USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 366 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 82:sc= 0.197 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -6.63! C(o=-6.6!,f=-13!) USER MOD Single : A 26 SER OG : rot 88:sc= 0.819 USER MOD Single : A 27 THR OG1 : rot 71:sc= 0.19 USER MOD Single : A 29 ASN : amide:sc= -4.52! C(o=-4.5!,f=-5.2!) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 36 LYS NZ :NH3+ -164:sc= -0.0543 (180deg=-0.357) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -31.525 -3.282 4.752 1.00 0.00 N ATOM 2 CA ALA A 1 -31.963 -3.613 3.371 1.00 0.00 C ATOM 3 C ALA A 1 -31.620 -2.488 2.402 1.00 0.00 C ATOM 4 O ALA A 1 -32.503 -1.911 1.768 1.00 0.00 O ATOM 5 CB ALA A 1 -33.458 -3.892 3.345 1.00 0.00 C ATOM 0 H1 ALA A 1 -31.771 -4.065 5.391 1.00 0.00 H new ATOM 0 H2 ALA A 1 -30.495 -3.135 4.764 1.00 0.00 H new ATOM 0 H3 ALA A 1 -32.002 -2.414 5.069 1.00 0.00 H new ATOM 0 HA ALA A 1 -31.430 -4.509 3.053 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -33.765 -4.133 2.327 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -33.683 -4.733 4.001 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -33.999 -3.010 3.688 1.00 0.00 H new ATOM 13 N LYS A 2 -30.332 -2.181 2.288 1.00 0.00 N ATOM 14 CA LYS A 2 -29.877 -1.124 1.392 1.00 0.00 C ATOM 15 C LYS A 2 -29.337 -1.709 0.092 1.00 0.00 C ATOM 16 O LYS A 2 -28.742 -2.787 0.082 1.00 0.00 O ATOM 17 CB LYS A 2 -28.799 -0.275 2.068 1.00 0.00 C ATOM 18 CG LYS A 2 -29.201 1.178 2.259 1.00 0.00 C ATOM 19 CD LYS A 2 -30.249 1.329 3.349 1.00 0.00 C ATOM 20 CE LYS A 2 -29.644 1.889 4.626 1.00 0.00 C ATOM 21 NZ LYS A 2 -30.444 3.021 5.170 1.00 0.00 N ATOM 0 H LYS A 2 -29.586 -2.648 2.804 1.00 0.00 H new ATOM 0 HA LYS A 2 -30.733 -0.490 1.159 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -28.563 -0.709 3.040 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -27.888 -0.316 1.471 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -28.321 1.769 2.515 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -29.590 1.575 1.321 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -31.045 1.988 3.002 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -30.705 0.360 3.555 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -29.579 1.099 5.374 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -28.626 2.226 4.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -29.998 3.374 6.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -30.485 3.786 4.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -31.408 2.694 5.383 1.00 0.00 H new ATOM 35 N ILE A 3 -29.553 -0.992 -1.005 1.00 0.00 N ATOM 36 CA ILE A 3 -29.094 -1.437 -2.314 1.00 0.00 C ATOM 37 C ILE A 3 -27.675 -0.955 -2.608 1.00 0.00 C ATOM 38 O ILE A 3 -26.857 -1.701 -3.147 1.00 0.00 O ATOM 39 CB ILE A 3 -30.033 -0.943 -3.430 1.00 0.00 C ATOM 40 CG1 ILE A 3 -31.493 -1.180 -3.039 1.00 0.00 C ATOM 41 CG2 ILE A 3 -29.710 -1.640 -4.742 1.00 0.00 C ATOM 42 CD1 ILE A 3 -32.317 0.088 -2.986 1.00 0.00 C ATOM 0 H ILE A 3 -30.044 -0.098 -1.013 1.00 0.00 H new ATOM 0 HA ILE A 3 -29.099 -2.527 -2.292 1.00 0.00 H new ATOM 0 HB ILE A 3 -29.882 0.128 -3.565 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -31.945 -1.868 -3.753 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -31.525 -1.666 -2.064 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -30.382 -1.280 -5.521 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -28.679 -1.425 -5.024 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -29.836 -2.716 -4.623 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -33.341 -0.155 -2.703 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -31.889 0.770 -2.251 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -32.315 0.564 -3.966 1.00 0.00 H new ATOM 54 N PRO A 4 -27.365 0.306 -2.265 1.00 0.00 N ATOM 55 CA PRO A 4 -26.044 0.887 -2.501 1.00 0.00 C ATOM 56 C PRO A 4 -25.033 0.518 -1.419 1.00 0.00 C ATOM 57 O PRO A 4 -23.860 0.882 -1.506 1.00 0.00 O ATOM 58 CB PRO A 4 -26.326 2.387 -2.480 1.00 0.00 C ATOM 59 CG PRO A 4 -27.481 2.545 -1.549 1.00 0.00 C ATOM 60 CD PRO A 4 -28.283 1.267 -1.627 1.00 0.00 C ATOM 0 HA PRO A 4 -25.598 0.527 -3.428 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -25.458 2.948 -2.132 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -26.567 2.758 -3.476 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -27.135 2.723 -0.531 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -28.091 3.402 -1.832 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -28.591 0.928 -0.638 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -29.191 1.401 -2.215 1.00 0.00 H new ATOM 68 N ILE A 5 -25.490 -0.203 -0.400 1.00 0.00 N ATOM 69 CA ILE A 5 -24.614 -0.613 0.693 1.00 0.00 C ATOM 70 C ILE A 5 -23.381 -1.336 0.165 1.00 0.00 C ATOM 71 O ILE A 5 -22.279 -1.168 0.686 1.00 0.00 O ATOM 72 CB ILE A 5 -25.344 -1.530 1.693 1.00 0.00 C ATOM 73 CG1 ILE A 5 -24.528 -1.672 2.980 1.00 0.00 C ATOM 74 CG2 ILE A 5 -25.605 -2.892 1.069 1.00 0.00 C ATOM 75 CD1 ILE A 5 -23.506 -2.787 2.931 1.00 0.00 C ATOM 0 H ILE A 5 -26.457 -0.514 -0.308 1.00 