USER MOD reduce.3.24.130724 H: found=0, std=0, add=588, rem=0, adj=22 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= 0.834 K(o=3.8,f=1.8) USER MOD Set 1.2: A 57 ASN : amide:sc= 2.01 K(o=3.8,f=-2.6!) USER MOD Set 1.3: A 70 HEC O2D : rot 178:sc= 1 USER MOD Set 2.1: A 1 ALA N :NH3+ 175:sc= 1.23 (180deg=1.21) USER MOD Set 2.2: A 69 HEC O2A : rot 166:sc= -0.0316 USER MOD Set 3.1: A 36 LYS NZ :NH3+ -110:sc= 0.186! (180deg=-1.76!) USER MOD Set 3.2: A 69 HEC O2D : rot -130:sc= 0.73 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.348 K(o=0.35,f=-3.3!) USER MOD Single : A 9 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00901) USER MOD Single : A 10 LYS NZ :NH3+ 165:sc= -0.31 (180deg=-0.72) USER MOD Single : A 12 ASN : amide:sc= 0.889 K(o=0.89,f=-4.1!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -160:sc= 1.22 (180deg=1.06) USER MOD Single : A 23 LYS NZ :NH3+ 130:sc= 1.17 (180deg=-0.71) USER MOD Single : A 33 THR OG1 : rot -1:sc= 0.29 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 11:sc= 0.793 USER MOD Single : A 46 LYS NZ :NH3+ -178:sc= 1.12 (180deg=1.03) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0.0374 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -29:sc= 0.0763 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 159:sc= 0.912 (180deg=0.128) USER MOD Single : A 70 HEC O2A : rot 177:sc= 0 USER MOD Single : A 71 HEC O2A : rot -54:sc= 1.23 USER MOD Single : A 71 HEC O2D : rot 166:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.825 -10.830 -7.419 1.00 0.00 N ATOM 2 CA ALA A 1 -0.303 -11.142 -8.323 1.00 0.00 C ATOM 3 C ALA A 1 -0.592 -9.908 -9.189 1.00 0.00 C ATOM 4 O ALA A 1 0.368 -9.292 -9.651 1.00 0.00 O ATOM 5 CB ALA A 1 -1.524 -11.631 -7.533 1.00 0.00 C ATOM 0 H1 ALA A 1 0.978 -11.626 -6.767 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.686 -10.671 -7.980 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.605 -9.973 -6.873 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.041 -11.965 -8.988 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.338 -11.853 -8.223 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.262 -12.532 -6.979 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.840 -10.855 -6.835 1.00 0.00 H new ATOM 13 N ASP A 2 -1.861 -9.513 -9.356 1.00 0.00 N ATOM 14 CA ASP A 2 -2.287 -8.358 -10.156 1.00 0.00 C ATOM 15 C ASP A 2 -3.122 -7.388 -9.308 1.00 0.00 C ATOM 16 O ASP A 2 -2.927 -6.174 -9.346 1.00 0.00 O ATOM 17 CB ASP A 2 -3.103 -8.836 -11.364 1.00 0.00 C ATOM 18 CG ASP A 2 -2.237 -9.487 -12.434 1.00 0.00 C ATOM 19 OD1 ASP A 2 -1.664 -10.555 -12.135 1.00 0.00 O ATOM 20 OD2 ASP A 2 -2.178 -8.904 -13.541 1.00 0.00 O ATOM 0 H ASP A 2 -2.644 -10.004 -8.924 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.399 -7.831 -10.506 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.858 -9.548 -11.030 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.634 -7.989 -11.797 1.00 0.00 H new ATOM 25 N VAL A 3 -4.052 -7.933 -8.531 1.00 0.00 N ATOM 26 CA VAL A 3 -4.903 -7.234 -7.580 1.00 0.00 C ATOM 27 C VAL A 3 -4.971 -8.138 -6.350 1.00 0.00 C ATOM 28 O VAL A 3 -4.887 -9.358 -6.501 1.00 0.00 O ATOM 29 CB VAL A 3 -6.295 -6.992 -8.198 1.00 0.00 C ATOM 30 CG1 VAL A 3 -7.246 -6.312 -7.204 1.00 0.00 C ATOM 31 CG2 VAL A 3 -6.200 -6.116 -9.455 1.00 0.00 C ATOM 0 H VAL A 3 -4.242 -8.935 -8.551 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.514 -6.252 -7.312 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.690 -7.973 -8.461 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.216 -6.158 -7.676 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.366 -6.945 -6.325 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.832 -5.349 -6.904 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.197 -5.963 -9.868 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.763 -5.152 -9.194 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.572 -6.610 -10.196 1.00 0.00 H new ATOM 41 N VAL A 4 -5.072 -7.559 -5.150 1.00 0.00 N ATOM 42 CA VAL A 4 -5.173 -8.292 -3.890 1.00 0.00 C ATOM 43 C VAL A 4 -6.107 -7.485 -2.981 1.00 0.00 C ATOM 44 O VAL A 4 -6.127 -6.265 -3.081 1.00 0.00 O ATOM 45 CB VAL A 4 -3.770 -8.476 -3.272 1.00 0.00 C ATOM 46 CG1 VAL A 4 -3.848 -9.181 -1.912 1.00 0.00 C ATOM 47 CG2 VAL A 4 -2.833 -9.288 -4.178 1.00 0.00 C ATOM 0 H VAL A 4 -5.086 -6.546 -5.028 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.579 -9.293 -4.034 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.366 -7.471 -3.152 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.844 -9.295 -1.503 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.453 -8.586 -1.228 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.303 -10.164 -2.037 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.860 -9.389 -3.698 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.258 -10.277 -4.348 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.715 -8.775 -5.133 1.00 0.00 H new ATOM 57 N THR A 5 -6.878 -8.130 -2.105 1.00 0.00 N ATOM 58 CA THR A 5 -7.862 -7.453 -1.266 1.00 0.00 C ATOM 59 C THR A 5 -7.798 -8.057 0.133 1.00 0.00 C ATOM 60 O THR A 5 -7.582 -9.262 0.258 1.00 0.00 O ATOM 61 CB THR A 5 -9.255 -7.621 -1.896 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.212 -7.197 -3.245 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.331 -6.812 -1.164 1.00 0.00 C ATOM 0 H THR A 5 -6.836 -9.139 -1.958 1.00 0.00 H new ATOM 0 HA THR A 5 -7.653 -6.386 -1.192 1.00 0.00 H new ATOM 0 HB THR A 5 -9.518 -8.676 -1.821 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.098 -7.304 -3.650 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.295 -6.966 -1.649 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.390 -7.141 -0.126 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.074 -5.753 -1.195 1.00 0.00 H new ATOM 71 N TYR A 6 -7.989 -7.234 1.168 1.00 0.00 N ATOM 72 CA TYR A 6 -8.079 -7.667 2.555 1.00 0.00 C ATOM 73 C TYR A 6 -9.178 -6.864 3.248 1.00 0.00 C ATOM 74 O TYR A 6 -9.562 -5.792 2.774 1.00 0.00 O ATOM 75 CB TYR A 6 -6.732 -7.477 3.261 1.00 0.00 C ATOM 76 CG TYR A 6 -5.657 -8.458 2.834 1.00 0.00 C ATOM 77 CD1 TYR A 6 -5.558 -9.714 3.459 1.00 0.00 C ATOM 78 CD2 TYR A 6 -4.733 -8.103 1.833 1.00 0.00 C ATOM 79 CE1 TYR A 6 -4.531 -10.604 3.097 1.00 0.00 C ATOM 80 CE2 TYR A 6 -3.672 -8.966 1.516 1.00 0.00 C ATOM 81 CZ TYR A 6 -3.576 -10.220 2.139 1.00 0.00 C ATOM 82 OH TYR A 6 -2.575 -11.074 1.783 1.00 0.00 O ATOM 0 H TYR A 6 -8.087 -6.225 1.056 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.327 -8.728 2.598 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.377 -6.464 3.074 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.883 -7.568 4.337 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -6.272 -9.996 4.219 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.841 -7.165 1.308 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.476 -11.581 3.554 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.929 -8.665 0.792 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.006 -10.648 1.109 1.00 0.00 H new ATOM 92 N GLU A 7 -9.691 -7.394 4.359 1.00 0.00 N ATOM 93 CA GLU A 7 -10.772 -6.791 5.121 1.00 0.00 C ATOM 94 C GLU A 7 -10.239 -6.165 6.412 1.00 0.00 C ATOM 95 O GLU A 7 -9.141 -6.498 6.849 1.00 0.00 O ATOM 96 CB GLU A 7 -11.864 -7.834 5.383 1.00 0.00 C ATOM 97 CG GLU A 7 -12.325 -8.491 4.072 1.00 0.00 C ATOM 98 CD GLU A 7 -13.709 -9.105 4.224 1.00 0.00 C ATOM 99 OE1 GLU A 7 -14.664 -8.303 4.332 1.00 0.00 O ATOM 100 OE2 GLU A 7 -13.785 -10.352 4.237 1.00 0.00 O ATOM 0 H GLU A 7 -9.357 -8.271 4.758 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.219 -5.982 4.543 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -11.487 -8.597 6.063 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.714 -7.360 5.875 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.339 -7.748 3.275 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.612 -9.261 3.777 1.00 0.00 H new ATOM 107 N ASN A 8 -11.004 -5.250 7.016 1.00 0.00 N ATOM 108 CA ASN A 8 -10.618 -4.562 8.251 1.00 0.00 C ATOM 109 C ASN A 8 -11.874 -4.249 9.062 1.00 0.00 C ATOM 110 O ASN A 8 -12.987 -4.447 8.579 1.00 0.00 O ATOM 111 CB ASN A 8 -9.920 -3.233 7.934 1.00 0.00 C ATOM 112 CG ASN A 8 -8.568 -3.359 7.249 1.00 0.00 C ATOM 113 OD1 ASN A 8 -7.581 -3.731 7.872 1.00 0.00 O ATOM 114 ND2 ASN A 8 -8.490 -2.963 5.983 1.00 0.00 N ATOM 0 H ASN A 8 -11.915 -4.964 6.658 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.940 -5.209 8.808 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -10.577 -2.638 7.299 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.788 -2.679 8.864 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.590 -2.963 5.503 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -9.330 -2.659 5.491 1.00 0.00 H new ATOM 121 N LYS A 9 -11.702 -3.703 10.270 1.00 0.00 N ATOM 122 CA LYS A 9 -12.784 -3.153 11.076 1.00 0.00 C ATOM 123 C LYS A 9 -12.927 -1.649 10.804 1.00 0.00 C ATOM 124 O LYS A 9 -14.014 -1.094 10.952 1.00 0.00 O ATOM 125 CB LYS A 9 -12.514 -3.454 12.556 1.00 0.00 C ATOM 126 CG LYS A 9 -13.736 -3.154 13.437 1.00 0.00 C ATOM 127 CD LYS A 9 -13.432 -3.347 14.932 1.00 0.00 C ATOM 128 CE LYS A 9 -13.029 -4.777 15.326 1.00 0.00 C ATOM 129 NZ LYS A 9 -14.054 -5.778 14.960 1.00 0.00 N ATOM 0 H LYS A 9 -10.789 -3.632 10.718 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.732 -3.619 10.807 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -12.235 -4.502 12.668 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.666 -2.860 12.898 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -14.065 -2.129 13.264 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -14.560 -3.806 13.148 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.629 -2.666 15.216 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -14.312 -3.060 15.508 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.087 -5.032 14.840 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -12.854 -4.818 16.