 24 3.384 2.510 -9.591 1.00 0.00 H new ATOM 0 HA LEU A 24 5.707 3.633 -8.476 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.003 1.118 -8.186 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.530 1.180 -7.330 1.00 0.00 H new ATOM 0 HG LEU A 24 4.739 3.506 -6.531 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.303 3.722 -6.146 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.719 3.758 -7.876 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.030 2.283 -7.156 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.482 2.380 -4.615 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.321 0.924 -5.625 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.929 1.454 -5.080 1.00 0.00 H new ATOM 380 N GLY A 25 6.256 1.019 -10.376 1.00 0.00 N ATOM 381 CA GLY A 25 7.332 0.286 -11.012 1.00 0.00 C ATOM 382 C GLY A 25 8.066 -0.694 -10.089 1.00 0.00 C ATOM 383 O GLY A 25 9.283 -0.815 -10.177 1.00 0.00 O ATOM 0 H GLY A 25 5.320 0.744 -10.674 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.927 -0.267 -11.859 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.053 0.999 -11.412 1.00 0.00 H new ATOM 387 N CYS A 26 7.327 -1.397 -9.222 1.00 0.00 N ATOM 388 CA CYS A 26 7.815 -2.426 -8.293 1.00 0.00 C ATOM 389 C CYS A 26 8.697 -1.842 -7.183 1.00 0.00 C ATOM 390 O CYS A 26 8.328 -1.892 -6.007 1.00 0.00 O ATOM 391 CB CYS A 26 8.499 -3.613 -8.956 1.00 0.00 C ATOM 392 SG CYS A 26 7.749 -4.256 -10.485 1.00 0.00 S ATOM 0 H CYS A 26 6.320 -1.257 -9.145 1.00 0.00 H new ATOM 0 HA CYS A 26 6.905 -2.822 -7.841 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.528 -3.330 -9.177 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.541 -4.427 -8.232 1.00 0.00 H new ATOM 397 N ASP A 27 9.858 -1.299 -7.557 1.00 0.00 N ATOM 398 CA ASP A 27 10.913 -0.849 -6.656 1.00 0.00 C ATOM 399 C ASP A 27 10.376 0.082 -5.573 1.00 0.00 C ATOM 400 O ASP A 27 10.833 0.053 -4.436 1.00 0.00 O ATOM 401 CB ASP A 27 12.026 -0.141 -7.445 1.00 0.00 C ATOM 402 CG ASP A 27 12.831 -1.071 -8.344 1.00 0.00 C ATOM 403 OD1 ASP A 27 13.123 -2.199 -7.892 1.00 0.00 O ATOM 404 OD2 ASP A 27 13.161 -0.627 -9.464 1.00 0.00 O ATOM 0 H ASP A 27 10.095 -1.156 -8.539 1.00 0.00 H new ATOM 0 HA ASP A 27 11.321 -1.734 -6.167 1.00 0.00 H new ATOM 0 HB2 ASP A 27 11.582 0.645 -8.056 1.00 0.00 H new ATOM 0 HB3 ASP A 27 12.703 0.346 -6.743 1.00 0.00 H new ATOM 409 N ALA A 28 9.391 0.913 -5.921 1.00 0.00 N ATOM 410 CA ALA A 28 8.823 1.883 -4.999 1.00 0.00 C ATOM 411 C ALA A 28 8.168 1.237 -3.770 1.00 0.00 C ATOM 412 O ALA A 28 7.975 1.920 -2.767 1.00 0.00 O ATOM 413 CB ALA A 28 7.834 2.764 -5.754 1.00 0.00 C ATOM 0 H ALA A 28 8.969 0.928 -6.850 1.00 0.00 H new ATOM 0 HA ALA A 28 9.639 2.491 -4.607 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.402 3.495 -5.070 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.351 3.283 -6.561 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.040 2.145 -6.171 1.00 0.00 H new ATOM 419 N CYS A 29 7.804 -0.051 -3.848 1.00 0.00 N ATOM 420 CA CYS A 29 7.384 -0.842 -2.692 1.00 0.00 C ATOM 421 C CYS A 29 8.484 -1.834 -2.311 1.00 0.00 C ATOM 422 O CYS A 29 8.750 -2.038 -1.129 1.00 0.00 O ATOM 423 CB CYS A 29 6.099 -1.578 -2.974 1.00 0.00 C ATOM 424 SG CYS A 29 4.692 -0.438 -3.102 1.00 0.00 S ATOM 0 H CYS A 29 7.794 -0.573 -4.724 1.00 0.00 H new ATOM 0 HA CYS A 29 7.208 -0.161 -1.859 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.198 -2.141 -3.902 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.911 -2.301 -2.180 1.00 0.00 H new ATOM 429 N HIS A 30 9.083 -2.492 -3.310 1.00 0.00 N ATOM 430 CA HIS A 30 10.076 -3.534 -3.134 1.00 0.00 C ATOM 431 C HIS A 30 11.493 -2.985 -3.354 1.00 0.00 C ATOM 432 O HIS A 30 11.966 -2.163 -2.576 1.00 0.00 O ATOM 433 CB HIS A 30 9.717 -4.670 -4.100 1.00 0.00 C ATOM 434 CG HIS A 30 8.411 -5.346 -3.805 1.00 0.00 C ATOM 435 ND1 HIS A 30 8.171 -6.216 -2.767 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.328 -5.372 -4.636 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.957 -6.750 -2.973 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.408 -6.278 -4.103 1.00 0.00 N ATOM 0 H HIS A 30 8.877 -2.301 -4.290 1.00 0.00 H new ATOM 0 HA HIS A 30 10.071 -3.917 -2.113 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.685 -4.271 -5.114 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.512 -5.416 -4.076 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.797 -6.417 -1.988 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.205 -4.796 -5.541 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.484 -7.465 -2.316 1.00 0.00 H new ATOM 446 N GLU A 31 12.158 -3.499 -4.392 1.00 0.00 N ATOM 447 CA GLU A 31 13.507 -3.290 -4.890 1.00 0.00 C ATOM 448 C GLU A 31 13.654 -4.380 -5.970 1.00 0.00 C ATOM 449 O GLU A 31 12.733 -5.186 -6.144 1.00 0.00 O ATOM 450 CB GLU A 31 14.559 -3.390 -3.765 1.00 0.00 C ATOM 451 CG GLU A 31 15.983 -3.013 -4.208 1.00 0.00 C ATOM 452 CD GLU A 31 16.887 -2.748 -3.011 1.00 0.00 C ATOM 453 OE1 GLU A 31 17.064 -3.701 -2.223 1.00 0.00 O ATOM 454 OE2 GLU A 31 17.386 -1.607 -2.912 1.00 0.00 O ATOM 0 H GLU A 31 11.680 -4.175 -4.988 1.00 0.00 H new ATOM 0 HA GLU A 31 13.672 -2.291 -5.295 1.00 0.00 H new ATOM 0 HB2 GLU A 31 14.261 -2.739 -2.943 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.567 -4.409 -3.378 1.00 0.00 H new ATOM 0 HG2 GLU A 31 16.403 -3.818 -4.811 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.946 -2.126 -4.841 1.00 0.00 H new ATOM 461 N GLY A 32 14.798 -4.445 -6.655 1.00 0.00 N ATOM 462 CA GLY A 32 15.065 -5.363 -7.759 1.00 0.00 C ATOM 463 C GLY A 32 14.558 -6.793 -7.537 1.00 0.00 C ATOM 464 O GLY A 32 14.055 -7.418 -8.470 1.00 0.00 O ATOM 0 H GLY A 32 15.590 -3.837 -6.447 1.00 0.00 H new ATOM 0 HA2 GLY A 32 14.606 -4.965 -8.664 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.140 -5.396 -7.935 1.00 0.00 H new ATOM 468 N THR A 33 14.697 -7.317 -6.315 1.00 0.00 N ATOM 469 CA THR A 33 14.246 -8.652 -5.937 1.00 0.00 C ATOM 470 C THR A 33 13.032 -8.533 -5.003 1.00 0.00 C ATOM 471 O THR A 33 13.219 -8.420 -3.791 1.00 0.00 O ATOM 472 CB THR A 33 15.408 -9.402 -5.265 1.00 0.00 C ATOM 473 OG1 THR A 33 16.546 -9.346 -6.103 1.00 0.00 O ATOM 474 CG2 THR A 33 15.059 -10.874 -5.021 1.00 0.00 C ATOM 0 H THR A 33 15.137 -6.810 -5.547 1.00 0.00 H new ATOM 0 HA THR A 33 13.939 -9.217 -6.817 1.00 0.00 H new ATOM 0 HB THR A 33 15.605 -8.924 -4.305 1.00 0.00 H new ATOM 0 HG1 THR A 33 17.290 -9.822 -5.677 1.00 0.00 H new ATOM 0 HG21 THR