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 57 ASN : amide:sc= -0.145 K(o=0.92,f=-7.2!) USER MOD Set 1.2: A 70 HEC O2D : rot -110:sc= 1.07 USER MOD Set 2.1: A 55 SER OG : rot 180:sc= 0.0806 USER MOD Set 2.2: A 56 ASN : amide:sc=0.000812 X(o=0.081,f=-0.083) USER MOD Set 3.1: A 5 THR OG1 : rot 180:sc= 0.851 USER MOD Set 3.2: A 14 THR OG1 : rot -71:sc= 0.983 USER MOD Set 4.1: A 1 ALA N :NH3+ -161:sc= 1.24 (180deg=0) USER MOD Set 4.2: A 69 HEC O2A : rot -70:sc= 1.12 USER MOD Single : A 6 TYR OH : rot -171:sc= 1.15 USER MOD Single : A 8 ASN : amide:sc= -0.223 X(o=-0.22,f=-0.51) USER MOD Single : A 9 LYS NZ :NH3+ 179:sc= 1.23 (180deg=1.16) USER MOD Single : A 10 LYS NZ :NH3+ -130:sc= -0.302 (180deg=-1.32) USER MOD Single : A 12 ASN : amide:sc= -0.274 K(o=-0.27,f=-5.2!) USER MOD Single : A 18 LYS NZ :NH3+ 130:sc= 2.02 (180deg=-1.69) USER MOD Single : A 23 LYS NZ :NH3+ -166:sc= -0.0119 (180deg=-0.186) USER MOD Single : A 33 THR OG1 : rot 82:sc= 0.337 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 1.18 (180deg=1.18) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 72:sc= 0.459 USER MOD Single : A 46 LYS NZ :NH3+ 142:sc= 0.226 (180deg=-0.119) USER MOD Single : A 50 LYS NZ :NH3+ -167:sc= -0.259 (180deg=-0.714) USER MOD Single : A 51 THR OG1 : rot 157:sc= 1.25 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot -51:sc= 0.668 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 HEC O2D : rot 165:sc= 0 USER MOD Single : A 70 HEC O2A : rot 166:sc= 0 USER MOD Single : A 71 HEC O2A : rot -57:sc= 0.585 USER MOD Single : A 71 HEC O2D : rot 168:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.579 -10.489 -6.230 1.00 0.00 N ATOM 2 CA ALA A 1 -0.251 -11.191 -7.223 1.00 0.00 C ATOM 3 C ALA A 1 -0.596 -10.202 -8.336 1.00 0.00 C ATOM 4 O ALA A 1 0.325 -9.662 -8.945 1.00 0.00 O ATOM 5 CB ALA A 1 -1.483 -11.831 -6.566 1.00 0.00 C ATOM 0 H1 ALA A 1 1.088 -11.185 -5.648 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.265 -9.880 -6.719 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.029 -9.906 -5.620 1.00 0.00 H new ATOM 0 HA ALA A 1 0.296 -12.024 -7.664 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.076 -12.342 -7.325 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.161 -12.550 -5.812 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.087 -11.056 -6.094 1.00 0.00 H new ATOM 13 N ASP A 2 -1.877 -9.919 -8.561 1.00 0.00 N ATOM 14 CA ASP A 2 -2.403 -8.926 -9.486 1.00 0.00 C ATOM 15 C ASP A 2 -3.273 -7.916 -8.721 1.00 0.00 C ATOM 16 O ASP A 2 -3.089 -6.705 -8.841 1.00 0.00 O ATOM 17 CB ASP A 2 -3.199 -9.650 -10.584 1.00 0.00 C ATOM 18 CG ASP A 2 -4.334 -10.530 -10.058 1.00 0.00 C ATOM 19 OD1 ASP A 2 -4.253 -10.914 -8.865 1.00 0.00 O ATOM 20 OD2 ASP A 2 -5.254 -10.797 -10.855 1.00 0.00 O ATOM 0 H ASP A 2 -2.622 -10.412 -8.068 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.592 -8.369 -9.956 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.615 -8.908 -11.265 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.515 -10.268 -11.166 1.00 0.00 H new ATOM 25 N VAL A 3 -4.192 -8.420 -7.908 1.00 0.00 N ATOM 26 CA VAL A 3 -5.120 -7.683 -7.066 1.00 0.00 C ATOM 27 C VAL A 3 -5.248 -8.463 -5.758 1.00 0.00 C ATOM 28 O VAL A 3 -5.283 -9.692 -5.783 1.00 0.00 O ATOM 29 CB VAL A 3 -6.483 -7.562 -7.777 1.00 0.00 C ATOM 30 CG1 VAL A 3 -7.525 -6.873 -6.885 1.00 0.00 C ATOM 31 CG2 VAL A 3 -6.363 -6.772 -9.088 1.00 0.00 C ATOM 0 H VAL A 3 -4.316 -9.428 -7.814 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.765 -6.672 -6.867 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.809 -8.579 -7.993 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.473 -6.805 -7.419 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.663 -7.453 -5.972 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.180 -5.871 -6.630 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.342 -6.705 -9.564 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.994 -5.769 -8.876 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.668 -7.280 -9.757 1.00 0.00 H new ATOM 41 N VAL A 4 -5.305 -7.771 -4.617 1.00 0.00 N ATOM 42 CA VAL A 4 -5.550 -8.385 -3.315 1.00 0.00 C ATOM 43 C VAL A 4 -6.499 -7.458 -2.552 1.00 0.00 C ATOM 44 O VAL A 4 -6.415 -6.245 -2.711 1.00 0.00 O ATOM 45 CB VAL A 4 -4.210 -8.608 -2.581 1.00 0.00 C ATOM 46 CG1 VAL A 4 -4.406 -9.012 -1.113 1.00 0.00 C ATOM 47 CG2 VAL A 4 -3.364 -9.684 -3.274 1.00 0.00 C ATOM 0 H VAL A 4 -5.181 -6.760 -4.574 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.013 -9.368 -3.407 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.691 -7.650 -2.615 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.433 -9.157 -0.642 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.949 -8.226 -0.589 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.974 -9.941 -1.064 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.428 -9.816 -2.732 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.912 -10.626 -3.286 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.150 -9.376 -4.297 1.00 0.00 H new ATOM 57 N THR A 5 -7.391 -8.001 -1.725 1.00 0.00 N ATOM 58 CA THR A 5 -8.273 -7.209 -0.879 1.00 0.00 C ATOM 59 C THR A 5 -8.301 -7.856 0.497 1.00 0.00 C ATOM 60 O THR A 5 -8.304 -9.082 0.596 1.00 0.00 O ATOM 61 CB THR A 5 -9.673 -7.104 -1.510 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.604 -6.396 -2.732 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.687 -6.394 -0.606 1.00 0.00 C ATOM 0 H THR A 5 -7.520 -9.008 -1.625 1.00 0.00 H new ATOM 0 HA THR A 5 -7.907 -6.187 -0.781 1.00 0.00 H new ATOM 0 HB THR A 5 -10.012 -8.128 -1.665 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.499 -6.336 -3.126 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.654 -6.352 -1.107 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.787 -6.943 0.330 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.342 -5.381 -0.397 1.00 0.00 H new ATOM 71 N TYR A 6 -8.315 -7.027 1.540 1.00 0.00 N ATOM 72 CA TYR A 6 -8.427 -7.438 2.923 1.00 0.00 C ATOM 73 C TYR A 6 -9.523 -6.563 3.533 1.00 0.00 C ATOM 74 O TYR A 6 -9.449 -5.333 3.466 1.00 0.00 O ATOM 75 CB TYR A 6 -7.071 -7.253 3.622 1.00 0.00 C ATOM 76 CG TYR A 6 -5.912 -8.069 3.051 1.00 0.00 C ATOM 77 CD1 TYR A 6 -5.997 -9.471 2.960 1.00 0.00 C ATOM 78 CD2 TYR A 6 -4.711 -7.432 2.681 1.00 0.00 C ATOM 79 CE1 TYR A 6 -4.889 -10.222 2.522 1.00 0.00 C ATOM 80 CE2 TYR A 6 -3.595 -8.185 2.265 1.00 0.00 C ATOM 81 CZ TYR A 6 -3.675 -9.586 2.209 1.00 0.00 C ATOM 82 OH TYR A 6 -2.605 -10.344 1.822 1.00 0.00 O ATOM 0 H TYR A 6 -8.246 -6.015 1.432 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.689 -8.490 3.033 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.803 -6.197 3.580 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -7.188 -7.510 4.675 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -6.915 -9.973 3.227 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.645 -6.355 2.717 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.973 -11.294 2.426 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.678 -7.685 1.989 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.805 -9.780 1.773 1.00 0.00 H new ATOM 92 N GLU A 7 -10.581 -7.173 4.069 1.00 0.00 N ATOM 93 CA GLU A 7 -11.578 -6.418 4.808 1.00 0.00 C ATOM 94 C GLU A 7 -10.965 -5.974 6.141 1.00 0.00 C ATOM 95 O GLU A 7 -9.973 -6.560 6.578 1.00 0.00 O ATOM 96 CB GLU A 7 -12.871 -7.236 4.939 1.00 0.00 C ATOM 97 CG GLU A 7 -12.728 -8.514 5.781 1.00 0.00 C ATOM 98 CD GLU A 7 -13.384 -8.360 7.151 1.00 0.00 C ATOM 99 OE1 GLU A 7 -13.047 -7.369 7.837 1.00 0.00 O ATOM 100 OE2 GLU A 7 -14.231 -9.219 7.473 1.00 0.00 O ATOM 0 H GLU A 7 -10.763 -8.174 4.004 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.868 -5.511 4.278 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -13.642 -6.606 5.383 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -13.217 -7.509 3.942 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.182 -9.352 5.252 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.672 -8.751 5.907 1.00 0.00 H new ATOM 107 N ASN A 8 -11.495 -4.918 6.767 1.00 0.00 N ATOM 108 CA ASN A 8 -11.089 -4.586 8.129 1.00 0.00 C ATOM 109 C ASN A 8 -12.263 -3.980 8.880 1.00 0.00 C ATOM 110 O ASN A 8 -13.208 -3.473 8.277 1.00 0.00 O ATOM 111 CB ASN A 8 -9.909 -3.602 8.216 1.00 0.00 C ATOM 112 CG ASN A 8 -8.769 -3.796 7.227 1.00 0.00 C ATOM 113 OD1 ASN A 8 -7.772 -4.443 7.525 1.00 0.00 O ATOM 114 ND2 ASN A 8 -8.860 -3.145 6.073 1.00 0.00 N ATOM 0 H ASN A 8 -12.191 -4.293 6.360 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.760 -5.526 8.572 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -10.300 -2.593 8.087 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.496 -3.658 9.223 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.087 -3.176 5.408 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -9.703 -2.614 5.852 1.00 0.00 H new ATOM 121 N LYS A 9 -12.156 -3.951 10.210 1.00 0.00 N ATOM 122 CA LYS A 9 -13.169 -3.376 11.075 1.00 0.00 C ATOM 123 C LYS A 9 -13.251 -1.862 10.834 1.00 0.00 C ATOM 124 O LYS A 9 -14.339 -1.282 10.852 1.00 0.00 O ATOM 125 CB LYS A 9 -12.839 -3.736 12.537 1.00 0.00 C ATOM 126 CG LYS A 9 -14.052 -3.953 13.459 1.00 0.00 C ATOM 127 CD LYS A 9 -14.929 -2.706 13.647 1.00 0.00 C ATOM 128 CE LYS A 9 -16.185 -2.741 12.755 1.00 0.00 C ATOM 129 NZ LYS A 9 -16.565 -1.397 12.284 1.00 0.00 N ATOM 0 H LYS A 9 -11.355 -4.331 10.714 1.00 0.00 H new ATOM 0 HA LYS A 9 -14.154 -3.785 10.851 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -12.235 -4.643 12.541 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -12.223 -2.941 12.958 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -14.665 -4.757 13.052 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -13.698 -4.285 14.435 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -15.229 -2.629 14.692 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -14.346 -1.815 13.416 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -16.002 -3.388 11.897 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -17.014 -3.178 13.