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -13.748 -6.720 15.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -14.956 -5.534 15.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -14.180 -5.785 13.928 1.00 0.00 H new ATOM 143 N LYS A 10 -11.838 -0.959 10.446 1.00 0.00 N ATOM 144 CA LYS A 10 -11.902 0.421 9.982 1.00 0.00 C ATOM 145 C LYS A 10 -12.572 0.506 8.611 1.00 0.00 C ATOM 146 O LYS A 10 -13.559 1.222 8.468 1.00 0.00 O ATOM 147 CB LYS A 10 -10.520 1.096 10.019 1.00 0.00 C ATOM 148 CG LYS A 10 -10.427 2.106 11.172 1.00 0.00 C ATOM 149 CD LYS A 10 -10.450 1.431 12.556 1.00 0.00 C ATOM 150 CE LYS A 10 -11.521 1.984 13.510 1.00 0.00 C ATOM 151 NZ LYS A 10 -12.899 1.643 13.093 1.00 0.00 N ATOM 0 H LYS A 10 -10.894 -1.344 10.472 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.529 0.985 10.673 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.745 0.338 10.132 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.334 1.603 9.072 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.509 2.685 11.070 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.257 2.809 11.101 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.615 0.362 12.423 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.471 1.547 13.021 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.344 1.593 14.512 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.423 3.068 13.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.553 1.812 13.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -13.173 2.236 12.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.941 0.641 12.818 1.00 0.00 H new ATOM 165 N GLY A 11 -12.041 -0.209 7.620 1.00 0.00 N ATOM 166 CA GLY A 11 -12.617 -0.252 6.286 1.00 0.00 C ATOM 167 C GLY A 11 -11.811 -1.204 5.411 1.00 0.00 C ATOM 168 O GLY A 11 -10.578 -1.192 5.458 1.00 0.00 O ATOM 0 H GLY A 11 -11.198 -0.774 7.724 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.655 -0.580 6.338 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.620 0.746 5.848 1.00 0.00 H new ATOM 172 N ASN A 12 -12.493 -2.065 4.655 1.00 0.00 N ATOM 173 CA ASN A 12 -11.846 -3.036 3.780 1.00 0.00 C ATOM 174 C ASN A 12 -10.941 -2.323 2.780 1.00 0.00 C ATOM 175 O ASN A 12 -11.190 -1.166 2.442 1.00 0.00 O ATOM 176 CB ASN A 12 -12.894 -3.886 3.051 1.00 0.00 C ATOM 177 CG ASN A 12 -13.552 -4.916 3.965 1.00 0.00 C ATOM 178 OD1 ASN A 12 -13.360 -4.893 5.180 1.00 0.00 O ATOM 179 ND2 ASN A 12 -14.293 -5.843 3.369 1.00 0.00 N ATOM 0 H ASN A 12 -13.512 -2.107 4.634 1.00 0.00 H new ATOM 0 HA ASN A 12 -11.233 -3.700 4.389 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -13.661 -3.233 2.634 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.422 -4.398 2.213 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -14.732 -6.578 3.923 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -14.423 -5.820 2.358 1.00 0.00 H new ATOM 186 N VAL A 13 -9.882 -3.011 2.343 1.00 0.00 N ATOM 187 CA VAL A 13 -8.827 -2.439 1.530 1.00 0.00 C ATOM 188 C VAL A 13 -8.583 -3.320 0.302 1.00 0.00 C ATOM 189 O VAL A 13 -8.186 -4.478 0.414 1.00 0.00 O ATOM 190 CB VAL A 13 -7.578 -2.221 2.402 1.00 0.00 C ATOM 191 CG1 VAL A 13 -7.028 -3.503 3.044 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.465 -1.542 1.605 1.00 0.00 C ATOM 0 H VAL A 13 -9.740 -3.999 2.553 1.00 0.00 H new ATOM 0 HA VAL A 13 -9.114 -1.460 1.146 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.911 -1.576 3.215 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.149 -3.262 3.642 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.791 -3.946 3.684 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.753 -4.212 2.263 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.594 -1.400 2.245 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.193 -2.168 0.755 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.813 -0.574 1.246 1.00 0.00 H new ATOM 202 N THR A 14 -8.817 -2.754 -0.882 1.00 0.00 N ATOM 203 CA THR A 14 -8.329 -3.301 -2.136 1.00 0.00 C ATOM 204 C THR A 14 -6.911 -2.762 -2.315 1.00 0.00 C ATOM 205 O THR A 14 -6.725 -1.554 -2.442 1.00 0.00 O ATOM 206 CB THR A 14 -9.266 -2.883 -3.277 1.00 0.00 C ATOM 207 OG1 THR A 14 -10.577 -3.319 -2.972 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.854 -3.504 -4.615 1.00 0.00 C ATOM 0 H THR A 14 -9.356 -1.895 -0.992 1.00 0.00 H new ATOM 0 HA THR A 14 -8.309 -4.391 -2.139 1.00 0.00 H new ATOM 0 HB THR A 14 -9.214 -1.798 -3.371 1.00 0.00 H new ATOM 0 HG1 THR A 14 -11.185 -3.056 -3.694 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.545 -3.181 -5.394 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.844 -3.183 -4.870 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.880 -4.591 -4.535 1.00 0.00 H new ATOM 216 N PHE A 15 -5.912 -3.640 -2.288 1.00 0.00 N ATOM 217 CA PHE A 15 -4.590 -3.317 -2.791 1.00 0.00 C ATOM 218 C PHE A 15 -4.698 -3.436 -4.312 1.00 0.00 C ATOM 219 O PHE A 15 -5.516 -4.212 -4.806 1.00 0.00 O ATOM 220 CB PHE A 15 -3.545 -4.345 -2.321 1.00 0.00 C ATOM 221 CG PHE A 15 -3.155 -4.446 -0.852 1.00 0.00 C ATOM 222 CD1 PHE A 15 -4.116 -4.407 0.181 1.00 0.00 C ATOM 223 CD2 PHE A 15 -1.853 -4.898 -0.556 1.00 0.00 C ATOM 224 CE1 PHE A 15 -3.758 -4.763 1.495 1.00 0.00 C ATOM 225 CE2 PHE A 15 -1.535 -5.362 0.732 1.00 0.00 C ATOM 226 CZ PHE A 15 -2.488 -5.294 1.757 1.00 0.00 C ATOM 0 H PHE A 15 -6.000 -4.587 -1.919 1.00 0.00 H new ATOM 0 HA PHE A 15 -4.282 -2.331 -2.442 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.904 -5.328 -2.625 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.631 -4.152 -2.882 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.129 -4.103 -0.037 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.094 -4.888 -1.325 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.463 -4.627 2.302 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.556 -5.771 0.932 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.244 -5.650 2.747 1.00 0.00 H new ATOM 236 N ASP A 16 -3.811 -2.780 -5.060 1.00 0.00 N ATOM 237 CA ASP A 16 -3.505 -3.288 -6.383 1.00 0.00 C ATOM 238 C ASP A 16 -2.134 -3.907 -6.258 1.00 0.00 C ATOM 239 O ASP A 16 -1.436 -3.691 -5.265 1.00 0.00 O ATOM 240 CB ASP A 16 -3.438 -2.197 -7.443 1.00 0.00 C ATOM 241 CG ASP A 16 -4.635 -1.267 -7.431 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.732 -1.739 -7.789 1.00 0.00 O ATOM 243 OD2 ASP A 16 -4.392 -0.088 -7.094 1.00 0.00 O ATOM 0 H ASP A 16 -3.314 -1.933 -4.783 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.286 -3.980 -6.698 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.531 -1.611 -7.293 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.358 -2.661 -8.426 1.00 0.00 H new ATOM 248 N HIS A 17 -1.727 -4.609 -7.303 1.00 0.00 N ATOM 249 CA HIS A 17 -0.351 -4.989 -7.477 1.00 0.00 C ATOM 250 C HIS A 17 0.104 -4.423 -8.818 1.00 0.00 C ATOM 251 O HIS A 17 0.981 -3.563 -8.871 1.00 0.00 O ATOM 252 CB HIS A 17 -0.292 -6.510 -7.344 1.00 0.00 C ATOM 253 CG HIS A 17 1.083 -7.030 -7.084 1.00 0.00 C ATOM 254 ND1 HIS A 17 1.810 -7.801 -7.951 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.874 -6.719 -6.014 1.00 0.00 C ATOM 256 CE1 HIS A 17 3.020 -7.971 -7.409 1.00 0.00 C ATOM 257 NE2 HIS A 17 3.118 -7.306 -6.245 1.00 0.00 N ATOM 0 H HIS A 17 -2.347 -4.927 -8.048 1.00 0.00 H new ATOM 0 HA HIS A 17 0.337 -4.589 -6.732 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.950 -6.822 -6.533 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.677 -6.962 -8.258 1.00 0.00 H new ATOM 0 HD1 HIS A 17 1.488 -8.176 -8.844 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.590 -6.131 -5.154 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.811 -8.562 -7.847 1.00 0.00 H new ATOM 265 N LYS A 18 -0.573 -4.834 -9.891 1.00 0.00 N ATOM 266 CA LYS A 18 -0.337 -4.316 -11.226 1.00 0.00 C ATOM 267 C LYS A 18 -0.718 -2.839 -11.286 1.00 0.00 C ATOM 268 O LYS A 18 0.128 -2.000 -11.572 1.00 0.00 O ATOM 269 CB LYS A 18 -1.102 -5.158 -12.253 1.00 0.00 C ATOM 270 CG LYS A 18 -0.831 -4.682 -13.690 1.00 0.00 C ATOM 271 CD LYS A 18 -1.168 -5.780 -14.708 1.00 0.00 C ATOM 272 CE LYS A 18 -2.678 -6.039 -14.804 1.00 0.00 C ATOM 273 NZ LYS A 18 -2.961 -7.327 -15.466 1.00 0.00 N ATOM 0 H LYS A 18 -1.306 -5.542 -9.850 1.00 0.00 H new ATOM 0 HA LYS A 18 0.723 -4.387 -11.471 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.812 -6.204 -12.155 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.171 -5.103 -12.046 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.425 -3.792 -13.900 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.216 -4.397 -13.791 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.787 -5.493 -15.688 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.660 -6.702 -14.426 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.113 -6.038 -13.805 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.153 -5.230 -15.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.939 -7.328 -15.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.305 -7.460 -16.