USER MOD reduce.3.24.130724 H: found=0, std=0, add=588, rem=0, adj=21 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 Set 1.1: A 56 ASN : amide:sc= -0.0187 K(o=-0.14,f=-1.3) USER MOD Set 1.2: A 57 ASN : amide:sc= -0.119 K(o=-0.14,f=-2.9!) USER MOD Set 2.1: A 54 LYS NZ :NH3+ -130:sc= 1.7 (180deg=0.999) USER MOD Set 2.2: A 60 THR OG1 : rot -25:sc= 0.829 USER MOD Set 3.1: A 8 ASN : amide:sc= 1.93 K(o=3,f=-0.84!) USER MOD Set 3.2: A 71 HEC O2D : rot 120:sc= 1.04 USER MOD Set 4.1: A 6 TYR OH : rot 30:sc= 0.965 USER MOD Set 4.2: A 36 LYS NZ :NH3+ 169:sc= 1.23 (180deg=1.1) USER MOD Set 4.3: A 69 HEC O2D : rot -95:sc= 1.2 USER MOD Single : A 1 ALA N :NH3+ -107:sc= 0.39 (180deg=0.0185) USER MOD Single : A 5 THR OG1 : rot 17:sc= 0.7 USER MOD Single : A 9 LYS NZ :NH3+ -169:sc= -0.0187 (180deg=-0.165) USER MOD Single : A 10 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00792) USER MOD Single : A 12 ASN : amide:sc= 1.13 K(o=1.1,f=-4.7!) USER MOD Single : A 14 THR OG1 : rot 180:sc=-0.00722 USER MOD Single : A 18 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0301) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 3:sc= 0.402 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0.0222 USER MOD Single : A 46 LYS NZ :NH3+ -179:sc= 1.03 (180deg=0.956) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 171:sc= 1.33 USER MOD Single : A 55 SER OG : rot 180:sc= 0 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 O2A : rot -130:sc= 0 USER MOD Single : A 70 HEC O2A : rot 179:sc= 0 USER MOD Single : A 70 HEC O2D : rot 167:sc= -0.206 USER MOD Single : A 71 HEC O2A : rot 167:sc= -1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.572 -10.718 -9.939 1.00 0.00 N ATOM 2 CA ALA A 1 -0.279 -9.908 -9.057 1.00 0.00 C ATOM 3 C ALA A 1 -0.743 -8.751 -9.927 1.00 0.00 C ATOM 4 O ALA A 1 -0.115 -8.584 -10.977 1.00 0.00 O ATOM 5 CB ALA A 1 -1.436 -10.726 -8.473 1.00 0.00 C ATOM 0 H1 ALA A 1 0.072 -11.592 -10.197 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.793 -10.178 -10.800 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.455 -10.958 -9.445 1.00 0.00 H new ATOM 0 HA ALA A 1 0.255 -9.548 -8.178 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.041 -10.090 -7.827 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.054 -11.112 -9.284 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.037 -11.558 -7.893 1.00 0.00 H new ATOM 13 N ASP A 2 -1.790 -8.037 -9.523 1.00 0.00 N ATOM 14 CA ASP A 2 -2.524 -7.030 -10.281 1.00 0.00 C ATOM 15 C ASP A 2 -3.405 -6.240 -9.304 1.00 0.00 C ATOM 16 O ASP A 2 -3.335 -5.014 -9.242 1.00 0.00 O ATOM 17 CB ASP A 2 -3.333 -7.676 -11.420 1.00 0.00 C ATOM 18 CG ASP A 2 -4.221 -8.851 -11.018 1.00 0.00 C ATOM 19 OD1 ASP A 2 -4.211 -9.212 -9.819 1.00 0.00 O ATOM 20 OD2 ASP A 2 -4.866 -9.387 -11.941 1.00 0.00 O ATOM 0 H ASP A 2 -2.176 -8.157 -8.586 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.832 -6.340 -10.764 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.960 -6.910 -11.875 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.637 -8.016 -12.187 1.00 0.00 H new ATOM 25 N VAL A 3 -4.147 -6.945 -8.462 1.00 0.00 N ATOM 26 CA VAL A 3 -4.840 -6.418 -7.297 1.00 0.00 C ATOM 27 C VAL A 3 -4.867 -7.502 -6.215 1.00 0.00 C ATOM 28 O VAL A 3 -4.919 -8.689 -6.527 1.00 0.00 O ATOM 29 CB VAL A 3 -6.241 -5.918 -7.697 1.00 0.00 C ATOM 30 CG1 VAL A 3 -7.150 -7.053 -8.191 1.00 0.00 C ATOM 31 CG2 VAL A 3 -6.924 -5.166 -6.547 1.00 0.00 C ATOM 0 H VAL A 3 -4.288 -7.948 -8.579 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.318 -5.554 -6.886 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.087 -5.227 -8.526 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.125 -6.647 -8.460 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.700 -7.526 -9.064 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.271 -7.793 -7.400 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.910 -4.829 -6.867 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.029 -5.830 -5.689 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.319 -4.304 -6.266 1.00 0.00 H new ATOM 41 N VAL A 4 -4.802 -7.096 -4.946 1.00 0.00 N ATOM 42 CA VAL A 4 -4.981 -7.949 -3.776 1.00 0.00 C ATOM 43 C VAL A 4 -5.891 -7.182 -2.803 1.00 0.00 C ATOM 44 O VAL A 4 -6.091 -5.976 -2.956 1.00 0.00 O ATOM 45 CB VAL A 4 -3.603 -8.352 -3.195 1.00 0.00 C ATOM 46 CG1 VAL A 4 -3.714 -9.144 -1.884 1.00 0.00 C ATOM 47 CG2 VAL A 4 -2.805 -9.194 -4.201 1.00 0.00 C ATOM 0 H VAL A 4 -4.616 -6.124 -4.698 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.465 -8.897 -4.013 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.087 -7.414 -2.989 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.716 -9.398 -1.526 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.225 -8.539 -1.135 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.280 -10.059 -2.058 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.842 -9.463 -3.767 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.362 -10.100 -4.439 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.644 -8.617 -5.112 1.00 0.00 H new ATOM 57 N THR A 5 -6.522 -7.860 -1.842 1.00 0.00 N ATOM 58 CA THR A 5 -7.491 -7.266 -0.927 1.00 0.00 C ATOM 59 C THR A 5 -7.517 -8.124 0.333 1.00 0.00 C ATOM 60 O THR A 5 -7.701 -9.334 0.227 1.00 0.00 O ATOM 61 CB THR A 5 -8.860 -7.205 -1.625 1.00 0.00 C ATOM 62 OG1 THR A 5 -8.853 -6.155 -2.572 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.032 -6.983 -0.664 1.00 0.00 C ATOM 0 H THR A 5 -6.369 -8.855 -1.677 1.00 0.00 H new ATOM 0 HA THR A 5 -7.225 -6.247 -0.648 1.00 0.00 H new ATOM 0 HB THR A 5 -9.009 -8.176 -2.096 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.929 -5.887 -2.756 1.00 0.00 H new ATOM 0 HG21 THR A 5 -10.964 -6.951 -1.228 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.072 -7.800 0.056 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.895 -6.040 -0.135 1.00 0.00 H new ATOM 71 N TYR A 6 -7.296 -7.505 1.499 1.00 0.00 N ATOM 72 CA TYR A 6 -7.264 -8.147 2.807 1.00 0.00 C ATOM 73 C TYR A 6 -8.429 -7.592 3.637 1.00 0.00 C ATOM 74 O TYR A 6 -8.910 -6.482 3.381 1.00 0.00 O ATOM 75 CB TYR A 6 -5.910 -7.867 3.492 1.00 0.00 C ATOM 76 CG TYR A 6 -4.689 -8.689 3.073 1.00 0.00 C ATOM 77 CD1 TYR A 6 -4.721 -9.576 1.978 1.00 0.00 C ATOM 78 CD2 TYR A 6 -3.494 -8.567 3.811 1.00 0.00 C ATOM 79 CE1 TYR A 6 -3.587 -10.331 1.636 1.00 0.00 C ATOM 80 CE2 TYR A 6 -2.353 -9.318 3.463 1.00 0.00 C ATOM 81 CZ TYR A 6 -2.405 -10.216 2.383 1.00 0.00 C ATOM 82 OH TYR A 6 -1.360 -11.041 2.084 1.00 0.00 O ATOM 0 H TYR A 6 -7.128 -6.500 1.553 1.00 0.00 H new ATOM 0 HA TYR A 6 -7.370 -9.228 2.711 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -5.671 -6.816 3.333 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.048 -8.004 4.565 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.626 -9.676 1.397 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.452 -7.891 4.652 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.625 -11.004 0.793 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.439 -9.203 4.026 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.384 -11.267 1.131 1.00 0.00 H new ATOM 92 N GLU A 7 -8.897 -8.376 4.614 1.00 0.00 N ATOM 93 CA GLU A 7 -10.020 -8.006 5.461 1.00 0.00 C ATOM 94 C GLU A 7 -9.552 -7.431 6.796 1.00 0.00 C ATOM 95 O GLU A 7 -8.454 -7.738 7.254 1.00 0.00 O ATOM 96 CB GLU A 7 -10.955 -9.200 5.674 1.00 0.00 C ATOM 97 CG GLU A 7 -11.442 -9.781 4.341 1.00 0.00 C ATOM 98 CD GLU A 7 -12.832 -10.380 4.495 1.00 0.00 C ATOM 99 OE1 GLU A 7 -13.773 -9.561 4.599 1.00 0.00 O ATOM 100 OE2 GLU A 7 -12.924 -11.625 4.525 1.00 0.00 O ATOM 0 H GLU A 7 -8.500 -9.289 4.835 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.578 -7.223 4.948 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.436 -9.973 6.240 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -11.812 -8.889 6.271 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -11.459 -8.999 3.582 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -10.747 -10.546 3.996 1.00 0.00 H new ATOM 107 N ASN A 8 -10.396 -6.606 7.421 1.00 0.00 N ATOM 108 CA ASN A 8 -10.121 -5.947 8.694 1.00 0.00 C ATOM 109 C ASN A 8 -11.402 -5.905 9.523 1.00 0.00 C ATOM 110 O ASN A 8 -12.463 -6.289 9.038 1.00 0.00 O ATOM 111 CB ASN A 8 -9.654 -4.513 8.428 1.00 0.00 C ATOM 112 CG ASN A 8 -8.272 -4.450 7.798 1.00 0.00 C ATOM 113 OD1 ASN A 8 -7.307 -4.938 8.375 1.00 0.00 O ATOM 114 ND2 ASN A 8 -8.164 -3.820 6.634 1.00 0.00 N ATOM 0 H ASN A 8 -11.314 -6.374 7.042 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.348 -6.495 9.232 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -10.370 -4.019 7.772 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.646 -3.959 9.366 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.252 -3.728 6.187 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.993 -3.428 6.187 1.00 0.00 H new ATOM 121 N LYS A 9 -11.318 -5.397 10.757 1.00 0.00 N ATOM 122 CA LYS A 9 -12.491 -4.985 11.515 1.00 0.00 C ATOM 123 C LYS A 9 -12.795 -3.516 11.218 1.00 0.00 C ATOM 124 O LYS A 9 -13.955 -3.166 11.033 1.00 0.00 O ATOM 125 CB LYS A 9 -12.278 -5.231 13.014 1.00 0.00 C ATOM 126 CG LYS A 9 -12.634 -6.683 13.359 1.00 0.00 C ATOM 127 CD LYS A 9 -12.425 -6.993 14.850 1.00 0.00 C ATOM 128 CE LYS A 9 -10.949 -7.076 15.270 1.00 0.00 C ATOM 129 NZ LYS A 9 -10.225 -8.155 14.564 1.00 0.00 N ATOM 0 H LYS A 9 -10.436 -5.263 11.252 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.351 -5.582 11.212 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.241 -5.028 13.281 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -12.897 -4.547 13.595 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.673 -6.874 13.092 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -12.022 -7.358 12.760 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.918 -6.223 15.443 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.913 -7.939 15.086 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.462 -6.122 15.068 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.888 -7.244 16.