A 33 15.903 -11.374 -4.545 1.00 0.00 H new ATOM 0 HG22 THR A 33 14.186 -10.938 -4.372 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.840 -11.359 -5.973 1.00 0.00 H new ATOM 482 N PRO A 34 11.791 -8.558 -5.518 1.00 0.00 N ATOM 483 CA PRO A 34 10.606 -8.489 -4.681 1.00 0.00 C ATOM 484 C PRO A 34 10.335 -9.845 -4.020 1.00 0.00 C ATOM 485 O PRO A 34 10.877 -10.871 -4.431 1.00 0.00 O ATOM 486 CB PRO A 34 9.483 -8.084 -5.634 1.00 0.00 C ATOM 487 CG PRO A 34 9.894 -8.764 -6.937 1.00 0.00 C ATOM 488 CD PRO A 34 11.419 -8.633 -6.921 1.00 0.00 C ATOM 0 HA PRO A 34 10.708 -7.778 -3.861 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.510 -8.430 -5.285 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.415 -7.002 -5.745 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.578 -9.807 -6.966 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.455 -8.273 -7.806 1.00 0.00 H new ATOM 0 HD2 PRO A 34 11.891 -9.487 -7.406 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.741 -7.742 -7.460 1.00 0.00 H new ATOM 496 N ALA A 35 9.479 -9.848 -2.995 1.00 0.00 N ATOM 497 CA ALA A 35 9.113 -11.019 -2.214 1.00 0.00 C ATOM 498 C ALA A 35 7.879 -10.651 -1.390 1.00 0.00 C ATOM 499 O ALA A 35 7.420 -9.511 -1.455 1.00 0.00 O ATOM 500 CB ALA A 35 10.281 -11.427 -1.306 1.00 0.00 C ATOM 0 H ALA A 35 9.008 -9.000 -2.679 1.00 0.00 H new ATOM 0 HA ALA A 35 8.889 -11.868 -2.860 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.000 -12.305 -0.724 1.00 0.00 H new ATOM 0 HB2 ALA A 35 11.153 -11.661 -1.917 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.521 -10.606 -0.631 1.00 0.00 H new ATOM 506 N LYS A 36 7.337 -11.593 -0.611 1.00 0.00 N ATOM 507 CA LYS A 36 6.207 -11.303 0.258 1.00 0.00 C ATOM 508 C LYS A 36 6.611 -10.311 1.358 1.00 0.00 C ATOM 509 O LYS A 36 7.310 -10.675 2.300 1.00 0.00 O ATOM 510 CB LYS A 36 5.555 -12.600 0.773 1.00 0.00 C ATOM 511 CG LYS A 36 6.422 -13.432 1.733 1.00 0.00 C ATOM 512 CD LYS A 36 5.970 -13.292 3.199 1.00 0.00 C ATOM 513 CE LYS A 36 4.682 -14.057 3.547 1.00 0.00 C ATOM 514 NZ LYS A 36 4.866 -15.523 3.538 1.00 0.00 N ATOM 0 H LYS A 36 7.666 -12.558 -0.569 1.00 0.00 H new ATOM 0 HA LYS A 36 5.427 -10.803 -0.316 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.624 -12.344 1.279 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.292 -13.220 -0.084 1.00 0.00 H new ATOM 0 HG2 LYS A 36 6.380 -14.481 1.441 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.462 -13.118 1.644 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.772 -13.643 3.848 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.820 -12.235 3.420 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.335 -13.745 4.532 1.00 0.00 H new ATOM 0 HE3 LYS A 36 3.902 -13.789 2.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.976 -15.986 3.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.138 -15.833 2.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.614 -15.783 4.212 1.00 0.00 H new ATOM 528 N ILE A 37 6.182 -9.052 1.240 1.00 0.00 N ATOM 529 CA ILE A 37 6.295 -8.097 2.334 1.00 0.00 C ATOM 530 C ILE A 37 5.366 -8.570 3.458 1.00 0.00 C ATOM 531 O ILE A 37 4.305 -9.131 3.191 1.00 0.00 O ATOM 532 CB ILE A 37 5.960 -6.675 1.837 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.999 -6.229 0.787 1.00 0.00 C ATOM 534 CG2 ILE A 37 5.911 -5.670 3.000 1.00 0.00 C ATOM 535 CD1 ILE A 37 6.645 -4.907 0.095 1.00 0.00 C ATOM 0 H ILE A 37 5.753 -8.674 0.395 1.00 0.00 H new ATOM 0 HA ILE A 37 7.314 -8.049 2.719 1.00 0.00 H new ATOM 0 HB ILE A 37 4.971 -6.699 1.379 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.971 -6.128 1.270 1.00 0.00 H new ATOM 0 HG13 ILE A 37 7.098 -7.009 0.032 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.673 -4.679 2.614 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.145 -5.976 3.713 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.880 -5.642 3.498 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.420 -4.657 -0.629 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.688 -5.009 -0.418 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.575 -4.114 0.840 1.00 0.00 H new ATOM 547 N ALA A 38 5.770 -8.367 4.713 1.00 0.00 N ATOM 548 CA ALA A 38 4.967 -8.721 5.875 1.00 0.00 C ATOM 549 C ALA A 38 4.011 -7.570 6.192 1.00 0.00 C ATOM 550 O ALA A 38 4.450 -6.524 6.666 1.00 0.00 O ATOM 551 CB ALA A 38 5.888 -9.021 7.062 1.00 0.00 C ATOM 0 H ALA A 38 6.670 -7.949 4.949 1.00 0.00 H new ATOM 0 HA ALA A 38 4.378 -9.615 5.669 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.286 -9.286 7.931 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.547 -9.852 6.810 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.487 -8.139 7.290 1.00 0.00 H new ATOM 557 N ILE A 39 2.719 -7.753 5.915 1.00 0.00 N ATOM 558 CA ILE A 39 1.675 -6.780 6.198 1.00 0.00 C ATOM 559 C ILE A 39 0.754 -7.313 7.299 1.00 0.00 C ATOM 560 O ILE A 39 0.587 -8.522 7.440 1.00 0.00 O ATOM 561 CB ILE A 39 0.920 -6.466 4.897 1.00 0.00 C ATOM 562 CG1 ILE A 39 1.847 -5.853 3.833 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.279 -5.545 5.139 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.433 -4.481 4.191 1.00 0.00 C ATOM 0 H ILE A 39 2.366 -8.604 5.477 1.00 0.00 H new ATOM 0 HA ILE A 39 2.105 -5.849 6.567 1.00 0.00 H new ATOM 0 HB ILE A 39 0.548 -7.419 4.522 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.669 -6.545 3.648 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.292 -5.761 2.900 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.784 -5.349 4.193 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.973 -6.025 5.828 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.066 -4.604 5.568 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.072 -4.135 3.378 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.623 -3.768 4.345 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.021 -4.564 5.105 1.00 0.00 H new ATOM 576 N ASP A 40 0.202 -6.381 8.084 1.00 0.00 N ATOM 577 CA ASP A 40 -0.645 -6.587 9.254 1.00 0.00 C ATOM 578 C ASP A 40 -0.942 -5.201 9.820 1.00 0.00 C ATOM 579 O ASP A 40 -2.049 -4.672 9.740 1.00 0.00 O ATOM 580 CB ASP A 40 0.099 -7.438 10.304 1.00 0.00 C ATOM 581 CG ASP A 40 -0.425 -7.215 11.719 1.00 0.00 C ATOM 582 OD1 ASP A 40 -1.655 -7.325 11.902 1.00 0.00 O ATOM 583 OD2 ASP A 40 0.414 -6.878 12.581 1.00 0.00 O ATOM 0 H ASP A 40 0.350 -5.389 7.900 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.563 -7.113 8.990 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.001 -8.493 10.047 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.162 -7.199 10.273 1.00 0.00 H new ATOM 588 N LYS A 41 0.118 -4.603 10.358 1.00 0.00 N ATOM 589 CA LYS A 41 0.122 -3.402 11.159 1.00 0.00 C ATOM 590 C LYS A 41 1.576 -2.923 11.149 1.00 0.00 C ATOM 591 O LYS A 41 2.430 -3.544 10.514 1.00 0.00 O ATOM 592 CB LYS A 41 -0.382 -3.779 12.566 1.00 0.00 C ATOM 593 CG LYS A 41 -0.846 -2.623 13.465 1.00 0.00 C ATOM 594 CD LYS A 41 0.061 -2.504 14.703 1.00 0.00 C ATOM 595 CE LYS A 41 -0.442 -1.466 15.717 1.00 0.00 C ATOM 596 NZ LYS A 41 -1.687 -1.894 16.392 1.00 0.00 N ATOM 0 H LYS A 41 1.058 -4.979 10.231 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.525 -2.605 10.792 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.211 -4.477 12.455 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.417 -4.312 13.082 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.829 -1.689 12.904 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.877 -2.789 13.777 1.00 0.00 H new ATOM 0 HD2 LYS A 41 0.130 -3.476 15.191 1.00 0.00 H new ATOM 0 HD3 LYS A 41 1.068 -2.235 14.384 1.00 0.00 H new ATOM 0 HE2 LYS A 41 0.331 -1.288 16.465 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.616 -0.518 15.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.931 -1.210 17.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.460 -1.940 15.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.547 -2.833 16.817 1.00 0.00 H new ATOM 610 N LYS A 42 1.855 -1.813 11.834 1.00 0.00 N ATOM 611 CA LYS A 42 3.150 -1.152 11.918 1.00 0.00 C ATOM 612 C LYS A 42 3.595 -0.709 10.524 1.00 0.00 C ATOM 613 O LYS A 42 3.412 0.451 10.162 1.00 0.00 O ATOM 614 CB LYS A 42 4.175 -2.038 12.655 1.00 0.00 C ATOM 615 CG LYS A 42 5.541 -1.353 12.814 1.00 0.00 C ATOM 616 CD LYS A 42 6.489 -2.274 13.597 1.00 0.00 C ATOM 617 CE LYS A 42 7.867 -1.640 13.848 1.00 0.00 C ATOM 618 NZ LYS A 42 8.650 -1.452 12.605 1.00 0.00 N ATOM 0 H LYS A 42 1.140 -1.327 12.374 1.00 0.00 H new ATOM 0 HA LYS A 42 3.069 -0.247 12.520 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.785 -2.296 13.640 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.302 -2.972 12.108 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.963 -1.128 11.834 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.425 -0.404 13.337 1.00 0.00 H new ATOM 0 HD2 LYS A 42 6.032 -2.529 14.553 1.00 0.00 H new ATOM 0 HD3 LYS A 42 6.618 -3.206 13.047 1.00 0.00 H new ATOM 0 HE2 LYS A 42 7.734 -0.675 14.337 1.00 0.00 H new ATOM 0 HE3 LYS A 42 8.432 -2.270 14.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 9.568 -1.022 12.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 8.804 -2.374 12.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 8.128 -0.828 11.957 1.00 0.00 H new ATOM 632 N SER A 43 4.138 -1.646 9.751 1.00 0.00 N ATOM 633 CA SER A 43 4.614 -1.441 8.393 1.00 0.00 C ATOM 634 C SER A 43 3.517 -0.753 7.582 1.00 0.00 C ATOM 635 O SER A 43 3.684 0.360 7.088 1.00 0.00 O ATOM 636 CB SER A 43 5.040 -2.789 7.803 1.00 0.00 C ATOM 637 OG SER A 43 6.011 -3.361 8.658 1.00 0.00 O ATOM 0 H SER A 43 4.262 -2.607 10.070 1.00 0.00 H new ATOM 0 HA SER A 43 5.488 -0.791 8.372 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.179 -3.451 7.709 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.449 -2.653 6.802 1.00 0.00 H new ATOM 0 HG SER A 43 6.295 -4.227 8.297 1.00 0.00 H new ATOM 643 N ALA A 44 2.332 -1.369 7.561 1.00 0.00 N ATOM 644 CA ALA A 44 1.134 -0.871 6.890 1.00 0.00 C ATOM 645 C ALA A 44 0.771 0.587 7.213 1.00 0.00 C ATOM 646 O ALA A 44 -0.083 1.171 6.555 1.00 0.00 O ATOM 647 CB ALA A 44 -0.036 -1.771 7.279 1.00 0.00 C ATOM 0 H ALA A 44 2.178 -2.262 8.029 1.00 0.00 H new ATOM 0 HA ALA A 44 1.345 -0.892 5.821 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.944 -1.419 6.790 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.172 -2.794 6.966 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.172 -1.743 8.360 1.00 0.00 H new ATOM 653 N HIS A 45 1.367 1.167 8.253 1.00 0.00 N ATOM 654 CA HIS A 45 1.058 2.479 8.778 1.00 0.00 C ATOM 655 C HIS A 45 2.265 3.410 8.816 1.00 0.00 C ATOM 656 O HIS A 45 2.086 4.608 9.058 1.00 0.00 O ATOM 657 CB HIS A 45 0.526 2.260 10.190 1.00 0.00 C ATOM 658 CG HIS A 45 -0.811 1.564 10.200 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.249 0.679 11.152 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.779 1.643 9.235 1.00 0.00 C ATOM 661 CE1 HIS A 45 -2.464 0.247 10.773 1.00 0.00 C ATOM 662 NE2 HIS A 45 -2.836 0.815 9.611 1.00 0.00 N ATOM 0 H HIS A 45 2.114 0.705 8.772 1.00 0.00 H new ATOM 0 HA HIS A 45 0.332 2.966 8.127 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.244 1.669 10.758 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.435 3.222 10.694 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -0.745 0.400 11.994 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.732 2.243 8.338 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.062 -0.461 11.327 1.00 0.00 H new ATOM 670 N LYS A 46 3.471 2.886 8.625 1.00 0.00 N ATOM 671 CA LYS A 46 4.713 3.632 8.662 1.00 0.00 C ATOM 672 C LYS A 46 5.735 2.727 7.989 1.00 0.00 C ATOM 673 O LYS A 46 5.786 1.546 8.311 1.00 0.00 O ATOM 674 CB LYS A 46 5.215 3.922 10.087 1.00 0.00 C ATOM 675 CG LYS A 46 4.192 4.046 11.224 1.00 0.00 C ATOM 676 CD LYS A 46 4.948 4.247 12.549 1.00 0.00 C ATOM 677 CE LYS A 46 4.094 3.962 13.794 1.00 0.00 C ATOM 678 NZ LYS A 46 2.941 4.875 13.923 1.00 0.00 N ATOM 0 H LYS A 46 3.610 1.894 8.434 1.00 0.00 H new ATOM 0 HA LYS A 46 4.565 4.599 8.181 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.914 3.130 10.358 1.00 0.00 H new ATOM 0 HB3 LYS A 46 5.784 4.851 10.053 1.00 0.00 H new ATOM 0 HG2 LYS A 46 3.523 4.886 11.040 1.00 0.00 H new ATOM 0 HG3 LYS A 46 3.573 3.150 11.274 1.00 0.00 H new ATOM 0 HD2 LYS A 46 5.822 3.596 12.561 1.00 0.00 H new ATOM 0 HD3 LYS A 46 5.314 5.273 12.597 1.00 0.00 H new ATOM 0 HE2 LYS A 46 3.734 2.934 13.753 1.00 0.00 H new ATOM 0 HE3 LYS A 46 4.718 4.046 14.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 2.403 4.635 14.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 3.281 5.856 13.