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 61 LYS NZ :NH3+ -164:sc= 2.57 (180deg=1.02) USER MOD Set 1.2: A 70 HEC O2A : rot -58:sc= 0.232 USER MOD Set 2.1: A 56 ASN : amide:sc= 0.923 K(o=1.8,f=0.32) USER MOD Set 2.2: A 57 ASN : amide:sc= 0.89 K(o=1.8,f=0.32) USER MOD Set 3.1: A 36 LYS NZ :NH3+ -174:sc= 0.678 (180deg=-0.36) USER MOD Set 3.2: A 69 HEC O2D : rot -53:sc= 0.417 USER MOD Single : A 1 ALA N :NH3+ -149:sc= 1.35 (180deg=0.475) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0509 USER MOD Single : A 6 TYR OH : rot -150:sc= 1.28 USER MOD Single : A 8 ASN : amide:sc= -1.7 X(o=-1.7,f=-1.7) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -140:sc= 0.516 (180deg=-1.94!) USER MOD Single : A 12 ASN : amide:sc= 1.14 K(o=1.1,f=-0.77) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 6:sc= 0.603 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=-0.00364) USER MOD Single : A 43 SER OG : rot 20:sc= 1 USER MOD Single : A 46 LYS NZ :NH3+ -147:sc= 1.12 (180deg=-2.41!) USER MOD Single : A 50 LYS NZ :NH3+ 142:sc= 2.42 (180deg=0.343) USER MOD Single : A 51 THR OG1 : rot 15:sc= 0.0837 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot -23:sc= 0.149 USER MOD Single : A 60 THR OG1 : rot 180:sc= -0.0745 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 HEC O2A : rot 179:sc= 0 USER MOD Single : A 70 HEC O2D : rot 178:sc= 0 USER MOD Single : A 71 HEC O2A : rot 90:sc= 0.864 USER MOD Single : A 71 HEC O2D : rot 167:sc=-0.00143 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.212 -10.343 -6.871 1.00 0.00 N ATOM 2 CA ALA A 1 -4.578 -9.907 -8.224 1.00 0.00 C ATOM 3 C ALA A 1 -3.448 -9.007 -8.680 1.00 0.00 C ATOM 4 O ALA A 1 -2.554 -8.784 -7.858 1.00 0.00 O ATOM 5 CB ALA A 1 -4.872 -11.024 -9.207 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.594 -11.295 -6.698 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.176 -10.364 -6.781 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.606 -9.679 -6.174 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.533 -9.383 -8.191 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.132 -10.597 -10.176 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.990 -11.656 -9.314 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.705 -11.623 -8.839 1.00 0.00 H new ATOM 13 N ASP A 2 -3.562 -8.486 -9.897 1.00 0.00 N ATOM 14 CA ASP A 2 -3.377 -7.082 -10.219 1.00 0.00 C ATOM 15 C ASP A 2 -3.873 -6.191 -9.078 1.00 0.00 C ATOM 16 O ASP A 2 -3.232 -5.195 -8.753 1.00 0.00 O ATOM 17 CB ASP A 2 -4.192 -6.797 -11.495 1.00 0.00 C ATOM 18 CG ASP A 2 -5.687 -7.076 -11.335 1.00 0.00 C ATOM 19 OD1 ASP A 2 -6.002 -7.996 -10.540 1.00 0.00 O ATOM 20 OD2 ASP A 2 -6.473 -6.375 -11.998 1.00 0.00 O ATOM 0 H ASP A 2 -3.794 -9.053 -10.713 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.319 -6.867 -10.369 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.053 -5.754 -11.781 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.801 -7.406 -12.310 1.00 0.00 H new ATOM 25 N VAL A 3 -4.991 -6.578 -8.466 1.00 0.00 N ATOM 26 CA VAL A 3 -5.540 -5.938 -7.268 1.00 0.00 C ATOM 27 C VAL A 3 -5.409 -6.872 -6.057 1.00 0.00 C ATOM 28 O VAL A 3 -5.341 -8.093 -6.208 1.00 0.00 O ATOM 29 CB VAL A 3 -6.977 -5.452 -7.534 1.00 0.00 C ATOM 30 CG1 VAL A 3 -7.969 -6.603 -7.735 1.00 0.00 C ATOM 31 CG2 VAL A 3 -7.480 -4.526 -6.419 1.00 0.00 C ATOM 0 H VAL A 3 -5.554 -7.362 -8.795 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.962 -5.047 -7.022 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.926 -4.890 -8.467 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.964 -6.198 -7.918 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.659 -7.205 -8.589 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.990 -7.226 -6.841 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.497 -4.205 -6.644 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.470 -5.061 -5.469 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.831 -3.653 -6.350 1.00 0.00 H new ATOM 41 N VAL A 4 -5.327 -6.332 -4.842 1.00 0.00 N ATOM 42 CA VAL A 4 -5.304 -7.123 -3.615 1.00 0.00 C ATOM 43 C VAL A 4 -6.209 -6.399 -2.615 1.00 0.00 C ATOM 44 O VAL A 4 -6.327 -5.181 -2.684 1.00 0.00 O ATOM 45 CB VAL A 4 -3.846 -7.307 -3.137 1.00 0.00 C ATOM 46 CG1 VAL A 4 -3.762 -7.915 -1.727 1.00 0.00 C ATOM 47 CG2 VAL A 4 -3.047 -8.205 -4.093 1.00 0.00 C ATOM 0 H VAL A 4 -5.274 -5.326 -4.681 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.684 -8.135 -3.753 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.417 -6.305 -3.120 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.716 -8.023 -1.439 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.268 -7.260 -1.018 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.242 -8.893 -1.723 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.027 -8.312 -3.725 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.517 -9.187 -4.148 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.029 -7.755 -5.086 1.00 0.00 H new ATOM 57 N THR A 5 -6.859 -7.127 -1.708 1.00 0.00 N ATOM 58 CA THR A 5 -7.834 -6.584 -0.771 1.00 0.00 C ATOM 59 C THR A 5 -7.759 -7.477 0.467 1.00 0.00 C ATOM 60 O THR A 5 -7.465 -8.663 0.313 1.00 0.00 O ATOM 61 CB THR A 5 -9.233 -6.654 -1.412 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.210 -6.095 -2.712 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.295 -5.920 -0.589 1.00 0.00 C ATOM 0 H THR A 5 -6.717 -8.132 -1.604 1.00 0.00 H new ATOM 0 HA THR A 5 -7.637 -5.544 -0.512 1.00 0.00 H new ATOM 0 HB THR A 5 -9.498 -7.711 -1.452 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.105 -6.148 -3.107 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.261 -6.001 -1.087 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.359 -6.366 0.403 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.022 -4.869 -0.497 1.00 0.00 H new ATOM 71 N TYR A 6 -8.016 -6.944 1.667 1.00 0.00 N ATOM 72 CA TYR A 6 -8.088 -7.752 2.882 1.00 0.00 C ATOM 73 C TYR A 6 -9.205 -7.250 3.806 1.00 0.00 C ATOM 74 O TYR A 6 -9.439 -6.047 3.942 1.00 0.00 O ATOM 75 CB TYR A 6 -6.725 -7.795 3.595 1.00 0.00 C ATOM 76 CG TYR A 6 -5.676 -8.691 2.954 1.00 0.00 C ATOM 77 CD1 TYR A 6 -5.682 -10.073 3.222 1.00 0.00 C ATOM 78 CD2 TYR A 6 -4.628 -8.142 2.189 1.00 0.00 C ATOM 79 CE1 TYR A 6 -4.625 -10.885 2.774 1.00 0.00 C ATOM 80 CE2 TYR A 6 -3.540 -8.945 1.791 1.00 0.00 C ATOM 81 CZ TYR A 6 -3.526 -10.314 2.110 1.00 0.00 C ATOM 82 OH TYR A 6 -2.494 -11.120 1.728 1.00 0.00 O ATOM 0 H TYR A 6 -8.178 -5.949 1.819 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.336 -8.775 2.601 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.329 -6.781 3.645 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.882 -8.127 4.621 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -6.501 -10.511 3.773 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.658 -7.100 1.906 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.658 -11.952 2.941 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.718 -8.509 1.242 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.660 -10.606 1.728 1.00 0.00 H new ATOM 92 N GLU A 7 -9.899 -8.183 4.460 1.00 0.00 N ATOM 93 CA GLU A 7 -11.006 -7.890 5.355 1.00 0.00 C ATOM 94 C GLU A 7 -10.475 -7.242 6.637 1.00 0.00 C ATOM 95 O GLU A 7 -9.587 -7.793 7.280 1.00 0.00 O ATOM 96 CB GLU A 7 -11.763 -9.190 5.646 1.00 0.00 C ATOM 97 CG GLU A 7 -12.251 -9.861 4.348 1.00 0.00 C ATOM 98 CD GLU A 7 -13.767 -9.967 4.313 1.00 0.00 C ATOM 99 OE1 GLU A 7 -14.292 -10.865 5.003 1.00 0.00 O ATOM 100 OE2 GLU A 7 -14.369 -9.116 3.622 1.00 0.00 O ATOM 0 H GLU A 7 -9.699 -9.180 4.377 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.697 -7.185 4.893 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -11.114 -9.876 6.190 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.616 -8.979 6.291 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -11.905 -9.287 3.488 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.813 -10.856 4.264 1.00 0.00 H new ATOM 107 N ASN A 8 -10.986 -6.054 6.981 1.00 0.00 N ATOM 108 CA ASN A 8 -10.552 -5.266 8.134 1.00 0.00 C ATOM 109 C ASN A 8 -11.798 -4.813 8.889 1.00 0.00 C ATOM 110 O ASN A 8 -12.817 -4.525 8.262 1.00 0.00 O ATOM 111 CB ASN A 8 -9.788 -4.009 7.685 1.00 0.00 C ATOM 112 CG ASN A 8 -8.369 -4.254 7.177 1.00 0.00 C ATOM 113 OD1 ASN A 8 -7.421 -3.653 7.666 1.00 0.00 O ATOM 114 ND2 ASN A 8 -8.185 -5.075 6.153 1.00 0.00 N ATOM 0 H ASN A 8 -11.732 -5.605 6.450 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.897 -5.877 8.756 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -10.359 -3.519 6.896 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.741 -3.314 8.523 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.250 -5.209 5.768 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.979 -5.573 5.750 1.00 0.00 H new ATOM 121 N LYS A 9 -11.697 -4.698 10.216 1.00 0.00 N ATOM 122 CA LYS A 9 -12.726 -4.150 11.096 1.00 0.00 C ATOM 123 C LYS A 9 -12.830 -2.629 10.972 1.00 0.00 C ATOM 124 O LYS A 9 -13.720 -2.021 11.572 1.00 0.00 O ATOM 125 CB LYS A 9 -12.452 -4.552 12.555 1.00 0.00 C ATOM 126 CG LYS A 9 -12.853 -6.003 12.849 1.00 0.00 C ATOM 127 CD LYS A 9 -14.354 -6.069 13.188 1.00 0.00 C ATOM 128 CE LYS A 9 -14.871 -7.494 13.421 1.00 0.00 C ATOM 129 NZ LYS A 9 -14.204 -8.166 14.556 1.00 0.00 N ATOM 0 H LYS A 9 -10.864 -4.996 10.723 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.682 -4.570 10.785 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.392 -4.420 12.772 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -12.999 -3.885 13.221 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -12.638 -6.632 11.985 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -12.265 -6.391 13.681 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -14.542 -5.473 14.081 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -14.921 -5.614 12.376 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -15.945 -7.461 13.604 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -14.720 -8.083 12.