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.295 -8.297 15.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.774 -9.037 14.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.097 -7.892 13.566 1.00 0.00 H new ATOM 143 N LYS A 10 -11.771 -2.655 11.185 1.00 0.00 N ATOM 144 CA LYS A 10 -11.963 -1.243 10.887 1.00 0.00 C ATOM 145 C LYS A 10 -12.616 -1.049 9.519 1.00 0.00 C ATOM 146 O LYS A 10 -13.679 -0.447 9.437 1.00 0.00 O ATOM 147 CB LYS A 10 -10.638 -0.468 11.021 1.00 0.00 C ATOM 148 CG LYS A 10 -10.809 0.805 11.854 1.00 0.00 C ATOM 149 CD LYS A 10 -11.153 0.468 13.315 1.00 0.00 C ATOM 150 CE LYS A 10 -10.872 1.644 14.253 1.00 0.00 C ATOM 151 NZ LYS A 10 -11.678 2.836 13.914 1.00 0.00 N ATOM 0 H LYS A 10 -10.802 -2.918 11.362 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.652 -0.828 11.623 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.887 -1.108 11.484 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.267 -0.207 10.030 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.891 1.392 11.819 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.598 1.422 11.424 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -12.205 0.191 13.386 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.573 -0.398 13.634 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.083 1.345 15.280 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.813 1.899 14.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.492 3.589 14.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.422 3.169 12.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.688 2.589 13.934 1.00 0.00 H new ATOM 165 N GLY A 11 -11.983 -1.555 8.461 1.00 0.00 N ATOM 166 CA GLY A 11 -12.513 -1.470 7.111 1.00 0.00 C ATOM 167 C GLY A 11 -11.600 -2.254 6.174 1.00 0.00 C ATOM 168 O GLY A 11 -10.374 -2.120 6.240 1.00 0.00 O ATOM 0 H GLY A 11 -11.086 -2.036 8.522 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.525 -1.874 7.077 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.574 -0.429 6.794 1.00 0.00 H new ATOM 172 N ASN A 12 -12.181 -3.122 5.343 1.00 0.00 N ATOM 173 CA ASN A 12 -11.420 -3.920 4.388 1.00 0.00 C ATOM 174 C ASN A 12 -10.644 -2.985 3.462 1.00 0.00 C ATOM 175 O ASN A 12 -11.122 -1.894 3.137 1.00 0.00 O ATOM 176 CB ASN A 12 -12.349 -4.859 3.605 1.00 0.00 C ATOM 177 CG ASN A 12 -12.839 -6.039 4.446 1.00 0.00 C ATOM 178 OD1 ASN A 12 -12.646 -6.075 5.661 1.00 0.00 O ATOM 179 ND2 ASN A 12 -13.439 -7.027 3.791 1.00 0.00 N ATOM 0 H ASN A 12 -13.187 -3.289 5.315 1.00 0.00 H new ATOM 0 HA ASN A 12 -10.707 -4.551 4.919 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -13.208 -4.295 3.243 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -11.823 -5.236 2.728 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -13.758 -7.854 4.296 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -13.580 -6.959 2.783 1.00 0.00 H new ATOM 186 N VAL A 13 -9.420 -3.391 3.110 1.00 0.00 N ATOM 187 CA VAL A 13 -8.470 -2.560 2.383 1.00 0.00 C ATOM 188 C VAL A 13 -8.486 -2.938 0.897 1.00 0.00 C ATOM 189 O VAL A 13 -9.259 -3.795 0.472 1.00 0.00 O ATOM 190 CB VAL A 13 -7.097 -2.740 3.058 1.00 0.00 C ATOM 191 CG1 VAL A 13 -6.479 -4.106 2.749 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.086 -1.637 2.741 1.00 0.00 C ATOM 0 H VAL A 13 -9.061 -4.321 3.328 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.729 -1.502 2.419 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.315 -2.672 4.124 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.512 -4.189 3.245 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.140 -4.894 3.109 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.344 -4.209 1.672 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.148 -1.844 3.257 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.909 -1.604 1.666 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.479 -0.676 3.074 1.00 0.00 H new ATOM 202 N THR A 14 -7.618 -2.333 0.089 1.00 0.00 N ATOM 203 CA THR A 14 -7.320 -2.789 -1.260 1.00 0.00 C ATOM 204 C THR A 14 -5.838 -2.509 -1.504 1.00 0.00 C ATOM 205 O THR A 14 -5.356 -1.435 -1.145 1.00 0.00 O ATOM 206 CB THR A 14 -8.246 -2.089 -2.263 1.00 0.00 C ATOM 207 OG1 THR A 14 -9.595 -2.328 -1.904 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.029 -2.596 -3.692 1.00 0.00 C ATOM 0 H THR A 14 -7.096 -1.500 0.361 1.00 0.00 H new ATOM 0 HA THR A 14 -7.501 -3.856 -1.387 1.00 0.00 H new ATOM 0 HB THR A 14 -8.015 -1.024 -2.234 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.188 -1.880 -2.543 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.705 -2.074 -4.370 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.998 -2.409 -3.992 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.230 -3.667 -3.733 1.00 0.00 H new ATOM 216 N PHE A 15 -5.111 -3.500 -2.028 1.00 0.00 N ATOM 217 CA PHE A 15 -3.700 -3.425 -2.383 1.00 0.00 C ATOM 218 C PHE A 15 -3.653 -3.449 -3.904 1.00 0.00 C ATOM 219 O PHE A 15 -4.135 -4.415 -4.496 1.00 0.00 O ATOM 220 CB PHE A 15 -2.959 -4.683 -1.903 1.00 0.00 C ATOM 221 CG PHE A 15 -2.777 -4.947 -0.424 1.00 0.00 C ATOM 222 CD1 PHE A 15 -3.317 -4.098 0.557 1.00 0.00 C ATOM 223 CD2 PHE A 15 -2.092 -6.114 -0.033 1.00 0.00 C ATOM 224 CE1 PHE A 15 -3.160 -4.408 1.915 1.00 0.00 C ATOM 225 CE2 PHE A 15 -1.966 -6.439 1.327 1.00 0.00 C ATOM 226 CZ PHE A 15 -2.520 -5.595 2.302 1.00 0.00 C ATOM 0 H PHE A 15 -5.513 -4.417 -2.223 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.245 -2.539 -1.940 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.480 -5.544 -2.322 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.966 -4.663 -2.351 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.853 -3.207 0.265 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.662 -6.762 -0.783 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.534 -3.729 2.667 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.444 -7.337 1.622 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.454 -5.859 3.347 1.00 0.00 H new ATOM 236 N ASP A 16 -3.065 -2.448 -4.552 1.00 0.00 N ATOM 237 CA ASP A 16 -3.061 -2.394 -5.997 1.00 0.00 C ATOM 238 C ASP A 16 -1.687 -2.875 -6.410 1.00 0.00 C ATOM 239 O ASP A 16 -0.698 -2.498 -5.785 1.00 0.00 O ATOM 240 CB ASP A 16 -3.348 -0.973 -6.495 1.00 0.00 C ATOM 241 CG ASP A 16 -4.365 -0.246 -5.624 1.00 0.00 C ATOM 242 OD1 ASP A 16 -3.946 0.190 -4.528 1.00 0.00 O ATOM 243 OD2 ASP A 16 -5.537 -0.183 -6.047 1.00 0.00 O ATOM 0 H ASP A 16 -2.589 -1.670 -4.095 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.842 -3.016 -6.434 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.419 -0.404 -6.516 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.717 -1.018 -7.520 1.00 0.00 H new ATOM 248 N HIS A 17 -1.596 -3.720 -7.427 1.00 0.00 N ATOM 249 CA HIS A 17 -0.321 -4.124 -7.956 1.00 0.00 C ATOM 250 C HIS A 17 -0.157 -3.414 -9.289 1.00 0.00 C ATOM 251 O HIS A 17 0.809 -2.681 -9.484 1.00 0.00 O ATOM 252 CB HIS A 17 -0.316 -5.652 -8.054 1.00 0.00 C ATOM 253 CG HIS A 17 0.695 -6.325 -7.168 1.00 0.00 C ATOM 254 ND1 HIS A 17 0.455 -7.386 -6.323 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.979 -5.908 -6.955 1.00 0.00 C ATOM 256 CE1 HIS A 17 1.579 -7.599 -5.621 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.533 -6.713 -5.958 1.00 0.00 N ATOM 0 H HIS A 17 -2.400 -4.136 -7.898 1.00 0.00 H new ATOM 0 HA HIS A 17 0.527 -3.851 -7.328 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.309 -6.024 -7.801 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.123 -5.938 -9.088 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -0.415 -7.912 -6.245 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.477 -5.098 -7.468 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.701 -8.378 -4.883 1.00 0.00 H new ATOM 265 N LYS A 18 -1.143 -3.580 -10.172 1.00 0.00 N ATOM 266 CA LYS A 18 -1.167 -2.910 -11.460 1.00 0.00 C ATOM 267 C LYS A 18 -1.255 -1.405 -11.227 1.00 0.00 C ATOM 268 O LYS A 18 -0.307 -0.690 -11.529 1.00 0.00 O ATOM 269 CB LYS A 18 -2.317 -3.436 -12.343 1.00 0.00 C ATOM 270 CG LYS A 18 -1.821 -3.965 -13.695 1.00 0.00 C ATOM 271 CD LYS A 18 -1.092 -5.309 -13.531 1.00 0.00 C ATOM 272 CE LYS A 18 -0.554 -5.857 -14.859 1.00 0.00 C ATOM 273 NZ LYS A 18 -1.633 -6.166 -15.819 1.00 0.00 N ATOM 0 H LYS A 18 -1.947 -4.186 -10.007 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.248 -3.125 -12.006 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.842 -4.232 -11.815 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.038 -2.636 -12.511 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.666 -4.086 -14.373 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.149 -3.237 -14.150 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.265 -5.186 -12.832 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.775 -6.037 -13.092 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.125 -5.128 -15.302 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.028 -6.759 -14.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.227 -6.611 -16.