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= -0.447 (180deg=-1.55!) USER MOD Single : A 4 MET CE :methyl 172:sc= 0 (180deg=-0.0964) USER MOD Single : A 5 MET CE :methyl -174:sc= 0 (180deg=-0.018) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot -28:sc= 0.919 USER MOD Single : A 9 GLN : amide:sc= 0.73 K(o=0.73,f=-0.5) USER MOD Single : A 16 HIS : no HD1:sc= -0.0596 X(o=-0.06,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl -169:sc= 0 (180deg=-0.129) USER MOD Single : A 26 SER OG : rot -13:sc= 0.529 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 102:sc= 1.1 USER MOD Single : A 30 ASN : amide:sc= -0.272 X(o=-0.27,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 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 164:sc= -0.0534 (180deg=-0.376) USER MOD Single : A 37 GLN : amide:sc= -0.067 X(o=-0.067,f=0) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0.19) USER MOD Single : A 43 ASN : amide:sc= -0.0408 X(o=-0.041,f=0) USER MOD Single : A 44 GLN : amide:sc= -0.123 X(o=-0.12,f=0) USER MOD Single : A 46 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0802) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -37.023 8.022 -5.182 1.00 0.00 N ATOM 2 CA LEU A 1 -35.728 7.472 -5.621 1.00 0.00 C ATOM 3 C LEU A 1 -35.219 6.432 -4.622 1.00 0.00 C ATOM 4 O LEU A 1 -35.690 6.385 -3.486 1.00 0.00 O ATOM 5 CB LEU A 1 -34.666 8.569 -5.820 1.00 0.00 C ATOM 6 CG LEU A 1 -34.961 9.658 -6.871 1.00 0.00 C ATOM 7 CD1 LEU A 1 -35.494 9.081 -8.188 1.00 0.00 C ATOM 8 CD2 LEU A 1 -35.875 10.779 -6.359 1.00 0.00 C ATOM 0 H1 LEU A 1 -37.555 8.359 -6.009 1.00 0.00 H new ATOM 0 H2 LEU A 1 -37.569 7.281 -4.698 1.00 0.00 H new ATOM 0 H3 LEU A 1 -36.860 8.815 -4.529 1.00 0.00 H new ATOM 0 HA LEU A 1 -35.897 6.995 -6.587 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -34.506 9.061 -4.861 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -33.728 8.085 -6.091 1.00 0.00 H new ATOM 0 HG LEU A 1 -33.991 10.112 -7.073 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -35.684 9.893 -8.890 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -34.756 8.400 -8.612 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -36.421 8.540 -7.999 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -36.037 11.507 -7.153 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -36.832 10.357 -6.053 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -35.406 11.270 -5.507 1.00 0.00 H new ATOM 21 N GLU A 2 -34.260 5.603 -5.050 1.00 0.00 N ATOM 22 CA GLU A 2 -33.667 4.541 -4.256 1.00 0.00 C ATOM 23 C GLU A 2 -32.622 5.137 -3.307 1.00 0.00 C ATOM 24 O GLU A 2 -31.428 4.859 -3.422 1.00 0.00 O ATOM 25 CB GLU A 2 -33.055 3.486 -5.193 1.00 0.00 C ATOM 26 CG GLU A 2 -34.093 2.730 -6.041 1.00 0.00 C ATOM 27 CD GLU A 2 -34.691 3.543 -7.191 1.00 0.00 C ATOM 28 OE1 GLU A 2 -34.084 4.515 -7.639 1.00 0.00 O ATOM 29 OE2 GLU A 2 -35.903 3.118 -7.650 1.00 0.00 O ATOM 0 H GLU A 2 -33.868 5.662 -5.990 1.00 0.00 H new ATOM 0 HA GLU A 2 -34.427 4.050 -3.649 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -32.343 3.974 -5.858 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -32.493 2.767 -4.597 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -33.625 1.835 -6.451 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -34.901 2.397 -5.390 1.00 0.00 H new ATOM 37 N GLU A 3 -33.086 5.944 -2.344 1.00 0.00 N ATOM 38 CA GLU A 3 -32.258 6.697 -1.404 1.00 0.00 C ATOM 39 C GLU A 3 -31.611 5.916 -0.262 1.00 0.00 C ATOM 40 O GLU A 3 -31.058 6.473 0.685 1.00 0.00 O ATOM 41 CB GLU A 3 -33.047 7.903 -0.907 1.00 0.00 C ATOM 42 CG GLU A 3 -34.141 7.362 0.005 1.00 0.00 C ATOM 43 CD GLU A 3 -35.034 8.473 0.546 1.00 0.00 C ATOM 44 OE1 GLU A 3 -36.158 8.626 0.072 1.00 0.00 O ATOM 45 OE2 GLU A 3 -34.499 9.235 1.543 1.00 0.00 O ATOM 0 H GLU A 3 -34.084 6.093 -2.196 1.00 0.00 H new ATOM 0 HA GLU A 3 -31.383 7.009 -1.974 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -32.399 8.594 -0.367 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -33.477 8.456 -1.742 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -34.749 6.643 -0.545 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -33.686 6.824 0.837 1.00 0.00 H new ATOM 53 N MET A 4 -31.670 4.611 -0.413 1.00 0.00 N ATOM 54 CA MET A 4 -31.067 3.600 0.424 1.00 0.00 C ATOM 55 C MET A 4 -29.552 3.702 0.282 1.00 0.00 C ATOM 56 O MET A 4 -28.835 3.836 1.268 1.00 0.00 O ATOM 57 CB MET A 4 -31.580 2.229 -0.026 1.00 0.00 C ATOM 58 CG MET A 4 -33.075 2.057 0.268 1.00 0.00 C ATOM 59 SD MET A 4 -33.793 0.490 -0.298 1.00 0.00 S ATOM 60 CE MET A 4 -32.952 -0.678 0.801 1.00 0.00 C ATOM 0 H MET A 4 -32.185 4.197 -1.190 1.00 0.00 H new ATOM 0 HA MET A 4 -31.329 3.739 1.473 1.00 0.00 H new ATOM 0 HB2 MET A 4 -31.403 2.107 -1.095 1.00 0.00 H new ATOM 0 HB3 MET A 4 -31.017 1.446 0.481 1.00 0.00 H new ATOM 0 HG2 MET A 4 -33.231 2.143 1.343 1.00 0.00 H new ATOM 0 HG3 MET A 4 -33.619 2.878 -0.199 1.00 0.00 H new ATOM 0 HE1 MET A 4 -33.387 -1.670 0.679 1.00 0.00 H new ATOM 0 HE2 MET A 4 -31.892 -0.713 0.552 1.00 0.00 H new ATOM 0 HE3 MET A 4 -33.071 -0.355 1.835 1.00 0.00 H new ATOM 70 N MET A 5 -29.085 3.687 -0.968 1.00 0.00 N ATOM 71 CA MET A 5 -27.690 3.849 -1.334 1.00 0.00 C ATOM 72 C MET A 5 -27.177 5.216 -0.883 1.00 0.00 C ATOM 73 O MET A 5 -26.038 5.336 -0.440 1.00 0.00 O ATOM 74 CB MET A 5 -27.560 3.699 -2.854 1.00 0.00 C ATOM 75 CG MET A 5 -27.921 2.284 -3.322 1.00 0.00 C ATOM 76 SD MET A 