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 2.327 4.778 13.090 1.00 0.00 H new ATOM 692 N ASP A 47 6.541 3.276 7.093 1.00 0.00 N ATOM 693 CA ASP A 47 7.466 2.496 6.279 1.00 0.00 C ATOM 694 C ASP A 47 6.729 1.373 5.517 1.00 0.00 C ATOM 695 O ASP A 47 7.174 0.229 5.464 1.00 0.00 O ATOM 696 CB ASP A 47 8.626 1.997 7.157 1.00 0.00 C ATOM 697 CG ASP A 47 9.755 1.376 6.350 1.00 0.00 C ATOM 698 OD1 ASP A 47 9.988 1.869 5.226 1.00 0.00 O ATOM 699 OD2 ASP A 47 10.396 0.457 6.905 1.00 0.00 O ATOM 0 H ASP A 47 6.573 4.279 6.908 1.00 0.00 H new ATOM 0 HA ASP A 47 7.902 3.126 5.504 1.00 0.00 H new ATOM 0 HB2 ASP A 47 9.019 2.830 7.740 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.247 1.262 7.867 1.00 0.00 H new ATOM 704 N ALA A 48 5.584 1.725 4.913 1.00 0.00 N ATOM 705 CA ALA A 48 4.930 0.962 3.851 1.00 0.00 C ATOM 706 C ALA A 48 3.866 1.832 3.176 1.00 0.00 C ATOM 707 O ALA A 48 4.112 2.361 2.095 1.00 0.00 O ATOM 708 CB ALA A 48 4.343 -0.386 4.310 1.00 0.00 C ATOM 0 H ALA A 48 5.076 2.574 5.161 1.00 0.00 H new ATOM 0 HA ALA A 48 5.705 0.697 3.132 1.00 0.00 H new ATOM 0 HB1 ALA A 48 3.877 -0.887 3.462 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.140 -1.013 4.709 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.596 -0.213 5.085 1.00 0.00 H new ATOM 714 N CYS A 49 2.687 1.987 3.798 1.00 0.00 N ATOM 715 CA CYS A 49 1.565 2.655 3.144 1.00 0.00 C ATOM 716 C CYS A 49 1.630 4.170 3.375 1.00 0.00 C ATOM 717 O CYS A 49 1.943 4.910 2.440 1.00 0.00 O ATOM 718 CB CYS A 49 0.217 2.055 3.475 1.00 0.00 C ATOM 719 SG CYS A 49 0.101 0.232 3.479 1.00 0.00 S ATOM 0 H CYS A 49 2.492 1.660 4.744 1.00 0.00 H new ATOM 0 HA CYS A 49 1.671 2.480 2.073 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.082 2.416 4.459 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.510 2.439 2.760 1.00 0.00 H new ATOM 724 N LYS A 50 1.379 4.663 4.605 1.00 0.00 N ATOM 725 CA LYS A 50 1.540 6.082 4.922 1.00 0.00 C ATOM 726 C LYS A 50 3.009 6.539 4.932 1.00 0.00 C ATOM 727 O LYS A 50 3.522 6.977 5.963 1.00 0.00 O ATOM 728 CB LYS A 50 0.928 6.390 6.290 1.00 0.00 C ATOM 729 CG LYS A 50 -0.565 6.092 6.416 1.00 0.00 C ATOM 730 CD LYS A 50 -1.206 6.924 7.541 1.00 0.00 C ATOM 731 CE LYS A 50 -0.732 6.610 8.971 1.00 0.00 C ATOM 732 NZ LYS A 50 0.700 6.886 9.203 1.00 0.00 N ATOM 0 H LYS A 50 1.064 4.093 5.390 1.00 0.00 H new ATOM 0 HA LYS A 50 1.026 6.628 4.131 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.462 5.816 7.047 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.092 7.444 6.515 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -1.063 6.309 5.471 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.711 5.031 6.617 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -1.014 7.978 7.340 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -2.286 6.783 7.499 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.323 7.195 9.675 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.928 5.560 9.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.836 7.213 10.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.250 6.017 9.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.023 7.622 8.543 1.00 0.00 H new ATOM 746 N THR A 51 3.665 6.518 3.777 1.00 0.00 N ATOM 747 CA THR A 51 4.881 7.269 3.524 1.00 0.00 C ATOM 748 C THR A 51 4.742 7.835 2.113 1.00 0.00 C ATOM 749 O THR A 51 4.511 9.031 1.947 1.00 0.00 O ATOM 750 CB THR A 51 6.134 6.421 3.825 1.00 0.00 C ATOM 751 OG1 THR A 51 7.305 7.192 3.657 1.00 0.00 O ATOM 752 CG2 THR A 51 6.269 5.098 3.058 1.00 0.00 C ATOM 0 H THR A 51 3.357 5.966 2.977 1.00 0.00 H new ATOM 0 HA THR A 51 5.023 8.114 4.197 1.00 0.00 H new ATOM 0 HB THR A 51 6.000 6.122 4.865 1.00 0.00 H new ATOM 0 HG1 THR A 51 8.091 6.640 3.853 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.189 4.596 3.357 1.00 0.00 H new ATOM 0 HG22 THR A 51 5.416 4.458 3.284 1.00 0.00 H new ATOM 0 HG23 THR A 51 6.298 5.300 1.987 1.00 0.00 H new ATOM 760 N CYS A 52 4.747 6.958 1.110 1.00 0.00 N ATOM 761 CA CYS A 52 4.522 7.311 -0.281 1.00 0.00 C ATOM 762 C CYS A 52 3.208 8.066 -0.449 1.00 0.00 C ATOM 763 O CYS A 52 3.182 9.138 -1.051 1.00 0.00 O ATOM 764 CB CYS A 52 4.495 6.046 -1.078 1.00 0.00 C ATOM 765 SG CYS A 52 4.052 6.430 -2.793 1.00 0.00 S ATOM 0 H CYS A 52 4.912 5.961 1.251 1.00 0.00 H new ATOM 0 HA CYS A 52 5.321 7.966 -0.628 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.469 5.559 -1.042 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.774 5.349 -0.651 1.00 0.00 H new ATOM 770 N HIS A 53 2.133 7.521 0.134 1.00 0.00 N ATOM 771 CA HIS A 53 0.800 8.108 0.095 1.00 0.00 C ATOM 772 C HIS A 53 0.804 9.602 0.447 1.00 0.00 C ATOM 773 O HIS A 53 -0.022 10.339 -0.080 1.00 0.00 O ATOM 774 CB HIS A 53 -0.157 7.320 1.008 1.00 0.00 C ATOM 775 CG HIS A 53 -0.908 6.208 0.308 1.00 0.00 C ATOM 776 ND1 HIS A 53 -2.278 6.071 0.242 1.00 0.00 N ATOM 777 CD2 HIS A 53 -0.367 5.244 -0.503 1.00 0.00 C ATOM 778 CE1 HIS A 53 -2.547 5.059 -0.594 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.420 4.516 -1.085 1.00 0.00 N ATOM 0 H HIS A 53 2.172 6.644 0.654 1.00 0.00 H new ATOM 0 HA HIS A 53 0.442 8.037 -0.932 1.00 0.00 H new ATOM 0 HB2 HIS A 53 0.414 6.894 1.833 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -0.878 8.012 1.443 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -2.964 6.638 0.740 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.687 5.073 -0.667 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.543 4.722 -0.842 1.00 0.00 H new ATOM 787 N LYS A 54 1.710 10.072 1.314 1.00 0.00 N ATOM 788 CA LYS A 54 1.788 11.500 1.605 1.00 0.00 C ATOM 789 C LYS A 54 2.055 12.294 0.323 1.00 0.00 C ATOM 790 O LYS A 54 1.414 13.309 0.060 1.00 0.00 O ATOM 791 CB LYS A 54 2.903 11.793 2.613 1.00 0.00 C ATOM 792 CG LYS A 54 2.717 11.084 3.959 1.00 0.00 C ATOM 793 CD LYS A 54 3.857 11.537 4.880 1.00 0.00 C ATOM 794 CE LYS A 54 3.765 10.893 6.268 1.00 0.00 C ATOM 795 NZ LYS A 54 4.849 11.369 7.153 1.00 0.00 N ATOM 0 H LYS A 54 2.385 9.494 1.815 1.00 0.00 H new ATOM 0 HA LYS A 54 0.832 11.803 2.031 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.858 11.492 2.183 1.00 0.00 H new ATOM 0 HB3 LYS A 54 2.954 12.868 2.783 1.00 0.00 H new ATOM 0 HG2 LYS A 54 1.750 11.335 4.394 1.00 0.00 H new ATOM 0 HG3 LYS A 54 2.737 10.002 3.828 1.00 0.00 H new ATOM 0 HD2 LYS A 54 4.814 11.282 4.425 1.00 0.00 H new ATOM 0 HD3 LYS A 54 3.832 12.622 4.981 1.00 0.00 H new ATOM 0 HE2 LYS A 54 2.799 11.125 6.716 1.00 0.00 H new ATOM 0 HE3 LYS A 54 3.820 9.809 6.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 4.761 10.916 8.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 5.770 11.126 6.