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -17.404 -1.467 11.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -16.781 -0.791 13.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -15.778 -0.983 11.744 1.00 0.00 H new ATOM 143 N LYS A 10 -12.105 -1.203 10.631 1.00 0.00 N ATOM 144 CA LYS A 10 -12.051 0.224 10.357 1.00 0.00 C ATOM 145 C LYS A 10 -12.717 0.576 9.035 1.00 0.00 C ATOM 146 O LYS A 10 -13.426 1.580 8.979 1.00 0.00 O ATOM 147 CB LYS A 10 -10.602 0.723 10.327 1.00 0.00 C ATOM 148 CG LYS A 10 -9.987 0.774 11.724 1.00 0.00 C ATOM 149 CD LYS A 10 -10.035 2.163 12.385 1.00 0.00 C ATOM 150 CE LYS A 10 -11.447 2.710 12.658 1.00 0.00 C ATOM 151 NZ LYS A 10 -12.082 3.324 11.467 1.00 0.00 N ATOM 0 H LYS A 10 -11.190 -1.652 10.654 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.594 0.714 11.165 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -10.006 0.068 9.692 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.570 1.717 9.880 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.507 0.061 12.364 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.948 0.449 11.663 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.492 2.118 13.329 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.506 2.870 11.746 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.079 1.899 13.020 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.393 3.452 13.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.450 4.264 11.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.378 3.418 10.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.864 2.721 11.141 1.00 0.00 H new ATOM 165 N GLY A 11 -12.411 -0.198 7.995 1.00 0.00 N ATOM 166 CA GLY A 11 -12.816 0.017 6.619 1.00 0.00 C ATOM 167 C GLY A 11 -11.952 -0.886 5.745 1.00 0.00 C ATOM 168 O GLY A 11 -10.811 -1.185 6.106 1.00 0.00 O ATOM 0 H GLY A 11 -11.842 -1.037 8.103 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.872 -0.218 6.488 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.685 1.062 6.339 1.00 0.00 H new ATOM 172 N ASN A 12 -12.497 -1.358 4.627 1.00 0.00 N ATOM 173 CA ASN A 12 -11.888 -2.422 3.834 1.00 0.00 C ATOM 174 C ASN A 12 -10.809 -1.834 2.939 1.00 0.00 C ATOM 175 O ASN A 12 -10.978 -0.714 2.457 1.00 0.00 O ATOM 176 CB ASN A 12 -12.961 -3.142 3.007 1.00 0.00 C ATOM 177 CG ASN A 12 -13.913 -3.954 3.883 1.00 0.00 C ATOM 178 OD1 ASN A 12 -13.746 -4.034 5.097 1.00 0.00 O ATOM 179 ND2 ASN A 12 -14.908 -4.590 3.273 1.00 0.00 N ATOM 0 H ASN A 12 -13.377 -1.012 4.244 1.00 0.00 H new ATOM 0 HA ASN A 12 -11.427 -3.154 4.497 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -13.531 -2.409 2.436 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.480 -3.803 2.286 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -15.556 -5.162 3.815 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -15.024 -4.506 2.263 1.00 0.00 H new ATOM 186 N VAL A 13 -9.713 -2.575 2.736 1.00 0.00 N ATOM 187 CA VAL A 13 -8.581 -2.117 1.946 1.00 0.00 C ATOM 188 C VAL A 13 -8.375 -3.038 0.745 1.00 0.00 C ATOM 189 O VAL A 13 -8.282 -4.256 0.898 1.00 0.00 O ATOM 190 CB VAL A 13 -7.335 -1.976 2.841 1.00 0.00 C ATOM 191 CG1 VAL A 13 -6.733 -3.309 3.301 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.240 -1.187 2.126 1.00 0.00 C ATOM 0 H VAL A 13 -9.593 -3.512 3.120 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.779 -1.125 1.540 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.691 -1.450 3.727 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.861 -3.118 3.926 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.475 -3.865 3.874 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.435 -3.893 2.430 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.370 -1.100 2.777 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.957 -1.705 1.210 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.610 -0.192 1.880 1.00 0.00 H new ATOM 202 N THR A 14 -8.290 -2.448 -0.450 1.00 0.00 N ATOM 203 CA THR A 14 -7.841 -3.129 -1.652 1.00 0.00 C ATOM 204 C THR A 14 -6.414 -2.673 -1.944 1.00 0.00 C ATOM 205 O THR A 14 -6.097 -1.487 -1.870 1.00 0.00 O ATOM 206 CB THR A 14 -8.819 -2.899 -2.811 1.00 0.00 C ATOM 207 OG1 THR A 14 -10.011 -3.600 -2.510 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.288 -3.431 -4.147 1.00 0.00 C ATOM 0 H THR A 14 -8.536 -1.470 -0.605 1.00 0.00 H new ATOM 0 HA THR A 14 -7.827 -4.210 -1.511 1.00 0.00 H new ATOM 0 HB THR A 14 -8.972 -1.825 -2.916 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.854 -4.564 -2.593 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.021 -3.241 -4.931 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.354 -2.927 -4.394 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.112 -4.504 -4.067 1.00 0.00 H new ATOM 216 N PHE A 15 -5.560 -3.648 -2.235 1.00 0.00 N ATOM 217 CA PHE A 15 -4.222 -3.492 -2.756 1.00 0.00 C ATOM 218 C PHE A 15 -4.352 -3.807 -4.237 1.00 0.00 C ATOM 219 O PHE A 15 -4.854 -4.882 -4.575 1.00 0.00 O ATOM 220 CB PHE A 15 -3.296 -4.571 -2.173 1.00 0.00 C ATOM 221 CG PHE A 15 -2.853 -4.487 -0.726 1.00 0.00 C ATOM 222 CD1 PHE A 15 -3.743 -4.109 0.298 1.00 0.00 C ATOM 223 CD2 PHE A 15 -1.619 -5.073 -0.384 1.00 0.00 C ATOM 224 CE1 PHE A 15 -3.361 -4.229 1.643 1.00 0.00 C ATOM 225 CE2 PHE A 15 -1.265 -5.247 0.962 1.00 0.00 C ATOM 226 CZ PHE A 15 -2.127 -4.804 1.976 1.00 0.00 C ATOM 0 H PHE A 15 -5.807 -4.629 -2.102 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.824 -2.503 -2.528 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.794 -5.532 -2.304 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.396 -4.592 -2.787 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.721 -3.726 0.048 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.941 -5.390 -1.163 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.020 -3.877 2.423 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.329 -5.722 1.218 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.840 -4.906 3.012 1.00 0.00 H new ATOM 236 N ASP A 16 -3.832 -2.952 -5.114 1.00 0.00 N ATOM 237 CA ASP A 16 -3.536 -3.452 -6.436 1.00 0.00 C ATOM 238 C ASP A 16 -2.108 -3.939 -6.334 1.00 0.00 C ATOM 239 O ASP A 16 -1.339 -3.454 -5.501 1.00 0.00 O ATOM 240 CB ASP A 16 -3.619 -2.373 -7.504 1.00 0.00 C ATOM 241 CG ASP A 16 -4.913 -1.587 -7.475 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.954 -2.179 -7.825 1.00 0.00 O ATOM 243 OD2 ASP A 16 -4.804 -0.395 -7.116 1.00 0.00 O ATOM 0 H ASP A 16 -3.620 -1.969 -4.943 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.252 -4.220 -6.729 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.783 -1.685 -7.378 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.507 -2.835 -8.485 1.00 0.00 H new ATOM 248 N HIS A 17 -1.747 -4.860 -7.209 1.00 0.00 N ATOM 249 CA HIS A 17 -0.368 -5.227 -7.414 1.00 0.00 C ATOM 250 C HIS A 17 -0.035 -4.870 -8.857 1.00 0.00 C ATOM 251 O HIS A 17 0.810 -4.018 -9.130 1.00 0.00 O ATOM 252 CB HIS A 17 -0.232 -6.714 -7.069 1.00 0.00 C ATOM 253 CG HIS A 17 1.190 -7.150 -6.913 1.00 0.00 C ATOM 254 ND1 HIS A 17 1.908 -7.888 -7.819 1.00 0.00 N ATOM 255 CD2 HIS A 17 2.038 -6.752 -5.921 1.00 0.00 C ATOM 256 CE1 HIS A 17 3.168 -7.952 -7.374 1.00 0.00 C ATOM 257 NE2 HIS A 17 3.300 -7.253 -6.235 1.00 0.00 N ATOM 0 H HIS A 17 -2.406 -5.372 -7.795 1.00 0.00 H new ATOM 0 HA HIS A 17 0.343 -4.700 -6.779 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.772 -6.918 -6.144 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.704 -7.308 -7.852 1.00 0.00 H new ATOM 0 HD1 HIS A 17 1.548 -8.310 -8.675 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.780 -6.160 -5.055 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.967 -8.490 -7.862 1.00 0.00 H new ATOM 265 N LYS A 18 -0.787 -5.467 -9.781 1.00 0.00 N ATOM 266 CA LYS A 18 -0.624 -5.264 -11.205 1.00 0.00 C ATOM 267 C LYS A 18 -0.998 -3.840 -11.580 1.00 0.00 C ATOM 268 O LYS A 18 -0.268 -3.229 -12.357 1.00 0.00 O ATOM 269 CB LYS A 18 -1.450 -6.305 -11.987 1.00 0.00 C ATOM 270 CG LYS A 18 -1.487 -6.082 -13.509 1.00 0.00 C ATOM 271 CD LYS A 18 -0.100 -6.277 -14.147 1.00 0.00 C ATOM 272 CE LYS A 18 0.178 -5.325 -15.317 1.00 0.00 C ATOM 273 NZ LYS A 18 0.045 -3.903 -14.937 1.00 0.00 N ATOM 0 H LYS A 18 -1.539 -6.116 -9.548 1.00 0.00 H new ATOM 0 HA LYS A 18 0.423 -5.407 -11.474 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.043 -7.296 -11.788 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.472 -6.298 -11.607 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.196 -6.775 -13.961 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.847 -5.075 -13.721 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.665 -6.134 -13.384 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.012 -7.305 -14.498 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.185 -5.504 -15.695 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.512 -5.546 -16.