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.314 -6.817 -15.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.119 -5.287 -16.089 1.00 0.00 H new ATOM 287 N ALA A 19 -2.368 -0.926 -10.663 1.00 0.00 N ATOM 288 CA ALA A 19 -2.618 0.507 -10.565 1.00 0.00 C ATOM 289 C ALA A 19 -1.492 1.237 -9.830 1.00 0.00 C ATOM 290 O ALA A 19 -1.184 2.375 -10.179 1.00 0.00 O ATOM 291 CB ALA A 19 -3.984 0.798 -9.939 1.00 0.00 C ATOM 0 H ALA A 19 -3.105 -1.511 -10.270 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.636 0.898 -11.582 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.136 1.876 -9.882 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.768 0.353 -10.552 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.023 0.373 -8.936 1.00 0.00 H new ATOM 297 N HIS A 20 -0.838 0.584 -8.857 1.00 0.00 N ATOM 298 CA HIS A 20 0.366 1.184 -8.294 1.00 0.00 C ATOM 299 C HIS A 20 1.480 1.146 -9.348 1.00 0.00 C ATOM 300 O HIS A 20 1.965 2.194 -9.777 1.00 0.00 O ATOM 301 CB HIS A 20 0.793 0.501 -6.984 1.00 0.00 C ATOM 302 CG HIS A 20 0.025 0.909 -5.745 1.00 0.00 C ATOM 303 ND1 HIS A 20 -0.563 0.048 -4.851 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.074 2.165 -5.204 1.00 0.00 C ATOM 305 CE1 HIS A 20 -1.050 0.766 -3.831 1.00 0.00 C ATOM 306 NE2 HIS A 20 -0.760 2.065 -3.982 1.00 0.00 N ATOM 0 H HIS A 20 -1.110 -0.317 -8.463 1.00 0.00 H new ATOM 0 HA HIS A 20 0.156 2.221 -8.033 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.695 -0.577 -7.110 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.850 0.707 -6.817 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -0.619 -0.966 -4.948 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.309 3.075 -5.642 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.602 0.354 -2.999 1.00 0.00 H new ATOM 314 N ALA A 21 1.900 -0.058 -9.760 1.00 0.00 N ATOM 315 CA ALA A 21 3.057 -0.264 -10.624 1.00 0.00 C ATOM 316 C ALA A 21 3.052 0.614 -11.875 1.00 0.00 C ATOM 317 O ALA A 21 4.102 1.125 -12.251 1.00 0.00 O ATOM 318 CB ALA A 21 3.175 -1.734 -11.016 1.00 0.00 C ATOM 0 H ALA A 21 1.434 -0.926 -9.495 1.00 0.00 H new ATOM 0 HA ALA A 21 3.927 0.036 -10.040 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.043 -1.870 -11.661 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.290 -2.342 -10.119 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.276 -2.042 -11.549 1.00 0.00 H new ATOM 324 N GLU A 22 1.884 0.795 -12.498 1.00 0.00 N ATOM 325 CA GLU A 22 1.680 1.683 -13.638 1.00 0.00 C ATOM 326 C GLU A 22 2.426 3.005 -13.457 1.00 0.00 C ATOM 327 O GLU A 22 3.095 3.477 -14.376 1.00 0.00 O ATOM 328 CB GLU A 22 0.178 1.959 -13.794 1.00 0.00 C ATOM 329 CG GLU A 22 -0.580 0.754 -14.371 1.00 0.00 C ATOM 330 CD GLU A 22 -0.348 0.539 -15.862 1.00 0.00 C ATOM 331 OE1 GLU A 22 -0.117 1.551 -16.559 1.00 0.00 O ATOM 332 OE2 GLU A 22 -0.421 -0.641 -16.272 1.00 0.00 O ATOM 0 H GLU A 22 1.032 0.312 -12.212 1.00 0.00 H new ATOM 0 HA GLU A 22 2.072 1.195 -14.530 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.244 2.220 -12.823 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.035 2.821 -14.446 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.279 -0.145 -13.833 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.647 0.889 -14.194 1.00 0.00 H new ATOM 339 N LYS A 23 2.254 3.643 -12.294 1.00 0.00 N ATOM 340 CA LYS A 23 2.896 4.917 -11.992 1.00 0.00 C ATOM 341 C LYS A 23 4.217 4.693 -11.252 1.00 0.00 C ATOM 342 O LYS A 23 5.140 5.491 -11.400 1.00 0.00 O ATOM 343 CB LYS A 23 1.952 5.800 -11.166 1.00 0.00 C ATOM 344 CG LYS A 23 0.618 6.141 -11.853 1.00 0.00 C ATOM 345 CD LYS A 23 0.765 6.909 -13.180 1.00 0.00 C ATOM 346 CE LYS A 23 0.575 5.978 -14.389 1.00 0.00 C ATOM 347 NZ LYS A 23 0.935 6.610 -15.673 1.00 0.00 N ATOM 0 H LYS A 23 1.666 3.287 -11.540 1.00 0.00 H new ATOM 0 HA LYS A 23 3.117 5.428 -12.929 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.740 5.297 -10.223 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.467 6.729 -10.923 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.073 5.216 -12.041 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.012 6.735 -11.169 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.031 7.714 -13.220 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.750 7.373 -13.227 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.182 5.083 -14.249 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.465 5.654 -14.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.785 5.932 -16.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.339 7.448 -15.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.935 6.895 -15.651 1.00 0.00 H new ATOM 361 N LEU A 24 4.287 3.643 -10.432 1.00 0.00 N ATOM 362 CA LEU A 24 5.446 3.326 -9.613 1.00 0.00 C ATOM 363 C LEU A 24 6.448 2.470 -10.391 1.00 0.00 C ATOM 364 O LEU A 24 7.279 2.993 -11.128 1.00 0.00 O ATOM 365 CB LEU A 24 4.970 2.665 -8.305 1.00 0.00 C ATOM 366 CG LEU A 24 4.553 3.717 -7.280 1.00 0.00 C ATOM 367 CD1 LEU A 24 3.298 3.270 -6.529 1.00 0.00 C ATOM 368 CD2 LEU A 24 5.727 3.853 -6.318 1.00 0.00 C ATOM 0 H LEU A 24 3.521 2.979 -10.320 1.00 0.00 H new ATOM 0 HA LEU A 24 5.981 4.239 -9.349 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.130 2.002 -8.513 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.769 2.048 -7.894 1.00 0.00 H new ATOM 0 HG LEU A 24 4.316 4.666 -7.760 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.017 4.033 -5.803 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.482 3.125 -7.237 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.499 2.333 -6.010 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.489 4.596 -5.556 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.919 2.892 -5.841 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.613 4.169 -6.868 1.00 0.00 H new ATOM 380 N GLY A 25 6.416 1.157 -10.164 1.00 0.00 N ATOM 381 CA GLY A 25 7.470 0.227 -10.515 1.00 0.00 C ATOM 382 C GLY A 25 7.631 -0.722 -9.334 1.00 0.00 C ATOM 383 O GLY A 25 7.202 -0.409 -8.223 1.00 0.00 O ATOM 0 H GLY A 25 5.622 0.703 -9.713 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.215 -0.323 -11.421 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.402 0.756 -10.715 1.00 0.00 H new ATOM 387 N CYS A 26 8.196 -1.902 -9.571 1.00 0.00 N ATOM 388 CA CYS A 26 8.312 -2.946 -8.563 1.00 0.00 C ATOM 389 C CYS A 26 9.293 -2.492 -7.490 1.00 0.00 C ATOM 390 O CYS A 26 8.989 -2.523 -6.296 1.00 0.00 O ATOM 391 CB CYS A 26 8.712 -4.254 -9.209 1.00 0.00 C ATOM 392 SG CYS A 26 7.793 -4.583 -10.747 1.00 0.00 S ATOM 0 H CYS A 26 8.589 -2.161 -10.476 1.00 0.00 H new ATOM 0 HA CYS A 26 7.350 -3.121 -8.081 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.780 -4.237 -9.425 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.541 -5.070 -8.506 1.00 0.00 H new ATOM 397 N ASP A 27 10.437 -1.990 -7.954 1.00 0.00 N ATOM 398 CA ASP A 27 11.569 -1.474 -7.198 1.00 0.00 C ATOM 399 C ASP A 27 11.171 -0.407 -6.172 1.00 0.00 C ATOM 400 O ASP A 27 11.934 -0.097 -5.260 1.00 0.00 O ATOM 401 CB ASP A 27 12.589 -0.878 -8.189 1.00 0.00 C ATOM 402 CG ASP A 27 12.863 -1.768 -9.398 1.00 0.00 C ATOM 403 OD1 ASP A 27 11.892 -1.968 -10.165 1.00 0.00 O ATOM 404 OD2 ASP A 27 14.016 -2.227 -9.534 1.00 0.00 O ATOM 0 H ASP A 27 10.606 -1.931 -8.958 1.00 0.00 H new ATOM 0 HA ASP A 27 11.997 -2.304 -6.636 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.223 0.088 -8.536 1.00 0.00 H new ATOM 0 HB3 ASP A 27 13.527 -0.694 -7.665 1.00 0.00 H new ATOM 409 N ALA A 28 9.998 0.210 -6.340 1.00 0.00 N ATOM 410 CA ALA A 28 9.515 1.224 -5.420 1.00 0.00 C ATOM 411 C ALA A 28 8.993 0.615 -4.115 1.00 0.00 C ATOM 412 O ALA A 28 9.018 1.289 -3.086 1.00 0.00 O ATOM 413 CB ALA A 28 8.427 2.045 -6.101 1.00 0.00 C ATOM 0 H ALA A 28 9.365 0.017 -7.116 1.00 0.00 H new ATOM 0 HA ALA A 28 10.352 1.870 -5.155 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.062 2.807 -5.413 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.836 2.525 -6.990 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.603 1.391 -6.388 1.00 0.00 H new ATOM 419 N CYS A 29 8.481 -0.622 -4.158 1.00 0.00 N ATOM 420 CA CYS A 29 7.936 -1.311 -2.986 1.00 0.00 C ATOM 421 C CYS A 29 8.829 -2.494 -2.599 1.00 0.00 C ATOM 422 O CYS A 29 9.051 -2.744 -1.416 1.00 0.00 O ATOM 423 CB CYS A 29 6.525 -1.784 -3.241 1.00 0.00 C ATOM 424 SG CYS A 29 5.316 -0.420 -3.232 1.00 0.00 S ATOM 0 H CYS A 29 8.434 -1.175 -5.014 1.00 0.00 H new ATOM 0 HA CYS A 29 7.912 -0.601 -2.159 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.485 -2.294 -4.204 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.248 -2.515 -2.482 1.00 0.00 H new ATOM 429 N HIS A 30 9.311 -3.245 -3.591 1.00 0.00 N ATOM 430 CA HIS A 30 10.187 -4.388 -3.430 1.00 0.00 C ATOM 431 C HIS A 30 11.613 -3.981 -3.796 1.00 0.00 C ATOM 432 O HIS A 30 11.842 -2.864 -4.241 1.00 0.00 O ATOM 433 CB HIS A 30 9.697 -5.473 -4.388 1.00 0.00 C ATOM 434 CG HIS A 30 8.286 -5.927 -4.125 1.00 0.00 C ATOM 435 ND1 HIS A 30 7.912 -6.875 -3.202 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.190 -5.625 -4.888 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.620 -7.159 -3.429 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.130 -6.421 -4.440 1.00 0.00 N ATOM 0 H HIS A 30 9.087 -3.058 -4.568 1.00 0.00 H new ATOM 0 HA HIS A 30 10.178 -4.751 -2.402 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.763 -5.099 -5.410 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.364 -6.333 -4.319 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.505 -7.285 -2.480 