USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=23 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 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 H2A : A 71 HEC O2A : A 71 HEC CGA :(short bond) USER MOD Set 1.1: A 1 ALA N :NH3+ -152:sc= 0.25! (180deg=-0.924) USER MOD Set 1.2: A 69 HEC O2A : rot -139:sc= 0.0115 USER MOD Set 2.1: A 55 SER OG : rot -84:sc= 0.969 USER MOD Set 2.2: A 56 ASN : amide:sc= 0.786 K(o=1.8,f=-4.2!) USER MOD Set 3.1: A 23 LYS NZ :NH3+ 178:sc= 0.602 (180deg=0.619) USER MOD Set 3.2: A 57 ASN : amide:sc= 1.2 K(o=2.7,f=0.026!) USER MOD Set 3.3: A 70 HEC O2D : rot -171:sc= 0.883 USER MOD Set 4.1: A 8 ASN : amide:sc= 0.231 K(o=0.22,f=-5!) USER MOD Set 4.2: A 71 HEC O2D : rot -100:sc= -0.0134 USER MOD Set 5.1: A 6 TYR OH : rot 153:sc= 1.29 USER MOD Set 5.2: A 69 HEC O2D : rot 166:sc= 0.983 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -147:sc= 0.35 (180deg=-1.5!) USER MOD Single : A 10 LYS NZ :NH3+ 154:sc= 1.24 (180deg=0.937) USER MOD Single : A 12 ASN : amide:sc= -0.0148 X(o=-0.015,f=-0.038) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.00651 USER MOD Single : A 18 LYS NZ :NH3+ -134:sc= 1.11 (180deg=0.752) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00416) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 157:sc= 1.04 (180deg=0.0806) USER MOD Single : A 50 LYS NZ :NH3+ -166:sc= -0.132 (180deg=-0.469) USER MOD Single : A 51 THR OG1 : rot -170:sc= -0.139 USER MOD Single : A 54 LYS NZ :NH3+ -153:sc= 0.719 (180deg=-0.323) USER MOD Single : A 60 THR OG1 : rot -53:sc= 0.625 USER MOD Single : A 61 LYS NZ :NH3+ 153:sc= -0.143 (180deg=-1.16) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 HEC O2A : rot 178:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.404 -11.752 -7.892 1.00 0.00 N ATOM 2 CA ALA A 1 -0.911 -11.109 -7.762 1.00 0.00 C ATOM 3 C ALA A 1 -0.893 -9.954 -8.747 1.00 0.00 C ATOM 4 O ALA A 1 0.221 -9.576 -9.117 1.00 0.00 O ATOM 5 CB ALA A 1 -2.070 -12.087 -7.989 1.00 0.00 C ATOM 0 H1 ALA A 1 0.324 -12.759 -7.647 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.740 -11.660 -8.872 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.080 -11.292 -7.249 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.084 -10.749 -6.748 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.018 -11.559 -7.881 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.001 -12.507 -8.993 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.017 -12.891 -7.255 1.00 0.00 H new ATOM 13 N ASP A 2 -2.061 -9.463 -9.153 1.00 0.00 N ATOM 14 CA ASP A 2 -2.374 -8.304 -9.980 1.00 0.00 C ATOM 15 C ASP A 2 -3.250 -7.328 -9.169 1.00 0.00 C ATOM 16 O ASP A 2 -3.049 -6.118 -9.195 1.00 0.00 O ATOM 17 CB ASP A 2 -3.121 -8.792 -11.231 1.00 0.00 C ATOM 18 CG ASP A 2 -4.417 -9.539 -10.914 1.00 0.00 C ATOM 19 OD1 ASP A 2 -4.479 -10.125 -9.807 1.00 0.00 O ATOM 20 OD2 ASP A 2 -5.315 -9.498 -11.777 1.00 0.00 O ATOM 0 H ASP A 2 -2.922 -9.932 -8.871 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.465 -7.784 -10.282 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.350 -7.935 -11.865 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.465 -9.446 -11.804 1.00 0.00 H new ATOM 25 N VAL A 3 -4.195 -7.859 -8.402 1.00 0.00 N ATOM 26 CA VAL A 3 -4.988 -7.162 -7.403 1.00 0.00 C ATOM 27 C VAL A 3 -5.118 -8.086 -6.189 1.00 0.00 C ATOM 28 O VAL A 3 -5.128 -9.307 -6.345 1.00 0.00 O ATOM 29 CB VAL A 3 -6.342 -6.741 -8.009 1.00 0.00 C ATOM 30 CG1 VAL A 3 -7.205 -7.940 -8.425 1.00 0.00 C ATOM 31 CG2 VAL A 3 -7.132 -5.840 -7.053 1.00 0.00 C ATOM 0 H VAL A 3 -4.441 -8.847 -8.467 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.512 -6.238 -7.075 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.101 -6.177 -8.910 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.146 -7.583 -8.845 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.674 -8.528 -9.173 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.409 -8.561 -7.553 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.080 -5.563 -7.514 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.323 -6.375 -6.123 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.555 -4.940 -6.841 1.00 0.00 H new ATOM 41 N VAL A 4 -5.161 -7.517 -4.983 1.00 0.00 N ATOM 42 CA VAL A 4 -5.295 -8.242 -3.721 1.00 0.00 C ATOM 43 C VAL A 4 -6.227 -7.417 -2.819 1.00 0.00 C ATOM 44 O VAL A 4 -6.426 -6.232 -3.078 1.00 0.00 O ATOM 45 CB VAL A 4 -3.893 -8.475 -3.107 1.00 0.00 C ATOM 46 CG1 VAL A 4 -3.952 -9.245 -1.780 1.00 0.00 C ATOM 47 CG2 VAL A 4 -2.971 -9.255 -4.058 1.00 0.00 C ATOM 0 H VAL A 4 -5.102 -6.507 -4.855 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.733 -9.231 -3.855 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.493 -7.477 -2.931 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.942 -9.381 -1.393 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.544 -8.682 -1.059 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.412 -10.220 -1.945 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.998 -9.396 -3.587 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.413 -10.227 -4.277 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.848 -8.696 -4.985 1.00 0.00 H new ATOM 57 N THR A 5 -6.795 -8.012 -1.768 1.00 0.00 N ATOM 58 CA THR A 5 -7.666 -7.322 -0.822 1.00 0.00 C ATOM 59 C THR A 5 -7.400 -7.897 0.567 1.00 0.00 C ATOM 60 O THR A 5 -7.109 -9.088 0.672 1.00 0.00 O ATOM 61 CB THR A 5 -9.136 -7.532 -1.229 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.314 -7.191 -2.591 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.098 -6.684 -0.389 1.00 0.00 C ATOM 0 H THR A 5 -6.660 -8.999 -1.550 1.00 0.00 H new ATOM 0 HA THR A 5 -7.466 -6.250 -0.819 1.00 0.00 H new ATOM 0 HB THR A 5 -9.364 -8.584 -1.059 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.251 -7.329 -2.843 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.122 -6.867 -0.714 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.997 -6.953 0.662 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.860 -5.628 -0.518 1.00 0.00 H new ATOM 71 N TYR A 6 -7.506 -7.073 1.615 1.00 0.00 N ATOM 72 CA TYR A 6 -7.523 -7.525 3.003 1.00 0.00 C ATOM 73 C TYR A 6 -8.718 -6.860 3.692 1.00 0.00 C ATOM 74 O TYR A 6 -9.114 -5.764 3.294 1.00 0.00 O ATOM 75 CB TYR A 6 -6.203 -7.184 3.711 1.00 0.00 C ATOM 76 CG TYR A 6 -4.961 -7.825 3.110 1.00 0.00 C ATOM 77 CD1 TYR A 6 -4.413 -7.288 1.933 1.00 0.00 C ATOM 78 CD2 TYR A 6 -4.333 -8.927 3.725 1.00 0.00 C ATOM 79 CE1 TYR A 6 -3.253 -7.841 1.372 1.00 0.00 C ATOM 80 CE2 TYR A 6 -3.177 -9.495 3.151 1.00 0.00 C ATOM 81 CZ TYR A 6 -2.649 -8.960 1.962 1.00 0.00 C ATOM 82 OH TYR A 6 -1.610 -9.549 1.307 1.00 0.00 O ATOM 0 H TYR A 6 -7.583 -6.061 1.518 1.00 0.00 H new ATOM 0 HA TYR A 6 -7.625 -8.609 3.048 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.074 -6.102 3.703 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.280 -7.488 4.755 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.889 -6.443 1.457 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.738 -9.337 4.638 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.824 -7.404 0.483 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.698 -10.340 3.624 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.024 -9.993 1.955 1.00 0.00 H new ATOM 92 N GLU A 7 -9.306 -7.536 4.682 1.00 0.00 N ATOM 93 CA GLU A 7 -10.490 -7.097 5.408 1.00 0.00 C ATOM 94 C GLU A 7 -10.142 -7.022 6.893 1.00 0.00 C ATOM 95 O GLU A 7 -9.394 -7.871 7.378 1.00 0.00 O ATOM 96 CB GLU A 7 -11.641 -8.082 5.169 1.00 0.00 C ATOM 97 CG GLU A 7 -11.936 -8.282 3.676 1.00 0.00 C ATOM 98 CD GLU A 7 -13.205 -9.098 3.483 1.00 0.00 C ATOM 99 OE1 GLU A 7 -14.284 -8.470 3.502 1.00 0.00 O ATOM 100 OE2 GLU A 7 -13.068 -10.332 3.338 1.00 0.00 O ATOM 0 H GLU A 7 -8.954 -8.436 5.008 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.809 -6.115 5.059 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -11.393 -9.043 5.620 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.538 -7.717 5.669 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.043 -7.313 3.188 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.096 -8.788 3.199 1.00 0.00 H new ATOM 107 N ASN A 8 -10.660 -6.024 7.615 1.00 0.00 N ATOM 108 CA ASN A 8 -10.288 -5.779 9.003 1.00 0.00 C ATOM 109 C ASN A 8 -11.399 -4.990 9.710 1.00 0.00 C ATOM 110 O ASN A 8 -12.522 -4.933 9.215 1.00 0.00 O ATOM 111 CB ASN A 8 -8.912 -5.096 9.044 1.00 0.00 C ATOM 112 CG ASN A 8 -8.947 -3.672 8.493 1.00 0.00 C ATOM 113 OD1 ASN A 8 -9.233 -2.735 9.229 1.00 0.00 O ATOM 114 ND2 ASN A 8 -8.669 -3.484 7.209 1.00 0.00 N ATOM 0 H ASN A 8 -11.348 -5.366 7.250 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.189 -6.715 9.553 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.551 -5.075 10.072 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.200 -5.687 8.468 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.691 -2.543 6.815 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.434 -4.280 6.616 1.00 0.00 H new ATOM 121 N LYS A 9 -11.141 -4.418 10.890 1.00 0.00 N ATOM 122 CA LYS A 9 -12.158 -3.665 11.621 1.00 0.00 C ATOM 123 C LYS A 9 -12.351 -2.278 10.999 1.00 0.00 C ATOM 124 O LYS A 9 -13.480 -1.807 10.876 1.00 0.00 O ATOM 125 CB LYS A 9 -11.768 -3.575 13.100 1.00 0.00 C ATOM 126 CG LYS A 9 -11.870 -4.958 13.771 1.00 0.00 C ATOM 127 CD LYS A 9 -10.845 -5.276 14.873 1.00 0.00 C ATOM 128 CE LYS A 9 -10.680 -4.220 15.974 1.00 0.00 C ATOM 129 NZ LYS A 9 -9.914 -3.045 15.511 1.00 0.00 N ATOM 0 H LYS A 9 -10.236 -4.464 11.357 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.114 -4.185 11.552 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.751 -3.194 13.191 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -12.420 -2.867 13.612 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -12.868 -5.055 14.198 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.781 -5.718 12.995 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.129 -6.218 15.342 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.875 -5.434 14.402 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.663 -3.898 16.317 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.175 -4.667 16.