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.839 -8.102 -14.784 1.00 0.00 H new ATOM 287 N ALA A 19 -1.978 -2.502 -11.003 1.00 0.00 N ATOM 288 CA ALA A 19 -2.452 -1.131 -11.168 1.00 0.00 C ATOM 289 C ALA A 19 -1.725 -0.137 -10.253 1.00 0.00 C ATOM 290 O ALA A 19 -1.633 1.045 -10.586 1.00 0.00 O ATOM 291 CB ALA A 19 -3.970 -1.067 -11.009 1.00 0.00 C ATOM 0 H ALA A 19 -2.682 -3.156 -10.661 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.208 -0.820 -12.184 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.306 -0.038 -11.135 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.442 -1.698 -11.763 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.247 -1.420 -10.016 1.00 0.00 H new ATOM 297 N HIS A 20 -1.155 -0.602 -9.131 1.00 0.00 N ATOM 298 CA HIS A 20 -0.194 0.224 -8.407 1.00 0.00 C ATOM 299 C HIS A 20 1.098 0.283 -9.235 1.00 0.00 C ATOM 300 O HIS A 20 1.546 1.374 -9.586 1.00 0.00 O ATOM 301 CB HIS A 20 0.047 -0.253 -6.960 1.00 0.00 C ATOM 302 CG HIS A 20 -0.777 0.439 -5.889 1.00 0.00 C ATOM 303 ND1 HIS A 20 -2.144 0.402 -5.776 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.313 1.227 -4.855 1.00 0.00 C ATOM 305 CE1 HIS A 20 -2.487 1.109 -4.698 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.414 1.661 -4.095 1.00 0.00 N ATOM 0 H HIS A 20 -1.339 -1.517 -8.720 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.601 1.228 -8.290 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.155 -1.323 -6.912 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.102 -0.117 -6.724 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.785 -0.081 -6.405 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.722 1.470 -4.662 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.503 1.226 -4.350 1.00 0.00 H new ATOM 314 N ALA A 21 1.697 -0.870 -9.567 1.00 0.00 N ATOM 315 CA ALA A 21 2.919 -0.958 -10.370 1.00 0.00 C ATOM 316 C ALA A 21 2.931 -0.035 -11.594 1.00 0.00 C ATOM 317 O ALA A 21 3.980 0.523 -11.899 1.00 0.00 O ATOM 318 CB ALA A 21 3.221 -2.401 -10.782 1.00 0.00 C ATOM 0 H ALA A 21 1.338 -1.780 -9.279 1.00 0.00 H new ATOM 0 HA ALA A 21 3.714 -0.604 -9.714 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.134 -2.426 -11.376 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.351 -3.014 -9.890 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.393 -2.791 -11.373 1.00 0.00 H new ATOM 324 N GLU A 22 1.798 0.143 -12.277 1.00 0.00 N ATOM 325 CA GLU A 22 1.671 1.068 -13.402 1.00 0.00 C ATOM 326 C GLU A 22 2.216 2.460 -13.069 1.00 0.00 C ATOM 327 O GLU A 22 2.886 3.078 -13.892 1.00 0.00 O ATOM 328 CB GLU A 22 0.205 1.156 -13.841 1.00 0.00 C ATOM 329 CG GLU A 22 -0.227 -0.189 -14.430 1.00 0.00 C ATOM 330 CD GLU A 22 -1.708 -0.243 -14.785 1.00 0.00 C ATOM 331 OE1 GLU A 22 -2.289 0.843 -14.991 1.00 0.00 O ATOM 332 OE2 GLU A 22 -2.229 -1.380 -14.826 1.00 0.00 O ATOM 0 H GLU A 22 0.935 -0.357 -12.061 1.00 0.00 H new ATOM 0 HA GLU A 22 2.273 0.677 -14.223 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.427 1.414 -12.991 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.082 1.947 -14.581 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.362 -0.392 -15.325 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.003 -0.980 -13.714 1.00 0.00 H new ATOM 339 N LYS A 23 1.928 2.951 -11.862 1.00 0.00 N ATOM 340 CA LYS A 23 2.522 4.174 -11.353 1.00 0.00 C ATOM 341 C LYS A 23 3.891 3.865 -10.729 1.00 0.00 C ATOM 342 O LYS A 23 4.864 4.572 -10.974 1.00 0.00 O ATOM 343 CB LYS A 23 1.565 4.818 -10.340 1.00 0.00 C ATOM 344 CG LYS A 23 0.288 5.394 -10.977 1.00 0.00 C ATOM 345 CD LYS A 23 -0.972 4.611 -10.568 1.00 0.00 C ATOM 346 CE LYS A 23 -2.227 5.441 -10.883 1.00 0.00 C ATOM 347 NZ LYS A 23 -3.472 4.804 -10.402 1.00 0.00 N ATOM 0 H LYS A 23 1.276 2.507 -11.215 1.00 0.00 H new ATOM 0 HA LYS A 23 2.682 4.883 -12.165 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.285 4.074 -9.594 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.090 5.615 -9.814 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.176 6.437 -10.682 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.387 5.378 -12.062 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.010 3.661 -11.101 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.937 4.378 -9.504 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.129 6.426 -10.427 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.295 5.593 -11.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.028 5.495 -9.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.030 4.474 -11.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.235 3.995 -9.793 1.00 0.00 H new ATOM 361 N LEU A 24 3.952 2.840 -9.875 1.00 0.00 N ATOM 362 CA LEU A 24 5.059 2.592 -8.970 1.00 0.00 C ATOM 363 C LEU A 24 6.323 1.995 -9.594 1.00 0.00 C ATOM 364 O LEU A 24 7.418 2.494 -9.344 1.00 0.00 O ATOM 365 CB LEU A 24 4.557 1.668 -7.862 1.00 0.00 C ATOM 366 CG LEU A 24 3.865 2.466 -6.754 1.00 0.00 C ATOM 367 CD1 LEU A 24 2.431 2.892 -7.043 1.00 0.00 C ATOM 368 CD2 LEU A 24 3.822 1.619 -5.493 1.00 0.00 C ATOM 0 H LEU A 24 3.209 2.146 -9.798 1.00 0.00 H new ATOM 0 HA LEU A 24 5.374 3.570 -8.607 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.862 0.939 -8.279 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.393 1.108 -7.444 1.00 0.00 H new ATOM 0 HG LEU A 24 4.455 3.377 -6.659 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.039 3.450 -6.193 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.411 3.523 -7.931 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.816 2.008 -7.212 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.331 2.177 -4.696 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.266 0.702 -5.689 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.838 1.369 -5.188 1.00 0.00 H new ATOM 380 N GLY A 25 6.204 0.877 -10.311 1.00 0.00 N ATOM 381 CA GLY A 25 7.348 0.208 -10.915 1.00 0.00 C ATOM 382 C GLY A 25 8.147 -0.683 -9.955 1.00 0.00 C ATOM 383 O GLY A 25 9.371 -0.601 -9.926 1.00 0.00 O ATOM 0 H GLY A 25 5.313 0.414 -10.487 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.998 -0.401 -11.748 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.016 0.963 -11.330 1.00 0.00 H new ATOM 387 N CYS A 26 7.455 -1.557 -9.212 1.00 0.00 N ATOM 388 CA CYS A 26 7.995 -2.625 -8.356 1.00 0.00 C ATOM 389 C CYS A 26 8.864 -2.110 -7.201 1.00 0.00 C ATOM 390 O CYS A 26 8.460 -2.193 -6.039 1.00 0.00 O ATOM 391 CB CYS A 26 8.697 -3.747 -9.105 1.00 0.00 C ATOM 392 SG CYS A 26 7.969 -4.270 -10.691 1.00 0.00 S ATOM 0 H CYS A 26 6.435 -1.536 -9.191 1.00 0.00 H new ATOM 0 HA CYS A 26 7.098 -3.064 -7.920 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.726 -3.438 -9.291 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.739 -4.617 -8.449 1.00 0.00 H new ATOM 397 N ASP A 27 10.043 -1.571 -7.514 1.00 0.00 N ATOM 398 CA ASP A 27 11.080 -1.172 -6.568 1.00 0.00 C ATOM 399 C ASP A 27 10.689 0.059 -5.736 1.00 0.00 C ATOM 400 O ASP A 27 11.482 0.556 -4.940 1.00 0.00 O ATOM 401 CB ASP A 27 12.398 -0.942 -7.322 1.00 0.00 C ATOM 402 CG ASP A 27 12.926 -2.220 -7.955 1.00 0.00 C ATOM 403 OD1 ASP A 27 12.357 -2.617 -8.994 1.00 0.00 O ATOM 404 OD2 ASP A 27 13.881 -2.789 -7.385 1.00 0.00 O ATOM 0 H ASP A 27 10.311 -1.393 -8.482 1.00 0.00 H new ATOM 0 HA ASP A 27 11.208 -1.984 -5.852 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.245 -0.191 -8.097 1.00 0.00 H new ATOM 0 HB3 ASP A 27 13.144 -0.544 -6.634 1.00 0.00 H new ATOM 409 N ALA A 28 9.465 0.566 -5.912 1.00 0.00 N ATOM 410 CA ALA A 28 8.870 1.571 -5.045 1.00 0.00 C ATOM 411 C ALA A 28 8.146 0.928 -3.852 1.00 0.00 C ATOM 412 O ALA A 28 7.789 1.637 -2.913 1.00 0.00 O ATOM 413 CB ALA A 28 7.915 2.428 -5.873 1.00 0.00 C ATOM 0 H ALA A 28 8.854 0.280 -6.677 1.00 0.00 H new ATOM 0 HA ALA A 28 9.658 2.199 -4.630 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.461 3.187 -5.235 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.467 2.913 -6.678 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.135 1.797 -6.297 1.00 0.00 H new ATOM 419 N CYS A 29 7.902 -0.389 -3.892 1.00 0.00 N ATOM 420 CA CYS A 29 7.369 -1.169 -2.774 1.00 0.00 C ATOM 421 C CYS A 29 8.410 -2.209 -2.357 1.00 0.00 C ATOM 422 O CYS A 29 8.765 -2.311 -1.184 1.00 0.00 O ATOM 423 CB CYS A 29 6.085 -1.865 -3.154 1.00 0.00 C ATOM 424 SG CYS A 29 4.688 -0.717 -3.292 1.00 0.00 S ATOM 0 H CYS A 29 8.075 -0.952 -4.725 1.00 0.00 H new ATOM 0 HA CYS A 29 7.153 -0.492 -1.947 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.223 -2.381 -4.104 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.854 -2.626 -2.409 1.00 0.00 H new ATOM 429 N HIS A 30 8.873 -3.004 -3.324 1.00 0.00 N ATOM 430 CA HIS A 30 9.961 -3.954 -3.159 1.00 0.00 C ATOM 431 C HIS A 30 11.292 -3.221 -3.340 1.00 0.00 C ATOM 432 O HIS A 30 11.310 -1.995 -3.406 1.00 0.00 O ATOM 433 CB HIS A 30 9.769 -5.039 -4.220 1.00 0.00 C ATOM 434 CG HIS A 30 8.481 -5.791 -4.035 1.00 0.00 C ATOM 435 ND1 HIS A 30 8.253 -6.809 -3.137 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.365 -5.652 -4.808 1.00 0.00 C ATOM 437 CE1 HIS A 30 7.029 -7.302 -3.400 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.450 -6.626 -4.406 1.00 0.00 N ATOM 0 H HIS A 30 8.486 -3.000 -4.268 1.00 0.00 H new ATOM 0 HA HIS A 30 9.965 -4.407 -2.168 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.783 -4.583 -5.210 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.605 -5.737 -4.179 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.892 -7.129 -2.409 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.217 -4.921 -5.589 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.574 -8.128 -2.874 1.00 0.00 H new ATOM 446 N GLU A 31 12.394 -3.965 -3.470 1.00 0.00 N ATOM 447 CA GLU A 31 13.654 -3.434 -3.966 1.00 0.00 C ATOM 448 C GLU A 31 14.503 -4.602 -4.476 1.00 0.00 C ATOM 449 O GLU A 31 14.652 -5.602 -3.773 1.00 0.00 O ATOM 450 CB GLU A 31 14.383 -2.653 -2.861 1.00 0.00 C ATOM 451 CG GLU A 31 15.368 -1.641 -3.463 1.00 0.00 C ATOM 452 CD GLU A 31 16.228 -0.957 -2.404 1.00 0.00 C ATOM 453 OE1 GLU A 31 15.789 -0.925 -1.234 1.00 0.00 O ATOM 454 OE2 GLU A 31 17.321 -0.488 -2.785 1.00 0.00 O ATOM 0 H GLU A 31 12.431 -4.956 -3.232 1.00 0.00 H new ATOM 0 HA GLU A 31 13.471 -2.737 -4.784 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.656 -2.132 -2.238 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.919 -3.347 -2.213 1.00 0.00 H new ATOM 0 HG2 GLU A 31 16.015 -2.150 -4.177 1.00 0.00 H new ATOM 0 HG3 GLU A 31 14.813 -0.885 -4.018 1.00 0.00 H new ATOM 461 N GLY A 32 15.042 -4.503 -5.693 1.00 0.00 N ATOM 462 CA GLY A 32 16.078 -5.380 -6.221 1.00 0.00 C ATOM 463 C GLY A 32 15.549 -6.740 -6.675 1.00 0.00 C ATOM 464 O GLY A 32 15.781 -7.156 -7.809 1.00 0.00 O ATOM 0 H GLY A 32 14.756 -3.784 -6.357 1.00 0.00 H new ATOM 0 HA2 GLY A 32 16.565 -4.888 -7.063 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.840 -5.532 -5.456 1.00 0.00 H new ATOM 468 N THR A 33 14.879 -7.478 -5.791 1.00 0.00 N ATOM 469 CA THR A 33 14.271 -8.764 -6.103 1.00 0.00 C ATOM 470 C THR A 33 13.072 -8.952 -5.171 1.00 0.00 C ATOM 471 O THR A 33 13.264 -9.042 -3.960 1.00 0.00 O ATOM 472 CB THR A 33 15.299 -9.895 -5.942 1.00 0.00 C ATOM 473 OG1 THR A 33 16.387 -9.700 -6.826 1.00 0.00 O ATOM 474 CG2 THR A 33 14.685 -11.265 -6.252 1.00 0.00 C ATOM 0 H THR A 33 14.743 -7.191 -4.822 1.00 0.00 H new ATOM 0 HA THR A 33 13.933 -8.791 -7.139 1.00 0.00 H new ATOM 0 HB THR A 33 15.634 -9.873 -4.905 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.233 -8.894 -7.362 1.00 0.00 H new ATOM 0 HG21 THR A 33 15.442 -12.039 -6.127 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.856 -11.455 -5.570 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.320 -11.276 -7.279 1.00 0.00 H new ATOM 482 N PRO A 34 11.837 -8.991 -5.693 1.00 0.00 N ATOM 483 CA PRO A 34 10.659 -9.164 -4.867 1.00 0.00 C ATOM 484 C PRO A 34 10.551 -10.622 -4.417 1.00 0.00 C ATOM 485 O PRO A 34 10.967 -11.530 -5.133 1.00 0.00 O ATOM 486 CB PRO A 34 9.491 -8.766 -5.765 1.00 0.00 C ATOM 487 CG PRO A 34 9.971 -9.173 -7.156 1.00 0.00 C ATOM 488 CD PRO A 34 11.473 -8.896 -7.098 1.00 0.00 C ATOM 0 HA PRO A 34 10.683 -8.562 -3.959 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.574 -9.285 -5.487 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.283 -7.698 -5.707 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.762 -10.222 -7.364 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.483 -8.590 -7.937 1.00 0.00 H new ATOM 0 HD2 PRO A 34 12.028 -9.619 -7.696 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.705 -7.908 -7.497 1.00 0.00 H new ATOM 496 N ALA A 35 9.970 -10.839 -3.234 1.00 0.00 N ATOM 497 CA ALA A 35 9.739 -12.169 -2.672 1.00 0.00 C ATOM 498 C ALA A 35 8.331 -12.253 -2.094 1.00 0.00 C ATOM 499 O ALA A 35 7.554 -13.128 -2.458 1.00 0.00 O ATOM 500 CB ALA A 35 10.810 -12.481 -1.623 1.00 0.00 C ATOM 0 H ALA A 35 9.643 -10.083 -2.632 1.00 0.00 H new ATOM 0 HA ALA A 35 9.816 -12.921 -3.458 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.634 -13.473 -1.207 1.00 0.00 H new ATOM 0 HB2 ALA A 35 11.795 -12.453 -2.089 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.765 -11.740 -0.825 1.00 0.00 H new ATOM 506 N LYS A 36 8.039 -11.305 -1.204 1.00 0.00 N ATOM 507 CA LYS A 36 6.799 -10.907 -0.567 1.00 0.00 C ATOM 508 C LYS A 36 7.106 -9.642 0.248 1.00 0.00 C ATOM 509 O LYS A 36 8.242 -9.171 0.206 1.00 0.00 O ATOM 510 CB LYS A 36 6.197 -12.059 0.234 1.00 0.00 C ATOM 511 CG LYS A 36 6.979 -12.474 1.484 1.00 0.00 C ATOM 512 CD LYS A 36 6.274 -12.050 2.779 1.00 0.00 C ATOM 513 CE LYS A 36 4.903 -12.734 2.970 1.00 0.00 C ATOM 514 NZ LYS A 36 3.799 -11.786 3.247 1.00 0.00 N ATOM 0 H LYS A 36 8.795 -10.710 -0.866 1.00 0.00 H new ATOM 0 HA LYS A 36 6.021 -10.665 -1.292 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.187 -11.780 0.535 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.107 -12.926 -0.421 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.113 -13.556 1.483 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.974 -12.029 1.452 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.914 -12.287 3.629 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.137 -10.969 2.775 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.663 -13.305 2.073 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.973 -13.446 3.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.488 -11.894 4.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.131 -10.812 3.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 3.002 -11.985 2.609 1.00 0.00 H new ATOM 528 N ILE A 37 6.122 -9.101 0.971 1.00 0.00 N ATOM 529 CA ILE A 37 6.271 -8.002 1.925 1.00 0.00 C ATOM 530 C ILE A 37 5.388 -8.378 3.121 1.00 0.00 C ATOM 531 O ILE A 37 4.462 -9.175 2.951 1.00 0.00 O ATOM 532 CB ILE A 37 5.846 -6.650 1.302 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.520 -6.424 -0.065 1.00 0.00 C ATOM 534 CG2 ILE A 37 6.161 -5.480 2.250 1.00 0.00 C ATOM 535 CD1 ILE A 37 6.255 -5.042 -0.672 1.00 0.00 C ATOM 0 H ILE A 37 5.159 -9.432 0.904 1.00 0.00 H new ATOM 0 HA ILE A 37 7.310 -7.868 2.225 1.00 0.00 H new ATOM 0 HB ILE A 37 4.768 -6.690 1.147 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.596 -6.560 0.045 1.00 0.00 H new ATOM 0 HG13 ILE A 37 6.172 -7.187 -0.761 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.852 -4.543 1.787 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.622 -5.616 3.188 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.232 -5.451 2.448 1.00 0.00 H new ATOM 0 HD11 ILE A 37 6.764 -4.963 -1.633 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.183 -4.908 -0.817 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.629 -4.271 0.001 1.00 0.00 H new ATOM 547 N ALA A 38 5.678 -7.872 4.321 1.00 0.00 N ATOM 548 CA ALA A 38 4.816 -8.024 5.487 1.00 0.00 C ATOM 549 C ALA A 38 3.945 -6.773 5.602 1.00 0.00 C ATOM 550 O ALA A 38 4.454 -5.710 5.942 1.00 0.00 O ATOM 551 CB ALA A 38 5.674 -8.213 6.742 1.00 0.00 C ATOM 0 H ALA A 38 6.528 -7.340 4.509 1.00 0.00 H new ATOM 0 HA ALA A 38 4.178 -8.901 5.383 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.027 -8.326 7.612 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.291 -9.105 6.630 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.316 -7.343 6.878 1.00 0.00 H new ATOM 557 N ILE A 39 2.651 -6.874 5.286 1.00 0.00 N ATOM 558 CA ILE A 39 1.714 -5.765 5.413 1.00 0.00 C ATOM 559 C ILE A 39 0.810 -6.009 6.616 1.00 0.00 C ATOM 560 O ILE A 39 -0.322 -6.463 6.493 1.00 0.00 O ATOM 561 CB ILE A 39 0.959 -5.562 4.094 1.00 0.00 C ATOM 562 CG1 ILE A 39 1.935 -5.201 2.964 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.117 -4.473 4.202 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.670 -3.872 3.175 1.00 0.00 C ATOM 0 H ILE A 39 2.227 -7.732 4.934 1.00 0.00 H new ATOM 0 HA ILE A 39 2.239 -4.829 5.601 1.00 0.00 H new ATOM 0 HB ILE A 39 0.463 -6.506 3.867 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.671 -5.999 2.864 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.385 -5.155 2.024 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.624 -4.366 3.243 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.842 -4.752 4.967 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.350 -3.526 4.473 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.340 -3.689 2.335 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.944 -3.062 3.244 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.249 -3.919 4.097 1.00 0.00 H new ATOM 576 N ASP A 40 1.336 -5.662 7.786 1.00 0.00 N ATOM 577 CA ASP A 40 0.615 -5.560 9.041 1.00 0.00 C ATOM 578 C ASP A 40 1.308 -4.491 9.888 1.00 0.00 C ATOM 579 O ASP A 40 2.198 -3.798 9.384 1.00 0.00 O ATOM 580 CB ASP A 40 0.584 -6.923 9.753 1.00 0.00 C ATOM 581 CG ASP A 40 1.894 -7.242 10.464 1.00 0.00 C ATOM 582 OD1 ASP A 40 2.951 -7.094 9.816 1.00 0.00 O ATOM 583 OD2 ASP A 40 1.805 -7.584 11.662 1.00 0.00 O ATOM 0 H ASP A 40 2.325 -5.434 7.885 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.423 -5.272 8.872 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.230 -6.932 10.478 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.371 -7.705 9.024 1.00 0.00 H new ATOM 588 N LYS A 41 0.878 -4.395 11.154 1.00 0.00 N ATOM 589 CA LYS A 41 1.474 -3.675 12.279 1.00 0.00 C ATOM 590 C LYS A 41 2.490 -2.599 11.871 1.00 0.00 C ATOM 591 O LYS A 41 2.183 -1.684 11.105 1.00 0.00 O ATOM 592 CB LYS A 41 2.037 -4.702 13.284 1.00 0.00 C ATOM 593 CG LYS A 41 0.976 -5.613 13.919 1.00 0.00 C ATOM 594 CD LYS A 41 1.700 -6.698 14.741 1.00 0.00 C ATOM 595 CE LYS A 41 1.008 -7.028 16.069 1.00 0.00 C ATOM 596 NZ LYS A 41 -0.344 -7.588 15.876 1.00 0.00 N ATOM 0 H LYS A 41 0.020 -4.867 11.439 1.00 0.00 H new ATOM 0 HA LYS A 41 0.689 -3.096 12.765 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.775 -5.323 12.776 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.561 -4.168 14.076 1.00 0.00 H new ATOM 0 HG2 LYS A 41 0.311 -5.033 14.558 1.00 0.00 H new ATOM 0 HG3 LYS A 41 0.357 -6.071 13.147 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.772 -7.607 14.143 1.00 0.00 H new ATOM 0 HD3 LYS A 41 2.719 -6.368 14.944 1.00 0.00 H new ATOM 0 HE2 LYS A 41 1.617 -7.740 16.626 1.00 0.00 H new ATOM 0 HE3 LYS A 41 0.941 -6.124 16.