5 -27.757 2.009 -5.107 1.00 0.00 S ATOM 77 CE MET A 5 -29.180 2.954 -5.712 1.00 0.00 C ATOM 0 H MET A 5 -29.694 3.557 -1.776 1.00 0.00 H new ATOM 0 HA MET A 5 -27.088 3.087 -0.840 1.00 0.00 H new ATOM 0 HB2 MET A 5 -28.210 4.421 -3.347 1.00 0.00 H new ATOM 0 HB3 MET A 5 -26.539 3.932 -3.156 1.00 0.00 H new ATOM 0 HG2 MET A 5 -27.285 1.570 -2.799 1.00 0.00 H new ATOM 0 HG3 MET A 5 -28.949 2.070 -3.029 1.00 0.00 H new ATOM 0 HE1 MET A 5 -29.288 2.802 -6.786 1.00 0.00 H new ATOM 0 HE2 MET A 5 -30.084 2.616 -5.205 1.00 0.00 H new ATOM 0 HE3 MET A 5 -29.026 4.014 -5.509 1.00 0.00 H new ATOM 87 N THR A 6 -28.035 6.236 -0.987 1.00 0.00 N ATOM 88 CA THR A 6 -27.728 7.602 -0.582 1.00 0.00 C ATOM 89 C THR A 6 -27.537 7.681 0.934 1.00 0.00 C ATOM 90 O THR A 6 -26.697 8.442 1.411 1.00 0.00 O ATOM 91 CB THR A 6 -28.831 8.552 -1.073 1.00 0.00 C ATOM 92 OG1 THR A 6 -28.993 8.418 -2.471 1.00 0.00 O ATOM 93 CG2 THR A 6 -28.501 10.014 -0.762 1.00 0.00 C ATOM 0 H THR A 6 -28.977 6.128 -1.362 1.00 0.00 H new ATOM 0 HA THR A 6 -26.790 7.914 -1.041 1.00 0.00 H new ATOM 0 HB THR A 6 -29.749 8.281 -0.551 1.00 0.00 H new ATOM 0 HG1 THR A 6 -29.699 9.025 -2.778 1.00 0.00 H new ATOM 0 HG21 THR A 6 -29.305 10.654 -1.125 1.00 0.00 H new ATOM 0 HG22 THR A 6 -28.394 10.142 0.315 1.00 0.00 H new ATOM 0 HG23 THR A 6 -27.568 10.289 -1.254 1.00 0.00 H new ATOM 101 N ALA A 7 -28.311 6.890 1.683 1.00 0.00 N ATOM 102 CA ALA A 7 -28.207 6.800 3.132 1.00 0.00 C ATOM 103 C ALA A 7 -26.971 5.995 3.539 1.00 0.00 C ATOM 104 O ALA A 7 -25.995 6.562 4.029 1.00 0.00 O ATOM 105 CB ALA A 7 -29.502 6.225 3.717 1.00 0.00 C ATOM 0 H ALA A 7 -29.035 6.289 1.289 1.00 0.00 H new ATOM 0 HA ALA A 7 -28.078 7.800 3.546 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -29.415 6.161 4.802 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -30.338 6.874 3.458 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -29.675 5.230 3.308 1.00 0.00 H new ATOM 111 N CYS A 8 -27.020 4.675 3.339 1.00 0.00 N ATOM 112 CA CYS A 8 -25.968 3.739 3.720 1.00 0.00 C ATOM 113 C CYS A 8 -24.982 3.566 2.563 1.00 0.00 C ATOM 114 O CYS A 8 -24.844 2.490 1.985 1.00 0.00 O ATOM 115 CB CYS A 8 -26.554 2.420 4.254 1.00 0.00 C ATOM 116 SG CYS A 8 -27.622 1.559 3.065 1.00 0.00 S ATOM 0 H CYS A 8 -27.817 4.219 2.895 1.00 0.00 H new ATOM 0 HA CYS A 8 -25.398 4.148 4.555 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -25.736 1.759 4.539 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -27.126 2.627 5.158 1.00 0.00 H new ATOM 0 HG CYS A 8 -28.159 2.425 2.258 1.00 0.00 H new ATOM 122 N GLN A 9 -24.278 4.659 2.254 1.00 0.00 N ATOM 123 CA GLN A 9 -23.213 4.716 1.268 1.00 0.00 C ATOM 124 C GLN A 9 -22.125 3.696 1.611 1.00 0.00 C ATOM 125 O GLN A 9 -21.470 3.812 2.646 1.00 0.00 O ATOM 126 CB GLN A 9 -22.632 6.136 1.240 1.00 0.00 C ATOM 127 CG GLN A 9 -23.658 7.157 0.736 1.00 0.00 C ATOM 128 CD GLN A 9 -23.127 8.588 0.778 1.00 0.00 C ATOM 129 OE1 GLN A 9 -21.928 8.821 0.636 1.00 0.00 O ATOM 130 NE2 GLN A 9 -24.022 9.558 0.975 1.00 0.00 N ATOM 0 H GLN A 9 -24.446 5.558 2.705 1.00 0.00 H new ATOM 0 HA GLN A 9 -23.610 4.471 0.283 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -22.303 6.414 2.241 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -21.752 6.157 0.597 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -23.942 6.908 -0.287 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -24.561 7.090 1.343 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -25.009 9.326 1.089 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -23.719 10.531 1.012 1.00 0.00 H new ATOM 139 N GLY A 10 -21.945 2.693 0.743 1.00 0.00 N ATOM 140 CA GLY A 10 -20.973 1.630 0.937 1.00 0.00 C ATOM 141 C GLY A 10 -21.363 0.734 2.111 1.00 0.00 C ATOM 142 O GLY A 10 -20.554 0.503 3.008 1.00 0.00 O ATOM 0 H GLY A 10 -22.480 2.603 -0.121 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -20.898 1.032 0.029 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -19.989 2.062 1.117 1.00 0.00 H new ATOM 146 N VAL A 11 -22.595 0.209 2.087 1.00 0.00 N ATOM 147 CA VAL A 11 -23.084 -0.731 3.089 1.00 0.00 C ATOM 148 C VAL A 11 -22.263 -2.021 3.052 1.00 0.00 C ATOM 149 O VAL A 11 -21.940 -2.584 4.096 1.00 0.00 O ATOM 150 CB VAL A 11 -24.594 -0.939 2.959 1.00 0.00 C ATOM 151 CG1 VAL A 11 -24.933 -1.675 1.675 1.00 0.00 C ATOM 152 CG2 VAL A 11 -25.170 -1.693 4.164 1.00 0.00 C ATOM 0 H VAL A 11 -23.280 0.430 1.365 1.00 0.00 H new ATOM 0 HA VAL A 11 -22.940 -0.312 4.085 1.00 0.00 H new ATOM 0 HB VAL A 11 -25.051 0.050 2.930 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -26.012 -1.810 1.607 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -24.585 -1.095 0.820 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -24.445 -2.650 1.674 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -26.245 -1.821 4.034 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -24.695 -2.671 4.242 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -24.980 -1.124 5.074 1.00 0.00 H new ATOM 162 N GLY A 12 -21.892 -2.449 1.839 1.00 0.00 N ATOM 163 CA GLY A 12 -21.020 -3.588 1.599 1.00 0.00 C ATOM 164 C GLY A 12 -19.592 -3.112 1.333 1.00 0.00 C ATOM 165 O GLY A 12 -18.920 -3.644 0.451 1.00 0.00 O ATOM 0 H GLY A 12 -22.202 -1.996 0.980 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -21.034 -4.254 2.461 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -21.385 -4.161 0.747 1.00 0.00 H new ATOM 169 N GLY A 13 -19.132 -2.103 2.086 1.00 0.00 N ATOM 170 CA GLY A 13 -17.792 -1.556 1.955 1.00 0.00 C ATOM 171 C GLY A 13 -16.736 -2.519 2.496 1.00 0.00 C ATOM 172 O GLY A 13 -17.060 -3.417 3.273 1.00 0.00 O ATOM 0 H GLY A 13 -19.691 -1.646 2.806 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -17.587 -1.342 0.906 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -17.731 -0.609 2.492 1.00 0.00 H new ATOM 176 N PRO A 14 -15.468 -2.329 2.098 1.00 0.00 N ATOM 177 CA PRO A 14 -14.343 -3.092 2.610 1.00 0.00 C ATOM 178 C PRO A 14 -14.209 -2.826 4.111 1.00 0.00 C ATOM 179 O PRO A 14 -14.560 -3.671 4.932 1.00 0.00 O ATOM 180 CB PRO A 14 -13.135 -2.621 1.789 1.00 0.00 C ATOM 181 CG PRO A 14 -13.523 -1.267 1.193 1.00 0.00 C ATOM 182 CD PRO A 14 -15.047 -1.321 1.136 1.00 0.00 C ATOM 0 HA PRO A 14 -14.451 -4.172 2.510 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -12.249 -2.530 2.418 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -12.896 -3.338 1.003 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -13.174 -0.442 1.814 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -13.090 -1.126 0.203 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.478 -0.350 1.380 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.388 -1.578 0.133 1.00 0.00 H new ATOM 190 N GLY A 15 -13.697 -1.642 4.454 1.00 0.00 N ATOM 191 CA GLY A 15 -13.554 -1.085 5.793 1.00 0.00 C ATOM 192 C GLY A 15 -12.338 -1.656 6.514 1.00 0.00 C ATOM 193 O GLY A 15 -11.568 -0.925 7.135 1.00 0.00 O ATOM 0 H GLY A 15 -13.345 -1.000 3.743 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -13.463 -0.001 5.728 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -14.453 -1.295 6.373 1.00 0.00 H new ATOM 197 N HIS A 16 -12.188 -2.976 6.406 1.00 0.00 N ATOM 198 CA HIS A 16 -11.065 -3.746 6.917 1.00 0.00 C ATOM 199 C HIS A 16 -10.252 -4.277 5.767 1.00 0.00 C ATOM 200 O HIS A 16 -9.041 -4.340 5.901 1.00 0.00 O ATOM 201 CB HIS A 16 -11.513 -4.935 7.768 1.00 0.00 C ATOM 202 CG HIS A 16 -10.353 -5.655 8.414 1.00 0.00 C ATOM 203 ND1 HIS A 16 -9.842 -5.295 9.650 1.00 0.00 N ATOM 204 CD2 HIS A 16 -9.589 -6.688 7.928 1.00 0.00 C ATOM 205 CE1 HIS A 16 -8.795 -6.106 9.876 1.00 0.00 C ATOM 206 NE2 HIS A 16 -8.606 -6.961 8.858 1.00 0.00 N ATOM 0 H HIS A 16 -12.881 -3.560 5.937 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.478 -3.074 7.542 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -12.196 -4.586 8.542 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -12.069 -5.635 7.144 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -9.732 -7.196 6.986 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -8.182 -6.074 10.765 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -7.879 -7.673 8.786 1.00 0.00 H new ATOM 215 N LYS A 17 -10.877 -4.673 4.654 1.00 0.00 N ATOM 216 CA LYS A 17 -10.094 -5.072 3.498 1.00 0.00 C ATOM 217 C LYS A 17 -9.251 -3.869 3.038 1.00 0.00 C ATOM 218 O LYS A 17 -8.179 -4.034 2.464 1.00 0.00 O ATOM 219 CB LYS A 17 -11.008 -5.622 2.403 1.00 0.00 C ATOM 220 CG LYS A 17 -10.207 -6.342 1.312 1.00 0.00 C ATOM 221 CD LYS A 17 -11.147 -6.934 0.258 1.00 0.00 C ATOM 222 CE LYS A 17 -10.339 -7.658 -0.824 1.00 0.00 C ATOM 223 NZ LYS A 17 -11.216 -8.238 -1.857 1.00 0.00 N ATOM 0 H LYS A 17 -11.889 -4.723 4.536 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.409 -5.881 3.752 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -11.729 -6.312 2.842 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -11.578 -4.806 1.959 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.516 -5.644 0.840 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.606 -7.134 1.757 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.842 -7.629 0.729 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.745 -6.142 -0.193 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -9.642 -6.960 -1.287 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.742 -8.447 -0.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -10.637 -8.720 -2.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.864 -8.922 -1.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.767 -7.481 -2.310 1.00 0.00 H new ATOM 237 N ALA A 18 -9.731 -2.654 3.339 1.00 0.00 N ATOM 238 CA ALA A 18 -9.041 -1.403 3.107 1.00 0.00 C ATOM 239 C ALA A 18 -7.813 -1.340 4.020 1.00 0.00 C ATOM 240 O ALA A 18 -6.721 -1.004 3.566 1.00 0.00 O ATOM 241 CB ALA A 18 -10.008 -0.253 3.413 1.00 0.00 C ATOM 0 H ALA A 18 -10.648 -2.524 3.767 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.710 -1.324 2.071 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.506 0.699 3.244 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.878 -0.326 2.760 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -10.329 -0.314 4.453 1.00 0.00 H new ATOM 247 N ARG A 19 -7.993 -1.678 5.306 1.00 0.00 N ATOM 248 CA ARG A 19 -6.934 -1.613 6.306 1.00 0.00 C ATOM 249 C ARG A 19 -5.859 -2.668 6.044 1.00 0.00 C ATOM 250 O ARG A 19 -4.664 -2.397 6.131 1.00 0.00 O ATOM 251 CB ARG A 19 -7.565 -1.840 7.686 1.00 0.00 C ATOM 252 CG ARG A 19 -6.688 -1.371 8.858 1.00 0.00 C ATOM 253 CD ARG A 19 -6.360 0.130 8.832 1.00 0.00 C ATOM 254 NE ARG A 19 -7.535 0.957 8.516 1.00 0.00 N ATOM 255 CZ ARG A 19 -8.558 1.220 9.347 1.00 0.00 C ATOM 256 NH1 ARG A 19 -8.555 0.767 10.609 1.00 0.00 N ATOM 257 NH2 ARG A 19 -9.596 1.943 8.906 1.00 0.00 N ATOM 0 H ARG A 19 -8.885 -2.005 5.676 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.453 -0.636 6.259 