USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 437 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 Set 1.1: A 29 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Set 1.2: A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -136:sc= -2.12! (180deg=-4.61!) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.0018) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 41 MET CE :methyl -166:sc= -0.0432 (180deg=-0.384) USER MOD Single : A 42 HIS :FLIP no HE2:sc= 0.384 F(o=-1.3,f=0.38) USER MOD Single : A 43 ASN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 47 ASN : amide:sc= 0.998 K(o=1,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= -0.203 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 8:sc= 0.549! USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0.00131 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 THR OG1 : rot -76:sc= 1.24 USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N ASP A 20 -1.044 0.691 -2.561 1.00 33.31 N ATOM 26 CA ASP A 20 -1.998 1.170 -3.557 1.00 35.15 C ATOM 27 C ASP A 20 -1.966 2.689 -3.626 1.00 54.31 C ATOM 28 O ASP A 20 -2.958 3.335 -3.965 1.00 32.43 O ATOM 29 CB ASP A 20 -3.418 0.684 -3.228 1.00 53.30 C ATOM 30 CG ASP A 20 -3.816 0.942 -1.786 1.00 32.14 C ATOM 31 OD1 ASP A 20 -4.310 2.047 -1.475 1.00 43.04 O ATOM 32 OD2 ASP A 20 -3.634 0.029 -0.950 1.00 65.14 O ATOM 0 HA ASP A 20 -1.713 0.766 -4.528 1.00 35.15 H new ATOM 0 HB2 ASP A 20 -4.128 1.181 -3.889 1.00 53.30 H new ATOM 0 HB3 ASP A 20 -3.486 -0.385 -3.432 1.00 53.30 H new ATOM 37 N LYS A 21 -0.804 3.254 -3.327 1.00 22.03 N ATOM 38 CA LYS A 21 -0.641 4.699 -3.316 1.00 14.11 C ATOM 39 C LYS A 21 -0.614 5.249 -4.734 1.00 40.13 C ATOM 40 O LYS A 21 0.279 4.927 -5.518 1.00 23.41 O ATOM 41 CB LYS A 21 0.644 5.089 -2.580 1.00 1.04 C ATOM 42 CG LYS A 21 0.653 4.749 -1.092 1.00 23.42 C ATOM 43 CD LYS A 21 -0.345 5.584 -0.297 1.00 41.21 C ATOM 44 CE LYS A 21 -1.766 5.061 -0.439 1.00 52.13 C ATOM 45 NZ LYS A 21 -2.752 5.914 0.269 1.00 3.22 N ATOM 0 H LYS A 21 0.039 2.732 -3.089 1.00 22.03 H new ATOM 0 HA LYS A 21 -1.493 5.131 -2.791 1.00 14.11 H new ATOM 0 HB2 LYS A 21 1.487 4.590 -3.058 1.00 1.04 H new ATOM 0 HB3 LYS A 21 0.802 6.161 -2.695 1.00 1.04 H new ATOM 0 HG2 LYS A 21 0.422 3.692 -0.963 1.00 23.42 H new ATOM 0 HG3 LYS A 21 1.655 4.908 -0.692 1.00 23.42 H new ATOM 0 HD2 LYS A 21 -0.062 5.583 0.756 1.00 41.21 H new ATOM 0 HD3 LYS A 21 -0.304 6.619 -0.637 1.00 41.21 H new ATOM 0 HE2 LYS A 21 -2.027 5.008 -1.496 1.00 52.13 H new ATOM 0 HE3 LYS A 21 -1.818 4.046 -0.046 1.00 52.13 H new ATOM 0 HZ1 LYS A 21 -3.706 5.519 0.144 1.00 3.22 H new ATOM 0 HZ2 LYS A 21 -2.520 5.945 1.282 1.00 3.22 H new ATOM 0 HZ3 LYS A 21 -2.722 6.877 -0.123 1.00 3.22 H new ATOM 59 N ASP A 22 -1.601 6.071 -5.055 1.00 75.10 N ATOM 60 CA ASP A 22 -1.693 6.682 -6.372 1.00 21.52 C ATOM 61 C ASP A 22 -0.540 7.653 -6.595 1.00 1.21 C ATOM 62 O ASP A 22 -0.248 8.503 -5.752 1.00 25.54 O ATOM 63 CB ASP A 22 -3.044 7.390 -6.554 1.00 11.23 C ATOM 64 CG ASP A 22 -3.375 8.342 -5.422 1.00 72.53 C ATOM 65 OD1 ASP A 22 -3.873 7.871 -4.371 1.00 3.32 O ATOM 66 OD2 ASP A 22 -3.163 9.561 -5.578 1.00 13.44 O ATOM 0 H ASP A 22 -2.354 6.331 -4.418 1.00 75.10 H new ATOM 0 HA ASP A 22 -1.623 5.891 -7.119 1.00 21.52 H new ATOM 0 HB2 ASP A 22 -3.034 7.942 -7.494 1.00 11.23 H new ATOM 0 HB3 ASP A 22 -3.832 6.641 -6.633 1.00 11.23 H new ATOM 71 N LEU A 23 0.127 7.494 -7.726 1.00 51.44 N ATOM 72 CA LEU A 23 1.280 8.313 -8.061 1.00 55.44 C ATOM 73 C LEU A 23 0.942 9.228 -9.235 1.00 72.33 C ATOM 74 O LEU A 23 1.235 10.425 -9.224 1.00 24.14 O ATOM 75 CB LEU A 23 2.465 7.408 -8.418 1.00 43.25 C ATOM 76 CG LEU A 23 3.830 8.093 -8.458 1.00 0.11 C ATOM 77 CD1 LEU A 23 4.217 8.597 -7.077 1.00 4.20 C ATOM 78 CD2 LEU A 23 4.883 7.135 -8.995 1.00 13.23 C ATOM 0 H LEU A 23 -0.113 6.799 -8.433 1.00 51.44 H new ATOM 0 HA LEU A 23 1.549 8.929 -7.203 1.00 55.44 H new ATOM 0 HB2 LEU A 23 2.508 6.594 -7.695 1.00 43.25 H new ATOM 0 HB3 LEU A 23 2.275 6.959 -9.393 1.00 43.25 H new ATOM 0 HG LEU A 23 3.769 8.951 -9.127 1.00 0.11 H new ATOM 0 HD11 LEU A 23 5.192 9.082 -7.127 1.00 4.20 H new ATOM 0 HD12 LEU A 23 3.473 9.314 -6.729 1.00 4.20 H new ATOM 0 HD13 LEU A 23 4.264 7.758 -6.383 1.00 4.20 H new ATOM 0 HD21 LEU A 23 5.851 7.635 -9.019 1.00 13.23 H new ATOM 0 HD22 LEU A 23 4.942 6.260 -8.348 1.00 13.23 H new ATOM 0 HD23 LEU A 23 4.611 6.823 -10.003 1.00 13.23 H new ATOM 90 N LEU A 24 0.303 8.643 -10.239 1.00 40.34 N ATOM 91 CA LEU A 24 -0.083 9.356 -11.448 1.00 21.53 C ATOM 92 C LEU A 24 -1.495 8.952 -11.843 1.00 33.51 C ATOM 93 O LEU A 24 -1.850 7.776 -11.775 1.00 11.43 O ATOM 94 CB LEU A 24 0.888 9.027 -12.586 1.00 72.42 C ATOM 95 CG LEU A 24 2.341 9.448 -12.351 1.00 33.35 C ATOM 96 CD1 LEU A 24 3.255 