0.00 H new ATOM 0 HA ILE A 5 -24.308 0.298 1.208 1.00 0.00 H new ATOM 0 HB ILE A 5 -26.304 -1.078 1.944 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -24.017 -0.731 3.181 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -25.208 -1.850 3.813 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -26.121 -3.529 1.788 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -26.224 -2.772 0.180 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -24.657 -3.353 0.792 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -22.966 -2.828 3.877 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -24.012 -3.737 2.761 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -22.803 -2.600 2.120 1.00 0.00 H new ATOM 87 N LYS A 6 -23.574 -2.139 -0.875 1.00 0.00 N ATOM 88 CA LYS A 6 -22.475 -2.883 -1.477 1.00 0.00 C ATOM 89 C LYS A 6 -21.577 -1.954 -2.286 1.00 0.00 C ATOM 90 O LYS A 6 -20.367 -2.164 -2.373 1.00 0.00 O ATOM 91 CB LYS A 6 -23.015 -4.000 -2.373 1.00 0.00 C ATOM 92 CG LYS A 6 -23.917 -3.502 -3.490 1.00 0.00 C ATOM 93 CD LYS A 6 -25.103 -4.429 -3.701 1.00 0.00 C ATOM 94 CE LYS A 6 -24.813 -5.467 -4.774 1.00 0.00 C ATOM 95 NZ LYS A 6 -25.409 -5.093 -6.085 1.00 0.00 N ATOM 0 H LYS A 6 -24.480 -2.291 -1.318 1.00 0.00 H new ATOM 0 HA LYS A 6 -21.885 -3.328 -0.676 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -22.176 -4.542 -2.809 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -23.569 -4.711 -1.760 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -24.274 -2.500 -3.252 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -23.345 -3.425 -4.415 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -25.346 -4.930 -2.764 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -25.978 -3.844 -3.986 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -23.735 -5.582 -4.885 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -25.206 -6.434 -4.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -25.188 -5.826 -6.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -26.441 -5.008 -5.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -25.015 -4.183 -6.398 1.00 0.00 H new ATOM 109 N ALA A 7 -22.178 -0.923 -2.873 1.00 0.00 N ATOM 110 CA ALA A 7 -21.432 0.041 -3.672 1.00 0.00 C ATOM 111 C ALA A 7 -20.580 0.943 -2.787 1.00 0.00 C ATOM 112 O ALA A 7 -19.472 1.329 -3.160 1.00 0.00 O ATOM 113 CB ALA A 7 -22.384 0.873 -4.519 1.00 0.00 C ATOM 0 H ALA A 7 -23.178 -0.735 -2.810 1.00 0.00 H new ATOM 0 HA ALA A 7 -20.764 -0.510 -4.333 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -21.814 1.589 -5.111 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -22.946 0.218 -5.185 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -23.076 1.409 -3.869 1.00 0.00 H new ATOM 119 N ILE A 8 -21.103 1.273 -1.611 1.00 0.00 N ATOM 120 CA ILE A 8 -20.388 2.126 -0.670 1.00 0.00 C ATOM 121 C ILE A 8 -19.207 1.383 -0.057 1.00 0.00 C ATOM 122 O ILE A 8 -18.161 1.972 0.217 1.00 0.00 O ATOM 123 CB ILE A 8 -21.315 2.616 0.458 1.00 0.00 C ATOM 124 CG1 ILE A 8 -20.544 3.510 1.432 1.00 0.00 C ATOM 125 CG2 ILE A 8 -21.928 1.430 1.189 1.00 0.00 C ATOM 126 CD1 ILE A 8 -21.320 3.847 2.687 1.00 0.00 C ATOM 0 H ILE A 8 -22.019 0.963 -1.287 1.00 0.00 H new ATOM 0 HA ILE A 8 -20.025 2.989 -1.229 1.00 0.00 H new ATOM 0 HB ILE A 8 -22.120 3.204 0.018 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -19.615 3.013 1.711 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -20.270 4.435 0.924 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -22.581 1.790 1.984 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -22.507 0.830 0.487 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -21.135 0.819 1.620 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -20.712 4.483 3.331 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -22.236 4.373 2.418 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -21.571 2.928 3.217 1.00 0.00 H new ATOM 138 N LYS A 9 -19.384 0.084 0.153 1.00 0.00 N ATOM 139 CA LYS A 9 -18.337 -0.748 0.732 1.00 0.00 C ATOM 140 C LYS A 9 -17.230 -1.010 -0.282 1.00 0.00 C ATOM 141 O LYS A 9 -16.072 -1.208 0.085 1.00 0.00 O ATOM 142 CB LYS A 9 -18.925 -2.074 1.219 1.00 0.00 C ATOM 143 CG LYS A 9 -19.886 -1.918 2.385 1.00 0.00 C ATOM 144 CD LYS A 9 -19.152 -1.546 3.662 1.00 0.00 C ATOM 145 CE LYS A 9 -20.117 -1.309 4.812 1.00 0.00 C ATOM 146 NZ LYS A 9 -19.580 -1.821 6.102 1.00 0.00 N ATOM 0 H LYS A 9 -20.244 -0.416 -0.070 1.00 0.00 H new ATOM 0 HA LYS A 9 -17.908 -0.215 1.581 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -19.445 -2.557 0.392 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -18.111 -2.736 1.515 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -20.623 -1.150 2.151 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -20.432 -2.849 2.535 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -18.456 -2.342 3.928 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -18.559 -0.647 3.493 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -20.320 -0.242 4.901 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -21.067 -1.797 4.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -20.268 -1.640 6.