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -14.591 -9.125 14.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -13.182 -8.225 14.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -14.369 -7.622 15.427 1.00 0.00 H new ATOM 143 N LYS A 10 -11.934 -1.977 10.229 1.00 0.00 N ATOM 144 CA LYS A 10 -12.270 -0.709 9.604 1.00 0.00 C ATOM 145 C LYS A 10 -13.243 -0.975 8.457 1.00 0.00 C ATOM 146 O LYS A 10 -14.413 -1.261 8.710 1.00 0.00 O ATOM 147 CB LYS A 10 -10.992 0.051 9.241 1.00 0.00 C ATOM 148 CG LYS A 10 -10.175 0.417 10.482 1.00 0.00 C ATOM 149 CD LYS A 10 -10.958 1.201 11.555 1.00 0.00 C ATOM 150 CE LYS A 10 -11.559 0.334 12.686 1.00 0.00 C ATOM 151 NZ LYS A 10 -13.040 0.302 12.703 1.00 0.00 N ATOM 0 H LYS A 10 -10.985 -2.305 10.050 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.794 -0.038 10.285 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -10.384 -0.559 8.573 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -11.252 0.959 8.696 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.788 -0.498 10.929 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.314 1.010 10.173 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.294 1.942 11.999 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.766 1.748 11.068 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.186 -0.685 12.585 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.204 0.710 13.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.377 0.342 13.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -13.411 1.118 12.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.373 -0.577 12.259 1.00 0.00 H new ATOM 165 N GLY A 11 -12.768 -0.926 7.218 1.00 0.00 N ATOM 166 CA GLY A 11 -13.645 -0.930 6.064 1.00 0.00 C ATOM 167 C GLY A 11 -12.923 -1.535 4.879 1.00 0.00 C ATOM 168 O GLY A 11 -12.676 -0.831 3.906 1.00 0.00 O ATOM 0 H GLY A 11 -11.774 -0.883 6.991 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -14.548 -1.501 6.283 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -13.960 0.087 5.830 1.00 0.00 H new ATOM 172 N ASN A 12 -12.591 -2.829 5.005 1.00 0.00 N ATOM 173 CA ASN A 12 -12.042 -3.706 3.968 1.00 0.00 C ATOM 174 C ASN A 12 -10.930 -3.041 3.154 1.00 0.00 C ATOM 175 O ASN A 12 -11.172 -2.318 2.189 1.00 0.00 O ATOM 176 CB ASN A 12 -13.163 -4.238 3.068 1.00 0.00 C ATOM 177 CG ASN A 12 -13.075 -5.749 2.894 1.00 0.00 C ATOM 178 OD1 ASN A 12 -12.173 -6.250 2.234 1.00 0.00 O ATOM 179 ND2 ASN A 12 -14.007 -6.472 3.507 1.00 0.00 N ATOM 0 H ASN A 12 -12.708 -3.319 5.892 1.00 0.00 H new ATOM 0 HA ASN A 12 -11.575 -4.551 4.474 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -14.130 -3.977 3.498 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -13.107 -3.755 2.092 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -13.990 -7.490 3.439 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -14.739 -6.009 4.046 1.00 0.00 H new ATOM 186 N VAL A 13 -9.686 -3.268 3.559 1.00 0.00 N ATOM 187 CA VAL A 13 -8.584 -2.508 3.007 1.00 0.00 C ATOM 188 C VAL A 13 -8.352 -2.913 1.555 1.00 0.00 C ATOM 189 O VAL A 13 -8.326 -4.104 1.246 1.00 0.00 O ATOM 190 CB VAL A 13 -7.327 -2.660 3.869 1.00 0.00 C ATOM 191 CG1 VAL A 13 -6.622 -3.986 3.614 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.351 -1.507 3.622 1.00 0.00 C ATOM 0 H VAL A 13 -9.423 -3.963 4.258 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.836 -1.448 3.017 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.653 -2.639 4.909 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.736 -4.054 4.245 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.298 -4.808 3.848 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.327 -4.046 2.566 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.467 -1.639 4.246 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.056 -1.498 2.573 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.834 -0.562 3.871 1.00 0.00 H new ATOM 202 N THR A 14 -8.162 -1.921 0.687 1.00 0.00 N ATOM 203 CA THR A 14 -7.794 -2.110 -0.705 1.00 0.00 C ATOM 204 C THR A 14 -6.284 -1.892 -0.843 1.00 0.00 C ATOM 205 O THR A 14 -5.775 -0.820 -0.517 1.00 0.00 O ATOM 206 CB THR A 14 -8.612 -1.145 -1.573 1.00 0.00 C ATOM 207 OG1 THR A 14 -9.988 -1.352 -1.315 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.365 -1.372 -3.068 1.00 0.00 C ATOM 0 H THR A 14 -8.264 -0.939 0.945 1.00 0.00 H new ATOM 0 HA THR A 14 -8.017 -3.121 -1.045 1.00 0.00 H new ATOM 0 HB THR A 14 -8.306 -0.129 -1.323 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.520 -0.738 -1.864 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.963 -0.668 -3.647 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.309 -1.218 -3.290 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.647 -2.391 -3.333 1.00 0.00 H new ATOM 216 N PHE A 15 -5.573 -2.919 -1.308 1.00 0.00 N ATOM 217 CA PHE A 15 -4.221 -2.826 -1.839 1.00 0.00 C ATOM 218 C PHE A 15 -4.353 -2.734 -3.364 1.00 0.00 C ATOM 219 O PHE A 15 -5.445 -2.832 -3.916 1.00 0.00 O ATOM 220 CB PHE A 15 -3.417 -4.095 -1.496 1.00 0.00 C ATOM 221 CG PHE A 15 -2.847 -4.302 -0.105 1.00 0.00 C ATOM 222 CD1 PHE A 15 -3.672 -4.156 1.024 1.00 0.00 C ATOM 223 CD2 PHE A 15 -1.648 -5.039 0.010 1.00 0.00 C ATOM 224 CE1 PHE A 15 -3.340 -4.803 2.227 1.00 0.00 C ATOM 225 CE2 PHE A 15 -1.326 -5.695 1.209 1.00 0.00 C ATOM 226 CZ PHE A 15 -2.193 -5.604 2.308 1.00 0.00 C ATOM 0 H PHE A 15 -5.939 -3.871 -1.324 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.707 -1.964 -1.415 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.060 -4.949 -1.709 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.582 -4.143 -2.195 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.562 -3.546 0.967 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.973 -5.099 -0.831 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.973 -4.682 3.094 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.414 -6.268 1.285 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.977 -6.150 3.214 1.00 0.00 H new ATOM 236 N ASP A 16 -3.217 -2.616 -4.044 1.00 0.00 N ATOM 237 CA ASP A 16 -3.085 -2.684 -5.483 1.00 0.00 C ATOM 238 C ASP A 16 -1.778 -3.415 -5.701 1.00 0.00 C ATOM 239 O ASP A 16 -0.915 -3.393 -4.820 1.00 0.00 O ATOM 240 CB ASP A 16 -2.925 -1.264 -6.022 1.00 0.00 C ATOM 241 CG ASP A 16 -4.132 -0.652 -6.705 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.123 -1.373 -6.937 1.00 0.00 O ATOM 243 OD2 ASP A 16 -3.976 0.540 -7.054 1.00 0.00 O ATOM 0 H ASP A 16 -2.323 -2.463 -3.577 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.936 -3.163 -5.966 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.639 -0.616 -5.193 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.096 -1.261 -6.730 1.00 0.00 H new ATOM 248 N HIS A 17 -1.627 -4.026 -6.874 1.00 0.00 N ATOM 249 CA HIS A 17 -0.381 -4.616 -7.289 1.00 0.00 C ATOM 250 C HIS A 17 0.007 -4.055 -8.646 1.00 0.00 C ATOM 251 O HIS A 17 0.953 -3.273 -8.740 1.00 0.00 O ATOM 252 CB HIS A 17 -0.519 -6.150 -7.268 1.00 0.00 C ATOM 253 CG HIS A 17 0.695 -6.885 -6.761 1.00 0.00 C ATOM 254 ND1 HIS A 17 0.692 -8.137 -6.191 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.947 -6.360 -6.587 1.00 0.00 C ATOM 256 CE1 HIS A 17 1.908 -8.342 -5.660 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.706 -7.276 -5.857 1.00 0.00 N ATOM 0 H HIS A 17 -2.377 -4.120 -7.559 1.00 0.00 H new ATOM 0 HA HIS A 17 0.429 -4.365 -6.604 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.374 -6.416 -6.646 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.740 -6.495 -8.278 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -0.091 -8.790 -6.175 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.289 -5.402 -6.952 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.206 -9.242 -5.144 1.00 0.00 H new ATOM 265 N LYS A 18 -0.739 -4.409 -9.695 1.00 0.00 N ATOM 266 CA LYS A 18 -0.390 -3.924 -11.025 1.00 0.00 C ATOM 267 C LYS A 18 -0.746 -2.448 -11.131 1.00 0.00 C ATOM 268 O LYS A 18 0.091 -1.642 -11.521 1.00 0.00 O ATOM 269 CB LYS A 18 -1.026 -4.743 -12.151 1.00 0.00 C ATOM 270 CG LYS A 18 -0.299 -6.082 -12.354 1.00 0.00 C ATOM 271 CD LYS A 18 -0.836 -6.816 -13.591 1.00 0.00 C ATOM 272 CE LYS A 18 -0.187 -6.278 -14.879 1.00 0.00 C ATOM 273 NZ LYS A 18 -0.793 -6.855 -16.095 1.00 0.00 N ATOM 0 H LYS A 18 -1.562 -5.010 -9.651 1.00 0.00 H new ATOM 0 HA LYS A 18 0.685 -4.048 -11.154 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.075 -4.929 -11.919 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.001 -4.170 -13.078 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.771 -5.906 -12.467 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.428 -6.708 -11.471 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.638 -7.884 -13.499 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.918 -6.696 -13.648 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.285 -5.193 -14.907 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.880 -6.501 -14.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.324 -6.463 -16.