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.359 -2.659 16.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.272 -3.329 14.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.571 -2.318 15.162 1.00 0.00 H new ATOM 143 N LYS A 10 -11.262 -1.623 10.586 1.00 0.00 N ATOM 144 CA LYS A 10 -11.304 -0.405 9.786 1.00 0.00 C ATOM 145 C LYS A 10 -11.595 -0.786 8.331 1.00 0.00 C ATOM 146 O LYS A 10 -10.772 -0.617 7.430 1.00 0.00 O ATOM 147 CB LYS A 10 -10.008 0.408 9.984 1.00 0.00 C ATOM 148 CG LYS A 10 -10.056 1.140 11.328 1.00 0.00 C ATOM 149 CD LYS A 10 -10.939 2.394 11.208 1.00 0.00 C ATOM 150 CE LYS A 10 -11.903 2.536 12.390 1.00 0.00 C ATOM 151 NZ LYS A 10 -12.978 3.499 12.082 1.00 0.00 N ATOM 0 H LYS A 10 -10.315 -1.932 10.804 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.109 0.255 10.109 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.143 -0.255 9.951 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.890 1.126 9.172 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.451 0.478 12.099 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.049 1.421 11.635 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.305 3.279 11.150 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.509 2.348 10.280 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.337 1.565 12.629 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.356 2.866 13.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.819 3.274 12.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.656 4.462 12.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.217 3.441 11.072 1.00 0.00 H new ATOM 165 N GLY A 11 -12.797 -1.328 8.129 1.00 0.00 N ATOM 166 CA GLY A 11 -13.347 -1.609 6.823 1.00 0.00 C ATOM 167 C GLY A 11 -12.575 -2.728 6.136 1.00 0.00 C ATOM 168 O GLY A 11 -12.126 -3.684 6.765 1.00 0.00 O ATOM 0 H GLY A 11 -13.421 -1.586 8.893 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -14.395 -1.891 6.919 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -13.314 -0.709 6.209 1.00 0.00 H new ATOM 172 N ASN A 12 -12.401 -2.590 4.825 1.00 0.00 N ATOM 173 CA ASN A 12 -11.485 -3.412 4.063 1.00 0.00 C ATOM 174 C ASN A 12 -10.614 -2.487 3.232 1.00 0.00 C ATOM 175 O ASN A 12 -10.957 -1.314 3.062 1.00 0.00 O ATOM 176 CB ASN A 12 -12.239 -4.426 3.192 1.00 0.00 C ATOM 177 CG ASN A 12 -12.991 -3.758 2.046 1.00 0.00 C ATOM 178 OD1 ASN A 12 -12.450 -3.576 0.963 1.00 0.00 O ATOM 179 ND2 ASN A 12 -14.246 -3.380 2.276 1.00 0.00 N ATOM 0 H ASN A 12 -12.898 -1.898 4.264 1.00 0.00 H new ATOM 0 HA ASN A 12 -10.858 -4.000 4.733 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -11.532 -5.150 2.787 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.944 -4.981 3.812 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -14.785 -2.925 1.539 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -14.669 -3.546 3.189 1.00 0.00 H new ATOM 186 N VAL A 13 -9.488 -3.021 2.762 1.00 0.00 N ATOM 187 CA VAL A 13 -8.466 -2.296 2.039 1.00 0.00 C ATOM 188 C VAL A 13 -8.087 -3.098 0.792 1.00 0.00 C ATOM 189 O VAL A 13 -7.491 -4.175 0.876 1.00 0.00 O ATOM 190 CB VAL A 13 -7.285 -1.988 2.982 1.00 0.00 C ATOM 191 CG1 VAL A 13 -6.747 -3.206 3.743 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.139 -1.305 2.228 1.00 0.00 C ATOM 0 H VAL A 13 -9.262 -4.008 2.883 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.826 -1.328 1.691 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.696 -1.311 3.731 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.919 -2.899 4.382 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.541 -3.631 4.357 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.398 -3.955 3.032 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.321 -1.100 2.918 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.786 -1.960 1.431 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.494 -0.369 1.798 1.00 0.00 H new ATOM 202 N THR A 14 -8.451 -2.569 -0.377 1.00 0.00 N ATOM 203 CA THR A 14 -7.976 -3.056 -1.657 1.00 0.00 C ATOM 204 C THR A 14 -6.488 -2.722 -1.794 1.00 0.00 C ATOM 205 O THR A 14 -6.043 -1.649 -1.384 1.00 0.00 O ATOM 206 CB THR A 14 -8.790 -2.403 -2.785 1.00 0.00 C ATOM 207 OG1 THR A 14 -10.139 -2.275 -2.378 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.726 -3.238 -4.069 1.00 0.00 C ATOM 0 H THR A 14 -9.093 -1.780 -0.454 1.00 0.00 H new ATOM 0 HA THR A 14 -8.102 -4.137 -1.723 1.00 0.00 H new ATOM 0 HB THR A 14 -8.363 -1.421 -2.991 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.659 -1.857 -3.096 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.311 -2.751 -4.849 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.689 -3.326 -4.394 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.132 -4.231 -3.878 1.00 0.00 H new ATOM 216 N PHE A 15 -5.730 -3.642 -2.381 1.00 0.00 N ATOM 217 CA PHE A 15 -4.354 -3.466 -2.803 1.00 0.00 C ATOM 218 C PHE A 15 -4.355 -3.653 -4.309 1.00 0.00 C ATOM 219 O PHE A 15 -4.794 -4.706 -4.773 1.00 0.00 O ATOM 220 CB PHE A 15 -3.487 -4.576 -2.201 1.00 0.00 C ATOM 221 CG PHE A 15 -2.979 -4.335 -0.800 1.00 0.00 C ATOM 222 CD1 PHE A 15 -3.879 -4.243 0.276 1.00 0.00 C ATOM 223 CD2 PHE A 15 -1.595 -4.366 -0.557 1.00 0.00 C ATOM 224 CE1 PHE A 15 -3.396 -4.198 1.593 1.00 0.00 C ATOM 225 CE2 PHE A 15 -1.119 -4.355 0.760 1.00 0.00 C ATOM 226 CZ PHE A 15 -2.014 -4.268 1.833 1.00 0.00 C ATOM 0 H PHE A 15 -6.082 -4.578 -2.584 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.969 -2.494 -2.494 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.064 -5.501 -2.203 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.629 -4.734 -2.855 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.942 -4.207 0.089 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.901 -4.398 -1.384 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.085 -4.110 2.420 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.057 -4.414 0.949 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.641 -4.255 2.847 1.00 0.00 H new ATOM 236 N ASP A 16 -3.805 -2.709 -5.074 1.00 0.00 N ATOM 237 CA ASP A 16 -3.482 -3.056 -6.440 1.00 0.00 C ATOM 238 C ASP A 16 -2.095 -3.648 -6.372 1.00 0.00 C ATOM 239 O ASP A 16 -1.324 -3.344 -5.459 1.00 0.00 O ATOM 240 CB ASP A 16 -3.428 -1.852 -7.368 1.00 0.00 C ATOM 241 CG ASP A 16 -4.679 -0.996 -7.337 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.777 -1.572 -7.471 1.00 0.00 O ATOM 243 OD2 ASP A 16 -4.483 0.232 -7.204 1.00 0.00 O ATOM 0 H ASP A 16 -3.587 -1.755 -4.786 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.246 -3.724 -6.837 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.571 -1.235 -7.098 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.262 -2.199 -8.388 1.00 0.00 H new ATOM 248 N HIS A 17 -1.762 -4.441 -7.378 1.00 0.00 N ATOM 249 CA HIS A 17 -0.408 -4.870 -7.596 1.00 0.00 C ATOM 250 C HIS A 17 -0.007 -4.388 -8.983 1.00 0.00 C ATOM 251 O HIS A 17 0.904 -3.576 -9.121 1.00 0.00 O ATOM 252 CB HIS A 17 -0.374 -6.385 -7.382 1.00 0.00 C ATOM 253 CG HIS A 17 0.974 -6.902 -7.004 1.00 0.00 C ATOM 254 ND1 HIS A 17 1.697 -7.819 -7.718 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.745 -6.464 -5.964 1.00 0.00 C ATOM 256 CE1 HIS A 17 2.891 -7.930 -7.129 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.980 -7.103 -6.072 1.00 0.00 N ATOM 0 H HIS A 17 -2.429 -4.800 -8.061 1.00 0.00 H new ATOM 0 HA HIS A 17 0.324 -4.452 -6.905 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.088 -6.650 -6.602 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.702 -6.881 -8.296 1.00 0.00 H new ATOM 0 HD1 HIS A 17 1.382 -8.324 -8.546 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.453 -5.756 -5.202 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.678 -8.593 -7.457 1.00 0.00 H new ATOM 265 N LYS A 18 -0.766 -4.801 -10.000 1.00 0.00 N ATOM 266 CA LYS A 18 -0.622 -4.314 -11.361 1.00 0.00 C ATOM 267 C LYS A 18 -0.907 -2.816 -11.395 1.00 0.00 C ATOM 268 O LYS A 18 -0.021 -2.032 -11.721 1.00 0.00 O ATOM 269 CB LYS A 18 -1.563 -5.077 -12.315 1.00 0.00 C ATOM 270 CG LYS A 18 -0.849 -6.177 -13.115 1.00 0.00 C ATOM 271 CD LYS A 18 -0.388 -5.689 -14.500 1.00 0.00 C ATOM 272 CE LYS A 18 0.679 -4.585 -14.442 1.00 0.00 C ATOM 273 NZ LYS A 18 1.018 -4.066 -15.783 1.00 0.00 N ATOM 0 H LYS A 18 -1.507 -5.494 -9.893 1.00 0.00 H new ATOM 0 HA LYS A 18 0.400 -4.487 -11.698 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.372 -5.524 -11.737 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.019 -4.370 -13.008 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.014 -6.530 -12.551 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.520 -7.027 -13.237 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.008 -6.536 -15.061 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.252 -5.318 -15.051 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.319 -3.767 -13.818 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.579 -4.976 -13.