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -19.410 -2.844 6.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -18.686 -1.337 6.322 1.00 0.00 H new ATOM 160 N THR A 10 -17.594 -1.011 -1.560 1.00 0.00 N ATOM 161 CA THR A 10 -16.631 -1.249 -2.628 1.00 0.00 C ATOM 162 C THR A 10 -15.724 -0.039 -2.824 1.00 0.00 C ATOM 163 O THR A 10 -14.547 -0.180 -3.153 1.00 0.00 O ATOM 164 CB THR A 10 -17.356 -1.577 -3.934 1.00 0.00 C ATOM 165 OG1 THR A 10 -17.823 -2.915 -3.925 1.00 0.00 O ATOM 166 CG2 THR A 10 -16.487 -1.402 -5.161 1.00 0.00 C ATOM 0 H THR A 10 -18.549 -0.850 -1.881 1.00 0.00 H new ATOM 0 HA THR A 10 -16.012 -2.100 -2.342 1.00 0.00 H new ATOM 0 HB THR A 10 -18.184 -0.870 -3.991 1.00 0.00 H new ATOM 0 HG1 THR A 10 -18.674 -2.961 -3.441 1.00 0.00 H new ATOM 0 HG21 THR A 10 -17.062 -1.651 -6.053 1.00 0.00 H new ATOM 0 HG22 THR A 10 -16.150 -0.367 -5.224 1.00 0.00 H new ATOM 0 HG23 THR A 10 -15.622 -2.062 -5.091 1.00 0.00 H new ATOM 174 N VAL A 11 -16.279 1.151 -2.621 1.00 0.00 N ATOM 175 CA VAL A 11 -15.516 2.382 -2.775 1.00 0.00 C ATOM 176 C VAL A 11 -14.535 2.558 -1.618 1.00 0.00 C ATOM 177 O VAL A 11 -13.435 3.081 -1.795 1.00 0.00 O ATOM 178 CB VAL A 11 -16.456 3.612 -2.883 1.00 0.00 C ATOM 179 CG1 VAL A 11 -16.534 4.395 -1.575 1.00 0.00 C ATOM 180 CG2 VAL A 11 -16.015 4.516 -4.024 1.00 0.00 C ATOM 0 H VAL A 11 -17.253 1.288 -2.350 1.00 0.00 H new ATOM 0 HA VAL A 11 -14.947 2.309 -3.702 1.00 0.00 H new ATOM 0 HB VAL A 11 -17.458 3.239 -3.092 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -17.203 5.246 -1.700 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -16.914 3.747 -0.785 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -15.540 4.752 -1.305 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -16.684 5.374 -4.087 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -14.997 4.862 -3.842 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -16.047 3.961 -4.961 1.00 0.00 H new ATOM 190 N GLY A 12 -14.947 2.115 -0.436 1.00 0.00 N ATOM 191 CA GLY A 12 -14.101 2.227 0.737 1.00 0.00 C ATOM 192 C GLY A 12 -12.924 1.268 0.706 1.00 0.00 C ATOM 193 O GLY A 12 -11.842 1.591 1.196 1.00 0.00 O ATOM 0 H GLY A 12 -15.854 1.679 -0.269 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -13.730 3.249 0.815 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.697 2.035 1.629 1.00 0.00 H new ATOM 197 N LYS A 13 -13.133 0.087 0.132 1.00 0.00 N ATOM 198 CA LYS A 13 -12.075 -0.916 0.046 1.00 0.00 C ATOM 199 C LYS A 13 -11.103 -0.593 -1.084 1.00 0.00 C ATOM 200 O LYS A 13 -9.918 -0.919 -1.008 1.00 0.00 O ATOM 201 CB LYS A 13 -12.674 -2.310 -0.159 1.00 0.00 C ATOM 202 CG LYS A 13 -13.406 -2.472 -1.480 1.00 0.00 C ATOM 203 CD LYS A 13 -14.389 -3.631 -1.434 1.00 0.00 C ATOM 204 CE LYS A 13 -13.737 -4.898 -0.901 1.00 0.00 C ATOM 205 NZ LYS A 13 -13.889 -6.040 -1.845 1.00 0.00 N ATOM 0 H LYS A 13 -14.022 -0.199 -0.279 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.524 -0.902 0.986 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -11.876 -3.050 -0.103 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.364 -2.523 0.657 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -13.939 -1.551 -1.717 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -12.684 -2.638 -2.279 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -15.237 -3.365 -0.803 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.781 -3.816 -2.434 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.678 -4.714 -0.722 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -14.182 -5.159 0.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.431 -6.884 -1.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -14.900 -6.233 -1.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.442 -5.801 -2.753 1.00 0.00 H new ATOM 219 N ALA A 14 -11.607 0.051 -2.133 1.00 0.00 N ATOM 220 CA ALA A 14 -10.774 0.416 -3.273 1.00 0.00 C ATOM 221 C ALA A 14 -9.809 1.534 -2.906 1.00 0.00 C ATOM 222 O ALA A 14 -8.616 1.462 -3.202 1.00 0.00 O ATOM 223 CB ALA A 14 -11.642 0.827 -4.455 1.00 0.00 C ATOM 0 H ALA A 14 -12.585 0.330 -2.217 1.00 0.00 H new ATOM 0 HA ALA A 14 -10.187 -0.457 -3.559 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -11.005 1.096 -5.298 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -12.287 -0.004 -4.739 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -12.256 1.683 -4.175 1.00 0.00 H new ATOM 229 N VAL A 15 -10.331 2.564 -2.255 1.00 0.00 N ATOM 230 CA VAL A 15 -9.514 3.697 -1.840 1.00 0.00 C ATOM 231 C VAL A 15 -8.613 3.312 -0.674 1.00 0.00 C ATOM 232 O VAL A 15 -7.560 3.915 -0.461 1.00 0.00 O ATOM 233 CB VAL A 15 -10.384 4.898 -1.426 1.00 0.00 C ATOM 234 CG1 VAL A 15 -9.510 6.086 -1.056 1.00 0.00 C ATOM 235 CG2 VAL A 15 -11.354 5.264 -2.539 1.00 0.00 C ATOM 0 H VAL A 15 -11.316 2.639 -2.003 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.904 3.983 -2.697 1.00 0.00 H new ATOM 0 HB VAL A 15 -10.966 4.618 -0.548 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -10.141 6.926 -0.766 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -8.861 5.815 -0.223 