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 4.780 12.401 7.262 1.00 0.00 H new ATOM 809 N SER A 55 3.019 11.832 -0.475 1.00 0.00 N ATOM 810 CA SER A 55 3.448 12.499 -1.692 1.00 0.00 C ATOM 811 C SER A 55 2.496 12.133 -2.831 1.00 0.00 C ATOM 812 O SER A 55 2.941 11.650 -3.878 1.00 0.00 O ATOM 813 CB SER A 55 4.894 12.080 -1.994 1.00 0.00 C ATOM 814 OG SER A 55 5.359 12.709 -3.171 1.00 0.00 O ATOM 0 H SER A 55 3.528 10.969 -0.285 1.00 0.00 H new ATOM 0 HA SER A 55 3.422 13.583 -1.576 1.00 0.00 H new ATOM 0 HB2 SER A 55 5.538 12.345 -1.155 1.00 0.00 H new ATOM 0 HB3 SER A 55 4.948 10.997 -2.108 1.00 0.00 H new ATOM 0 HG SER A 55 4.724 12.548 -3.900 1.00 0.00 H new ATOM 820 N ASN A 56 1.188 12.340 -2.643 1.00 0.00 N ATOM 821 CA ASN A 56 0.215 11.963 -3.656 1.00 0.00 C ATOM 822 C ASN A 56 -1.168 12.547 -3.391 1.00 0.00 C ATOM 823 O ASN A 56 -1.330 13.370 -2.493 1.00 0.00 O ATOM 824 CB ASN A 56 0.172 10.433 -3.803 1.00 0.00 C ATOM 825 CG ASN A 56 0.281 10.090 -5.276 1.00 0.00 C ATOM 826 OD1 ASN A 56 -0.714 9.784 -5.917 1.00 0.00 O ATOM 827 ND2 ASN A 56 1.487 10.195 -5.823 1.00 0.00 N ATOM 0 H ASN A 56 0.788 12.763 -1.805 1.00 0.00 H new ATOM 0 HA ASN A 56 0.540 12.394 -4.603 1.00 0.00 H new ATOM 0 HB2 ASN A 56 0.989 9.975 -3.246 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -0.756 10.038 -3.389 1.00 0.00 H new ATOM 0 HD21 ASN A 56 1.612 10.017 -6.820 1.00 0.00 H new ATOM 0 HD22 ASN A 56 2.288 10.453 -5.246 1.00 0.00 H new ATOM 834 N ASN A 57 -2.159 12.118 -4.181 1.00 0.00 N ATOM 835 CA ASN A 57 -3.536 12.602 -4.140 1.00 0.00 C ATOM 836 C ASN A 57 -4.501 11.473 -3.765 1.00 0.00 C ATOM 837 O ASN A 57 -4.197 10.297 -3.942 1.00 0.00 O ATOM 838 CB ASN A 57 -3.911 13.197 -5.506 1.00 0.00 C ATOM 839 CG ASN A 57 -3.753 12.185 -6.642 1.00 0.00 C ATOM 840 OD1 ASN A 57 -2.722 12.170 -7.305 1.00 0.00 O ATOM 841 ND2 ASN A 57 -4.751 11.337 -6.865 1.00 0.00 N ATOM 0 H ASN A 57 -2.015 11.399 -4.890 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.614 13.376 -3.376 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.942 13.549 -5.476 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -3.284 14.066 -5.706 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -4.674 10.643 -7.609 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -5.594 11.380 -6.292 1.00 0.00 H new ATOM 848 N GLY A 58 -5.687 11.838 -3.269 1.00 0.00 N ATOM 849 CA GLY A 58 -6.787 10.910 -3.031 1.00 0.00 C ATOM 850 C GLY A 58 -6.702 10.248 -1.646 1.00 0.00 C ATOM 851 O GLY A 58 -6.571 10.971 -0.653 1.00 0.00 O ATOM 0 H GLY A 58 -5.909 12.802 -3.019 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -7.734 11.442 -3.119 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -6.782 10.139 -3.801 1.00 0.00 H new ATOM 855 N PRO A 59 -6.795 8.908 -1.540 1.00 0.00 N ATOM 856 CA PRO A 59 -6.838 8.160 -0.279 1.00 0.00 C ATOM 857 C PRO A 59 -5.450 8.104 0.354 1.00 0.00 C ATOM 858 O PRO A 59 -4.819 7.058 0.490 1.00 0.00 O ATOM 859 CB PRO A 59 -7.370 6.778 -0.663 1.00 0.00 C ATOM 860 CG PRO A 59 -6.877 6.590 -2.094 1.00 0.00 C ATOM 861 CD PRO A 59 -6.910 8.001 -2.672 1.00 0.00 C ATOM 0 HA PRO A 59 -7.476 8.625 0.473 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -6.985 6.002 -0.001 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.458 6.736 -0.605 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -5.872 6.169 -2.120 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -7.521 5.912 -2.654 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.092 8.152 -3.376 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.837 8.176 -3.218 1.00 0.00 H new ATOM 869 N THR A 60 -4.989 9.273 0.771 1.00 0.00 N ATOM 870 CA THR A 60 -3.643 9.542 1.227 1.00 0.00 C ATOM 871 C THR A 60 -3.667 9.863 2.714 1.00 0.00 C ATOM 872 O THR A 60 -2.895 10.675 3.218 1.00 0.00 O ATOM 873 CB THR A 60 -3.131 10.706 0.381 1.00 0.00 C ATOM 874 OG1 THR A 60 -4.099 11.744 0.329 1.00 0.00 O ATOM 875 CG2 THR A 60 -2.861 10.203 -1.037 1.00 0.00 C ATOM 0 H THR A 60 -5.581 10.103 0.800 1.00 0.00 H new ATOM 0 HA THR A 60 -2.978 8.686 1.109 1.00 0.00 H new ATOM 0 HB THR A 60 -2.217 11.098 0.827 1.00 0.00 H new ATOM 0 HG1 THR A 60 -4.889 11.430 -0.159 1.00 0.00 H new ATOM 0 HG21 THR A 60 -2.495 11.026 -1.651 1.00 0.00 H new ATOM 0 HG22 THR A 60 -2.112 9.412 -1.006 1.00 0.00 H new ATOM 0 HG23 THR A 60 -3.784 9.812 -1.466 1.00 0.00 H new ATOM 883 N LYS A 61 -4.597 9.222 3.416 1.00 0.00 N ATOM 884 CA LYS A 61 -4.955 9.555 4.771 1.00 0.00 C ATOM 885 C LYS A 61 -5.617 8.336 5.393 1.00 0.00 C ATOM 886 O LYS A 61 -5.740 7.289 4.759 1.00 0.00 O ATOM 887 CB LYS A 61 -5.838 10.810 4.784 1.00 0.00 C ATOM 888 CG LYS A 61 -7.251 10.437 4.349 1.00 0.00 C ATOM 889 CD LYS A 61 -8.078 11.632 3.867 1.00 0.00 C ATOM 890 CE LYS A 61 -7.736 11.961 2.405 1.00 0.00 C ATOM 891 NZ LYS A 61 -8.572 13.055 1.875 1.00 0.00 N ATOM 0 H LYS A 61 -5.130 8.438 3.039 1.00 0.00 H new ATOM 0 HA LYS A 61 -4.080 9.802 5.372 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -5.856 11.246 5.783 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -5.426 11.565 4.114 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -7.193 9.699 3.549 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -7.766 9.962 5.184 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -9.141 11.408 3.958 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -7.880 12.498 4.498 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -6.685 12.240 2.332 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -7.872 11.070 1.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -8.309 13.245 0.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -9.574 12.779 1.