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.151 -4.903 -5.690 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.048 -7.886 -2.872 1.00 0.00 H new ATOM 446 N GLU A 31 12.562 -4.912 -3.668 1.00 0.00 N ATOM 447 CA GLU A 31 13.896 -4.785 -4.225 1.00 0.00 C ATOM 448 C GLU A 31 14.443 -6.204 -4.370 1.00 0.00 C ATOM 449 O GLU A 31 13.938 -7.121 -3.718 1.00 0.00 O ATOM 450 CB GLU A 31 14.785 -3.924 -3.313 1.00 0.00 C ATOM 451 CG GLU A 31 15.751 -3.054 -4.130 1.00 0.00 C ATOM 452 CD GLU A 31 16.781 -2.356 -3.248 1.00 0.00 C ATOM 453 OE1 GLU A 31 16.465 -2.133 -2.059 1.00 0.00 O ATOM 454 OE2 GLU A 31 17.878 -2.079 -3.779 1.00 0.00 O ATOM 0 H GLU A 31 12.415 -5.787 -3.165 1.00 0.00 H new ATOM 0 HA GLU A 31 13.877 -4.284 -5.193 1.00 0.00 H new ATOM 0 HB2 GLU A 31 14.159 -3.287 -2.689 1.00 0.00 H new ATOM 0 HB3 GLU A 31 15.353 -4.569 -2.642 1.00 0.00 H new ATOM 0 HG2 GLU A 31 16.264 -3.675 -4.864 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.184 -2.307 -4.685 1.00 0.00 H new ATOM 461 N GLY A 32 15.456 -6.391 -5.217 1.00 0.00 N ATOM 462 CA GLY A 32 16.174 -7.649 -5.375 1.00 0.00 C ATOM 463 C GLY A 32 15.336 -8.733 -6.058 1.00 0.00 C ATOM 464 O GLY A 32 15.645 -9.155 -7.171 1.00 0.00 O ATOM 0 H GLY A 32 15.806 -5.651 -5.826 1.00 0.00 H new ATOM 0 HA2 GLY A 32 17.078 -7.474 -5.959 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.491 -8.006 -4.395 1.00 0.00 H new ATOM 468 N THR A 33 14.296 -9.227 -5.386 1.00 0.00 N ATOM 469 CA THR A 33 13.392 -10.258 -5.879 1.00 0.00 C ATOM 470 C THR A 33 12.064 -10.109 -5.123 1.00 0.00 C ATOM 471 O THR A 33 12.042 -10.288 -3.906 1.00 0.00 O ATOM 472 CB THR A 33 14.017 -11.648 -5.663 1.00 0.00 C ATOM 473 OG1 THR A 33 15.212 -11.783 -6.409 1.00 0.00 O ATOM 474 CG2 THR A 33 13.077 -12.777 -6.101 1.00 0.00 C ATOM 0 H THR A 33 14.054 -8.906 -4.449 1.00 0.00 H new ATOM 0 HA THR A 33 13.214 -10.150 -6.949 1.00 0.00 H new ATOM 0 HB THR A 33 14.213 -11.728 -4.594 1.00 0.00 H new ATOM 0 HG1 THR A 33 15.409 -10.939 -6.867 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.560 -13.739 -5.930 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.154 -12.727 -5.523 1.00 0.00 H new ATOM 0 HG23 THR A 33 12.848 -12.669 -7.161 1.00 0.00 H new ATOM 482 N PRO A 34 10.956 -9.760 -5.797 1.00 0.00 N ATOM 483 CA PRO A 34 9.689 -9.506 -5.134 1.00 0.00 C ATOM 484 C PRO A 34 9.026 -10.827 -4.730 1.00 0.00 C ATOM 485 O PRO A 34 8.408 -11.486 -5.560 1.00 0.00 O ATOM 486 CB PRO A 34 8.861 -8.731 -6.161 1.00 0.00 C ATOM 487 CG PRO A 34 9.368 -9.256 -7.504 1.00 0.00 C ATOM 488 CD PRO A 34 10.852 -9.508 -7.228 1.00 0.00 C ATOM 0 HA PRO A 34 9.798 -8.939 -4.210 1.00 0.00 H new ATOM 0 HB2 PRO A 34 7.794 -8.915 -6.036 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.012 -7.656 -6.068 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.851 -10.168 -7.803 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.222 -8.530 -8.304 1.00 0.00 H new ATOM 0 HD2 PRO A 34 11.217 -10.360 -7.802 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.455 -8.647 -7.518 1.00 0.00 H new ATOM 496 N ALA A 35 9.161 -11.224 -3.461 1.00 0.00 N ATOM 497 CA ALA A 35 8.630 -12.492 -2.960 1.00 0.00 C ATOM 498 C ALA A 35 7.256 -12.342 -2.305 1.00 0.00 C ATOM 499 O ALA A 35 6.343 -13.109 -2.589 1.00 0.00 O ATOM 500 CB ALA A 35 9.639 -13.117 -1.996 1.00 0.00 C ATOM 0 H ALA A 35 9.643 -10.672 -2.752 1.00 0.00 H new ATOM 0 HA ALA A 35 8.482 -13.154 -3.813 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.246 -14.062 -1.621 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.579 -13.296 -2.519 1.00 0.00 H new ATOM 0 HB3 ALA A 35 9.812 -12.439 -1.160 1.00 0.00 H new ATOM 506 N LYS A 36 7.155 -11.364 -1.404 1.00 0.00 N ATOM 507 CA LYS A 36 6.046 -10.905 -0.581 1.00 0.00 C ATOM 508 C LYS A 36 6.524 -9.673 0.203 1.00 0.00 C ATOM 509 O LYS A 36 7.680 -9.285 0.044 1.00 0.00 O ATOM 510 CB LYS A 36 5.494 -12.036 0.288 1.00 0.00 C ATOM 511 CG LYS A 36 6.398 -12.515 1.432 1.00 0.00 C ATOM 512 CD LYS A 36 5.978 -11.969 2.806 1.00 0.00 C ATOM 513 CE LYS A 36 4.612 -12.508 3.290 1.00 0.00 C ATOM 514 NZ LYS A 36 3.860 -11.525 4.105 1.00 0.00 N ATOM 0 H LYS A 36 7.978 -10.794 -1.211 1.00 0.00 H new ATOM 0 HA LYS A 36 5.196 -10.603 -1.193 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.546 -11.709 0.715 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.276 -12.888 -0.356 1.00 0.00 H new ATOM 0 HG2 LYS A 36 6.387 -13.605 1.463 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.425 -12.212 1.226 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.742 -12.226 3.540 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.935 -10.881 2.758 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.012 -12.790 2.425 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.771 -13.413 3.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 2.886 -11.862 4.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.323 -11.414 5.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 3.842 -10.608 3.614 1.00 0.00 H new ATOM 528 N ILE A 37 5.664 -9.066 1.033 1.00 0.00 N ATOM 529 CA ILE A 37 6.009 -7.975 1.950 1.00 0.00 C ATOM 530 C ILE A 37 5.345 -8.277 3.301 1.00 0.00 C ATOM 531 O ILE A 37 4.365 -9.026 3.353 1.00 0.00 O ATOM 532 CB ILE A 37 5.590 -6.600 1.373 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.242 -6.391 -0.008 1.00 0.00 C ATOM 534 CG2 ILE A 37 5.961 -5.451 2.327 1.00 0.00 C ATOM 535 CD1 ILE A 37 6.068 -4.983 -0.585 1.00 0.00 C ATOM 0 H ILE A 37 4.680 -9.330 1.085 1.00 0.00 H new ATOM 0 HA ILE A 37 7.089 -7.914 2.086 1.00 0.00 H new ATOM 0 HB ILE A 37 4.506 -6.594 1.261 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.307 -6.609 0.070 1.00 0.00 H new ATOM 0 HG13 ILE A 37 5.820 -7.112 -0.708 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.652 -4.501 1.890 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.455 -5.593 3.282 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.039 -5.444 2.486 1.00 0.00 H new ATOM 0 HD11 ILE A 37 6.557 -4.925 -1.557 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.006 -4.765 -0.700 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.517 -4.255 0.091 1.00 0.00 H new ATOM 547 N ALA A 38 5.911 -7.769 4.399 1.00 0.00 N ATOM 548 CA ALA A 38 5.388 -7.940 5.748 1.00 0.00 C ATOM 549 C ALA A 38 4.330 -6.872 6.040 1.00 0.00 C ATOM 550 O ALA A 38 4.664 -5.777 6.488 1.00 0.00 O ATOM 551 CB ALA A 38 6.543 -7.869 6.752 1.00 0.00 C ATOM 0 H ALA A 38 6.767 -7.214 4.369 1.00 0.00 H new ATOM 0 HA ALA A 38 4.910 -8.915 5.839 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.155 -7.997 7.763 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.261 -8.660 6.537 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.035 -6.900 6.672 1.00 0.00 H new ATOM 557 N ILE A 39 3.061 -7.191 5.781 1.00 0.00 N ATOM 558 CA ILE A 39 1.918 -6.351 6.106 1.00 0.00 C ATOM 559 C ILE A 39 1.067 -7.092 7.141 1.00 0.00 C ATOM 560 O ILE A 39 0.715 -8.247 6.921 1.00 0.00 O ATOM 561 CB ILE A 39 1.124 -6.062 4.824 1.00 0.00 C ATOM 562 CG1 ILE A 39 1.980 -5.424 3.714 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.106 -5.201 5.118 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.509 -4.025 4.046 1.00 0.00 C ATOM 0 H ILE A 39 2.798 -8.066 5.327 1.00 0.00 H new ATOM 0 HA ILE A 39 2.233 -5.395 6.525 1.00 0.00 H new ATOM 0 HB ILE A 39 0.794 -7.030 4.448 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.826 -6.078 3.503 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.386 -5.367 2.802 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.648 -5.013 4.191 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.757 -5.723 5.820 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.209 -4.253 5.553 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.101 -3.652 3.210 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.671 -3.352 4.226 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.133 -4.074 4.939 1.00 0.00 H new ATOM 576 N ASP A 40 0.767 -6.422 8.259 1.00 0.00 N ATOM 577 CA ASP A 40 0.010 -6.953 9.393 1.00 0.00 C ATOM 578 C ASP A 40 -0.499 -5.754 10.189 1.00 0.00 C ATOM 579 O ASP A 40 -1.694 -5.489 10.295 1.00 0.00 O ATOM 580 CB ASP A 40 0.922 -7.821 10.283 1.00 0.00 C ATOM 581 CG ASP A 40 0.605 -9.303 10.170 1.00 0.00 C ATOM 582 OD1 ASP A 40 -0.535 -9.658 10.539 1.00 0.00 O ATOM 583 OD2 ASP A 40 1.521 -10.054 9.768 1.00 0.00 O ATOM 0 H ASP A 40 1.058 -5.455 8.402 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.815 -7.576 9.048 1.00 0.00 H new ATOM 0 HB2 ASP A 40 1.962 -7.653 10.005 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.815 -7.508 11.322 1.00 0.00 H new ATOM 588 N LYS A 41 0.460 -4.987 10.706 1.00 0.00 N ATOM 589 CA LYS A 41 0.294 -3.666 11.280 1.00 0.00 C ATOM 590 C LYS A 41 1.702 -3.084 11.408 1.00 0.00 C ATOM 591 O LYS A 41 2.654 -3.678 10.900 1.00 0.00 O ATOM 592 CB LYS A 41 -0.460 -3.725 12.627 1.00 0.00 C ATOM 593 CG LYS A 41 -1.778 -2.939 12.537 1.00 0.00 C ATOM 594 CD LYS A 41 -2.494 -2.833 13.892 1.00 0.00 C ATOM 595 CE LYS A 41 -1.839 -1.798 14.821 1.00 0.00 C ATOM 596 NZ LYS A 41 -2.545 -1.692 16.116 1.00 0.00 N ATOM 0 H LYS A 41 1.431 -5.297 10.734 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.323 -3.025 10.649 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.665 -4.762 12.891 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.164 -3.312 13.419 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.575 -1.937 12.158 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.438 -3.424 11.818 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.537 -2.562 13.729 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.491 -3.808 14.379 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.799 -2.075 14.996 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.832 -0.824 14.