8.789 -13.368 1.00 43.01 C ATOM 97 CD2 LEU A 24 2.481 10.962 -12.422 1.00 41.32 C ATOM 0 H LEU A 24 0.037 7.658 -10.237 1.00 40.34 H new ATOM 0 HA LEU A 24 -0.051 10.429 -11.258 1.00 21.53 H new ATOM 0 HB2 LEU A 24 0.863 7.952 -12.763 1.00 72.42 H new ATOM 0 HB3 LEU A 24 0.531 9.508 -13.496 1.00 72.42 H new ATOM 0 HG LEU A 24 2.633 9.121 -11.353 1.00 33.35 H new ATOM 0 HD11 LEU A 24 4.284 9.099 -13.187 1.00 43.01 H new ATOM 0 HD12 LEU A 24 3.181 7.705 -13.276 1.00 43.01 H new ATOM 0 HD13 LEU A 24 2.957 9.089 -14.373 1.00 43.01 H new ATOM 0 HD21 LEU A 24 3.521 11.240 -12.252 1.00 41.32 H new ATOM 0 HD22 LEU A 24 2.168 11.311 -13.406 1.00 41.32 H new ATOM 0 HD23 LEU A 24 1.854 11.422 -11.658 1.00 41.32 H new ATOM 109 N LYS A 25 -2.296 9.915 -12.259 1.00 54.42 N ATOM 110 CA LYS A 25 -3.697 9.650 -12.541 1.00 60.51 C ATOM 111 C LYS A 25 -4.023 9.823 -14.019 1.00 75.01 C ATOM 112 O LYS A 25 -3.810 10.890 -14.598 1.00 63.31 O ATOM 113 CB LYS A 25 -4.586 10.561 -11.695 1.00 73.34 C ATOM 114 CG LYS A 25 -4.459 10.315 -10.199 1.00 21.53 C ATOM 115 CD LYS A 25 -5.357 11.238 -9.386 1.00 61.23 C ATOM 116 CE LYS A 25 -6.831 10.864 -9.494 1.00 43.23 C ATOM 117 NZ LYS A 25 -7.411 11.164 -10.835 1.00 74.44 N ATOM 0 H LYS A 25 -2.005 10.881 -12.409 1.00 54.42 H new ATOM 0 HA LYS A 25 -3.893 8.610 -12.281 1.00 60.51 H new ATOM 0 HB2 LYS A 25 -4.334 11.600 -11.907 1.00 73.34 H new ATOM 0 HB3 LYS A 25 -5.625 10.418 -11.992 1.00 73.34 H new ATOM 0 HG2 LYS A 25 -4.713 9.278 -9.980 1.00 21.53 H new ATOM 0 HG3 LYS A 25 -3.422 10.460 -9.895 1.00 21.53 H new ATOM 0 HD2 LYS A 25 -5.053 11.206 -8.340 1.00 61.23 H new ATOM 0 HD3 LYS A 25 -5.220 12.265 -9.726 1.00 61.23 H new ATOM 0 HE2 LYS A 25 -6.947 9.801 -9.284 1.00 43.23 H new ATOM 0 HE3 LYS A 25 -7.394 11.403 -8.732 1.00 43.23 H new ATOM 0 HZ1 LYS A 25 -8.344 11.608 -10.718 1.00 74.44 H new ATOM 0 HZ2 LYS A 25 -6.781 11.812 -11.349 1.00 74.44 H new ATOM 0 HZ3 LYS A 25 -7.513 10.281 -11.374 1.00 74.44 H new ATOM 131 N GLY A 26 -4.552 8.765 -14.617 1.00 42.33 N ATOM 132 CA GLY A 26 -4.947 8.812 -16.008 1.00 50.52 C ATOM 133 C GLY A 26 -3.783 8.589 -16.945 1.00 21.35 C ATOM 134 O GLY A 26 -3.666 9.253 -17.977 1.00 34.51 O ATOM 0 H GLY A 26 -4.715 7.869 -14.158 1.00 42.33 H new ATOM 0 HA2 GLY A 26 -5.709 8.054 -16.192 1.00 50.52 H new ATOM 0 HA3 GLY A 26 -5.402 9.779 -16.221 1.00 50.52 H new ATOM 138 N LEU A 27 -2.917 7.658 -16.589 1.00 61.34 N ATOM 139 CA LEU A 27 -1.755 7.358 -17.401 1.00 61.42 C ATOM 140 C LEU A 27 -1.833 5.928 -17.910 1.00 41.25 C ATOM 141 O LEU A 27 -2.087 5.007 -17.139 1.00 52.22 O ATOM 142 CB LEU A 27 -0.477 7.554 -16.583 1.00 53.14 C ATOM 143 CG LEU A 27 0.816 7.592 -17.397 1.00 3.20 C ATOM 144 CD1 LEU A 27 0.853 8.826 -18.284 1.00 72.21 C ATOM 145 CD2 LEU A 27 2.024 7.563 -16.477 1.00 73.34 C ATOM 0 H LEU A 27 -2.998 7.096 -15.741 1.00 61.34 H new ATOM 0 HA LEU A 27 -1.735 8.037 -18.253 1.00 61.42 H new ATOM 0 HB2 LEU A 27 -0.562 8.485 -16.023 1.00 53.14 H new ATOM 0 HB3 LEU A 27 -0.405 6.748 -15.853 1.00 53.14 H new ATOM 0 HG LEU A 27 0.846 6.709 -18.035 1.00 3.20 H new ATOM 0 HD11 LEU A 27 1.781 8.835 -18.856 1.00 72.21 H new ATOM 0 HD12 LEU A 27 0.005 8.807 -18.969 1.00 72.21 H new ATOM 0 HD13 LEU A 27 0.799 9.721 -17.664 1.00 72.21 H new ATOM 0 HD21 LEU A 27 2.936 7.591 -17.073 1.00 73.34 H new ATOM 0 HD22 LEU A 27 1.997 8.428 -15.814 1.00 73.34 H new ATOM 0 HD23 LEU A 27 2.007 6.650 -15.882 1.00 73.34 H new ATOM 157 N ASP A 28 -1.652 5.756 -19.210 1.00 32.53 N ATOM 158 CA ASP A 28 -1.628 4.428 -19.812 1.00 15.41 C ATOM 159 C ASP A 28 -0.285 3.766 -19.562 1.00 24.42 C ATOM 160 O ASP A 28 0.700 4.447 -19.283 1.00 64.51 O ATOM 161 CB ASP A 28 -1.861 4.509 -21.323 1.00 20.22 C ATOM 162 CG ASP A 28 -3.239 5.013 -21.687 1.00 3.11 C ATOM 163 OD1 ASP A 28 -3.488 6.225 -21.545 1.00 23.35 O ATOM 164 OD2 ASP A 28 -4.065 4.202 -22.146 1.00 52.15 O ATOM 0 H ASP A 28 -1.519 6.521 -19.872 1.00 32.53 H new ATOM 0 HA ASP A 28 -2.425 3.841 -19.356 1.00 15.41 H new ATOM 0 HB2 ASP A 28 -1.112 5.167 -21.765 1.00 20.22 H new ATOM 0 HB3 ASP A 28 -1.715 3.521 -21.760 1.00 20.22 H new ATOM 169 N GLN A 29 -0.236 2.444 -19.688 1.00 33.43 N ATOM 170 CA GLN A 29 1.023 1.715 -19.562 1.00 62.33 C ATOM 171 C GLN A 29 1.994 2.168 -20.648 1.00 14.33 C ATOM 172 O GLN A 29 3.204 2.231 -20.435 1.00 31.43 O ATOM 173 CB GLN A 29 0.783 0.206 -19.668 1.00 43.54 C ATOM 174 CG GLN A 29 2.063 -0.616 -19.637 1.00 30.53 C ATOM 175 CD GLN A 29 1.819 -2.097 -19.844 1.00 74.03 C ATOM 176 OE1 GLN A 29 0.859 -2.499 -20.502 1.00 33.21 O ATOM 177 NE2 GLN A 29 2.697 -2.919 -19.296 1.00 70.04 N ATOM 0 H GLN A 29 -1.049 1.857 -19.876 1.00 33.43 H new ATOM 0 HA GLN A 29 1.454 1.928 -18.584 1.00 62.33 H new ATOM 0 HB2 GLN A 29 0.138 -0.110 -18.848 1.00 43.54 