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.677 -7.888 -16.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.806 -6.620 -16.123 1.00 0.00 H new ATOM 287 N ALA A 19 -1.974 -2.097 -10.744 1.00 0.00 N ATOM 288 CA ALA A 19 -2.453 -0.723 -10.779 1.00 0.00 C ATOM 289 C ALA A 19 -1.495 0.228 -10.050 1.00 0.00 C ATOM 290 O ALA A 19 -1.226 1.319 -10.548 1.00 0.00 O ATOM 291 CB ALA A 19 -3.871 -0.666 -10.215 1.00 0.00 C ATOM 0 H ALA A 19 -2.663 -2.764 -10.397 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.483 -0.381 -11.814 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.232 0.362 -10.240 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.527 -1.296 -10.816 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.868 -1.024 -9.185 1.00 0.00 H new ATOM 297 N HIS A 20 -0.923 -0.186 -8.909 1.00 0.00 N ATOM 298 CA HIS A 20 0.128 0.617 -8.295 1.00 0.00 C ATOM 299 C HIS A 20 1.395 0.537 -9.159 1.00 0.00 C ATOM 300 O HIS A 20 1.967 1.573 -9.498 1.00 0.00 O ATOM 301 CB HIS A 20 0.362 0.234 -6.823 1.00 0.00 C ATOM 302 CG HIS A 20 -0.423 1.071 -5.831 1.00 0.00 C ATOM 303 ND1 HIS A 20 -1.733 1.470 -5.960 1.00 0.00 N ATOM 304 CD2 HIS A 20 0.049 1.618 -4.661 1.00 0.00 C ATOM 305 CE1 HIS A 20 -2.046 2.193 -4.875 1.00 0.00 C ATOM 306 NE2 HIS A 20 -0.993 2.329 -4.047 1.00 0.00 N ATOM 0 H HIS A 20 -1.164 -1.043 -8.412 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.186 1.660 -8.262 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.098 -0.815 -6.686 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.425 0.327 -6.599 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.354 1.255 -6.740 1.00 0.00 H new ATOM 0 HD2 HIS A 20 1.054 1.517 -4.279 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.023 2.614 -4.688 1.00 0.00 H new ATOM 314 N ALA A 21 1.842 -0.669 -9.533 1.00 0.00 N ATOM 315 CA ALA A 21 3.032 -0.855 -10.360 1.00 0.00 C ATOM 316 C ALA A 21 3.098 0.075 -11.578 1.00 0.00 C ATOM 317 O ALA A 21 4.188 0.538 -11.897 1.00 0.00 O ATOM 318 CB ALA A 21 3.199 -2.310 -10.796 1.00 0.00 C ATOM 0 H ALA A 21 1.385 -1.542 -9.268 1.00 0.00 H new ATOM 0 HA ALA A 21 3.866 -0.580 -9.714 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.095 -2.406 -11.409 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.292 -2.945 -9.915 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.329 -2.618 -11.375 1.00 0.00 H new ATOM 324 N GLU A 22 1.979 0.364 -12.250 1.00 0.00 N ATOM 325 CA GLU A 22 1.982 1.291 -13.384 1.00 0.00 C ATOM 326 C GLU A 22 2.617 2.641 -13.028 1.00 0.00 C ATOM 327 O GLU A 22 3.309 3.239 -13.849 1.00 0.00 O ATOM 328 CB GLU A 22 0.568 1.501 -13.935 1.00 0.00 C ATOM 329 CG GLU A 22 -0.124 0.163 -14.208 1.00 0.00 C ATOM 330 CD GLU A 22 -1.238 0.262 -15.243 1.00 0.00 C ATOM 331 OE1 GLU A 22 -1.777 1.378 -15.402 1.00 0.00 O ATOM 332 OE2 GLU A 22 -1.524 -0.789 -15.856 1.00 0.00 O ATOM 0 H GLU A 22 1.064 -0.029 -12.029 1.00 0.00 H new ATOM 0 HA GLU A 22 2.594 0.830 -14.159 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.021 2.079 -13.223 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.616 2.083 -14.855 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.618 -0.559 -14.550 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.537 -0.222 -13.275 1.00 0.00 H new ATOM 339 N LYS A 23 2.375 3.125 -11.808 1.00 0.00 N ATOM 340 CA LYS A 23 3.015 4.321 -11.284 1.00 0.00 C ATOM 341 C LYS A 23 4.388 3.951 -10.708 1.00 0.00 C ATOM 342 O LYS A 23 5.390 4.592 -11.013 1.00 0.00 O ATOM 343 CB LYS A 23 2.100 4.952 -10.221 1.00 0.00 C ATOM 344 CG LYS A 23 0.839 5.601 -10.809 1.00 0.00 C ATOM 345 CD LYS A 23 1.118 7.015 -11.337 1.00 0.00 C ATOM 346 CE LYS A 23 -0.191 7.645 -11.837 1.00 0.00 C ATOM 347 NZ LYS A 23 -0.009 9.047 -12.261 1.00 0.00 N ATOM 0 H LYS A 23 1.723 2.690 -11.155 1.00 0.00 H new ATOM 0 HA LYS A 23 3.172 5.053 -12.076 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.805 4.185 -9.505 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.663 5.704 -9.668 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.455 4.980 -11.618 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.063 5.645 -10.045 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.551 7.630 -10.548 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.847 6.975 -12.147 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.577 7.062 -12.673 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.939 7.601 -11.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.918 9.431 -12.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.334 9.611 -11.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.685 9.088 -13.034 1.00 0.00 H new ATOM 361 N LEU A 24 4.417 2.948 -9.829 1.00 0.00 N ATOM 362 CA LEU A 24 5.548 2.624 -8.982 1.00 0.00 C ATOM 363 C LEU A 24 6.725 1.939 -9.680 1.00 0.00 C ATOM 364 O LEU A 24 7.869 2.339 -9.480 1.00 0.00 O ATOM 365 CB LEU A 24 5.035 1.728 -7.857 1.00 0.00 C ATOM 366 CG LEU A 24 4.426 2.568 -6.729 1.00 0.00 C ATOM 367 CD1 LEU A 24 3.021 3.096 -6.993 1.00 0.00 C ATOM 368 CD2 LEU A 24 4.339 1.718 -5.473 1.00 0.00 C ATOM 0 H LEU A 24 3.623 2.323 -9.688 1.00 0.00 H new ATOM 0 HA LEU A 24 5.953 3.572 -8.627 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.287 1.038 -8.248 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.853 1.123 -7.466 1.00 0.00 H new ATOM 0 HG LEU A 24 5.086 3.431 -6.636 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.683 3.676 -6.134 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.031 3.731 -7.879 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.342 2.259 -7.155 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.907 2.307 -4.664 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.710 0.849 -5.665 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.338 1.387 -5.187 1.00 0.00 H new ATOM 380 N GLY A 25 6.469 0.854 -10.410 1.00 0.00 N ATOM 381 CA GLY A 25 7.513 0.098 -11.086 1.00 0.00 C ATOM 382 C GLY A 25 8.239 -0.908 -10.187 1.00 0.00 C ATOM 383 O GLY A 25 9.460 -1.001 -10.244 1.00 0.00 O ATOM 0 H GLY A 25 5.531 0.478 -10.547 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.073 -0.436 -11.928 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.243 0.795 -11.497 1.00 0.00 H new ATOM 387 N CYS A 26 7.483 -1.674 -9.388 1.00 0.00 N ATOM 388 CA CYS A 26 7.941 -2.772 -8.525 1.00 0.00 C ATOM 389 C CYS A 26 8.891 -2.303 -7.415 1.00 0.00 C ATOM 390 O CYS A 26 8.519 -2.307 -6.238 1.00 0.00 O ATOM 391 CB CYS A 26 8.513 -3.966 -9.270 1.00 0.00 C ATOM 392 SG CYS A 26 7.659 -4.496 -10.788 1.00 0.00 S ATOM 0 H CYS A 26 6.475 -1.535 -9.323 1.00 0.00 H new ATOM 0 HA CYS A 26 7.026 -3.129 -8.051 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.547 -3.738 -9.528 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.535 -4.812 -8.583 1.00 0.00 H new ATOM 397 N ASP A 27 10.102 -1.874 -7.782 1.00 0.00 N ATOM 398 CA ASP A 27 11.213 -1.543 -6.892 1.00 0.00 C ATOM 399 C ASP A 27 10.967 -0.288 -6.039 1.00 0.00 C ATOM 400 O ASP A 27 11.861 0.173 -5.333 1.00 0.00 O ATOM 401 CB ASP A 27 12.500 -1.399 -7.718 1.00 0.00 C ATOM 402 CG ASP A 27 12.948 -2.726 -8.312 1.00 0.00 C ATOM 403 OD1 ASP A 27 12.346 -3.122 -9.332 1.00 0.00 O ATOM 404 OD2 ASP A 27 13.877 -3.327 -7.729 1.00 0.00 O ATOM 0 H ASP A 27 10.345 -1.742 -8.764 1.00 0.00 H new ATOM 0 HA ASP A 27 11.312 -2.364 -6.182 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.337 -0.679 -8.520 1.00 0.00 H new ATOM 0 HB3 ASP A 27 13.293 -0.998 -7.087 1.00 0.00 H new ATOM 409 N ALA A 28 9.761 0.286 -6.099 1.00 0.00 N ATOM 410 CA ALA A 28 9.322 1.335 -5.194 1.00 0.00 C ATOM 411 C ALA A 28 8.651 0.744 -3.948 1.00 0.00 C ATOM 412 O ALA A 28 8.552 1.430 -2.932 1.00 0.00 O ATOM 413 CB ALA A 28 8.371 2.267 -5.941 1.00 0.00 C ATOM 0 H ALA A 28 9.058 0.026 -6.790 1.00 0.00 H new ATOM 0 HA ALA A 28 10.188 1.902 -4.852 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.036 3.058 -5.270 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.888 2.708 -6.793 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.509 1.701 -6.294 1.00 0.00 H new ATOM 419 N CYS A 29 8.168 -0.504 -4.028 1.00 0.00 N ATOM 420 CA CYS A 29 7.657 -1.261 -2.887 1.00 0.00 C ATOM 421 C CYS A 29 8.662 -2.362 -2.545 1.00 0.00 C ATOM 422 O CYS A 29 9.084 -2.495 -1.398 1.00 0.00 O ATOM 423 CB CYS A 29 6.315 -1.878 -3.195 1.00 0.00 C ATOM 424 SG CYS A 29 4.973 -0.660 -3.270 1.00 0.00 S ATOM 0 H CYS A 29 8.123 -1.021 -4.906 1.00 0.00 H new ATOM 0 HA CYS A 29 7.527 -0.584 -2.043 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.374 -2.404 -4.148 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.080 -2.622 -2.434 1.00 0.00 H new ATOM 429 N HIS A 30 9.022 -3.169 -3.547 1.00 0.00 N ATOM 430 CA HIS A 30 10.054 -4.186 -3.450 1.00 0.00 C ATOM 431 C HIS A 30 11.420 -3.538 -3.692 1.00 0.00 C ATOM 432 O HIS A 30 11.522 -2.314 -3.729 1.00 0.00 O ATOM 433 CB HIS A 30 9.732 -5.259 -4.496 1.00 0.00 C ATOM 434 CG HIS A 30 8.416 -5.939 -4.237 1.00 0.00 C ATOM 435 ND1 HIS A 30 8.191 -6.935 -3.314 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.268 -5.769 -4.960 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.937 -7.375 -3.503 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.330 -6.694 -4.489 1.00 0.00 N ATOM 0 H HIS A 30 8.588 -3.126 -4.469 1.00 0.00 H new ATOM 0 HA HIS A 30 10.085 -4.647 -2.463 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.713 -4.803 -5.486 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.527 -6.004 -4.504 