USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 375 hydrogens (0 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 Single : A 1 LEU N :NH3+ -154:sc= -0.469 (180deg=-1.48!) USER MOD Single : A 4 MET CE :methyl -175:sc= 0 (180deg=-0.0357) USER MOD Single : A 5 MET CE :methyl 172:sc= 0 (180deg=-0.0722) USER MOD Single : A 6 THR OG1 : rot 77:sc= 0.821 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0.798 K(o=0.8,f=-0.31) USER MOD Single : A 16 HIS : no HD1:sc= -0.0229 X(o=-0.023,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 178:sc= 1.3 (180deg=1.29) USER MOD Single : A 25 MET CE :methyl 168:sc= -0.057 (180deg=-0.285) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 68:sc= 0.965 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.137 X(o=-0.14,f=0) USER MOD Single : A 40 ASN : amide:sc= 0.771 K(o=0.77,f=0) USER MOD Single : A 43 ASN : amide:sc= -0.0337 X(o=-0.034,f=0) USER MOD Single : A 44 GLN : amide:sc= -0.0347 K(o=-0.035,f=-0.64) USER MOD Single : A 46 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0243) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -36.566 2.538 6.177 1.00 0.00 N ATOM 2 CA LEU A 1 -35.342 1.781 6.490 1.00 0.00 C ATOM 3 C LEU A 1 -34.102 2.647 6.263 1.00 0.00 C ATOM 4 O LEU A 1 -34.178 3.656 5.562 1.00 0.00 O ATOM 5 CB LEU A 1 -35.229 0.486 5.663 1.00 0.00 C ATOM 6 CG LEU A 1 -36.350 -0.560 5.826 1.00 0.00 C ATOM 7 CD1 LEU A 1 -36.724 -0.804 7.292 1.00 0.00 C ATOM 8 CD2 LEU A 1 -37.601 -0.259 4.989 1.00 0.00 C ATOM 0 H1 LEU A 1 -37.363 2.149 6.720 1.00 0.00 H new ATOM 0 H2 LEU A 1 -36.430 3.538 6.429 1.00 0.00 H new ATOM 0 H3 LEU A 1 -36.771 2.462 5.160 1.00 0.00 H new ATOM 0 HA LEU A 1 -35.404 1.500 7.541 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -35.177 0.762 4.610 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -34.283 0.007 5.914 1.00 0.00 H new ATOM 0 HG LEU A 1 -35.922 -1.482 5.432 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -37.518 -1.549 7.346 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -35.850 -1.164 7.835 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -37.070 0.128 7.739 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -38.346 -1.037 5.155 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -38.013 0.706 5.284 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -37.334 -0.232 3.933 1.00 0.00 H new ATOM 21 N GLU A 2 -32.968 2.251 6.855 1.00 0.00 N ATOM 22 CA GLU A 2 -31.692 2.942 6.762 1.00 0.00 C ATOM 23 C GLU A 2 -31.013 2.709 5.406 1.00 0.00 C ATOM 24 O GLU A 2 -29.904 2.185 5.326 1.00 0.00 O ATOM 25 CB GLU A 2 -30.830 2.534 7.966 1.00 0.00 C ATOM 26 CG GLU A 2 -30.545 1.028 8.109 1.00 0.00 C ATOM 27 CD GLU A 2 -29.575 0.762 9.257 1.00 0.00 C ATOM 28 OE1 GLU A 2 -29.900 1.064 10.403 1.00 0.00 O ATOM 29 OE2 GLU A 2 -28.385 0.190 8.917 1.00 0.00 O ATOM 0 H GLU A 2 -32.921 1.410 7.430 1.00 0.00 H new ATOM 0 HA GLU A 2 -31.844 4.020 6.805 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -29.877 3.060 7.901 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -31.323 2.879 8.875 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -31.478 0.493 8.285 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -30.127 0.643 7.179 1.00 0.00 H new ATOM 37 N GLU A 3 -31.666 3.161 4.327 1.00 0.00 N ATOM 38 CA GLU A 3 -31.255 2.954 2.939 1.00 0.00 C ATOM 39 C GLU A 3 -30.058 3.756 2.426 1.00 0.00 C ATOM 40 O GLU A 3 -29.762 3.789 1.233 1.00 0.00 O ATOM 41 CB GLU A 3 -32.478 3.096 2.039 1.00 0.00 C ATOM 42 CG GLU A 3 -32.854 4.573 2.037 1.00 0.00 C ATOM 43 CD GLU A 3 -34.097 4.845 1.198 1.00 0.00 C ATOM 44 OE1 GLU A 3 -35.169 5.051 1.762 1.00 0.00 O ATOM 45 OE2 GLU A 3 -33.917 4.835 -0.154 1.00 0.00 O ATOM 0 H GLU A 3 -32.528 3.701 4.404 1.00 0.00 H new ATOM 0 HA GLU A 3 -30.854 1.941 2.907 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -32.257 2.752 1.029 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -33.303 2.488 2.409 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -33.028 4.904 3.061 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -32.020 5.159 1.650 1.00 0.00 H new ATOM 53 N MET A 4 -29.375 4.363 3.376 1.00 0.00 N ATOM 54 CA MET A 4 -28.137 5.114 3.257 1.00 0.00 C ATOM 55 C MET A 4 -26.997 4.252 3.786 1.00 0.00 C ATOM 56 O MET A 4 -25.985 4.073 3.115 1.00 0.00 O ATOM 57 CB MET A 4 -28.272 6.443 4.005 1.00 0.00 C ATOM 58 CG MET A 4 -27.043 7.338 3.797 1.00 0.00 C ATOM 59 SD MET A 4 -25.580 6.980 4.813 1.00 0.00 S ATOM 60 CE MET A 4 -26.149 7.562 6.431 1.00 0.00 C ATOM 0 H MET A 4 -29.702 4.342 4.342 1.00 0.00 H new ATOM 0 HA MET A 4 -27.919 5.357 2.217 1.00 0.00 H new ATOM 0 HB2 MET A 4 -29.165 6.965 3.661 1.00 0.00 H new ATOM 0 HB3 MET A 4 -28.406 6.250 5.069 1.00 0.00 H new ATOM 0 HG2 MET A 4 -26.751 7.274 2.749 1.00 0.00 H new ATOM 0 HG3 MET A 4 -27.340 8.370 3.983 1.00 0.00 H new ATOM 0 HE1 MET A 4 -25.332 7.494 7.150 1.00 0.00 H new ATOM 0 HE2 MET A 4 -26.476 8.599 6.350 1.00 0.00 H new ATOM 0 HE3 MET A 4 -26.981 6.944 6.768 1.00 0.00 H new ATOM 70 N MET A 5 -27.188 3.701 4.986 1.00 0.00 N ATOM 71 CA MET A 5 -26.271 2.774 5.623 1.00 0.00 C ATOM 72 C MET A 5 -26.204 1.467 4.835 1.00 0.00 C ATOM 73 O MET A 5 -25.131 0.890 4.674 1.00 0.00 O ATOM 74 CB MET A 5 -26.741 2.512 7.058 1.00 0.00 C ATOM 75 CG MET A 5 -26.707 3.777 7.923 1.00 0.00 C ATOM 76 SD MET A 5 -27.284 3.553 9.628 1.00 0.00 S ATOM 77 CE MET A 5 -25.939 2.548 10.307 1.00 0.00 C ATOM 0 H MET A 5 -28.013 3.898 5.553 1.00 0.00 H new ATOM 0 HA MET A 5 -25.271 3.207 5.644 1.00 0.00 H new ATOM 0 HB2 MET A 5 -27.756 2.115 7.038 1.00 0.00 H new ATOM 0 HB3 MET A 5 -26.109 1.748 7.511 1.00 0.00 H new ATOM 0 HG2 MET A 5 -25.685 4.155 7.948 1.00 0.00 H new ATOM 0 HG3 MET A 5 -27.319 4.542 7.446 1.00 0.00 H new ATOM 0 HE1 MET A 5 -26.071 2.443 11.384 1.00 0.00 H new ATOM 0 HE2 MET A 5 -25.951 1.562 9.842 1.00 0.00 H new ATOM 0 HE3 MET A 5 -24.984 3.033 10.104 1.00 0.00 H new ATOM 87 N THR A 6 -27.360 1.012 4.340 1.00 0.00 N ATOM 88 CA THR A 6 -27.482 -0.202 3.546 1.00 0.00 C ATOM 89 C THR A 6 -26.765 -0.027 2.208 1.00 0.00 C ATOM 90 O THR A 6 -26.109 -0.950 1.729 1.00 0.00 O ATOM 91 CB THR A 6 -28.965 -0.552 3.346 1.00 0.00 C ATOM 92 OG1 THR A 6 -29.631 -0.580 4.592 1.00 0.00 O ATOM 93 CG2 THR A 6 -29.136 -1.918 2.675 1.00 0.00 C ATOM 0 H THR A 6 -28.249 1.490 4.486 1.00 0.00 H new ATOM 0 HA THR A 6 -27.009 -1.030 4.075 1.00 0.00 H new ATOM 0 HB THR A 6 -29.394 0.216 2.702 1.00 0.00 H new ATOM 0 HG1 THR A 6 -29.804 0.337 4.891 1.00 0.00 H new ATOM 0 HG21 THR A 6 -30.198 -2.132 2.550 1.00 0.00 H new ATOM 0 HG22 THR A 6 -28.651 -1.907 1.699 1.00 0.00 H new ATOM 0 HG23 THR A 6 -28.682 -2.689 3.298 1.00 0.00 H new ATOM 101 N ALA A 7 -26.888 1.165 1.616 1.00 0.00 N ATOM 102 CA ALA A 7 -26.211 1.506 0.374 1.00 0.00 C ATOM 103 C ALA A 7 -24.702 1.564 0.604 1.00 0.00 C ATOM 104 O ALA A 7 -23.950 0.767 0.046 1.00 0.00 O ATOM 105 CB ALA A 7 -26.762 2.822 -0.183 1.00 0.00 C ATOM 0 H ALA A 7 -27.463 1.919 1.991 1.00 0.00 H new ATOM 0 HA ALA A 7 -26.401 0.734 -0.372 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -26.248 3.067 -1.112 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -27.830 2.717 -0.376 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -26.601 3.620 0.542 1.00 0.00 H new ATOM 111 N CYS A 8 -24.276 2.499 1.455 1.00 0.00 N ATOM 112 CA CYS A 8 -22.883 2.727 1.814 1.00 0.00 C ATOM 113 C CYS A 8 -22.498 1.824 2.983 1.00 0.00 C ATOM 114 O CYS A 8 -22.096 2.295 4.046 1.00 0.00 O ATOM 115 CB CYS A 8 -22.664 4.211 2.139 1.00 0.00 C ATOM 116 SG CYS A 8 -23.070 5.234 0.700 1.00 0.00 S ATOM 0 H CYS A 8 -24.916 3.138 1.927 1.00 0.00 H new ATOM 0 HA CYS A 8 -22.237 2.475 0.973 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -23.285 4.500 2.987 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -21.627 4.377 2.432 1.00 0.00 H new ATOM 0 HG CYS A 8 -22.882 6.487 0.991 1.00 0.00 H new ATOM 122 N GLN A 9 -22.617 0.512 2.763 1.00 0.00 N ATOM 123 CA GLN A 9 -22.273 -0.523 3.716 1.00 0.00 C ATOM 124 C GLN A 9 -20.759 -0.761 3.750 1.00 0.00 C ATOM 125 O GLN A 9 -20.003 -0.150 2.994 1.00 0.00 O ATOM 126 CB GLN A 9 -23.074 -1.781 3.364 1.00 0.00 C ATOM 127 CG GLN A 9 -22.714 -2.388 2.002 1.00 0.00 C ATOM 128 CD GLN A 9 -23.493 -3.674 1.743 1.00 0.00 C ATOM 129 OE1 GLN A 9 -22.922 -4.762 1.752 1.00 0.00 O ATOM 130 NE2 GLN A 9 -24.801 -3.557 1.510 1.00 0.00 N ATOM 0 H GLN A 9 -22.969 0.138 1.882 1.00 0.00 H new ATOM 0 HA GLN A 9 -22.539 -0.217 4.728 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -22.913 -2.531 4.139 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -24.136 -1.537 3.372 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -22.926 -1.667 1.213 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -21.644 -2.595 1.965 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -25.239 -2.636 1.511 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -25.364 -4.389 1.331 1.00 0.00 H new ATOM 139 N GLY A 10 -20.319 -1.671 4.626 1.00 0.00 N ATOM 140 CA GLY A 10 -18.911 -1.955 4.875 1.00 0.00 C ATOM 141 C GLY A 10 -18.309 -2.941 3.871 1.00 0.00 C ATOM 142 O GLY A 10 -17.357 -3.646 4.201 1.00 0.00 O ATOM 0 H GLY A 10 -20.949 -2.240 5.191 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -18.347 -1.023 4.842 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -18.801 -2.358 5.882 1.00 0.00 H new ATOM 146 N VAL A 11 -18.845 -2.979 2.646 1.00 0.00 N ATOM 147 CA VAL A 11 -18.317 -3.786 1.553 1.00 0.00 C ATOM 148 C VAL A 11 -16.986 -3.226 1.040 1.00 0.00 C ATOM 149 O VAL A 11 -16.122 -3.986 0.602 1.00 0.00 O ATOM 150 CB VAL A 11 -19.374 -3.967 0.461 1.00 0.00 C ATOM 151 CG1 VAL A 11 -19.610 -2.657 -0.271 1.00 0.00 C ATOM 152 CG2 VAL A 11 -18.982 -5.059 -0.542 1.00 0.00 C ATOM 0 H VAL A 11 -19.671 -2.439 2.387 1.00 0.00 H new ATOM 0 HA VAL A 11 -18.087 -4.784 1.925 1.00 0.00 H new ATOM 0 HB VAL A 11 -20.295 -4.280 0.953 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -20.364 -2.803 -1.044 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -19.956 -1.903 0.436 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -18.679 -2.324 -0.730 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -19.760 -5.154 -1.299 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -18.040 -4.792 -1.021 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -18.867 -6.009 -0.019 1.00 0.00 H new ATOM 162 N GLY A 12 -16.830 -1.897 1.090 1.00 0.00 N ATOM 163 CA GLY A 12 -15.680 -1.202 0.549 1.00 0.00 C ATOM 164 C GLY A 12 -15.932 -0.939 -0.929 1.00 0.00 C ATOM 165 O GLY A 12 -15.636 -1.786 -1.769 1.00 0.00 O ATOM 0 H GLY A 12 -17.516 -1.275 1.517 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -15.519 -0.264 1.080 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.778 -1.801 0.680 1.00 0.00 H new ATOM 169 N GLY A 13 -16.498 0.232 -1.237 1.00 0.00 N ATOM 170 CA GLY A 13 -16.790 0.648 -2.602 1.00 0.00 C ATOM 