H new ATOM 0 HB3 GLN A 29 0.248 -0.005 -20.594 1.00 43.54 H new ATOM 0 HG2 GLN A 29 2.740 -0.253 -20.410 1.00 30.53 H new ATOM 0 HG3 GLN A 29 2.562 -0.466 -18.680 1.00 30.53 H new ATOM 0 HE21 GLN A 29 3.479 -2.545 -18.758 1.00 70.04 H new ATOM 0 HE22 GLN A 29 2.593 -3.927 -19.411 1.00 70.04 H new ATOM 186 N GLU A 30 1.438 2.501 -21.805 1.00 50.21 N ATOM 187 CA GLU A 30 2.220 2.979 -22.936 1.00 33.05 C ATOM 188 C GLU A 30 2.921 4.290 -22.589 1.00 3.44 C ATOM 189 O GLU A 30 4.100 4.478 -22.887 1.00 32.24 O ATOM 190 CB GLU A 30 1.302 3.197 -24.139 1.00 2.13 C ATOM 191 CG GLU A 30 0.347 2.043 -24.397 1.00 50.25 C ATOM 192 CD GLU A 30 -0.606 2.322 -25.538 1.00 14.43 C ATOM 193 OE1 GLU A 30 -1.475 3.208 -25.392 1.00 21.41 O ATOM 194 OE2 GLU A 30 -0.489 1.661 -26.589 1.00 31.00 O ATOM 0 H GLU A 30 0.435 2.448 -21.985 1.00 50.21 H new ATOM 0 HA GLU A 30 2.975 2.230 -23.178 1.00 33.05 H new ATOM 0 HB2 GLU A 30 0.724 4.108 -23.983 1.00 2.13 H new ATOM 0 HB3 GLU A 30 1.914 3.356 -25.027 1.00 2.13 H new ATOM 0 HG2 GLU A 30 0.921 1.144 -24.619 1.00 50.25 H new ATOM 0 HG3 GLU A 30 -0.225 1.840 -23.492 1.00 50.25 H new ATOM 201 N GLN A 31 2.184 5.185 -21.941 1.00 42.14 N ATOM 202 CA GLN A 31 2.696 6.508 -21.603 1.00 33.45 C ATOM 203 C GLN A 31 3.520 6.460 -20.319 1.00 51.21 C ATOM 204 O GLN A 31 4.367 7.320 -20.075 1.00 42.43 O ATOM 205 CB GLN A 31 1.533 7.491 -21.451 1.00 33.25 C ATOM 206 CG GLN A 31 0.618 7.527 -22.662 1.00 31.13 C ATOM 207 CD GLN A 31 -0.532 8.501 -22.507 1.00 5.11 C ATOM 208 OE1 GLN A 31 -0.417 9.524 -21.829 1.00 30.11 O ATOM 209 NE2 GLN A 31 -1.651 8.190 -23.138 1.00 22.24 N ATOM 0 H GLN A 31 1.225 5.017 -21.638 1.00 42.14 H new ATOM 0 HA GLN A 31 3.346 6.845 -22.410 1.00 33.45 H new ATOM 0 HB2 GLN A 31 0.950 7.220 -20.571 1.00 33.25 H new ATOM 0 HB3 GLN A 31 1.931 8.490 -21.275 1.00 33.25 H new ATOM 0 HG2 GLN A 31 1.200 7.798 -23.542 1.00 31.13 H new ATOM 0 HG3 GLN A 31 0.219 6.528 -22.839 1.00 31.13 H new ATOM 0 HE21 GLN A 31 -1.705 7.333 -23.689 1.00 22.24 H new ATOM 0 HE22 GLN A 31 -2.461 8.807 -23.074 1.00 22.24 H new ATOM 218 N ALA A 32 3.271 5.435 -19.509 1.00 33.51 N ATOM 219 CA ALA A 32 4.003 5.230 -18.264 1.00 54.02 C ATOM 220 C ALA A 32 5.486 4.999 -18.530 1.00 54.11 C ATOM 221 O ALA A 32 6.314 5.138 -17.630 1.00 4.04 O ATOM 222 CB ALA A 32 3.415 4.063 -17.488 1.00 0.20 C ATOM 0 H ALA A 32 2.561 4.727 -19.696 1.00 33.51 H new ATOM 0 HA ALA A 32 3.905 6.134 -17.663 1.00 54.02 H new ATOM 0 HB1 ALA A 32 3.973 3.924 -16.562 1.00 0.20 H new ATOM 0 HB2 ALA A 32 2.371 4.270 -17.255 1.00 0.20 H new ATOM 0 HB3 ALA A 32 3.479 3.157 -18.090 1.00 0.20 H new ATOM 228 N ASN A 33 5.794 4.642 -19.775 1.00 4.12 N ATOM 229 CA ASN A 33 7.159 4.361 -20.219 1.00 71.45 C ATOM 230 C ASN A 33 8.142 5.435 -19.758 1.00 5.11 C ATOM 231 O ASN A 33 9.237 5.125 -19.289 1.00 20.24 O ATOM 232 CB ASN A 33 7.189 4.259 -21.747 1.00 41.14 C ATOM 233 CG ASN A 33 8.543 3.840 -22.280 1.00 33.24 C ATOM 234 OD1 ASN A 33 9.396 4.675 -22.581 1.00 10.42 O ATOM 235 ND2 ASN A 33 8.744 2.538 -22.413 1.00 65.14 N ATOM 0 H ASN A 33 5.096 4.538 -20.512 1.00 4.12 H new ATOM 0 HA ASN A 33 7.467 3.416 -19.772 1.00 71.45 H new ATOM 0 HB2 ASN A 33 6.437 3.541 -22.074 1.00 41.14 H new ATOM 0 HB3 ASN A 33 6.917 5.223 -22.176 1.00 41.14 H new ATOM 0 HD21 ASN A 33 9.633 2.194 -22.777 1.00 65.14 H new ATOM 0 HD22 ASN A 33 8.010 1.879 -22.152 1.00 65.14 H new ATOM 242 N GLU A 34 7.736 6.693 -19.872 1.00 2.21 N ATOM 243 CA GLU A 34 8.603 7.810 -19.513 1.00 60.31 C ATOM 244 C GLU A 34 8.910 7.804 -18.018 1.00 23.50 C ATOM 245 O GLU A 34 10.054 7.987 -17.602 1.00 61.31 O ATOM 246 CB GLU A 34 7.946 9.139 -19.891 1.00 21.41 C ATOM 247 CG GLU A 34 7.484 9.207 -21.336 1.00 5.02 C ATOM 248 CD GLU A 34 6.979 10.582 -21.716 1.00 1.35 C ATOM 249 OE1 GLU A 34 5.892 10.974 -21.247 1.00 51.02 O ATOM 250 OE2 GLU A 34 7.672 11.285 -22.484 1.00 4.32 O ATOM 0 H GLU A 34 6.813 6.966 -20.210 1.00 2.21 H new ATOM 0 HA GLU A 34 9.536 7.698 -20.065 1.00 60.31 H new ATOM 0 HB2 GLU A 34 7.090 9.309 -19.238 1.00 21.41 H new ATOM 0 HB3 GLU A 34 8.653 9.948 -19.707 1.00 21.41 H new ATOM 0 HG2 GLU A 34 8.310 8.932 -21.992 1.00 5.02 H new ATOM 0 HG3 GLU A 34 6.692 8.475 -21.496 1.00 5.02 H new ATOM 257 N VAL A 35 7.882 7.568 -17.221 1.00 23.34 N ATOM 258 CA VAL A 35 7.997 7.655 -15.775 1.00 51.14 C ATOM 259 C VAL A 35 8.651 6.409 -15.187 1.00 60.13 C ATOM 260 O VAL A 35 9.509 6.511 -14.311 1.00 42.13 O ATOM 261 CB VAL A 35 6.618 7.868 -15.122 1.00 73.43 C ATOM 262 CG1 VAL A 35 6.754 8.046 -13.619 1.00 13.20 C ATOM 263 CG2 VAL A 35 5.915 9.064 -15.743 1.00 44.51 C ATOM 0 H VAL A 35 6.952 7.313 -17.554 1.00 23.34 H new ATOM 0 HA VAL A 35 8.632 8.514 -15.559 1.00 51.14 H new ATOM 0 HB VAL A 35 6.013 6.980 -15.304 1.00 73.43 H new