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.520 -1.317 7.728 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.778 -2.902 7.807 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.195 -1.605 9.794 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.756 -1.936 8.850 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.960 0.428 9.801 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.580 0.316 8.094 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.577 1.367 7.583 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.769 0.214 10.951 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.339 0.975 11.227 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.606 2.289 7.947 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.377 2.147 9.530 1.00 0.00 H new ATOM 271 N VAL A 20 -6.321 -3.882 5.745 1.00 0.00 N ATOM 272 CA VAL A 20 -5.525 -5.080 5.557 1.00 0.00 C ATOM 273 C VAL A 20 -4.694 -4.939 4.286 1.00 0.00 C ATOM 274 O VAL A 20 -3.525 -5.323 4.264 1.00 0.00 O ATOM 275 CB VAL A 20 -6.434 -6.332 5.611 1.00 0.00 C ATOM 276 CG1 VAL A 20 -6.944 -6.832 4.262 1.00 0.00 C ATOM 277 CG2 VAL A 20 -5.717 -7.480 6.330 1.00 0.00 C ATOM 0 H VAL A 20 -7.318 -4.058 5.622 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.809 -5.213 6.368 1.00 0.00 H new ATOM 0 HB VAL A 20 -7.316 -6.004 6.161 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -7.570 -7.711 4.413 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.529 -6.048 3.781 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.097 -7.094 3.627 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.368 -8.354 6.360 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.801 -7.729 5.795 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.471 -7.175 7.347 1.00 0.00 H new ATOM 287 N LEU A 21 -5.286 -4.338 3.247 1.00 0.00 N ATOM 288 CA LEU A 21 -4.572 -4.035 2.026 1.00 0.00 C ATOM 289 C LEU A 21 -3.533 -2.975 2.343 1.00 0.00 C ATOM 290 O LEU A 21 -2.382 -3.183 2.007 1.00 0.00 O ATOM 291 CB LEU A 21 -5.528 -3.531 0.946 1.00 0.00 C ATOM 292 CG LEU A 21 -4.791 -3.075 -0.326 1.00 0.00 C ATOM 293 CD1 LEU A 21 -4.212 -4.266 -1.100 1.00 0.00 C ATOM 294 CD2 LEU A 21 -5.808 -2.341 -1.194 1.00 0.00 C ATOM 0 H LEU A 21 -6.266 -4.055 3.240 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.093 -4.937 1.645 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.232 -4.323 0.690 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.112 -2.700 1.341 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.954 -2.431 -0.057 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.699 -3.906 -1.992 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.505 -4.803 -0.467 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.020 -4.937 -1.392 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.326 -1.999 -2.110 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.626 -3.016 -1.445 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.200 -1.483 -0.648 1.00 0.00 H new ATOM 306 N ALA A 22 -3.912 -1.857 2.976 1.00 0.00 N ATOM 307 CA ALA A 22 -2.980 -0.784 3.310 1.00 0.00 C ATOM 308 C ALA A 22 -1.751 -1.307 4.066 1.00 0.00 C ATOM 309 O ALA A 22 -0.635 -0.861 3.808 1.00 0.00 O ATOM 310 CB ALA A 22 -3.698 0.304 4.112 1.00 0.00 C ATOM 0 H ALA A 22 -4.872 -1.676 3.268 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.617 -0.352 2.377 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.995 1.100 4.356 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.517 0.712 3.519 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.095 -0.125 5.032 1.00 0.00 H new ATOM 316 N GLU A 23 -1.960 -2.274 4.969 1.00 0.00 N ATOM 317 CA GLU A 23 -0.911 -2.914 5.749 1.00 0.00 C ATOM 318 C GLU A 23 0.030 -3.698 4.843 1.00 0.00 C ATOM 319 O GLU A 23 1.247 -3.639 4.991 1.00 0.00 O ATOM 320 CB GLU A 23 -1.558 -3.861 6.767 1.00 0.00 C ATOM 321 CG GLU A 23 -0.614 -4.229 7.919 1.00 0.00 C ATOM 322 CD GLU A 23 -0.240 -3.019 8.771 1.00 0.00 C ATOM 323 OE1 GLU A 23 0.920 -2.614 8.768 1.00 0.00 O ATOM 324 OE2 GLU A 23 -1.255 -2.460 9.491 1.00 0.00 O ATOM 0 H GLU A 23 -2.890 -2.637 5.177 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.331 -2.149 6.265 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.455 -3.393 7.173 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -1.876 -4.771 6.259 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.089 -4.981 8.549 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.292 -4.679 7.514 1.00 0.00 H new ATOM 332 N ALA A 24 -0.556 -4.453 3.913 1.00 0.00 N ATOM 333 CA ALA A 24 0.204 -5.279 2.988 1.00 0.00 C ATOM 334 C ALA A 24 0.916 -4.428 1.953 1.00 0.00 C ATOM 335 O ALA A 24 2.033 -4.746 1.574 1.00 0.00 O ATOM 336 CB ALA A 24 -0.705 -6.285 2.278 1.00 0.00 C ATOM 0 H ALA A 24 -1.566 -4.506 3.784 1.00 0.00 H new ATOM 0 HA ALA A 24 0.947 -5.820 3.574 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.112 -6.890 1.592 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.178 -6.932 3.016 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.473 -5.750 1.719 1.00 0.00 H new ATOM 342 N MET A 25 0.272 -3.369 1.467 1.00 0.00 N ATOM 343 CA MET A 25 0.810 -2.507 0.445 1.00 0.00 C ATOM 344 C MET A 25 2.048 -1.878 1.033 1.00 0.00 C ATOM 345 O MET A 25 3.121 -2.049 0.477 1.00 0.00 O ATOM 346 CB MET A 25 -0.218 -1.447 0.052 1.00 0.00 C ATOM 347 CG MET A 25 -1.318 -2.042 -0.827 1.00 0.00 C ATOM 348 SD MET A 25 -0.855 -2.455 -2.533 1.00 0.00 S ATOM 349 CE MET