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.888 -3.380 -15.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.800 -3.500 -15.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.047 -3.827 -13.904 1.00 0.00 H new ATOM 287 N ALA A 19 -2.131 -3.335 -11.082 1.00 0.00 N ATOM 288 CA ALA A 19 -2.588 -1.998 -11.436 1.00 0.00 C ATOM 289 C ALA A 19 -1.779 -0.928 -10.701 1.00 0.00 C ATOM 290 O ALA A 19 -1.415 0.069 -11.320 1.00 0.00 O ATOM 291 CB ALA A 19 -4.099 -1.845 -11.234 1.00 0.00 C ATOM 0 H ALA A 19 -2.743 -3.834 -10.436 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.409 -1.850 -12.501 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.402 -0.835 -11.508 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.625 -2.565 -11.861 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.346 -2.027 -10.188 1.00 0.00 H new ATOM 297 N HIS A 20 -1.431 -1.133 -9.417 1.00 0.00 N ATOM 298 CA HIS A 20 -0.628 -0.125 -8.704 1.00 0.00 C ATOM 299 C HIS A 20 0.689 0.022 -9.480 1.00 0.00 C ATOM 300 O HIS A 20 1.106 1.135 -9.804 1.00 0.00 O ATOM 301 CB HIS A 20 -0.402 -0.438 -7.198 1.00 0.00 C ATOM 302 CG HIS A 20 -1.158 0.416 -6.175 1.00 0.00 C ATOM 303 ND1 HIS A 20 -2.525 0.494 -6.042 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.629 1.187 -5.154 1.00 0.00 C ATOM 305 CE1 HIS A 20 -2.792 1.273 -4.987 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.674 1.751 -4.398 1.00 0.00 N ATOM 0 H HIS A 20 -1.682 -1.956 -8.869 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.174 0.818 -8.679 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.669 -1.481 -7.028 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.664 -0.344 -6.992 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -3.213 0.039 -6.641 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.424 1.333 -4.966 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.792 1.495 -4.644 1.00 0.00 H new ATOM 314 N ALA A 21 1.311 -1.104 -9.856 1.00 0.00 N ATOM 315 CA ALA A 21 2.520 -1.108 -10.670 1.00 0.00 C ATOM 316 C ALA A 21 2.457 -0.177 -11.893 1.00 0.00 C ATOM 317 O ALA A 21 3.488 0.376 -12.265 1.00 0.00 O ATOM 318 CB ALA A 21 2.880 -2.541 -11.070 1.00 0.00 C ATOM 0 H ALA A 21 0.984 -2.036 -9.600 1.00 0.00 H new ATOM 0 HA ALA A 21 3.315 -0.697 -10.047 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.785 -2.533 -11.678 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.051 -3.137 -10.173 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.061 -2.975 -11.644 1.00 0.00 H new ATOM 324 N GLU A 22 1.288 0.034 -12.511 1.00 0.00 N ATOM 325 CA GLU A 22 1.164 0.886 -13.699 1.00 0.00 C ATOM 326 C GLU A 22 1.357 2.377 -13.408 1.00 0.00 C ATOM 327 O GLU A 22 1.536 3.165 -14.336 1.00 0.00 O ATOM 328 CB GLU A 22 -0.183 0.664 -14.392 1.00 0.00 C ATOM 329 CG GLU A 22 -0.348 -0.819 -14.708 1.00 0.00 C ATOM 330 CD GLU A 22 -1.606 -1.133 -15.504 1.00 0.00 C ATOM 331 OE1 GLU A 22 -2.229 -0.186 -16.022 1.00 0.00 O ATOM 332 OE2 GLU A 22 -1.889 -2.350 -15.586 1.00 0.00 O ATOM 0 H GLU A 22 0.407 -0.378 -12.204 1.00 0.00 H new ATOM 0 HA GLU A 22 1.975 0.585 -14.362 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.996 1.004 -13.750 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.235 1.251 -15.309 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.522 -1.162 -15.268 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.368 -1.381 -13.774 1.00 0.00 H new ATOM 339 N LYS A 23 1.287 2.781 -12.139 1.00 0.00 N ATOM 340 CA LYS A 23 1.684 4.114 -11.709 1.00 0.00 C ATOM 341 C LYS A 23 3.021 4.035 -10.980 1.00 0.00 C ATOM 342 O LYS A 23 3.909 4.846 -11.224 1.00 0.00 O ATOM 343 CB LYS A 23 0.578 4.730 -10.837 1.00 0.00 C ATOM 344 CG LYS A 23 -0.555 5.281 -11.712 1.00 0.00 C ATOM 345 CD LYS A 23 -0.181 6.665 -12.275 1.00 0.00 C ATOM 346 CE LYS A 23 -1.066 7.081 -13.457 1.00 0.00 C ATOM 347 NZ LYS A 23 -0.832 6.238 -14.651 1.00 0.00 N ATOM 0 H LYS A 23 0.951 2.187 -11.381 1.00 0.00 H new ATOM 0 HA LYS A 23 1.817 4.766 -12.572 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.184 3.977 -10.154 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.994 5.530 -10.224 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.757 4.591 -12.532 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.471 5.356 -11.126 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.265 7.410 -11.483 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.862 6.654 -12.593 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.114 7.014 -13.166 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.871 8.124 -13.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.262 6.689 -15.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.191 6.130 -14.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.260 5.302 -14.504 1.00 0.00 H new ATOM 361 N LEU A 24 3.154 3.071 -10.071 1.00 0.00 N ATOM 362 CA LEU A 24 4.284 2.979 -9.176 1.00 0.00 C ATOM 363 C LEU A 24 5.561 2.483 -9.852 1.00 0.00 C ATOM 364 O LEU A 24 6.635 3.023 -9.601 1.00 0.00 O ATOM 365 CB LEU A 24 3.906 2.034 -8.037 1.00 0.00 C ATOM 366 CG LEU A 24 2.986 2.687 -7.005 1.00 0.00 C ATOM 367 CD1 LEU A 24 1.511 2.811 -7.379 1.00 0.00 C ATOM 368 CD2 LEU A 24 3.043 1.796 -5.772 1.00 0.00 C ATOM 0 H LEU A 24 2.467 2.328 -9.941 1.00 0.00 H new ATOM 0 HA LEU A 24 4.505 3.983 -8.815 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.414 1.153 -8.450 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.813 1.689 -7.541 1.00 0.00 H new ATOM 0 HG LEU A 24 3.345 3.709 -6.884 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.968 3.290 -6.564 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.414 3.413 -8.283 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.096 1.819 -7.558 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.403 2.211 -4.993 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.698 0.795 -6.030 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.069 1.743 -5.408 1.00 0.00 H new ATOM 380 N GLY A 25 5.472 1.403 -10.631 1.00 0.00 N ATOM 381 CA GLY A 25 6.607 0.540 -10.883 1.00 0.00 C ATOM 382 C GLY A 25 6.797 -0.410 -9.698 1.00 0.00 C ATOM 383 O GLY A 25 6.195 -0.248 -8.637 1.00 0.00 O ATOM 0 H GLY A 25 4.613 1.111 -11.098 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.448 -0.030 -11.798 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.506 1.138 -11.032 1.00 0.00 H new ATOM 387 N CYS A 26 7.615 -1.440 -9.904 1.00 0.00 N ATOM 388 CA CYS A 26 7.976 -2.409 -8.872 1.00 0.00 C ATOM 389 C CYS A 26 8.845 -1.723 -7.816 1.00 0.00 C ATOM 390 O CYS A 26 8.553 -1.766 -6.616 1.00 0.00 O ATOM 391 CB CYS A 26 8.700 -3.598 -9.472 1.00 0.00 C ATOM 392 SG CYS A 26 7.950 -4.254 -10.994 1.00 0.00 S ATOM 0 H CYS A 26 8.052 -1.627 -10.806 1.00 0.00 H new ATOM 0 HA CYS A 26 7.066 -2.782 -8.402 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.729 -3.310 -9.685 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.739 -4.395 -8.729 1.00 0.00 H new ATOM 397 N ASP A 27 9.909 -1.080 -8.311 1.00 0.00 N ATOM 398 CA ASP A 27 10.925 -0.344 -7.570 1.00 0.00 C ATOM 399 C ASP A 27 10.327 0.957 -7.022 1.00 0.00 C ATOM 400 O ASP A 27 10.667 2.060 -7.444 1.00 0.00 O ATOM 401 CB ASP A 27 12.108 -0.092 -8.517 1.00 0.00 C ATOM 402 CG ASP A 27 13.273 0.617 -7.838 1.00 0.00 C ATOM 403 OD1 ASP A 27 13.451 0.393 -6.623 1.00 0.00 O ATOM 404 OD2 ASP A 27 13.998 1.330 -8.566 1.00 0.00 O ATOM 0 H ASP A 27 10.090 -1.063 -9.315 1.00 0.00 H new ATOM 0 HA ASP A 27 11.280 -0.912 -6.710 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.454 -1.044 -8.919 1.00 0.00 H new ATOM 0 HB3 ASP A 27 11.769 0.506 -9.362 1.00 0.00 H new ATOM 409 N ALA A 28 9.355 0.803 -6.125 1.00 0.00 N ATOM 410 CA ALA A 28 8.605 1.877 -5.501 1.00 0.00 C ATOM 411 C ALA A 28 7.994 1.338 -4.211 1.00 0.00 C ATOM 412 O ALA A 28 8.116 1.960 -3.159 1.00 0.00 O ATOM 413 CB ALA A 28 7.529 2.372 -6.467 1.00 0.00 C ATOM 0 H ALA A 28 9.060 -0.119 -5.803 1.00 0.00 H new ATOM 0 HA ALA A 28 9.251 2.722 -5.263 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.964 3.179 -6.000 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.000 2.739 -7.379 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.854 1.552 -6.712 1.00 0.00 H new ATOM 419 N CYS A 29 7.358 0.164 -4.294 1.00 0.00 N ATOM 420 CA CYS A 29 6.995 -0.617 -3.120 1.00 0.00 C ATOM 421 C CYS A 29 8.172 -1.507 -2.722 1.00 0.00 C ATOM 422 O CYS A 29 8.509 -1.598 -1.543 1.00 0.00 O ATOM 423 CB CYS A 29 5.784 -1.467 -3.399 1.00 0.00 C ATOM 424 SG CYS A 29 4.287 -0.466 -3.616 1.00 0.00 S ATOM 0 H CYS A 29 7.084 -0.265 -5.178 1.00 0.00 H new ATOM 0 HA CYS A 29 6.755 0.064 -2.304 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.957 -2.060 -4.297 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.636 -2.168 -2.577 1.00 0.00 H new ATOM 429 N HIS A 30 8.773 -2.200 -3.697 1.00 0.00 N ATOM 430 CA HIS A 30 9.866 -3.127 -3.460 1.00 0.00 C ATOM 431 C HIS A 30 11.215 -2.432 -3.631 1.00 0.00 C ATOM 432 O HIS A 30 11.286 -1.291 -4.080 1.00 0.00 O ATOM 433 CB HIS A 30 9.748 -4.278 -4.459 1.00 0.00 C ATOM 434 CG HIS A 30 8.552 -5.162 -4.228 1.00 0.00 C ATOM 435 ND1 HIS A 30 8.463 -6.217 -3.343 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.416 -5.157 -4.984 1.00 0.00 C ATOM 437 CE1 HIS A 30 7.297 -6.839 -3.580 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.627 -6.233 -4.571 1.00 0.00 N ATOM 0 H HIS A 30 8.506 -2.126 -4.679 1.00 0.00 H new ATOM 0 HA HIS A 30 9.807 -3.501 -2.438 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.696 -3.868 -5.467 