ATOM 0 HG11 VAL A 35 5.768 8.195 -13.180 1.00 13.20 H new ATOM 0 HG12 VAL A 35 7.213 7.157 -13.187 1.00 13.20 H new ATOM 0 HG13 VAL A 35 7.379 8.914 -13.411 1.00 13.20 H new ATOM 0 HG21 VAL A 35 4.942 9.200 -15.270 1.00 44.51 H new ATOM 0 HG22 VAL A 35 6.519 9.959 -15.594 1.00 44.51 H new ATOM 0 HG23 VAL A 35 5.778 8.892 -16.811 1.00 44.51 H new ATOM 273 N ILE A 36 8.260 5.235 -15.679 1.00 52.42 N ATOM 274 CA ILE A 36 8.786 3.979 -15.152 1.00 33.32 C ATOM 275 C ILE A 36 10.295 3.893 -15.370 1.00 21.31 C ATOM 276 O ILE A 36 11.016 3.320 -14.553 1.00 50.30 O ATOM 277 CB ILE A 36 8.082 2.744 -15.773 1.00 72.01 C ATOM 278 CG1 ILE A 36 8.542 1.461 -15.070 1.00 41.40 C ATOM 279 CG2 ILE A 36 8.343 2.656 -17.272 1.00 65.42 C ATOM 280 CD1 ILE A 36 7.834 0.213 -15.551 1.00 52.34 C ATOM 0 H ILE A 36 7.585 5.128 -16.437 1.00 52.42 H new ATOM 0 HA ILE A 36 8.580 3.970 -14.082 1.00 33.32 H new ATOM 0 HB ILE A 36 7.008 2.858 -15.628 1.00 72.01 H new ATOM 0 HG12 ILE A 36 9.615 1.340 -15.221 1.00 41.40 H new ATOM 0 HG13 ILE A 36 8.381 1.568 -13.997 1.00 41.40 H new ATOM 0 HG21 ILE A 36 7.837 1.781 -17.679 1.00 65.42 H new ATOM 0 HG22 ILE A 36 7.964 3.554 -17.761 1.00 65.42 H new ATOM 0 HG23 ILE A 36 9.415 2.571 -17.450 1.00 65.42 H new ATOM 0 HD11 ILE A 36 8.213 -0.653 -15.008 1.00 52.34 H new ATOM 0 HD12 ILE A 36 6.763 0.312 -15.375 1.00 52.34 H new ATOM 0 HD13 ILE A 36 8.016 0.080 -16.617 1.00 52.34 H new ATOM 292 N ALA A 37 10.769 4.496 -16.458 1.00 1.03 N ATOM 293 CA ALA A 37 12.193 4.537 -16.754 1.00 60.52 C ATOM 294 C ALA A 37 12.945 5.283 -15.656 1.00 33.42 C ATOM 295 O ALA A 37 14.031 4.875 -15.246 1.00 32.54 O ATOM 296 CB ALA A 37 12.437 5.188 -18.108 1.00 54.44 C ATOM 0 H ALA A 37 10.183 4.964 -17.149 1.00 1.03 H new ATOM 0 HA ALA A 37 12.568 3.514 -16.793 1.00 60.52 H new ATOM 0 HB1 ALA A 37 13.507 5.210 -18.313 1.00 54.44 H new ATOM 0 HB2 ALA A 37 11.930 4.614 -18.884 1.00 54.44 H new ATOM 0 HB3 ALA A 37 12.048 6.206 -18.097 1.00 54.44 H new ATOM 302 N VAL A 38 12.342 6.364 -15.167 1.00 11.22 N ATOM 303 CA VAL A 38 12.931 7.157 -14.093 1.00 61.34 C ATOM 304 C VAL A 38 13.105 6.309 -12.837 1.00 35.21 C ATOM 305 O VAL A 38 14.208 6.197 -12.300 1.00 12.24 O ATOM 306 CB VAL A 38 12.061 8.389 -13.758 1.00 64.34 C ATOM 307 CG1 VAL A 38 12.661 9.187 -12.607 1.00 71.23 C ATOM 308 CG2 VAL A 38 11.882 9.272 -14.987 1.00 60.40 C ATOM 0 H VAL A 38 11.442 6.711 -15.500 1.00 11.22 H new ATOM 0 HA VAL A 38 13.905 7.502 -14.440 1.00 61.34 H new ATOM 0 HB VAL A 38 11.080 8.032 -13.445 1.00 64.34 H new ATOM 0 HG11 VAL A 38 12.028 10.048 -12.393 1.00 71.23 H new ATOM 0 HG12 VAL A 38 12.726 8.555 -11.721 1.00 71.23 H new ATOM 0 HG13 VAL A 38 13.658 9.529 -12.883 1.00 71.23 H new ATOM 0 HG21 VAL A 38 11.266 10.134 -14.729 1.00 60.40 H new ATOM 0 HG22 VAL A 38 12.857 9.614 -15.335 1.00 60.40 H new ATOM 0 HG23 VAL A 38 11.394 8.701 -15.777 1.00 60.40 H new ATOM 318 N LEU A 39 12.014 5.701 -12.384 1.00 2.11 N ATOM 319 CA LEU A 39 12.043 4.866 -11.188 1.00 32.13 C ATOM 320 C LEU A 39 12.998 3.687 -11.372 1.00 62.44 C ATOM 321 O LEU A 39 13.790 3.372 -10.480 1.00 3.34 O ATOM 322 CB LEU A 39 10.637 4.352 -10.836 1.00 52.43 C ATOM 323 CG LEU A 39 9.685 5.368 -10.185 1.00 41.14 C ATOM 324 CD1 LEU A 39 10.334 6.018 -8.976 1.00 50.41 C ATOM 325 CD2 LEU A 39 9.236 6.422 -11.183 1.00 64.41 C ATOM 0 H LEU A 39 11.098 5.771 -12.827 1.00 2.11 H new ATOM 0 HA LEU A 39 12.401 5.484 -10.364 1.00 32.13 H new ATOM 0 HB2 LEU A 39 10.170 3.981 -11.748 1.00 52.43 H new ATOM 0 HB3 LEU A 39 10.742 3.501 -10.163 1.00 52.43 H new ATOM 0 HG LEU A 39 8.801 4.826 -9.851 1.00 41.14 H new ATOM 0 HD11 LEU A 39 9.642 6.733 -8.532 1.00 50.41 H new ATOM 0 HD12 LEU A 39 10.585 5.252 -8.242 1.00 50.41 H new ATOM 0 HD13 LEU A 39 11.242 6.536 -9.285 1.00 50.41 H new ATOM 0 HD21 LEU A 39 8.564 7.125 -10.692 1.00 64.41 H new ATOM 0 HD22 LEU A 39 10.106 6.957 -11.563 1.00 64.41 H new ATOM 0 HD23 LEU A 39 8.715 5.941 -12.011 1.00 64.41 H new ATOM 337 N GLN A 40 12.938 3.058 -12.541 1.00 74.14 N ATOM 338 CA GLN A 40 13.771 1.898 -12.837 1.00 24.22 C ATOM 339 C GLN A 40 15.254 2.249 -12.739 1.00 70.23 C ATOM 340 O GLN A 40 16.026 1.542 -12.093 1.00 14.14 O ATOM 341 CB GLN A 40 13.452 1.363 -14.234 1.00 2.14 C ATOM 342 CG GLN A 40 14.095 0.020 -14.540 1.00 15.55 C ATOM 343 CD GLN A 40 13.875 -0.414 -15.975 1.00 73.43 C ATOM 344 OE1 GLN A 40 13.775 0.418 -16.880 1.00 20.23 O ATOM 345 NE2 GLN A 40 13.787 -1.716 -16.196 1.00 32.04 N ATOM 0 H GLN A 40 12.318 3.334 -13.302 1.00 74.14 H new ATOM 0 HA GLN A 40 13.552 1.126 -12.099 1.00 24.22 H new ATOM 0 HB2 GLN A 40 12.371 1.270 -14.339 1.00 2.14 H new ATOM 0 HB3 GLN A 40 13.782 2.091 -14.975 1.00 2.14 H new ATOM 0 HG2 GLN A 40 15.165 0.079 -14.342 1.00 15.55 H new ATOM 0 HG3 GLN A 40 