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.051 -4.000 -15.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.644 -4.710 -16.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.598 -3.123 -15.907 1.00 0.00 H new ATOM 287 N ALA A 19 -2.144 -2.421 -11.077 1.00 0.00 N ATOM 288 CA ALA A 19 -2.581 -1.044 -11.267 1.00 0.00 C ATOM 289 C ALA A 19 -1.736 -0.055 -10.459 1.00 0.00 C ATOM 290 O ALA A 19 -1.510 1.060 -10.926 1.00 0.00 O ATOM 291 CB ALA A 19 -4.082 -0.897 -11.006 1.00 0.00 C ATOM 0 H ALA A 19 -2.856 -3.039 -10.687 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.418 -0.787 -12.314 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.377 0.141 -11.156 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.635 -1.535 -11.695 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.304 -1.193 -9.981 1.00 0.00 H new ATOM 297 N HIS A 20 -1.204 -0.458 -9.294 1.00 0.00 N ATOM 298 CA HIS A 20 -0.218 0.399 -8.639 1.00 0.00 C ATOM 299 C HIS A 20 1.091 0.335 -9.447 1.00 0.00 C ATOM 300 O HIS A 20 1.619 1.374 -9.847 1.00 0.00 O ATOM 301 CB HIS A 20 -0.019 0.063 -7.147 1.00 0.00 C ATOM 302 CG HIS A 20 -0.832 0.870 -6.144 1.00 0.00 C ATOM 303 ND1 HIS A 20 -2.202 0.987 -6.099 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.342 1.575 -5.068 1.00 0.00 C ATOM 305 CE1 HIS A 20 -2.518 1.704 -5.013 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.422 2.102 -4.341 1.00 0.00 N ATOM 0 H HIS A 20 -1.428 -1.328 -8.810 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.587 1.425 -8.632 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.253 -0.992 -7.003 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.037 0.191 -6.909 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.860 0.597 -6.773 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.702 1.702 -4.823 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.529 1.935 -4.713 1.00 0.00 H new ATOM 314 N ALA A 21 1.626 -0.867 -9.706 1.00 0.00 N ATOM 315 CA ALA A 21 2.879 -1.044 -10.437 1.00 0.00 C ATOM 316 C ALA A 21 2.986 -0.198 -11.705 1.00 0.00 C ATOM 317 O ALA A 21 4.062 0.334 -11.962 1.00 0.00 O ATOM 318 CB ALA A 21 3.135 -2.513 -10.771 1.00 0.00 C ATOM 0 H ALA A 21 1.196 -1.744 -9.411 1.00 0.00 H new ATOM 0 HA ALA A 21 3.651 -0.687 -9.755 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.076 -2.604 -11.314 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.191 -3.091 -9.849 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.321 -2.893 -11.388 1.00 0.00 H new ATOM 324 N GLU A 22 1.916 -0.067 -12.494 1.00 0.00 N ATOM 325 CA GLU A 22 1.965 0.730 -13.721 1.00 0.00 C ATOM 326 C GLU A 22 2.410 2.173 -13.458 1.00 0.00 C ATOM 327 O GLU A 22 3.079 2.775 -14.294 1.00 0.00 O ATOM 328 CB GLU A 22 0.622 0.699 -14.458 1.00 0.00 C ATOM 329 CG GLU A 22 0.119 -0.741 -14.607 1.00 0.00 C ATOM 330 CD GLU A 22 -0.650 -0.979 -15.898 1.00 0.00 C ATOM 331 OE1 GLU A 22 -1.371 -0.057 -16.326 1.00 0.00 O ATOM 332 OE2 GLU A 22 -0.489 -2.101 -16.430 1.00 0.00 O ATOM 0 H GLU A 22 1.012 -0.500 -12.306 1.00 0.00 H new ATOM 0 HA GLU A 22 2.718 0.272 -14.363 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.112 1.291 -13.912 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.731 1.155 -15.442 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.970 -1.422 -14.568 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.523 -0.984 -13.760 1.00 0.00 H new ATOM 339 N LYS A 23 2.038 2.726 -12.301 1.00 0.00 N ATOM 340 CA LYS A 23 2.509 4.028 -11.860 1.00 0.00 C ATOM 341 C LYS A 23 3.874 3.868 -11.182 1.00 0.00 C ATOM 342 O LYS A 23 4.812 4.596 -11.492 1.00 0.00 O ATOM 343 CB LYS A 23 1.467 4.640 -10.912 1.00 0.00 C ATOM 344 CG LYS A 23 0.184 5.060 -11.644 1.00 0.00 C ATOM 345 CD LYS A 23 0.249 6.479 -12.230 1.00 0.00 C ATOM 346 CE LYS A 23 0.413 7.531 -11.118 1.00 0.00 C ATOM 347 NZ LYS A 23 -0.402 8.740 -11.354 1.00 0.00 N ATOM 0 H LYS A 23 1.399 2.276 -11.646 1.00 0.00 H new ATOM 0 HA LYS A 23 2.634 4.702 -12.707 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.218 3.917 -10.135 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.899 5.508 -10.414 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.014 4.352 -12.449 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.656 4.999 -10.952 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.083 6.550 -12.928 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.659 6.683 -12.797 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.133 7.090 -10.162 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.463 7.814 -11.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.281 9.401 -10.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.096 9.198 -12.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.404 8.473 -11.432 1.00 0.00 H new ATOM 361 N LEU A 24 3.968 2.944 -10.222 1.00 0.00 N ATOM 362 CA LEU A 24 5.096 2.818 -9.321 1.00 0.00 C ATOM 363 C LEU A 24 6.379 2.266 -9.951 1.00 0.00 C ATOM 364 O LEU A 24 7.426 2.890 -9.814 1.00 0.00 O ATOM 365 CB LEU A 24 4.662 1.943 -8.145 1.00 0.00 C ATOM 366 CG LEU A 24 3.888 2.758 -7.106 1.00 0.00 C ATOM 367 CD1 LEU A 24 2.456 3.151 -7.462 1.00 0.00 C ATOM 368 CD2 LEU A 24 3.799 1.944 -5.824 1.00 0.00 C ATOM 0 H LEU A 24 3.240 2.250 -10.053 1.00 0.00 H new ATOM 0 HA LEU A 24 5.364 3.827 -9.007 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.039 1.125 -8.507 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.539 1.494 -7.679 1.00 0.00 H new ATOM 0 HG LEU A 24 4.451 3.688 -7.027 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.022 3.724 -6.643 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.460 3.758 -8.367 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.863 2.252 -7.630 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.250 2.510 -5.071 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.280 1.007 -6.024 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.803 1.732 -5.457 1.00 0.00 H new ATOM 380 N GLY A 25 6.323 1.076 -10.559 1.00 0.00 N ATOM 381 CA GLY A 25 7.492 0.420 -11.143 1.00 0.00 C ATOM 382 C GLY A 25 8.152 -0.642 -10.251 1.00 0.00 C ATOM 383 O GLY A 25 9.307 -0.992 -10.473 1.00 0.00 O ATOM 0 H GLY A 25 5.461 0.541 -10.659 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.196 -0.048 -12.082 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.234 1.181 -11.386 1.00 0.00 H new ATOM 387 N CYS A 26 7.421 -1.185 -9.269 1.00 0.00 N ATOM 388 CA CYS A 26 7.870 -2.210 -8.314 1.00 0.00 C ATOM 389 C CYS A 26 8.777 -1.613 -7.234 1.00 0.00 C ATOM 390 O CYS A 26 8.473 -1.736 -6.041 1.00 0.00 O ATOM 391 CB CYS A 26 8.546 -3.433 -8.920 1.00 0.00 C ATOM 392 SG CYS A 26 7.904 -4.067 -10.500 1.00 0.00 S ATOM 0 H CYS A 26 6.452 -0.909 -9.110 1.00 0.00 H new ATOM 0 HA CYS A 26 6.939 -2.571 -7.878 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.601 -3.197 -9.059 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.493 -4.240 -8.190 1.00 0.00 H new ATOM 397 N ASP A 27 9.882 -0.986 -7.656 1.00 0.00 N ATOM 398 CA ASP A 27 10.982 -0.474 -6.838 1.00 0.00 C ATOM 399 C ASP A 27 10.590 0.811 -6.101 1.00 0.00 C ATOM 400 O ASP A 27 11.267 1.836 -6.151 1.00 0.00 O ATOM 401 CB ASP A 27 12.233 -0.288 -7.717 1.00 0.00 C ATOM 402 CG ASP A 27 12.096 0.809 -8.771 1.00 0.00 C ATOM 403 OD1 ASP A 27 10.943 1.095 -9.163 1.00 0.00 O ATOM 404 OD2 ASP A 27 13.158 1.311 -9.199 1.00 0.00 O ATOM 0 H ASP A 27 10.039 -0.812 -8.649 1.00 0.00 H new ATOM 0 HA ASP A 27 11.216 -1.203 -6.062 1.00 0.00 H new ATOM 0 HB2 ASP A 27 13.084 -0.057 -7.076 1.00 0.00 H new ATOM 0 HB3 ASP A 27 12.457 -1.231 -8.216 1.00 0.00 H new ATOM 409 N ALA A 28 9.470 0.733 -5.387 1.00 0.00 N ATOM 410 CA ALA A 28 8.806 1.836 -4.726 1.00 0.00 C ATOM 411 C ALA A 28 8.027 1.290 -3.531 1.00 0.00 C ATOM 412 O ALA A 28 8.125 1.824 -2.429 1.00 0.00 O ATOM 413 CB ALA A 28 7.895 2.533 -5.739 1.00 0.00 C ATOM 0 H ALA A 28 8.981 -0.152 -5.251 1.00 0.00 H new ATOM 0 HA ALA A 28 9.521 2.570 -4.354 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.386 3.368 -5.257 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.493 2.904 -6.571 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.156 1.824 -6.112 1.00 0.00 H new ATOM 419 N CYS A 29 7.272 0.204 -3.743 1.00 0.00 N ATOM 420 CA CYS A 29 6.760 -0.613 -2.651 1.00 0.00 C ATOM 421 C CYS A 29 7.862 -1.573 -2.196 1.00 0.00 C ATOM 422 O CYS A 29 8.095 -1.731 -0.999 1.00 0.00 O ATOM 423 CB CYS A 29 5.548 -1.394 -3.082 1.00 0.00 C ATOM 424 SG CYS A 29 4.101 -0.337 -3.386 1.00 0.00 S ATOM 0 H CYS A 29 7.004 -0.125 -4.671 1.00 0.00 H new ATOM 0 HA CYS A 29 6.464 0.038 -1.829 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.783 -1.950 -3.990 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.302 -2.127 -2.314 1.00 0.00 H new ATOM 429 N HIS A 30 8.519 -2.239 -3.153 1.00 0.00 N ATOM 430 CA HIS A 30 9.591 -3.187 -2.906 1.00 0.00 C ATOM 431 C HIS A 30 10.951 -2.522 -3.127 1.00 0.00 C ATOM 432 O HIS A 30 11.025 -1.382 -3.581 1.00 0.00 O ATOM 433 CB HIS A 30 9.417 -4.349 -3.886 1.00 0.00 C ATOM 434 CG HIS A 30 8.148 -5.138 -3.694 1.00 0.00 C ATOM 435 ND1 HIS A 30 7.915 -6.106 -2.741 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.101 -5.162 -4.570 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.757 -6.711 -3.057 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.223 -6.169 -4.163 1.00 0.00 N ATOM 0 H HIS A 30 8.308 -2.124 -4.144 1.00 0.00 H new ATOM 0 HA HIS A 30 9.551 -3.541 -1.876 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.437 -3.957 -4.903 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.268 -5.023 -3.787 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.512 -6.323 -1.943 1.00 0.00 H new ATOM 0 HD2 HIS A 30 6.974 -4.516 -5.426 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.316 -7.523 -2.497 1.00 0.00 H new ATOM 446 N GLU A 31 12.025 -3.271 -2.854 1.00 0.00 N ATOM 447 CA GLU A 31 13.388 -2.947 -3.235 1.00 0.00 C ATOM 448 C GLU A 31 14.110 -4.278 -3.459 1.00 0.00 C ATOM 449 O GLU A 31 13.836 -5.246 -2.748 1.00 0.00 O ATOM 450 CB GLU A 31 14.062 -2.124 -2.129 1.00 0.00 C ATOM 451 CG GLU A 31 15.454 -1.620 -2.546 1.00 0.00 C ATOM 452 CD GLU A 31 16.175 -0.888 -1.420 1.00 0.00 C ATOM 453 OE1 GLU A 31 15.516 -0.603 -0.397 1.00 0.00 O ATOM 454 OE2 GLU A 31 17.386 -0.642 -1.604 1.00 0.00 O ATOM 0 H GLU A 31 11.957 -4.151 -2.342 1.00 0.00 H new ATOM 0 HA GLU A 31 13.418 -2.344 -4.142 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.430 -1.273 -1.876 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.152 -2.733 -1.229 1.00 0.00 H new ATOM 0 HG2 GLU A 31 16.060 -2.466 -2.871 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.353 -0.953 -3.402 1.00 0.00 H new ATOM 461 N GLY A 32 15.011 -4.332 -4.445 1.00 0.00 N ATOM 462 CA GLY A 32 15.894 -5.463 -4.699 1.00 0.00 C ATOM 463 C GLY A 32 15.146 -6.728 -5.123 1.00 0.00 C ATOM 464 O GLY A 32 15.117 -7.069 -6.305 1.00 0.00 O ATOM 0 H GLY A 32 15.146 -3.566 -5.104 1.00 0.00 H new ATOM 0 HA2 GLY A 32 16.606 -5.192 -5.478 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.471 -5.674 -3.799 1.00 0.00 H new ATOM 468 N THR A 33 14.558 -7.429 -4.153 1.00 0.00 N ATOM 469 CA THR A 33 13.883 -8.705 -4.327 1.00 0.00 C ATOM 470 C THR A 33 12.434 -8.516 -3.880 1.00 0.00 C ATOM 471 O THR A 33 12.182 -8.467 -2.675 1.00 0.00 O ATOM 472 CB THR A 33 14.598 -9.774 -3.484 1.00 0.00 C ATOM 473 OG1 THR A 33 15.965 -9.811 -3.841 1.00 0.00 O ATOM 474 CG2 THR A 33 13.997 -11.165 -3.714 1.00 0.00 C ATOM 0 H THR A 33 14.541 -7.105 -3.186 1.00 0.00 H new ATOM 0 HA THR A 33 13.904 -9.036 -5.365 1.00 0.00 H new ATOM 0 HB THR A 33 14.476 -9.510 -2.433 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.425 -10.490 -3.305 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.526 -11.896 -3.103 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.943 -11.156 -3.437 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.094 -11.434 -4.766 1.00 0.00 H new ATOM 482 N PRO A 34 11.466 -8.398 -4.802 1.00 0.00 N ATOM 483 CA PRO A 34 10.091 -8.116 -4.443 1.00 0.00 C ATOM 484 C PRO A 34 9.415 -9.397 -3.949 1.00 0.00 C ATOM 485 O PRO A 34 8.546 -9.953 -4.613 1.00 0.00 O ATOM 486 CB PRO A 34 9.469 -7.540 -5.715 1.00 0.00 C ATOM 487 CG PRO A 34 10.207 -8.290 -6.823 1.00 0.00 C ATOM 488 CD PRO A 34 11.617 -8.452 -6.249 1.00 0.00 C ATOM 0 HA PRO A 34 9.982 -7.406 -3.623 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.394 -7.715 -5.755 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.619 -6.463 -5.787 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.744 -9.254 -7.035 1.00 0.00 H new ATOM 0 HG3 PRO A 34 10.213 -7.727 -7.756 1.00 0.00 H new ATOM 0 HD2 PRO A 34 12.060 -9.398 -6.561 1.00 0.00 H new ATOM 0 HD3 PRO A 34 12.277 -7.660 -6.603 1.00 0.00 H new ATOM 496 N ALA A 35 9.832 -9.879 -2.778 1.00 0.00 N ATOM 497 CA ALA A 35 9.221 -11.020 -2.115 1.00 0.00 C ATOM 498 C ALA A 35 7.954 -10.576 -1.378 1.00 0.00 C ATOM 499 O ALA A 35 7.603 -9.395 -1.379 1.00 0.00 O ATOM 500 CB ALA A 35 10.238 -11.646 -1.155 1.00 0.00 C ATOM 0 H ALA A 35 10.615 -9.479 -2.260 1.00 0.00 H new ATOM 0 HA ALA A 35 8.932 -11.771 -2.850 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.786 -12.502 -0.654 1.00 0.00 H new ATOM 0 HB2 ALA A 35 11.114 -11.974 -1.715 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.539 -10.908 -0.411 1.00 0.00 H new ATOM 506 N LYS A 36 7.264 -11.517 -0.724 1.00 0.00 N ATOM 507 CA LYS A 36 6.128 -11.157 0.107 1.00 0.00 C ATOM 508 C LYS A 36 6.582 -10.242 1.250 1.00 0.00 C ATOM 509 O LYS A 36 7.459 -10.611 2.027 1.00 0.00 O ATOM 510 CB LYS A 36 5.330 -12.378 0.569 1.00 0.00 C ATOM 511 CG LYS A 36 6.081 -13.302 1.526 1.00 0.00 C ATOM 512 CD LYS A 36 5.145 -14.420 1.991 1.00 0.00 C ATOM 513 CE LYS A 36 4.629 -14.152 3.416 1.00 0.00 C ATOM 514 NZ LYS A 36 3.704 -15.203 3.888 1.00 0.00 N ATOM 0 H LYS A 36 7.473 -12.515 -0.757 1.00 0.00 H new ATOM 0 HA LYS A 36 5.422 -10.587 -0.497 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.417 -12.036 1.056 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.028 -12.952 -0.307 1.00 0.00 H new ATOM 0 HG2 LYS A 36 6.954 -13.726 1.030 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.445 -12.737 2.384 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.302 -14.502 1.305 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.671 -15.374 1.965 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.476 -14.084 4.099 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.121 -13.188 3.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.385 -14.977 4.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 2.882 -15.252 3.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.194 -16.120 3.892 1.00 0.00 H new ATOM 528 N ILE A 37 5.999 -9.047 1.341 1.00 0.00 N ATOM 529 CA ILE A 37 6.334 -8.079 2.381 1.00 0.00 C ATOM 530 C ILE A 37 5.933 -8.579 3.771 1.00 0.00 C ATOM 531 O ILE A 37 6.527 -8.184 4.770 1.00 0.00 O ATOM 532 CB ILE A 37 5.775 -6.688 2.007 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.481 -6.194 0.728 1.00 0.00 C ATOM 534 CG2 ILE A 37 5.946 -5.677 3.150 1.00 0.00 C ATOM 535 CD1 ILE A 37 5.965 -4.849 0.205 1.00 0.00 C ATOM 0 H ILE A 37 5.280 -8.724 0.694 1.00 0.00 H new ATOM 0 HA ILE A 37 7.416 -7.965 2.440 1.00 0.00 H new ATOM 0 HB ILE A 37 4.704 -6.778 1.826 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.549 -6.108 0.926 1.00 0.00 H new ATOM 0 HG13 ILE A 37 6.361 -6.945 -0.053 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.540 -4.712 2.846 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.414 -6.032 4.033 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.005 -5.568 3.384 1.00 0.00 H new ATOM 0 HD11 ILE A 37 6.514 -4.574 -0.696 1.00 0.00 H new ATOM 0 HD12 ILE A 37 4.903 -4.932 -0.028 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.110 -4.083 0.966 1.00 0.00 H new ATOM 547 N ALA A 38 4.939 -9.461 3.809 1.00 0.00 N ATOM 548 CA ALA A 38 4.289 -9.981 5.002 1.00 0.00 C ATOM 549 C ALA A 38 3.500 -8.851 5.657 1.00 0.00 C ATOM 550 O ALA A 38 3.850 -8.369 6.732 1.00 0.00 O ATOM 551 CB ALA A 38 5.277 -10.674 5.950 1.00 0.00 C ATOM 0 H ALA A 38 4.544 -9.854 2.955 1.00 0.00 H new ATOM 0 HA ALA A 38 3.589 -10.770 4.725 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.743 -11.045 6.825 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.752 -11.509 5.434 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.039 -9.962 6.265 1.00 0.00 H new ATOM 557 N ILE A 39 2.436 -8.413 4.977 1.00 0.00 N ATOM 558 CA ILE A 39 1.556 -7.387 5.518 1.00 0.00 C ATOM 559 C ILE A 39 1.007 -7.814 6.881 1.00 0.00 C ATOM 560 O ILE A 39 0.674 -8.977 7.097 1.00 0.00 O ATOM 561 CB ILE A 39 0.419 -7.041 4.539 1.00 0.00 C ATOM 562 CG1 ILE A 39 0.942 -6.429 3.229 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.597 -6.094 5.198 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.689 -5.100 3.411 1.00 0.00 C ATOM 0 H ILE A 39 2.168 -8.755 4.054 1.00 0.00 H new ATOM 0 HA ILE A 39 2.145 -6.480 5.657 1.00 0.00 H new ATOM 0 HB ILE A 39 -0.077 -7.978 4.287 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.608 -7.145 2.747 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.101 -6.271 2.553 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -1.392 -5.862 4.489 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.025 -6.574 6.078 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.096 -5.173 5.495 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.025 -4.736 2.440 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.021 -4.366 3.863 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.552 -5.253 4.059 1.00 0.00 H new ATOM 576 N ASP A 40 0.907 -6.828 7.775 1.00 0.00 N ATOM 577 CA ASP A 40 0.344 -6.912 9.109 1.00 0.00 C ATOM 578 C ASP A 40 -0.010 -5.459 9.469 1.00 0.00 C ATOM 579 O ASP A 40 -0.449 -4.708 8.599 1.00 0.00 O ATOM 580 CB ASP A 40 1.372 -7.591 10.037 1.00 0.00 C ATOM 581 CG ASP A 40 0.859 -7.815 11.452 1.00 0.00 C ATOM 582 OD1 ASP A 40 0.095 -8.779 11.657 1.00 0.00 O ATOM 583 OD2 ASP A 40 1.214 -6.957 12.290 1.00 0.00 O ATOM 0 H ASP A 40 1.243 -5.888 7.564 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.553 -7.524 9.200 1.00 0.00 H new ATOM 0 HB2 ASP A 40 1.659 -8.551 9.607 1.00 0.00 H new ATOM 0 HB3 ASP A 40 2.272 -6.978 10.078 1.00 0.00 H new ATOM 588 N LYS A 41 0.268 -5.018 10.690 1.00 0.00 N ATOM 589 CA LYS A 41 0.086 -3.680 11.219 1.00 0.00 C ATOM 590 C LYS A 41 1.428 -2.935 11.227 1.00 0.00 C ATOM 591 O LYS A 41 1.525 -1.826 11.745 1.00 0.00 O ATOM 592 CB LYS A 41 -0.466 -3.877 12.641 1.00 0.00 C ATOM 593 CG LYS A 41 -1.055 -2.640 13.327 1.00 0.00 C ATOM 594 CD LYS A 41 -1.302 -3.010 14.796 1.00 0.00 C ATOM 595 CE LYS A 41 -1.923 -1.849 15.581 1.00 0.00 C ATOM 596 NZ LYS A 41 -2.014 -2.159 17.024 1.00 0.00 N ATOM 0 H LYS A 41 0.660 -5.645 11.392 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.596 -3.079 10.618 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.238 -4.645 12.603 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.338 -4.264 13.268 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.369 -1.796 13.253 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.985 -2.339 12.845 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.962 -3.876 14.846 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -0.360 -3.300 15.261 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.324 -0.950 15.438 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.918 -1.635 15.