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.652 -4.885 -4.408 1.00 0.00 H new ATOM 0 HD1 HIS A 30 9.155 -6.476 -2.639 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.171 -4.449 -5.762 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.946 -7.709 -3.045 1.00 0.00 H new ATOM 446 N GLU A 31 12.278 -3.176 -3.319 1.00 0.00 N ATOM 447 CA GLU A 31 13.659 -2.876 -3.649 1.00 0.00 C ATOM 448 C GLU A 31 14.368 -4.223 -3.854 1.00 0.00 C ATOM 449 O GLU A 31 13.699 -5.257 -3.857 1.00 0.00 O ATOM 450 CB GLU A 31 14.271 -1.962 -2.569 1.00 0.00 C ATOM 451 CG GLU A 31 14.171 -2.488 -1.126 1.00 0.00 C ATOM 452 CD GLU A 31 15.120 -3.644 -0.841 1.00 0.00 C ATOM 453 OE1 GLU A 31 16.287 -3.533 -1.275 1.00 0.00 O ATOM 454 OE2 GLU A 31 14.660 -4.611 -0.201 1.00 0.00 O ATOM 0 H GLU A 31 12.186 -4.050 -2.801 1.00 0.00 H new ATOM 0 HA GLU A 31 13.767 -2.306 -4.572 1.00 0.00 H new ATOM 0 HB2 GLU A 31 15.322 -1.800 -2.807 1.00 0.00 H new ATOM 0 HB3 GLU A 31 13.780 -0.990 -2.618 1.00 0.00 H new ATOM 0 HG2 GLU A 31 14.383 -1.673 -0.434 1.00 0.00 H new ATOM 0 HG3 GLU A 31 13.148 -2.811 -0.934 1.00 0.00 H new ATOM 461 N GLY A 32 15.687 -4.187 -4.071 1.00 0.00 N ATOM 462 CA GLY A 32 16.652 -5.284 -4.167 1.00 0.00 C ATOM 463 C GLY A 32 16.131 -6.726 -4.097 1.00 0.00 C ATOM 464 O GLY A 32 16.579 -7.494 -3.248 1.00 0.00 O ATOM 0 H GLY A 32 16.154 -3.289 -4.197 1.00 0.00 H new ATOM 0 HA2 GLY A 32 17.190 -5.171 -5.108 1.00 0.00 H new ATOM 0 HA3 GLY A 32 17.381 -5.156 -3.367 1.00 0.00 H new ATOM 468 N THR A 33 15.297 -7.121 -5.068 1.00 0.00 N ATOM 469 CA THR A 33 14.622 -8.407 -5.239 1.00 0.00 C ATOM 470 C THR A 33 13.209 -8.302 -4.647 1.00 0.00 C ATOM 471 O THR A 33 13.064 -8.315 -3.426 1.00 0.00 O ATOM 472 CB THR A 33 15.384 -9.589 -4.625 1.00 0.00 C ATOM 473 OG1 THR A 33 16.747 -9.553 -4.990 1.00 0.00 O ATOM 474 CG2 THR A 33 14.802 -10.931 -5.079 1.00 0.00 C ATOM 0 H THR A 33 15.057 -6.482 -5.826 1.00 0.00 H new ATOM 0 HA THR A 33 14.577 -8.617 -6.308 1.00 0.00 H new ATOM 0 HB THR A 33 15.283 -9.498 -3.544 1.00 0.00 H new ATOM 0 HG1 THR A 33 17.226 -8.929 -4.405 1.00 0.00 H new ATOM 0 HG21 THR A 33 15.367 -11.745 -4.624 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.758 -10.998 -4.772 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.866 -11.007 -6.164 1.00 0.00 H new ATOM 482 N PRO A 34 12.153 -8.213 -5.475 1.00 0.00 N ATOM 483 CA PRO A 34 10.810 -7.928 -4.999 1.00 0.00 C ATOM 484 C PRO A 34 10.165 -9.172 -4.377 1.00 0.00 C ATOM 485 O PRO A 34 9.210 -9.726 -4.915 1.00 0.00 O ATOM 486 CB PRO A 34 10.061 -7.406 -6.230 1.00 0.00 C ATOM 487 CG PRO A 34 10.712 -8.179 -7.373 1.00 0.00 C ATOM 488 CD PRO A 34 12.175 -8.264 -6.930 1.00 0.00 C ATOM 0 HA PRO A 34 10.794 -7.190 -4.197 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.991 -7.603 -6.166 1.00 0.00 H new ATOM 0 HB3 PRO A 34 10.180 -6.329 -6.350 1.00 0.00 H new ATOM 0 HG2 PRO A 34 10.269 -9.167 -7.498 1.00 0.00 H new ATOM 0 HG3 PRO A 34 10.607 -7.659 -8.325 1.00 0.00 H new ATOM 0 HD2 PRO A 34 12.637 -9.186 -7.282 1.00 0.00 H new ATOM 0 HD3 PRO A 34 12.757 -7.439 -7.341 1.00 0.00 H new ATOM 496 N ALA A 35 10.678 -9.606 -3.226 1.00 0.00 N ATOM 497 CA ALA A 35 10.069 -10.658 -2.427 1.00 0.00 C ATOM 498 C ALA A 35 8.851 -10.108 -1.680 1.00 0.00 C ATOM 499 O ALA A 35 8.622 -8.900 -1.646 1.00 0.00 O ATOM 500 CB ALA A 35 11.111 -11.229 -1.462 1.00 0.00 C ATOM 0 H ALA A 35 11.536 -9.231 -2.822 1.00 0.00 H new ATOM 0 HA ALA A 35 9.724 -11.464 -3.074 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.657 -12.018 -0.862 1.00 0.00 H new ATOM 0 HB2 ALA A 35 11.946 -11.640 -2.030 1.00 0.00 H new ATOM 0 HB3 ALA A 35 11.473 -10.437 -0.807 1.00 0.00 H new ATOM 506 N LYS A 36 8.059 -11.003 -1.079 1.00 0.00 N ATOM 507 CA LYS A 36 6.848 -10.624 -0.365 1.00 0.00 C ATOM 508 C LYS A 36 7.151 -9.659 0.788 1.00 0.00 C ATOM 509 O LYS A 36 7.894 -9.998 1.709 1.00 0.00 O ATOM 510 CB LYS A 36 6.055 -11.869 0.059 1.00 0.00 C ATOM 511 CG LYS A 36 6.774 -12.757 1.087 1.00 0.00 C ATOM 512 CD LYS A 36 6.226 -12.563 2.509 1.00 0.00 C ATOM 513 CE LYS A 36 4.843 -13.212 2.684 1.00 0.00 C ATOM 514 NZ LYS A 36 4.286 -12.968 4.029 1.00 0.00 N ATOM 0 H LYS A 36 8.244 -12.006 -1.077 1.00 0.00 H new ATOM 0 HA LYS A 36 6.201 -10.067 -1.043 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.099 -11.552 0.476 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.835 -12.464 -0.827 1.00 0.00 H new ATOM 0 HG2 LYS A 36 6.667 -13.803 0.798 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.840 -12.531 1.077 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.923 -12.993 3.228 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.158 -11.498 2.730 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.160 -12.819 1.931 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.922 -14.286 2.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.353 -13.422 4.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.925 -13.366 4.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.187 -11.944 4.183 1.00 0.00 H new ATOM 528 N ILE A 37 6.577 -8.456 0.734 1.00 0.00 N ATOM 529 CA ILE A 37 6.747 -7.439 1.763 1.00 0.00 C ATOM 530 C ILE A 37 5.899 -7.827 2.984 1.00 0.00 C ATOM 531 O ILE A 37 4.847 -8.450 2.841 1.00 0.00 O ATOM 532 CB ILE A 37 6.370 -6.060 1.179 1.00 0.00 C ATOM 533 CG1 ILE A 37 7.302 -5.700 0.004 1.00 0.00 C ATOM 534 CG2 ILE A 37 6.439 -4.965 2.254 1.00 0.00 C ATOM 535 CD1 ILE A 37 6.814 -4.487 -0.796 1.00 0.00 C ATOM 0 H ILE A 37 5.975 -8.161 -0.035 1.00 0.00 H new ATOM 0 HA ILE A 37 7.784 -7.373 2.092 1.00 0.00 H new ATOM 0 HB ILE A 37 5.344 -6.121 0.816 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.301 -5.497 0.389 1.00 0.00 H new ATOM 0 HG13 ILE A 37 7.386 -6.558 -0.663 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.169 -4.005 1.814 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.745 -5.203 3.060 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.452 -4.909 2.652 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.511 -4.283 -1.609 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.827 -4.696 -1.208 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.757 -3.618 -0.141 1.00 0.00 H new ATOM 547 N ALA A 38 6.353 -7.472 4.190 1.00 0.00 N ATOM 548 CA ALA A 38 5.584 -7.668 5.414 1.00 0.00 C ATOM 549 C ALA A 38 4.455 -6.635 5.488 1.00 0.00 C ATOM 550 O ALA A 38 4.688 -5.448 5.272 1.00 0.00 O ATOM 551 CB ALA A 38 6.509 -7.550 6.628 1.00 0.00 C ATOM 0 H ALA A 38 7.265 -7.041 4.341 1.00 0.00 H new ATOM 0 HA ALA A 38 5.141 -8.664 5.411 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.932 -7.697 7.541 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.289 -8.309 6.566 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.966 -6.560 6.643 1.00 0.00 H new ATOM 557 N ILE A 39 3.233 -7.083 5.780 1.00 0.00 N ATOM 558 CA ILE A 39 2.029 -6.262 5.816 1.00 0.00 C ATOM 559 C ILE A 39 1.418 -6.251 7.220 1.00 0.00 C ATOM 560 O ILE A 39 1.802 -7.045 8.080 1.00 0.00 O ATOM 561 CB ILE A 39 1.092 -6.797 4.719 1.00 0.00 C ATOM 562 CG1 ILE A 39 1.620 -6.384 3.336 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.390 -6.437 4.862 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.610 -4.872 3.052 1.00 0.00 C ATOM 0 H ILE A 39 3.052 -8.061 6.005 1.00 0.00 H new ATOM 0 HA ILE A 39 2.240 -5.213 5.608 1.00 0.00 H new ATOM 0 HB ILE A 39 1.111 -7.880 4.838 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.642 -6.750 3.232 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.023 -6.884 2.573 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.951 -6.868 4.033 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.772 -6.833 5.803 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.504 -5.353 4.852 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.001 -4.687 2.052 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.589 -4.496 3.117 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.233 -4.360 3.786 1.00 0.00 H new ATOM 576 N ASP A 40 0.500 -5.301 7.441 1.00 0.00 N ATOM 577 CA ASP A 40 -0.117 -4.976 8.720 1.00 0.00 C ATOM 578 C ASP A 40 0.985 -4.556 9.704 1.00 0.00 C ATOM 579 O ASP A 40 2.038 -4.083 9.265 1.00 0.00 O ATOM 580 CB ASP A 40 -1.001 -6.159 9.164 1.00 0.00 C ATOM 581 CG ASP A 40 -1.907 -5.853 10.345 1.00 0.00 C ATOM 582 OD1 ASP A 40 -1.925 -4.678 10.766 1.00 0.00 O ATOM 583 OD2 ASP A 40 -2.434 -6.835 10.909 1.00 0.00 O ATOM 0 H ASP A 40 0.153 -4.710 6.686 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.793 -4.123 8.660 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -1.616 -6.474 8.321 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -0.359 -7.001 9.422 1.00 0.00 H new ATOM 588 N LYS A 41 0.741 -4.704 11.009 1.00 0.00 N ATOM 589 CA LYS A 41 1.713 -5.021 12.047 1.00 0.00 C ATOM 590 C LYS A 41 3.066 -4.337 11.820 1.00 0.00 C ATOM 591 O LYS A 41 4.035 -4.946 11.363 1.00 0.00 O ATOM 592 CB LYS A 41 1.815 -6.551 12.186 1.00 0.00 C ATOM 593 CG LYS A 41 0.535 -7.138 12.816 1.00 0.00 C ATOM 594 CD LYS A 41 0.518 -8.677 12.817 1.00 0.00 C ATOM 595 CE LYS A 41 0.156 -9.300 11.456 1.00 0.00 C ATOM 596 NZ LYS A 41 -1.281 -9.169 11.122 1.00 0.00 N ATOM 0 H LYS A 41 -0.200 -4.598 11.387 1.00 0.00 H new ATOM 0 HA LYS A 41 1.366 -4.614 12.997 1.00 0.00 H new ATOM 0 HB2 LYS A 41 1.980 -6.998 11.206 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.677 -6.807 12.802 1.00 0.00 H new ATOM 0 HG2 LYS A 41 0.443 -6.778 13.841 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -0.334 -6.771 12.270 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.499 -9.041 13.122 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -0.196 -9.022 13.564 1.00 0.00 H new ATOM 0 HE2 LYS A 41 0.749 -8.824 10.676 1.00 0.00 H new ATOM 0 HE3 LYS A 41 0.427 -10.356 11.