13.688 -0.736 -13.868 1.00 15.55 H new ATOM 0 HE21 GLN A 40 13.875 -2.372 -15.420 1.00 32.04 H new ATOM 0 HE22 GLN A 40 13.631 -2.063 -17.142 1.00 32.04 H new ATOM 354 N MET A 41 15.640 3.361 -13.355 1.00 44.30 N ATOM 355 CA MET A 41 17.040 3.773 -13.380 1.00 52.02 C ATOM 356 C MET A 41 17.537 4.154 -11.991 1.00 34.34 C ATOM 357 O MET A 41 18.732 4.068 -11.711 1.00 35.24 O ATOM 358 CB MET A 41 17.251 4.943 -14.343 1.00 64.02 C ATOM 359 CG MET A 41 17.033 4.583 -15.804 1.00 12.53 C ATOM 360 SD MET A 41 18.082 3.222 -16.359 1.00 60.24 S ATOM 361 CE MET A 41 19.713 3.923 -16.116 1.00 74.01 C ATOM 0 H MET A 41 15.005 3.993 -13.843 1.00 44.30 H new ATOM 0 HA MET A 41 17.618 2.918 -13.730 1.00 52.02 H new ATOM 0 HB2 MET A 41 16.571 5.751 -14.072 1.00 64.02 H new ATOM 0 HB3 MET A 41 18.265 5.324 -14.220 1.00 64.02 H new ATOM 0 HG2 MET A 41 15.988 4.313 -15.954 1.00 12.53 H new ATOM 0 HG3 MET A 41 17.228 5.460 -16.422 1.00 12.53 H new ATOM 0 HE1 MET A 41 20.452 3.314 -16.637 1.00 74.01 H new ATOM 0 HE2 MET A 41 19.735 4.938 -16.512 1.00 74.01 H new ATOM 0 HE3 MET A 41 19.945 3.944 -15.051 1.00 74.01 H new ATOM 371 N HIS A 42 16.620 4.569 -11.119 1.00 2.40 N ATOM 372 CA HIS A 42 16.980 4.921 -9.746 1.00 3.55 C ATOM 373 C HIS A 42 17.059 3.677 -8.865 1.00 34.00 C ATOM 374 O HIS A 42 17.187 3.780 -7.644 1.00 54.55 O ATOM 375 CB HIS A 42 15.987 5.926 -9.151 1.00 40.21 C ATOM 376 CG HIS A 42 16.249 7.343 -9.563 1.00 52.24 C ATOM 377 ND1 HIS A 42 15.747 8.080 -10.582 1.00 54.11 N flip ATOM 378 CD2 HIS A 42 17.125 8.168 -8.895 1.00 1.21 C flip ATOM 379 CE1 HIS A 42 16.321 9.323 -10.510 1.00 24.52 C flip ATOM 380 NE2 HIS A 42 17.149 9.349 -9.483 1.00 24.44 N flip ATOM 0 H HIS A 42 15.628 4.669 -11.336 1.00 2.40 H new ATOM 0 HA HIS A 42 17.964 5.389 -9.777 1.00 3.55 H new ATOM 0 HB2 HIS A 42 14.977 5.649 -9.454 1.00 40.21 H new ATOM 0 HB3 HIS A 42 16.023 5.860 -8.064 1.00 40.21 H new ATOM 0 HD1 HIS A 42 15.067 7.768 -11.275 1.00 54.11 H new ATOM 0 HD2 HIS A 42 17.703 7.892 -8.025 1.00 1.21 H new ATOM 0 HE1 HIS A 42 16.127 10.145 -11.183 1.00 24.52 H new ATOM 389 N ASN A 43 16.960 2.506 -9.500 1.00 15.23 N ATOM 390 CA ASN A 43 17.150 1.218 -8.830 1.00 64.31 C ATOM 391 C ASN A 43 16.097 0.974 -7.753 1.00 33.31 C ATOM 392 O ASN A 43 16.296 0.168 -6.842 1.00 32.23 O ATOM 393 CB ASN A 43 18.556 1.118 -8.223 1.00 54.13 C ATOM 394 CG ASN A 43 19.657 1.144 -9.270 1.00 65.04 C ATOM 395 OD1 ASN A 43 19.368 0.644 -10.462 1.00 42.01 O flip ATOM 396 ND2 ASN A 43 20.768 1.601 -9.006 1.00 44.25 N flip ATOM 0 H ASN A 43 16.746 2.425 -10.494 1.00 15.23 H new ATOM 0 HA ASN A 43 17.036 0.445 -9.590 1.00 64.31 H new ATOM 0 HB2 ASN A 43 18.705 1.943 -7.527 1.00 54.13 H new ATOM 0 HB3 ASN A 43 18.632 0.196 -7.646 1.00 54.13 H new ATOM 0 HD21 ASN A 43 20.957 1.978 -8.077 1.00 44.25 H new ATOM 0 HD22 ASN A 43 21.501 1.603 -9.716 1.00 44.25 H new ATOM 403 N ILE A 44 14.966 1.653 -7.868 1.00 1.31 N ATOM 404 CA ILE A 44 13.863 1.435 -6.951 1.00 32.32 C ATOM 405 C ILE A 44 12.826 0.536 -7.623 1.00 72.42 C ATOM 406 O ILE A 44 12.644 0.590 -8.843 1.00 1.54 O ATOM 407 CB ILE A 44 13.232 2.771 -6.480 1.00 54.42 C ATOM 408 CG1 ILE A 44 12.230 2.531 -5.345 1.00 70.41 C ATOM 409 CG2 ILE A 44 12.567 3.497 -7.638 1.00 51.04 C ATOM 410 CD1 ILE A 44 11.683 3.807 -4.739 1.00 74.43 C ATOM 0 H ILE A 44 14.790 2.357 -8.585 1.00 1.31 H new ATOM 0 HA ILE A 44 14.242 0.942 -6.056 1.00 32.32 H new ATOM 0 HB ILE A 44 14.033 3.404 -6.099 1.00 54.42 H new ATOM 0 HG12 ILE A 44 11.401 1.934 -5.724 1.00 70.41 H new ATOM 0 HG13 ILE A 44 12.713 1.945 -4.563 1.00 70.41 H new ATOM 0 HG21 ILE A 44 12.132 4.431 -7.281 1.00 51.04 H new ATOM 0 HG22 ILE A 44 13.309 3.713 -8.406 1.00 51.04 H new ATOM 0 HG23 ILE A 44 11.782 2.869 -8.058 1.00 51.04 H new ATOM 0 HD11 ILE A 44 10.981 3.560 -3.943 1.00 74.43 H new ATOM 0 HD12 ILE A 44 12.503 4.396 -4.329 1.00 74.43 H new ATOM 0 HD13 ILE A 44 11.171 4.385 -5.508 1.00 74.43 H new ATOM 422 N GLU A 45 12.186 -0.312 -6.836 1.00 43.42 N ATOM 423 CA GLU A 45 11.283 -1.322 -7.368 1.00 31.54 C ATOM 424 C GLU A 45 10.017 -0.695 -7.936 1.00 42.03 C ATOM 425 O GLU A 45 9.313 0.038 -7.244 1.00 43.21 O ATOM 426 CB GLU A 45 10.923 -2.323 -6.274 1.00 2.14 C ATOM 427 CG GLU A 45 10.085 -3.488 -6.767 1.00 12.34 C ATOM 428 CD GLU A 45 9.715 -4.438 -5.655 1.00 42.44 C ATOM 429 OE1 GLU A 45 8.713 -4.179 -4.960 1.00 2.54 O ATOM 430 OE2 GLU A 45 10.428 -5.442 -5.463 1.00 13.43 O ATOM 0 H GLU A 45 12.275 -0.322 -5.820 1.00 43.42 H new ATOM 0 HA GLU A 45 11.795 -1.837 -8.181 1.00 31.54 H new ATOM 0 HB2 GLU A 45 11.841 -2.709 -5.830 1.00 2.14 H new ATOM 0 HB3 GLU A 45 10.380 -1.805 -5.484 1.00 2.14 H new ATOM 0 HG2 GLU A 45 9.177 -3.107 -7.234 1.00 12.34 H new ATOM 0 HG3 GLU A 45 10.636 -4.029 -7.536 1.00 12.34 H