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.853 -7.275 -2.617 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.113 -5.051 -5.751 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.477 -8.171 -2.937 1.00 0.00 H new ATOM 446 N GLU A 31 12.461 -4.353 -3.884 1.00 0.00 N ATOM 447 CA GLU A 31 13.771 -3.918 -4.342 1.00 0.00 C ATOM 448 C GLU A 31 14.494 -5.160 -4.869 1.00 0.00 C ATOM 449 O GLU A 31 14.516 -6.183 -4.181 1.00 0.00 O ATOM 450 CB GLU A 31 14.533 -3.241 -3.190 1.00 0.00 C ATOM 451 CG GLU A 31 15.927 -2.727 -3.589 1.00 0.00 C ATOM 452 CD GLU A 31 17.014 -3.786 -3.440 1.00 0.00 C ATOM 453 OE1 GLU A 31 17.230 -4.212 -2.285 1.00 0.00 O ATOM 454 OE2 GLU A 31 17.612 -4.144 -4.477 1.00 0.00 O ATOM 0 H GLU A 31 12.408 -5.358 -3.719 1.00 0.00 H new ATOM 0 HA GLU A 31 13.697 -3.177 -5.138 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.941 -2.406 -2.816 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.638 -3.950 -2.369 1.00 0.00 H new ATOM 0 HG2 GLU A 31 15.900 -2.384 -4.623 1.00 0.00 H new ATOM 0 HG3 GLU A 31 16.181 -1.864 -2.973 1.00 0.00 H new ATOM 461 N GLY A 32 15.025 -5.107 -6.091 1.00 0.00 N ATOM 462 CA GLY A 32 15.989 -6.071 -6.603 1.00 0.00 C ATOM 463 C GLY A 32 15.331 -7.360 -7.086 1.00 0.00 C ATOM 464 O GLY A 32 15.521 -7.778 -8.228 1.00 0.00 O ATOM 0 H GLY A 32 14.790 -4.377 -6.763 1.00 0.00 H new ATOM 0 HA2 GLY A 32 16.545 -5.621 -7.426 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.711 -6.307 -5.821 1.00 0.00 H new ATOM 468 N THR A 33 14.589 -8.041 -6.212 1.00 0.00 N ATOM 469 CA THR A 33 13.858 -9.261 -6.519 1.00 0.00 C ATOM 470 C THR A 33 12.687 -9.350 -5.535 1.00 0.00 C ATOM 471 O THR A 33 12.925 -9.424 -4.331 1.00 0.00 O ATOM 472 CB THR A 33 14.795 -10.476 -6.400 1.00 0.00 C ATOM 473 OG1 THR A 33 15.795 -10.426 -7.400 1.00 0.00 O ATOM 474 CG2 THR A 33 14.052 -11.806 -6.570 1.00 0.00 C ATOM 0 H THR A 33 14.480 -7.746 -5.242 1.00 0.00 H new ATOM 0 HA THR A 33 13.477 -9.251 -7.540 1.00 0.00 H new ATOM 0 HB THR A 33 15.227 -10.428 -5.400 1.00 0.00 H new ATOM 0 HG1 THR A 33 15.723 -9.582 -7.893 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.758 -12.631 -6.477 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.286 -11.896 -5.800 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.583 -11.838 -7.554 1.00 0.00 H new ATOM 482 N PRO A 34 11.428 -9.324 -6.000 1.00 0.00 N ATOM 483 CA PRO A 34 10.282 -9.420 -5.116 1.00 0.00 C ATOM 484 C PRO A 34 10.136 -10.857 -4.604 1.00 0.00 C ATOM 485 O PRO A 34 10.574 -11.802 -5.258 1.00 0.00 O ATOM 486 CB PRO A 34 9.088 -8.995 -5.968 1.00 0.00 C ATOM 487 CG PRO A 34 9.487 -9.431 -7.376 1.00 0.00 C ATOM 488 CD PRO A 34 11.003 -9.239 -7.389 1.00 0.00 C ATOM 0 HA PRO A 34 10.374 -8.790 -4.231 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.168 -9.481 -5.642 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.917 -7.920 -5.913 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.211 -10.468 -7.569 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.998 -8.824 -8.138 1.00 0.00 H new ATOM 0 HD2 PRO A 34 11.488 -10.005 -7.994 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.271 -8.275 -7.821 1.00 0.00 H new ATOM 496 N ALA A 35 9.511 -11.014 -3.435 1.00 0.00 N ATOM 497 CA ALA A 35 9.303 -12.315 -2.801 1.00 0.00 C ATOM 498 C ALA A 35 7.983 -12.333 -2.037 1.00 0.00 C ATOM 499 O ALA A 35 7.157 -13.216 -2.229 1.00 0.00 O ATOM 500 CB ALA A 35 10.490 -12.648 -1.894 1.00 0.00 C ATOM 0 H ALA A 35 9.132 -10.234 -2.898 1.00 0.00 H new ATOM 0 HA ALA A 35 9.242 -13.085 -3.570 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.328 -13.619 -1.425 1.00 0.00 H new ATOM 0 HB2 ALA A 35 11.404 -12.679 -2.487 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.584 -11.883 -1.123 1.00 0.00 H new ATOM 506 N LYS A 36 7.817 -11.321 -1.187 1.00 0.00 N ATOM 507 CA LYS A 36 6.635 -10.808 -0.517 1.00 0.00 C ATOM 508 C LYS A 36 7.052 -9.486 0.140 1.00 0.00 C ATOM 509 O LYS A 36 8.188 -9.058 -0.069 1.00 0.00 O ATOM 510 CB LYS A 36 6.045 -11.850 0.438 1.00 0.00 C ATOM 511 CG LYS A 36 6.888 -12.166 1.678 1.00 0.00 C ATOM 512 CD LYS A 36 6.245 -11.664 2.983 1.00 0.00 C ATOM 513 CE LYS A 36 5.144 -12.564 3.574 1.00 0.00 C ATOM 514 NZ LYS A 36 3.924 -12.664 2.741 1.00 0.00 N ATOM 0 H LYS A 36 8.630 -10.767 -0.919 1.00 0.00 H new ATOM 0 HA LYS A 36 5.816 -10.607 -1.207 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.065 -11.502 0.766 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.886 -12.775 -0.116 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.038 -13.244 1.744 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.873 -11.713 1.567 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.030 -11.543 3.730 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.822 -10.676 2.802 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.550 -13.564 3.723 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.868 -12.182 4.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.197 -13.202 3.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.566 -11.710 2.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.151 -13.150 1.850 1.00 0.00 H new ATOM 528 N ILE A 37 6.175 -8.851 0.923 1.00 0.00 N ATOM 529 CA ILE A 37 6.509 -7.706 1.770 1.00 0.00 C ATOM 530 C ILE A 37 5.802 -7.940 3.103 1.00 0.00 C ATOM 531 O ILE A 37 4.687 -8.462 3.113 1.00 0.00 O ATOM 532 CB ILE A 37 6.060 -6.376 1.130 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.628 -6.239 -0.292 1.00 0.00 C ATOM 534 CG2 ILE A 37 6.487 -5.185 2.004 1.00 0.00 C ATOM 535 CD1 ILE A 37 6.371 -4.870 -0.924 1.00 0.00 C ATOM 0 H ILE A 37 5.195 -9.125 0.986 1.00 0.00 H new ATOM 0 HA ILE A 37 7.588 -7.625 1.903 1.00 0.00 H new ATOM 0 HB ILE A 37 4.972 -6.378 1.062 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.702 -6.421 -0.264 1.00 0.00 H new ATOM 0 HG13 ILE A 37 6.190 -7.010 -0.925 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.162 -4.256 1.537 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.030 -5.275 2.990 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.572 -5.179 2.106 1.00 0.00 H new ATOM 0 HD11 ILE A 37 6.799 -4.846 -1.926 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.297 -4.693 -0.984 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.833 -4.095 -0.313 1.00 0.00 H new ATOM 547 N ALA A 38 6.447 -7.600 4.223 1.00 0.00 N ATOM 548 CA ALA A 38 5.893 -7.797 5.556 1.00 0.00 C ATOM 549 C ALA A 38 4.811 -6.756 5.857 1.00 0.00 C ATOM 550 O ALA A 38 4.974 -5.903 6.727 1.00 0.00 O ATOM 551 CB ALA A 38 7.023 -7.771 6.589 1.00 0.00 C ATOM 0 H ALA A 38 7.375 -7.177 4.225 1.00 0.00 H new ATOM 0 HA ALA A 38 5.410 -8.773 5.607 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.608 -7.918 7.586 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.734 -8.568 6.371 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.532 -6.808 6.547 1.00 0.00 H new ATOM 557 N ILE A 39 3.697 -6.838 5.134 1.00 0.00 N ATOM 558 CA ILE A 39 2.487 -6.102 5.455 1.00 0.00 C ATOM 559 C ILE A 39 1.649 -6.966 6.400 1.00 0.00 C ATOM 560 O ILE A 39 1.546 -8.174 6.200 1.00 0.00 O ATOM 561 CB ILE A 39 1.741 -5.741 4.162 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.565 -4.816 3.249 1.00 0.00 C ATOM 563 CG2 ILE A 39 0.391 -5.092 4.483 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.905 -3.446 3.849 1.00 0.00 C ATOM 0 H ILE A 39 3.613 -7.423 4.303 1.00 0.00 H new ATOM 0 HA ILE A 39 2.712 -5.161 5.956 1.00 0.00 H new ATOM 0 HB ILE A 39 1.576 -6.673 3.621 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.494 -5.322 2.988 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.014 -4.663 2.321 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.123 -4.843 3.555 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.219 -5.787 5.060 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.553 -4.183 5.063 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.487 -2.868 3.131 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.984 -2.912 4.083 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.487 -3.582 4.761 1.00 0.00 H new ATOM 576 N ASP A 40 1.102 -6.325 7.436 1.00 0.00 N ATOM 577 CA ASP A 40 0.296 -6.908 8.502 1.00 0.00 C ATOM 578 C ASP A 40 -0.118 -5.754 9.409 1.00 0.00 C ATOM 579 O ASP A 40 -1.250 -5.279 9.402 1.00 0.00 O ATOM 580 CB ASP A 40 1.122 -7.935 9.297 1.00 0.00 C ATOM 581 CG ASP A 40 0.462 -8.294 10.624 1.00 0.00 C ATOM 582 OD1 ASP A 40 -0.541 -9.033 10.584 1.00 0.00 O ATOM 583 OD2 ASP A 40 0.972 -7.802 11.655 1.00 0.00 O ATOM 0 H ASP A 40 1.221 -5.319 7.557 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.573 -7.428 8.098 1.00 0.00 H new ATOM 0 HB2 ASP A 40 1.250 -8.838 8.700 1.00 0.00 H new ATOM 0 HB3 ASP A 40 2.118 -7.533 9.484 1.00 0.00 H new ATOM 588 N LYS A 41 0.869 -5.256 10.148 1.00 0.00 N ATOM 589 CA LYS A 41 0.760 -4.258 11.182 1.00 0.00 C ATOM 590 C LYS A 41 2.211 -3.912 11.522 1.00 0.00 C ATOM 591 O LYS A 41 3.132 -4.615 11.111 1.00 0.00 O ATOM 592 CB LYS A 41 -0.011 -4.845 12.378 1.00 0.00 C ATOM 593 CG LYS A 41 -0.580 -3.800 13.351 1.00 0.00 C ATOM 594 CD LYS A 41 0.078 -3.926 14.731 1.00 0.00 C ATOM 595 CE LYS A 41 -0.583 -2.965 15.731 1.00 0.00 C ATOM 596 NZ LYS A 41 -0.076 -3.159 17.106 1.00 0.00 N ATOM 0 H LYS A 41 1.832 -5.569 10.023 1.00 0.00 H new ATOM 0 HA LYS A 41 0.209 -3.365 10.885 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.832 -5.454 12.000 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.653 -5.511 12.929 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.414 -2.798 12.954 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.658 -3.932 13.444 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -0.010 -4.951 15.090 1.00 0.00 H new ATOM 0 HD3 LYS A 41 1.143 -3.705 14.655 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.401 -1.936 15.420 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.663 -3.115 15.