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -0.770 -7.794 16.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -0.936 -6.900 15.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -0.280 -8.465 15.321 1.00 0.00 H new ATOM 610 N LYS A 42 3.708 -2.689 12.404 1.00 0.00 N ATOM 611 CA LYS A 42 4.793 -1.777 12.087 1.00 0.00 C ATOM 612 C LYS A 42 5.417 -2.157 10.742 1.00 0.00 C ATOM 613 O LYS A 42 6.617 -2.404 10.643 1.00 0.00 O ATOM 614 CB LYS A 42 5.844 -1.765 13.207 1.00 0.00 C ATOM 615 CG LYS A 42 5.318 -1.158 14.512 1.00 0.00 C ATOM 616 CD LYS A 42 6.485 -1.028 15.501 1.00 0.00 C ATOM 617 CE LYS A 42 6.045 -0.335 16.799 1.00 0.00 C ATOM 618 NZ LYS A 42 7.169 -0.170 17.746 1.00 0.00 N ATOM 0 H LYS A 42 3.967 -3.410 13.077 1.00 0.00 H new ATOM 0 HA LYS A 42 4.392 -0.767 12.007 1.00 0.00 H new ATOM 0 HB2 LYS A 42 6.178 -2.785 13.396 1.00 0.00 H new ATOM 0 HB3 LYS A 42 6.715 -1.200 12.875 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.873 -0.181 14.322 1.00 0.00 H new ATOM 0 HG3 LYS A 42 4.535 -1.788 14.933 1.00 0.00 H new ATOM 0 HD2 LYS A 42 6.881 -2.017 15.731 1.00 0.00 H new ATOM 0 HD3 LYS A 42 7.293 -0.461 15.040 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.623 0.642 16.564 1.00 0.00 H new ATOM 0 HE3 LYS A 42 5.255 -0.918 17.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 6.830 0.302 18.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 7.556 -1.104 17.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 7.913 0.408 17.305 1.00 0.00 H new ATOM 632 N SER A 43 4.603 -2.164 9.693 1.00 0.00 N ATOM 633 CA SER A 43 5.055 -2.155 8.317 1.00 0.00 C ATOM 634 C SER A 43 4.022 -1.357 7.532 1.00 0.00 C ATOM 635 O SER A 43 4.281 -0.193 7.217 1.00 0.00 O ATOM 636 CB SER A 43 5.283 -3.581 7.811 1.00 0.00 C ATOM 637 OG SER A 43 6.431 -4.124 8.437 1.00 0.00 O ATOM 0 H SER A 43 3.587 -2.176 9.783 1.00 0.00 H new ATOM 0 HA SER A 43 6.027 -1.676 8.197 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.411 -4.199 8.026 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.412 -3.578 6.729 1.00 0.00 H new ATOM 0 HG SER A 43 6.708 -3.541 9.174 1.00 0.00 H new ATOM 643 N ALA A 44 2.823 -1.929 7.327 1.00 0.00 N ATOM 644 CA ALA A 44 1.672 -1.283 6.677 1.00 0.00 C ATOM 645 C ALA A 44 1.574 0.181 7.108 1.00 0.00 C ATOM 646 O ALA A 44 1.511 1.129 6.330 1.00 0.00 O ATOM 647 CB ALA A 44 0.391 -2.017 7.096 1.00 0.00 C ATOM 0 H ALA A 44 2.623 -2.886 7.619 1.00 0.00 H new ATOM 0 HA ALA A 44 1.798 -1.326 5.595 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.470 -1.547 6.620 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.452 -3.060 6.787 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.280 -1.966 8.179 1.00 0.00 H new ATOM 653 N HIS A 45 1.609 0.327 8.420 1.00 0.00 N ATOM 654 CA HIS A 45 1.340 1.544 9.158 1.00 0.00 C ATOM 655 C HIS A 45 2.623 2.181 9.685 1.00 0.00 C ATOM 656 O HIS A 45 2.577 3.066 10.538 1.00 0.00 O ATOM 657 CB HIS A 45 0.412 1.166 10.305 1.00 0.00 C ATOM 658 CG HIS A 45 -1.051 1.399 10.034 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.896 1.909 10.982 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.779 1.173 8.886 1.00 0.00 C ATOM 661 CE1 HIS A 45 -3.106 1.991 10.425 1.00 0.00 C ATOM 662 NE2 HIS A 45 -3.105 1.560 9.151 1.00 0.00 N ATOM 0 H HIS A 45 1.841 -0.452 9.036 1.00 0.00 H new ATOM 0 HA HIS A 45 0.879 2.286 8.507 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.560 0.113 10.542 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.699 1.735 11.189 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.648 2.176 11.935 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.402 0.773 7.956 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.983 2.360 10.937 1.00 0.00 H new ATOM 670 N LYS A 46 3.763 1.743 9.165 1.00 0.00 N ATOM 671 CA LYS A 46 5.067 2.264 9.551 1.00 0.00 C ATOM 672 C LYS A 46 5.543 3.172 8.439 1.00 0.00 C ATOM 673 O LYS A 46 5.962 4.305 8.690 1.00 0.00 O ATOM 674 CB LYS A 46 6.046 1.106 9.755 1.00 0.00 C ATOM 675 CG LYS A 46 7.475 1.533 10.105 1.00 0.00 C ATOM 676 CD LYS A 46 7.615 2.203 11.482 1.00 0.00 C ATOM 677 CE LYS A 46 8.394 3.525 11.388 1.00 0.00 C ATOM 678 NZ LYS A 46 7.631 4.600 10.717 1.00 0.00 N ATOM 0 H LYS A 46 3.808 1.010 8.457 1.00 0.00 H new ATOM 0 HA LYS A 46 5.003 2.819 10.487 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.668 0.464 10.550 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.073 0.506 8.846 1.00 0.00 H new ATOM 0 HG2 LYS A 46 8.122 0.656 10.073 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.834 2.222 9.340 1.00 0.00 H new ATOM 0 HD2 LYS A 46 6.626 2.391 11.899 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.126 1.526 12.167 1.00 0.00 H new ATOM 0 HE2 LYS A 46 8.666 3.852 12.392 1.00 0.00 H new ATOM 0 HE3 LYS A 46 9.324 3.354 10.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 8.219 5.455 10.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 7.364 4.291 9.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 6.773 4.810 11.265 1.00 0.00 H new ATOM 692 N ASP A 47 5.512 2.619 7.236 1.00 0.00 N ATOM 693 CA ASP A 47 5.969 3.240 6.012 1.00 0.00 C ATOM 694 C ASP A 47 5.164 2.617 4.882 1.00 0.00 C ATOM 695 O ASP A 47 4.313 3.294 4.307 1.00 0.00 O ATOM 696 CB ASP A 47 7.495 3.091 5.844 1.00 0.00 C ATOM 697 CG ASP A 47 8.078 1.826 6.467 1.00 0.00 C ATOM 698 OD1 ASP A 47 7.513 0.744 6.203 1.00 0.00 O ATOM 699 OD2 ASP A 47 9.038 1.981 7.252 1.00 0.00 O ATOM 0 H ASP A 47 5.148 1.678 7.085 1.00 0.00 H new ATOM 0 HA ASP A 47 5.803 4.317 6.019 1.00 0.00 H new ATOM 0 HB2 ASP A 47 7.734 3.101 4.780 1.00 0.00 H new ATOM 0 HB3 ASP A 47 7.983 3.958 6.288 1.00 0.00 H new ATOM 704 N ALA A 48 5.406 1.323 4.651 1.00 0.00 N ATOM 705 CA ALA A 48 4.816 0.433 3.660 1.00 0.00 C ATOM 706 C ALA A 48 3.575 0.989 2.970 1.00 0.00 C ATOM 707 O ALA A 48 3.587 1.151 1.750 1.00 0.00 O ATOM 708 CB ALA A 48 4.493 -0.908 4.318 1.00 0.00 C ATOM 0 H ALA A 48 6.094 0.826 5.217 1.00 0.00 H new ATOM 0 HA ALA A 48 5.559 0.315 2.871 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.051 -1.578 3.581 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.409 -1.352 4.709 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.788 -0.752 5.135 1.00 0.00 H new ATOM 714 N CYS A 49 2.501 1.239 3.732 1.00 0.00 N ATOM 715 CA CYS A 49 1.302 1.848 3.195 1.00 0.00 C ATOM 716 C CYS A 49 1.312 3.372 3.420 1.00 0.00 C ATOM 717 O CYS A 49 1.364 4.118 2.444 1.00 0.00 O ATOM 718 CB CYS A 49 0.036 1.117 3.592 1.00 0.00 C ATOM 719 SG CYS A 49 -0.039 -0.655 3.167 1.00 0.00 S ATOM 0 H CYS A 49 2.450 1.023 4.728 1.00 0.00 H new ATOM 0 HA CYS A 49 1.304 1.728 2.112 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.093 1.216 4.670 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.810 1.618 3.122 1.00 0.00 H new ATOM 724 N LYS A 50 1.244 3.861 4.671 1.00 0.00 N ATOM 725 CA LYS A 50 1.232 5.289 5.009 1.00 0.00 C ATOM 726 C LYS A 50 2.070 6.248 4.137 1.00 0.00 C ATOM 727 O LYS A 50 1.547 7.286 3.722 1.00 0.00 O ATOM 728 CB LYS A 50 1.669 5.487 6.468 1.00 0.00 C ATOM 729 CG LYS A 50 0.573 5.142 7.482 1.00 0.00 C ATOM 730 CD LYS A 50 1.106 5.485 8.884 1.00 0.00 C ATOM 731 CE LYS A 50 0.215 4.989 10.032 1.00 0.00 C ATOM 732 NZ LYS A 50 -1.151 5.543 9.982 1.00 0.00 N ATOM 0 H LYS A 50 1.195 3.257 5.492 1.00 0.00 H new ATOM 0 HA LYS A 50 0.195 5.565 4.817 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.544 4.868 6.665 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.973 6.524 6.611 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.335 5.706 7.270 1.00 0.00 H new ATOM 0 HG3 LYS A 50 0.314 4.085 7.420 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.101 5.054 8.998 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.216 6.566 8.965 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.161 3.901 9.999 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.675 5.256 10.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -1.705 5.173 10.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.107 6.580 10.