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.900 6.370 -1.913 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -11.960 6.115 -2.228 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.795 5.526 -3.437 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -12.003 4.414 -2.750 1.00 0.00 H new ATOM 245 N GLY A 16 -9.035 2.300 0.076 1.00 0.00 N ATOM 246 CA GLY A 16 -8.258 1.842 1.211 1.00 0.00 C ATOM 247 C GLY A 16 -7.100 0.959 0.796 1.00 0.00 C ATOM 248 O GLY A 16 -6.079 0.900 1.482 1.00 0.00 O ATOM 0 H GLY A 16 -9.903 1.788 -0.083 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.877 2.704 1.759 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.906 1.291 1.893 1.00 0.00 H new ATOM 252 N LYS A 17 -7.255 0.272 -0.332 1.00 0.00 N ATOM 253 CA LYS A 17 -6.208 -0.608 -0.835 1.00 0.00 C ATOM 254 C LYS A 17 -5.194 0.179 -1.654 1.00 0.00 C ATOM 255 O LYS A 17 -3.992 -0.080 -1.589 1.00 0.00 O ATOM 256 CB LYS A 17 -6.812 -1.729 -1.683 1.00 0.00 C ATOM 257 CG LYS A 17 -6.540 -3.119 -1.130 1.00 0.00 C ATOM 258 CD LYS A 17 -7.658 -4.088 -1.480 1.00 0.00 C ATOM 259 CE LYS A 17 -7.242 -5.530 -1.236 1.00 0.00 C ATOM 260 NZ LYS A 17 -8.137 -6.494 -1.934 1.00 0.00 N ATOM 0 H LYS A 17 -8.093 0.308 -0.913 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.697 -1.052 0.019 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.889 -1.579 -1.755 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.412 -1.664 -2.695 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.596 -3.492 -1.528 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.430 -3.065 -0.047 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.541 -3.857 -0.884 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.937 -3.961 -2.526 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.217 -5.674 -1.577 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.253 -5.734 -0.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.819 -7.465 -1.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.111 -6.375 -1.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.107 -6.316 -2.958 1.00 0.00 H new ATOM 274 N GLY A 18 -5.685 1.148 -2.419 1.00 0.00 N ATOM 275 CA GLY A 18 -4.807 1.966 -3.232 1.00 0.00 C ATOM 276 C GLY A 18 -3.871 2.807 -2.388 1.00 0.00 C ATOM 277 O GLY A 18 -2.689 2.939 -2.700 1.00 0.00 O ATOM 0 H GLY A 18 -6.676 1.381 -2.490 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.223 1.325 -3.892 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.405 2.618 -3.869 1.00 0.00 H new ATOM 281 N LEU A 19 -4.402 3.372 -1.309 1.00 0.00 N ATOM 282 CA LEU A 19 -3.608 4.199 -0.409 1.00 0.00 C ATOM 283 C LEU A 19 -2.723 3.328 0.474 1.00 0.00 C ATOM 284 O LEU A 19 -1.547 3.627 0.681 1.00 0.00 O ATOM 285 CB LEU A 19 -4.525 5.073 0.452 1.00 0.00 C ATOM 286 CG LEU A 19 -3.898 5.625 1.737 1.00 0.00 C ATOM 287 CD1 LEU A 19 -3.532 7.091 1.565 1.00 0.00 C ATOM 288 CD2 LEU A 19 -4.853 5.448 2.908 1.00 0.00 C ATOM 0 H LEU A 19 -5.380 3.272 -1.037 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.967 4.847 -1.006 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.870 5.912 -0.152 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.406 4.490 0.720 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.986 5.066 1.945 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.088 7.466 2.487 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.816 7.194 0.750 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.429 7.665 1.334 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.395 5.844 3.814 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.780 5.984 2.706 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.069 4.388 3.044 1.00 0.00 H new ATOM 300 N ARG A 20 -3.297 2.247 0.990 1.00 0.00 N ATOM 301 CA ARG A 20 -2.558 1.331 1.848 1.00 0.00 C ATOM 302 C ARG A 20 -1.415 0.680 1.081 1.00 0.00 C ATOM 303 O ARG A 20 -0.280 0.635 1.555 1.00 0.00 O ATOM 304 CB ARG A 20 -3.489 0.256 2.410 1.00 0.00 C ATOM 305 CG ARG A 20 -2.781 -0.746 3.306 1.00 0.00 C ATOM 306 CD ARG A 20 -1.692 -0.082 4.135 1.00 0.00 C ATOM 307 NE ARG A 20 -2.250 0.745 5.204 1.00 0.00 N ATOM 308 CZ ARG A 20 -1.725 0.842 6.425 1.00 0.00 C ATOM 309 NH1 ARG A 20 -0.617 0.182 6.740 1.00 0.00 N ATOM 310 NH2 ARG A 20 -2.310 1.608 7.336 1.00 0.00 N ATOM 0 H ARG A 20 -4.269 1.985 0.829 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.141 1.904 2.676 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.288 0.737 2.975 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.959 -0.276 1.583 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.506 -1.219 3.968 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.344 -1.536 2.695 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.047 -0.847 4.567 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.067 0.534 3.488 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.094 1.281 5.003 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.159 -0.407 6.044 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.224 0.264 7.678 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.160 2.121 7.101 