new ATOM 437 N ALA A 46 9.734 -0.994 -9.196 1.00 53.51 N ATOM 438 CA ALA A 46 8.547 -0.480 -9.857 1.00 51.13 C ATOM 439 C ALA A 46 7.472 -1.558 -9.958 1.00 14.13 C ATOM 440 O ALA A 46 7.652 -2.565 -10.644 1.00 14.01 O ATOM 441 CB ALA A 46 8.902 0.048 -11.240 1.00 24.24 C ATOM 0 H ALA A 46 10.315 -1.593 -9.782 1.00 53.51 H new ATOM 0 HA ALA A 46 8.149 0.340 -9.260 1.00 51.13 H new ATOM 0 HB1 ALA A 46 8.004 0.430 -11.725 1.00 24.24 H new ATOM 0 HB2 ALA A 46 9.634 0.851 -11.146 1.00 24.24 H new ATOM 0 HB3 ALA A 46 9.323 -0.758 -11.840 1.00 24.24 H new ATOM 447 N ASN A 47 6.363 -1.351 -9.265 1.00 52.45 N ATOM 448 CA ASN A 47 5.253 -2.296 -9.301 1.00 52.44 C ATOM 449 C ASN A 47 4.037 -1.655 -9.964 1.00 53.24 C ATOM 450 O ASN A 47 3.916 -0.428 -9.990 1.00 33.25 O ATOM 451 CB ASN A 47 4.884 -2.761 -7.888 1.00 11.14 C ATOM 452 CG ASN A 47 6.010 -3.482 -7.173 1.00 21.22 C ATOM 453 OD1 ASN A 47 6.174 -4.695 -7.309 1.00 21.21 O ATOM 454 ND2 ASN A 47 6.781 -2.745 -6.389 1.00 51.53 N ATOM 0 H ASN A 47 6.206 -0.537 -8.670 1.00 52.45 H new ATOM 0 HA ASN A 47 5.566 -3.163 -9.882 1.00 52.44 H new ATOM 0 HB2 ASN A 47 4.584 -1.896 -7.296 1.00 11.14 H new ATOM 0 HB3 ASN A 47 4.019 -3.422 -7.946 1.00 11.14 H new ATOM 0 HD21 ASN A 47 7.544 -3.179 -5.870 1.00 51.53 H new ATOM 0 HD22 ASN A 47 6.612 -1.743 -6.304 1.00 51.53 H new ATOM 461 N LYS A 48 3.143 -2.480 -10.493 1.00 4.22 N ATOM 462 CA LYS A 48 1.952 -1.987 -11.179 1.00 1.20 C ATOM 463 C LYS A 48 0.786 -1.782 -10.221 1.00 10.14 C ATOM 464 O LYS A 48 0.594 -2.556 -9.285 1.00 23.52 O ATOM 465 CB LYS A 48 1.501 -2.970 -12.259 1.00 4.35 C ATOM 466 CG LYS A 48 2.454 -3.122 -13.427 1.00 42.33 C ATOM 467 CD LYS A 48 1.849 -4.038 -14.479 1.00 34.45 C ATOM 468 CE LYS A 48 2.730 -4.162 -15.710 1.00 32.02 C ATOM 469 NZ LYS A 48 2.109 -5.031 -16.745 1.00 13.31 N ATOM 0 H LYS A 48 3.219 -3.497 -10.461 1.00 4.22 H new ATOM 0 HA LYS A 48 2.229 -1.031 -11.622 1.00 1.20 H new ATOM 0 HB2 LYS A 48 1.354 -3.948 -11.800 1.00 4.35 H new ATOM 0 HB3 LYS A 48 0.532 -2.648 -12.640 1.00 4.35 H new ATOM 0 HG2 LYS A 48 2.666 -2.146 -13.863 1.00 42.33 H new ATOM 0 HG3 LYS A 48 3.404 -3.530 -13.081 1.00 42.33 H new ATOM 0 HD2 LYS A 48 1.689 -5.026 -14.048 1.00 34.45 H new ATOM 0 HD3 LYS A 48 0.871 -3.656 -14.772 1.00 34.45 H new ATOM 0 HE2 LYS A 48 2.913 -3.172 -16.128 1.00 32.02 H new ATOM 0 HE3 LYS A 48 3.699 -4.572 -15.424 1.00 32.02 H new ATOM 0 HZ1 LYS A 48 2.739 -5.092 -17.570 1.00 13.31 H new ATOM 0 HZ2 LYS A 48 1.957 -5.983 -16.354 1.00 13.31 H new ATOM 0 HZ3 LYS A 48 1.196 -4.627 -17.036 1.00 13.31 H new ATOM 483 N ILE A 49 0.017 -0.730 -10.471 1.00 53.21 N ATOM 484 CA ILE A 49 -1.280 -0.536 -9.833 1.00 23.45 C ATOM 485 C ILE A 49 -2.250 0.089 -10.831 1.00 63.20 C ATOM 486 O ILE A 49 -2.145 1.273 -11.149 1.00 52.31 O ATOM 487 CB ILE A 49 -1.219 0.353 -8.565 1.00 11.32 C ATOM 488 CG1 ILE A 49 -0.260 1.531 -8.757 1.00 31.13 C ATOM 489 CG2 ILE A 49 -0.828 -0.468 -7.346 1.00 23.55 C ATOM 490 CD1 ILE A 49 -0.273 2.515 -7.607 1.00 42.32 C ATOM 0 H ILE A 49 0.274 0.013 -11.121 1.00 53.21 H new ATOM 0 HA ILE A 49 -1.620 -1.522 -9.516 1.00 23.45 H new ATOM 0 HB ILE A 49 -2.216 0.760 -8.397 1.00 11.32 H new ATOM 0 HG12 ILE A 49 0.752 1.148 -8.885 1.00 31.13 H new ATOM 0 HG13 ILE A 49 -0.521 2.055 -9.676 1.00 31.13 H new ATOM 0 HG21 ILE A 49 -0.792 0.178 -6.469 1.00 23.55 H new ATOM 0 HG22 ILE A 49 -1.564 -1.256 -7.187 1.00 23.55 H new ATOM 0 HG23 ILE A 49 0.153 -0.915 -7.508 1.00 23.55 H new ATOM 0 HD11 ILE A 49 0.430 3.323 -7.811 1.00 42.32 H new ATOM 0 HD12 ILE A 49 -1.276 2.927 -7.492 1.00 42.32 H new ATOM 0 HD13 ILE A 49 0.018 2.005 -6.688 1.00 42.32 H new ATOM 502 N ASP A 50 -3.164 -0.719 -11.352 1.00 73.21 N ATOM 503 CA ASP A 50 -4.162 -0.232 -12.299 1.00 20.22 C ATOM 504 C ASP A 50 -5.532 -0.179 -11.645 1.00 63.22 C ATOM 505 O ASP A 50 -5.958 -1.132 -10.988 1.00 55.03 O ATOM 506 CB ASP A 50 -4.216 -1.115 -13.549 1.00 61.32 C ATOM 507 CG ASP A 50 -5.297 -0.678 -14.526 1.00 52.13 C ATOM 508 OD1 ASP A 50 -5.045 0.234 -15.339 1.00 32.11 O ATOM 509 OD2 ASP A 50 -6.409 -1.248 -14.488 1.00 21.25 O ATOM 0 H ASP A 50 -3.236 -1.713 -11.136 1.00 73.21 H new ATOM 0 HA ASP A 50 -3.871 0.774 -12.601 1.00 20.22 H new ATOM 0 HB2 ASP A 50 -3.248 -1.091 -14.049 1.00 61.32 H new ATOM 0 HB3 ASP A 50 -4.395 -2.148 -13.252 1.00 61.32 H new ATOM 514 N SER A 51 -6.199 0.948 -11.801 1.00 20.44 N ATOM 515 CA SER A 51 -7.537 1.143 -11.259 1.00 4.11 C ATOM 516 C SER A 51 -8.252 2.230 -12.057 1.00 33.21 C ATOM 517 O SER A 51 -7.603 3.111 -12.605 1.00 75.10 O ATOM 518 CB SER A 51 -7.457 1.540 -9.778 1.00 33.22 C ATOM 519 OG SER A 51 -6.734 0.577 -9.021 1.00 40.44 O ATOM 0 H SER A 51 -5.833 1.755 -12.306 1.00 20.44 H new ATOM 0 HA SER A 51 -8.096 0.211 -11.337 1.00 4.11 H new