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -0.548 -2.491 17.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -0.272 -4.133 17.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 0.950 -2.990 17.125 1.00 0.00 H new ATOM 610 N LYS A 42 2.423 -2.786 12.203 1.00 0.00 N ATOM 611 CA LYS A 42 3.753 -2.263 12.524 1.00 0.00 C ATOM 612 C LYS A 42 4.622 -2.143 11.255 1.00 0.00 C ATOM 613 O LYS A 42 5.841 -2.287 11.304 1.00 0.00 O ATOM 614 CB LYS A 42 4.392 -3.144 13.620 1.00 0.00 C ATOM 615 CG LYS A 42 5.614 -2.549 14.345 1.00 0.00 C ATOM 616 CD LYS A 42 5.232 -1.460 15.360 1.00 0.00 C ATOM 617 CE LYS A 42 6.462 -0.734 15.928 1.00 0.00 C ATOM 618 NZ LYS A 42 7.410 -1.643 16.607 1.00 0.00 N ATOM 0 H LYS A 42 1.664 -2.201 12.553 1.00 0.00 H new ATOM 0 HA LYS A 42 3.671 -1.251 12.920 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.629 -3.371 14.365 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.689 -4.091 13.169 1.00 0.00 H new ATOM 0 HG2 LYS A 42 6.150 -3.347 14.859 1.00 0.00 H new ATOM 0 HG3 LYS A 42 6.299 -2.129 13.608 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.574 -0.735 14.881 1.00 0.00 H new ATOM 0 HD3 LYS A 42 4.669 -1.910 16.178 1.00 0.00 H new ATOM 0 HE2 LYS A 42 6.979 -0.219 15.118 1.00 0.00 H new ATOM 0 HE3 LYS A 42 6.132 0.030 16.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 8.200 -1.091 16.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 6.921 -2.142 17.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 7.776 -2.336 15.924 1.00 0.00 H new ATOM 632 N SER A 43 3.996 -1.868 10.108 1.00 0.00 N ATOM 633 CA SER A 43 4.661 -1.713 8.821 1.00 0.00 C ATOM 634 C SER A 43 3.765 -0.874 7.913 1.00 0.00 C ATOM 635 O SER A 43 4.080 0.290 7.667 1.00 0.00 O ATOM 636 CB SER A 43 5.048 -3.078 8.233 1.00 0.00 C ATOM 637 OG SER A 43 6.221 -3.534 8.879 1.00 0.00 O ATOM 0 H SER A 43 2.985 -1.745 10.052 1.00 0.00 H new ATOM 0 HA SER A 43 5.606 -1.181 8.933 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.237 -3.793 8.373 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.217 -2.993 7.159 1.00 0.00 H new ATOM 0 HG SER A 43 6.329 -3.063 9.731 1.00 0.00 H new ATOM 643 N ALA A 44 2.618 -1.417 7.474 1.00 0.00 N ATOM 644 CA ALA A 44 1.575 -0.687 6.730 1.00 0.00 C ATOM 645 C ALA A 44 1.388 0.726 7.291 1.00 0.00 C ATOM 646 O ALA A 44 1.387 1.747 6.608 1.00 0.00 O ATOM 647 CB ALA A 44 0.261 -1.463 6.858 1.00 0.00 C ATOM 0 H ALA A 44 2.383 -2.397 7.629 1.00 0.00 H new ATOM 0 HA ALA A 44 1.874 -0.600 5.685 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.525 -0.939 6.314 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.387 -2.462 6.442 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.015 -1.540 7.910 1.00 0.00 H new ATOM 653 N HIS A 45 1.280 0.730 8.607 1.00 0.00 N ATOM 654 CA HIS A 45 0.921 1.859 9.445 1.00 0.00 C ATOM 655 C HIS A 45 2.142 2.637 9.933 1.00 0.00 C ATOM 656 O HIS A 45 1.998 3.635 10.639 1.00 0.00 O ATOM 657 CB HIS A 45 0.117 1.323 10.627 1.00 0.00 C ATOM 658 CG HIS A 45 -1.368 1.300 10.390 1.00 0.00 C ATOM 659 ND1 HIS A 45 -2.285 1.677 11.335 1.00 0.00 N ATOM 660 CD2 HIS A 45 -2.049 1.003 9.230 1.00 0.00 C ATOM 661 CE1 HIS A 45 -3.491 1.600 10.768 1.00 0.00 C ATOM 662 NE2 HIS A 45 -3.412 1.200 9.487 1.00 0.00 N ATOM 0 H HIS A 45 1.453 -0.113 9.155 1.00 0.00 H new ATOM 0 HA HIS A 45 0.330 2.563 8.859 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.455 0.312 10.856 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.326 1.935 11.504 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -2.084 1.963 12.293 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.613 0.679 8.296 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -4.416 1.831 11.276 1.00 0.00 H new ATOM 670 N LYS A 46 3.343 2.203 9.560 1.00 0.00 N ATOM 671 CA LYS A 46 4.580 2.823 10.004 1.00 0.00 C ATOM 672 C LYS A 46 4.947 3.788 8.888 1.00 0.00 C ATOM 673 O LYS A 46 4.693 4.990 8.998 1.00 0.00 O ATOM 674 CB LYS A 46 5.618 1.724 10.288 1.00 0.00 C ATOM 675 CG LYS A 46 7.036 2.228 10.587 1.00 0.00 C ATOM 676 CD LYS A 46 7.970 1.010 10.698 1.00 0.00 C ATOM 677 CE LYS A 46 9.458 1.347 10.518 1.00 0.00 C ATOM 678 NZ LYS A 46 9.773 1.833 9.156 1.00 0.00 N ATOM 0 H LYS A 46 3.482 1.407 8.938 1.00 0.00 H new ATOM 0 HA LYS A 46 4.509 3.377 10.940 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.274 1.131 11.136 1.00 0.00 H new ATOM 0 HB3 LYS A 46 5.661 1.056 9.428 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.376 2.896 9.796 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.047 2.801 11.514 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.829 0.544 11.673 1.00 0.00 H new ATOM 0 HD3 LYS A 46 7.681 0.274 9.948 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.745 2.106 11.246 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.055 0.460 10.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 10.731 1.528 8.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 9.086 1.441 8.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.723 2.872 9.138 1.00 0.00 H new ATOM 692 N ASP A 47 5.462 3.226 7.797 1.00 0.00 N ATOM 693 CA ASP A 47 5.806 3.911 6.566 1.00 0.00 C ATOM 694 C ASP A 47 5.667 2.988 5.348 1.00 0.00 C ATOM 695 O ASP A 47 6.016 3.396 4.244 1.00 0.00 O ATOM 696 CB ASP A 47 7.225 4.493 6.688 1.00 0.00 C ATOM 697 CG ASP A 47 8.226 3.537 7.328 1.00 0.00 C ATOM 698 OD1 ASP A 47 8.030 2.299 7.287 1.00 0.00 O ATOM 699 OD2 ASP A 47 9.148 4.034 8.009 1.00 0.00 O ATOM 0 H ASP A 47 5.659 2.226 7.752 1.00 0.00 H new ATOM 0 HA ASP A 47 5.105 4.731 6.408 1.00 0.00 H new ATOM 0 HB2 ASP A 47 7.582 4.768 5.696 1.00 0.00 H new ATOM 0 HB3 ASP A 47 7.183 5.409 7.277 1.00 0.00 H new ATOM 704 N ALA A 48 5.119 1.776 5.507 1.00 0.00 N ATOM 705 CA ALA A 48 4.986 0.839 4.404 1.00 0.00 C ATOM 706 C ALA A 48 3.797 1.206 3.520 1.00 0.00 C ATOM 707 O ALA A 48 3.914 1.149 2.298 1.00 0.00 O ATOM 708 CB ALA A 48 4.844 -0.584 4.938 1.00 0.00 C ATOM 0 H ALA A 48 4.762 1.428 6.397 1.00 0.00 H new ATOM 0 HA ALA A 48 5.887 0.893 3.793 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.745 -1.278 4.103 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.727 -0.843 5.522 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.959 -0.649 5.570 1.00 0.00 H new ATOM 714 N CYS A 49 2.655 1.566 4.129 1.00 0.00 N ATOM 715 CA CYS A 49 1.500 2.054 3.390 1.00 0.00 C ATOM 716 C CYS A 49 1.374 3.574 3.567 1.00 0.00 C ATOM 717 O CYS A 49 1.622 4.317 2.618 1.00 0.00 O ATOM 718 CB CYS A 49 0.217 1.301 3.676 1.00 0.00 C ATOM 719 SG CYS A 49 0.162 -0.462 3.241 1.00 0.00 S ATOM 0 H CYS A 49 2.516 1.524 5.139 1.00 0.00 H new ATOM 0 HA CYS A 49 1.676 1.849 2.334 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.005 1.391 4.741 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.593 1.803 3.146 1.00 0.00 H new ATOM 724 N LYS A 50 0.986 4.080 4.750 1.00 0.00 N ATOM 725 CA LYS A 50 0.716 5.510 4.953 1.00 0.00 C ATOM 726 C LYS A 50 1.951 6.440 4.972 1.00 0.00 C ATOM 727 O LYS A 50 2.088 7.274 5.866 1.00 0.00 O ATOM 728 CB LYS A 50 -0.228 5.711 6.157 1.00 0.00 C ATOM 729 CG LYS A 50 0.081 4.908 7.435 1.00 0.00 C ATOM 730 CD LYS A 50 0.381 5.777 8.668 1.00 0.00 C ATOM 731 CE LYS A 50 1.820 6.319 8.624 1.00 0.00 C ATOM 732 NZ LYS A 50 2.535 6.167 9.906 1.00 0.00 N ATOM 0 H LYS A 50 0.852 3.512 5.586 1.00 0.00 H new ATOM 0 HA LYS A 50 0.204 5.843 4.050 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.226 6.770 6.415 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -1.240 5.462 5.838 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.767 4.261 7.658 1.00 0.00 H new ATOM 0 HG3 LYS A 50 0.936 4.259 7.245 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -0.323 6.608 8.712 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.237 5.190 9.575 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.374 5.799 7.842 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.796 7.374 8.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 3.528 5.919 9.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.494 7.062 10.