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.463 -9.606 10.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.851 -9.647 11.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.539 -8.162 11.086 1.00 0.00 H new ATOM 610 N LYS A 42 3.108 -3.038 12.139 1.00 0.00 N ATOM 611 CA LYS A 42 4.313 -2.206 12.148 1.00 0.00 C ATOM 612 C LYS A 42 4.998 -2.120 10.775 1.00 0.00 C ATOM 613 O LYS A 42 6.142 -1.664 10.683 1.00 0.00 O ATOM 614 CB LYS A 42 5.281 -2.677 13.250 1.00 0.00 C ATOM 615 CG LYS A 42 4.710 -2.568 14.674 1.00 0.00 C ATOM 616 CD LYS A 42 4.631 -1.104 15.141 1.00 0.00 C ATOM 617 CE LYS A 42 4.377 -0.967 16.651 1.00 0.00 C ATOM 618 NZ LYS A 42 3.043 -1.457 17.059 1.00 0.00 N ATOM 0 H LYS A 42 2.271 -2.520 12.408 1.00 0.00 H new ATOM 0 HA LYS A 42 4.000 -1.187 12.377 1.00 0.00 H new ATOM 0 HB2 LYS A 42 5.556 -3.714 13.058 1.00 0.00 H new ATOM 0 HB3 LYS A 42 6.196 -2.088 13.191 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.716 -3.014 14.703 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.335 -3.137 15.362 1.00 0.00 H new ATOM 0 HD2 LYS A 42 5.562 -0.597 14.888 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.834 -0.598 14.597 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.143 -1.520 17.194 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.477 0.080 16.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.929 -1.339 18.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.307 -0.913 16.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.953 -2.464 16.814 1.00 0.00 H new ATOM 632 N SER A 43 4.290 -2.507 9.711 1.00 0.00 N ATOM 633 CA SER A 43 4.778 -2.485 8.348 1.00 0.00 C ATOM 634 C SER A 43 3.838 -1.613 7.516 1.00 0.00 C ATOM 635 O SER A 43 4.197 -0.474 7.213 1.00 0.00 O ATOM 636 CB SER A 43 4.943 -3.922 7.843 1.00 0.00 C ATOM 637 OG SER A 43 5.580 -4.712 8.834 1.00 0.00 O ATOM 0 H SER A 43 3.334 -2.853 9.787 1.00 0.00 H new ATOM 0 HA SER A 43 5.768 -2.036 8.269 1.00 0.00 H new ATOM 0 HB2 SER A 43 3.969 -4.345 7.599 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.532 -3.929 6.926 1.00 0.00 H new ATOM 0 HG SER A 43 4.956 -4.877 9.571 1.00 0.00 H new ATOM 643 N ALA A 44 2.611 -2.084 7.213 1.00 0.00 N ATOM 644 CA ALA A 44 1.572 -1.293 6.518 1.00 0.00 C ATOM 645 C ALA A 44 1.496 0.108 7.110 1.00 0.00 C ATOM 646 O ALA A 44 1.460 1.139 6.440 1.00 0.00 O ATOM 647 CB ALA A 44 0.212 -1.966 6.689 1.00 0.00 C ATOM 0 H ALA A 44 2.310 -3.031 7.445 1.00 0.00 H new ATOM 0 HA ALA A 44 1.831 -1.233 5.461 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.551 -1.380 6.176 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.246 -2.969 6.264 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.032 -2.029 7.749 1.00 0.00 H new ATOM 653 N HIS A 45 1.502 0.077 8.429 1.00 0.00 N ATOM 654 CA HIS A 45 1.246 1.185 9.321 1.00 0.00 C ATOM 655 C HIS A 45 2.516 1.865 9.801 1.00 0.00 C ATOM 656 O HIS A 45 2.465 2.701 10.701 1.00 0.00 O ATOM 657 CB HIS A 45 0.373 0.678 10.457 1.00 0.00 C ATOM 658 CG HIS A 45 -1.064 1.056 10.223 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.786 1.858 11.065 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.808 0.854 9.085 1.00 0.00 C ATOM 661 CE1 HIS A 45 -2.955 2.105 10.466 1.00 0.00 C ATOM 662 NE2 HIS A 45 -3.026 1.527 9.249 1.00 0.00 N ATOM 0 H HIS A 45 1.700 -0.785 8.938 1.00 0.00 H new ATOM 0 HA HIS A 45 0.717 1.971 8.783 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.462 -0.405 10.537 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.716 1.097 11.403 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.488 2.202 11.978 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.508 0.280 8.221 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.747 2.696 10.903 1.00 0.00 H new ATOM 670 N LYS A 46 3.631 1.540 9.156 1.00 0.00 N ATOM 671 CA LYS A 46 4.844 2.323 9.247 1.00 0.00 C ATOM 672 C LYS A 46 5.141 2.806 7.834 1.00 0.00 C ATOM 673 O LYS A 46 4.588 3.824 7.421 1.00 0.00 O ATOM 674 CB LYS A 46 5.949 1.501 9.925 1.00 0.00 C ATOM 675 CG LYS A 46 7.265 2.284 10.013 1.00 0.00 C ATOM 676 CD LYS A 46 8.081 2.006 11.285 1.00 0.00 C ATOM 677 CE LYS A 46 8.330 0.523 11.591 1.00 0.00 C ATOM 678 NZ LYS A 46 8.758 -0.242 10.403 1.00 0.00 N ATOM 0 H LYS A 46 3.713 0.721 8.554 1.00 0.00 H new ATOM 0 HA LYS A 46 4.755 3.203 9.884 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.628 1.216 10.927 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.111 0.579 9.367 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.876 2.044 9.143 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.044 3.350 9.963 1.00 0.00 H new ATOM 0 HD2 LYS A 46 9.044 2.509 11.197 1.00 0.00 H new ATOM 0 HD3 LYS A 46 7.564 2.454 12.134 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.093 0.440 12.365 1.00 0.00 H new ATOM 0 HE3 LYS A 46 7.418 0.081 11.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 9.477 -0.940 10.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 7.938 -0.733 9.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.160 0.408 9.698 1.00 0.00 H new ATOM 692 N ASP A 47 5.952 2.052 7.088 1.00 0.00 N ATOM 693 CA ASP A 47 6.475 2.492 5.801 1.00 0.00 C ATOM 694 C ASP A 47 6.229 1.481 4.682 1.00 0.00 C ATOM 695 O ASP A 47 6.889 1.535 3.647 1.00 0.00 O ATOM 696 CB ASP A 47 7.950 2.891 5.949 1.00 0.00 C ATOM 697 CG ASP A 47 8.082 4.209 6.698 1.00 0.00 C ATOM 698 OD1 ASP A 47 7.815 5.252 6.059 1.00 0.00 O ATOM 699 OD2 ASP A 47 8.414 4.141 7.902 1.00 0.00 O ATOM 0 H ASP A 47 6.262 1.120 7.363 1.00 0.00 H new ATOM 0 HA ASP A 47 5.920 3.377 5.490 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.491 2.109 6.482 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.408 2.980 4.964 1.00 0.00 H new ATOM 704 N ALA A 48 5.248 0.589 4.851 1.00 0.00 N ATOM 705 CA ALA A 48 4.780 -0.263 3.766 1.00 0.00 C ATOM 706 C ALA A 48 3.594 0.388 3.047 1.00 0.00 C ATOM 707 O ALA A 48 3.603 0.445 1.819 1.00 0.00 O ATOM 708 CB ALA A 48 4.438 -1.653 4.292 1.00 0.00 C ATOM 0 H ALA A 48 4.763 0.442 5.736 1.00 0.00 H new ATOM 0 HA ALA A 48 5.579 -0.379 3.034 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.090 -2.278 3.469 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.326 -2.102 4.738 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.654 -1.574 5.045 1.00 0.00 H new ATOM 714 N CYS A 49 2.577 0.871 3.787 1.00 0.00 N ATOM 715 CA CYS A 49 1.409 1.505 3.180 1.00 0.00 C ATOM 716 C CYS A 49 1.403 3.023 3.403 1.00 0.00 C ATOM 717 O CYS A 49 1.647 3.764 2.450 1.00 0.00 O ATOM 718 CB CYS A 49 0.098 0.816 3.513 1.00 0.00 C ATOM 719 SG CYS A 49 -0.119 -0.854 2.814 1.00 0.00 S ATOM 0 H CYS A 49 2.549 0.830 4.806 1.00 0.00 H new ATOM 0 HA CYS A 49 1.503 1.365 2.103 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.009 0.750 4.597 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.721 1.445 3.163 1.00 0.00 H new ATOM 724 N LYS A 50 1.101 3.528 4.610 1.00 0.00 N ATOM 725 CA LYS A 50 0.901 4.962 4.839 1.00 0.00 C ATOM 726 C LYS A 50 2.183 5.820 4.816 1.00 0.00 C ATOM 727 O LYS A 50 2.423 6.579 5.754 1.00 0.00 O ATOM 728 CB LYS A 50 0.153 5.139 6.166 1.00 0.00 C ATOM 729 CG LYS A 50 0.942 4.510 7.331 1.00 0.00 C ATOM 730 CD LYS A 50 0.711 5.202 8.683 1.00 0.00 C ATOM 731 CE LYS A 50 -0.525 4.717 9.450 1.00 0.00 C ATOM 732 NZ LYS A 50 -1.706 4.544 8.584 1.00 0.00 N ATOM 0 H LYS A 50 0.990 2.956 5.447 1.00 0.00 H new ATOM 0 HA LYS A 50 0.319 5.334 3.996 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.005 6.200 6.360 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.832 4.677 6.097 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.665 3.459 7.419 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.006 4.540 7.095 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.591 5.051 9.308 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.619 6.275 8.515 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.296 3.769 9.937 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.761 5.432 10.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.555 4.432 9.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.815 5.380 7.