ATOM 0 HB2 SER A 51 -6.975 2.513 -9.686 1.00 33.22 H new ATOM 0 HB3 SER A 51 -8.463 1.643 -9.372 1.00 33.22 H new ATOM 0 HG SER A 51 -6.699 0.858 -8.083 1.00 40.44 H new ATOM 525 N GLY A 52 -9.575 2.170 -12.123 1.00 25.41 N ATOM 526 CA GLY A 52 -10.328 3.155 -12.887 1.00 22.11 C ATOM 527 C GLY A 52 -10.084 4.580 -12.419 1.00 72.23 C ATOM 528 O GLY A 52 -9.885 5.487 -13.229 1.00 31.14 O ATOM 0 H GLY A 52 -10.143 1.459 -11.663 1.00 25.41 H new ATOM 0 HA2 GLY A 52 -10.059 3.073 -13.940 1.00 22.11 H new ATOM 0 HA3 GLY A 52 -11.392 2.930 -12.811 1.00 22.11 H new ATOM 532 N LYS A 53 -10.080 4.769 -11.106 1.00 25.32 N ATOM 533 CA LYS A 53 -9.871 6.085 -10.508 1.00 12.12 C ATOM 534 C LYS A 53 -8.424 6.551 -10.685 1.00 54.44 C ATOM 535 O LYS A 53 -8.123 7.740 -10.576 1.00 62.12 O ATOM 536 CB LYS A 53 -10.198 6.020 -9.010 1.00 13.34 C ATOM 537 CG LYS A 53 -10.111 7.360 -8.291 1.00 51.12 C ATOM 538 CD LYS A 53 -9.898 7.182 -6.792 1.00 2.42 C ATOM 539 CE LYS A 53 -8.519 6.607 -6.493 1.00 44.21 C ATOM 540 NZ LYS A 53 -8.287 6.425 -5.035 1.00 64.43 N ATOM 0 H LYS A 53 -10.220 4.021 -10.427 1.00 25.32 H new ATOM 0 HA LYS A 53 -10.527 6.796 -11.010 1.00 12.12 H new ATOM 0 HB2 LYS A 53 -11.204 5.619 -8.887 1.00 13.34 H new ATOM 0 HB3 LYS A 53 -9.515 5.319 -8.531 1.00 13.34 H new ATOM 0 HG2 LYS A 53 -9.291 7.944 -8.708 1.00 51.12 H new ATOM 0 HG3 LYS A 53 -11.026 7.926 -8.464 1.00 51.12 H new ATOM 0 HD2 LYS A 53 -10.010 8.143 -6.290 1.00 2.42 H new ATOM 0 HD3 LYS A 53 -10.665 6.521 -6.390 1.00 2.42 H new ATOM 0 HE2 LYS A 53 -8.411 5.647 -6.998 1.00 44.21 H new ATOM 0 HE3 LYS A 53 -7.755 7.270 -6.900 1.00 44.21 H new ATOM 0 HZ1 LYS A 53 -7.337 6.032 -4.881 1.00 64.43 H new ATOM 0 HZ2 LYS A 53 -8.364 7.344 -4.554 1.00 64.43 H new ATOM 0 HZ3 LYS A 53 -8.998 5.772 -4.649 1.00 64.43 H new ATOM 554 N LEU A 54 -7.539 5.612 -10.983 1.00 23.40 N ATOM 555 CA LEU A 54 -6.108 5.861 -10.892 1.00 31.34 C ATOM 556 C LEU A 54 -5.432 5.832 -12.267 1.00 53.35 C ATOM 557 O LEU A 54 -4.747 6.779 -12.651 1.00 53.13 O ATOM 558 CB LEU A 54 -5.499 4.814 -9.945 1.00 61.10 C ATOM 559 CG LEU A 54 -4.024 4.988 -9.568 1.00 32.52 C ATOM 560 CD1 LEU A 54 -3.740 4.291 -8.244 1.00 3.34 C ATOM 561 CD2 LEU A 54 -3.122 4.416 -10.647 1.00 15.24 C ATOM 0 H LEU A 54 -7.786 4.671 -11.290 1.00 23.40 H new ATOM 0 HA LEU A 54 -5.940 6.863 -10.497 1.00 31.34 H new ATOM 0 HB2 LEU A 54 -6.085 4.808 -9.026 1.00 61.10 H new ATOM 0 HB3 LEU A 54 -5.617 3.833 -10.405 1.00 61.10 H new ATOM 0 HG LEU A 54 -3.819 6.054 -9.470 1.00 32.52 H new ATOM 0 HD11 LEU A 54 -2.689 4.419 -7.983 1.00 3.34 H new ATOM 0 HD12 LEU A 54 -4.364 4.726 -7.463 1.00 3.34 H new ATOM 0 HD13 LEU A 54 -3.963 3.228 -8.337 1.00 3.34 H new ATOM 0 HD21 LEU A 54 -2.079 4.550 -10.359 1.00 15.24 H new ATOM 0 HD22 LEU A 54 -3.330 3.353 -10.770 1.00 15.24 H new ATOM 0 HD23 LEU A 54 -3.308 4.933 -11.588 1.00 15.24 H new ATOM 573 N GLY A 55 -5.639 4.758 -13.006 1.00 41.12 N ATOM 574 CA GLY A 55 -4.890 4.539 -14.225 1.00 0.34 C ATOM 575 C GLY A 55 -3.695 3.653 -13.960 1.00 20.51 C ATOM 576 O GLY A 55 -3.819 2.638 -13.278 1.00 15.23 O ATOM 0 H GLY A 55 -6.316 4.028 -12.784 1.00 41.12 H new ATOM 0 HA2 GLY A 55 -5.532 4.078 -14.976 1.00 0.34 H new ATOM 0 HA3 GLY A 55 -4.559 5.494 -14.632 1.00 0.34 H new ATOM 580 N TYR A 56 -2.540 4.033 -14.479 1.00 42.23 N ATOM 581 CA TYR A 56 -1.304 3.337 -14.160 1.00 11.21 C ATOM 582 C TYR A 56 -0.379 4.217 -13.334 1.00 72.05 C ATOM 583 O TYR A 56 0.024 5.297 -13.767 1.00 13.32 O ATOM 584 CB TYR A 56 -0.578 2.891 -15.430 1.00 13.31 C ATOM 585 CG TYR A 56 -1.087 1.590 -16.001 1.00 62.20 C ATOM 586 CD1 TYR A 56 -0.537 0.379 -15.601 1.00 43.12 C ATOM 587 CD2 TYR A 56 -2.107 1.569 -16.941 1.00 70.34 C ATOM 588 CE1 TYR A 56 -0.990 -0.816 -16.119 1.00 23.12 C ATOM 589 CE2 TYR A 56 -2.566 0.375 -17.465 1.00 65.11 C ATOM 590 CZ TYR A 56 -2.003 -0.814 -17.051 1.00 32.42 C ATOM 591 OH TYR A 56 -2.451 -2.007 -17.574 1.00 42.14 O ATOM 0 H TYR A 56 -2.432 4.818 -15.122 1.00 42.23 H new ATOM 0 HA TYR A 56 -1.572 2.456 -13.577 1.00 11.21 H new ATOM 0 HB2 TYR A 56 -0.676 3.671 -16.185 1.00 13.31 H new ATOM 0 HB3 TYR A 56 0.485 2.790 -15.212 1.00 13.31 H new ATOM 0 HD1 TYR A 56 0.259 0.373 -14.872 1.00 43.12 H new ATOM 0 HD2 TYR A 56 -2.549 2.499 -17.268 1.00 70.34 H new ATOM 0 HE1 TYR A 56 -0.552 -1.749 -15.795 1.00 23.12 H new ATOM 0 HE2 TYR A 56 -3.362 0.373 -18.195 1.00 65.11 H new ATOM 0 HH TYR A 56 -3.169 -1.833 -18.217 1.00 42.14 H new ATOM 601 N SER A 57 -0.063 3.757 -12.138 1.00 23.25 N ATOM 602 CA SER A 57 0.938 4.407 -11.310 1.00 1.01 C ATOM 603 C SER A 57 2.068 3.445 -10.996 1.00 74.05 C ATOM 604 O SER A 57 1.907 2.226 -11.088 1.00 51.35 O ATOM 605 CB SER A 57 0.331 4.919 -10.005 1.00 72.22 C ATOM 606 OG SER A 57 -0.517 6.029 -10.222 1.00 