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.088 5.413 10.466 1.00 0.00 H new ATOM 746 N THR A 51 2.795 6.382 3.938 1.00 0.00 N ATOM 747 CA THR A 51 3.853 7.352 3.666 1.00 0.00 C ATOM 748 C THR A 51 3.877 7.704 2.177 1.00 0.00 C ATOM 749 O THR A 51 3.644 8.865 1.829 1.00 0.00 O ATOM 750 CB THR A 51 5.204 6.867 4.217 1.00 0.00 C ATOM 751 OG1 THR A 51 5.211 7.102 5.611 1.00 0.00 O ATOM 752 CG2 THR A 51 6.411 7.605 3.628 1.00 0.00 C ATOM 0 H THR A 51 2.757 5.633 3.246 1.00 0.00 H new ATOM 0 HA THR A 51 3.642 8.280 4.197 1.00 0.00 H new ATOM 0 HB THR A 51 5.298 5.814 3.951 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.299 7.291 5.915 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.328 7.209 4.064 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.432 7.463 2.547 1.00 0.00 H new ATOM 0 HG23 THR A 51 6.332 8.669 3.853 1.00 0.00 H new ATOM 760 N CYS A 52 4.148 6.726 1.304 1.00 0.00 N ATOM 761 CA CYS A 52 4.232 6.943 -0.139 1.00 0.00 C ATOM 762 C CYS A 52 2.832 7.203 -0.710 1.00 0.00 C ATOM 763 O CYS A 52 2.201 6.343 -1.308 1.00 0.00 O ATOM 764 CB CYS A 52 4.903 5.772 -0.805 1.00 0.00 C ATOM 765 SG CYS A 52 4.910 6.068 -2.606 1.00 0.00 S ATOM 0 H CYS A 52 4.315 5.759 1.583 1.00 0.00 H new ATOM 0 HA CYS A 52 4.842 7.824 -0.340 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.922 5.656 -0.435 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.373 4.848 -0.574 1.00 0.00 H new ATOM 770 N HIS A 53 2.329 8.408 -0.468 1.00 0.00 N ATOM 771 CA HIS A 53 1.001 8.873 -0.847 1.00 0.00 C ATOM 772 C HIS A 53 1.008 10.402 -0.884 1.00 0.00 C ATOM 773 O HIS A 53 0.417 11.015 -1.774 1.00 0.00 O ATOM 774 CB HIS A 53 -0.054 8.339 0.138 1.00 0.00 C ATOM 775 CG HIS A 53 -0.331 6.860 -0.010 1.00 0.00 C ATOM 776 ND1 HIS A 53 0.117 5.851 0.813 1.00 0.00 N ATOM 777 CD2 HIS A 53 -0.823 6.266 -1.142 1.00 0.00 C ATOM 778 CE1 HIS A 53 -0.091 4.690 0.172 1.00 0.00 C ATOM 779 NE2 HIS A 53 -0.673 4.877 -1.021 1.00 0.00 N ATOM 0 H HIS A 53 2.865 9.124 0.023 1.00 0.00 H new ATOM 0 HA HIS A 53 0.741 8.496 -1.836 1.00 0.00 H new ATOM 0 HB2 HIS A 53 0.280 8.537 1.157 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -0.984 8.890 -0.005 1.00 0.00 H new ATOM 0 HD1 HIS A 53 0.530 5.965 1.738 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -1.255 6.782 -1.987 1.00 0.00 H new ATOM 0 HE1 HIS A 53 0.178 3.722 0.569 1.00 0.00 H new ATOM 787 N LYS A 54 1.719 11.019 0.067 1.00 0.00 N ATOM 788 CA LYS A 54 1.962 12.455 0.129 1.00 0.00 C ATOM 789 C LYS A 54 2.873 12.892 -1.030 1.00 0.00 C ATOM 790 O LYS A 54 4.027 13.253 -0.816 1.00 0.00 O ATOM 791 CB LYS A 54 2.599 12.777 1.489 1.00 0.00 C ATOM 792 CG LYS A 54 1.653 12.465 2.660 1.00 0.00 C ATOM 793 CD LYS A 54 2.401 12.401 4.001 1.00 0.00 C ATOM 794 CE LYS A 54 3.147 11.062 4.147 1.00 0.00 C ATOM 795 NZ LYS A 54 3.834 10.923 5.448 1.00 0.00 N ATOM 0 H LYS A 54 2.153 10.511 0.838 1.00 0.00 H new ATOM 0 HA LYS A 54 1.025 13.003 0.030 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.518 12.202 1.603 1.00 0.00 H new ATOM 0 HB3 LYS A 54 2.876 13.831 1.518 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.877 13.229 2.713 1.00 0.00 H new ATOM 0 HG3 LYS A 54 1.152 11.514 2.478 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.110 13.226 4.067 1.00 0.00 H new ATOM 0 HD3 LYS A 54 1.695 12.521 4.823 1.00 0.00 H new ATOM 0 HE2 LYS A 54 2.438 10.243 4.027 1.00 0.00 H new ATOM 0 HE3 LYS A 54 3.879 10.971 3.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 4.318 10.003 5.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.532 11.687 5.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 3.136 10.981 6.217 1.00 0.00 H new ATOM 809 N SER A 55 2.355 12.842 -2.258 1.00 0.00 N ATOM 810 CA SER A 55 3.069 13.237 -3.468 1.00 0.00 C ATOM 811 C SER A 55 2.132 13.746 -4.565 1.00 0.00 C ATOM 812 O SER A 55 2.607 14.425 -5.473 1.00 0.00 O ATOM 813 CB SER A 55 3.910 12.069 -3.997 1.00 0.00 C ATOM 814 OG SER A 55 4.721 12.500 -5.075 1.00 0.00 O ATOM 0 H SER A 55 1.405 12.518 -2.441 1.00 0.00 H new ATOM 0 HA SER A 55 3.723 14.064 -3.193 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.536 11.671 -3.198 1.00 0.00 H new ATOM 0 HB3 SER A 55 3.257 11.260 -4.324 1.00 0.00 H new ATOM 0 HG SER A 55 4.326 13.299 -5.482 1.00 0.00 H new ATOM 820 N ASN A 56 0.843 13.387 -4.540 1.00 0.00 N ATOM 821 CA ASN A 56 -0.125 13.868 -5.512 1.00 0.00 C ATOM 822 C ASN A 56 -1.467 14.122 -4.826 1.00 0.00 C ATOM 823 O ASN A 56 -1.802 15.264 -4.529 1.00 0.00 O ATOM 824 CB ASN A 56 -0.231 12.866 -6.666 1.00 0.00 C ATOM 825 CG ASN A 56 -1.036 13.479 -7.796 1.00 0.00 C ATOM 826 OD1 ASN A 56 -2.259 13.403 -7.819 1.00 0.00 O ATOM 827 ND2 ASN A 56 -0.335 14.112 -8.726 1.00 0.00 N ATOM 0 H ASN A 56 0.450 12.755 -3.843 1.00 0.00 H new ATOM 0 HA ASN A 56 0.201 14.818 -5.935 1.00 0.00 H new ATOM 0 HB2 ASN A 56 0.764 12.595 -7.019 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -0.708 11.948 -6.322 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -0.813 14.564 -9.506 1.00 0.00 H new ATOM 0 HD22 ASN A 56 0.682 14.147 -8.662 1.00 0.00 H new ATOM 834 N ASN A 57 -2.212 13.052 -4.542 1.00 0.00 N ATOM 835 CA ASN A 57 -3.456 13.041 -3.788 1.00 0.00 C ATOM 836 C ASN A 57 -3.775 11.562 -3.539 1.00 0.00 C ATOM 837 O ASN A 57 -2.914 10.717 -3.790 1.00 0.00 O ATOM 838 CB ASN A 57 -4.588 13.794 -4.518 1.00 0.00 C ATOM 839 CG ASN A 57 -5.329 12.948 -5.552 1.00 0.00 C ATOM 840 OD1 ASN A 57 -6.441 12.502 -5.292 1.00 0.00 O ATOM 841 ND2 ASN A 57 -4.738 12.711 -6.717 1.00 0.00 N ATOM 0 H ASN A 57 -1.943 12.118 -4.853 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.357 13.576 -2.843 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -5.304 14.157 -3.780 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -4.168 14.670 -5.013 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -5.210 12.145 -7.422 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -3.812 13.095 -6.907 1.00 0.00 H new ATOM 848 N GLY A 58 -4.984 11.242 -3.078 1.00 0.00 N ATOM 849 CA GLY A 58 -5.456 9.872 -2.961 1.00 0.00 C ATOM 850 C GLY A 58 -5.868 9.577 -1.520 1.00 0.00 C ATOM 851 O GLY A 58 -6.876 10.129 -1.082 1.00 0.00 O ATOM 0 H GLY A 58 -5.666 11.937 -2.774 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -6.303 9.713 -3.629 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -4.672 9.182 -3.271 1.00 0.00 H new ATOM 855 N PRO A 59 -5.143 8.729 -0.769 1.00 0.00 N ATOM 856 CA PRO A 59 -5.535 8.345 0.578 1.00 0.00 C ATOM 857 C PRO A 59 -4.997 9.388 1.561 1.00 0.00 C ATOM 858 O PRO A 59 -4.845 10.554 1.211 1.00 0.00 O ATOM 859 CB PRO A 59 -4.934 6.946 0.766 1.00 0.00 C ATOM 860 CG PRO A 59 -3.634 7.038 -0.027 1.00 0.00 C ATOM 861 CD PRO A 59 -3.923 8.036 -1.155 1.00 0.00 C ATOM 0 HA PRO A 59 -6.611 8.309 0.750 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -4.754 6.719 1.817 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -5.591 6.167 0.380 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -2.812 7.381 0.602 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -3.346 6.065 -0.426 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -3.097 8.737 -1.278 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -4.050 7.523 -2.108 1.00 0.00 H new ATOM 869 N THR A 60 -4.684 8.987 2.796 1.00 0.00 N ATOM 870 CA THR A 60 -4.024 9.828 3.792 1.00 0.00 C ATOM 871 C THR A 60 -4.997 10.811 4.464 1.00 0.00 C ATOM 872 O THR A 60 -4.632 11.463 5.437 1.00 0.00 O ATOM 873 CB THR A 60 -2.764 10.508 3.216 1.00 0.00 C ATOM 874 OG1 THR A 60 -2.112 9.657 2.292 1.00 0.00 O ATOM 875 CG2 THR A 60 -1.735 10.840 4.301 1.00 0.00 C ATOM 0 H THR A 60 -4.888 8.047 3.136 1.00 0.00 H new ATOM 0 HA THR A 60 -3.677 9.175 4.592 1.00 0.00 H new ATOM 0 HB THR A 60 -3.115 11.424 2.740 1.00 0.00 H new ATOM 0 HG1 THR A 60 -1.317 10.107 1.937 1.00 0.00 H new ATOM 0 HG21 THR A 60 -0.867 11.317 3.846 1.00 0.00 H new ATOM 0 HG22 THR A 60 -2.180 11.517 5.030 1.00 0.00 H new ATOM 0 HG23 THR A 60 -1.424 9.922 4.801 1.00 0.00 H new ATOM 883 N LYS A 61 -6.267 10.836 4.041 1.00 0.00 N ATOM 884 CA LYS A 61 -7.356 11.519 4.745 1.00 0.00 C ATOM 885 C LYS A 61 -8.007 10.580 5.781 1.00 0.00 C ATOM 886 O LYS A 61 -9.193 10.690 6.079 1.00 0.00 O ATOM 887 CB LYS A 61 -8.329 12.113 3.715 1.00 0.00 C ATOM 888 CG LYS A 61 -9.213 11.025 3.109 1.00 0.00 C ATOM 889 CD LYS A 61 -9.850 11.422 1.768 1.00 0.00 C ATOM 890 CE LYS A 61 -8.983 10.972 0.582 1.00 0.00 C ATOM 891 NZ LYS A 61 -9.196 9.549 0.211 1.00 0.00 N ATOM 0 H LYS A 61 -6.571 10.373 3.184 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.976 12.357 5.329 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -8.952 12.870 4.192 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.768 12.613 2.925 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.617 10.123 2.965 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -10.003 10.775 3.817 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -10.841 10.975 1.687 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -9.985 12.503 1.733 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -9.201 11.603 -0.280 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -7.932 11.123 0.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -8.414 9.227 -0.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -9.229 8.967 1.