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -1.605 5.267 9.088 1.00 0.00 H new ATOM 746 N THR A 51 3.385 6.031 4.006 1.00 0.00 N ATOM 747 CA THR A 51 4.284 7.121 3.615 1.00 0.00 C ATOM 748 C THR A 51 4.048 7.559 2.174 1.00 0.00 C ATOM 749 O THR A 51 3.799 8.740 1.928 1.00 0.00 O ATOM 750 CB THR A 51 5.751 6.756 3.870 1.00 0.00 C ATOM 751 OG1 THR A 51 5.979 5.415 3.500 1.00 0.00 O ATOM 752 CG2 THR A 51 6.092 6.958 5.350 1.00 0.00 C ATOM 0 H THR A 51 3.841 5.132 4.161 1.00 0.00 H new ATOM 0 HA THR A 51 4.051 7.978 4.247 1.00 0.00 H new ATOM 0 HB THR A 51 6.390 7.405 3.271 1.00 0.00 H new ATOM 0 HG1 THR A 51 6.918 5.186 3.663 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.136 6.696 5.522 1.00 0.00 H new ATOM 0 HG22 THR A 51 5.930 8.001 5.622 1.00 0.00 H new ATOM 0 HG23 THR A 51 5.453 6.321 5.961 1.00 0.00 H new ATOM 760 N CYS A 52 4.086 6.622 1.224 1.00 0.00 N ATOM 761 CA CYS A 52 3.778 6.889 -0.180 1.00 0.00 C ATOM 762 C CYS A 52 2.256 7.011 -0.361 1.00 0.00 C ATOM 763 O CYS A 52 1.625 6.320 -1.153 1.00 0.00 O ATOM 764 CB CYS A 52 4.373 5.796 -1.025 1.00 0.00 C ATOM 765 SG CYS A 52 4.095 6.159 -2.787 1.00 0.00 S ATOM 0 H CYS A 52 4.333 5.650 1.410 1.00 0.00 H new ATOM 0 HA CYS A 52 4.215 7.835 -0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.441 5.710 -0.826 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.923 4.838 -0.766 1.00 0.00 H new ATOM 770 N HIS A 53 1.646 7.896 0.424 1.00 0.00 N ATOM 771 CA HIS A 53 0.213 8.098 0.482 1.00 0.00 C ATOM 772 C HIS A 53 -0.035 9.449 1.129 1.00 0.00 C ATOM 773 O HIS A 53 -0.617 10.316 0.484 1.00 0.00 O ATOM 774 CB HIS A 53 -0.488 6.945 1.216 1.00 0.00 C ATOM 775 CG HIS A 53 -1.213 6.043 0.259 1.00 0.00 C ATOM 776 ND1 HIS A 53 -2.441 6.312 -0.292 1.00 0.00 N ATOM 777 CD2 HIS A 53 -0.718 4.912 -0.340 1.00 0.00 C ATOM 778 CE1 HIS A 53 -2.671 5.367 -1.214 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.653 4.487 -1.290 1.00 0.00 N ATOM 0 H HIS A 53 2.160 8.510 1.056 1.00 0.00 H new ATOM 0 HA HIS A 53 -0.216 8.098 -0.520 1.00 0.00 H new ATOM 0 HB2 HIS A 53 0.248 6.367 1.775 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.194 7.350 1.942 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -3.061 7.084 -0.046 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.225 4.435 -0.118 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.563 5.317 -1.821 1.00 0.00 H new ATOM 787 N LYS A 54 0.462 9.655 2.357 1.00 0.00 N ATOM 788 CA LYS A 54 0.466 10.966 2.998 1.00 0.00 C ATOM 789 C LYS A 54 1.358 11.962 2.241 1.00 0.00 C ATOM 790 O LYS A 54 2.432 12.316 2.723 1.00 0.00 O ATOM 791 CB LYS A 54 0.926 10.841 4.449 1.00 0.00 C ATOM 792 CG LYS A 54 -0.008 9.960 5.286 1.00 0.00 C ATOM 793 CD LYS A 54 -0.040 10.459 6.733 1.00 0.00 C ATOM 794 CE LYS A 54 1.355 10.490 7.386 1.00 0.00 C ATOM 795 NZ LYS A 54 1.357 11.248 8.656 1.00 0.00 N ATOM 0 H LYS A 54 0.870 8.915 2.928 1.00 0.00 H new ATOM 0 HA LYS A 54 -0.554 11.351 2.977 1.00 0.00 H new ATOM 0 HB2 LYS A 54 1.933 10.424 4.473 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.982 11.834 4.896 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.013 9.977 4.864 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.332 8.925 5.257 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -0.470 11.460 6.758 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -0.696 9.816 7.320 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.690 9.470 7.572 1.00 0.00 H new ATOM 0 HE3 LYS A 54 2.069 10.939 6.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 2.315 11.244 9.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 1.062 12.229 8.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 0.696 10.805 9.326 1.00 0.00 H new ATOM 809 N SER A 55 0.910 12.401 1.065 1.00 0.00 N ATOM 810 CA SER A 55 1.655 13.180 0.079 1.00 0.00 C ATOM 811 C SER A 55 0.887 13.168 -1.246 1.00 0.00 C ATOM 812 O SER A 55 0.817 14.185 -1.933 1.00 0.00 O ATOM 813 CB SER A 55 3.075 12.615 -0.132 1.00 0.00 C ATOM 814 OG SER A 55 3.744 13.284 -1.183 1.00 0.00 O ATOM 0 H SER A 55 -0.043 12.209 0.757 1.00 0.00 H new ATOM 0 HA SER A 55 1.757 14.201 0.447 1.00 0.00 H new ATOM 0 HB2 SER A 55 3.649 12.715 0.789 1.00 0.00 H new ATOM 0 HB3 SER A 55 3.015 11.550 -0.356 1.00 0.00 H new ATOM 0 HG SER A 55 4.641 12.906 -1.293 1.00 0.00 H new ATOM 820 N ASN A 56 0.339 12.007 -1.623 1.00 0.00 N ATOM 821 CA ASN A 56 -0.282 11.820 -2.922 1.00 0.00 C ATOM 822 C ASN A 56 -1.595 12.593 -3.018 1.00 0.00 C ATOM 823 O ASN A 56 -2.202 12.965 -2.016 1.00 0.00 O ATOM 824 CB ASN A 56 -0.500 10.318 -3.192 1.00 0.00 C ATOM 825 CG ASN A 56 0.402 9.821 -4.313 1.00 0.00 C ATOM 826 OD1 ASN A 56 1.434 9.204 -4.070 1.00 0.00 O ATOM 827 ND2 ASN A 56 0.030 10.092 -5.559 1.00 0.00 N ATOM 0 H ASN A 56 0.318 11.177 -1.031 1.00 0.00 H new ATOM 0 HA ASN A 56 0.386 12.215 -3.687 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -0.301 9.750 -2.283 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -1.543 10.141 -3.456 1.00 0.00 H new ATOM 0 HD21 ASN A 56 0.608 9.785 -6.342 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -0.833 10.607 -5.733 1.00 0.00 H new ATOM 834 N ASN A 57 -2.059 12.793 -4.248 1.00 0.00 N ATOM 835 CA ASN A 57 -3.428 13.173 -4.534 1.00 0.00 C ATOM 836 C ASN A 57 -4.384 12.118 -3.974 1.00 0.00 C ATOM 837 O ASN A 57 -4.009 10.966 -3.772 1.00 0.00 O ATOM 838 CB ASN A 57 -3.608 13.283 -6.056 1.00 0.00 C ATOM 839 CG ASN A 57 -3.342 11.943 -6.747 1.00 0.00 C ATOM 840 OD1 ASN A 57 -2.260 11.378 -6.594 1.00 0.00 O ATOM 841 ND2 ASN A 57 -4.314 11.430 -7.495 1.00 0.00 N ATOM 0 H ASN A 57 -1.481 12.693 -5.083 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.649 14.133 -4.068 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.621 13.616 -6.281 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -2.929 14.039 -6.451 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -4.177 10.536 -7.967 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -5.197 11.930 -7.597 1.00 0.00 H new ATOM 848 N GLY A 58 -5.639 12.514 -3.766 1.00 0.00 N ATOM 849 CA GLY A 58 -6.731 11.616 -3.421 1.00 0.00 C ATOM 850 C GLY A 58 -6.566 10.982 -2.032 1.00 0.00 C ATOM 851 O GLY A 58 -6.732 11.684 -1.032 1.00 0.00 O ATOM 0 H GLY A 58 -5.927 13.490 -3.835 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -7.672 12.166 -3.455 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -6.796 10.827 -4.170 1.00 0.00 H new ATOM 855 N PRO A 59 -6.306 9.668 -1.922 1.00 0.00 N ATOM 856 CA PRO A 59 -6.302 8.961 -0.644 1.00 0.00 C ATOM 857 C PRO A 59 -5.066 9.296 0.206 1.00 0.00 C ATOM 858 O PRO A 59 -4.163 8.473 0.356 1.00 0.00 O ATOM 859 CB PRO A 59 -6.388 7.475 -1.009 1.00 0.00 C ATOM 860 CG PRO A 59 -5.715 7.419 -2.378 1.00 0.00 C ATOM 861 CD PRO A 59 -6.184 8.720 -3.020 1.00 0.00 C ATOM 0 HA PRO A 59 -7.140 9.262 -0.015 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.873 6.850 -0.280 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.421 7.129 -1.052 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -4.629 7.373 -2.296 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -6.029 6.546 -2.951 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -5.470 9.071 -3.765 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.137 8.585 -3.531 1.00 0.00 H new ATOM 869 N THR A 60 -5.058 10.498 0.794 1.00 0.00 N ATOM 870 CA THR A 60 -3.981 10.999 1.648 1.00 0.00 C ATOM 871 C THR A 60 -4.465 11.463 3.029 1.00 0.00 C ATOM 872 O THR A 60 -3.623 11.766 3.874 1.00 0.00 O ATOM 873 CB THR A 60 -3.210 12.110 0.911 1.00 0.00 C ATOM 874 OG1 THR A 60 -2.123 12.581 1.688 1.00 0.00 O ATOM 875 CG2 THR A 60 -4.074 13.322 0.545 1.00 0.00 C ATOM 0 H THR A 60 -5.822 11.165 0.684 1.00 0.00 H new ATOM 0 HA THR A 60 -3.307 10.166 1.847 1.00 0.00 H new ATOM 0 HB THR A 60 -2.863 11.641 -0.010 1.00 0.00 H new ATOM 0 HG1 THR A 60 -2.330 12.473 2.640 1.00 0.00 H new ATOM 0 HG21 THR A 60 -3.463 14.062 0.029 1.00 0.00 H new ATOM 0 HG22 THR A 60 -4.888 13.005 -0.107 1.00 0.00 H new ATOM 0 HG23 THR A 60 -4.487 13.762 1.453 1.00 0.00 H new ATOM 883 N LYS A 61 -5.780 11.577 3.271 1.00 0.00 N ATOM 884 CA LYS A 61 -6.274 12.239 4.481 1.00 0.00 C ATOM 885 C LYS A 61 -6.058 11.396 5.745 1.00 0.00 C ATOM 886 O LYS A 61 -5.488 11.865 6.727 1.00 0.00 O ATOM 887 CB LYS A 61 -7.688 12.807 4.276 1.00 0.00 C ATOM 888 CG LYS A 61 -8.789 11.795 4.560 1.00 0.00 C ATOM 889 CD LYS A 61 -10.163 12.357 4.161 1.00 0.00 C ATOM 890 CE LYS A 61 -11.328 11.448 4.585 1.00 0.00 C ATOM 891 NZ LYS A 61 -11.592 11.496 6.038 1.00 0.00 N ATOM 0 H LYS A 61 -6.509 11.223 2.652 1.00 0.00 H new ATOM 0 HA LYS A 61 -5.659 13.119 4.670 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.822 13.672 4.925 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.785 13.161 3.250 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.594 10.875 4.010 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.789 11.539 5.620 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -10.293 13.340 4.613 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -10.193 12.497 3.080 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -12.228 11.744 4.047 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -11.106 10.421 4.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -12.386 10.865 6.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -10.744 11.188 6.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -11.832 12.469 6.315 1.00 0.00 H new ATOM 905 N CYS A 62 -6.514 10.146 5.685 1.00 0.00 N ATOM 906 CA CYS A 62 -6.290 9.074 6.650 1.00 0.00 C ATOM 907 C CYS A 62 -6.878 7.797 6.051 1.00 0.00 C ATOM 908 O CYS A 62 -6.110 6.980 5.558 1.00 0.00 O ATOM 909 CB CYS A 62 -6.817 9.370 8.045 1.00 0.00 C ATOM 910 SG CYS A 62 -7.087 7.865 9.061 1.00 0.00 S ATOM 0 H CYS A 62 -7.091 9.835 4.904 1.00 0.00 H new ATOM 0 HA CYS A 62 -5.218 8.961 6.814 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.113 10.024 8.559 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.757 9.916 7.961 1.00 0.00 H new ATOM 915 N GLY A 63 -8.209 7.651 6.076 1.00 0.00 N ATOM 916 CA GLY A 63 -8.910 6.431 5.682 1.00 0.00 C ATOM 917 C GLY A 63 -8.344 5.861 4.384 1.00 0.00 C ATOM 918 O GLY A 63 -7.602 4.884 4.430 1.00 0.00 O ATOM 0 H GLY A 63 -8.838 8.395 6.378 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -8.826 5.688 6.475 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -9.972 6.644 5.556 1.00 0.00 H new ATOM 922 N GLY A 64 -8.663 6.527 3.266 1.00 0.00 N ATOM 923 CA GLY A 64 -8.093 6.409 1.926 1.00 0.00 C ATOM 924 C GLY A 64 -8.132 4.989 1.370 1.00 0.00 C ATOM 925 O GLY A 64 -8.883 4.674 0.453 1.00 0.00 O ATOM 0 H GLY A 64 -9.401 7.231 3.285 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -8.635 7.070 1.250 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.059 6.754 1.948 1.00 