A 25 -0.595 -0.801 -3.224 1.00 0.00 C ATOM 0 H MET A 25 -0.656 -3.090 1.786 1.00 0.00 H new ATOM 0 HA MET A 25 1.053 -3.060 -0.463 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.660 -1.015 0.950 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.278 -0.636 -0.481 1.00 0.00 H new ATOM 0 HG2 MET A 25 -1.688 -2.947 -0.345 1.00 0.00 H new ATOM 0 HG3 MET A 25 -2.148 -1.336 -0.860 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.497 -0.871 -4.307 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.445 -0.165 -2.976 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.314 -0.370 -2.805 1.00 0.00 H new ATOM 359 N SER A 26 1.907 -1.230 2.194 1.00 0.00 N ATOM 360 CA SER A 26 3.036 -0.607 2.869 1.00 0.00 C ATOM 361 C SER A 26 4.215 -1.576 3.014 1.00 0.00 C ATOM 362 O SER A 26 5.354 -1.168 2.824 1.00 0.00 O ATOM 363 CB SER A 26 2.606 0.002 4.208 1.00 0.00 C ATOM 364 OG SER A 26 2.152 -0.993 5.097 1.00 0.00 O ATOM 0 H SER A 26 1.017 -1.127 2.682 1.00 0.00 H new ATOM 0 HA SER A 26 3.391 0.213 2.245 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.445 0.537 4.654 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.815 0.733 4.041 1.00 0.00 H new ATOM 0 HG SER A 26 2.007 -1.829 4.606 1.00 0.00 H new ATOM 370 N GLN A 27 3.936 -2.857 3.283 1.00 0.00 N ATOM 371 CA GLN A 27 4.929 -3.910 3.464 1.00 0.00 C ATOM 372 C GLN A 27 5.583 -4.321 2.140 1.00 0.00 C ATOM 373 O GLN A 27 6.792 -4.539 2.085 1.00 0.00 O ATOM 374 CB GLN A 27 4.227 -5.122 4.102 1.00 0.00 C ATOM 375 CG GLN A 27 5.225 -6.109 4.713 1.00 0.00 C ATOM 376 CD GLN A 27 4.510 -7.313 5.322 1.00 0.00 C ATOM 377 OE1 GLN A 27 4.632 -8.429 4.823 1.00 0.00 O ATOM 378 NE2 GLN A 27 3.761 -7.091 6.404 1.00 0.00 N ATOM 0 H GLN A 27 2.979 -3.195 3.383 1.00 0.00 H new ATOM 0 HA GLN A 27 5.726 -3.536 4.107 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.540 -4.777 4.874 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.629 -5.632 3.347 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.922 -6.447 3.946 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.814 -5.606 5.480 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.686 -6.149 6.788 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.264 -7.863 6.847 1.00 0.00 H new ATOM 387 N VAL A 28 4.775 -4.467 1.086 1.00 0.00 N ATOM 388 CA VAL A 28 5.185 -4.951 -0.228 1.00 0.00 C ATOM 389 C VAL A 28 6.079 -3.889 -0.854 1.00 0.00 C ATOM 390 O VAL A 28 7.186 -4.164 -1.308 1.00 0.00 O ATOM 391 CB VAL A 28 3.931 -5.218 -1.080 1.00 0.00 C ATOM 392 CG1 VAL A 28 4.267 -5.477 -2.555 1.00 0.00 C ATOM 393 CG2 VAL A 28 3.130 -6.410 -0.537 1.00 0.00 C ATOM 0 H VAL A 28 3.781 -4.242 1.130 1.00 0.00 H new ATOM 0 HA VAL A 28 5.741 -5.886 -0.158 1.00 0.00 H new ATOM 0 HB VAL A 28 3.330 -4.311 -1.017 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.347 -5.659 -3.111 1.00 0.00 H new ATOM 0 HG12 VAL A 28 4.776 -4.607 -2.970 1.00 0.00 H new ATOM 0 HG13 VAL A 28 4.917 -6.349 -2.633 1.00 0.00 H new ATOM 0 HG21 VAL A 28 2.251 -6.572 -1.161 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.754 -7.304 -0.550 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.816 -6.202 0.486 1.00 0.00 H new ATOM 403 N THR A 29 5.578 -2.658 -0.839 1.00 0.00 N ATOM 404 CA THR A 29 6.203 -1.447 -1.249 1.00 0.00 C ATOM 405 C THR A 29 7.523 -1.226 -0.500 1.00 0.00 C ATOM 406 O THR A 29 8.489 -0.769 -1.105 1.00 0.00 O ATOM 407 CB THR A 29 5.092 -0.435 -0.970 1.00 0.00 C ATOM 408 OG1 THR A 29 3.942 -0.788 -1.721 1.00 0.00 O ATOM 409 CG2 THR A 29 5.427 0.957 -1.372 1.00 0.00 C ATOM 0 H THR A 29 4.630 -2.489 -0.503 1.00 0.00 H new ATOM 0 HA THR A 29 6.533 -1.399 -2.287 1.00 0.00 H new ATOM 0 HB THR A 29 4.937 -0.462 0.109 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.291 -1.228 -1.135 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.588 1.614 -1.141 1.00 0.00 H new ATOM 0 HG22 THR A 29 6.310 1.291 -0.827 1.00 0.00 H new ATOM 0 HG23 THR A 29 5.628 0.988 -2.443 1.00 0.00 H new ATOM 417 N ASN A 30 7.591 -1.599 0.786 1.00 0.00 N ATOM 418 CA ASN A 30 8.828 -1.544 1.569 1.00 0.00 C ATOM 419 C ASN A 30 9.806 -2.612 1.102 1.00 0.00 C ATOM 420 O ASN A 30 11.002 -2.366 1.032 1.00 0.00 O ATOM 421 CB ASN A 30 8.577 -1.760 3.063 1.00 0.00 C ATOM 422 CG ASN A 30 9.647 -1.111 3.942 1.00 0.00 C ATOM 423 OD1 ASN A 30 9.345 -0.206 4.716 1.00 0.00 O ATOM 424 ND2 ASN A 30 10.897 -1.566 3.839 1.00 0.00 N ATOM 0 H ASN A 30 6.788 -1.947 1.310 1.00 0.00 H new ATOM 0 HA ASN A 30 9.242 -0.547 1.416 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.601 -1.352 3.326 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.542 -2.830 3.270 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.636 -1.161 4.413 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.113 -2.319 3.186 1.00 0.00 H new ATOM 431 N SER A 31 9.300 -3.812 0.821 1.00 0.00 N ATOM 432 CA SER A 31 10.114 -4.921 0.337 1.00 0.00 C ATOM 433 C SER A 31 10.753 -4.540 -1.001 1.00 0.00 C ATOM 434 O SER A 31 11.901 -4.888 -1.268 1.00 0.00 O ATOM 435 CB SER A 31 9.280 -6.203 0.234 1.00 0.00 C ATOM 436 OG SER A 31 10.121 -7.307 -0.022 1.00 0.00 O ATOM 0 H SER A 31 8.311 -4.041 0.924 1.00 0.00 H new ATOM 0 HA SER A 31 10.914 -5.123 1.049 1.00 0.00 H new ATOM 0 HB2 SER A 31 8.728 -6.363 1.160 1.00 0.00 H new ATOM 0 HB3 SER A 31 8.543 -6.104 -0.563 1.00 0.00 H new ATOM 0 HG SER A 31 9.581 -8.122 -0.085 1.00 0.00 H new ATOM 442 N ALA A 32 10.010 -3.793 -1.824 1.00 0.00 N ATOM 443 CA