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.438 -1.353 17.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.606 -3.003 17.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.062 -2.339 17.401 1.00 0.00 H new ATOM 610 N LYS A 42 2.469 -3.558 10.669 1.00 0.00 N ATOM 611 CA LYS A 42 3.844 -3.091 10.706 1.00 0.00 C ATOM 612 C LYS A 42 4.204 -2.568 9.315 1.00 0.00 C ATOM 613 O LYS A 42 4.128 -1.364 9.073 1.00 0.00 O ATOM 614 CB LYS A 42 4.735 -4.234 11.216 1.00 0.00 C ATOM 615 CG LYS A 42 6.153 -3.771 11.571 1.00 0.00 C ATOM 616 CD LYS A 42 6.938 -4.967 12.130 1.00 0.00 C ATOM 617 CE LYS A 42 8.330 -4.586 12.656 1.00 0.00 C ATOM 618 NZ LYS A 42 8.269 -3.770 13.886 1.00 0.00 N ATOM 0 H LYS A 42 2.366 -4.436 10.160 1.00 0.00 H new ATOM 0 HA LYS A 42 3.994 -2.262 11.397 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.274 -4.683 12.096 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.792 -5.011 10.454 1.00 0.00 H new ATOM 0 HG2 LYS A 42 6.652 -3.371 10.688 1.00 0.00 H new ATOM 0 HG3 LYS A 42 6.115 -2.967 12.307 1.00 0.00 H new ATOM 0 HD2 LYS A 42 6.365 -5.424 12.937 1.00 0.00 H new ATOM 0 HD3 LYS A 42 7.046 -5.720 11.349 1.00 0.00 H new ATOM 0 HE2 LYS A 42 8.900 -5.494 12.854 1.00 0.00 H new ATOM 0 HE3 LYS A 42 8.867 -4.034 11.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 9.234 -3.569 14.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 7.779 -2.875 13.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 7.751 -4.291 14.623 1.00 0.00 H new ATOM 632 N SER A 43 4.508 -3.455 8.364 1.00 0.00 N ATOM 633 CA SER A 43 4.854 -3.104 6.989 1.00 0.00 C ATOM 634 C SER A 43 3.622 -2.729 6.150 1.00 0.00 C ATOM 635 O SER A 43 3.503 -3.119 4.993 1.00 0.00 O ATOM 636 CB SER A 43 5.623 -4.279 6.382 1.00 0.00 C ATOM 637 OG SER A 43 6.652 -4.665 7.278 1.00 0.00 O ATOM 0 H SER A 43 4.520 -4.460 8.535 1.00 0.00 H new ATOM 0 HA SER A 43 5.480 -2.211 6.991 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.949 -5.116 6.198 1.00 0.00 H new ATOM 0 HB3 SER A 43 6.048 -3.995 5.419 1.00 0.00 H new ATOM 0 HG SER A 43 7.150 -5.419 6.899 1.00 0.00 H new ATOM 643 N ALA A 44 2.726 -1.952 6.752 1.00 0.00 N ATOM 644 CA ALA A 44 1.518 -1.359 6.212 1.00 0.00 C ATOM 645 C ALA A 44 1.473 0.082 6.719 1.00 0.00 C ATOM 646 O ALA A 44 1.512 1.049 5.966 1.00 0.00 O ATOM 647 CB ALA A 44 0.323 -2.166 6.739 1.00 0.00 C ATOM 0 H ALA A 44 2.846 -1.699 7.733 1.00 0.00 H new ATOM 0 HA ALA A 44 1.492 -1.368 5.122 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.602 -1.743 6.349 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.413 -3.203 6.415 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.309 -2.126 7.828 1.00 0.00 H new ATOM 653 N HIS A 45 1.463 0.212 8.041 1.00 0.00 N ATOM 654 CA HIS A 45 1.355 1.477 8.749 1.00 0.00 C ATOM 655 C HIS A 45 2.693 2.181 8.949 1.00 0.00 C ATOM 656 O HIS A 45 2.729 3.224 9.601 1.00 0.00 O ATOM 657 CB HIS A 45 0.684 1.213 10.093 1.00 0.00 C ATOM 658 CG HIS A 45 -0.812 1.323 10.040 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.575 1.828 11.060 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.634 1.085 8.966 1.00 0.00 C ATOM 661 CE1 HIS A 45 -2.834 1.893 10.614 1.00 0.00 C ATOM 662 NE2 HIS A 45 -2.926 1.457 9.345 1.00 0.00 N ATOM 0 H HIS A 45 1.532 -0.589 8.668 1.00 0.00 H new ATOM 0 HA HIS A 45 0.759 2.154 8.137 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.956 0.215 10.438 1.00 0.00 H new ATOM 0 HB3 HIS A 45 1.068 1.920 10.828 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.245 2.103 11.985 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.337 0.685 8.008 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.670 2.250 11.198 1.00 0.00 H new ATOM 670 N LYS A 46 3.774 1.658 8.375 1.00 0.00 N ATOM 671 CA LYS A 46 4.996 2.426 8.239 1.00 0.00 C ATOM 672 C LYS A 46 4.962 3.067 6.853 1.00 0.00 C ATOM 673 O LYS A 46 3.885 3.327 6.317 1.00 0.00 O ATOM 674 CB LYS A 46 6.224 1.541 8.517 1.00 0.00 C ATOM 675 CG LYS A 46 7.314 2.366 9.220 1.00 0.00 C ATOM 676 CD LYS A 46 8.639 1.595 9.323 1.00 0.00 C ATOM 677 CE LYS A 46 9.781 2.511 9.797 1.00 0.00 C ATOM 678 NZ LYS A 46 10.320 3.345 8.700 1.00 0.00 N ATOM 0 H LYS A 46 3.823 0.711 8.000 1.00 0.00 H new ATOM 0 HA LYS A 46 5.074 3.225 8.977 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.939 0.693 9.140 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.609 1.134 7.582 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.476 3.295 8.673 1.00 0.00 H new ATOM 0 HG3 LYS A 46 6.975 2.640 10.219 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.525 0.762 10.017 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.891 1.168 8.352 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.419 3.156 10.597 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.582 1.903 10.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 10.781 4.187 9.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 11.015 2.795 8.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.543 3.639 8.074 1.00 0.00 H new ATOM 692 N ASP A 47 6.132 3.307 6.266 1.00 0.00 N ATOM 693 CA ASP A 47 6.285 4.003 4.998 1.00 0.00 C ATOM 694 C ASP A 47 5.454 3.319 3.920 1.00 0.00 C ATOM 695 O ASP A 47 4.828 3.991 3.101 1.00 0.00 O ATOM 696 CB ASP A 47 7.770 4.073 4.621 1.00 0.00 C ATOM 697 CG ASP A 47 8.618 4.493 5.809 1.00 0.00 C ATOM 698 OD1 ASP A 47 8.792 3.619 6.690 1.00 0.00 O ATOM 699 OD2 ASP A 47 9.010 5.672 5.885 1.00 0.00 O ATOM 0 H ASP A 47 7.021 3.014 6.672 1.00 0.00 H new ATOM 0 HA ASP A 47 5.917 5.025 5.093 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.102 3.100 4.259 1.00 0.00 H new ATOM 0 HB3 ASP A 47 7.908 4.781 3.804 1.00 0.00 H new ATOM 704 N ALA A 48 5.442 1.981 3.995 1.00 0.00 N ATOM 705 CA ALA A 48 4.577 1.058 3.279 1.00 0.00 C ATOM 706 C ALA A 48 3.336 1.737 2.701 1.00 0.00 C ATOM 707 O ALA A 48 3.280 1.911 1.484 1.00 0.00 O ATOM 708 CB ALA A 48 4.212 -0.105 4.206 1.00 0.00 C ATOM 0 H ALA A 48 6.090 1.487 4.608 1.00 0.00 H new ATOM 0 HA ALA A 48 5.123 0.675 2.417 1.00 0.00 H new ATOM 0 HB1 ALA A 48 3.563 -0.802 3.676 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.120 -0.620 4.518 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.693 0.279 5.084 1.00 0.00 H new ATOM 714 N CYS A 49 2.353 2.106 3.536 1.00 0.00 N ATOM 715 CA CYS A 49 1.145 2.767 3.057 1.00 0.00 C ATOM 716 C CYS A 49 1.147 4.268 3.395 1.00 0.00 C ATOM 717 O CYS A 49 1.078 5.108 2.494 1.00 0.00 O ATOM 718 CB CYS A 49 -0.132 2.067 3.469 1.00 0.00 C ATOM 719 SG CYS A 49 -0.203 0.258 3.222 1.00 0.00 S ATOM 0 H CYS A 49 2.377 1.955 4.544 1.00 0.00 H new ATOM 0 HA CYS A 49 1.163 2.688 1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.305 2.272 4.526 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.958 2.517 2.918 1.00 0.00 H new ATOM 724 N LYS A 50 1.197 4.656 4.677 1.00 0.00 N ATOM 725 CA LYS A 50 1.006 6.045 5.110 1.00 0.00 C ATOM 726 C LYS A 50 2.161 7.027 4.812 1.00 0.00 C ATOM 727 O LYS A 50 2.380 7.958 5.595 1.00 0.00 O ATOM 728 CB LYS A 50 0.676 6.053 6.609 1.00 0.00 C ATOM 729 CG LYS A 50 1.842 5.481 7.436 1.00 0.00 C ATOM 730 CD LYS A 50 2.302 6.351 8.618 1.00 0.00 C ATOM 731 CE LYS A 50 1.411 6.265 9.864 1.00 0.00 C ATOM 732 NZ LYS A 50 0.030 6.706 9.606 1.00 0.00 N ATOM 0 H LYS A 50 1.372 4.010 5.447 1.00 0.00 H new ATOM 0 HA LYS A 50 0.184 6.424 4.504 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.462 7.072 6.932 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.224 5.466 6.790 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.548 4.504 7.819 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.692 5.321 6.772 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.316 6.060 8.893 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.346 7.390 8.291 1.00 0.00 H new ATOM 0 HE2 LYS A 50 1.398 5.237 10.226 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.842 6.877 10.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.461 6.855 10.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.045 7.596 9.