171 C GLY A 13 -15.519 0.753 -3.455 1.00 0.00 C ATOM 172 O GLY A 13 -14.419 0.805 -2.909 1.00 0.00 O ATOM 0 H GLY A 13 -16.767 0.921 -0.535 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -17.476 -0.065 -3.059 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -17.297 1.613 -2.586 1.00 0.00 H new ATOM 176 N PRO A 14 -15.659 0.790 -4.791 1.00 0.00 N ATOM 177 CA PRO A 14 -14.554 0.798 -5.750 1.00 0.00 C ATOM 178 C PRO A 14 -13.564 1.921 -5.482 1.00 0.00 C ATOM 179 O PRO A 14 -12.363 1.699 -5.389 1.00 0.00 O ATOM 180 CB PRO A 14 -15.212 1.025 -7.114 1.00 0.00 C ATOM 181 CG PRO A 14 -16.621 1.540 -6.826 1.00 0.00 C ATOM 182 CD PRO A 14 -16.937 0.908 -5.474 1.00 0.00 C ATOM 0 HA PRO A 14 -13.990 -0.133 -5.688 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -14.647 1.747 -7.704 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -15.246 0.100 -7.689 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -16.653 2.629 -6.782 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -17.330 1.231 -7.594 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -17.631 1.527 -4.904 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -17.407 -0.068 -5.597 1.00 0.00 H new ATOM 190 N GLY A 15 -14.107 3.127 -5.360 1.00 0.00 N ATOM 191 CA GLY A 15 -13.379 4.349 -5.041 1.00 0.00 C ATOM 192 C GLY A 15 -12.417 4.193 -3.856 1.00 0.00 C ATOM 193 O GLY A 15 -11.329 4.768 -3.876 1.00 0.00 O ATOM 0 H GLY A 15 -15.107 3.286 -5.486 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -12.815 4.667 -5.918 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -14.094 5.141 -4.818 1.00 0.00 H new ATOM 197 N HIS A 16 -12.799 3.417 -2.830 1.00 0.00 N ATOM 198 CA HIS A 16 -11.924 3.111 -1.702 1.00 0.00 C ATOM 199 C HIS A 16 -11.092 1.877 -1.962 1.00 0.00 C ATOM 200 O HIS A 16 -9.974 1.823 -1.481 1.00 0.00 O ATOM 201 CB HIS A 16 -12.726 2.878 -0.418 1.00 0.00 C ATOM 202 CG HIS A 16 -11.859 2.723 0.807 1.00 0.00 C ATOM 203 ND1 HIS A 16 -11.451 3.798 1.581 1.00 0.00 N ATOM 204 CD2 HIS A 16 -11.314 1.586 1.349 1.00 0.00 C ATOM 205 CE1 HIS A 16 -10.665 3.292 2.545 1.00 0.00 C ATOM 206 NE2 HIS A 16 -10.554 1.958 2.440 1.00 0.00 N ATOM 0 H HIS A 16 -13.722 2.988 -2.765 1.00 0.00 H new ATOM 0 HA HIS A 16 -11.272 3.976 -1.581 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -13.409 3.714 -0.268 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -13.338 1.984 -0.537 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -11.455 0.579 0.986 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -10.183 3.884 3.309 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -10.014 1.341 3.047 1.00 0.00 H new ATOM 215 N LYS A 17 -11.610 0.888 -2.686 1.00 0.00 N ATOM 216 CA LYS A 17 -10.839 -0.280 -3.070 1.00 0.00 C ATOM 217 C LYS A 17 -9.622 0.150 -3.902 1.00 0.00 C ATOM 218 O LYS A 17 -8.581 -0.502 -3.870 1.00 0.00 O ATOM 219 CB LYS A 17 -11.758 -1.249 -3.811 1.00 0.00 C ATOM 220 CG LYS A 17 -12.698 -2.001 -2.859 1.00 0.00 C ATOM 221 CD LYS A 17 -12.016 -3.223 -2.226 1.00 0.00 C ATOM 222 CE LYS A 17 -12.843 -3.811 -1.075 1.00 0.00 C ATOM 223 NZ LYS A 17 -14.186 -4.240 -1.506 1.00 0.00 N ATOM 0 H LYS A 17 -12.574 0.878 -3.020 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.448 -0.797 -2.194 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -12.349 -0.698 -4.543 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -11.154 -1.968 -4.365 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.034 -1.325 -2.073 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -13.585 -2.323 -3.404 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.861 -3.987 -2.988 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.031 -2.937 -1.856 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.313 -4.663 -0.649 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.939 -3.067 -0.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.691 -4.660 -0.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.717 -3.418 -1.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.098 -4.945 -2.265 1.00 0.00 H new ATOM 237 N ALA A 18 -9.746 1.279 -4.607 1.00 0.00 N ATOM 238 CA ALA A 18 -8.673 1.902 -5.353 1.00 0.00 C ATOM 239 C ALA A 18 -7.668 2.499 -4.367 1.00 0.00 C ATOM 240 O ALA A 18 -6.464 2.325 -4.544 1.00 0.00 O ATOM 241 CB ALA A 18 -9.257 2.977 -6.274 1.00 0.00 C ATOM 0 H ALA A 18 -10.626 1.792 -4.670 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.157 1.168 -5.972 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.453 3.449 -6.838 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -9.964 2.519 -6.965 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -9.770 3.729 -5.675 1.00 0.00 H new ATOM 247 N ARG A 19 -8.155 3.182 -3.318 1.00 0.00 N ATOM 248 CA ARG A 19 -7.285 3.814 -2.332 1.00 0.00 C ATOM 249 C ARG A 19 -6.560 2.768 -1.476 1.00 0.00 C ATOM 250 O ARG A 19 -5.389 2.933 -1.142 1.00 0.00 O ATOM 251 CB ARG A 19 -8.133 4.769 -1.485 1.00 0.00 C ATOM 252 CG ARG A 19 -7.287 5.622 -0.532 1.00 0.00 C ATOM 253 CD ARG A 19 -8.149 6.631 0.238 1.00 0.00 C ATOM 254 NE ARG A 19 -8.678 7.692 -0.635 1.00 0.00 N ATOM 255 CZ ARG A 19 -9.889 7.726 -1.220 1.00 0.00 C ATOM 256 NH1 ARG A 19 -10.759 6.714 -1.082 1.00 0.00 N ATOM 257 NH2 ARG A 19 -10.231 8.788 -1.961 1.00 0.00 N ATOM 0 H ARG A 19 -9.151 3.307 -3.137 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.503 4.383 -2.835 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.703 5.424 -2.144 