ALA A 32 10.516 -3.258 -3.079 1.00 0.00 C ATOM 444 C ALA A 32 11.468 -2.089 -2.816 1.00 0.00 C ATOM 445 O ALA A 32 12.441 -1.925 -3.543 1.00 0.00 O ATOM 446 CB ALA A 32 9.356 -2.843 -3.984 1.00 0.00 C ATOM 0 H ALA A 32 9.039 -3.545 -1.632 1.00 0.00 H new ATOM 0 HA ALA A 32 11.080 -4.035 -3.594 1.00 0.00 H new ATOM 0 HB1 ALA A 32 9.749 -2.445 -4.919 1.00 0.00 H new ATOM 0 HB2 ALA A 32 8.730 -3.710 -4.194 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.761 -2.078 -3.485 1.00 0.00 H new ATOM 452 N THR A 33 11.226 -1.283 -1.776 1.00 0.00 N ATOM 453 CA THR A 33 12.152 -0.220 -1.397 1.00 0.00 C ATOM 454 C THR A 33 13.457 -0.837 -0.912 1.00 0.00 C ATOM 455 O THR A 33 14.520 -0.269 -1.121 1.00 0.00 O ATOM 456 CB THR A 33 11.533 0.721 -0.339 1.00 0.00 C ATOM 457 OG1 THR A 33 11.548 2.045 -0.828 1.00 0.00 O ATOM 458 CG2 THR A 33 12.224 0.708 1.038 1.00 0.00 C ATOM 0 H THR A 33 10.397 -1.350 -1.185 1.00 0.00 H new ATOM 0 HA THR A 33 12.361 0.397 -2.271 1.00 0.00 H new ATOM 0 HB THR A 33 10.523 0.344 -0.178 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.155 2.645 -0.160 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.714 1.401 1.707 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.182 -0.298 1.456 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.265 1.011 0.926 1.00 0.00 H new ATOM 466 N ILE A 34 13.389 -2.007 -0.275 1.00 0.00 N ATOM 467 CA ILE A 34 14.572 -2.726 0.129 1.00 0.00 C ATOM 468 C ILE A 34 15.339 -3.141 -1.114 1.00 0.00 C ATOM 469 O ILE A 34 16.558 -3.050 -1.100 1.00 0.00 O ATOM 470 CB ILE A 34 14.212 -3.895 1.060 1.00 0.00 C ATOM 471 CG1 ILE A 34 14.102 -3.311 2.477 1.00 0.00 C ATOM 472 CG2 ILE A 34 15.265 -5.008 0.987 1.00 0.00 C ATOM 473 CD1 ILE A 34 13.698 -4.362 3.502 1.00 0.00 C ATOM 0 H ILE A 34 12.513 -2.470 -0.032 1.00 0.00 H new ATOM 0 HA ILE A 34 15.229 -2.086 0.718 1.00 0.00 H new ATOM 0 HB ILE A 34 13.270 -4.355 0.762 1.00 0.00 H new ATOM 0 HG12 ILE A 34 15.059 -2.875 2.764 1.00 0.00 H new ATOM 0 HG13 ILE A 34 13.370 -2.503 2.480 1.00 0.00 H new ATOM 0 HG21 ILE A 34 14.983 -5.821 1.656 1.00 0.00 H new ATOM 0 HG22 ILE A 34 15.327 -5.384 -0.034 1.00 0.00 H new ATOM 0 HG23 ILE A 34 16.235 -4.611 1.287 1.00 0.00 H new ATOM 0 HD11 ILE A 34 13.633 -3.902 4.488 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.728 -4.780 3.232 1.00 0.00 H new ATOM 0 HD13 ILE A 34 14.443 -5.157 3.521 1.00 0.00 H new ATOM 485 N MET A 35 14.650 -3.572 -2.175 1.00 0.00 N ATOM 486 CA MET A 35 15.290 -4.040 -3.392 1.00 0.00 C ATOM 487 C MET A 35 15.874 -2.875 -4.193 1.00 0.00 C ATOM 488 O MET A 35 16.919 -3.039 -4.818 1.00 0.00 O ATOM 489 CB MET A 35 14.358 -4.983 -4.125 1.00 0.00 C ATOM 490 CG MET A 35 13.733 -4.355 -5.337 1.00 0.00 C ATOM 491 SD MET A 35 14.640 -4.496 -6.900 1.00 0.00 S ATOM 492 CE MET A 35 13.460 -3.671 -7.998 1.00 0.00 C ATOM 0 H MET A 35 13.631 -3.603 -2.207 1.00 0.00 H new ATOM 0 HA MET A 35 16.171 -4.643 -3.170 1.00 0.00 H new ATOM 0 HB2 MET A 35 14.911 -5.872 -4.426 1.00 0.00 H new ATOM 0 HB3 MET A 35 13.572 -5.312 -3.445 1.00 0.00 H new ATOM 0 HG2 MET A 35 12.747 -4.798 -5.477 1.00 0.00 H new ATOM 0 HG3 MET A 35 13.580 -3.296 -5.129 1.00 0.00 H new ATOM 0 HE1 MET A 35 13.853 -3.663 -9.015 1.00 0.00 H new ATOM 0 HE2 MET A 35 12.511 -4.207 -7.980 1.00 0.00 H new ATOM 0 HE3 MET A 35 13.304 -2.646 -7.661 1.00 0.00 H new ATOM 502 N MET A 36 15.242 -1.693 -4.141 1.00 0.00 N ATOM 503 CA MET A 36 15.758 -0.510 -4.805 1.00 0.00 C ATOM 504 C MET A 36 17.005 -0.022 -4.062 1.00 0.00 C ATOM 505 O MET A 36 18.033 0.265 -4.672 1.00 0.00 O ATOM 506 CB MET A 36 14.615 0.511 -4.955 1.00 0.00 C ATOM 507 CG MET A 36 14.525 1.609 -3.899 1.00 0.00 C ATOM 508 SD MET A 36 15.641 3.033 -4.075 1.00 0.00 S ATOM 509 CE MET A 36 15.070 3.737 -5.643 1.00 0.00 C ATOM 0 H MET A 36 14.367 -1.541 -3.639 1.00 0.00 H new ATOM 0 HA MET A 36 16.099 -0.710 -5.821 1.00 0.00 H new ATOM 0 HB2 MET A 36 14.711 0.987 -5.931 1.00 0.00 H new ATOM 0 HB3 MET A 36 13.671 -0.035 -4.958 1.00 0.00 H new ATOM 0 HG2 MET A 36 13.501 1.983 -3.888 1.00 0.00 H new ATOM 0 HG3 MET A 36 14.709 1.155 -2.925 1.00 0.00 H new ATOM 0 HE1 MET A 36 15.450 4.753 -5.745 1.00 0.00 H new ATOM 0 HE2 MET A 36 15.435 3.128 -6.470 1.00 0.00 H new ATOM 0 HE3 MET A 36 13.980 3.754 -5.659 1.00 0.00 H new ATOM 519 N GLN A 37 16.918 -0.012 -2.728 1.00 0.00 N ATOM 520 CA GLN A 37 17.967 0.297 -1.787 1.00 0.00 C ATOM 521 C GLN A 37 19.136 -0.675 -1.975 1.00 0.00 C ATOM 522 O GLN A 37 20.291 -0.265 -1.884 1.00 0.00 O ATOM 523 CB GLN A 37 17.321 0.242 -0.397 1.00 0.00 C ATOM 524 CG GLN A 37 18.337 0.436 0.707 1.00 0.00 C ATOM 525 CD GLN A 37 17.699 0.682 2.072 1.00 0.00 C ATOM 526 OE1 GLN A 37 18.030 1.656 2.744 1.00 0.00 O ATOM 527 NE2 GLN A 37 16.787 -0.198 2.491 1.00 0.00 N ATOM 0 H GLN A 37 16.042 -0.238 -2.256 1.00 0.00 H new ATOM 0 HA GLN A 37 18.398 1.287 -1.934 1.00 0.00 H new ATOM 0 HB2 GLN A 37 16.553 1.012 -0.323 1.00 0.00 H new ATOM 0 HB3 GLN A 37 16.822 -0.718 -0.266 1.00 0.00 H new ATOM 0 HG2 GLN A 37 18.975 -0.446 0.764 1.00 0.00 H new ATOM 0 HG3 GLN A 37 18.981 1.279 0.456 1.00 0.00 H new ATOM 0 HE21 GLN A 37 16.539 -0.994 1.904 1.00 0.00 H new ATOM 0 HE22 GLN A 37 16.338 -0.074 3.398 1.00 0.00 H new ATOM 536 N ARG A 38 18.842 -1.953 -2.256 1.00 0.00 N ATOM 537 CA ARG A 38 19.808 -2.985 -2.583 1.00 0.00 C ATOM 538 C ARG A 38 20.298 -2.684 -4.008 1.00 0.00 C ATOM 539 O ARG A 38 19.867 -3.256 -5.007 1.00 0.00 O ATOM 540 CB ARG A 