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.470 5.978 9.056 1.00 0.00 H new ATOM 746 N THR A 51 2.854 6.892 3.684 1.00 0.00 N ATOM 747 CA THR A 51 3.882 7.842 3.253 1.00 0.00 C ATOM 748 C THR A 51 3.759 8.163 1.769 1.00 0.00 C ATOM 749 O THR A 51 3.554 9.324 1.435 1.00 0.00 O ATOM 750 CB THR A 51 5.291 7.393 3.670 1.00 0.00 C ATOM 751 OG1 THR A 51 5.361 7.407 5.084 1.00 0.00 O ATOM 752 CG2 THR A 51 6.382 8.335 3.148 1.00 0.00 C ATOM 0 H THR A 51 2.719 6.115 3.037 1.00 0.00 H new ATOM 0 HA THR A 51 3.709 8.781 3.778 1.00 0.00 H new ATOM 0 HB THR A 51 5.460 6.401 3.251 1.00 0.00 H new ATOM 0 HG1 THR A 51 6.290 7.278 5.367 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.359 7.974 3.470 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.347 8.365 2.059 1.00 0.00 H new ATOM 0 HG23 THR A 51 6.217 9.337 3.544 1.00 0.00 H new ATOM 760 N CYS A 52 3.873 7.175 0.880 1.00 0.00 N ATOM 761 CA CYS A 52 3.929 7.428 -0.560 1.00 0.00 C ATOM 762 C CYS A 52 2.781 8.326 -1.049 1.00 0.00 C ATOM 763 O CYS A 52 2.993 9.278 -1.798 1.00 0.00 O ATOM 764 CB CYS A 52 3.937 6.114 -1.282 1.00 0.00 C ATOM 765 SG CYS A 52 3.998 6.434 -3.067 1.00 0.00 S ATOM 0 H CYS A 52 3.929 6.189 1.134 1.00 0.00 H new ATOM 0 HA CYS A 52 4.846 7.975 -0.777 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.797 5.519 -0.975 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.046 5.539 -1.031 1.00 0.00 H new ATOM 770 N HIS A 53 1.562 8.047 -0.584 1.00 0.00 N ATOM 771 CA HIS A 53 0.388 8.871 -0.862 1.00 0.00 C ATOM 772 C HIS A 53 0.612 10.319 -0.398 1.00 0.00 C ATOM 773 O HIS A 53 0.352 11.269 -1.140 1.00 0.00 O ATOM 774 CB HIS A 53 -0.834 8.258 -0.164 1.00 0.00 C ATOM 775 CG HIS A 53 -0.976 6.774 -0.391 1.00 0.00 C ATOM 776 ND1 HIS A 53 -0.682 5.786 0.517 1.00 0.00 N ATOM 777 CD2 HIS A 53 -1.288 6.164 -1.576 1.00 0.00 C ATOM 778 CE1 HIS A 53 -0.833 4.611 -0.109 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.209 4.777 -1.390 1.00 0.00 N ATOM 0 H HIS A 53 1.362 7.236 0.001 1.00 0.00 H new ATOM 0 HA HIS A 53 0.214 8.895 -1.938 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.764 8.448 0.907 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.734 8.759 -0.519 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -0.401 5.922 1.488 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -1.550 6.665 -2.496 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -0.673 3.650 0.357 1.00 0.00 H new ATOM 787 N LYS A 54 1.112 10.466 0.835 1.00 0.00 N ATOM 788 CA LYS A 54 1.420 11.724 1.512 1.00 0.00 C ATOM 789 C LYS A 54 2.649 12.370 0.875 1.00 0.00 C ATOM 790 O LYS A 54 3.719 12.465 1.471 1.00 0.00 O ATOM 791 CB LYS A 54 1.620 11.457 3.012 1.00 0.00 C ATOM 792 CG LYS A 54 0.286 11.263 3.735 1.00 0.00 C ATOM 793 CD LYS A 54 0.407 10.584 5.107 1.00 0.00 C ATOM 794 CE LYS A 54 1.510 11.145 6.023 1.00 0.00 C ATOM 795 NZ LYS A 54 2.856 10.614 5.707 1.00 0.00 N ATOM 0 H LYS A 54 1.324 9.657 1.420 1.00 0.00 H new ATOM 0 HA LYS A 54 0.592 12.424 1.402 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.238 10.569 3.144 1.00 0.00 H new ATOM 0 HB3 LYS A 54 2.160 12.291 3.461 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.189 12.235 3.864 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -0.373 10.667 3.104 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -0.549 10.670 5.623 1.00 0.00 H new ATOM 0 HD3 LYS A 54 0.591 9.521 4.953 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.526 12.232 5.938 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.268 10.910 7.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 3.447 10.634 6.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 2.772 9.635 5.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 3.296 11.200 4.969 1.00 0.00 H new ATOM 809 N SER A 55 2.442 12.830 -0.354 1.00 0.00 N ATOM 810 CA SER A 55 3.415 13.423 -1.251 1.00 0.00 C ATOM 811 C SER A 55 2.645 13.880 -2.487 1.00 0.00 C ATOM 812 O SER A 55 2.828 14.999 -2.959 1.00 0.00 O ATOM 813 CB SER A 55 4.497 12.394 -1.618 1.00 0.00 C ATOM 814 OG SER A 55 5.367 12.885 -2.620 1.00 0.00 O ATOM 0 H SER A 55 1.515 12.793 -0.778 1.00 0.00 H new ATOM 0 HA SER A 55 3.926 14.266 -0.786 1.00 0.00 H new ATOM 0 HB2 SER A 55 5.073 12.139 -0.729 1.00 0.00 H new ATOM 0 HB3 SER A 55 4.023 11.476 -1.965 1.00 0.00 H new ATOM 0 HG SER A 55 4.967 12.736 -3.502 1.00 0.00 H new ATOM 820 N ASN A 56 1.781 12.997 -3.004 1.00 0.00 N ATOM 821 CA ASN A 56 1.178 13.161 -4.313 1.00 0.00 C ATOM 822 C ASN A 56 -0.316 13.439 -4.181 1.00 0.00 C ATOM 823 O ASN A 56 -0.773 14.519 -4.542 1.00 0.00 O ATOM 824 CB ASN A 56 1.445 11.915 -5.170 1.00 0.00 C ATOM 825 CG ASN A 56 2.922 11.725 -5.526 1.00 0.00 C ATOM 826 OD1 ASN A 56 3.823 12.247 -4.874 1.00 0.00 O ATOM 827 ND2 ASN A 56 3.189 10.957 -6.579 1.00 0.00 N ATOM 0 H ASN A 56 1.486 12.150 -2.517 1.00 0.00 H new ATOM 0 HA ASN A 56 1.629 14.019 -4.811 1.00 0.00 H new ATOM 0 HB2 ASN A 56 1.092 11.033 -4.635 1.00 0.00 H new ATOM 0 HB3 ASN A 56 0.864 11.984 -6.089 1.00 0.00 H new ATOM 0 HD21 ASN A 56 4.156 10.792 -6.858 1.00 0.00 H new ATOM 0 HD22 ASN A 56 2.427 10.533 -7.107 1.00 0.00 H new ATOM 834 N ASN A 57 -1.094 12.452 -3.722 1.00 0.00 N ATOM 835 CA ASN A 57 -2.543 12.418 -3.900 1.00 0.00 C ATOM 836 C ASN A 57 -3.108 11.139 -3.277 1.00 0.00 C ATOM 837 O ASN A 57 -2.383 10.371 -2.643 1.00 0.00 O ATOM 838 CB ASN A 57 -2.915 12.478 -5.400 1.00 0.00 C ATOM 839 CG ASN A 57 -2.462 11.246 -6.192 1.00 0.00 C ATOM 840 OD1 ASN A 57 -1.540 10.537 -5.801 1.00 0.00 O ATOM 841 ND2 ASN A 57 -3.100 10.982 -7.328 1.00 0.00 N ATOM 0 H ASN A 57 -0.728 11.648 -3.212 1.00 0.00 H new ATOM 0 HA ASN A 57 -2.973 13.288 -3.404 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -3.996 12.583 -5.494 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -2.468 13.369 -5.842 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -2.826 10.178 -7.892 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -3.864 11.584 -7.636 1.00 0.00 H new ATOM 848 N GLY A 58 -4.403 10.893 -3.493 1.00 0.00 N ATOM 849 CA GLY A 58 -5.043 9.630 -3.166 1.00 0.00 C ATOM 850 C GLY A 58 -5.400 9.555 -1.678 1.00 0.00 C ATOM 851 O GLY A 58 -5.893 10.537 -1.122 1.00 0.00 O ATOM 0 H GLY A 58 -5.038 11.577 -3.905 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -5.946 9.512 -3.765 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -4.379 8.806 -3.425 1.00 0.00 H new ATOM 855 N PRO A 59 -5.199 8.407 -1.013 1.00 0.00 N ATOM 856 CA PRO A 59 -5.669 8.187 0.347 1.00 0.00 C ATOM 857 C PRO A 59 -4.740 8.850 1.372 1.00 0.00 C ATOM 858 O PRO A 59 -4.085 8.178 2.167 1.00 0.00 O ATOM 859 CB PRO A 59 -5.730 6.665 0.485 1.00 0.00 C ATOM 860 CG PRO A 59 -4.591 6.191 -0.410 1.00 0.00 C ATOM 861 CD PRO A 59 -4.667 7.177 -1.574 1.00 0.00 C ATOM 0 HA PRO A 59 -6.642 8.638 0.540 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.589 6.348 1.518 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -6.691 6.269 0.158 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -3.628 6.234 0.099 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.732 5.161 -0.738 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -3.683 7.341 -2.013 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -5.311 6.798 -2.367 1.00 0.00 H new ATOM 869 N THR A 60 -4.694 10.184 1.353 1.00 0.00 N ATOM 870 CA THR A 60 -3.716 10.979 2.089 1.00 0.00 C ATOM 871 C THR A 60 -4.369 11.917 3.111 1.00 0.00 C ATOM 872 O THR A 60 -3.940 13.060 3.264 1.00 0.00 O ATOM 873 CB THR A 60 -2.798 11.701 1.087 1.00 0.00 C ATOM 874 OG1 THR A 60 -1.811 12.417 1.794 1.00 0.00 O ATOM 875 CG2 THR A 60 -3.500 12.685 0.145 1.00 0.00 C ATOM 0 H THR A 60 -5.349 10.750 0.814 1.00 0.00 H new ATOM 0 HA THR A 60 -3.098 10.315 2.694 1.00 0.00 H new ATOM 0 HB THR A 60 -2.386 10.909 0.461 1.00 0.00 H new ATOM 0 HG1 THR A 60 -2.240 12.997 2.457 1.00 0.00 H new ATOM 0 HG21 THR A 60 -2.765 13.139 -0.520 1.00 0.00 H new ATOM 0 HG22 THR A 60 -4.245 12.153 -0.447 1.00 0.00 H new ATOM 0 HG23 THR A 60 -3.990 13.463 0.731 1.00 0.00 H new ATOM 883 N LYS A 61 -5.375 11.432 3.846 1.00 0.00 N ATOM 884 CA LYS A 61 -6.050 12.223 4.875 1.00 0.00 C ATOM 885 C LYS A 61 -6.621 11.350 5.999 1.00 0.00 C ATOM 886 O LYS A 61 -7.607 11.733 6.627 1.00 0.00 O ATOM 887 CB LYS A 61 -7.096 13.149 4.236 1.00 0.00 C ATOM 888 CG LYS A 61 -8.148 12.309 3.514 1.00 0.00 C ATOM 889 CD LYS A 61 -9.213 13.109 2.749 1.00 0.00 C ATOM 890 CE LYS A 61 -10.384 13.594 3.618 1.00 0.00 C ATOM 891 NZ LYS A 61 -9.990 14.619 4.605 1.00 0.00 N ATOM 0 H LYS A 61 -5.741 10.485 3.744 1.00 0.00 H new ATOM 0 HA LYS A 61 -5.308 12.858 5.359 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.569 13.764 5.002 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -6.614 13.829 3.534 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -7.641 11.646 2.813 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.649 11.676 4.246 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -8.738 13.973 2.285 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -9.606 12.490 1.943 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -11.163 14.000 2.973 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -10.817 12.742 4.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -10.809 15.220 4.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -9.655 14.154 5.