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.855 4.192 -0.907 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.767 4.974 0.173 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.523 6.153 -1.099 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.978 6.108 0.715 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.555 7.080 1.034 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.062 8.484 -0.815 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.507 5.898 -0.525 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.672 6.761 -1.534 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.576 9.561 -2.077 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.147 8.824 -2.409 1.00 0.00 H new ATOM 271 N VAL A 20 -7.272 1.695 -1.125 1.00 0.00 N ATOM 272 CA VAL A 20 -6.823 0.631 -0.245 1.00 0.00 C ATOM 273 C VAL A 20 -5.798 -0.227 -0.978 1.00 0.00 C ATOM 274 O VAL A 20 -4.808 -0.644 -0.378 1.00 0.00 O ATOM 275 CB VAL A 20 -8.042 -0.136 0.323 1.00 0.00 C ATOM 276 CG1 VAL A 20 -8.431 -1.404 -0.431 1.00 0.00 C ATOM 277 CG2 VAL A 20 -7.818 -0.475 1.801 1.00 0.00 C ATOM 0 H VAL A 20 -8.221 1.544 -1.466 1.00 0.00 H new ATOM 0 HA VAL A 20 -6.307 1.026 0.630 1.00 0.00 H new ATOM 0 HB VAL A 20 -8.879 0.551 0.196 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -9.295 -1.862 0.050 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -8.680 -1.152 -1.462 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.596 -2.104 -0.420 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -8.684 -1.014 2.186 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.929 -1.098 1.901 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.682 0.445 2.369 1.00 0.00 H new ATOM 287 N LEU A 21 -6.014 -0.456 -2.281 1.00 0.00 N ATOM 288 CA LEU A 21 -5.044 -1.145 -3.104 1.00 0.00 C ATOM 289 C LEU A 21 -3.819 -0.254 -3.145 1.00 0.00 C ATOM 290 O LEU A 21 -2.761 -0.725 -2.769 1.00 0.00 O ATOM 291 CB LEU A 21 -5.566 -1.366 -4.526 1.00 0.00 C ATOM 292 CG LEU A 21 -4.461 -1.884 -5.472 1.00 0.00 C ATOM 293 CD1 LEU A 21 -4.257 -3.394 -5.331 1.00 0.00 C ATOM 294 CD2 LEU A 21 -4.841 -1.512 -6.900 1.00 0.00 C ATOM 0 H LEU A 21 -6.858 -0.168 -2.777 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.827 -2.129 -2.690 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.389 -2.081 -4.504 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.967 -0.430 -4.915 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.511 -1.419 -5.207 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.472 -3.720 -6.013 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.968 -3.628 -4.306 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.186 -3.911 -5.573 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.073 -1.869 -7.586 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.796 -1.972 -7.154 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.926 -0.429 -6.983 1.00 0.00 H new ATOM 306 N ALA A 22 -3.958 1.004 -3.595 1.00 0.00 N ATOM 307 CA ALA A 22 -2.854 1.948 -3.746 1.00 0.00 C ATOM 308 C ALA A 22 -1.951 1.981 -2.512 1.00 0.00 C ATOM 309 O ALA A 22 -0.727 2.025 -2.635 1.00 0.00 O ATOM 310 CB ALA A 22 -3.395 3.343 -4.067 1.00 0.00 C ATOM 0 H ALA A 22 -4.860 1.394 -3.867 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.238 1.607 -4.578 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.564 4.039 -4.178 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.965 3.308 -4.996 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.043 3.677 -3.257 1.00 0.00 H new ATOM 316 N GLU A 23 -2.560 1.916 -1.325 1.00 0.00 N ATOM 317 CA GLU A 23 -1.853 1.861 -0.061 1.00 0.00 C ATOM 318 C GLU A 23 -1.026 0.590 0.045 1.00 0.00 C ATOM 319 O GLU A 23 0.135 0.621 0.447 1.00 0.00 O ATOM 320 CB GLU A 23 -2.879 1.923 1.075 1.00 0.00 C ATOM 321 CG GLU A 23 -2.233 2.341 2.399 1.00 0.00 C ATOM 322 CD GLU A 23 -3.257 2.364 3.529 1.00 0.00 C ATOM 323 OE1 GLU A 23 -3.192 1.523 4.423 1.00 0.00 O ATOM 324 OE2 GLU A 23 -4.200 3.346 3.460 1.00 0.00 O ATOM 0 H GLU A 23 -3.575 1.900 -1.223 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.168 2.707 0.007 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.667 2.630 0.815 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.351 0.948 1.192 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.428 1.650 2.648 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.784 3.328 2.292 1.00 0.00 H new ATOM 332 N ALA A 24 -1.660 -0.530 -0.296 1.00 0.00 N ATOM 333 CA ALA A 24 -1.076 -1.846 -0.157 1.00 0.00 C ATOM 334 C ALA A 24 -0.008 -2.093 -1.198 1.00 0.00 C ATOM 335 O ALA A 24 0.987 -2.725 -0.881 1.00 0.00 O ATOM 336 CB ALA A 24 -2.145 -2.938 -0.240 1.00 0.00 C ATOM 0 H ALA A 24 -2.605 -0.540 -0.680 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.611 -1.885 0.828 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.675 -3.916 -0.132 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.874 -2.795 0.558 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.648 -2.882 -1.205 1.00 0.00 H new ATOM 342 N MET A 25 -0.193 -1.641 -2.439 1.00 0.00 N ATOM 343 CA MET A 25 0.782 -1.930 -3.466 1.00 0.00 C ATOM 344 C MET A 25 2.040 -1.114 -3.194 1.00 0.00 C ATOM 345 O MET A 25 3.143 -1.619 -3.382 1.00 0.00 O ATOM 346 CB MET A 25 0.190 -1.813 -4.870 1.00 0.00 C ATOM 347 CG MET A 25 -0.519 -0.523 -5.278 1.00 0.00 C ATOM 348 SD MET A 25 0.481 0.984 -5.445 1.00 0.00 S ATOM 349 CE MET A 25 1.671 0.471 -6.711 1.00 0.00 