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -8.423 13.913 2.444 1.00 0.00 H new ATOM 905 N CYS A 62 -6.052 8.510 6.632 1.00 0.00 N ATOM 906 CA CYS A 62 -6.664 7.485 7.445 1.00 0.00 C ATOM 907 C CYS A 62 -7.977 7.009 6.823 1.00 0.00 C ATOM 908 O CYS A 62 -8.082 5.865 6.381 1.00 0.00 O ATOM 909 CB CYS A 62 -6.801 8.092 8.818 1.00 0.00 C ATOM 910 SG CYS A 62 -6.899 6.835 10.115 1.00 0.00 S ATOM 0 H CYS A 62 -5.983 9.407 7.112 1.00 0.00 H new ATOM 0 HA CYS A 62 -6.067 6.576 7.512 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -5.950 8.745 9.011 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.695 8.715 8.850 1.00 0.00 H new ATOM 915 N GLY A 63 -8.937 7.925 6.681 1.00 0.00 N ATOM 916 CA GLY A 63 -10.088 7.736 5.813 1.00 0.00 C ATOM 917 C GLY A 63 -9.633 7.830 4.359 1.00 0.00 C ATOM 918 O GLY A 63 -9.909 8.821 3.682 1.00 0.00 O ATOM 0 H GLY A 63 -8.933 8.821 7.169 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.547 6.766 6.002 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -10.845 8.493 6.021 1.00 0.00 H new ATOM 922 N GLY A 64 -8.882 6.826 3.905 1.00 0.00 N ATOM 923 CA GLY A 64 -8.389 6.715 2.544 1.00 0.00 C ATOM 924 C GLY A 64 -8.600 5.284 2.060 1.00 0.00 C ATOM 925 O GLY A 64 -9.635 4.969 1.481 1.00 0.00 O ATOM 0 H GLY A 64 -8.595 6.047 4.497 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -8.915 7.415 1.894 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.331 6.975 2.503 1.00 0.00 H new ATOM 929 N CYS A 65 -7.610 4.420 2.293 1.00 0.00 N ATOM 930 CA CYS A 65 -7.640 3.028 1.856 1.00 0.00 C ATOM 931 C CYS A 65 -8.632 2.207 2.692 1.00 0.00 C ATOM 932 O CYS A 65 -9.305 1.335 2.150 1.00 0.00 O ATOM 933 CB CYS A 65 -6.241 2.464 1.876 1.00 0.00 C ATOM 934 SG CYS A 65 -5.661 2.374 3.584 1.00 0.00 S ATOM 0 H CYS A 65 -6.759 4.672 2.795 1.00 0.00 H new ATOM 0 HA CYS A 65 -8.002 2.974 0.829 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -6.229 1.473 1.423 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -5.574 3.092 1.286 1.00 0.00 H new ATOM 939 N HIS A 66 -8.751 2.503 3.993 1.00 0.00 N ATOM 940 CA HIS A 66 -9.746 1.887 4.859 1.00 0.00 C ATOM 941 C HIS A 66 -11.120 2.467 4.528 1.00 0.00 C ATOM 942 O HIS A 66 -11.497 3.505 5.075 1.00 0.00 O ATOM 943 CB HIS A 66 -9.386 2.113 6.337 1.00 0.00 C ATOM 944 CG HIS A 66 -8.225 1.278 6.806 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.199 -0.094 6.865 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.076 1.743 7.380 1.00 0.00 C ATOM 947 CE1 HIS A 66 -7.050 -0.448 7.464 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.325 0.638 7.797 1.00 0.00 N ATOM 0 H HIS A 66 -8.154 3.180 4.469 1.00 0.00 H new ATOM 0 HA HIS A 66 -9.767 0.810 4.690 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.150 3.166 6.488 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.257 1.889 6.953 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -8.919 -0.727 6.518 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -6.796 2.780 7.492 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.748 -1.467 7.653 1.00 0.00 H new ATOM 956 N ILE A 67 -11.868 1.830 3.622 1.00 0.00 N ATOM 957 CA ILE A 67 -13.085 2.379 3.074 1.00 0.00 C ATOM 958 C ILE A 67 -14.287 2.217 4.025 1.00 0.00 C ATOM 959 O ILE A 67 -15.275 1.571 3.681 1.00 0.00 O ATOM 960 CB ILE A 67 -13.265 1.825 1.644 1.00 0.00 C ATOM 961 CG1 ILE A 67 -14.508 2.436 1.006 1.00 0.00 C ATOM 962 CG2 ILE A 67 -13.308 0.292 1.560 1.00 0.00 C ATOM 963 CD1 ILE A 67 -14.429 2.519 -0.520 1.00 0.00 C ATOM 0 H ILE A 67 -11.632 0.909 3.253 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.017 3.463 2.983 1.00 0.00 H new ATOM 0 HB ILE A 67 -12.374 2.118 1.088 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -15.379 1.844 1.286 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -14.660 3.437 1.410 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -13.437 -0.012 0.521 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -12.375 -0.120 1.946 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -14.143 -0.082 2.153 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -15.346 2.963 -0.908 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -13.577 3.135 -0.807 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -14.308 1.518 -0.933 1.00 0.00 H new ATOM 975 N LYS A 68 -14.221 2.904 5.172 1.00 0.00 N ATOM 976 CA LYS A 68 -15.355 3.217 6.043 1.00 0.00 C ATOM 977 C LYS A 68 -15.926 1.996 6.788 1.00 0.00 C ATOM 978 O LYS A 68 -15.530 0.856 6.467 1.00 0.00 O ATOM 979 CB LYS A 68 -16.390 4.040 5.242 1.00 0.00 C ATOM 980 CG LYS A 68 -17.618 4.489 6.043 1.00 0.00 C ATOM 981 CD LYS A 68 -18.765 3.484 5.854 1.00 0.00 C ATOM 982 CE LYS A 68 -19.821 3.663 6.950 1.00 0.00 C ATOM 983 NZ LYS A 68 -20.814 2.572 6.916 1.00 0.00 N ATOM 984 OXT LYS A 68 -16.757 2.224 7.698 1.00 0.00 O ATOM 0 H LYS A 68 -13.339 3.271 5.531 1.00 0.00 H new ATOM 0 HA LYS A 68 -15.007 3.839 6.868 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -15.896 4.923 4.837 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -16.726 3.446 4.392 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -17.364 4.569 7.100 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -17.934 5.480 5.716 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -19.222 3.624 4.874 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -18.374 2.467 5.880 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -19.336 3.687 7.926 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -20.325 4.621 6.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -21.517 2.719 7.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -21.292 2.566 5.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -20.334 1.661 7.063 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.692 -6.774 -4.870 1.00 0.00 FE HETATM 1000 CHA HEC A 69 4.178 -9.444 -2.694 1.00 0.00 C HETATM 1001 CHB HEC A 69 6.389 -8.804 -7.079 1.00 0.00 C HETATM 1002 CHC HEC A 69 4.783 -4.177 -7.137 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.404 -4.629 -2.468 1.00 0.00 C HETATM 1004 NA HEC A 69 5.210 -8.751 -4.875 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.879 -9.654 -3.895 1.00 0.00 C HETATM 1006 C2A HEC A 69 5.354 -10.942 -4.339 1.00 0.00 C HETATM 1007 C3A HEC A 69 6.058 -10.753 -5.508 1.00 0.00 C HETATM 1008 C4A HEC A 69 5.906 -9.366 -5.885 1.00 0.00 C HETATM 1009 CMA HEC A 69 6.789 -11.842 -6.264 1.00 0.00 C HETATM 1010 CAA HEC A 69 4.958 -12.278 -3.758 1.00 0.00 C HETATM 1011 CBA HEC A 69 3.476 -12.596 -3.998 1.00 0.00 C HETATM 1012 CGA HEC A 69 3.048 -12.286 -5.431 1.00 0.00 C HETATM 1013 O1A HEC A 69 2.447 -11.211 -5.645 1.00 0.00 O HETATM 1014 O2A HEC A 69 3.320 -13.107 -6.329 1.00 0.00 O HETATM 1015 NB HEC A 69 5.462 -6.530 -6.779 1.00 0.00 N HETATM 1016 C1B HEC A 69 6.130 -7.487 -7.478 1.00 0.00 C HETATM 1017 C2B HEC A 69 6.538 -6.895 -8.737 1.00 0.00 C HETATM 1018 C3B HEC A 69 6.008 -5.621 -8.787 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.374 -5.382 -7.511 1.00 0.00 C HETATM 1020 CMB HEC A 69 7.444 -7.516 -9.778 1.00 0.00 C HETATM 1021 CAB HEC A 69 6.061 -4.646 -9.955 1.00 0.00 C HETATM 1022 CBB HEC A 69 5.201 -5.069 -11.151 1.00 0.00 C HETATM 1023 NC HEC A 69 4.177 -4.777 -4.816 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.298 -3.919 -5.862 1.00 0.00 C HETATM 1025 C2C HEC A 69 3.846 -2.625 -5.421 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.545 -2.731 -4.080 