0.00 H new ATOM 929 N CYS A 65 -7.282 4.160 1.953 1.00 0.00 N ATOM 930 CA CYS A 65 -7.171 2.728 1.740 1.00 0.00 C ATOM 931 C CYS A 65 -8.415 2.066 2.321 1.00 0.00 C ATOM 932 O CYS A 65 -9.047 1.225 1.689 1.00 0.00 O ATOM 933 CB CYS A 65 -5.921 2.239 2.428 1.00 0.00 C ATOM 934 SG CYS A 65 -4.512 3.094 1.689 1.00 0.00 S ATOM 0 H CYS A 65 -6.603 4.495 2.636 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.102 2.483 0.680 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -5.971 2.440 3.498 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -5.818 1.160 2.310 1.00 0.00 H new ATOM 939 N HIS A 66 -8.756 2.485 3.539 1.00 0.00 N ATOM 940 CA HIS A 66 -9.945 2.082 4.255 1.00 0.00 C ATOM 941 C HIS A 66 -11.125 2.924 3.787 1.00 0.00 C ATOM 942 O HIS A 66 -11.163 4.131 4.032 1.00 0.00 O ATOM 943 CB HIS A 66 -9.714 2.295 5.753 1.00 0.00 C ATOM 944 CG HIS A 66 -8.491 1.584 6.254 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.321 0.223 6.307 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.359 2.172 6.745 1.00 0.00 C ATOM 947 CE1 HIS A 66 -7.123 -0.005 6.866 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.496 1.151 7.156 1.00 0.00 N ATOM 0 H HIS A 66 -8.181 3.141 4.067 1.00 0.00 H new ATOM 0 HA HIS A 66 -10.160 1.031 4.064 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.618 3.362 5.954 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.586 1.944 6.305 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -8.982 -0.483 5.982 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -7.166 3.233 6.805 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.715 -0.986 7.058 1.00 0.00 H new ATOM 956 N ILE A 67 -12.107 2.282 3.156 1.00 0.00 N ATOM 957 CA ILE A 67 -13.395 2.900 2.883 1.00 0.00 C ATOM 958 C ILE A 67 -14.096 3.121 4.228 1.00 0.00 C ATOM 959 O ILE A 67 -14.597 2.161 4.813 1.00 0.00 O ATOM 960 CB ILE A 67 -14.204 1.977 1.951 1.00 0.00 C ATOM 961 CG1 ILE A 67 -13.504 1.818 0.587 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.630 2.504 1.728 1.00 0.00 C ATOM 963 CD1 ILE A 67 -13.617 0.379 0.078 1.00 0.00 C ATOM 0 H ILE A 67 -12.028 1.321 2.822 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.289 3.861 2.380 1.00 0.00 H new ATOM 0 HB ILE A 67 -14.263 1.006 2.443 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -13.951 2.500 -0.137 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -12.453 2.094 0.679 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -16.169 1.826 1.066 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -16.149 2.566 2.685 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.585 3.494 1.275 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -13.115 0.294 -0.886 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -13.148 -0.298 0.793 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -14.668 0.115 -0.036 1.00 0.00 H new ATOM 975 N LYS A 68 -14.117 4.358 4.735 1.00 0.00 N ATOM 976 CA LYS A 68 -14.813 4.706 5.961 1.00 0.00 C ATOM 977 C LYS A 68 -15.265 6.160 5.890 1.00 0.00 C ATOM 978 O LYS A 68 -14.401 7.024 5.632 1.00 0.00 O ATOM 979 CB LYS A 68 -13.906 4.459 7.178 1.00 0.00 C ATOM 980 CG LYS A 68 -14.670 4.625 8.501 1.00 0.00 C ATOM 981 CD LYS A 68 -14.621 6.059 9.063 1.00 0.00 C ATOM 982 CE LYS A 68 -15.975 6.516 9.632 1.00 0.00 C ATOM 983 NZ LYS A 68 -16.867 7.045 8.579 1.00 0.00 N ATOM 984 OXT LYS A 68 -16.459 6.395 6.183 1.00 0.00 O ATOM 0 H LYS A 68 -13.644 5.148 4.296 1.00 0.00 H new ATOM 0 HA LYS A 68 -15.694 4.075 6.074 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -13.489 3.453 7.123 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -13.067 5.154 7.153 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -15.711 4.338 8.349 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -14.255 3.939 9.240 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -13.865 6.113 9.846 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -14.312 6.745 8.274 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -16.460 5.677 10.131 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -15.810 7.284 10.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -17.853 7.008 8.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -16.609 8.030 8.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -16.768 6.469 7.719 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.773 -7.007 -5.299 1.00 0.00 FE HETATM 1000 CHA HEC A 69 4.134 -9.730 -3.250 1.00 0.00 C HETATM 1001 CHB HEC A 69 6.586 -8.935 -7.465 1.00 0.00 C HETATM 1002 CHC HEC A 69 4.883 -4.327 -7.429 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.317 -4.954 -2.847 1.00 0.00 C HETATM 1004 NA HEC A 69 5.253 -8.972 -5.357 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.872 -9.897 -4.426 1.00 0.00 C HETATM 1006 C2A HEC A 69 5.398 -11.165 -4.853 1.00 0.00 C HETATM 1007 C3A HEC A 69 6.161 -10.948 -5.980 1.00 0.00 C HETATM 1008 C4A HEC A 69 6.023 -9.551 -6.332 1.00 0.00 C HETATM 1009 CMA HEC A 69 6.970 -12.008 -6.691 1.00 0.00 C HETATM 1010 CAA HEC A 69 5.132 -12.488 -4.183 1.00 0.00 C HETATM 1011 CBA HEC A 69 3.662 -12.948 -4.234 1.00 0.00 C HETATM 1012 CGA HEC A 69 2.947 -12.688 -5.565 1.00 0.00 C HETATM 1013 O1A HEC A 69 1.739 -12.369 -5.520 1.00 0.00 O HETATM 1014 O2A HEC A 69 3.586 -12.788 -6.631 1.00 0.00 O HETATM 1015 NB HEC A 69 5.628 -6.672 -7.114 1.00 0.00 N HETATM 1016 C1B HEC A 69 6.337 -7.599 -7.818 1.00 0.00 C HETATM 1017 C2B HEC A 69 6.763 -6.964 -9.047 1.00 0.00 C HETATM 1018 C3B HEC A 69 6.206 -5.700 -9.076 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.519 -5.510 -7.817 1.00 0.00 C HETATM 1020 CMB HEC A 69 7.656 -7.577 -10.101 1.00 0.00 C HETATM 1021 CAB HEC A 69 6.272 -4.694 -10.212 1.00 0.00 C HETATM 1022 CBB HEC A 69 5.437 -5.096 -11.432 1.00 0.00 C HETATM 1023 NC HEC A 69 4.229 -5.001 -5.151 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.365 -4.106 -6.159 1.00 0.00 C HETATM 1025 C2C HEC A 69 3.875 -2.835 -5.683 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.553 -2.988 -4.353 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.683 -4.391 -4.056 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.757 -1.560 -6.471 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.309 -1.893 -3.328 1.00 0.00 C HETATM 1030 CBC HEC A 69 1.951 -1.195 -3.436 1.00 0.00 C HETATM 1031 ND HEC A 69 3.849 -7.295 -3.399 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.376 -6.307 -2.600 1.00 0.00 C HETATM 1033 C2D HEC A 69 2.893 -6.902 -1.384 1.00 0.00 C HETATM 1034 C3D HEC A 69 3.123 -8.255 -1.477 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.710 -8.494 -2.779 1.00 0.00 C HETATM 1036 CMD HEC A 69 2.258 -6.144 -0.243 1.00 0.00 C HETATM 1037 CAD HEC A 69 3.069 -9.236 -0.330 1.00 0.00 C HETATM 1038 CBD HEC A 69 1.714 -9.870 -0.027 1.00 0.00 C HETATM 1039 CGD HEC A 69 1.899 -10.794 1.168 1.00 0.00 C HETATM 1040 O1D HEC A 69 1.664 -10.346 2.307 1.00 0.00 O HETATM 1041 O2D HEC A 69 2.421 -11.912 0.972 1.00 0.00 O HETATM 0 HMD3 HEC A 69 2.965 -5.411 0.145 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.364 -5.632 -0.599 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 1.986 -6.841 0.550 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 4.742 -1.263 -6.832 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 3.091 -1.717 -7.320 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.353 -0.774 -5.833 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 8.620 -7.829 -9.659 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 7.189 -8.481 -10.492 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 7.803 -6.864 -10.912 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 7.711 -12.420 -6.006 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 6.308 -12.804 -7.031 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 7.475 -11.565 -7.549 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 0.972 -9.102 0.193 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 1.350 -10.427 -0.890 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 1.858 -0.729 -4.417 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.154 -1.927 -3.305 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 1.872 -0.431 -2.663 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.795 -6.050 -11.819 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 4.391 -5.192 -11.141 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 5.530 -4.333 -12.204 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 3.624 -14.016 -4.021 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 3.112 -12.445 -3.439 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 3.780 -10.036 -0.534 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 3.414 -8.726 0.569 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 5.754 -13.250 -4.653 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 5.442 -12.421 -3.140 1.00 0.00 H new HETATM 0 HHD HEC A 69 2.965 -4.296 -2.053 1.00 0.00 H new HETATM 0 HHC HEC A 69 4.788 -3.530 -8.167 1.00 0.00 H new HETATM 0 HHB HEC A 69 7.248 -9.524 -8.100 1.00 0.00 H new HETATM 0 HHA HEC A 69 3.878 -10.618 -2.672 1.00 0.00 H new HETATM 0 H2D HEC A 69 1.868 -12.608 1.384 1.00 0.00 H new HETATM 0 H2A HEC A 69 2.961 -12.821 -7.385 1.00 0.00 H new HETATM 1074 FE HEC A 70 -1.518 3.006 -2.598 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.943 4.468 -4.572 1.00 0.00 C HETATM 1076 CHB HEC A 70 -3.911 1.140 -0.934 1.00 0.00 C HETATM 1077 CHC HEC A 70 0.994 1.463 -0.721 1.00 0.00 C HETATM 1078 CHD HEC A 70 0.966 4.914 -4.174 