38 19.136 -4.356 -2.456 1.00 0.00 C ATOM 541 CG ARG A 38 19.708 -5.245 -1.341 1.00 0.00 C ATOM 542 CD ARG A 38 19.289 -4.748 0.051 1.00 0.00 C ATOM 543 NE ARG A 38 19.593 -5.745 1.090 1.00 0.00 N ATOM 544 CZ ARG A 38 18.969 -5.876 2.278 1.00 0.00 C ATOM 545 NH1 ARG A 38 18.042 -4.996 2.692 1.00 0.00 N ATOM 546 NH2 ARG A 38 19.283 -6.912 3.068 1.00 0.00 N ATOM 0 H ARG A 38 17.882 -2.299 -2.259 1.00 0.00 H new ATOM 0 HA ARG A 38 20.664 -2.998 -1.908 1.00 0.00 H new ATOM 0 HB2 ARG A 38 18.071 -4.209 -2.276 1.00 0.00 H new ATOM 0 HB3 ARG A 38 19.229 -4.882 -3.406 1.00 0.00 H new ATOM 0 HG2 ARG A 38 19.365 -6.270 -1.480 1.00 0.00 H new ATOM 0 HG3 ARG A 38 20.796 -5.261 -1.410 1.00 0.00 H new ATOM 0 HD2 ARG A 38 19.806 -3.815 0.277 1.00 0.00 H new ATOM 0 HD3 ARG A 38 18.221 -4.530 0.055 1.00 0.00 H new ATOM 0 HE ARG A 38 20.349 -6.400 0.892 1.00 0.00 H new ATOM 0 HH11 ARG A 38 17.793 -4.202 2.102 1.00 0.00 H new ATOM 0 HH12 ARG A 38 17.587 -5.122 3.596 1.00 0.00 H new ATOM 0 HH21 ARG A 38 19.985 -7.588 2.768 1.00 0.00 H new ATOM 0 HH22 ARG A 38 18.820 -7.025 3.970 1.00 0.00 H new ATOM 560 N GLY A 39 21.211 -1.724 -4.054 1.00 0.00 N ATOM 561 CA GLY A 39 21.792 -1.124 -5.239 1.00 0.00 C ATOM 562 C GLY A 39 21.985 0.365 -4.965 1.00 0.00 C ATOM 563 O GLY A 39 23.122 0.834 -4.901 1.00 0.00 O ATOM 0 H GLY A 39 21.590 -1.317 -3.199 1.00 0.00 H new ATOM 0 HA2 GLY A 39 22.746 -1.595 -5.476 1.00 0.00 H new ATOM 0 HA3 GLY A 39 21.140 -1.272 -6.100 1.00 0.00 H new ATOM 567 N ASN A 40 20.877 1.094 -4.752 1.00 0.00 N ATOM 568 CA ASN A 40 20.882 2.511 -4.394 1.00 0.00 C ATOM 569 C ASN A 40 21.196 2.683 -2.904 1.00 0.00 C ATOM 570 O ASN A 40 20.405 3.246 -2.149 1.00 0.00 O ATOM 571 CB ASN A 40 19.544 3.169 -4.766 1.00 0.00 C ATOM 572 CG ASN A 40 19.242 3.083 -6.260 1.00 0.00 C ATOM 573 OD1 ASN A 40 18.288 2.426 -6.672 1.00 0.00 O ATOM 574 ND2 ASN A 40 20.049 3.757 -7.082 1.00 0.00 N ATOM 0 H ASN A 40 19.938 0.702 -4.827 1.00 0.00 H new ATOM 0 HA ASN A 40 21.665 3.013 -4.962 1.00 0.00 H new ATOM 0 HB2 ASN A 40 18.740 2.689 -4.208 1.00 0.00 H new ATOM 0 HB3 ASN A 40 19.561 4.216 -4.462 1.00 0.00 H new ATOM 0 HD21 ASN A 40 19.884 3.738 -8.088 1.00 0.00 H new ATOM 0 HD22 ASN A 40 20.831 4.292 -6.704 1.00 0.00 H new ATOM 581 N PHE A 41 22.378 2.206 -2.503 1.00 0.00 N ATOM 582 CA PHE A 41 22.948 2.304 -1.167 1.00 0.00 C ATOM 583 C PHE A 41 24.386 1.804 -1.250 1.00 0.00 C ATOM 584 O PHE A 41 25.315 2.465 -0.792 1.00 0.00 O ATOM 585 CB PHE A 41 22.147 1.448 -0.172 1.00 0.00 C ATOM 586 CG PHE A 41 22.453 1.689 1.294 1.00 0.00 C ATOM 587 CD1 PHE A 41 23.613 1.145 1.880 1.00 0.00 C ATOM 588 CD2 PHE A 41 21.519 2.368 2.101 1.00 0.00 C ATOM 589 CE1 PHE A 41 23.856 1.318 3.255 1.00 0.00 C ATOM 590 CE2 PHE A 41 21.752 2.518 3.479 1.00 0.00 C ATOM 591 CZ PHE A 41 22.929 2.008 4.053 1.00 0.00 C ATOM 0 H PHE A 41 22.996 1.712 -3.146 1.00 0.00 H new ATOM 0 HA PHE A 41 22.915 3.335 -0.815 1.00 0.00 H new ATOM 0 HB2 PHE A 41 21.085 1.629 -0.338 1.00 0.00 H new ATOM 0 HB3 PHE A 41 22.330 0.397 -0.395 1.00 0.00 H new ATOM 0 HD1 PHE A 41 24.317 0.595 1.273 1.00 0.00 H new ATOM 0 HD2 PHE A 41 20.621 2.775 1.659 1.00 0.00 H new ATOM 0 HE1 PHE A 41 24.757 0.919 3.698 1.00 0.00 H new ATOM 0 HE2 PHE A 41 21.026 3.025 4.097 1.00 0.00 H new ATOM 0 HZ PHE A 41 23.120 2.147 5.107 1.00 0.00 H new ATOM 601 N ARG A 42 24.546 0.618 -1.849 1.00 0.00 N ATOM 602 CA ARG A 42 25.823 -0.044 -2.048 1.00 0.00 C ATOM 603 C ARG A 42 26.676 0.727 -3.046 1.00 0.00 C ATOM 604 O ARG A 42 27.840 1.021 -2.778 1.00 0.00 O ATOM 605 CB ARG A 42 25.580 -1.484 -2.517 1.00 0.00 C ATOM 606 CG ARG A 42 26.794 -2.396 -2.285 1.00 0.00 C ATOM 607 CD ARG A 42 27.800 -2.380 -3.445 1.00 0.00 C ATOM 608 NE ARG A 42 29.097 -2.930 -3.025 1.00 0.00 N ATOM 609 CZ ARG A 42 30.055 -2.248 -2.371 1.00 0.00 C ATOM 610 NH1 ARG A 42 29.910 -0.945 -2.084 1.00 0.00 N ATOM 611 NH2 ARG A 42 31.174 -2.882 -1.996 1.00 0.00 N ATOM 0 H ARG A 42 23.760 0.083 -2.217 1.00 0.00 H new ATOM 0 HA ARG A 42 26.369 -0.071 -1.105 1.00 0.00 H new ATOM 0 HB2 ARG A 42 24.718 -1.893 -1.990 1.00 0.00 H new ATOM 0 HB3 ARG A 42 25.332 -1.479 -3.578 1.00 0.00 H new ATOM 0 HG2 ARG A 42 27.301 -2.088 -1.370 1.00 0.00 H new ATOM 0 HG3 ARG A 42 26.447 -3.417 -2.129 1.00 0.00 H new ATOM 0 HD2 ARG A 42 27.408 -2.961 -4.279 1.00 0.00 H new ATOM 0 HD3 ARG A 42 27.932 -1.359 -3.802 1.00 0.00 H new ATOM 0 HE ARG A 42 29.286 -3.907 -3.247 1.00 0.00 H new ATOM 0 HH11 ARG A 42 29.061 -0.453 -2.363 1.00 0.00 H new ATOM 0 HH12 ARG A 42 30.649 -0.447 -1.587 1.00 0.00 H new ATOM 0 HH21 ARG A 42 31.294 -3.873 -2.207 1.00 0.00 H new ATOM 0 HH22 ARG A 42 31.906 -2.374 -1.500 1.00 0.00 H new ATOM 625 N ASN A 43 26.082 1.023 -4.205 1.00 0.00 N ATOM 626 CA ASN A 43 26.732 1.722 -5.304 1.00 0.00 C ATOM 627 C ASN A 43 27.087 3.134 -4.855 1.00 0.00 C ATOM 628 O ASN A 43 28.213 3.591 -5.035 1.00 0.00 O ATOM 629 CB ASN A 43 25.803 1.734 -6.524 1.00 0.00 C ATOM 630 CG ASN A 43 26.475 2.370 -7.738 1.00 0.00 C ATOM 631 OD1 ASN A 43 27.099 1.676 -8.537 1.00 0.00 O ATOM 632 ND2 ASN A 43 26.347 3.690 -7.886 1.00 0.00 N ATOM 0 H ASN A 43 25.113 0.775 -4.405 1.00 0.00 H new ATOM 0 HA ASN A 43 27.652 1.212 -5.589 1.00 0.00 H new ATOM 0 HB2 ASN A 43 25.506 0.713 -6.765 1.00 0.00 H new ATOM 0 HB3 ASN A 43 24.892 2.283 -6.283 1.00 0.00 H new ATOM 0 HD21 ASN A 43 26.776 4.158 -8.685 1.00 0.00 H new ATOM 0 HD22 ASN A 43 25.821 4.231 -7.200 1.00 0.00 H new ATOM 639 