C ATOM 0 H MET A 25 -0.993 -1.086 -2.743 1.00 0.00 H new ATOM 0 HA MET A 25 1.087 -2.976 -3.428 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.999 -1.981 -5.581 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.520 -2.631 -4.995 1.00 0.00 H new ATOM 0 HG2 MET A 25 -1.015 -0.702 -6.232 1.00 0.00 H new ATOM 0 HG3 MET A 25 -1.301 -0.325 -4.545 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.213 1.343 -7.075 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.376 -0.241 -6.281 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.141 0.001 -7.540 1.00 0.00 H new ATOM 359 N SER A 26 1.875 0.106 -2.668 1.00 0.00 N ATOM 360 CA SER A 26 2.987 0.936 -2.247 1.00 0.00 C ATOM 361 C SER A 26 3.756 0.231 -1.126 1.00 0.00 C ATOM 362 O SER A 26 4.981 0.268 -1.103 1.00 0.00 O ATOM 363 CB SER A 26 2.467 2.308 -1.806 1.00 0.00 C ATOM 364 OG SER A 26 3.544 3.150 -1.457 1.00 0.00 O ATOM 0 H SER A 26 0.961 0.537 -2.526 1.00 0.00 H new ATOM 0 HA SER A 26 3.675 1.092 -3.078 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.888 2.761 -2.611 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.795 2.194 -0.955 1.00 0.00 H new ATOM 0 HG SER A 26 3.199 4.024 -1.178 1.00 0.00 H new ATOM 370 N GLN A 27 3.040 -0.435 -0.216 1.00 0.00 N ATOM 371 CA GLN A 27 3.600 -1.084 0.961 1.00 0.00 C ATOM 372 C GLN A 27 4.266 -2.421 0.618 1.00 0.00 C ATOM 373 O GLN A 27 5.303 -2.760 1.179 1.00 0.00 O ATOM 374 CB GLN A 27 2.453 -1.318 1.955 1.00 0.00 C ATOM 375 CG GLN A 27 2.966 -1.699 3.349 1.00 0.00 C ATOM 376 CD GLN A 27 1.828 -1.921 4.345 1.00 0.00 C ATOM 377 OE1 GLN A 27 0.652 -1.858 3.991 1.00 0.00 O ATOM 378 NE2 GLN A 27 2.178 -2.186 5.605 1.00 0.00 N ATOM 0 H GLN A 27 2.027 -0.537 -0.284 1.00 0.00 H new ATOM 0 HA GLN A 27 4.372 -0.443 1.387 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.846 -0.415 2.027 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.804 -2.109 1.579 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.566 -2.606 3.278 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.622 -0.912 3.720 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.164 -2.230 5.862 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.459 -2.344 6.311 1.00 0.00 H new ATOM 387 N VAL A 28 3.653 -3.200 -0.274 1.00 0.00 N ATOM 388 CA VAL A 28 4.111 -4.526 -0.672 1.00 0.00 C ATOM 389 C VAL A 28 5.385 -4.364 -1.494 1.00 0.00 C ATOM 390 O VAL A 28 6.397 -5.011 -1.232 1.00 0.00 O ATOM 391 CB VAL A 28 2.995 -5.224 -1.468 1.00 0.00 C ATOM 392 CG1 VAL A 28 3.475 -6.521 -2.133 1.00 0.00 C ATOM 393 CG2 VAL A 28 1.792 -5.548 -0.569 1.00 0.00 C ATOM 0 H VAL A 28 2.799 -2.914 -0.752 1.00 0.00 H new ATOM 0 HA VAL A 28 4.337 -5.147 0.195 1.00 0.00 H new ATOM 0 HB VAL A 28 2.698 -4.522 -2.247 1.00 0.00 H new ATOM 0 HG11 VAL A 28 2.650 -6.975 -2.682 1.00 0.00 H new ATOM 0 HG12 VAL A 28 4.290 -6.297 -2.822 1.00 0.00 H new ATOM 0 HG13 VAL A 28 3.826 -7.214 -1.368 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.019 -6.041 -1.159 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.109 -6.208 0.238 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.394 -4.625 -0.148 1.00 0.00 H new ATOM 403 N THR A 29 5.330 -3.465 -2.477 1.00 0.00 N ATOM 404 CA THR A 29 6.488 -3.110 -3.288 1.00 0.00 C ATOM 405 C THR A 29 7.582 -2.482 -2.429 1.00 0.00 C ATOM 406 O THR A 29 8.757 -2.723 -2.678 1.00 0.00 O ATOM 407 CB THR A 29 6.059 -2.272 -4.488 1.00 0.00 C ATOM 408 OG1 THR A 29 6.813 -2.603 -5.636 1.00 0.00 O ATOM 409 CG2 THR A 29 6.150 -0.779 -4.253 1.00 0.00 C ATOM 0 H THR A 29 4.479 -2.964 -2.731 1.00 0.00 H new ATOM 0 HA THR A 29 6.938 -4.011 -3.705 1.00 0.00 H new ATOM 0 HB THR A 29 5.008 -2.515 -4.643 1.00 0.00 H new ATOM 0 HG1 THR A 29 6.517 -2.053 -6.391 1.00 0.00 H new ATOM 0 HG21 THR A 29 5.829 -0.249 -5.150 1.00 0.00 H new ATOM 0 HG22 THR A 29 5.506 -0.502 -3.418 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.180 -0.509 -4.022 1.00 0.00 H new ATOM 417 N ASN A 30 7.196 -1.710 -1.405 1.00 0.00 N ATOM 418 CA ASN A 30 8.143 -1.150 -0.440 1.00 0.00 C ATOM 419 C ASN A 30 8.819 -2.290 0.314 1.00 0.00 C ATOM 420 O ASN A 30 10.023 -2.263 0.536 1.00 0.00 O ATOM 421 CB ASN A 30 7.470 -0.222 0.579 1.00 0.00 C ATOM 422 CG ASN A 30 8.427 0.249 1.676 1.00 0.00 C ATOM 423 OD1 ASN A 30 8.205 -0.032 2.851 1.00 0.00 O ATOM 424 ND2 ASN A 30 9.495 0.958 1.309 1.00 0.00 N ATOM 0 H ASN A 30 6.224 -1.459 -1.225 1.00 0.00 H new ATOM 0 HA ASN A 30 8.866 -0.559 -1.002 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.064 0.646 0.060 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.628 -0.742 1.036 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.157 1.284 2.013 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.650 1.174 0.324 1.00 0.00 H new ATOM 431 N SER A 31 8.040 -3.297 0.713 1.00 0.00 N ATOM 432 CA SER A 31 8.556 -4.433 1.464 1.00 0.00 C ATOM 433 C SER A 31 9.598 -5.176 0.634 1.00 0.00 C ATOM 434 O SER A 31 10.535 -5.730 1.198 1.00 0.00 O ATOM 435 CB SER A 31 7.429 -5.361 1.934 1.00 0.00 C ATOM 436 OG SER A 31 6.572 -4.679 2.823 1.00 0.00 O ATOM 0 H SER A 31 7.039 -3.344 0.524 1.00 0.00 H new ATOM 0 HA SER A 31 9.042 -4.060 2.365 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.862 -5.720 1.075 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.851 -6.237 2.426 1.00 0.00 H new ATOM 0 HG SER A 31 6.083 -3.982 2.337 1.00 0.00 H new ATOM 442 N ALA A 32 9.449 -5.154 -0.695 1.00 0.00 N ATOM 443 CA ALA A 32 10.422 -5.714 -1.625 1.00 0.00 C ATOM 444 C ALA A 32 11.548 -4.716 -1.923 1.00 0.00 C ATOM 445 O ALA A 32 12.672 -5.129 -2.192 1.00 0.00 O ATOM 446 CB ALA A 32 9.720 -6.180 -2.893 1.00 0.00 C ATOM 0 H ALA A 32 8.638 -4.741 -1.155 1.00 0.00 H new ATOM 0 HA ALA A 32 10.892 -6.582 -1.162 1.00 0.00 H new ATOM 0 HB1 ALA A 32 10.454 -6.597 -3.583 1.00 0.00 H new ATOM 0 HB2 ALA A 32 8.983 -6.943 -2.642 1.00 0.00 H new ATOM 0 HB3 ALA A 32 9.220 -5.334 -3.364 1.00 0.00 H new ATOM 452 N THR A 33 11.284 -3.405 -1.857 1.00 0.00 N ATOM 453 CA THR A 33 12.315 -2.383 -2.011 1.00 0.00 C ATOM 454 C THR A 33 13.317 -2.515 -0.871 1.00 0.00 C ATOM 455 O THR A 33 14.506 -2.296 -1.076 1.00 0.00 O ATOM 456 CB THR A 33 11.705 -0.968 -2.092 1.00 0.00 C ATOM 457 OG1 THR A 33 12.228 -0.303 -3.223 1.00 0.00 O ATOM 458 CG2 THR A 33 11.935 -0.067 -0.865 1.00 0.00 C ATOM 0 H THR A 33 10.350 -3.028 -1.695 1.00 0.00 H new ATOM 0 HA THR A 33 12.838 -2.537 -2.955 1.00 0.00 H new ATOM 0 HB THR A 33 10.629 -1.132 -2.149 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.843 0.596 -3.281 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.464 0.902 -1.031 1.00 0.00 H new ATOM 0 HG22 THR A 33 11.499 -0.536 0.017 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.005 0.072 -0.711 1.00 0.00 H new ATOM 466 N ILE A 34 12.831 -2.906 0.315 1.00 0.00 N ATOM 467 CA ILE A 34 13.664 -3.182 1.470 1.00 0.00 C ATOM 468 C ILE A 34 14.617 -4.329 1.140 1.00 0.00 C ATOM 469 O ILE A 34 15.753 -4.287 1.592 1.00 0.00 O ATOM 470 CB ILE A 34 12.804 -3.471 2.717 1.00 0.00 C ATOM 471 CG1 ILE A 34 12.041 -2.225 3.206 1.00 0.00 C ATOM 472 CG2 ILE A 34 13.644 -4.051 3.863 1.00 0.00 C ATOM 473 CD1 ILE A 34 12.901 -1.195 3.944 1.00 0.00 C ATOM 0 H ILE A 34 11.835 -3.038 0.491 1.00 0.00 H new ATOM 0 HA ILE A 34 14.261 -2.302 1.710 1.00 0.00 H new ATOM 0 HB ILE A 34 12.070 -4.215 2.409 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.576 -1.741 2.347 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.235 -2.545 3.867 1.00 0.00 H new ATOM 0 HG21 ILE A 34 13.003 -4.241 4.724 1.00 0.00 H new ATOM 0 HG22 ILE A 34 14.105 -4.985 3.540 1.00 0.00 H new ATOM 0 HG23 ILE A 34 14.422 -3.340 4.140 1.00 0.00 H new ATOM 0 HD11 ILE A 34 12.279 -0.354 4.250 1.00 0.00 H new ATOM 0 HD12 ILE A 34 13.346 -1.657 4.825 1.00 0.00 H new ATOM 0 HD13 ILE A 34 13.691 -0.840 3.283 1.00 0.00 H new ATOM 485 N MET A 35 14.174 -5.321 0.352 1.00 0.00 N ATOM 486 CA MET A 35 14.967 -6.488 -0.041 1.00 0.00 C ATOM 487 C MET A 35 16.095 -6.088 -0.986 1.00 0.00 C ATOM 488 O MET A 35 17.227 -6.540 -0.827 1.00 0.00 O ATOM 489 CB MET A 35 14.095 -7.551 -0.707 1.00 0.00 C ATOM 490 CG MET A 35 12.925 -7.935 0.185 1.00 0.00 C ATOM 491 SD MET A 35 13.341 -8.714 1.769 1.00 0.00 S ATOM 492 CE MET A 35 11.675 -8.960 2.433 1.00 0.00 C ATOM 0 H MET A 35 13.231 -5.331 -0.037 1.00 0.00 H new ATOM 0 HA MET A 35 15.397 -6.908 0.868 1.00 0.00 H new ATOM 0 HB2 MET A 35 13.722 -7.176 -1.660 1.00 0.00 H new ATOM 0 HB3 MET A 35 14.695 -8.434 -0.925 1.00 0.00 H new ATOM 0 HG2 MET A 35 12.341 -7.037 0.389 1.00 0.00 H new ATOM 0 HG3 MET A 35 12.280 -8.615 -0.371 1.00 0.00 H new ATOM 0 HE1 MET A 35 11.740 -9.433 3.413 1.00 0.00 H new ATOM 0 HE2 MET A 35 11.175 -7.996 2.528 1.00 0.00 H new ATOM 0 HE3 MET A 35 11.105 -9.599 1.758 1.00 0.00 H new ATOM 502 N MET A 36 15.777 -5.235 -1.966 1.00 0.00 N ATOM 503 CA MET A 36 16.747 -4.713 -2.919 1.00 0.00 C ATOM 504 C MET A 36 17.800 -3.923 -2.154 1.00 0.00 C ATOM 505 O MET A 36 18.999 -4.162 -2.280 1.00 0.00 O ATOM 506 CB MET A 36 16.035 -3.809 -3.934 1.00 0.00 C ATOM 507 CG MET A 36 15.021 -4.574 -4.785 1.00 0.00 C ATOM 508 SD MET A 36 15.740 -5.740 -5.972 1.00 0.00 S ATOM 509 CE MET A 36 14.218 -6.404 -6.694 1.00 0.00 C ATOM 0 H MET A 36 14.830 -4.888 -2.116 1.00 0.00 H new ATOM 0 HA MET A 36 17.225 -5.530 -3.459 1.00 0.00 H new ATOM 0 HB2 MET A 36 15.527 -3.003 -3.405 1.00 0.00 H new ATOM 0 HB3 MET A 36 16.776 -3.345 -4.585 1.00 0.00 H new ATOM 0 HG2 MET A 36 14.352 -5.121 -4.121 1.00 0.00 H new ATOM 0 HG3 MET A 36 14.411 -3.854 -5.330 1.00 0.00 H new ATOM 0 HE1 MET A 36 14.469 -7.145 -7.453 1.00 0.00 H new ATOM 0 HE2 MET A 36 13.619 -6.873 -5.913 1.00 0.00 H new ATOM 0 HE3 MET A 36 13.649 -5.595 -7.151 1.00 0.00 H new ATOM 519 N GLN A 37 17.303 -3.006 -1.325 1.00 0.00 N ATOM 520 CA GLN A 37 18.037 -2.179 -0.398 1.00 0.00 C ATOM 521 C GLN A 37 18.880 -3.020 0.573 1.00 0.00 C ATOM 522 O GLN A 37 19.929 -2.558 1.013 1.00 0.00 O ATOM 523 CB GLN A 37 16.987 -1.306 0.295 1.00 0.00 C ATOM 524 CG GLN A 37 17.578 -0.505 1.437 1.00 0.00 C ATOM 525 CD GLN A 37 16.731 0.697 1.850 1.00 0.00 C ATOM 526 OE1 GLN A 37 17.273 1.723 2.253 1.00 0.00 O ATOM 527 NE2 GLN A 37 15.404 0.588 1.753 1.00 0.00 N ATOM 0 H GLN A 37 16.301 -2.816 -1.290 1.00 0.00 H new ATOM 0 HA GLN A 37 18.773 -1.552 -0.902 1.00 0.00 H new ATOM 0 HB2 GLN A 37 16.543 -0.627 -0.433 1.00 0.00 H new ATOM 0 HB3 GLN A 37 16.183 -1.937 0.673 1.00 0.00 H new ATOM 0 HG2 GLN A 37 17.708 -1.160 2.299 1.00 0.00 H new ATOM 0 HG3 GLN A 37 18.570 -0.157 1.149 1.00 0.00 H new ATOM 0 HE21 GLN A 37 14.987 -0.279 1.414 1.00 0.00 H new ATOM 0 HE22 GLN A 37 14.807 1.372 2.018 1.00 0.00 H new ATOM 536 N ARG A 38 18.464 -4.260 0.869 1.00 0.00 N ATOM 537 CA ARG A 38 19.182 -5.245 1.687 1.00 0.00 C ATOM 538 C ARG A 38 20.354 -5.893 0.923 1.00 0.00 C ATOM 539 O ARG A 38 20.556 -7.107 0.907 1.00 0.00 O ATOM 540 CB ARG A 38 18.183 -6.302 