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.693 -4.119 -3.726 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.769 -1.370 -6.251 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.306 -1.601 -3.097 1.00 0.00 C HETATM 1030 CBC HEC A 69 1.958 -0.898 -3.257 1.00 0.00 C HETATM 1031 ND HEC A 69 3.957 -6.991 -2.900 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.501 -5.967 -2.145 1.00 0.00 C HETATM 1033 C2D HEC A 69 3.086 -6.498 -0.880 1.00 0.00 C HETATM 1034 C3D HEC A 69 3.179 -7.870 -0.962 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.821 -8.173 -2.229 1.00 0.00 C HETATM 1036 CMD HEC A 69 2.577 -5.677 0.282 1.00 0.00 C HETATM 1037 CAD HEC A 69 2.549 -8.831 0.020 1.00 0.00 C HETATM 1038 CBD HEC A 69 1.016 -8.753 -0.035 1.00 0.00 C HETATM 1039 CGD HEC A 69 0.348 -9.491 1.115 1.00 0.00 C HETATM 1040 O1D HEC A 69 -0.629 -10.217 0.834 1.00 0.00 O HETATM 1041 O2D HEC A 69 0.809 -9.297 2.260 1.00 0.00 O HETATM 0 HMD3 HEC A 69 3.346 -4.969 0.592 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.683 -5.132 -0.022 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 2.334 -6.337 1.115 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 4.763 -1.115 -6.619 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 3.100 -1.533 -7.096 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.388 -0.552 -5.640 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 8.419 -7.722 -9.336 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 7.003 -8.447 -10.135 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 7.563 -6.827 -10.614 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 7.554 -12.280 -5.623 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 6.081 -12.615 -6.564 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 7.259 -11.417 -7.151 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 0.709 -7.707 -0.017 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 0.669 -9.171 -0.980 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 1.888 -0.469 -4.257 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.153 -1.618 -3.114 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 1.871 -0.105 -2.515 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.542 -6.036 -11.521 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 4.159 -5.146 -10.841 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 5.289 -4.326 -11.944 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 3.292 -13.649 -3.785 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 2.865 -12.019 -3.304 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 2.873 -9.848 -0.203 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 2.892 -8.601 1.029 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 5.573 -13.062 -4.201 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 5.160 -12.281 -2.687 1.00 0.00 H new HETATM 0 HHD HEC A 69 3.083 -3.934 -1.692 1.00 0.00 H new HETATM 0 HHC HEC A 69 4.696 -3.392 -7.888 1.00 0.00 H new HETATM 0 HHB HEC A 69 7.000 -9.428 -7.731 1.00 0.00 H new HETATM 0 HHA HEC A 69 3.899 -10.312 -2.097 1.00 0.00 H new HETATM 0 H2D HEC A 69 0.284 -9.803 2.914 1.00 0.00 H new HETATM 1074 FE HEC A 70 -1.357 3.072 -2.454 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.943 4.474 -4.310 1.00 0.00 C HETATM 1076 CHB HEC A 70 -3.644 1.049 -0.780 1.00 0.00 C HETATM 1077 CHC HEC A 70 1.230 1.698 -0.575 1.00 0.00 C HETATM 1078 CHD HEC A 70 0.964 5.004 -4.176 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.436 2.867 -2.468 1.00 0.00 N HETATM 1080 C1A HEC A 70 -4.280 3.539 -3.319 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.618 3.051 -3.064 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.528 2.078 -2.095 1.00 0.00 C HETATM 1083 C4A HEC A 70 -4.138 1.962 -1.717 1.00 0.00 C HETATM 1084 CMA HEC A 70 -6.677 1.213 -1.628 1.00 0.00 C HETATM 1085 CAA HEC A 70 -6.896 3.466 -3.754 1.00 0.00 C HETATM 1086 CBA HEC A 70 -7.415 2.458 -4.781 1.00 0.00 C HETATM 1087 CGA HEC A 70 -8.816 2.857 -5.222 1.00 0.00 C HETATM 1088 O1A HEC A 70 -8.959 4.022 -5.651 1.00 0.00 O HETATM 1089 O2A HEC A 70 -9.721 2.007 -5.086 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.229 1.646 -0.943 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.292 0.964 -0.417 1.00 0.00 C HETATM 1092 C2B HEC A 70 -1.776 0.091 0.615 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.424 0.338 0.739 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.072 1.274 -0.308 1.00 0.00 C HETATM 1095 CMB HEC A 70 -2.580 -0.919 1.399 1.00 0.00 C HETATM 1096 CAB HEC A 70 0.524 -0.258 1.775 1.00 0.00 C HETATM 1097 CBB HEC A 70 0.655 -1.785 1.679 1.00 0.00 C HETATM 1098 NC HEC A 70 0.742 3.265 -2.425 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.573 2.599 -1.579 1.00 0.00 C HETATM 1100 C2C HEC A 70 2.931 2.983 -1.891 1.00 0.00 C HETATM 1101 C3C HEC A 70 2.860 3.967 -2.862 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.459 4.118 -3.209 1.00 0.00 C HETATM 1103 CMC HEC A 70 4.177 2.387 -1.261 1.00 0.00 C HETATM 1104 CAC HEC A 70 3.999 4.760 -3.499 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.417 4.169 -3.493 1.00 0.00 C HETATM 1106 ND HEC A 70 -1.474 4.509 -3.945 1.00 0.00 N HETATM 1107 C1D HEC A 70 -0.392 5.130 -4.505 1.00 0.00 C HETATM 1108 C2D HEC A 70 -0.887 5.956 -5.580 1.00 0.00 C HETATM 1109 C3D HEC A 70 -2.250 5.773 -5.657 1.00 0.00 C HETATM 1110 C4D HEC A 70 -2.631 4.891 -4.576 1.00 0.00 C HETATM 1111 CMD HEC A 70 -0.042 6.754 -6.543 1.00 0.00 C HETATM 1112 CAD HEC A 70 -3.117 6.236 -6.807 1.00 0.00 C HETATM 1113 CBD HEC A 70 -3.449 7.734 -6.791 1.00 0.00 C HETATM 1114 CGD HEC A 70 -3.583 8.309 -8.199 1.00 0.00 C HETATM 1115 O1D HEC A 70 -2.740 7.947 -9.050 1.00 0.00 O HETATM 1116 O2D HEC A 70 -4.517 9.110 -8.406 1.00 0.00 O HETATM 0 HMD3 HEC A 70 0.556 7.478 -5.989 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 0.618 6.082 -7.091 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 -0.689 7.279 -7.246 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 4.155 2.552 -0.184 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 4.210 1.316 -1.463 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 5.062 2.864 -1.683 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.376 -0.409 1.942 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.017 -1.647 0.715 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -1.929 -1.432 2.107 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.467 1.845 -1.223 