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -9.227 15.206 4.211 1.00 0.00 H new ATOM 905 N CYS A 62 -6.019 10.167 6.201 1.00 0.00 N ATOM 906 CA CYS A 62 -6.606 9.020 6.896 1.00 0.00 C ATOM 907 C CYS A 62 -7.945 8.625 6.248 1.00 0.00 C ATOM 908 O CYS A 62 -8.449 9.328 5.371 1.00 0.00 O ATOM 909 CB CYS A 62 -6.677 9.248 8.395 1.00 0.00 C ATOM 910 SG CYS A 62 -7.022 7.726 9.341 1.00 0.00 S ATOM 0 H CYS A 62 -5.072 9.980 5.870 1.00 0.00 H new ATOM 0 HA CYS A 62 -5.949 8.158 6.779 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -5.733 9.673 8.736 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.453 9.983 8.607 1.00 0.00 H new ATOM 915 N GLY A 63 -8.490 7.449 6.568 1.00 0.00 N ATOM 916 CA GLY A 63 -9.749 6.977 5.999 1.00 0.00 C ATOM 917 C GLY A 63 -9.620 6.486 4.550 1.00 0.00 C ATOM 918 O GLY A 63 -10.167 5.448 4.215 1.00 0.00 O ATOM 0 H GLY A 63 -8.068 6.798 7.230 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.136 6.166 6.616 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -10.481 7.784 6.037 1.00 0.00 H new ATOM 922 N GLY A 64 -8.908 7.220 3.690 1.00 0.00 N ATOM 923 CA GLY A 64 -8.733 6.979 2.262 1.00 0.00 C ATOM 924 C GLY A 64 -8.838 5.515 1.812 1.00 0.00 C ATOM 925 O GLY A 64 -9.655 5.194 0.954 1.00 0.00 O ATOM 0 H GLY A 64 -8.407 8.053 3.998 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -9.480 7.560 1.721 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.756 7.361 1.966 1.00 0.00 H new ATOM 929 N CYS A 65 -7.986 4.641 2.360 1.00 0.00 N ATOM 930 CA CYS A 65 -7.864 3.234 1.963 1.00 0.00 C ATOM 931 C CYS A 65 -8.555 2.280 2.955 1.00 0.00 C ATOM 932 O CYS A 65 -8.305 1.078 2.930 1.00 0.00 O ATOM 933 CB CYS A 65 -6.394 2.916 1.805 1.00 0.00 C ATOM 934 SG CYS A 65 -5.647 2.870 3.455 1.00 0.00 S ATOM 0 H CYS A 65 -7.346 4.900 3.111 1.00 0.00 H new ATOM 0 HA CYS A 65 -8.379 3.083 1.014 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -6.264 1.958 1.302 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -5.906 3.670 1.187 1.00 0.00 H new ATOM 939 N HIS A 66 -9.427 2.806 3.818 1.00 0.00 N ATOM 940 CA HIS A 66 -10.138 2.077 4.860 1.00 0.00 C ATOM 941 C HIS A 66 -11.615 2.464 4.816 1.00 0.00 C ATOM 942 O HIS A 66 -11.983 3.572 5.203 1.00 0.00 O ATOM 943 CB HIS A 66 -9.542 2.437 6.223 1.00 0.00 C ATOM 944 CG HIS A 66 -8.295 1.661 6.545 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.271 0.318 6.834 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.081 2.184 6.890 1.00 0.00 C ATOM 947 CE1 HIS A 66 -7.072 0.038 7.364 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.311 1.148 7.429 1.00 0.00 N ATOM 0 H HIS A 66 -9.665 3.798 3.805 1.00 0.00 H new ATOM 0 HA HIS A 66 -10.041 1.003 4.701 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.315 3.503 6.243 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.286 2.255 6.998 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -9.029 -0.346 6.674 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -6.772 3.212 6.769 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.759 -0.942 7.693 1.00 0.00 H new ATOM 956 N ILE A 67 -12.469 1.561 4.333 1.00 0.00 N ATOM 957 CA ILE A 67 -13.893 1.835 4.177 1.00 0.00 C ATOM 958 C ILE A 67 -14.574 1.835 5.559 1.00 0.00 C ATOM 959 O ILE A 67 -15.241 0.875 5.937 1.00 0.00 O ATOM 960 CB ILE A 67 -14.498 0.867 3.137 1.00 0.00 C ATOM 961 CG1 ILE A 67 -13.801 1.080 1.774 1.00 0.00 C ATOM 962 CG2 ILE A 67 -16.007 1.110 2.955 1.00 0.00 C ATOM 963 CD1 ILE A 67 -13.948 -0.117 0.833 1.00 0.00 C ATOM 0 H ILE A 67 -12.192 0.624 4.041 1.00 0.00 H new ATOM 0 HA ILE A 67 -14.067 2.832 3.773 1.00 0.00 H new ATOM 0 HB ILE A 67 -14.346 -0.150 3.497 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -14.217 1.966 1.294 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -12.742 1.276 1.941 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -16.401 0.412 2.216 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -16.517 0.958 3.906 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -16.172 2.132 2.613 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -13.438 0.094 -0.107 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -13.507 -1.000 1.296 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -15.005 -0.299 0.639 1.00 0.00 H new ATOM 975 N LYS A 68 -14.401 2.949 6.279 1.00 0.00 N ATOM 976 CA LYS A 68 -14.791 3.201 7.661 1.00 0.00 C ATOM 977 C LYS A 68 -13.854 2.519 8.660 1.00 0.00 C ATOM 978 O LYS A 68 -12.838 1.936 8.229 1.00 0.00 O ATOM 979 CB LYS A 68 -16.273 2.914 7.948 1.00 0.00 C ATOM 980 CG LYS A 68 -17.196 3.743 7.044 1.00 0.00 C ATOM 981 CD LYS A 68 -18.668 3.660 7.478 1.00 0.00 C ATOM 982 CE LYS A 68 -18.924 4.381 8.815 1.00 0.00 C ATOM 983 NZ LYS A 68 -20.360 4.424 9.162 1.00 0.00 N ATOM 984 OXT LYS A 68 -14.126 2.665 9.874 1.00 0.00 O ATOM 0 H LYS A 68 -13.945 3.764 5.870 1.00 0.00 H new ATOM 0 HA LYS A 68 -14.678 4.275 7.805 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -16.474 1.853 7.799 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -16.491 3.136 8.993 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -16.874 4.784 7.057 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -17.103 3.394 6.016 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -19.298 4.099 6.704 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -18.959 2.614 7.570 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -18.375 3.875 9.609 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -18.536 5.398 8.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -20.483 4.918 10.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -20.882 4.930 8.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -20.727 3.454 9.244 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.609 -6.706 -5.105 1.00 0.00 FE HETATM 1000 CHA HEC A 69 3.982 -9.403 -2.988 1.00 0.00 C HETATM 1001 CHB HEC A 69 6.411 -8.720 -7.232 1.00 0.00 C HETATM 1002 CHC HEC A 69 4.790 -4.092 -7.319 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.020 -4.627 -2.799 1.00 0.00 C HETATM 1004 NA HEC A 69 5.111 -8.687 -5.103 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.709 -9.603 -4.166 1.00 0.00 C HETATM 1006 C2A HEC A 69 5.127 -10.899 -4.641 1.00 0.00 C HETATM 1007 C3A HEC A 69 5.923 -10.697 -5.746 1.00 0.00 C HETATM 1008 C4A HEC A 69 5.842 -9.297 -6.086 1.00 0.00 C HETATM 1009 CMA HEC A 69 6.747 -11.745 -6.453 1.00 0.00 C HETATM 1010 CAA HEC A 69 4.603 -12.229 -4.151 1.00 0.00 C HETATM 1011 CBA HEC A 69 3.072 -12.362 -4.235 1.00 0.00 C HETATM 1012 CGA HEC A 69 2.489 -11.930 -5.580 1.00 0.00 C HETATM 1013 O1A HEC A 69 1.479 -11.193 -5.571 1.00 0.00 O HETATM 1014 O2A HEC A 69 2.993 -12.372 -6.632 1.00 0.00 O HETATM 1015 NB HEC A 69 5.505 -6.431 -6.924 1.00 0.00 N HETATM 1016 C1B HEC A 69 6.198 -7.386 -7.602 1.00 0.00 C HETATM 1017 C2B HEC A 69 6.642 -6.796 -8.845 1.00 0.00 C HETATM 1018 C3B HEC A 69 6.135 -5.512 -8.899 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.429 -5.285 -7.659 1.00 0.00 C HETATM 1020 CMB HEC A 69 7.437 -7.511 -9.912 1.00 0.00 C HETATM 1021 CAB HEC A 69 6.212 -4.539 -10.066 1.00 0.00 C HETATM 1022 CBB HEC A 69 5.457 -5.029 -11.301 1.00 0.00 C HETATM 1023 NC HEC A 69 4.011 -4.726 -5.067 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.185 -3.858 -6.093 1.00 0.00 C HETATM 1025 C2C HEC A 69 3.636 -2.588 -5.689 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.208 -2.719 -4.387 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.397 -4.100 -4.023 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.586 -1.330 -6.512 1.00 0.00 C HETATM 1029 CAC HEC A 69 2.812 -1.606 -3.437 1.00 0.00 C HETATM 1030 CBC HEC A 69 1.417 -1.026 -3.681 1.00 0.00 C HETATM 1031 ND HEC A 69 3.655 -6.969 -3.216 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.137 -5.963 -2.469 1.00 0.00 C HETATM 1033 C2D HEC A 69 2.705 -6.517 -1.213 1.00 0.00 C HETATM 1034 C3D HEC A 69 2.937 -7.875 -1.263 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.545 -8.152 -2.550 1.00 0.00 C HETATM 1036 CMD HEC A 69 2.133 -5.748 -0.042 1.00 0.00 C HETATM 1037 CAD HEC A 69 2.858 -8.812 -0.076 1.00 0.00 C HETATM 1038 CBD HEC A 69 1.464 -9.167 0.455 1.00 0.00 C HETATM 1039 CGD HEC A 69 1.564 -9.896 1.798 1.00 0.00 C HETATM 1040 O1D HEC A 69 2.587 -9.690 2.490 1.00 0.00 O HETATM 1041 O2D HEC A 69 0.615 -10.638 2.129 1.00 0.00 O HETATM 0 HMD3 HEC A 69 2.863 -5.017 0.305 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.224 -5.233 -0.354 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 1.899 -6.439 0.768 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 4.599 -1.029 -6.779 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 3.011 -1.512 -7.420 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.112 -0.536 -5.935 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 8.383 -7.855 -9.492 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.869 -8.367 -10.276 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 7.634 -6.828 -10.738 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 7.473 -12.167 -5.758 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 6.093 -12.536 -6.819 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 7.271 -11.290 -7.293 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 0.872 -8.259 0.572 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 0.944 -9.796 -0.268 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 1.365 -0.614 -4.689 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 0.671 -1.814 -3.573 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 1.219 -0.237 -2.956 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.879 -5.978 -11.632 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 4.404 -5.166 -11.053 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 5.549 -4.293 -12.099 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 2.796 -13.399 -4.046 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 2.620 -11.763 -3.444 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 3.361 -9.740 -0.346 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 3.426 -8.368 0.741 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 5.060 -13.027 -4.736 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 4.915 -12.373 -3.117 1.00 0.00 H new HETATM 0 HHD HEC A 69 2.607 -3.948 -2.053 1.00 0.00 H new HETATM 0 HHC HEC A 69 4.765 -3.295 -8.062 1.00 0.00 H new HETATM 0 HHB HEC A 69 7.048 -9.339 -7.864 1.00 0.00 H new HETATM 0 HHA HEC A 69 3.743 -10.274 -2.377 1.00 0.00 H new HETATM 0 H2D HEC A 69 0.891 -11.209 2.876 1.00 0.00 H new HETATM 0 H2A HEC A 69 3.044 -11.654 -7.297 1.00 0.00 H new HETATM 1074 FE HEC A 70 -1.395 3.362 -2.781 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.886 5.076 -4.529 1.00 0.00 C HETATM 1076 CHB HEC A 70 -3.821 1.558 -1.030 1.00 0.00 C HETATM 1077 CHC HEC A 70 