2.181 1.00 0.00 C ATOM 541 CG ARG A 38 18.223 -6.516 3.698 1.00 0.00 C ATOM 542 CD ARG A 38 17.497 -5.354 4.392 1.00 0.00 C ATOM 543 NE ARG A 38 17.397 -5.557 5.842 1.00 0.00 N ATOM 544 CZ ARG A 38 16.672 -4.781 6.666 1.00 0.00 C ATOM 545 NH1 ARG A 38 16.022 -3.704 6.199 1.00 0.00 N ATOM 546 NH2 ARG A 38 16.597 -5.088 7.968 1.00 0.00 N ATOM 0 H ARG A 38 17.573 -4.620 0.527 1.00 0.00 H new ATOM 0 HA ARG A 38 19.625 -4.734 2.541 1.00 0.00 H new ATOM 0 HB2 ARG A 38 17.176 -6.003 1.890 1.00 0.00 H new ATOM 0 HB3 ARG A 38 18.391 -7.249 1.682 1.00 0.00 H new ATOM 0 HG2 ARG A 38 17.749 -7.463 3.956 1.00 0.00 H new ATOM 0 HG3 ARG A 38 19.256 -6.573 4.042 1.00 0.00 H new ATOM 0 HD2 ARG A 38 18.028 -4.423 4.192 1.00 0.00 H new ATOM 0 HD3 ARG A 38 16.497 -5.248 3.971 1.00 0.00 H new ATOM 0 HE ARG A 38 17.911 -6.337 6.251 1.00 0.00 H new ATOM 0 HH11 ARG A 38 16.075 -3.466 5.208 1.00 0.00 H new ATOM 0 HH12 ARG A 38 15.475 -3.123 6.835 1.00 0.00 H new ATOM 0 HH21 ARG A 38 17.088 -5.906 8.328 1.00 0.00 H new ATOM 0 HH22 ARG A 38 16.049 -4.504 8.599 1.00 0.00 H new ATOM 560 N GLY A 39 21.145 -5.034 0.301 1.00 0.00 N ATOM 561 CA GLY A 39 22.260 -5.339 -0.574 1.00 0.00 C ATOM 562 C GLY A 39 22.721 -4.043 -1.235 1.00 0.00 C ATOM 563 O GLY A 39 23.874 -3.641 -1.076 1.00 0.00 O ATOM 0 H GLY A 39 21.012 -4.028 0.404 1.00 0.00 H new ATOM 0 HA2 GLY A 39 23.076 -5.787 -0.007 1.00 0.00 H new ATOM 0 HA3 GLY A 39 21.961 -6.065 -1.330 1.00 0.00 H new ATOM 567 N ASN A 40 21.797 -3.373 -1.939 1.00 0.00 N ATOM 568 CA ASN A 40 22.018 -2.090 -2.595 1.00 0.00 C ATOM 569 C ASN A 40 21.947 -0.958 -1.565 1.00 0.00 C ATOM 570 O ASN A 40 21.089 -0.081 -1.646 1.00 0.00 O ATOM 571 CB ASN A 40 21.001 -1.897 -3.730 1.00 0.00 C ATOM 572 CG ASN A 40 21.196 -2.916 -4.850 1.00 0.00 C ATOM 573 OD1 ASN A 40 21.948 -2.668 -5.789 1.00 0.00 O ATOM 574 ND2 ASN A 40 20.521 -4.064 -4.760 1.00 0.00 N ATOM 0 H ASN A 40 20.849 -3.726 -2.067 1.00 0.00 H new ATOM 0 HA ASN A 40 23.013 -2.072 -3.039 1.00 0.00 H new ATOM 0 HB2 ASN A 40 19.991 -1.986 -3.331 1.00 0.00 H new ATOM 0 HB3 ASN A 40 21.096 -0.890 -4.135 1.00 0.00 H new ATOM 0 HD21 ASN A 40 20.620 -4.772 -5.487 1.00 0.00 H new ATOM 0 HD22 ASN A 40 19.906 -4.233 -3.964 1.00 0.00 H new ATOM 581 N PHE A 41 22.877 -0.994 -0.605 1.00 0.00 N ATOM 582 CA PHE A 41 23.042 -0.056 0.498 1.00 0.00 C ATOM 583 C PHE A 41 24.293 -0.490 1.261 1.00 0.00 C ATOM 584 O PHE A 41 25.231 0.285 1.442 1.00 0.00 O ATOM 585 CB PHE A 41 21.813 -0.096 1.420 1.00 0.00 C ATOM 586 CG PHE A 41 21.797 0.928 2.538 1.00 0.00 C ATOM 587 CD1 PHE A 41 22.416 0.637 3.770 1.00 0.00 C ATOM 588 CD2 PHE A 41 21.036 2.104 2.401 1.00 0.00 C ATOM 589 CE1 PHE A 41 22.274 1.518 4.856 1.00 0.00 C ATOM 590 CE2 PHE A 41 20.885 2.978 3.491 1.00 0.00 C ATOM 591 CZ PHE A 41 21.500 2.683 4.720 1.00 0.00 C ATOM 0 H PHE A 41 23.580 -1.732 -0.581 1.00 0.00 H new ATOM 0 HA PHE A 41 23.143 0.966 0.131 1.00 0.00 H new ATOM 0 HB2 PHE A 41 20.920 0.044 0.811 1.00 0.00 H new ATOM 0 HB3 PHE A 41 21.745 -1.090 1.862 1.00 0.00 H new ATOM 0 HD1 PHE A 41 23.001 -0.264 3.880 1.00 0.00 H new ATOM 0 HD2 PHE A 41 20.567 2.335 1.456 1.00 0.00 H new ATOM 0 HE1 PHE A 41 22.760 1.299 5.795 1.00 0.00 H new ATOM 0 HE2 PHE A 41 20.296 3.877 3.384 1.00 0.00 H new ATOM 0 HZ PHE A 41 21.378 3.351 5.559 1.00 0.00 H new ATOM 601 N ARG A 42 24.286 -1.763 1.674 1.00 0.00 N ATOM 602 CA ARG A 42 25.381 -2.461 2.327 1.00 0.00 C ATOM 603 C ARG A 42 26.633 -2.418 1.460 1.00 0.00 C ATOM 604 O ARG A 42 27.696 -1.988 1.902 1.00 0.00 O ATOM 605 CB ARG A 42 24.945 -3.913 2.558 1.00 0.00 C ATOM 606 CG ARG A 42 25.977 -4.790 3.282 1.00 0.00 C ATOM 607 CD ARG A 42 26.303 -4.286 4.691 1.00 0.00 C ATOM 608 NE ARG A 42 27.150 -5.251 5.406 1.00 0.00 N ATOM 609 CZ ARG A 42 27.624 -5.079 6.652 1.00 0.00 C ATOM 610 NH1 ARG A 42 27.335 -3.969 7.347 1.00 0.00 N ATOM 611 NH2 ARG A 42 28.393 -6.027 7.204 1.00 0.00 N ATOM 0 H ARG A 42 23.468 -2.359 1.551 1.00 0.00 H new ATOM 0 HA ARG A 42 25.617 -1.981 3.277 1.00 0.00 H new ATOM 0 HB2 ARG A 42 24.021 -3.912 3.136 1.00 0.00 H new ATOM 0 HB3 ARG A 42 24.717 -4.367 1.593 1.00 0.00 H new ATOM 0 HG2 ARG A 42 25.599 -5.810 3.345 1.00 0.00 H new ATOM 0 HG3 ARG A 42 26.893 -4.825 2.693 1.00 0.00 H new ATOM 0 HD2 ARG A 42 26.812 -3.324 4.630 1.00 0.00 H new ATOM 0 HD3 ARG A 42 25.380 -4.123 5.247 1.00 0.00 H new ATOM 0 HE ARG A 42 27.396 -6.114 4.921 1.00 0.00 H new ATOM 0 HH11 ARG A 42 26.750 -3.245 6.931 1.00 0.00 H new ATOM 0 HH12 ARG A 42 27.700 -3.849 8.292 1.00 0.00 H new ATOM 0 HH21 ARG A 42 28.615 -6.873 6.679 1.00 0.00 H new ATOM 0 HH22 ARG A 42 28.756 -5.903 8.149 1.00 0.00 H new ATOM 625 N ASN A 43 26.475 -2.890 0.222 1.00 0.00 N ATOM 626 CA ASN A 43 27.537 -2.978 -0.765 1.00 0.00 C ATOM 627 C ASN A 43 27.989 -1.578 -1.159 1.00 0.00 C ATOM 628 O ASN A 43 29.184 -1.300 -1.227 1.00 0.00 O ATOM 629 CB ASN A 43 27.034 -3.767 -1.979 1.00 0.00 C ATOM 630 CG ASN A 43 28.137 -3.980 -3.014 1.00 0.00 C ATOM 631 OD1 ASN A 43 28.840 -4.986 -2.974 1.00 0.00 O ATOM 632 ND2 ASN A 43 28.287 -3.039 -3.948 1.00 0.00 N ATOM 0 H ASN A 43 25.578 -3.229 -0.125 1.00 0.00 H new ATOM 0 HA ASN A 43 28.396 -3.502 -0.347 1.00 0.00 H new ATOM 0 HB2 ASN A 43 26.652 -4.734 -1.651 1.00 0.00 H new ATOM 0 HB3 ASN A 43 26.202 -3.234 -2.439 1.00 0.00 H new ATOM 0 HD21 ASN A 43 29.007 -3.141 -4.664 1.00 0.00 H new ATOM 0 HD22 ASN A 43 27.682 -2.218 -3.946 1.00 0.00 H new ATOM 639 N GLN A 44 