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -1.581 3.698 7.992 1.00 0.00 H new ATOM 746 N THR A 51 2.975 5.759 3.745 1.00 0.00 N ATOM 747 CA THR A 51 4.172 6.581 3.586 1.00 0.00 C ATOM 748 C THR A 51 4.204 7.203 2.188 1.00 0.00 C ATOM 749 O THR A 51 4.075 8.418 2.065 1.00 0.00 O ATOM 750 CB THR A 51 5.428 5.802 4.021 1.00 0.00 C ATOM 751 OG1 THR A 51 6.512 6.674 4.243 1.00 0.00 O ATOM 752 CG2 THR A 51 5.874 4.690 3.065 1.00 0.00 C ATOM 0 H THR A 51 2.801 5.133 2.959 1.00 0.00 H new ATOM 0 HA THR A 51 4.150 7.437 4.261 1.00 0.00 H new ATOM 0 HB THR A 51 5.125 5.309 4.945 1.00 0.00 H new ATOM 0 HG1 THR A 51 7.152 6.252 4.853 1.00 0.00 H new ATOM 0 HG21 THR A 51 6.765 4.204 3.462 1.00 0.00 H new ATOM 0 HG22 THR A 51 5.075 3.956 2.963 1.00 0.00 H new ATOM 0 HG23 THR A 51 6.099 5.118 2.088 1.00 0.00 H new ATOM 760 N CYS A 52 4.277 6.392 1.128 1.00 0.00 N ATOM 761 CA CYS A 52 4.327 6.865 -0.255 1.00 0.00 C ATOM 762 C CYS A 52 3.189 7.837 -0.547 1.00 0.00 C ATOM 763 O CYS A 52 3.405 8.938 -1.054 1.00 0.00 O ATOM 764 CB CYS A 52 4.225 5.683 -1.170 1.00 0.00 C ATOM 765 SG CYS A 52 3.965 6.256 -2.878 1.00 0.00 S ATOM 0 H CYS A 52 4.303 5.376 1.210 1.00 0.00 H new ATOM 0 HA CYS A 52 5.268 7.392 -0.414 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.134 5.085 -1.111 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.400 5.041 -0.861 1.00 0.00 H new ATOM 770 N HIS A 53 1.976 7.418 -0.184 1.00 0.00 N ATOM 771 CA HIS A 53 0.766 8.215 -0.259 1.00 0.00 C ATOM 772 C HIS A 53 1.008 9.651 0.247 1.00 0.00 C ATOM 773 O HIS A 53 0.551 10.607 -0.377 1.00 0.00 O ATOM 774 CB HIS A 53 -0.342 7.493 0.527 1.00 0.00 C ATOM 775 CG HIS A 53 -1.094 6.427 -0.247 1.00 0.00 C ATOM 776 ND1 HIS A 53 -2.430 6.501 -0.552 1.00 0.00 N ATOM 777 CD2 HIS A 53 -0.601 5.293 -0.853 1.00 0.00 C ATOM 778 CE1 HIS A 53 -2.731 5.452 -1.328 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.655 4.675 -1.557 1.00 0.00 N ATOM 0 H HIS A 53 1.811 6.480 0.182 1.00 0.00 H new ATOM 0 HA HIS A 53 0.450 8.317 -1.297 1.00 0.00 H new ATOM 0 HB2 HIS A 53 0.102 7.033 1.410 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.058 8.236 0.880 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -3.078 7.226 -0.243 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.418 4.938 -0.798 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.717 5.253 -1.722 1.00 0.00 H new ATOM 787 N LYS A 54 1.772 9.820 1.332 1.00 0.00 N ATOM 788 CA LYS A 54 2.013 11.125 1.940 1.00 0.00 C ATOM 789 C LYS A 54 2.789 12.080 1.028 1.00 0.00 C ATOM 790 O LYS A 54 2.833 13.274 1.316 1.00 0.00 O ATOM 791 CB LYS A 54 2.717 10.984 3.297 1.00 0.00 C ATOM 792 CG LYS A 54 1.983 10.023 4.246 1.00 0.00 C ATOM 793 CD LYS A 54 2.677 9.937 5.612 1.00 0.00 C ATOM 794 CE LYS A 54 2.435 11.188 6.472 1.00 0.00 C ATOM 795 NZ LYS A 54 3.174 11.124 7.749 1.00 0.00 N ATOM 0 H LYS A 54 2.240 9.051 1.811 1.00 0.00 H new ATOM 0 HA LYS A 54 1.030 11.570 2.097 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.734 10.626 3.139 1.00 0.00 H new ATOM 0 HB3 LYS A 54 2.793 11.965 3.766 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.955 10.358 4.380 1.00 0.00 H new ATOM 0 HG3 LYS A 54 1.939 9.031 3.797 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.316 9.058 6.145 1.00 0.00 H new ATOM 0 HD3 LYS A 54 3.749 9.803 5.464 1.00 0.00 H new ATOM 0 HE2 LYS A 54 2.742 12.075 5.918 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.369 11.291 6.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 2.986 11.984 8.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 2.863 10.291 8.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 4.194 11.051 7.557 1.00 0.00 H new ATOM 809 N SER A 55 3.395 11.584 -0.056 1.00 0.00 N ATOM 810 CA SER A 55 3.988 12.437 -1.076 1.00 0.00 C ATOM 811 C SER A 55 2.963 13.462 -1.565 1.00 0.00 C ATOM 812 O SER A 55 3.238 14.659 -1.570 1.00 0.00 O ATOM 813 CB SER A 55 4.491 11.580 -2.248 1.00 0.00 C ATOM 814 OG SER A 55 5.001 12.401 -3.285 1.00 0.00 O ATOM 0 H SER A 55 3.485 10.586 -0.245 1.00 0.00 H new ATOM 0 HA SER A 55 4.835 12.972 -0.645 1.00 0.00 H new ATOM 0 HB2 SER A 55 5.268 10.899 -1.900 1.00 0.00 H new ATOM 0 HB3 SER A 55 3.677 10.965 -2.631 1.00 0.00 H new ATOM 0 HG SER A 55 5.318 11.838 -4.022 1.00 0.00 H new ATOM 820 N ASN A 56 1.799 12.981 -2.012 1.00 0.00 N ATOM 821 CA ASN A 56 0.776 13.798 -2.652 1.00 0.00 C ATOM 822 C ASN A 56 -0.558 13.079 -2.466 1.00 0.00 C ATOM 823 O ASN A 56 -1.133 13.177 -1.386 1.00 0.00 O ATOM 824 CB ASN A 56 1.108 14.044 -4.136 1.00 0.00 C ATOM 825 CG ASN A 56 2.145 15.144 -4.352 1.00 0.00 C ATOM 826 OD1 ASN A 56 1.795 16.318 -4.425 1.00 0.00 O ATOM 827 ND2 ASN A 56 3.420 14.788 -4.502 1.00 0.00 N ATOM 0 H ASN A 56 1.542 11.997 -1.936 1.00 0.00 H new ATOM 0 HA ASN A 56 0.726 14.787 -2.196 1.00 0.00 H new ATOM 0 HB2 ASN A 56 1.475 13.117 -4.577 1.00 0.00 H new ATOM 0 HB3 ASN A 56 0.193 14.308 -4.666 1.00 0.00 H new ATOM 0 HD21 ASN A 56 4.130 15.498 -4.682 1.00 0.00 H new ATOM 0 HD22 ASN A 56 3.686 13.806 -4.437 1.00 0.00 H new ATOM 834 N ASN A 57 -1.008 12.320 -3.478 1.00 0.00 N ATOM 835 CA ASN A 57 -2.189 11.456 -3.421 1.00 0.00 C ATOM 836 C ASN A 57 -3.480 12.273 -3.287 1.00 0.00 C ATOM 837 O ASN A 57 -3.454 13.449 -2.935 1.00 0.00 O ATOM 838 CB ASN A 57 -2.005 10.471 -2.256 1.00 0.00 C ATOM 839 CG ASN A 57 -2.853 9.207 -2.244 1.00 0.00 C ATOM 840 OD1 ASN A 57 -3.559 8.939 -1.270 1.00 0.00 O ATOM 841 ND2 ASN A 57 -2.716 8.356 -3.251 1.00 0.00 N ATOM 0 H ASN A 57 -0.542 12.293 -4.385 1.00 0.00 H new ATOM 0 HA ASN A 57 -2.287 10.899 -4.353 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -0.958 10.170 -2.237 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -2.199 11.011 -1.329 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -3.200 7.458 -3.230 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -2.126 8.599 -4.047 1.00 0.00 H new ATOM 848 N GLY A 58 -4.629 11.663 -3.575 1.00 0.00 N ATOM 849 CA GLY A 58 -5.923 12.270 -3.299 1.00 0.00 C ATOM 850 C GLY A 58 -6.193 12.265 -1.791 1.00 0.00 C ATOM 851 O GLY A 58 -6.139 13.312 -1.152 1.00 0.00 O ATOM 0 H GLY A 58 -4.686 10.739 -4.004 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -5.942 13.292 -3.677 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -6.709 11.723 -3.819 1.00 0.00 H new ATOM 855 N PRO A 59 -6.497 11.094 -1.208 1.00 0.00 N ATOM 856 CA PRO A 59 -6.748 10.947 0.217 1.00 0.00 C ATOM 857 C PRO A 59 -5.513 11.250 1.060 1.00 0.00 C ATOM 858 O PRO A 59 -5.469 12.248 1.771 1.00 0.00 O ATOM 859 CB PRO A 59 -7.305 9.533 0.402 1.00 0.00 C ATOM 860 CG PRO A 59 -6.857 8.763 -0.844 1.00 0.00 C ATOM 861 CD PRO A 59 -6.718 9.842 -1.915 1.00 0.00 C ATOM 0 HA PRO A 59 -7.472 11.678 0.576 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -6.918 9.072 1.311 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.391 9.545 0.489 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -5.913 8.245 -0.675 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -7.589 8.008 -1.131 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -5.886 9.621 -2.584 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.616 9.897 -2.531 1.00 0.00 H new ATOM 869 N THR A 60 -4.559 10.326 1.042 1.00 0.00 N ATOM 870 CA THR A 60 -3.481 10.180 2.023 1.00 0.00 C ATOM 871 C THR A 60 -3.911 10.537 3.457 1.00 0.00 C ATOM 872 O THR A 60 -3.161 11.161 4.211 1.00 0.00 O ATOM 873 CB THR A 60 -2.198 10.903 1.584 1.00 0.00 C ATOM 874 OG1 THR A 60 -1.181 10.656 2.533 1.00 0.00 O ATOM 875 CG2 THR A 60 -2.369 12.413 1.390 1.00 0.00 C ATOM 0 H THR A 60 -4.511 9.621 0.307 1.00 0.00 H new ATOM 0 HA THR A 60 -3.242 9.117 2.054 1.00 0.00 H new ATOM 0 HB THR A 60 -1.931 10.502 0.606 1.00 0.00 H new ATOM 0 HG1 THR A 60 -1.514 10.863 3.431 1.00 0.00 H new ATOM 0 HG21 THR A 60 -1.420 12.850 1.081 1.00 0.00 H new ATOM 0 HG22 THR A 60 -3.121 12.598 0.623 1.00 0.00 H new ATOM 0 HG23 THR A 60 -2.688 12.867 2.328 1.00 0.00 H new ATOM 883 N LYS A 61 -5.108 10.100 3.849 1.00 0.00 N ATOM 884 CA LYS A 61 -5.587 10.183 5.218 1.00 0.00 C ATOM 885 C LYS A 61 -5.807 8.742 5.657 1.00 0.00 C ATOM 886 O LYS A 61 -4.844 7.983 5.749 1.00 0.00 O ATOM 887 CB LYS A 61 -6.854 11.054 5.288 1.00 0.00 C ATOM 888 CG LYS A 61 -6.586 12.500 4.864 1.00 0.00 C ATOM 889 CD LYS A 61 -6.075 13.412 5.985 1.00 0.00 C ATOM 890 CE LYS A 61 -5.714 14.777 5.373 1.00 0.00 C ATOM 891 NZ LYS A 61 -5.332 15.777 6.393 1.00 0.00 N ATOM 0 H LYS A 61 -5.778 9.673 3.210 1.00 0.00 H new ATOM 0 HA LYS A 61 -4.881 10.668 5.892 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.623 10.626 4.646 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.245 11.042 6.305 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -5.856 12.498 4.055 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -7.506 12.923 4.461 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -6.838 13.531 6.755 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -5.203 12.969 6.466 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -4.891 14.649 4.670 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -6.565 15.152 4.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -5.099 16.677 5.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -6.125 15.923 7.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -4.503 15.436 6.920 1.00 0.00 H new ATOM 905 N CYS A 62 -7.066 8.361 5.879 1.00 0.00 N ATOM 906 CA CYS A 62 -7.441 7.056 6.382 1.00 0.00 C ATOM 907 C CYS A 62 -8.369 6.366 5.377 1.00 0.00 C ATOM 908 O CYS A 62 -8.029 5.322 4.813 1.00 0.00 O ATOM 909 CB CYS A 62 -8.085 7.218 7.740 1.00 0.00 C ATOM 910 SG CYS A 62 -7.017 7.904 9.066 1.00 0.00 S ATOM 0 H CYS A 62 -7.865 8.971 5.707 1.00 0.00 H new ATOM 0 HA CYS A 62 -6.563 6.422 6.501 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -8.955 7.865 7.632 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -8.451 6.244 8.064 1.00 0.00 H new ATOM 915 N GLY A 63 -9.525 6.997 5.135 1.00 0.00 N ATOM 916 CA GLY A 63 -10.576 6.526 4.242 1.00 0.00 C ATOM 917 C GLY A 63 -10.037 6.034 2.900 1.00 0.00 C ATOM 918 O GLY A 63 -10.501 5.030 2.374 1.00 0.00 O ATOM 0 H GLY A 63 -9.757 7.886 5.578 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -11.123 5.717 4.727 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -11.288 7.333 4.069 1.00 0.00 H new ATOM 922 N GLY A 64 -9.043 6.748 2.360 1.00 0.00 N ATOM 923 CA GLY A 64 -8.379 6.413 1.110 1.00 0.00 C ATOM 924 C GLY A 64 -8.036 4.934 0.986 1.00 0.00 C ATOM 925 O GLY A 64 -8.242 4.345 -0.071 1.00 0.00 O ATOM 0 H GLY A 64 -8.674 7.593 2.796 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -9.021 6.701 0.277 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.464 