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.072 -0.984 16.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.530 -1.403 15.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.530 -2.614 16.596 1.00 0.00 H new ATOM 610 N LYS A 42 1.832 -1.928 12.066 1.00 0.00 N ATOM 611 CA LYS A 42 3.068 -1.176 12.232 1.00 0.00 C ATOM 612 C LYS A 42 3.577 -0.707 10.874 1.00 0.00 C ATOM 613 O LYS A 42 3.403 0.459 10.537 1.00 0.00 O ATOM 614 CB LYS A 42 4.123 -1.956 13.043 1.00 0.00 C ATOM 615 CG LYS A 42 4.043 -1.655 14.547 1.00 0.00 C ATOM 616 CD LYS A 42 4.768 -0.341 14.882 1.00 0.00 C ATOM 617 CE LYS A 42 4.697 -0.041 16.388 1.00 0.00 C ATOM 618 NZ LYS A 42 5.477 1.162 16.754 1.00 0.00 N ATOM 0 H LYS A 42 1.037 -1.474 12.517 1.00 0.00 H new ATOM 0 HA LYS A 42 2.858 -0.288 12.828 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.985 -3.025 12.881 1.00 0.00 H new ATOM 0 HB3 LYS A 42 5.118 -1.704 12.677 1.00 0.00 H new ATOM 0 HG2 LYS A 42 2.999 -1.588 14.854 1.00 0.00 H new ATOM 0 HG3 LYS A 42 4.488 -2.475 15.110 1.00 0.00 H new ATOM 0 HD2 LYS A 42 5.810 -0.407 14.569 1.00 0.00 H new ATOM 0 HD3 LYS A 42 4.318 0.479 14.323 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.656 0.100 16.680 1.00 0.00 H new ATOM 0 HE3 LYS A 42 5.072 -0.899 16.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.401 1.327 17.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 6.475 1.019 16.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 5.104 1.987 16.242 1.00 0.00 H new ATOM 632 N SER A 43 4.168 -1.606 10.091 1.00 0.00 N ATOM 633 CA SER A 43 4.809 -1.305 8.818 1.00 0.00 C ATOM 634 C SER A 43 3.881 -0.473 7.932 1.00 0.00 C ATOM 635 O SER A 43 4.219 0.660 7.579 1.00 0.00 O ATOM 636 CB SER A 43 5.243 -2.619 8.157 1.00 0.00 C ATOM 637 OG SER A 43 5.960 -3.383 9.108 1.00 0.00 O ATOM 0 H SER A 43 4.214 -2.595 10.335 1.00 0.00 H new ATOM 0 HA SER A 43 5.701 -0.699 8.977 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.372 -3.172 7.805 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.866 -2.417 7.285 1.00 0.00 H new ATOM 0 HG SER A 43 6.244 -4.228 8.702 1.00 0.00 H new ATOM 643 N ALA A 44 2.689 -1.025 7.655 1.00 0.00 N ATOM 644 CA ALA A 44 1.550 -0.384 6.988 1.00 0.00 C ATOM 645 C ALA A 44 1.426 1.090 7.360 1.00 0.00 C ATOM 646 O ALA A 44 1.229 1.965 6.524 1.00 0.00 O ATOM 647 CB ALA A 44 0.276 -1.131 7.389 1.00 0.00 C ATOM 0 H ALA A 44 2.485 -1.992 7.908 1.00 0.00 H new ATOM 0 HA ALA A 44 1.704 -0.430 5.910 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.584 -0.670 6.903 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.352 -2.173 7.079 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.151 -1.083 8.471 1.00 0.00 H new ATOM 653 N HIS A 45 1.548 1.355 8.648 1.00 0.00 N ATOM 654 CA HIS A 45 1.236 2.621 9.275 1.00 0.00 C ATOM 655 C HIS A 45 2.508 3.374 9.675 1.00 0.00 C ATOM 656 O HIS A 45 2.454 4.291 10.491 1.00 0.00 O ATOM 657 CB HIS A 45 0.363 2.300 10.479 1.00 0.00 C ATOM 658 CG HIS A 45 -1.123 2.185 10.212 1.00 0.00 C ATOM 659 ND1 HIS A 45 -2.062 2.557 11.137 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.796 1.719 9.099 1.00 0.00 C ATOM 661 CE1 HIS A 45 -3.264 2.310 10.611 1.00 0.00 C ATOM 662 NE2 HIS A 45 -3.176 1.803 9.367 1.00 0.00 N ATOM 0 H HIS A 45 1.883 0.659 9.314 1.00 0.00 H new ATOM 0 HA HIS A 45 0.710 3.282 8.586 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.708 1.361 10.912 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.518 3.074 11.231 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.877 2.951 12.059 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.345 1.356 8.187 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -4.197 2.495 11.123 1.00 0.00 H new ATOM 670 N LYS A 46 3.642 2.987 9.095 1.00 0.00 N ATOM 671 CA LYS A 46 4.940 3.575 9.380 1.00 0.00 C ATOM 672 C LYS A 46 5.562 4.037 8.073 1.00 0.00 C ATOM 673 O LYS A 46 5.749 5.231 7.868 1.00 0.00 O ATOM 674 CB LYS A 46 5.847 2.562 10.099 1.00 0.00 C ATOM 675 CG LYS A 46 7.173 3.233 10.482 1.00 0.00 C ATOM 676 CD LYS A 46 8.218 2.221 10.970 1.00 0.00 C ATOM 677 CE LYS A 46 9.571 2.897 11.254 1.00 0.00 C ATOM 678 NZ LYS A 46 10.243 3.380 10.026 1.00 0.00 N ATOM 0 H LYS A 46 3.680 2.241 8.401 1.00 0.00 H new ATOM 0 HA LYS A 46 4.821 4.431 10.044 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.349 2.184 10.992 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.036 1.705 9.452 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.567 3.772 9.620 1.00 0.00 H new ATOM 0 HG3 LYS A 46 6.992 3.971 11.264 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.857 1.733 11.875 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.350 1.442 10.219 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.417 3.737 11.932 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.224 2.190 11.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 11.156 3.810 10.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.403 2.581 9.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.643 4.089 9.558 1.00 0.00 H new ATOM 692 N ASP A 47 5.918 3.073 7.225 1.00 0.00 N ATOM 693 CA ASP A 47 6.684 3.288 6.008 1.00 0.00 C ATOM 694 C ASP A 47 6.339 2.157 5.044 1.00 0.00 C ATOM 695 O ASP A 47 7.208 1.423 4.579 1.00 0.00 O ATOM 696 CB ASP A 47 8.189 3.322 6.325 1.00 0.00 C ATOM 697 CG ASP A 47 8.653 4.646 6.913 1.00 0.00 C ATOM 698 OD1 ASP A 47 8.493 5.671 6.221 1.00 0.00 O ATOM 699 OD2 ASP A 47 9.187 4.597 8.045 1.00 0.00 O ATOM 0 H ASP A 47 5.672 2.094 7.374 1.00 0.00 H new ATOM 0 HA ASP A 47 6.435 4.247 5.553 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.423 2.520 7.025 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.750 3.122 5.412 1.00 0.00 H new ATOM 704 N ALA A 48 5.044 1.995 4.777 1.00 0.00 N ATOM 705 CA ALA A 48 4.549 0.989 3.854 1.00 0.00 C ATOM 706 C ALA A 48 3.281 1.491 3.177 1.00 0.00 C ATOM 707 O ALA A 48 3.290 1.668 1.963 1.00 0.00 O ATOM 708 CB ALA A 48 4.319 -0.329 4.589 1.00 0.00 C ATOM 0 H ALA A 48 4.310 2.563 5.200 1.00 0.00 H new ATOM 0 HA ALA A 48 5.291 0.805 3.077 1.00 0.00 H new ATOM 0 HB1 ALA A 48 3.948 -1.077 3.888 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.258 -0.673 5.022 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.586 -0.180 5.382 1.00 0.00 H new ATOM 714 N CYS A 49 2.205 1.728 3.940 1.00 0.00 N ATOM 715 CA CYS A 49 0.946 2.197 3.381 1.00 0.00 C ATOM 716 C CYS A 49 0.742 3.686 3.665 1.00 0.00 C ATOM 717 O CYS A 49 0.862 4.495 2.753 1.00 0.00 O ATOM 718 CB CYS A 49 -0.244 1.356 3.789 1.00 0.00 C ATOM 719 SG CYS A 49 -0.258 -0.362 3.210 1.00 0.00 S ATOM 0 H CYS A 49 2.190 1.599 4.952 1.00 0.00 H new ATOM 0 HA CYS A 49 1.016 2.074 2.300 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.300 1.349 4.878 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.148 1.845 3.426 1.00 0.00 H new ATOM 724 N LYS A 50 0.408 4.065 4.905 1.00 0.00 N ATOM 725 CA LYS A 50 -0.045 5.391 5.313 1.00 0.00 C ATOM 726 C LYS A 50 0.846 6.562 4.840 1.00 0.00 C ATOM 727 O LYS A 50 0.379 7.703 4.857 1.00 0.00 O ATOM 728 CB LYS A 50 -0.217 5.346 6.847 1.00 0.00 C ATOM 729 CG LYS A 50 -1.461 6.015 7.434 1.00 0.00 C ATOM 730 CD LYS A 50 -1.336 7.538 7.500 1.00 0.00 C ATOM 731 CE LYS A 50 -2.369 8.112 8.486 1.00 0.00 C ATOM 732 NZ LYS A 50 -2.230 9.571 8.688 1.00 0.00 N ATOM 0 H LYS A 50 0.451 3.415 5.690 1.00 0.00 H new ATOM 0 HA LYS A 50 -0.990 5.610 4.816 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.219 4.301 7.156 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.660 5.810 7.298 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -2.329 5.752 6.830 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -1.640 5.625 8.436 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -0.330 7.815 7.814 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.490 7.966 6.510 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -3.372 7.896 8.119 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -2.266 7.607 9.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.952 9.899 9.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.284 9.781 9.