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -10.095 9.455 -0.304 1.00 0.00 H new ATOM 905 N CYS A 62 -7.224 9.611 6.268 1.00 0.00 N ATOM 906 CA CYS A 62 -7.619 8.363 6.915 1.00 0.00 C ATOM 907 C CYS A 62 -8.553 7.505 6.046 1.00 0.00 C ATOM 908 O CYS A 62 -8.197 6.384 5.680 1.00 0.00 O ATOM 909 CB CYS A 62 -8.078 8.562 8.345 1.00 0.00 C ATOM 910 SG CYS A 62 -8.291 6.990 9.263 1.00 0.00 S ATOM 0 H CYS A 62 -6.209 9.691 6.213 1.00 0.00 H new ATOM 0 HA CYS A 62 -6.716 7.759 7.006 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -7.353 9.185 8.869 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -9.023 9.105 8.344 1.00 0.00 H new ATOM 915 N GLY A 63 -9.701 8.055 5.644 1.00 0.00 N ATOM 916 CA GLY A 63 -10.605 7.476 4.656 1.00 0.00 C ATOM 917 C GLY A 63 -9.931 7.369 3.284 1.00 0.00 C ATOM 918 O GLY A 63 -10.059 8.258 2.437 1.00 0.00 O ATOM 0 H GLY A 63 -10.035 8.946 6.012 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.923 6.487 4.986 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -11.502 8.090 4.576 1.00 0.00 H new ATOM 922 N GLY A 64 -9.184 6.293 3.061 1.00 0.00 N ATOM 923 CA GLY A 64 -8.489 6.049 1.809 1.00 0.00 C ATOM 924 C GLY A 64 -8.367 4.551 1.565 1.00 0.00 C ATOM 925 O GLY A 64 -9.046 3.991 0.711 1.00 0.00 O ATOM 0 H GLY A 64 -9.045 5.559 3.755 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -9.029 6.517 0.986 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.498 6.503 1.839 1.00 0.00 H new ATOM 929 N CYS A 65 -7.488 3.904 2.329 1.00 0.00 N ATOM 930 CA CYS A 65 -7.189 2.486 2.166 1.00 0.00 C ATOM 931 C CYS A 65 -8.369 1.652 2.644 1.00 0.00 C ATOM 932 O CYS A 65 -8.741 0.669 2.004 1.00 0.00 O ATOM 933 CB CYS A 65 -5.928 2.149 2.914 1.00 0.00 C ATOM 934 SG CYS A 65 -4.585 3.106 2.184 1.00 0.00 S ATOM 0 H CYS A 65 -6.963 4.352 3.080 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.027 2.257 1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -6.036 2.387 3.972 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -5.717 1.082 2.847 1.00 0.00 H new ATOM 939 N HIS A 66 -8.929 2.078 3.779 1.00 0.00 N ATOM 940 CA HIS A 66 -10.141 1.564 4.387 1.00 0.00 C ATOM 941 C HIS A 66 -11.274 2.539 4.086 1.00 0.00 C ATOM 942 O HIS A 66 -11.063 3.753 4.148 1.00 0.00 O ATOM 943 CB HIS A 66 -9.944 1.504 5.904 1.00 0.00 C ATOM 944 CG HIS A 66 -8.645 0.881 6.341 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.291 -0.440 6.232 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.625 1.534 6.974 1.00 0.00 C ATOM 947 CE1 HIS A 66 -7.084 -0.577 6.810 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.634 0.596 7.287 1.00 0.00 N ATOM 0 H HIS A 66 -8.518 2.836 4.324 1.00 0.00 H new ATOM 0 HA HIS A 66 -10.371 0.572 3.998 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -10.000 2.516 6.305 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.768 0.941 6.343 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -8.840 -1.180 5.795 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -7.590 2.591 7.195 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.545 -1.510 6.882 1.00 0.00 H new ATOM 956 N ILE A 67 -12.471 2.023 3.803 1.00 0.00 N ATOM 957 CA ILE A 67 -13.666 2.829 3.608 1.00 0.00 C ATOM 958 C ILE A 67 -14.547 2.692 4.854 1.00 0.00 C ATOM 959 O ILE A 67 -15.495 1.909 4.858 1.00 0.00 O ATOM 960 CB ILE A 67 -14.372 2.417 2.299 1.00 0.00 C ATOM 961 CG1 ILE A 67 -13.419 2.461 1.086 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.605 3.295 2.033 1.00 0.00 C ATOM 963 CD1 ILE A 67 -12.785 3.833 0.816 1.00 0.00 C ATOM 0 H ILE A 67 -12.635 1.021 3.703 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.421 3.885 3.493 1.00 0.00 H new ATOM 0 HB ILE A 67 -14.697 1.385 2.431 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -12.623 1.732 1.240 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -13.969 2.149 0.198 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -16.082 2.981 1.104 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -16.311 3.190 2.857 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.298 4.338 1.949 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -12.132 3.767 -0.054 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -13.570 4.565 0.626 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -12.203 4.142 1.684 1.00 0.00 H new ATOM 975 N LYS A 68 -14.221 3.482 5.886 1.00 0.00 N ATOM 976 CA LYS A 68 -14.892 3.572 7.183 1.00 0.00 C ATOM 977 C LYS A 68 -14.267 2.597 8.192 1.00 0.00 C ATOM 978 O LYS A 68 -14.774 2.527 9.335 1.00 0.00 O ATOM 979 CB LYS A 68 -16.423 3.454 7.037 1.00 0.00 C ATOM 980 CG LYS A 68 -17.208 4.081 8.199 1.00 0.00 C ATOM 981 CD LYS A 68 -18.676 4.311 7.804 1.00 0.00 C ATOM 982 CE LYS A 68 -18.840 5.597 6.972 1.00 0.00 C ATOM 983 NZ LYS A 68 -20.198 5.729 6.403 1.00 0.00 N ATOM 984 OXT LYS A 68 -13.243 1.980 7.827 1.00 0.00 O ATOM 0 H LYS A 68 -13.426 4.118 5.829 1.00 0.00 H new ATOM 0 HA LYS A 68 -14.729 4.566 7.600 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -16.727 3.932 6.106 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -16.691 2.400 6.957 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -17.159 3.429 9.071 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -16.750 5.028 8.484 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -19.038 3.457 7.232 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -19.290 4.376 8.702 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -18.626 6.462 7.599 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -18.108 5.600 6.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -20.260 6.609 5.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -20.395 4.918 5.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -20.896 5.753 7.173 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.538 -7.013 -5.205 1.00 0.00 FE HETATM 1000 CHA HEC A 69 4.007 -9.648 -3.014 1.00 0.00 C HETATM 1001 CHB HEC A 69 5.964 -9.116 -7.511 1.00 0.00 C HETATM 1002 CHC HEC A 69 4.812 -4.341 -7.362 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.326 -4.829 -2.733 1.00 0.00 C HETATM 1004 NA HEC A 69 4.930 -9.010 -5.248 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.624 -9.887 -4.245 1.00 0.00 C HETATM 1006 C2A HEC A 69 5.037 -11.193 -4.682 1.00 0.00 C HETATM 1007 C3A HEC A 69 5.642 -11.054 -5.910 1.00 0.00 C HETATM 1008 C4A HEC A 69 5.525 -9.661 -6.294 1.00 0.00 C HETATM 1009 CMA HEC A 69 6.308 -12.172 -6.678 1.00 0.00 C HETATM 1010 CAA HEC A 69 4.760 -12.482 -3.949 1.00 0.00 C HETATM 1011 CBA HEC A 69 3.274 -12.869 -3.934 1.00 0.00 C HETATM 1012 CGA HEC A 69 2.625 -12.687 -5.301 1.00 0.00 C HETATM 1013 O1A HEC A 69 2.987 -13.468 -6.206 1.00 0.00 O HETATM 1014 O2A HEC A 69 1.793 -11.758 -5.416 1.00 0.00 O HETATM 1015 NB HEC A 69 5.258 -6.770 -7.109 1.00 0.00 N HETATM 1016 C1B HEC A 69 5.810 -7.764 -7.862 1.00 0.00 C HETATM 1017 C2B HEC A 69 6.230 -7.168 -9.116 1.00 0.00 C HETATM 1018 C3B HEC A 69 5.854 -5.838 -9.092 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.264 -5.590 -7.796 1.00 0.00 C HETATM 1020 CMB HEC A 69 6.971 -7.860 -10.239 1.00 0.00 C HETATM 1021 CAB HEC A 69 5.966 -4.827 -10.227 1.00 0.00 C HETATM 1022 CBB HEC A 69 5.081 -5.169 -11.426 1.00 0.00 C HETATM 1023 NC HEC A 69 4.169 -4.955 -5.061 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.363 -4.075 -6.076 1.00 0.00 C HETATM 1025 C2C HEC A 69 3.988 -2.765 -5.603 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.677 -2.889 -4.267 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.696 -4.299 -3.961 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.955 -1.491 -6.408 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.536 -1.772 -3.248 1.00 0.00 C HETATM 1030 CBC HEC A 69 2.217 -1.004 -3.342 1.00 0.00 C HETATM 1031 ND HEC A 69 3.798 -7.204 -3.222 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.373 -6.179 -2.439 1.00 0.00 C HETATM 1033 C2D HEC A 69 2.943 -6.728 -1.180 1.00 0.00 C HETATM 1034 C3D HEC A 69 3.140 -8.087 -1.242 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.669 -8.381 -2.555 1.00 0.00 C HETATM 1036 CMD HEC A 69 2.366 -5.937 -0.030 1.00 0.00 C HETATM 1037 CAD HEC A 69 2.902 -9.066 -0.119 1.00 0.00 C HETATM 1038 CBD HEC A 69 1.450 -9.529 -0.007 1.00 0.00 C HETATM 1039 CGD HEC A 69 1.250 -10.420 1.210 1.00 0.00 C HETATM 1040 O1D HEC A 69 0.087 -10.507 1.655 1.00 0.00 O HETATM 1041 O2D HEC A 69 2.264 -10.994 1.674 1.00 0.00 O HETATM 0 HMD3 HEC A 69 3.094 -5.197 0.304 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.458 -5.431 -0.356 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 2.130 -6.611 0.793 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 4.952 -1.280 -6.795 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 3.259 -1.604 -7.239 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.630 -0.667 -5.772 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 7.926 -8.232 -9.869 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.375 -8.694 -10.609 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 7.146 -7.152 -11.049 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 7.123 -12.586 -6.085 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 5.579 -12.954 -6.887 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 6.703 -11.784 -7.617 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 0.793 -8.662 0.062 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 1.168 -10.072 -0.909 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 2.130 -0.550 -4.329 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.385 -1.690 -3.183 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 2.195 -0.224 -2.581 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.367 -6.143 -11.823 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 4.038 -5.197 -11.112 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 5.207 -4.411 -12.199 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 3.173 -13.908 -3.620 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 2.748 -12.260 -3.199 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 3.542 -9.936 -0.266 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 3.201 -8.605 0.823 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 5.332 -13.285 -4.413 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 5.114 -12.391 -2.922 1.00 0.00 H new HETATM 0 HHD HEC A 69 2.980 -4.144 -1.959 1.00 0.00 H new HETATM 0 HHC HEC A 69 4.812 -3.522 -8.081 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.452 -9.780 -8.225 1.00 0.00 H new HETATM 0 HHA HEC A 69 3.778 -10.503 -2.378 1.00 0.00 H new HETATM 0 H2D HEC A 69 2.717 -11.487 0.958 1.00 0.00 H new HETATM 0 H2A HEC A 69 1.460 -11.729 -6.337 1.00 0.00 H new HETATM 1074 FE HEC A 70 -0.925 3.507 -2.435 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.263 5.516 -4.050 1.00 0.00 C HETATM 1076 CHB HEC A 70 -3.516 1.792 -0.810 1.00 0.00 C HETATM 