6.999 1.024 1.00 0.00 H new ATOM 929 N CYS A 65 -7.487 4.351 2.056 1.00 0.00 N ATOM 930 CA CYS A 65 -7.184 2.929 2.091 1.00 0.00 C ATOM 931 C CYS A 65 -8.383 2.207 2.683 1.00 0.00 C ATOM 932 O CYS A 65 -8.901 1.272 2.083 1.00 0.00 O ATOM 933 CB CYS A 65 -5.921 2.669 2.870 1.00 0.00 C ATOM 934 SG CYS A 65 -4.519 3.267 1.892 1.00 0.00 S ATOM 0 H CYS A 65 -7.245 4.851 2.911 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.003 2.553 1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -5.957 3.178 3.833 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -5.814 1.604 3.076 1.00 0.00 H new ATOM 939 N HIS A 66 -8.825 2.645 3.864 1.00 0.00 N ATOM 940 CA HIS A 66 -9.908 1.999 4.585 1.00 0.00 C ATOM 941 C HIS A 66 -11.252 2.524 4.109 1.00 0.00 C ATOM 942 O HIS A 66 -11.855 3.367 4.772 1.00 0.00 O ATOM 943 CB HIS A 66 -9.708 2.227 6.079 1.00 0.00 C ATOM 944 CG HIS A 66 -8.479 1.521 6.555 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.339 0.160 6.682 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.299 2.111 6.899 1.00 0.00 C ATOM 947 CE1 HIS A 66 -7.101 -0.059 7.157 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.430 1.100 7.315 1.00 0.00 N ATOM 0 H HIS A 66 -8.438 3.458 4.342 1.00 0.00 H new ATOM 0 HA HIS A 66 -9.899 0.927 4.391 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.623 3.295 6.282 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.578 1.866 6.628 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -9.039 -0.547 6.459 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -7.077 3.167 6.857 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.697 -1.035 7.382 1.00 0.00 H new ATOM 956 N ILE A 67 -11.740 1.994 2.989 1.00 0.00 N ATOM 957 CA ILE A 67 -13.036 2.372 2.466 1.00 0.00 C ATOM 958 C ILE A 67 -14.091 1.943 3.487 1.00 0.00 C ATOM 959 O ILE A 67 -14.190 0.768 3.855 1.00 0.00 O ATOM 960 CB ILE A 67 -13.253 1.782 1.062 1.00 0.00 C ATOM 961 CG1 ILE A 67 -12.185 2.262 0.055 1.00 0.00 C ATOM 962 CG2 ILE A 67 -14.661 2.111 0.547 1.00 0.00 C ATOM 963 CD1 ILE A 67 -12.282 3.744 -0.334 1.00 0.00 C ATOM 0 H ILE A 67 -11.248 1.298 2.429 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.111 3.451 2.331 1.00 0.00 H new ATOM 0 HB ILE A 67 -13.152 0.700 1.151 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -11.198 2.077 0.479 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -12.262 1.658 -0.849 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -14.794 1.685 -0.447 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -15.404 1.690 1.224 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -14.787 3.193 0.498 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -11.491 3.986 -1.044 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -13.252 3.937 -0.792 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -12.171 4.362 0.557 1.00 0.00 H new ATOM 975 N LYS A 68 -14.833 2.935 3.970 1.00 0.00 N ATOM 976 CA LYS A 68 -15.887 2.874 4.959 1.00 0.00 C ATOM 977 C LYS A 68 -16.824 4.016 4.548 1.00 0.00 C ATOM 978 O LYS A 68 -16.266 5.030 4.072 1.00 0.00 O ATOM 979 CB LYS A 68 -15.267 3.113 6.351 1.00 0.00 C ATOM 980 CG LYS A 68 -16.116 2.650 7.546 1.00 0.00 C ATOM 981 CD LYS A 68 -17.531 3.223 7.468 1.00 0.00 C ATOM 982 CE LYS A 68 -18.330 3.136 8.767 1.00 0.00 C ATOM 983 NZ LYS A 68 -19.683 3.695 8.561 1.00 0.00 N ATOM 984 OXT LYS A 68 -18.055 3.868 4.710 1.00 0.00 O ATOM 0 H LYS A 68 -14.692 3.891 3.642 1.00 0.00 H new ATOM 0 HA LYS A 68 -16.413 1.921 5.009 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -14.305 2.602 6.393 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -15.067 4.179 6.462 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -16.161 1.561 7.564 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -15.643 2.965 8.476 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -17.468 4.268 7.166 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -18.078 2.697 6.685 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -18.401 2.098 9.092 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -17.817 3.683 9.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -20.223 3.633 9.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -19.607 4.691 8.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -20.173 3.155 7.820 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.975 -6.811 -5.388 1.00 0.00 FE HETATM 1000 CHA HEC A 69 4.546 -9.550 -3.234 1.00 0.00 C HETATM 1001 CHB HEC A 69 6.829 -8.724 -7.535 1.00 0.00 C HETATM 1002 CHC HEC A 69 4.893 -4.207 -7.642 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.449 -4.790 -2.994 1.00 0.00 C HETATM 1004 NA HEC A 69 5.574 -8.779 -5.386 1.00 0.00 N HETATM 1005 C1A HEC A 69 5.274 -9.715 -4.423 1.00 0.00 C HETATM 1006 C2A HEC A 69 5.870 -10.961 -4.848 1.00 0.00 C HETATM 1007 C3A HEC A 69 6.584 -10.708 -5.997 1.00 0.00 C HETATM 1008 C4A HEC A 69 6.346 -9.333 -6.368 1.00 0.00 C HETATM 1009 CMA HEC A 69 7.478 -11.697 -6.709 1.00 0.00 C HETATM 1010 CAA HEC A 69 5.752 -12.313 -4.172 1.00 0.00 C HETATM 1011 CBA HEC A 69 4.323 -12.854 -4.011 1.00 0.00 C HETATM 1012 CGA HEC A 69 3.446 -12.557 -5.219 1.00 0.00 C HETATM 1013 O1A HEC A 69 3.812 -12.987 -6.330 1.00 0.00 O HETATM 1014 O2A HEC A 69 2.411 -11.888 -5.013 1.00 0.00 O HETATM 1015 NB HEC A 69 5.756 -6.503 -7.245 1.00 0.00 N HETATM 1016 C1B HEC A 69 6.490 -7.424 -7.927 1.00 0.00 C HETATM 1017 C2B HEC A 69 6.831 -6.844 -9.204 1.00 0.00 C HETATM 1018 C3B HEC A 69 6.242 -5.596 -9.266 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.578 -5.377 -7.998 1.00 0.00 C HETATM 1020 CMB HEC A 69 7.639 -7.535 -10.278 1.00 0.00 C HETATM 1021 CAB HEC A 69 6.263 -4.637 -10.446 1.00 0.00 C HETATM 1022 CBB HEC A 69 5.405 -5.112 -11.623 1.00 0.00 C HETATM 1023 NC HEC A 69 4.294 -4.846 -5.327 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.355 -3.979 -6.374 1.00 0.00 C HETATM 1025 C2C HEC A 69 3.767 -2.732 -5.938 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.438 -2.876 -4.605 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.723 -4.243 -4.244 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.588 -1.479 -6.761 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.042 -1.780 -3.632 1.00 0.00 C HETATM 1030 CBC HEC A 69 1.622 -1.239 -3.809 1.00 0.00 C HETATM 1031 ND HEC A 69 4.150 -7.116 -3.446 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.623 -6.129 -2.683 1.00 0.00 C HETATM 1033 C2D HEC A 69 3.221 -6.703 -1.428 1.00 0.00 C HETATM 1034 C3D HEC A 69 3.436 -8.060 -1.506 1.00 0.00 C HETATM 1035 C4D HEC A 69 4.081 -8.312 -2.784 1.00 0.00 C HETATM 1036 CMD HEC A 69 2.635 -5.934 -0.267 1.00 0.00 C HETATM 1037 CAD HEC A 69 3.033 -9.058 -0.437 1.00 0.00 C HETATM 1038 CBD HEC A 69 1.510 -9.225 -0.318 1.00 0.00 C HETATM 1039 CGD HEC A 69 1.098 -9.963 0.954 1.00 0.00 C HETATM 1040 O1D HEC A 69 -0.034 -9.691 1.420 1.00 0.00 O HETATM 1041 O2D HEC A 69 1.916 -10.781 1.435 1.00 0.00 O HETATM 0 HMD3 HEC A 69 3.347 -5.179 0.066 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.711 -5.448 -0.582 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 2.423 -6.619 0.554 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 4.561 -1.125 -7.101 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 2.959 -1.697 -7.624 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.114 -0.709 -6.153 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 8.625 -7.786 -9.887 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 7.129 -8.447 -10.587 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 7.747 -6.871 -11.136 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 8.274 -12.018 -6.037 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 6.891 -12.563 -7.016 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 7.915 -11.225 -7.589 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 1.038 -8.243 -0.333 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 1.139 -9.770 -1.186 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 1.514 -0.821 -4.810 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 0.905 -2.049 -3.675 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 1.434 -0.461 -3.069 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.772 -6.076 -11.975 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 4.369 -5.214 -11.300 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 5.462 -4.384 -12.432 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 4.362 -13.931 -3.851 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 3.870 -12.416 -3.121 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 3.483 -10.025 -0.662 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 3.434 -8.735 0.524 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 6.333 -13.037 -4.744 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 6.209 -12.246 -3.185 1.00 0.00 H new HETATM 0 HHD HEC A 69 3.076 -4.126 -2.214 1.00 0.00 H new HETATM 0 HHC HEC A 69 4.774 -3.431 -8.398 1.00 0.00 H new HETATM 0 HHB HEC A 69 7.505 -9.294 -8.172 1.00 0.00 H new HETATM 0 HHA HEC A 69 4.333 -10.433 -2.631 1.00 0.00 H new HETATM 0 H2D HEC A 69 1.654 -11.004 2.353 1.00 0.00 H new HETATM 0 H2A HEC A 69 1.767 -12.429 -4.510 1.00 0.00 H new HETATM 1074 FE HEC A 70 -1.654 3.135 -2.868 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -4.151 4.661 -4.712 1.00 0.00 C HETATM 1076 CHB HEC A 70 -4.021 1.310 -1.099 1.00 0.00 C HETATM 1077 CHC HEC A 70 0.888 1.556 -1.038 1.00 0.00 C HETATM 1078 CHD HEC A 70 0.762 5.062 -4.470 