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.356 10.061 7.779 1.00 0.00 H new ATOM 746 N THR A 51 2.097 6.317 4.440 1.00 0.00 N ATOM 747 CA THR A 51 3.139 7.324 4.236 1.00 0.00 C ATOM 748 C THR A 51 3.313 7.723 2.766 1.00 0.00 C ATOM 749 O THR A 51 3.088 8.884 2.426 1.00 0.00 O ATOM 750 CB THR A 51 4.425 6.815 4.892 1.00 0.00 C ATOM 751 OG1 THR A 51 4.088 6.555 6.237 1.00 0.00 O ATOM 752 CG2 THR A 51 5.570 7.830 4.846 1.00 0.00 C ATOM 0 H THR A 51 2.424 5.371 4.241 1.00 0.00 H new ATOM 0 HA THR A 51 2.843 8.257 4.716 1.00 0.00 H new ATOM 0 HB THR A 51 4.784 5.936 4.356 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.830 6.090 6.676 1.00 0.00 H new ATOM 0 HG21 THR A 51 6.451 7.406 5.328 1.00 0.00 H new ATOM 0 HG22 THR A 51 5.803 8.069 3.808 1.00 0.00 H new ATOM 0 HG23 THR A 51 5.272 8.739 5.369 1.00 0.00 H new ATOM 760 N CYS A 52 3.690 6.803 1.870 1.00 0.00 N ATOM 761 CA CYS A 52 3.572 7.100 0.443 1.00 0.00 C ATOM 762 C CYS A 52 2.085 7.387 0.176 1.00 0.00 C ATOM 763 O CYS A 52 1.243 6.840 0.879 1.00 0.00 O ATOM 764 CB CYS A 52 4.091 5.950 -0.384 1.00 0.00 C ATOM 765 SG CYS A 52 4.165 6.425 -2.144 1.00 0.00 S ATOM 0 H CYS A 52 4.065 5.882 2.097 1.00 0.00 H new ATOM 0 HA CYS A 52 4.174 7.964 0.161 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.082 5.660 -0.036 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.443 5.082 -0.261 1.00 0.00 H new ATOM 770 N HIS A 53 1.780 8.304 -0.752 1.00 0.00 N ATOM 771 CA HIS A 53 0.479 8.928 -1.050 1.00 0.00 C ATOM 772 C HIS A 53 0.621 10.443 -0.906 1.00 0.00 C ATOM 773 O HIS A 53 0.201 11.190 -1.789 1.00 0.00 O ATOM 774 CB HIS A 53 -0.726 8.431 -0.216 1.00 0.00 C ATOM 775 CG HIS A 53 -1.230 7.042 -0.547 1.00 0.00 C ATOM 776 ND1 HIS A 53 -2.414 6.482 -0.123 1.00 0.00 N ATOM 777 CD2 HIS A 53 -0.623 6.133 -1.370 1.00 0.00 C ATOM 778 CE1 HIS A 53 -2.516 5.269 -0.702 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.453 5.016 -1.481 1.00 0.00 N ATOM 0 H HIS A 53 2.505 8.663 -1.373 1.00 0.00 H new ATOM 0 HA HIS A 53 0.238 8.627 -2.070 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.448 8.454 0.838 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.548 9.135 -0.345 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -3.090 6.907 0.512 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.335 6.258 -1.852 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.344 4.590 -0.558 1.00 0.00 H new ATOM 787 N LYS A 54 1.246 10.908 0.184 1.00 0.00 N ATOM 788 CA LYS A 54 1.592 12.320 0.335 1.00 0.00 C ATOM 789 C LYS A 54 2.769 12.638 -0.589 1.00 0.00 C ATOM 790 O LYS A 54 3.906 12.790 -0.152 1.00 0.00 O ATOM 791 CB LYS A 54 1.884 12.657 1.802 1.00 0.00 C ATOM 792 CG LYS A 54 0.575 12.707 2.611 1.00 0.00 C ATOM 793 CD LYS A 54 0.766 12.197 4.045 1.00 0.00 C ATOM 794 CE LYS A 54 0.896 10.670 4.060 1.00 0.00 C ATOM 795 NZ LYS A 54 -0.396 9.980 3.922 1.00 0.00 N ATOM 0 H LYS A 54 1.521 10.323 0.973 1.00 0.00 H new ATOM 0 HA LYS A 54 0.749 12.947 0.044 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.554 11.910 2.227 1.00 0.00 H new ATOM 0 HB3 LYS A 54 2.396 13.617 1.866 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.204 13.732 2.637 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -0.184 12.106 2.110 1.00 0.00 H new ATOM 0 HD2 LYS A 54 1.657 12.648 4.482 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -0.080 12.502 4.661 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.556 10.359 3.250 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.369 10.361 4.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -0.487 9.261 4.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -1.169 10.670 4.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -0.446 9.520 2.990 1.00 0.00 H new ATOM 809 N SER A 55 2.466 12.701 -1.884 1.00 0.00 N ATOM 810 CA SER A 55 3.394 13.007 -2.957 1.00 0.00 C ATOM 811 C SER A 55 2.663 13.886 -3.971 1.00 0.00 C ATOM 812 O SER A 55 3.113 14.993 -4.256 1.00 0.00 O ATOM 813 CB SER A 55 3.917 11.698 -3.561 1.00 0.00 C ATOM 814 OG SER A 55 4.802 11.945 -4.635 1.00 0.00 O ATOM 0 H SER A 55 1.520 12.531 -2.224 1.00 0.00 H new ATOM 0 HA SER A 55 4.266 13.556 -2.600 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.428 11.119 -2.792 1.00 0.00 H new ATOM 0 HB3 SER A 55 3.078 11.095 -3.909 1.00 0.00 H new ATOM 0 HG SER A 55 5.121 11.093 -4.999 1.00 0.00 H new ATOM 820 N ASN A 56 1.522 13.406 -4.484 1.00 0.00 N ATOM 821 CA ASN A 56 0.689 14.143 -5.424 1.00 0.00 C ATOM 822 C ASN A 56 -0.674 14.442 -4.792 1.00 0.00 C ATOM 823 O ASN A 56 -0.933 15.572 -4.388 1.00 0.00 O ATOM 824 CB ASN A 56 0.581 13.339 -6.726 1.00 0.00 C ATOM 825 CG ASN A 56 -0.216 14.069 -7.801 1.00 0.00 C ATOM 826 OD1 ASN A 56 -0.478 15.263 -7.705 1.00 0.00 O ATOM 827 ND2 ASN A 56 -0.590 13.346 -8.849 1.00 0.00 N ATOM 0 H ASN A 56 1.154 12.484 -4.251 1.00 0.00 H new ATOM 0 HA ASN A 56 1.137 15.107 -5.666 1.00 0.00 H new ATOM 0 HB2 ASN A 56 1.582 13.127 -7.102 1.00 0.00 H new ATOM 0 HB3 ASN A 56 0.109 12.379 -6.518 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -1.113 13.782 -9.609 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -0.354 12.355 -8.895 1.00 0.00 H new ATOM 834 N ASN A 57 -1.543 13.432 -4.672 1.00 0.00 N ATOM 835 CA ASN A 57 -2.901 13.569 -4.154 1.00 0.00 C ATOM 836 C ASN A 57 -3.463 12.168 -3.912 1.00 0.00 C ATOM 837 O ASN A 57 -2.811 11.188 -4.268 1.00 0.00 O ATOM 838 CB ASN A 57 -3.786 14.333 -5.156 1.00 0.00 C ATOM 839 CG ASN A 57 -4.023 13.538 -6.441 1.00 0.00 C ATOM 840 OD1 ASN A 57 -3.253 13.637 -7.388 1.00 0.00 O ATOM 841 ND2 ASN A 57 -5.085 12.740 -6.496 1.00 0.00 N ATOM 0 H ASN A 57 -1.312 12.475 -4.940 1.00 0.00 H new ATOM 0 HA ASN A 57 -2.888 14.134 -3.222 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.745 14.562 -4.690 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -3.315 15.285 -5.401 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -5.271 12.196 -7.338 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -5.714 12.672 -5.696 1.00 0.00 H new ATOM 848 N GLY A 58 -4.679 12.079 -3.355 1.00 0.00 N ATOM 849 CA GLY A 58 -5.456 10.845 -3.299 1.00 0.00 C ATOM 850 C GLY A 58 -5.770 10.416 -1.859 1.00 0.00 C ATOM 851 O GLY A 58 -5.904 11.276 -0.985 1.00 0.00 O ATOM 0 H GLY A 58 -5.151 12.875 -2.927 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -6.389 10.981 -3.846 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -4.905 10.049 -3.800 1.00 0.00 H new ATOM 855 N PRO A 59 -5.930 9.107 -1.593 1.00 0.00 N ATOM 856 CA PRO A 59 -6.377 8.585 -0.304 1.00 0.00 C ATOM 857 C PRO A 59 -5.307 8.768 0.772 1.00 0.00 C ATOM 858 O PRO A 59 -4.563 7.845 1.101 1.00 0.00 O ATOM 859 CB PRO A 59 -6.733 7.115 -0.557 1.00 0.00 C ATOM 860 CG PRO A 59 -5.871 6.732 -1.755 1.00 0.00 C ATOM 861 CD PRO A 59 -5.776 8.026 -2.557 1.00 0.00 C ATOM 0 HA PRO A 59 -7.243 9.124 0.080 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -6.510 6.494 0.311 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.794 6.992 -0.772 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -4.887 6.379 -1.445 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -6.327 5.932 -2.338 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -4.818 8.096 -3.073 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.553 8.070 -3.320 1.00 0.00 H new ATOM 869 N THR A 60 -5.260 9.977 1.337 1.00 0.00 N ATOM 870 CA THR A 60 -4.427 10.310 2.480 1.00 0.00 C ATOM 871 C THR A 60 -5.238 10.802 3.684 1.00 0.00 C ATOM 872 O THR A 60 -4.671 10.897 4.775 1.00 0.00 O ATOM 873 CB THR A 60 -3.337 11.304 2.061 1.00 0.00 C ATOM 874 OG1 THR A 60 -2.413 11.436 3.124 1.00 0.00 O ATOM 875 CG2 THR A 60 -3.882 12.689 1.691 1.00 0.00 C ATOM 0 H THR A 60 -5.815 10.764 1.000 1.00 0.00 H new ATOM 0 HA THR A 60 -3.942 9.395 2.819 1.00 0.00 H new ATOM 0 HB THR A 60 -2.864 10.905 1.164 1.00 0.00 H new ATOM 0 HG1 THR A 60 -2.857 11.223 3.971 1.00 0.00 H new ATOM 0 HG21 THR A 60 -3.056 13.340 1.405 1.00 0.00 H new ATOM 0 HG22 THR A 60 -4.577 12.596 0.856 1.00 0.00 H new ATOM 0 HG23 THR A 60 -4.401 13.117 2.549 1.00 0.00 H new ATOM 883 N LYS A 61 -6.534 11.103 3.529 1.00 0.00 N ATOM 884 CA LYS A 61 -7.363 11.644 4.611 1.00 0.00 C ATOM 885 C LYS A 61 -7.831 10.571 5.605 1.00 0.00 C ATOM 886 O LYS A 61 -8.988 10.570 6.020 1.00 0.00 O ATOM 887 CB LYS A 61 -8.482 12.550 4.081 1.00 0.00 C ATOM 888 CG LYS A 61 -9.480 11.793 3.215 1.00 0.00 C ATOM 889 CD LYS A 61 -10.552 12.704 2.597 1.00 0.00 C ATOM 890 CE LYS A 61 -11.520 13.267 3.654 1.00 0.00 C ATOM 891 NZ LYS A 61 -12.563 14.128 3.055 1.00 0.00 N ATOM 0 H LYS A 61 -7.036 10.978 2.650 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.723 12.295 5.206 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -9.006 13.005 4.921 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -8.044 13.362 3.501 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.944 11.279 2.417 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -9.967 11.026 3.817 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -10.068 13.529 2.075 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -11.117 12.143 1.852 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -11.994 12.442 4.186 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -10.957 13.840 4.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -13.191 14.484 3.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -12.114 14.930 2.