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.910 1.684 8.271 1.00 0.00 H new ATOM 324 N ALA A 21 -1.723 0.182 -0.110 1.00 0.00 N ATOM 325 CA ALA A 21 -0.721 -0.462 -0.947 1.00 0.00 C ATOM 326 C ALA A 21 0.377 0.521 -1.324 1.00 0.00 C ATOM 327 O ALA A 21 1.552 0.161 -1.387 1.00 0.00 O ATOM 328 CB ALA A 21 -1.368 -1.054 -2.190 1.00 0.00 C ATOM 0 H ALA A 21 -2.658 0.212 -0.517 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.266 -1.273 -0.379 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.605 -1.532 -2.805 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.112 -1.794 -1.895 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.851 -0.261 -2.762 1.00 0.00 H new ATOM 334 N ILE A 22 -0.004 1.772 -1.550 1.00 0.00 N ATOM 335 CA ILE A 22 0.964 2.800 -1.890 1.00 0.00 C ATOM 336 C ILE A 22 1.833 3.096 -0.679 1.00 0.00 C ATOM 337 O ILE A 22 2.931 3.638 -0.802 1.00 0.00 O ATOM 338 CB ILE A 22 0.282 4.098 -2.365 1.00 0.00 C ATOM 339 CG1 ILE A 22 -0.295 3.910 -3.768 1.00 0.00 C ATOM 340 CG2 ILE A 22 1.267 5.259 -2.347 1.00 0.00 C ATOM 341 CD1 ILE A 22 -1.156 5.067 -4.224 1.00 0.00 C ATOM 0 H ILE A 22 -0.970 2.095 -1.504 1.00 0.00 H new ATOM 0 HA ILE A 22 1.575 2.426 -2.712 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.534 4.330 -1.680 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.524 3.776 -4.475 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.888 2.995 -3.789 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.766 6.166 -2.686 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.637 5.406 -1.333 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.103 5.037 -3.010 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.532 4.867 -5.227 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.995 5.188 -3.539 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.562 5.981 -4.235 1.00 0.00 H new ATOM 353 N ASN A 23 1.332 2.718 0.492 1.00 0.00 N ATOM 354 CA ASN A 23 2.057 2.919 1.733 1.00 0.00 C ATOM 355 C ASN A 23 3.150 1.876 1.860 1.00 0.00 C ATOM 356 O ASN A 23 4.338 2.189 1.837 1.00 0.00 O ATOM 357 CB ASN A 23 1.082 2.858 2.918 1.00 0.00 C ATOM 358 CG ASN A 23 1.380 1.756 3.924 1.00 0.00 C ATOM 359 OD1 ASN A 23 0.992 0.603 3.732 1.00 0.00 O ATOM 360 ND2 ASN A 23 2.073 2.108 5.000 1.00 0.00 N ATOM 0 H ASN A 23 0.423 2.269 0.604 1.00 0.00 H new ATOM 0 HA ASN A 23 2.527 3.903 1.733 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.097 3.818 3.434 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.071 2.719 2.534 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.304 1.411 5.708 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.374 3.075 5.119 1.00 0.00 H new ATOM 367 N ILE A 24 2.728 0.630 1.971 1.00 0.00 N ATOM 368 CA ILE A 24 3.655 -0.472 2.074 1.00 0.00 C ATOM 369 C ILE A 24 4.605 -0.424 0.896 1.00 0.00 C ATOM 370 O ILE A 24 5.718 -0.951 0.947 1.00 0.00 O ATOM 371 CB ILE A 24 2.932 -1.837 2.113 1.00 0.00 C ATOM 372 CG1 ILE A 24 1.785 -1.898 1.095 1.00 0.00 C ATOM 373 CG2 ILE A 24 2.409 -2.115 3.514 1.00 0.00 C ATOM 374 CD1 ILE A 24 2.241 -2.193 -0.315 1.00 0.00 C ATOM 0 H ILE A 24 1.745 0.359 1.992 1.00 0.00 H new ATOM 0 HA ILE A 24 4.203 -0.372 3.011 1.00 0.00 H new ATOM 0 HB ILE A 24 3.656 -2.605 1.843 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.075 -2.664 1.406 1.00 0.00 H new ATOM 0 HG13 ILE A 24 1.252 -0.947 1.104 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.902 -3.080 3.528 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.242 -2.133 4.217 1.00 0.00 H new ATOM 0 HG23 ILE A 24 1.708 -1.332 3.803 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.377 -2.221 -0.979 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.928 -1.414 -0.646 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.748 -3.158 -0.339 1.00 0.00 H new ATOM 386 N ALA A 25 4.157 0.240 -0.166 1.00 0.00 N ATOM 387 CA ALA A 25 4.961 0.385 -1.358 1.00 0.00 C ATOM 388 C ALA A 25 5.825 1.635 -1.268 1.00 0.00 C ATOM 389 O ALA A 25 6.874 1.725 -1.905 1.00 0.00 O ATOM 390 CB ALA A 25 4.080 0.427 -2.598 1.00 0.00 C ATOM 0 H ALA A 25 3.240 0.683 -0.217 1.00 0.00 H new ATOM 0 HA ALA A 25 5.618 -0.481 -1.438 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.705 0.537 -3.485 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.508 -0.498 -2.669 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.396 1.273 -2.530 1.00 0.00 H new ATOM 396 N SER A 26 5.380 2.597 -0.462 1.00 0.00 N ATOM 397 CA SER A 26 6.123 3.838 -0.281 1.00 0.00 C ATOM 398 C SER A 26 7.213 3.654 0.766 1.00 0.00 C ATOM 399 O SER A 26 8.291 4.241 0.669 1.00 0.00 O ATOM 400 CB SER A 26 5.183 4.973 0.131 1.00 0.00 C ATOM 401 OG SER A 26 4.677 5.653 -1.004 1.00 0.00 O ATOM 0 H SER A 26 4.513 2.540 0.073 1.00 0.00 H new ATOM 0 HA SER A 26 6.589 4.101 -1.231 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.356 4.570 0.716 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.715 5.675 0.772 1.00 0.00 H new ATOM 0 HG SER A 26 3.865 5.204 -1.319 1.00 0.00 H new ATOM 407 N THR A 27 6.925 2.825 1.763 1.00 0.00 N ATOM 408 CA THR A 27 7.879 2.549 2.826 1.00 0.00 C ATOM 409 C THR A 27 8.964 1.603 2.329 