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.579 2.897 -2.666 1.00 0.00 N HETATM 1080 C1A HEC A 70 -4.356 3.583 -3.564 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.726 3.209 -3.307 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.722 2.258 -2.313 1.00 0.00 C HETATM 1083 C4A HEC A 70 -4.347 2.062 -1.900 1.00 0.00 C HETATM 1084 CMA HEC A 70 -6.948 1.501 -1.855 1.00 0.00 C HETATM 1085 CAA HEC A 70 -6.949 3.730 -4.021 1.00 0.00 C HETATM 1086 CBA HEC A 70 -7.282 2.968 -5.303 1.00 0.00 C HETATM 1087 CGA HEC A 70 -8.454 3.639 -6.000 1.00 0.00 C HETATM 1088 O1A HEC A 70 -8.184 4.399 -6.954 1.00 0.00 O HETATM 1089 O2A HEC A 70 -9.592 3.416 -5.532 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.464 1.580 -1.089 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.564 0.957 -0.582 1.00 0.00 C HETATM 1092 C2B HEC A 70 -2.103 0.016 0.414 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.734 0.139 0.524 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.332 1.115 -0.467 1.00 0.00 C HETATM 1095 CMB HEC A 70 -2.988 -0.932 1.176 1.00 0.00 C HETATM 1096 CAB HEC A 70 0.206 -0.732 1.357 1.00 0.00 C HETATM 1097 CBB HEC A 70 0.201 -2.188 0.873 1.00 0.00 C HETATM 1098 NC HEC A 70 0.613 3.130 -2.499 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.393 2.386 -1.674 1.00 0.00 C HETATM 1100 C2C HEC A 70 2.777 2.699 -1.948 1.00 0.00 C HETATM 1101 C3C HEC A 70 2.782 3.736 -2.867 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.394 3.975 -3.231 1.00 0.00 C HETATM 1103 CMC HEC A 70 3.961 1.987 -1.316 1.00 0.00 C HETATM 1104 CAC HEC A 70 3.983 4.478 -3.465 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.373 3.832 -3.378 1.00 0.00 C HETATM 1106 ND HEC A 70 -1.495 4.445 -4.089 1.00 0.00 N HETATM 1107 C1D HEC A 70 -0.372 5.065 -4.573 1.00 0.00 C HETATM 1108 C2D HEC A 70 -0.804 5.933 -5.642 1.00 0.00 C HETATM 1109 C3D HEC A 70 -2.152 5.726 -5.827 1.00 0.00 C HETATM 1110 C4D HEC A 70 -2.608 4.853 -4.771 1.00 0.00 C HETATM 1111 CMD HEC A 70 0.077 6.820 -6.486 1.00 0.00 C HETATM 1112 CAD HEC A 70 -2.929 6.102 -7.063 1.00 0.00 C HETATM 1113 CBD HEC A 70 -3.625 7.462 -7.033 1.00 0.00 C HETATM 1114 CGD HEC A 70 -4.135 7.817 -8.426 1.00 0.00 C HETATM 1115 O1D HEC A 70 -4.483 6.870 -9.169 1.00 0.00 O HETATM 1116 O2D HEC A 70 -4.130 9.023 -8.743 1.00 0.00 O HETATM 0 HMD3 HEC A 70 0.592 7.536 -5.846 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 0.811 6.209 -7.012 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 -0.535 7.356 -7.211 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 3.921 2.106 -0.233 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 3.924 0.927 -1.566 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 4.888 2.417 -1.694 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.726 -0.365 1.743 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.499 -1.594 0.477 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.382 -1.525 1.860 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.692 2.205 -1.483 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -7.364 0.942 -2.693 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.672 0.810 -1.059 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -4.455 7.439 -6.327 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -2.931 8.227 -6.685 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 5.639 3.680 -2.332 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.361 2.871 -3.893 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 6.108 4.486 -3.847 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -0.807 -2.595 0.953 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 0.526 -2.227 -0.167 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 0.880 -2.778 1.488 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -6.415 2.949 -5.963 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -7.528 1.932 -5.070 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -2.249 6.084 -7.914 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -3.683 5.335 -7.241 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -7.803 3.678 -3.346 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -6.797 4.782 -4.263 1.00 0.00 H new HETATM 0 HHD HEC A 70 1.714 5.566 -4.625 1.00 0.00 H new HETATM 0 HHC HEC A 70 1.769 0.976 -0.130 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.661 0.532 -0.429 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.702 4.879 -5.238 1.00 0.00 H new HETATM 0 H2D HEC A 70 -4.440 9.120 -9.668 1.00 0.00 H new HETATM 0 H2A HEC A 70 -10.258 3.935 -6.030 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.803 1.373 8.116 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.879 -1.944 9.122 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.572 2.361 10.905 1.00 0.00 C HETATM 1152 CHC HEC A 71 -4.491 4.674 7.100 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.418 0.387 5.021 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.595 0.382 9.723 1.00 0.00 N HETATM 1155 C1A HEC A 71 -5.476 -0.968 9.945 1.00 0.00 C HETATM 1156 C2A HEC A 71 -6.108 -1.238 11.218 1.00 0.00 C HETATM 1157 C3A HEC A 71 -6.547 -0.037 11.732 1.00 0.00 C HETATM 1158 C4A HEC A 71 -6.271 0.991 10.752 1.00 0.00 C HETATM 1159 CMA HEC A 71 -7.095 0.161 13.127 1.00 0.00 C HETATM 1160 CAA HEC A 71 -6.235 -2.588 11.898 1.00 0.00 C HETATM 1161 CBA HEC A 71 -7.507 -3.356 11.520 1.00 0.00 C HETATM 1162 CGA HEC A 71 -8.771 -2.688 12.049 1.00 0.00 C HETATM 1163 O1A HEC A 71 -8.904 -2.607 13.288 1.00 0.00 O HETATM 1164 O2A HEC A 71 -9.596 -2.272 11.210 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.418 3.198 8.867 1.00 0.00 N HETATM 1166 C1B HEC A 71 -6.132 3.362 10.018 1.00 0.00 C HETATM 1167 C2B HEC A 71 -6.314 4.787 10.211 1.00 0.00 C HETATM 1168 C3B HEC A 71 -5.684 5.434 9.164 1.00 0.00 C HETATM 1169 C4B HEC A 71 -5.142 4.409 8.304 1.00 0.00 C HETATM 1170 CMB HEC A 71 -7.047 5.435 11.359 1.00 0.00 C HETATM 1171 CAB HEC A 71 -5.527 6.930 8.932 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.324 7.530 9.659 1.00 0.00 C HETATM 1173 NC HEC A 71 -4.077 2.363 6.372 1.00 0.00 N HETATM 1174 C1C HEC A 71 -4.084 3.709 6.203 1.00 0.00 C HETATM 1175 C2C HEC A 71 -3.614 4.006 4.871 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.420 2.801 4.240 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.620 1.757 5.231 1.00 0.00 C HETATM 1178 CMC HEC A 71 -3.462 5.370 4.226 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.122 2.638 2.759 1.00 0.00 C HETATM 1180 CBC HEC A 71 -1.968 3.518 2.276 1.00 0.00 C HETATM 1181 ND HEC A 71 -4.158 -0.443 7.266 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.644 -0.590 6.003 1.00 0.00 C HETATM 1183 C2D HEC A 71 -3.408 -2.000 5.804 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.763 -2.655 6.962 1.00 0.00 C HETATM 1185 C4D HEC A 71 -4.291 -1.665 7.876 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.946 -2.650 4.522 1.00 0.00 C HETATM 1187 CAD HEC A 71 -3.692 -4.155 7.149 1.00 0.00 C HETATM 1188 CBD HEC A 71 -4.808 -4.904 6.412 1.00 0.00 C HETATM 1189 CGD HEC A 71 -4.302 -6.216 5.831 1.00 0.00 C HETATM 1190 O1D HEC A 71 -3.927 -6.189 4.639 1.00 0.00 O HETATM 1191 O2D HEC A 71 -4.286 -7.205 6.593 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.671 -2.453 3.732 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.977 -2.241 4.235 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.855 -3.726 4.672 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -4.431 5.868 4.196 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -2.763 5.971 4.807 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.083 5.252 3.211 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -8.082 5.094 11.369 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -6.566 5.162 12.298 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -7.023 6.518 11.241 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -7.978 -0.463 13.263 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -6.337 -0.118 13.859 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -7.366 1.208 13.266 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -5.632 -5.101 7.098 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -5.203 -4.278 5.612 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -2.213 4.566 2.449 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -1.061 3.262 2.824 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -1.807 3.354 1.211 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -4.432 7.374 10.732 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -3.411 7.046 9.312 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -4.270 8.599 9.452 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -7.570 -3.437 10.435 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -7.445 -4.371 11.912 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.726 -4.514 6.795 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -3.748 -4.386 8.213 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -5.366 -3.195 11.644 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -6.217 -2.443 12.978 1.00 0.00 H new HETATM 0 HHD HEC A 71 -3.066 0.062 4.042 1.00 0.00 H new HETATM 0 HHC HEC A 71 -4.290 5.716 6.851 1.00 0.00 H new HETATM 0 HHB HEC A 71 -7.180 2.662 11.758 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.873 -2.976 9.472 1.00 0.00 H new HETATM 0 H2D HEC A 71 -4.162 -8.022 6.066 1.00 0.00 H new HETATM 0 H2A HEC A 71 -9.146 -1.673 10.578 1.00 0.00 H new