1077 CHC HEC A 70 1.388 1.580 -0.644 1.00 0.00 C HETATM 1078 CHD HEC A 70 1.681 5.120 -4.027 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.020 3.670 -2.388 1.00 0.00 N HETATM 1080 C1A HEC A 70 -3.750 4.565 -3.139 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.152 4.326 -2.850 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.214 3.243 -2.001 1.00 0.00 C HETATM 1083 C4A HEC A 70 -3.858 2.848 -1.675 1.00 0.00 C HETATM 1084 CMA HEC A 70 -6.496 2.564 -1.582 1.00 0.00 C HETATM 1085 CAA HEC A 70 -6.364 5.098 -3.356 1.00 0.00 C HETATM 1086 CBA HEC A 70 -6.526 6.475 -2.693 1.00 0.00 C HETATM 1087 CGA HEC A 70 -7.958 6.887 -2.342 1.00 0.00 C HETATM 1088 O1A HEC A 70 -8.869 6.493 -3.096 1.00 0.00 O HETATM 1089 O2A HEC A 70 -8.119 7.611 -1.328 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.042 1.948 -0.989 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.200 1.430 -0.486 1.00 0.00 C HETATM 1092 C2B HEC A 70 -1.839 0.403 0.473 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.460 0.387 0.576 1.00 0.00 C HETATM 1094 C4B HEC A 70 0.036 1.335 -0.400 1.00 0.00 C HETATM 1095 CMB HEC A 70 -2.802 -0.498 1.212 1.00 0.00 C HETATM 1096 CAB HEC A 70 0.398 -0.550 1.432 1.00 0.00 C HETATM 1097 CBB HEC A 70 0.266 -2.014 0.997 1.00 0.00 C HETATM 1098 NC HEC A 70 1.163 3.344 -2.379 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.862 2.507 -1.567 1.00 0.00 C HETATM 1100 C2C HEC A 70 3.266 2.755 -1.768 1.00 0.00 C HETATM 1101 C3C HEC A 70 3.376 3.757 -2.718 1.00 0.00 C HETATM 1102 C4C HEC A 70 2.020 4.114 -3.106 1.00 0.00 C HETATM 1103 CMC HEC A 70 4.341 2.104 -0.922 1.00 0.00 C HETATM 1104 CAC HEC A 70 4.645 4.400 -3.281 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.963 3.615 -3.215 1.00 0.00 C HETATM 1106 ND HEC A 70 -0.812 5.026 -3.820 1.00 0.00 N HETATM 1107 C1D HEC A 70 0.361 5.512 -4.331 1.00 0.00 C HETATM 1108 C2D HEC A 70 0.007 6.562 -5.260 1.00 0.00 C HETATM 1109 C3D HEC A 70 -1.370 6.663 -5.275 1.00 0.00 C HETATM 1110 C4D HEC A 70 -1.892 5.694 -4.339 1.00 0.00 C HETATM 1111 CMD HEC A 70 0.975 7.382 -6.083 1.00 0.00 C HETATM 1112 CAD HEC A 70 -2.194 7.580 -6.150 1.00 0.00 C HETATM 1113 CBD HEC A 70 -2.734 6.877 -7.397 1.00 0.00 C HETATM 1114 CGD HEC A 70 -3.438 7.879 -8.299 1.00 0.00 C HETATM 1115 O1D HEC A 70 -2.807 8.282 -9.302 1.00 0.00 O HETATM 1116 O2D HEC A 70 -4.578 8.248 -7.944 1.00 0.00 O HETATM 0 HMD3 HEC A 70 1.653 7.919 -5.419 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 1.550 6.722 -6.733 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 0.421 8.097 -6.691 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 4.200 2.381 0.123 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 4.276 1.021 -1.022 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 5.322 2.441 -1.257 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.481 0.109 1.811 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.376 -1.084 0.494 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.244 -1.169 1.865 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.137 3.282 -1.070 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -7.010 2.182 -2.464 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.267 1.738 -0.909 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -1.916 6.401 -7.938 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -3.427 6.087 -7.107 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 6.204 3.395 -2.175 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.859 2.682 -3.768 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 6.763 4.210 -3.655 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -0.774 -2.329 1.089 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 0.585 -2.116 -0.040 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 0.892 -2.640 1.632 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -5.931 6.489 -1.780 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -6.105 7.228 -3.359 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -3.028 7.976 -5.571 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -1.584 8.431 -6.453 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -6.278 5.229 -4.435 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -7.263 4.508 -3.177 1.00 0.00 H new HETATM 0 HHD HEC A 70 2.494 5.632 -4.542 1.00 0.00 H new HETATM 0 HHC HEC A 70 2.120 1.008 -0.074 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.327 1.218 -0.362 1.00 0.00 H new HETATM 0 HHA HEC A 70 -3.984 6.153 -4.563 1.00 0.00 H new HETATM 0 H2D HEC A 70 -4.917 8.916 -8.576 1.00 0.00 H new HETATM 0 H2A HEC A 70 -7.754 7.156 -0.540 1.00 0.00 H new HETATM 1149 FE HEC A 71 -5.015 0.902 8.369 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.787 -2.441 9.227 1.00 0.00 C HETATM 1151 CHB HEC A 71 -7.051 1.535 11.085 1.00 0.00 C HETATM 1152 CHC HEC A 71 -4.996 4.228 7.536 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.315 0.237 5.331 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.782 -0.246 9.888 1.00 0.00 N HETATM 1155 C1A HEC A 71 -5.540 -1.583 10.049 1.00 0.00 C HETATM 1156 C2A HEC A 71 -6.242 -1.999 11.244 1.00 0.00 C HETATM 1157 C3A HEC A 71 -6.853 -0.888 11.780 1.00 0.00 C HETATM 1158 C4A HEC A 71 -6.586 0.225 10.895 1.00 0.00 C HETATM 1159 CMA HEC A 71 -7.633 -0.866 13.075 1.00 0.00 C HETATM 1160 CAA HEC A 71 -6.317 -3.402 11.800 1.00 0.00 C HETATM 1161 CBA HEC A 71 -7.219 -4.337 10.993 1.00 0.00 C HETATM 1162 CGA HEC A 71 -8.710 -4.130 11.225 1.00 0.00 C HETATM 1163 O1A HEC A 71 -9.210 -3.004 11.013 1.00 0.00 O HETATM 1164 O2A HEC A 71 -9.362 -5.138 11.569 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.873 2.572 9.162 1.00 0.00 N HETATM 1166 C1B HEC A 71 -6.699 2.606 10.252 1.00 0.00 C HETATM 1167 C2B HEC A 71 -7.131 3.980 10.422 1.00 0.00 C HETATM 1168 C3B HEC A 71 -6.543 4.714 9.414 1.00 0.00 C HETATM 1169 C4B HEC A 71 -5.722 3.814 8.651 1.00 0.00 C HETATM 1170 CMB HEC A 71 -8.069 4.494 11.486 1.00 0.00 C HETATM 1171 CAB HEC A 71 -6.680 6.173 9.033 1.00 0.00 C HETATM 1172 CBB HEC A 71 -5.451 6.989 9.469 1.00 0.00 C HETATM 1173 NC HEC A 71 -4.238 2.051 6.736 1.00 0.00 N HETATM 1174 C1C HEC A 71 -4.378 3.388 6.645 1.00 0.00 C HETATM 1175 C2C HEC A 71 -3.829 3.832 5.389 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.466 2.702 4.694 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.640 1.572 5.601 1.00 0.00 C HETATM 1178 CMC HEC A 71 -3.855 5.245 4.843 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.155 2.661 3.203 1.00 0.00 C HETATM 1180 CBC HEC A 71 -2.064 3.625 2.726 1.00 0.00 C HETATM 1181 ND HEC A 71 -4.126 -0.781 7.483 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.516 -0.809 6.252 1.00 0.00 C HETATM 1183 C2D HEC A 71 -3.131 -2.179 6.009 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.478 -2.922 7.117 1.00 0.00 C HETATM 1185 C4D HEC A 71 -4.163 -2.038 8.034 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.540 -2.714 4.730 1.00 0.00 C HETATM 1187 CAD HEC A 71 -3.265 -4.414 7.259 1.00 0.00 C HETATM 1188 CBD HEC A 71 -4.192 -5.226 6.355 1.00 0.00 C HETATM 1189 CGD HEC A 71 -3.724 -6.660 6.178 1.00 0.00 C HETATM 1190 O1D HEC A 71 -4.526 -7.562 6.497 1.00 0.00 O HETATM 1191 O2D HEC A 71 -2.584 -6.815 5.690 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.239 -2.549 3.910 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.604 -2.198 4.518 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.350 -3.782 4.836 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -4.888 5.574 4.733 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -3.334 5.911 5.531 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.361 5.269 3.872 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -9.032 3.992 11.396 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -7.647 4.294 12.471 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -8.207 5.568 11.361 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -8.473 -1.557 13.005 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -6.983 -1.167 13.896 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -8.006 0.142 13.258 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -5.197 -5.225 6.776 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -4.255 -4.745 5.379 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -2.362 4.650 2.948 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -1.129 3.399 3.239 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -1.924 3.513 1.651 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -5.337 6.925 10.551 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -4.559 6.590 8.986 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -5.585 8.031 9.179 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -7.007 -4.201 9.933 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -6.965 -5.368 11.239 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.229 -4.654 7.021 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -3.429 -4.704 8.297 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -5.312 -3.823 11.836 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -6.681 -3.357 12.826 1.00 0.00 H new HETATM 0 HHD HEC A 71 -2.885 -0.005 4.359 1.00 0.00 H new HETATM 0 HHC HEC A 71 -4.913 5.300 7.358 1.00 0.00 H new HETATM 0 HHB HEC A 71 -7.720 1.730 11.923 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.681 -3.482 9.534 1.00 0.00 H new HETATM 0 H2D HEC A 71 -2.301 -7.746 5.809 1.00 0.00 H new HETATM 0 H2A HEC A 71 -9.366 -5.207 12.547 1.00 0.00 H new