27.004 -0.714 -1.419 1.00 0.00 N ATOM 640 CA GLN A 44 27.172 0.650 -1.854 1.00 0.00 C ATOM 641 C GLN A 44 28.108 1.416 -0.927 1.00 0.00 C ATOM 642 O GLN A 44 29.188 1.843 -1.328 1.00 0.00 O ATOM 643 CB GLN A 44 25.810 1.356 -1.919 1.00 0.00 C ATOM 644 CG GLN A 44 24.871 0.677 -2.911 1.00 0.00 C ATOM 645 CD GLN A 44 23.596 1.483 -3.153 1.00 0.00 C ATOM 646 OE1 GLN A 44 23.247 2.364 -2.371 1.00 0.00 O ATOM 647 NE2 GLN A 44 22.893 1.179 -4.245 1.00 0.00 N ATOM 0 H GLN A 44 26.022 -0.973 -1.323 1.00 0.00 H new ATOM 0 HA GLN A 44 27.618 0.631 -2.848 1.00 0.00 H new ATOM 0 HB2 GLN A 44 25.354 1.359 -0.929 1.00 0.00 H new ATOM 0 HB3 GLN A 44 25.953 2.397 -2.207 1.00 0.00 H new ATOM 0 HG2 GLN A 44 25.391 0.532 -3.858 1.00 0.00 H new ATOM 0 HG3 GLN A 44 24.607 -0.312 -2.538 1.00 0.00 H new ATOM 0 HE21 GLN A 44 23.216 0.441 -4.870 1.00 0.00 H new ATOM 0 HE22 GLN A 44 22.033 1.685 -4.455 1.00 0.00 H new ATOM 656 N ARG A 45 27.645 1.589 0.313 1.00 0.00 N ATOM 657 CA ARG A 45 28.286 2.370 1.355 1.00 0.00 C ATOM 658 C ARG A 45 28.473 3.803 0.854 1.00 0.00 C ATOM 659 O ARG A 45 29.585 4.249 0.581 1.00 0.00 O ATOM 660 CB ARG A 45 29.577 1.692 1.852 1.00 0.00 C ATOM 661 CG ARG A 45 29.819 1.952 3.348 1.00 0.00 C ATOM 662 CD ARG A 45 30.038 3.428 3.705 1.00 0.00 C ATOM 663 NE ARG A 45 30.002 3.622 5.161 1.00 0.00 N ATOM 664 CZ ARG A 45 29.362 4.618 5.801 1.00 0.00 C ATOM 665 NH1 ARG A 45 28.902 5.695 5.149 1.00 0.00 N ATOM 666 NH2 ARG A 45 29.152 4.532 7.120 1.00 0.00 N ATOM 0 H ARG A 45 26.771 1.165 0.625 1.00 0.00 H new ATOM 0 HA ARG A 45 27.651 2.421 2.240 1.00 0.00 H new ATOM 0 HB2 ARG A 45 29.515 0.618 1.675 1.00 0.00 H new ATOM 0 HB3 ARG A 45 30.426 2.061 1.277 1.00 0.00 H new ATOM 0 HG2 ARG A 45 28.966 1.576 3.913 1.00 0.00 H new ATOM 0 HG3 ARG A 45 30.690 1.380 3.668 1.00 0.00 H new ATOM 0 HD2 ARG A 45 30.998 3.764 3.312 1.00 0.00 H new ATOM 0 HD3 ARG A 45 29.269 4.039 3.233 1.00 0.00 H new ATOM 0 HE ARG A 45 30.504 2.945 5.735 1.00 0.00 H new ATOM 0 HH11 ARG A 45 29.033 5.775 4.141 1.00 0.00 H new ATOM 0 HH12 ARG A 45 28.421 6.434 5.661 1.00 0.00 H new ATOM 0 HH21 ARG A 45 29.477 3.714 7.636 1.00 0.00 H new ATOM 0 HH22 ARG A 45 28.667 5.284 7.609 1.00 0.00 H new ATOM 680 N LYS A 46 27.355 4.526 0.743 1.00 0.00 N ATOM 681 CA LYS A 46 27.280 5.894 0.335 1.00 0.00 C ATOM 682 C LYS A 46 27.307 6.695 1.629 1.00 0.00 C ATOM 683 O LYS A 46 28.188 6.554 2.478 1.00 0.00 O ATOM 684 CB LYS A 46 26.053 5.968 -0.605 1.00 0.00 C ATOM 685 CG LYS A 46 25.994 7.236 -1.469 1.00 0.00 C ATOM 686 CD LYS A 46 24.794 7.161 -2.422 1.00 0.00 C ATOM 687 CE LYS A 46 24.647 8.431 -3.268 1.00 0.00 C ATOM 688 NZ LYS A 46 25.783 8.623 -4.188 1.00 0.00 N ATOM 0 H LYS A 46 26.438 4.132 0.952 1.00 0.00 H new ATOM 0 HA LYS A 46 28.089 6.323 -0.256 1.00 0.00 H new ATOM 0 HB2 LYS A 46 26.058 5.096 -1.260 1.00 0.00 H new ATOM 0 HB3 LYS A 46 25.146 5.910 -0.004 1.00 0.00 H new ATOM 0 HG2 LYS A 46 25.910 8.117 -0.833 1.00 0.00 H new ATOM 0 HG3 LYS A 46 26.917 7.342 -2.039 1.00 0.00 H new ATOM 0 HD2 LYS A 46 24.908 6.299 -3.080 1.00 0.00 H new ATOM 0 HD3 LYS A 46 23.883 7.003 -1.845 1.00 0.00 H new ATOM 0 HE2 LYS A 46 23.722 8.378 -3.842 1.00 0.00 H new ATOM 0 HE3 LYS A 46 24.565 9.296 -2.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 25.608 9.456 -4.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 26.654 8.768 -3.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 25.889 7.781 -4.789 1.00 0.00 H new ATOM 702 N ILE A 47 26.291 7.511 1.739 1.00 0.00 N ATOM 703 CA ILE A 47 25.947 8.341 2.884 1.00 0.00 C ATOM 704 C ILE A 47 25.073 7.489 3.805 1.00 0.00 C ATOM 705 O ILE A 47 23.850 7.616 3.816 1.00 0.00 O ATOM 706 CB ILE A 47 25.283 9.660 2.439 1.00 0.00 C ATOM 707 CG1 ILE A 47 26.138 10.449 1.426 1.00 0.00 C ATOM 708 CG2 ILE A 47 24.969 10.552 3.651 1.00 0.00 C ATOM 709 CD1 ILE A 47 27.553 10.794 1.905 1.00 0.00 C ATOM 0 H ILE A 47 25.625 7.628 0.975 1.00 0.00 H new ATOM 0 HA ILE A 47 26.835 8.657 3.432 1.00 0.00 H new ATOM 0 HB ILE A 47 24.356 9.379 1.940 1.00 0.00 H new ATOM 0 HG12 ILE A 47 26.213 9.869 0.506 1.00 0.00 H new ATOM 0 HG13 ILE A 47 25.619 11.375 1.177 1.00 0.00 H new ATOM 0 HG21 ILE A 47 24.501 11.476 3.311 1.00 0.00 H new ATOM 0 HG22 ILE A 47 24.290 10.027 4.323 1.00 0.00 H new ATOM 0 HG23 ILE A 47 25.893 10.786 4.180 1.00 0.00 H new ATOM 0 HD11 ILE A 47 28.076 11.348 1.125 1.00 0.00 H new ATOM 0 HD12 ILE A 47 27.493 11.404 2.806 1.00 0.00 H new ATOM 0 HD13 ILE A 47 28.097 9.875 2.124 1.00 0.00 H new ATOM 721 N VAL A 48 25.727 6.584 4.542 1.00 0.00 N ATOM 722 CA VAL A 48 25.107 5.645 5.467 1.00 0.00 C ATOM 723 C VAL A 48 25.941 5.556 6.753 1.00 0.00 C ATOM 724 O VAL A 48 26.878 6.374 6.902 1.00 0.00 O ATOM 725 CB VAL A 48 24.920 4.270 4.790 1.00 0.00 C ATOM 726 CG1 VAL A 48 24.114 4.381 3.487 1.00 0.00 C ATOM 727 CG2 VAL A 48 26.248 3.570 4.479 1.00 0.00 C ATOM 728 OXT VAL A 48 25.639 4.660 7.569 1.00 0.00 O ATOM 0 H VAL A 48 26.742 6.487 4.505 1.00 0.00 H new ATOM 0 HA VAL A 48 24.114 6.001 5.743 1.00 0.00 H new ATOM 0 HB VAL A 48 24.372 3.670 5.516 1.00 0.00 H new ATOM 0 HG11 VAL A 48 24.005 3.392 3.042 1.00 0.00 H new ATOM 0 HG12 VAL A 48 23.128 4.793 3.703 1.00 0.00 H new ATOM 0 HG13 VAL A 48 24.637 5.037 2.791 1.00 0.00 H new ATOM 0 HG21 VAL A 48 26.050 2.609 4.004 1.00 0.00 H new ATOM 0 HG22 VAL A 48 26.839 4.192 3.807 1.00 0.00 H new ATOM 0 HG23 VAL A 48 26.801 3.410 5.405 1.00 0.00 H new TER 738 VAL A 48