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -7.067 0.640 -2.470 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.327 0.529 -0.855 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -4.379 7.893 -6.245 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -2.668 8.272 -6.253 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 5.740 4.009 -2.464 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.417 3.218 -4.026 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 6.101 4.860 -3.985 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -0.322 -2.244 1.829 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 1.036 -2.056 0.694 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 1.344 -2.140 2.445 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -6.747 2.424 -5.642 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -7.430 1.457 -4.349 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -2.613 5.999 -7.744 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -4.049 5.670 -6.794 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -7.666 3.627 -3.000 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -6.732 4.422 -4.252 1.00 0.00 H new HETATM 0 HHD HEC A 70 1.679 5.634 -4.705 1.00 0.00 H new HETATM 0 HHC HEC A 70 2.032 1.297 0.044 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.349 0.366 -0.306 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.748 4.901 -4.908 1.00 0.00 H new HETATM 0 H2D HEC A 70 -4.488 9.413 -9.337 1.00 0.00 H new HETATM 0 H2A HEC A 70 -10.577 2.392 -5.368 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.592 0.702 8.726 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.891 -2.709 9.398 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.029 1.477 11.743 1.00 0.00 C HETATM 1152 CHC HEC A 71 -4.317 4.061 7.925 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.353 -0.048 5.540 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.348 -0.417 10.290 1.00 0.00 N HETATM 1155 C1A HEC A 71 -5.374 -1.791 10.347 1.00 0.00 C HETATM 1156 C2A HEC A 71 -6.068 -2.135 11.571 1.00 0.00 C HETATM 1157 C3A HEC A 71 -6.269 -0.973 12.279 1.00 0.00 C HETATM 1158 C4A HEC A 71 -5.888 0.125 11.422 1.00 0.00 C HETATM 1159 CMA HEC A 71 -6.804 -0.915 13.693 1.00 0.00 C HETATM 1160 CAA HEC A 71 -6.739 -3.444 11.920 1.00 0.00 C HETATM 1161 CBA HEC A 71 -8.224 -3.374 11.539 1.00 0.00 C HETATM 1162 CGA HEC A 71 -9.118 -4.318 12.328 1.00 0.00 C HETATM 1163 O1A HEC A 71 -9.058 -4.239 13.574 1.00 0.00 O HETATM 1164 O2A HEC A 71 -9.892 -5.047 11.673 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.043 2.440 9.674 1.00 0.00 N HETATM 1166 C1B HEC A 71 -5.625 2.519 10.906 1.00 0.00 C HETATM 1167 C2B HEC A 71 -5.818 3.919 11.201 1.00 0.00 C HETATM 1168 C3B HEC A 71 -5.278 4.638 10.160 1.00 0.00 C HETATM 1169 C4B HEC A 71 -4.828 3.694 9.170 1.00 0.00 C HETATM 1170 CMB HEC A 71 -6.639 4.478 12.336 1.00 0.00 C HETATM 1171 CAB HEC A 71 -5.215 6.140 10.035 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.148 6.780 10.922 1.00 0.00 C HETATM 1173 NC HEC A 71 -3.911 1.818 7.039 1.00 0.00 N HETATM 1174 C1C HEC A 71 -3.942 3.167 6.950 1.00 0.00 C HETATM 1175 C2C HEC A 71 -3.545 3.542 5.614 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.431 2.375 4.895 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.511 1.291 5.853 1.00 0.00 C HETATM 1178 CMC HEC A 71 -3.522 4.937 5.030 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.855 2.232 3.447 1.00 0.00 C HETATM 1180 CBC HEC A 71 -3.297 3.275 2.467 1.00 0.00 C HETATM 1181 ND HEC A 71 -4.073 -1.048 7.716 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.587 -1.088 6.440 1.00 0.00 C HETATM 1183 C2D HEC A 71 -3.360 -2.466 6.112 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.798 -3.230 7.167 1.00 0.00 C HETATM 1185 C4D HEC A 71 -4.271 -2.323 8.194 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.758 -2.963 4.825 1.00 0.00 C HETATM 1187 CAD HEC A 71 -3.923 -4.734 7.133 1.00 0.00 C HETATM 1188 CBD HEC A 71 -4.865 -5.185 6.019 1.00 0.00 C HETATM 1189 CGD HEC A 71 -5.003 -6.692 6.000 1.00 0.00 C HETATM 1190 O1D HEC A 71 -6.076 -7.159 6.436 1.00 0.00 O HETATM 1191 O2D HEC A 71 -4.034 -7.335 5.547 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.379 -2.647 3.987 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.755 -2.551 4.709 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.703 -4.051 4.845 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -4.526 5.359 5.057 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -2.848 5.565 5.613 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.175 4.894 3.998 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -7.673 4.147 12.235 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -6.236 4.124 13.285 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -6.602 5.567 12.310 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -7.796 -1.365 13.725 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -6.136 -1.463 14.358 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -6.866 0.124 14.016 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -5.845 -4.729 6.160 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -4.488 -4.839 5.057 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -3.616 4.271 2.775 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -2.208 3.227 2.466 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -3.670 3.068 1.464 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -4.356 6.548 11.966 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -3.167 6.389 10.652 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -4.158 7.861 10.782 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -8.576 -2.353 11.684 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -8.326 -3.599 10.477 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.940 -5.180 6.984 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -4.293 -5.093 8.093 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -6.255 -4.265 11.392 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -6.635 -3.646 12.986 1.00 0.00 H new HETATM 0 HHD HEC A 71 -3.027 -0.305 4.532 1.00 0.00 H new HETATM 0 HHC HEC A 71 -4.208 5.124 7.711 1.00 0.00 H new HETATM 0 HHB HEC A 71 -6.480 1.733 12.702 1.00 0.00 H new HETATM 0 HHA HEC A 71 -5.002 -3.773 9.605 1.00 0.00 H new HETATM 0 H2D HEC A 71 -4.320 -7.850 4.764 1.00 0.00 H new HETATM 0 H2A HEC A 71 -10.282 -5.725 12.264 1.00 0.00 H new