1.00 0.00 C ATOM 410 O THR A 27 10.135 1.744 2.681 1.00 0.00 O ATOM 411 CB THR A 27 7.168 1.942 4.037 1.00 0.00 C ATOM 412 OG1 THR A 27 6.029 2.707 4.386 1.00 0.00 O ATOM 413 CG2 THR A 27 8.050 1.846 5.263 1.00 0.00 C ATOM 0 H THR A 27 6.037 2.333 1.856 1.00 0.00 H new ATOM 0 HA THR A 27 8.342 3.489 3.127 1.00 0.00 H new ATOM 0 HB THR A 27 6.888 0.934 3.731 1.00 0.00 H new ATOM 0 HG1 THR A 27 5.336 2.592 3.703 1.00 0.00 H new ATOM 0 HG21 THR A 27 7.484 1.407 6.085 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.914 1.219 5.042 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.388 2.843 5.547 1.00 0.00 H new ATOM 421 N ALA A 28 8.564 0.641 1.504 1.00 0.00 N ATOM 422 CA ALA A 28 9.501 -0.325 0.952 1.00 0.00 C ATOM 423 C ALA A 28 10.463 0.343 -0.025 1.00 0.00 C ATOM 424 O ALA A 28 11.564 -0.153 -0.262 1.00 0.00 O ATOM 425 CB ALA A 28 8.749 -1.456 0.268 1.00 0.00 C ATOM 0 H ALA A 28 7.598 0.511 1.204 1.00 0.00 H new ATOM 0 HA ALA A 28 10.087 -0.739 1.773 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.462 -2.172 -0.141 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.107 -1.957 0.993 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.138 -1.051 -0.539 1.00 0.00 H new ATOM 431 N ASN A 29 10.043 1.474 -0.589 1.00 0.00 N ATOM 432 CA ASN A 29 10.876 2.205 -1.537 1.00 0.00 C ATOM 433 C ASN A 29 11.992 2.948 -0.805 1.00 0.00 C ATOM 434 O ASN A 29 13.175 2.713 -1.052 1.00 0.00 O ATOM 435 CB ASN A 29 10.016 3.170 -2.375 1.00 0.00 C ATOM 436 CG ASN A 29 10.223 4.635 -2.027 1.00 0.00 C ATOM 437 OD1 ASN A 29 11.331 5.161 -2.137 1.00 0.00 O ATOM 438 ND2 ASN A 29 9.155 5.300 -1.604 1.00 0.00 N ATOM 0 H ASN A 29 9.135 1.901 -0.406 1.00 0.00 H new ATOM 0 HA ASN A 29 11.341 1.493 -2.219 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.243 3.021 -3.431 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.965 2.918 -2.237 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.234 6.286 -1.355 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.256 4.825 -1.528 1.00 0.00 H new ATOM 445 N ASP A 30 11.604 3.837 0.101 1.00 0.00 N ATOM 446 CA ASP A 30 12.567 4.607 0.878 1.00 0.00 C ATOM 447 C ASP A 30 13.461 3.672 1.682 1.00 0.00 C ATOM 448 O ASP A 30 14.659 3.914 1.834 1.00 0.00 O ATOM 449 CB ASP A 30 11.845 5.578 1.813 1.00 0.00 C ATOM 450 CG ASP A 30 12.749 6.693 2.302 1.00 0.00 C ATOM 451 OD1 ASP A 30 13.836 6.877 1.715 1.00 0.00 O ATOM 452 OD2 ASP A 30 12.370 7.383 3.272 1.00 0.00 O ATOM 0 H ASP A 30 10.628 4.043 0.316 1.00 0.00 H new ATOM 0 HA ASP A 30 13.186 5.183 0.190 1.00 0.00 H new ATOM 0 HB2 ASP A 30 10.990 6.010 1.293 1.00 0.00 H new ATOM 0 HB3 ASP A 30 11.454 5.029 2.670 1.00 0.00 H new ATOM 457 N VAL A 31 12.867 2.596 2.184 1.00 0.00 N ATOM 458 CA VAL A 31 13.601 1.607 2.960 1.00 0.00 C ATOM 459 C VAL A 31 14.510 0.790 2.055 1.00 0.00 C ATOM 460 O VAL A 31 15.679 0.563 2.364 1.00 0.00 O ATOM 461 CB VAL A 31 12.646 0.655 3.701 1.00 0.00 C ATOM 462 CG1 VAL A 31 13.426 -0.433 4.420 1.00 0.00 C ATOM 463 CG2 VAL A 31 11.770 1.427 4.674 1.00 0.00 C ATOM 0 H VAL A 31 11.876 2.387 2.066 1.00 0.00 H new ATOM 0 HA VAL A 31 14.199 2.148 3.694 1.00 0.00 H new ATOM 0 HB VAL A 31 11.998 0.177 2.966 1.00 0.00 H new ATOM 0 HG11 VAL A 31 12.733 -1.096 4.938 1.00 0.00 H new ATOM 0 HG12 VAL A 31 14.003 -1.007 3.695 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.102 0.022 5.144 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.102 0.737 5.188 1.00 0.00 H new ATOM 0 HG22 VAL A 31 12.399 1.936 5.405 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.181 2.163 4.128 1.00 0.00 H new ATOM 473 N PHE A 32 13.957 0.355 0.929 1.00 0.00 N ATOM 474 CA PHE A 32 14.707 -0.435 -0.038 1.00 0.00 C ATOM 475 C PHE A 32 16.018 0.255 -0.394 1.00 0.00 C ATOM 476 O PHE A 32 17.015 -0.401 -0.699 1.00 0.00 O ATOM 477 CB PHE A 32 13.875 -0.659 -1.301 1.00 0.00 C ATOM 478 CG PHE A 32 14.677 -1.172 -2.461 1.00 0.00 C ATOM 479 CD1 PHE A 32 14.952 -2.524 -2.583 1.00 0.00 C ATOM 480 CD2 PHE A 32 15.157 -0.304 -3.428 1.00 0.00 C ATOM 481 CE1 PHE A 32 15.691 -3.002 -3.648 1.00 0.00 C ATOM 482 CE2 PHE A 32 15.897 -0.775 -4.495 1.00 0.00 C ATOM 483 CZ PHE A 32 16.164 -2.126 -4.605 1.00 0.00 C ATOM 0 H PHE A 32 12.989 0.537 0.663 1.00 0.00 H new ATOM 0 HA PHE A 32 14.933 -1.401 0.413 1.00 0.00 H new ATOM 0 HB2 PHE A 32 13.076 -1.367 -1.080 1.00 0.00 H new ATOM 0 HB3 PHE A 32 13.399 0.280 -1.585 1.00 0.00 H new ATOM 0 HD1 PHE A 32 14.584 -3.213 -1.837 1.00 0.00 H new ATOM 0 HD2 PHE A 32 14.950 0.753 -3.347 1.00 0.00 H new ATOM 0 HE1 PHE A 32 15.898 -4.059 -3.732 1.00 0.00 H new ATOM 0 HE2 PHE A 32 16.266 -0.088 -5.242 1.00 0.00 H new ATOM 0 HZ PHE A 32 16.742 -2.497 -5.439 1.00 0.00 H new ATOM 493 N ASN A 33 16.010 1.583 -0.350 1.00 0.00 N ATOM 494 CA ASN A 33 17.199 2.366 -0.663 1.00 0.00 C ATOM 495 C ASN A 33 18.171 2.360 0.512 1.00 0.00 C ATOM 496 O ASN A 33 19.382 2.234 0.330 1.00 0.00 O ATOM 497 CB ASN A 33 16.814 3.803 -1.016 1.00 0.00 C ATOM 498 CG ASN A 33 17.555 4.316 -2.236 1.00 0.00 C ATOM 499 OD1 ASN A 33 18.773 4.171 -2.344 1.00 0.00 O ATOM 500 ND2 ASN A 33 16.821 4.922 -3.161 1.00 0.00 