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -13.118 13.576 2.371 1.00 0.00 H new ATOM 905 N CYS A 62 -6.911 9.679 5.991 1.00 0.00 N ATOM 906 CA CYS A 62 -7.105 8.500 6.833 1.00 0.00 C ATOM 907 C CYS A 62 -8.144 7.529 6.256 1.00 0.00 C ATOM 908 O CYS A 62 -7.781 6.447 5.795 1.00 0.00 O ATOM 909 CB CYS A 62 -7.367 8.893 8.269 1.00 0.00 C ATOM 910 SG CYS A 62 -7.829 7.463 9.306 1.00 0.00 S ATOM 0 H CYS A 62 -5.938 9.773 5.699 1.00 0.00 H new ATOM 0 HA CYS A 62 -6.172 7.936 6.836 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.476 9.366 8.682 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -8.165 9.635 8.300 1.00 0.00 H new ATOM 915 N GLY A 63 -9.412 7.944 6.222 1.00 0.00 N ATOM 916 CA GLY A 63 -10.440 7.318 5.411 1.00 0.00 C ATOM 917 C GLY A 63 -10.035 7.447 3.945 1.00 0.00 C ATOM 918 O GLY A 63 -10.150 8.519 3.355 1.00 0.00 O ATOM 0 H GLY A 63 -9.751 8.736 6.768 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.553 6.269 5.683 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -11.404 7.797 5.583 1.00 0.00 H new ATOM 922 N GLY A 64 -9.509 6.364 3.377 1.00 0.00 N ATOM 923 CA GLY A 64 -8.992 6.337 2.020 1.00 0.00 C ATOM 924 C GLY A 64 -8.743 4.895 1.586 1.00 0.00 C ATOM 925 O GLY A 64 -9.273 4.451 0.572 1.00 0.00 O ATOM 0 H GLY A 64 -9.431 5.468 3.859 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -9.701 6.812 1.342 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -8.065 6.908 1.964 1.00 0.00 H new ATOM 929 N CYS A 65 -7.933 4.172 2.362 1.00 0.00 N ATOM 930 CA CYS A 65 -7.583 2.782 2.089 1.00 0.00 C ATOM 931 C CYS A 65 -8.694 1.866 2.594 1.00 0.00 C ATOM 932 O CYS A 65 -9.281 1.101 1.835 1.00 0.00 O ATOM 933 CB CYS A 65 -6.278 2.457 2.766 1.00 0.00 C ATOM 934 SG CYS A 65 -4.937 3.341 1.948 1.00 0.00 S ATOM 0 H CYS A 65 -7.498 4.542 3.207 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.471 2.631 1.015 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -6.323 2.737 3.818 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -6.095 1.383 2.729 1.00 0.00 H new ATOM 939 N HIS A 66 -8.965 1.946 3.897 1.00 0.00 N ATOM 940 CA HIS A 66 -10.005 1.172 4.551 1.00 0.00 C ATOM 941 C HIS A 66 -11.370 1.707 4.135 1.00 0.00 C ATOM 942 O HIS A 66 -11.670 2.881 4.364 1.00 0.00 O ATOM 943 CB HIS A 66 -9.829 1.271 6.065 1.00 0.00 C ATOM 944 CG HIS A 66 -8.489 0.767 6.517 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.102 -0.547 6.600 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.462 1.538 6.977 1.00 0.00 C ATOM 947 CE1 HIS A 66 -6.869 -0.566 7.134 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.437 0.685 7.392 1.00 0.00 N ATOM 0 H HIS A 66 -8.457 2.562 4.532 1.00 0.00 H new ATOM 0 HA HIS A 66 -9.934 0.125 4.256 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.948 2.309 6.375 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.615 0.699 6.558 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -8.648 -1.358 6.310 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -7.445 2.617 7.014 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.300 -1.463 7.330 1.00 0.00 H new ATOM 956 N ILE A 67 -12.195 0.863 3.517 1.00 0.00 N ATOM 957 CA ILE A 67 -13.501 1.300 3.050 1.00 0.00 C ATOM 958 C ILE A 67 -14.480 1.307 4.229 1.00 0.00 C ATOM 959 O ILE A 67 -15.140 0.303 4.492 1.00 0.00 O ATOM 960 CB ILE A 67 -13.958 0.456 1.845 1.00 0.00 C ATOM 961 CG1 ILE A 67 -12.927 0.613 0.708 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.344 0.924 1.366 1.00 0.00 C ATOM 963 CD1 ILE A 67 -13.199 -0.295 -0.495 1.00 0.00 C ATOM 0 H ILE A 67 -11.981 -0.117 3.331 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.456 2.323 2.676 1.00 0.00 H new ATOM 0 HB ILE A 67 -14.029 -0.592 2.137 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -12.921 1.651 0.375 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -11.932 0.397 1.098 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -15.657 0.321 0.514 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -16.066 0.812 2.175 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.292 1.972 1.069 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -12.435 -0.131 -1.255 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -13.176 -1.337 -0.177 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -14.180 -0.064 -0.911 1.00 0.00 H new ATOM 975 N LYS A 68 -14.575 2.464 4.894 1.00 0.00 N ATOM 976 CA LYS A 68 -15.560 2.804 5.916 1.00 0.00 C ATOM 977 C LYS A 68 -15.104 2.278 7.281 1.00 0.00 C ATOM 978 O LYS A 68 -15.858 1.495 7.898 1.00 0.00 O ATOM 979 CB LYS A 68 -16.987 2.400 5.477 1.00 0.00 C ATOM 980 CG LYS A 68 -18.132 3.212 6.109 1.00 0.00 C ATOM 981 CD LYS A 68 -18.302 2.909 7.602 1.00 0.00 C ATOM 982 CE LYS A 68 -19.600 3.482 8.177 1.00 0.00 C ATOM 983 NZ LYS A 68 -19.744 3.122 9.602 1.00 0.00 N ATOM 984 OXT LYS A 68 -14.019 2.727 7.711 1.00 0.00 O ATOM 0 H LYS A 68 -13.925 3.231 4.719 1.00 0.00 H new ATOM 0 HA LYS A 68 -15.624 3.885 6.036 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -17.054 2.493 4.393 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -17.137 1.347 5.716 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -17.937 4.276 5.976 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -19.063 2.991 5.587 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -18.288 1.830 7.753 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -17.454 3.319 8.151 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -19.604 4.567 8.069 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -20.452 3.102 7.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -20.630 3.520 9.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -19.762 2.087 9.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -18.941 3.505 10.140 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.340 -6.580 -5.228 1.00 0.00 FE HETATM 1000 CHA HEC A 69 3.607 -9.263 -3.144 1.00 0.00 C HETATM 1001 CHB HEC A 69 5.601 -8.721 -7.598 1.00 0.00 C HETATM 1002 CHC HEC A 69 4.866 -3.845 -7.314 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.178 -4.415 -2.722 1.00 0.00 C HETATM 1004 NA HEC A 69 4.598 -8.605 -5.334 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.227 -9.493 -4.368 1.00 0.00 C HETATM 1006 C2A HEC A 69 4.532 -10.809 -4.857 1.00 0.00 C HETATM 1007 C3A HEC A 69 5.168 -10.670 -6.066 1.00 0.00 C HETATM 1008 C4A HEC A 69 5.140 -9.265 -6.399 1.00 0.00 C HETATM 1009 CMA HEC A 69 5.751 -11.802 -6.878 1.00 0.00 C HETATM 1010 CAA HEC A 69 3.998 -12.082 -4.265 1.00 0.00 C HETATM 1011 CBA HEC A 69 2.468 -12.177 -4.409 1.00 0.00 C HETATM 1012 CGA HEC A 69 1.983 -11.773 -5.809 1.00 0.00 C HETATM 1013 O1A HEC A 69 2.345 -12.479 -6.774 1.00 0.00 O HETATM 1014 O2A HEC A 69 1.267 -10.751 -5.900 1.00 0.00 O HETATM 1015 NB HEC A 69 5.089 -6.331 -7.119 1.00 0.00 N HETATM 1016 C1B HEC A 69 5.542 -7.356 -7.897 1.00 0.00 C HETATM 1017 C2B HEC A 69 5.975 -6.791 -9.150 1.00 0.00 C HETATM 1018 C3B HEC A 69 5.764 -5.427 -9.087 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.206 -5.132 -7.782 1.00 0.00 C HETATM 1020 CMB HEC A 69 6.585 -7.579 -10.288 1.00 0.00 C HETATM 1021 CAB HEC A 69 6.070 -4.427 -10.184 1.00 0.00 C HETATM 1022 CBB HEC A 69 5.105 -4.525 -11.368 1.00 0.00 C HETATM 1023 NC HEC A 69 4.081 -4.508 -5.047 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.374 -3.596 -6.028 1.00 0.00 C HETATM 1025 C2C HEC A 69 4.041 -2.287 -5.509 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.719 -2.445 -4.181 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.615 -3.864 -3.931 1.00 0.00 C HETATM 1028 CMC HEC A 69 4.021 -0.984 -6.274 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.766 -1.371 -3.114 1.00 0.00 C HETATM 1030 CBC HEC A 69 2.526 -0.473 -3.061 1.00 0.00 C HETATM 1031 ND HEC A 69 3.515 -6.803 -3.278 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.127 -5.783 -2.469 1.00 0.00 C HETATM 1033 C2D HEC A 69 2.619 -6.364 -1.249 1.00 0.00 C HETATM 1034 C3D HEC A 69 2.762 -7.729 -1.352 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.310 -7.998 -2.659 1.00 0.00 C HETATM 1036 CMD HEC A 69 2.015 -5.612 -0.086 1.00 0.00 C HETATM 1037 CAD HEC A 69 2.575 -8.722 -0.228 1.00 0.00 C HETATM 1038 CBD HEC A 69 1.129 -9.023 0.161 1.00 0.00 C HETATM 1039 CGD HEC A 69 1.065 -9.300 1.656 1.00 0.00 C HETATM 1040 O1D HEC A 69 0.809 -8.326 2.388 1.00 0.00 O HETATM 1041 O2D HEC A 69 1.280 -10.466 2.059 1.00 0.00 O HETATM 0 HMD3 HEC A 69 2.749 -4.913 0.316 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.138 -5.061 -0.425 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 1.722 -6.318 0.691 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 5.014 -0.783 -6.677 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 3.304 -1.054 -7.092 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.730 -0.174 -5.605 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 7.498 -8.065 -9.945 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 5.877 -8.335 -10.628 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 6.820 -6.905 -11.112 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 6.518 -12.311 -6.294 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 4.962 -12.509 -7.136 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 6.194 -11.404 -7.791 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 0.487 -8.179 -0.093 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 0.760 -9.883 -0.397 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 2.404 0.036 -4.017 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.644 -1.081 -2.859 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 2.646 0.266 -2.269 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.164 -5.522 -11.804 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 4.088 -4.338 -11.025 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 5.376 -3.784 -12.120 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 2.149 -13.198 -4.198 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 1.996 -11.535 -3.665 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 3.057 -9.658 -0.511 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 3.098 -8.348 0.652 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 4.464 -12.936 -4.757 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 4.269 -12.135 -3.210 1.00 0.00 H new HETATM 0 HHD HEC A 69 2.859 -3.734 -1.933 1.00 0.00 H new HETATM 0 HHC HEC A 69 4.993 -3.000 -7.990 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.029 -9.395 -8.340 1.00 0.00 H new HETATM 0 HHA HEC A 69 3.340 -10.125 -2.532 1.00 0.00 H new HETATM 0 H2D HEC A 69 0.428 -10.938 2.164 1.00 0.00 H new HETATM 0 H2A HEC A 69 0.467 -10.958 -6.427 1.00 0.00 H new HETATM 1074 FE HEC A 70 -1.182 3.484 -2.684 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.404 4.997 -4.901 1.00 0.00 C HETATM 1076 CHB HEC A 70 -3.786 1.679 -1.261 1.00 0.00 C HETATM 1077 CHC HEC A 70 1.046 1.908 -0.544 1.00 0.00 