1.073 1.696 -0.970 1.00 0.00 C HETATM 1078 CHD HEC A 70 1.032 5.185 -4.421 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.463 3.375 -2.723 1.00 0.00 N HETATM 1080 C1A HEC A 70 -4.264 4.147 -3.539 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.633 3.804 -3.222 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.612 2.775 -2.309 1.00 0.00 C HETATM 1083 C4A HEC A 70 -4.233 2.528 -1.958 1.00 0.00 C HETATM 1084 CMA HEC A 70 -6.817 2.001 -1.829 1.00 0.00 C HETATM 1085 CAA HEC A 70 -6.875 4.426 -3.808 1.00 0.00 C HETATM 1086 CBA HEC A 70 -7.295 3.813 -5.144 1.00 0.00 C HETATM 1087 CGA HEC A 70 -8.515 4.546 -5.679 1.00 0.00 C HETATM 1088 O1A HEC A 70 -8.353 5.748 -5.979 1.00 0.00 O HETATM 1089 O2A HEC A 70 -9.585 3.905 -5.743 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.376 1.876 -1.279 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.480 1.322 -0.707 1.00 0.00 C HETATM 1092 C2B HEC A 70 -2.026 0.394 0.309 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.657 0.537 0.420 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.249 1.385 -0.678 1.00 0.00 C HETATM 1095 CMB HEC A 70 -2.898 -0.579 1.061 1.00 0.00 C HETATM 1096 CAB HEC A 70 0.271 -0.051 1.484 1.00 0.00 C HETATM 1097 CBB HEC A 70 0.510 -1.553 1.313 1.00 0.00 C HETATM 1098 NC HEC A 70 0.679 3.385 -2.745 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.465 2.619 -1.933 1.00 0.00 C HETATM 1100 C2C HEC A 70 2.843 2.950 -2.204 1.00 0.00 C HETATM 1101 C3C HEC A 70 2.829 3.972 -3.138 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.448 4.221 -3.489 1.00 0.00 C HETATM 1103 CMC HEC A 70 4.041 2.330 -1.504 1.00 0.00 C HETATM 1104 CAC HEC A 70 4.000 4.743 -3.728 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.393 4.121 -3.610 1.00 0.00 C HETATM 1106 ND HEC A 70 -1.424 4.853 -4.257 1.00 0.00 N HETATM 1107 C1D HEC A 70 -0.302 5.430 -4.761 1.00 0.00 C HETATM 1108 C2D HEC A 70 -0.723 6.413 -5.725 1.00 0.00 C HETATM 1109 C3D HEC A 70 -2.096 6.345 -5.827 1.00 0.00 C HETATM 1110 C4D HEC A 70 -2.549 5.388 -4.831 1.00 0.00 C HETATM 1111 CMD HEC A 70 0.186 7.354 -6.476 1.00 0.00 C HETATM 1112 CAD HEC A 70 -2.918 7.149 -6.821 1.00 0.00 C HETATM 1113 CBD HEC A 70 -2.637 6.768 -8.291 1.00 0.00 C HETATM 1114 CGD HEC A 70 -2.423 7.940 -9.255 1.00 0.00 C HETATM 1115 O1D HEC A 70 -2.651 7.735 -10.467 1.00 0.00 O HETATM 1116 O2D HEC A 70 -1.928 9.006 -8.828 1.00 0.00 O HETATM 0 HMD3 HEC A 70 0.727 7.980 -5.767 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 0.897 6.778 -7.068 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 -0.409 7.984 -7.137 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 3.981 2.530 -0.434 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 4.044 1.253 -1.673 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 4.959 2.762 -1.903 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.665 -0.032 1.609 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.373 -1.261 0.356 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.287 -1.148 1.762 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.522 2.683 -1.354 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -7.298 1.514 -2.677 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.501 1.246 -1.109 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -1.752 6.133 -8.319 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -3.471 6.169 -8.657 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 5.642 3.984 -2.558 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.404 3.155 -4.114 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 6.126 4.781 -4.074 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -0.441 -2.082 1.377 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 0.965 -1.741 0.340 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 1.176 -1.907 2.099 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -6.476 3.879 -5.860 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -7.521 2.755 -5.015 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -3.977 7.002 -6.610 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -2.710 8.210 -6.681 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -7.694 4.321 -3.096 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -6.706 5.494 -3.945 1.00 0.00 H new HETATM 0 HHD HEC A 70 1.800 5.782 -4.912 1.00 0.00 H new HETATM 0 HHC HEC A 70 1.853 1.183 -0.408 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.585 0.958 -0.536 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.673 5.580 -5.091 1.00 0.00 H new HETATM 0 H2D HEC A 70 -1.982 9.694 -9.524 1.00 0.00 H new HETATM 0 H2A HEC A 70 -10.299 4.492 -6.068 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.614 1.316 8.369 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.526 -1.988 9.356 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.422 2.215 11.130 1.00 0.00 C HETATM 1152 CHC HEC A 71 -4.165 4.637 7.501 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.385 0.409 5.215 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.341 0.296 9.967 1.00 0.00 N HETATM 1155 C1A HEC A 71 -5.149 -1.039 10.189 1.00 0.00 C HETATM 1156 C2A HEC A 71 -5.722 -1.336 11.481 1.00 0.00 C HETATM 1157 C3A HEC A 71 -6.331 -0.188 11.942 1.00 0.00 C HETATM 1158 C4A HEC A 71 -6.051 0.864 10.989 1.00 0.00 C HETATM 1159 CMA HEC A 71 -7.125 -0.078 13.223 1.00 0.00 C HETATM 1160 CAA HEC A 71 -5.636 -2.665 12.200 1.00 0.00 C HETATM 1161 CBA HEC A 71 -6.748 -3.646 11.811 1.00 0.00 C HETATM 1162 CGA HEC A 71 -7.930 -3.690 12.775 1.00 0.00 C HETATM 1163 O1A HEC A 71 -7.889 -3.022 13.834 1.00 0.00 O HETATM 1164 O2A HEC A 71 -8.877 -4.432 12.449 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.218 3.107 9.151 1.00 0.00 N HETATM 1166 C1B HEC A 71 -5.981 3.234 10.269 1.00 0.00 C HETATM 1167 C2B HEC A 71 -6.225 4.646 10.466 1.00 0.00 C HETATM 1168 C3B HEC A 71 -5.559 5.329 9.465 1.00 0.00 C HETATM 1169 C4B HEC A 71 -4.914 4.336 8.639 1.00 0.00 C HETATM 1170 CMB HEC A 71 -7.068 5.229 11.572 1.00 0.00 C HETATM 1171 CAB HEC A 71 -5.440 6.828 9.248 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.311 7.437 10.081 1.00 0.00 C HETATM 1173 NC HEC A 71 -3.830 2.338 6.698 1.00 0.00 N HETATM 1174 C1C HEC A 71 -3.758 3.683 6.593 1.00 0.00 C HETATM 1175 C2C HEC A 71 -3.217 3.997 5.297 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.291 2.839 4.558 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.449 1.766 5.518 1.00 0.00 C HETATM 1178 CMC HEC A 71 -2.856 5.374 4.790 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.857 2.749 3.154 1.00 0.00 C HETATM 1180 CBC HEC A 71 -3.413 3.831 2.160 1.00 0.00 C HETATM 1181 ND HEC A 71 -4.010 -0.472 7.462 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.571 -0.589 6.174 1.00 0.00 C HETATM 1183 C2D HEC A 71 -3.303 -1.985 5.943 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.557 -2.664 7.113 1.00 0.00 C HETATM 1185 C4D HEC A 71 -4.055 -1.694 8.068 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.779 -2.569 4.660 1.00 0.00 C HETATM 1187 CAD HEC A 71 -3.362 -4.153 7.319 1.00 0.00 C HETATM 1188 CBD HEC A 71 -4.386 -5.041 6.597 1.00 0.00 C HETATM 1189 CGD HEC A 71 -5.801 -4.884 7.139 1.00 0.00 C HETATM 1190 O1D HEC A 71 -6.740 -5.145 6.355 1.00 0.00 O HETATM 1191 O2D HEC A 71 -5.925 -4.515 8.327 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.476 -2.353 3.851 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.809 -2.129 4.430 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.672 -3.648 4.769 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -3.743 6.008 4.795 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -2.094 5.811 5.435 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -2.470 5.298 3.773 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -8.085 4.845 11.495 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -6.646 4.948 12.537 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -7.082 6.315 11.484 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -7.971 -0.765 13.187 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -6.487 -0.332 14.069 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -7.491 0.942 13.338 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -4.382 -4.800 5.534 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -4.082 -6.084 6.688 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -3.707 4.812 2.534 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -2.330 3.796 2.044 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -3.887 3.654 1.194 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -4.503 7.260 11.139 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -3.364 6.976 9.802 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -4.260 8.510 9.896 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -7.116 -3.382 10.820 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -6.321 -4.646 11.736 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.363 -4.425 6.980 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -3.405 -4.367 8.387 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -4.669 -3.122 11.988 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -5.677 -2.490 13.275 1.00 0.00 H new HETATM 0 HHD HEC A 71 -3.181 0.113 4.186 1.00 0.00 H new HETATM 0 HHC HEC A 71 -3.889 5.676 7.321 1.00 0.00 H new HETATM 0 HHB HEC A 71 -7.087 2.485 11.951 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.403 -3.004 9.732 1.00 0.00 H new HETATM 0 H2D HEC A 71 -6.111 -5.293 8.893 1.00 0.00 H new