N ATOM 0 H ASN A 33 15.193 2.140 -0.100 1.00 0.00 H new ATOM 0 HA ASN A 33 17.690 1.911 -1.524 1.00 0.00 H new ATOM 0 HB2 ASN A 33 15.740 3.855 -1.198 1.00 0.00 H new ATOM 0 HB3 ASN A 33 17.025 4.452 -0.166 1.00 0.00 H new ATOM 0 HD21 ASN A 33 17.264 5.290 -4.003 1.00 0.00 H new ATOM 0 HD22 ASN A 33 15.814 5.020 -3.030 1.00 0.00 H new ATOM 507 N PHE A 34 17.629 2.490 1.718 1.00 0.00 N ATOM 508 CA PHE A 34 18.443 2.492 2.927 1.00 0.00 C ATOM 509 C PHE A 34 18.800 1.067 3.342 1.00 0.00 C ATOM 510 O PHE A 34 19.416 0.849 4.385 1.00 0.00 O ATOM 511 CB PHE A 34 17.702 3.196 4.067 1.00 0.00 C ATOM 512 CG PHE A 34 18.100 4.633 4.250 1.00 0.00 C ATOM 513 CD1 PHE A 34 18.285 5.462 3.155 1.00 0.00 C ATOM 514 CD2 PHE A 34 18.290 5.155 5.520 1.00 0.00 C ATOM 515 CE1 PHE A 34 18.650 6.784 3.323 1.00 0.00 C ATOM 516 CE2 PHE A 34 18.655 6.477 5.694 1.00 0.00 C ATOM 517 CZ PHE A 34 18.835 7.292 4.594 1.00 0.00 C ATOM 0 H PHE A 34 16.628 2.595 1.884 1.00 0.00 H new ATOM 0 HA PHE A 34 19.365 3.034 2.714 1.00 0.00 H new ATOM 0 HB2 PHE A 34 16.630 3.147 3.877 1.00 0.00 H new ATOM 0 HB3 PHE A 34 17.886 2.656 4.996 1.00 0.00 H new ATOM 0 HD1 PHE A 34 18.142 5.070 2.159 1.00 0.00 H new ATOM 0 HD2 PHE A 34 18.151 4.522 6.384 1.00 0.00 H new ATOM 0 HE1 PHE A 34 18.791 7.420 2.461 1.00 0.00 H new ATOM 0 HE2 PHE A 34 18.799 6.872 6.689 1.00 0.00 H new ATOM 0 HZ PHE A 34 19.120 8.325 4.727 1.00 0.00 H new ATOM 527 N LEU A 35 18.408 0.099 2.517 1.00 0.00 N ATOM 528 CA LEU A 35 18.684 -1.305 2.794 1.00 0.00 C ATOM 529 C LEU A 35 18.968 -2.064 1.501 1.00 0.00 C ATOM 530 O LEU A 35 18.204 -2.945 1.106 1.00 0.00 O ATOM 531 CB LEU A 35 17.501 -1.942 3.528 1.00 0.00 C ATOM 532 CG LEU A 35 17.756 -3.346 4.080 1.00 0.00 C ATOM 533 CD1 LEU A 35 18.673 -3.284 5.292 1.00 0.00 C ATOM 534 CD2 LEU A 35 16.442 -4.023 4.440 1.00 0.00 C ATOM 0 H LEU A 35 17.897 0.264 1.650 1.00 0.00 H new ATOM 0 HA LEU A 35 19.568 -1.362 3.429 1.00 0.00 H new ATOM 0 HB2 LEU A 35 17.213 -1.291 4.354 1.00 0.00 H new ATOM 0 HB3 LEU A 35 16.652 -1.986 2.846 1.00 0.00 H new ATOM 0 HG LEU A 35 18.248 -3.936 3.307 1.00 0.00 H new ATOM 0 HD11 LEU A 35 18.843 -4.292 5.671 1.00 0.00 H new ATOM 0 HD12 LEU A 35 19.626 -2.838 5.005 1.00 0.00 H new ATOM 0 HD13 LEU A 35 18.208 -2.677 6.069 1.00 0.00 H new ATOM 0 HD21 LEU A 35 16.642 -5.021 4.831 1.00 0.00 H new ATOM 0 HD22 LEU A 35 15.924 -3.434 5.197 1.00 0.00 H new ATOM 0 HD23 LEU A 35 15.817 -4.100 3.550 1.00 0.00 H new ATOM 546 N LYS A 36 20.069 -1.711 0.843 1.00 0.00 N ATOM 547 CA LYS A 36 20.452 -2.354 -0.410 1.00 0.00 C ATOM 548 C LYS A 36 21.788 -3.080 -0.273 1.00 0.00 C ATOM 549 O LYS A 36 22.752 -2.764 -0.970 1.00 0.00 O ATOM 550 CB LYS A 36 20.540 -1.315 -1.530 1.00 0.00 C ATOM 551 CG LYS A 36 21.699 -0.344 -1.367 1.00 0.00 C ATOM 552 CD LYS A 36 21.339 1.043 -1.873 1.00 0.00 C ATOM 553 CE LYS A 36 22.551 1.962 -1.889 1.00 0.00 C ATOM 554 NZ LYS A 36 23.398 1.789 -0.676 1.00 0.00 N ATOM 0 H LYS A 36 20.711 -0.983 1.157 1.00 0.00 H new ATOM 0 HA LYS A 36 19.687 -3.090 -0.657 1.00 0.00 H new ATOM 0 HB2 LYS A 36 20.639 -1.830 -2.486 1.00 0.00 H new ATOM 0 HB3 LYS A 36 19.607 -0.752 -1.567 1.00 0.00 H new ATOM 0 HG2 LYS A 36 21.982 -0.287 -0.316 1.00 0.00 H new ATOM 0 HG3 LYS A 36 22.567 -0.717 -1.911 1.00 0.00 H new ATOM 0 HD2 LYS A 36 20.924 0.968 -2.878 1.00 0.00 H new ATOM 0 HD3 LYS A 36 20.563 1.473 -1.239 1.00 0.00 H new ATOM 0 HE2 LYS A 36 23.147 1.761 -2.779 1.00 0.00 H new ATOM 0 HE3 LYS A 36 22.219 2.998 -1.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 24.046 2.598 -0.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 22.791 1.737 0.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 23.950 0.911 -0.760 1.00 0.00 H new ATOM 568 N PRO A 37 21.857 -4.071 0.629 1.00 0.00 N ATOM 569 CA PRO A 37 23.073 -4.849 0.858 1.00 0.00 C ATOM 570 C PRO A 37 23.800 -5.191 -0.437 1.00 0.00 C ATOM 571 O PRO A 37 25.019 -5.050 -0.534 1.00 0.00 O ATOM 572 CB PRO A 37 22.543 -6.115 1.524 1.00 0.00 C ATOM 573 CG PRO A 37 21.326 -5.673 2.264 1.00 0.00 C ATOM 574 CD PRO A 37 20.749 -4.510 1.495 1.00 0.00 C ATOM 0 HA PRO A 37 23.806 -4.304 1.453 1.00 0.00 H new ATOM 0 HB2 PRO A 37 22.301 -6.879 0.785 1.00 0.00 H new ATOM 0 HB3 PRO A 37 23.282 -6.546 2.199 1.00 0.00 H new ATOM 0 HG2 PRO A 37 20.602 -6.485 2.339 1.00 0.00 H new ATOM 0 HG3 PRO A 37 21.579 -5.377 3.282 1.00 0.00 H new ATOM 0 HD2 PRO A 37 19.880 -4.810 0.910 1.00 0.00 H new ATOM 0 HD3 PRO A 37 20.424 -3.712 2.162 1.00 0.00 H new ATOM 582 N LYS A 38 23.042 -5.645 -1.426 1.00 0.00 N ATOM 583 CA LYS A 38 23.607 -6.014 -2.719 1.00 0.00 C ATOM 584 C LYS A 38 24.657 -5.007 -3.171 1.00 0.00 C ATOM 585 O LYS A 38 25.706 -5.382 -3.694 1.00 0.00 O ATOM 586 CB LYS A 38 22.502 -6.116 -3.769 1.00 0.00 C ATOM 587 CG LYS A 38 21.381 -7.065 -3.383 1.00 0.00 C ATOM 588 CD LYS A 38 20.671 -7.613 -4.609 1.00 0.00 C ATOM 589 CE LYS A 38 19.226 -7.148 -4.667 1.00 0.00 C ATOM 590 NZ LYS A 38 18.327 -8.036 -3.881 1.00 0.00 N ATOM 0 H LYS A 38 22.032 -5.767 -1.358 1.00 0.00 H new ATOM 0 HA LYS A 38 24.090 -6.985 -2.607 1.00 0.00 H new ATOM 0 HB2 LYS A 38 22.084 -5.124 -3.941 1.00 0.00 H new ATOM 0 HB3 LYS A 38 22.938 -6.446 -4.712 1.00 0.00 H new ATOM 0 HG2 LYS A 38 21.786 -7.890 -2.797 1.00 0.00 H new ATOM 0 HG3 LYS A 38 20.664 -6.544 -2.748 1.00 0.00 H new ATOM 0 HD2 LYS A 38 21.195 -7.291 -5.509 1.00 0.00 H new ATOM 0 HD3 LYS A 38 20.704 -8.702 -4.594 1.00 0.00 H new ATOM 0 HE2 LYS A 38 19.156 -6.130 -4.284 1.00 0.00 H new ATOM 0 HE3 LYS A 38 18.894 -7.122 -5.