C HETATM 1078 CHD HEC A 70 1.428 5.273 -4.094 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.210 3.346 -3.032 1.00 0.00 N HETATM 1080 C1A HEC A 70 -3.895 4.049 -3.991 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.285 3.672 -3.885 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.377 2.704 -2.910 1.00 0.00 C HETATM 1083 C4A HEC A 70 -4.067 2.539 -2.332 1.00 0.00 C HETATM 1084 CMA HEC A 70 -6.608 1.905 -2.558 1.00 0.00 C HETATM 1085 CAA HEC A 70 -6.444 4.301 -4.623 1.00 0.00 C HETATM 1086 CBA HEC A 70 -6.736 3.675 -5.989 1.00 0.00 C HETATM 1087 CGA HEC A 70 -7.869 4.413 -6.697 1.00 0.00 C HETATM 1088 O1A HEC A 70 -7.922 4.314 -7.940 1.00 0.00 O HETATM 1089 O2A HEC A 70 -8.656 5.075 -5.984 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.351 2.123 -1.094 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.509 1.526 -0.705 1.00 0.00 C HETATM 1092 C2B HEC A 70 -2.189 0.623 0.378 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.825 0.672 0.589 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.306 1.630 -0.367 1.00 0.00 C HETATM 1095 CMB HEC A 70 -3.172 -0.297 1.049 1.00 0.00 C HETATM 1096 CAB HEC A 70 0.019 -0.306 1.411 1.00 0.00 C HETATM 1097 CBB HEC A 70 -0.073 -1.740 0.878 1.00 0.00 C HETATM 1098 NC HEC A 70 0.865 3.530 -2.409 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.551 2.778 -1.503 1.00 0.00 C HETATM 1100 C2C HEC A 70 2.959 3.012 -1.708 1.00 0.00 C HETATM 1101 C3C HEC A 70 3.063 4.010 -2.655 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.728 4.307 -3.121 1.00 0.00 C HETATM 1103 CMC HEC A 70 4.095 2.314 -0.985 1.00 0.00 C HETATM 1104 CAC HEC A 70 4.283 4.824 -3.019 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.651 4.156 -2.850 1.00 0.00 C HETATM 1106 ND HEC A 70 -1.023 4.923 -4.208 1.00 0.00 N HETATM 1107 C1D HEC A 70 0.144 5.523 -4.580 1.00 0.00 C HETATM 1108 C2D HEC A 70 -0.171 6.466 -5.628 1.00 0.00 C HETATM 1109 C3D HEC A 70 -1.524 6.376 -5.868 1.00 0.00 C HETATM 1110 C4D HEC A 70 -2.062 5.387 -4.960 1.00 0.00 C HETATM 1111 CMD HEC A 70 0.806 7.337 -6.386 1.00 0.00 C HETATM 1112 CAD HEC A 70 -2.282 7.152 -6.922 1.00 0.00 C HETATM 1113 CBD HEC A 70 -2.306 6.454 -8.286 1.00 0.00 C HETATM 1114 CGD HEC A 70 -2.720 7.416 -9.396 1.00 0.00 C HETATM 1115 O1D HEC A 70 -3.439 8.385 -9.072 1.00 0.00 O HETATM 1116 O2D HEC A 70 -2.287 7.179 -10.544 1.00 0.00 O HETATM 0 HMD3 HEC A 70 1.328 7.991 -5.688 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 1.530 6.707 -6.903 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 0.265 7.942 -7.114 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 4.014 2.501 0.086 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 4.040 1.241 -1.171 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 5.048 2.697 -1.349 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.977 0.290 1.491 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.587 -0.985 0.313 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.665 -0.864 1.830 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.403 2.581 -2.243 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -6.937 1.340 -3.430 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.375 1.216 -1.747 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -1.319 6.046 -8.505 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -2.999 5.613 -8.254 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 5.792 3.875 -1.806 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.701 3.265 -3.476 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 6.435 4.852 -3.147 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -1.110 -2.075 0.913 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 0.283 -1.769 -0.152 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 0.542 -2.397 1.493 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -5.838 3.703 -6.606 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -7.003 2.626 -5.863 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -3.306 7.308 -6.583 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -1.830 8.138 -7.033 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -7.338 4.226 -4.004 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -6.239 5.363 -4.759 1.00 0.00 H new HETATM 0 HHD HEC A 70 2.250 5.866 -4.495 1.00 0.00 H new HETATM 0 HHC HEC A 70 1.757 1.409 0.114 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.605 1.098 -0.838 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.105 5.454 -5.599 1.00 0.00 H new HETATM 0 H2D HEC A 70 -2.780 7.718 -11.197 1.00 0.00 H new HETATM 0 H2A HEC A 70 -9.326 5.510 -6.552 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.817 1.248 8.349 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.281 -1.992 9.383 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.795 1.846 11.131 1.00 0.00 C HETATM 1152 CHC HEC A 71 -5.282 4.498 7.283 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.315 0.549 5.236 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.430 0.120 9.981 1.00 0.00 N HETATM 1155 C1A HEC A 71 -5.079 -1.181 10.197 1.00 0.00 C HETATM 1156 C2A HEC A 71 -5.745 -1.612 11.411 1.00 0.00 C HETATM 1157 C3A HEC A 71 -6.407 -0.517 11.920 1.00 0.00 C HETATM 1158 C4A HEC A 71 -6.244 0.569 10.980 1.00 0.00 C HETATM 1159 CMA HEC A 71 -7.149 -0.459 13.236 1.00 0.00 C HETATM 1160 CAA HEC A 71 -5.793 -3.022 11.970 1.00 0.00 C HETATM 1161 CBA HEC A 71 -7.018 -3.833 11.519 1.00 0.00 C HETATM 1162 CGA HEC A 71 -8.265 -3.634 12.377 1.00 0.00 C HETATM 1163 O1A HEC A 71 -9.369 -3.810 11.817 1.00 0.00 O HETATM 1164 O2A HEC A 71 -8.110 -3.346 13.583 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.814 2.878 9.089 1.00 0.00 N HETATM 1166 C1B HEC A 71 -6.540 2.900 10.245 1.00 0.00 C HETATM 1167 C2B HEC A 71 -7.010 4.253 10.429 1.00 0.00 C HETATM 1168 C3B HEC A 71 -6.488 5.014 9.402 1.00 0.00 C HETATM 1169 C4B HEC A 71 -5.822 4.107 8.506 1.00 0.00 C HETATM 1170 CMB HEC A 71 -7.931 4.707 11.533 1.00 0.00 C HETATM 1171 CAB HEC A 71 -6.283 6.511 9.349 1.00 0.00 C HETATM 1172 CBB HEC A 71 -5.209 6.971 10.333 1.00 0.00 C HETATM 1173 NC HEC A 71 -4.314 2.360 6.590 1.00 0.00 N HETATM 1174 C1C HEC A 71 -4.634 3.657 6.416 1.00 0.00 C HETATM 1175 C2C HEC A 71 -4.234 4.066 5.097 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.770 2.944 4.452 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.755 1.866 5.440 1.00 0.00 C HETATM 1178 CMC HEC A 71 -4.485 5.433 4.500 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.500 2.863 2.953 1.00 0.00 C HETATM 1180 CBC HEC A 71 -2.356 3.763 2.467 1.00 0.00 C HETATM 1181 ND HEC A 71 -3.860 -0.379 7.516 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.350 -0.449 6.236 1.00 0.00 C HETATM 1183 C2D HEC A 71 -2.887 -1.809 6.059 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.075 -2.478 7.246 1.00 0.00 C HETATM 1185 C4D HEC A 71 -3.760 -1.589 8.146 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.353 -2.433 4.797 1.00 0.00 C HETATM 1187 CAD HEC A 71 -2.812 -3.943 7.493 1.00 0.00 C HETATM 1188 CBD HEC A 71 -4.064 -4.816 7.386 1.00 0.00 C HETATM 1189 CGD HEC A 71 -4.706 -4.673 6.018 1.00 0.00 C HETATM 1190 O1D HEC A 71 -4.281 -5.431 5.122 1.00 0.00 O HETATM 1191 O2D HEC A 71 -5.566 -3.775 5.876 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.115 -2.390 4.019 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.468 -1.888 4.468 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.088 -3.473 4.989 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -5.558 5.624 4.466 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -4.001 6.193 5.114 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -4.077 5.469 3.490 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -8.873 4.163 11.468 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -7.465 4.512 12.499 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -8.121 5.775 11.432 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -7.951 -1.197 13.234 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -6.460 -0.675 14.052 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -7.572 0.537 13.372 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -3.801 -5.859 7.562 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -4.778 -4.532 8.159 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -2.591 4.803 2.692 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -1.432 3.482 2.972 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -2.232 3.644 1.391 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -5.505 6.702 11.347 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -4.263 6.487 10.091 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -5.092 8.052 10.264 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -7.255 -3.565 10.489 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -6.757 -4.891 11.521 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.070 -4.296 6.777 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -2.379 -4.064 8.486 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -4.889 -3.552 11.670 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -5.785 -2.970 13.059 1.00 0.00 H new HETATM 0 HHD HEC A 71 -2.925 0.282 4.254 1.00 0.00 H new HETATM 0 HHC HEC A 71 -5.382 5.545 6.996 1.00 0.00 H new HETATM 0 HHB HEC A 71 -7.455 2.029 11.979 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.050 -2.999 9.732 1.00 0.00 H new HETATM 0 H2D HEC A 71 -5.273 -3.148 5.183 1.00 0.00 H new HETATM 0 H2A HEC A 71 -8.963 -3.046 13.960 1.00 0.00 H new