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.724 3.056 -2.848 1.00 0.00 N HETATM 1080 C1A HEC A 70 -4.527 3.758 -3.708 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.891 3.390 -3.415 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.861 2.431 -2.427 1.00 0.00 C HETATM 1083 C4A HEC A 70 -4.476 2.229 -2.055 1.00 0.00 C HETATM 1084 CMA HEC A 70 -7.071 1.672 -1.929 1.00 0.00 C HETATM 1085 CAA HEC A 70 -7.126 3.945 -4.083 1.00 0.00 C HETATM 1086 CBA HEC A 70 -7.395 3.349 -5.468 1.00 0.00 C HETATM 1087 CGA HEC A 70 -8.506 4.107 -6.187 1.00 0.00 C HETATM 1088 O1A HEC A 70 -9.394 4.624 -5.476 1.00 0.00 O HETATM 1089 O2A HEC A 70 -8.437 4.169 -7.432 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.576 1.711 -1.333 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.668 1.109 -0.789 1.00 0.00 C HETATM 1092 C2B HEC A 70 -2.197 0.153 0.186 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.820 0.239 0.251 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.432 1.220 -0.746 1.00 0.00 C HETATM 1095 CMB HEC A 70 -3.086 -0.795 0.941 1.00 0.00 C HETATM 1096 CAB HEC A 70 0.128 -0.696 1.006 1.00 0.00 C HETATM 1097 CBB HEC A 70 0.132 -2.097 0.386 1.00 0.00 C HETATM 1098 NC HEC A 70 0.463 3.235 -2.815 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.265 2.494 -1.997 1.00 0.00 C HETATM 1100 C2C HEC A 70 2.637 2.855 -2.268 1.00 0.00 C HETATM 1101 C3C HEC A 70 2.612 3.895 -3.181 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.218 4.111 -3.541 1.00 0.00 C HETATM 1103 CMC HEC A 70 3.852 2.222 -1.609 1.00 0.00 C HETATM 1104 CAC HEC A 70 3.790 4.677 -3.754 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.169 4.004 -3.829 1.00 0.00 C HETATM 1106 ND HEC A 70 -1.691 4.601 -4.336 1.00 0.00 N HETATM 1107 C1D HEC A 70 -0.588 5.232 -4.832 1.00 0.00 C HETATM 1108 C2D HEC A 70 -1.048 6.148 -5.850 1.00 0.00 C HETATM 1109 C3D HEC A 70 -2.416 5.997 -5.968 1.00 0.00 C HETATM 1110 C4D HEC A 70 -2.826 5.047 -4.956 1.00 0.00 C HETATM 1111 CMD HEC A 70 -0.162 7.066 -6.661 1.00 0.00 C HETATM 1112 CAD HEC A 70 -3.303 6.595 -7.048 1.00 0.00 C HETATM 1113 CBD HEC A 70 -4.347 7.633 -6.602 1.00 0.00 C HETATM 1114 CGD HEC A 70 -3.769 8.851 -5.893 1.00 0.00 C HETATM 1115 O1D HEC A 70 -2.529 9.013 -5.893 1.00 0.00 O HETATM 1116 O2D HEC A 70 -4.583 9.584 -5.294 1.00 0.00 O HETATM 0 HMD3 HEC A 70 0.368 7.744 -5.992 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 0.559 6.473 -7.223 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 -0.774 7.644 -7.353 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 3.802 2.374 -0.531 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 3.867 1.154 -1.824 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 4.759 2.684 -1.999 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.812 -0.227 1.523 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.611 -1.441 0.237 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.481 -1.406 1.611 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.801 2.374 -1.526 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -7.518 1.118 -2.754 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.767 0.976 -1.147 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -4.903 7.969 -7.477 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -5.062 7.147 -5.937 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 5.492 3.723 -2.827 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.105 3.113 -4.453 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 5.890 4.698 -4.261 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -0.874 -2.515 0.425 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 0.458 -2.035 -0.652 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 0.814 -2.739 0.943 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -6.483 3.382 -6.065 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -7.673 2.300 -5.368 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -2.660 7.061 -7.794 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -3.828 5.779 -7.545 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -7.989 3.760 -3.443 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -7.024 5.026 -4.176 1.00 0.00 H new HETATM 0 HHD HEC A 70 1.501 5.710 -4.941 1.00 0.00 H new HETATM 0 HHC HEC A 70 1.677 1.052 -0.480 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.763 0.716 -0.565 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.934 5.087 -5.339 1.00 0.00 H new HETATM 0 H2D HEC A 70 -4.666 10.437 -5.769 1.00 0.00 H new HETATM 0 H2A HEC A 70 -9.296 4.472 -7.793 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.716 1.359 8.216 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.695 -1.921 9.245 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.397 2.360 11.038 1.00 0.00 C HETATM 1152 CHC HEC A 71 -4.528 4.663 7.114 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.264 0.411 5.106 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.425 0.391 9.849 1.00 0.00 N HETATM 1155 C1A HEC A 71 -5.280 -0.950 10.081 1.00 0.00 C HETATM 1156 C2A HEC A 71 -5.898 -1.219 11.362 1.00 0.00 C HETATM 1157 C3A HEC A 71 -6.267 -0.006 11.906 1.00 0.00 C HETATM 1158 C4A HEC A 71 -6.066 1.002 10.892 1.00 0.00 C HETATM 1159 CMA HEC A 71 -6.664 0.246 13.345 1.00 0.00 C HETATM 1160 CAA HEC A 71 -6.175 -2.583 11.960 1.00 0.00 C HETATM 1161 CBA HEC A 71 -7.492 -3.197 11.464 1.00 0.00 C HETATM 1162 CGA HEC A 71 -8.733 -2.447 11.949 1.00 0.00 C HETATM 1163 O1A HEC A 71 -8.735 -2.027 13.125 1.00 0.00 O HETATM 1164 O2A HEC A 71 -9.677 -2.309 11.141 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.362 3.180 8.930 1.00 0.00 N HETATM 1166 C1B HEC A 71 -6.042 3.347 10.102 1.00 0.00 C HETATM 1167 C2B HEC A 71 -6.292 4.764 10.254 1.00 0.00 C HETATM 1168 C3B HEC A 71 -5.729 5.403 9.168 1.00 0.00 C HETATM 1169 C4B HEC A 71 -5.160 4.386 8.323 1.00 0.00 C HETATM 1170 CMB HEC A 71 -7.036 5.410 11.397 1.00 0.00 C HETATM 1171 CAB HEC A 71 -5.510 6.889 8.972 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.310 7.392 9.779 1.00 0.00 C HETATM 1173 NC HEC A 71 -3.960 2.372 6.452 1.00 0.00 N HETATM 1174 C1C HEC A 71 -4.024 3.709 6.269 1.00 0.00 C HETATM 1175 C2C HEC A 71 -3.506 4.029 4.965 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.259 2.837 4.328 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.465 1.782 5.315 1.00 0.00 C HETATM 1178 CMC HEC A 71 -3.453 5.414 4.360 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.072 2.682 2.823 1.00 0.00 C HETATM 1180 CBC HEC A 71 -1.865 3.419 2.220 1.00 0.00 C HETATM 1181 ND HEC A 71 -4.054 -0.424 7.351 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.515 -0.567 6.088 1.00 0.00 C HETATM 1183 C2D HEC A 71 -3.259 -1.977 5.909 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.586 -2.617 7.082 1.00 0.00 C HETATM 1185 C4D HEC A 71 -4.148 -1.635 7.980 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.756 -2.654 4.656 1.00 0.00 C HETATM 1187 CAD HEC A 71 -3.387 -4.089 7.346 1.00 0.00 C HETATM 1188 CBD HEC A 71 -4.497 -4.980 6.783 1.00 0.00 C HETATM 1189 CGD HEC A 71 -3.892 -6.249 6.201 1.00 0.00 C HETATM 1190 O1D HEC A 71 -3.344 -6.131 5.085 1.00 0.00 O HETATM 1191 O2D HEC A 71 -3.934 -7.285 6.897 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.459 -2.480 3.841 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.782 -2.245 4.388 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.664 -3.725 4.833 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -4.463 5.819 4.288 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -2.846 6.063 4.991 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.012 5.360 3.365 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -8.052 5.017 11.438 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -6.524 5.191 12.334 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -7.070 6.489 11.246 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -7.537 -0.357 13.592 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -5.838 -0.024 14.003 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -6.903 1.301 13.477 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -5.208 -5.232 7.570 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -5.051 -4.444 6.013 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -1.962 4.489 2.406 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -0.948 3.052 2.680 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -1.829 3.240 1.145 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -4.481 7.206 10.839 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -3.410 6.866 9.459 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -4.183 8.462 9.614 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -7.489 -3.213 10.374 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -7.549 -4.233 11.798 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.434 -4.399 6.917 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -3.319 -4.248 8.422 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -5.352 -3.255 11.716 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -6.206 -2.498 13.046 1.00 0.00 H new HETATM 0 HHD HEC A 71 -2.895 0.085 4.134 1.00 0.00 H new HETATM 0 HHC HEC A 71 -4.427 5.708 6.820 1.00 0.00 H new HETATM 0 HHB HEC A 71 -6.958 2.663 11.922 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.664 -2.952 9.598 1.00 0.00 H new HETATM 0 H2D HEC A 71 -3.687 -8.058 6.348 1.00 0.00 H new HETATM 0 H2A HEC A 71 -9.354 -1.853 10.336 1.00 0.00 H new