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 17.350 -7.686 -3.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 18.374 -9.003 -4.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 18.628 -8.041 -2.886 1.00 0.00 H new ATOM 604 N LYS A 39 24.365 -3.727 -2.975 1.00 0.00 N ATOM 605 CA LYS A 39 25.282 -2.666 -3.372 1.00 0.00 C ATOM 606 C LYS A 39 25.834 -1.931 -2.154 1.00 0.00 C ATOM 607 O LYS A 39 26.853 -1.246 -2.240 1.00 0.00 O ATOM 608 CB LYS A 39 24.573 -1.679 -4.301 1.00 0.00 C ATOM 609 CG LYS A 39 23.289 -2.228 -4.903 1.00 0.00 C ATOM 610 CD LYS A 39 22.862 -1.432 -6.126 1.00 0.00 C ATOM 611 CE LYS A 39 22.951 -2.266 -7.394 1.00 0.00 C ATOM 612 NZ LYS A 39 22.978 -1.416 -8.617 1.00 0.00 N ATOM 0 H LYS A 39 23.501 -3.399 -2.544 1.00 0.00 H new ATOM 0 HA LYS A 39 26.118 -3.122 -3.902 1.00 0.00 H new ATOM 0 HB2 LYS A 39 24.345 -0.769 -3.746 1.00 0.00 H new ATOM 0 HB3 LYS A 39 25.252 -1.399 -5.106 1.00 0.00 H new ATOM 0 HG2 LYS A 39 23.433 -3.272 -5.180 1.00 0.00 H new ATOM 0 HG3 LYS A 39 22.496 -2.203 -4.156 1.00 0.00 H new ATOM 0 HD2 LYS A 39 21.839 -1.079 -5.993 1.00 0.00 H new ATOM 0 HD3 LYS A 39 23.493 -0.549 -6.225 1.00 0.00 H new ATOM 0 HE2 LYS A 39 23.849 -2.883 -7.361 1.00 0.00 H new ATOM 0 HE3 LYS A 39 22.100 -2.945 -7.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 23.039 -2.022 -9.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 22.109 -0.846 -8.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 23.805 -0.786 -8.583 1.00 0.00 H new ATOM 626 N ARG A 40 25.155 -2.078 -1.022 1.00 0.00 N ATOM 627 CA ARG A 40 25.577 -1.428 0.213 1.00 0.00 C ATOM 628 C ARG A 40 26.827 -2.092 0.783 1.00 0.00 C ATOM 629 O ARG A 40 26.765 -3.201 1.314 1.00 0.00 O ATOM 630 CB ARG A 40 24.447 -1.471 1.242 1.00 0.00 C ATOM 631 CG ARG A 40 24.915 -1.246 2.670 1.00 0.00 C ATOM 632 CD ARG A 40 24.036 -0.237 3.391 1.00 0.00 C ATOM 633 NE ARG A 40 24.398 1.138 3.059 1.00 0.00 N ATOM 634 CZ ARG A 40 25.555 1.698 3.398 1.00 0.00 C ATOM 635 NH1 ARG A 40 26.455 1.005 4.083 1.00 0.00 N ATOM 636 NH2 ARG A 40 25.813 2.951 3.050 1.00 0.00 N ATOM 0 H ARG A 40 24.310 -2.642 -0.934 1.00 0.00 H new ATOM 0 HA ARG A 40 25.816 -0.389 -0.015 1.00 0.00 H new ATOM 0 HB2 ARG A 40 23.706 -0.713 0.988 1.00 0.00 H new ATOM 0 HB3 ARG A 40 23.947 -2.438 1.180 1.00 0.00 H new ATOM 0 HG2 ARG A 40 24.904 -2.192 3.211 1.00 0.00 H new ATOM 0 HG3 ARG A 40 25.946 -0.894 2.665 1.00 0.00 H new ATOM 0 HD2 ARG A 40 22.993 -0.411 3.128 1.00 0.00 H new ATOM 0 HD3 ARG A 40 24.122 -0.385 4.467 1.00 0.00 H new ATOM 0 HE ARG A 40 23.725 1.700 2.538 1.00 0.00 H new ATOM 0 HH11 ARG A 40 26.260 0.040 4.351 1.00 0.00 H new ATOM 0 HH12 ARG A 40 27.342 1.437 4.342 1.00 0.00 H new ATOM 0 HH21 ARG A 40 25.124 3.486 2.522 1.00 0.00 H new ATOM 0 HH22 ARG A 40 26.701 3.380 3.310 1.00 0.00 H new ATOM 650 N LYS A 41 27.961 -1.407 0.670 1.00 0.00 N ATOM 651 CA LYS A 41 29.225 -1.932 1.175 1.00 0.00 C ATOM 652 C LYS A 41 29.338 -1.725 2.682 1.00 0.00 C ATOM 653 O LYS A 41 29.629 -0.623 3.146 1.00 0.00 O ATOM 654 CB LYS A 41 30.402 -1.255 0.468 1.00 0.00 C ATOM 655 CG LYS A 41 30.326 -1.328 -1.048 1.00 0.00 C ATOM 656 CD LYS A 41 31.466 -0.563 -1.700 1.00 0.00 C ATOM 657 CE LYS A 41 32.758 -1.364 -1.678 1.00 0.00 C ATOM 658 NZ LYS A 41 33.912 -0.544 -1.215 1.00 0.00 N ATOM 0 H LYS A 41 28.030 -0.488 0.233 1.00 0.00 H new ATOM 0 HA LYS A 41 29.252 -3.002 0.970 1.00 0.00 H new ATOM 0 HB2 LYS A 41 30.444 -0.209 0.771 1.00 0.00 H new ATOM 0 HB3 LYS A 41 31.330 -1.720 0.800 1.00 0.00 H new ATOM 0 HG2 LYS A 41 30.358 -2.370 -1.365 1.00 0.00 H new ATOM 0 HG3 LYS A 41 29.373 -0.921 -1.386 1.00 0.00 H new ATOM 0 HD2 LYS A 41 31.203 -0.323 -2.730 1.00 0.00 H new ATOM 0 HD3 LYS A 41 31.615 0.384 -1.180 1.00 0.00 H new ATOM 0 HE2 LYS A 41 32.639 -2.227 -1.022 1.00 0.00 H new ATOM 0 HE3 LYS A 41 32.964 -1.749 -2.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 34.774 -1.126 -1.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 34.042 0.265 -1.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 33.728 -0.198 -0.252 1.00 0.00 H new ATOM 672 N ALA A 42 29.110 -2.792 3.440 1.00 0.00 N ATOM 673 CA ALA A 42 29.191 -2.725 4.894 1.00 0.00 C ATOM 674 C ALA A 42 30.569 -3.156 5.385 1.00 0.00 C ATOM 675 O ALA A 42 30.635 -4.074 6.229 1.00 0.00 O ATOM 676 CB ALA A 42 28.109 -3.588 5.525 1.00 0.00 C ATOM 677 OXT ALA A 42 31.571 -2.574 4.920 1.00 0.00 O ATOM 0 H ALA A 42 28.868 -3.712 3.072 1.00 0.00 H new ATOM 0 HA ALA A 42 29.033 -1.689 5.195 1.00 0.00 H new ATOM 0 HB1 ALA A 42 28.183 -3.528 6.611 1.00 0.00 H new ATOM 0 HB2 ALA A 42 27.129 -3.233 5.207 1.00 0.00 H new ATOM 0 HB3 ALA A 42 28.239 -4.623 5.210 1.00 0.00 H new TER 683 ALA A 42