N GLN A 44 26.100 3.793 -4.242 1.00 0.00 N ATOM 640 CA GLN A 44 26.201 5.096 -3.627 1.00 0.00 C ATOM 641 C GLN A 44 27.370 5.123 -2.645 1.00 0.00 C ATOM 642 O GLN A 44 28.155 6.067 -2.600 1.00 0.00 O ATOM 643 CB GLN A 44 24.905 5.436 -2.874 1.00 0.00 C ATOM 644 CG GLN A 44 23.647 5.223 -3.721 1.00 0.00 C ATOM 645 CD GLN A 44 22.397 5.882 -3.140 1.00 0.00 C ATOM 646 OE1 GLN A 44 21.548 6.358 -3.890 1.00 0.00 O ATOM 647 NE2 GLN A 44 22.263 5.905 -1.812 1.00 0.00 N ATOM 0 H GLN A 44 25.162 3.400 -4.164 1.00 0.00 H new ATOM 0 HA GLN A 44 26.365 5.833 -4.413 1.00 0.00 H new ATOM 0 HB2 GLN A 44 24.841 4.821 -1.977 1.00 0.00 H new ATOM 0 HB3 GLN A 44 24.944 6.475 -2.546 1.00 0.00 H new ATOM 0 HG2 GLN A 44 23.823 5.617 -4.722 1.00 0.00 H new ATOM 0 HG3 GLN A 44 23.467 4.153 -3.826 1.00 0.00 H new ATOM 0 HE21 GLN A 44 22.988 5.500 -1.219 1.00 0.00 H new ATOM 0 HE22 GLN A 44 21.436 6.327 -1.390 1.00 0.00 H new ATOM 656 N ARG A 45 27.432 4.048 -1.855 1.00 0.00 N ATOM 657 CA ARG A 45 28.338 3.799 -0.754 1.00 0.00 C ATOM 658 C ARG A 45 27.918 4.661 0.433 1.00 0.00 C ATOM 659 O ARG A 45 28.634 5.565 0.858 1.00 0.00 O ATOM 660 CB ARG A 45 29.818 3.938 -1.146 1.00 0.00 C ATOM 661 CG ARG A 45 30.630 3.144 -0.117 1.00 0.00 C ATOM 662 CD ARG A 45 32.144 3.222 -0.297 1.00 0.00 C ATOM 663 NE ARG A 45 32.775 2.335 0.688 1.00 0.00 N ATOM 664 CZ ARG A 45 34.088 2.144 0.876 1.00 0.00 C ATOM 665 NH1 ARG A 45 34.995 2.799 0.138 1.00 0.00 N ATOM 666 NH2 ARG A 45 34.475 1.281 1.823 1.00 0.00 N ATOM 0 H ARG A 45 26.789 3.268 -1.990 1.00 0.00 H new ATOM 0 HA ARG A 45 28.260 2.754 -0.454 1.00 0.00 H new ATOM 0 HB2 ARG A 45 29.988 3.554 -2.152 1.00 0.00 H new ATOM 0 HB3 ARG A 45 30.119 4.986 -1.150 1.00 0.00 H new ATOM 0 HG2 ARG A 45 30.378 3.505 0.880 1.00 0.00 H new ATOM 0 HG3 ARG A 45 30.326 2.098 -0.164 1.00 0.00 H new ATOM 0 HD2 ARG A 45 32.421 2.924 -1.308 1.00 0.00 H new ATOM 0 HD3 ARG A 45 32.490 4.247 -0.161 1.00 0.00 H new ATOM 0 HE ARG A 45 32.147 1.808 1.294 1.00 0.00 H new ATOM 0 HH11 ARG A 45 34.690 3.455 -0.581 1.00 0.00 H new ATOM 0 HH12 ARG A 45 35.990 2.641 0.295 1.00 0.00 H new ATOM 0 HH21 ARG A 45 33.777 0.788 2.380 1.00 0.00 H new ATOM 0 HH22 ARG A 45 35.468 1.116 1.988 1.00 0.00 H new ATOM 680 N LYS A 46 26.746 4.333 0.988 1.00 0.00 N ATOM 681 CA LYS A 46 26.147 4.963 2.147 1.00 0.00 C ATOM 682 C LYS A 46 26.624 4.214 3.393 1.00 0.00 C ATOM 683 O LYS A 46 25.839 3.765 4.224 1.00 0.00 O ATOM 684 CB LYS A 46 24.627 4.966 1.948 1.00 0.00 C ATOM 685 CG LYS A 46 23.913 5.907 2.926 1.00 0.00 C ATOM 686 CD LYS A 46 22.451 6.098 2.503 1.00 0.00 C ATOM 687 CE LYS A 46 21.677 6.980 3.489 1.00 0.00 C ATOM 688 NZ LYS A 46 21.526 6.340 4.808 1.00 0.00 N ATOM 0 H LYS A 46 26.168 3.581 0.614 1.00 0.00 H new ATOM 0 HA LYS A 46 26.447 6.003 2.277 1.00 0.00 H new ATOM 0 HB2 LYS A 46 24.397 5.266 0.926 1.00 0.00 H new ATOM 0 HB3 LYS A 46 24.244 3.954 2.077 1.00 0.00 H new ATOM 0 HG2 LYS A 46 23.957 5.497 3.935 1.00 0.00 H new ATOM 0 HG3 LYS A 46 24.421 6.871 2.951 1.00 0.00 H new ATOM 0 HD2 LYS A 46 22.417 6.548 1.511 1.00 0.00 H new ATOM 0 HD3 LYS A 46 21.965 5.125 2.429 1.00 0.00 H new ATOM 0 HE2 LYS A 46 22.195 7.932 3.606 1.00 0.00 H new ATOM 0 HE3 LYS A 46 20.691 7.201 3.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 20.884 6.908 5.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 21.132 5.385 4.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 22.455 6.275 5.271 1.00 0.00 H new ATOM 702 N ILE A 47 27.954 4.113 3.475 1.00 0.00 N ATOM 703 CA ILE A 47 28.751 3.514 4.535 1.00 0.00 C ATOM 704 C ILE A 47 28.628 1.990 4.451 1.00 0.00 C ATOM 705 O ILE A 47 27.788 1.387 5.116 1.00 0.00 O ATOM 706 CB ILE A 47 28.434 4.098 5.934 1.00 0.00 C ATOM 707 CG1 ILE A 47 28.738 5.608 6.054 1.00 0.00 C ATOM 708 CG2 ILE A 47 29.307 3.405 6.996 1.00 0.00 C ATOM 709 CD1 ILE A 47 27.776 6.542 5.313 1.00 0.00 C ATOM 0 H ILE A 47 28.547 4.483 2.732 1.00 0.00 H new ATOM 0 HA ILE A 47 29.799 3.774 4.384 1.00 0.00 H new ATOM 0 HB ILE A 47 27.367 3.933 6.084 1.00 0.00 H new ATOM 0 HG12 ILE A 47 28.735 5.877 7.110 1.00 0.00 H new ATOM 0 HG13 ILE A 47 29.747 5.787 5.682 1.00 0.00 H new ATOM 0 HG21 ILE A 47 29.081 3.819 7.979 1.00 0.00 H new ATOM 0 HG22 ILE A 47 29.099 2.335 6.996 1.00 0.00 H new ATOM 0 HG23 ILE A 47 30.360 3.570 6.766 1.00 0.00 H new ATOM 0 HD11 ILE A 47 28.083 7.577 5.466 1.00 0.00 H new ATOM 0 HD12 ILE A 47 27.793 6.312 4.248 1.00 0.00 H new ATOM 0 HD13 ILE A 47 26.766 6.403 5.698 1.00 0.00 H new ATOM 721 N VAL A 48 29.481 1.384 3.614 1.00 0.00 N ATOM 722 CA VAL A 48 29.635 -0.056 3.441 1.00 0.00 C ATOM 723 C VAL A 48 31.097 -0.353 3.085 1.00 0.00 C ATOM 724 O VAL A 48 31.797 0.592 2.654 1.00 0.00 O ATOM 725 CB VAL A 48 28.681 -0.616 2.366 1.00 0.00 C ATOM 726 CG1 VAL A 48 27.204 -0.472 2.750 1.00 0.00 C ATOM 727 CG2 VAL A 48 28.898 0.036 0.999 1.00 0.00 C ATOM 728 OXT VAL A 48 31.492 -1.529 3.235 1.00 0.00 O ATOM 0 H VAL A 48 30.110 1.916 3.013 1.00 0.00 H new ATOM 0 HA VAL A 48 29.371 -0.552 4.375 1.00 0.00 H new ATOM 0 HB VAL A 48 28.925 -1.676 2.301 1.00 0.00 H new ATOM 0 HG11 VAL A 48 26.580 -0.883 1.956 1.00 0.00 H new ATOM 0 HG12 VAL A 48 27.015 -1.013 3.677 1.00 0.00 H new ATOM 0 HG13 VAL A 48 26.966 0.582 2.890 1.00 0.00 H new ATOM 0 HG21 VAL A 48 28.203 -0.392 0.277 1.00 0.00 H new ATOM 0 HG22 VAL A 48 28.725 1.109 1.076 1.00 0.00 H new ATOM 0 HG23 VAL A 48 29.921 -0.144 0.668 1.00 0.00 H new TER 738 VAL A 48