54.10 O ATOM 0 H SER A 57 -0.487 2.931 -11.716 1.00 23.25 H new ATOM 0 HA SER A 57 1.327 5.258 -11.870 1.00 1.01 H new ATOM 0 HB2 SER A 57 -0.233 4.118 -9.527 1.00 72.22 H new ATOM 0 HB3 SER A 57 1.129 5.200 -9.318 1.00 72.22 H new ATOM 0 HG SER A 57 -0.638 6.165 -11.185 1.00 54.10 H new ATOM 612 N ILE A 58 3.209 3.998 -10.632 1.00 65.21 N ATOM 613 CA ILE A 58 4.349 3.198 -10.234 1.00 51.02 C ATOM 614 C ILE A 58 4.374 3.088 -8.720 1.00 1.20 C ATOM 615 O ILE A 58 4.788 4.021 -8.034 1.00 24.43 O ATOM 616 CB ILE A 58 5.670 3.830 -10.720 1.00 35.13 C ATOM 617 CG1 ILE A 58 5.591 4.132 -12.221 1.00 1.25 C ATOM 618 CG2 ILE A 58 6.846 2.913 -10.412 1.00 72.35 C ATOM 619 CD1 ILE A 58 5.454 2.899 -13.091 1.00 42.25 C ATOM 0 H ILE A 58 3.370 5.005 -10.604 1.00 65.21 H new ATOM 0 HA ILE A 58 4.254 2.211 -10.686 1.00 51.02 H new ATOM 0 HB ILE A 58 5.826 4.769 -10.188 1.00 35.13 H new ATOM 0 HG12 ILE A 58 4.742 4.790 -12.405 1.00 1.25 H new ATOM 0 HG13 ILE A 58 6.487 4.677 -12.519 1.00 1.25 H new ATOM 0 HG21 ILE A 58 7.769 3.375 -10.762 1.00 72.35 H new ATOM 0 HG22 ILE A 58 6.907 2.749 -9.336 1.00 72.35 H new ATOM 0 HG23 ILE A 58 6.704 1.958 -10.917 1.00 72.35 H new ATOM 0 HD11 ILE A 58 5.404 3.196 -14.138 1.00 42.25 H new ATOM 0 HD12 ILE A 58 6.315 2.249 -12.939 1.00 42.25 H new ATOM 0 HD13 ILE A 58 4.543 2.364 -12.822 1.00 42.25 H new ATOM 631 N THR A 59 3.910 1.971 -8.192 1.00 43.42 N ATOM 632 CA THR A 59 3.870 1.811 -6.755 1.00 35.31 C ATOM 633 C THR A 59 5.142 1.139 -6.261 1.00 62.34 C ATOM 634 O THR A 59 5.627 0.160 -6.838 1.00 62.10 O ATOM 635 CB THR A 59 2.613 1.039 -6.275 1.00 13.22 C ATOM 636 OG1 THR A 59 2.539 1.050 -4.841 1.00 41.33 O ATOM 637 CG2 THR A 59 2.611 -0.399 -6.768 1.00 2.41 C ATOM 0 H THR A 59 3.562 1.175 -8.727 1.00 43.42 H new ATOM 0 HA THR A 59 3.805 2.809 -6.322 1.00 35.31 H new ATOM 0 HB THR A 59 1.743 1.545 -6.694 1.00 13.22 H new ATOM 0 HG1 THR A 59 1.741 0.561 -4.551 1.00 41.33 H new ATOM 0 HG21 THR A 59 1.714 -0.905 -6.410 1.00 2.41 H new ATOM 0 HG22 THR A 59 2.623 -0.410 -7.858 1.00 2.41 H new ATOM 0 HG23 THR A 59 3.494 -0.914 -6.390 1.00 2.41 H new ATOM 645 N VAL A 60 5.695 1.707 -5.213 1.00 61.30 N ATOM 646 CA VAL A 60 6.885 1.182 -4.582 1.00 23.31 C ATOM 647 C VAL A 60 6.523 0.705 -3.190 1.00 71.41 C ATOM 648 O VAL A 60 5.373 0.860 -2.769 1.00 45.21 O ATOM 649 CB VAL A 60 8.000 2.247 -4.490 1.00 51.33 C ATOM 650 CG1 VAL A 60 8.405 2.723 -5.877 1.00 54.53 C ATOM 651 CG2 VAL A 60 7.557 3.422 -3.632 1.00 1.12 C ATOM 0 H VAL A 60 5.330 2.551 -4.772 1.00 61.30 H new ATOM 0 HA VAL A 60 7.265 0.358 -5.187 1.00 23.31 H new ATOM 0 HB VAL A 60 8.868 1.787 -4.017 1.00 51.33 H new ATOM 0 HG11 VAL A 60 9.191 3.473 -5.789 1.00 54.53 H new ATOM 0 HG12 VAL A 60 8.773 1.878 -6.459 1.00 54.53 H new ATOM 0 HG13 VAL A 60 7.541 3.160 -6.378 1.00 54.53 H new ATOM 0 HG21 VAL A 60 8.359 4.159 -3.582 1.00 1.12 H new ATOM 0 HG22 VAL A 60 6.671 3.880 -4.071 1.00 1.12 H new ATOM 0 HG23 VAL A 60 7.324 3.071 -2.627 1.00 1.12 H new ATOM 661 N ALA A 61 7.473 0.089 -2.500 1.00 74.02 N ATOM 662 CA ALA A 61 7.260 -0.311 -1.119 1.00 24.43 C ATOM 663 C ALA A 61 6.762 0.875 -0.302 1.00 20.23 C ATOM 664 O ALA A 61 7.194 2.008 -0.511 1.00 54.11 O ATOM 665 CB ALA A 61 8.535 -0.876 -0.525 1.00 12.45 C ATOM 0 H ALA A 61 8.394 -0.143 -2.873 1.00 74.02 H new ATOM 0 HA ALA A 61 6.501 -1.093 -1.094 1.00 24.43 H new ATOM 0 HB1 ALA A 61 8.356 -1.170 0.509 1.00 12.45 H new ATOM 0 HB2 ALA A 61 8.850 -1.747 -1.100 1.00 12.45 H new ATOM 0 HB3 ALA A 61 9.318 -0.118 -0.556 1.00 12.45 H new ATOM 671 N GLU A 62 5.849 0.606 0.614 1.00 2.02 N ATOM 672 CA GLU A 62 5.158 1.655 1.358 1.00 14.23 C ATOM 673 C GLU A 62 6.124 2.623 2.069 1.00 42.01 C ATOM 674 O GLU A 62 5.961 3.837 1.951 1.00 5.21 O ATOM 675 CB GLU A 62 4.173 1.029 2.344 1.00 70.21 C ATOM 676 CG GLU A 62 3.263 0.005 1.683 1.00 65.04 C ATOM 677 CD GLU A 62 2.164 -0.498 2.591 1.00 75.20 C ATOM 678 OE1 GLU A 62 2.366 -0.545 3.821 1.00 44.21 O ATOM 679 OE2 GLU A 62 1.085 -0.850 2.074 1.00 52.24 O ATOM 0 H GLU A 62 5.563 -0.340 0.866 1.00 2.02 H new ATOM 0 HA GLU A 62 4.608 2.259 0.637 1.00 14.23 H new ATOM 0 HB2 GLU A 62 4.726 0.551 3.152 1.00 70.21 H new ATOM 0 HB3 GLU A 62 3.565 1.814 2.794 1.00 70.21 H new ATOM 0 HG2 GLU A 62 2.815 0.449 0.794 1.00 65.04 H new ATOM 0 HG3 GLU A 62 3.863 -0.841 1.349 1.00 65.04 H new ATOM 686 N PRO A 63 7.144 2.126 2.810 1.00 1.33 N ATOM 687 CA PRO A 63 8.130 3.006 3.458 1.00 3.21 C ATOM 688 C PRO A 63 9.030 3.730 2.452 1.00 4.01 C ATOM 689 O PRO A 63 9.705 4.701 2.794 1.00 65.32 O ATOM 690 CB PRO A 63 8.959 2.048 4.322 1.00 1.01 C ATOM 691 CG PRO A 63 8.798 0.716 3.677 1.00 22.31 C ATOM 692 CD PRO A 63 7.409 0.701 3.105 1.00 33.22 C ATOM 0 HA PRO A 63 7.644 3.801 4.024 1.00 3.21 H new ATOM 0 HB2 PRO A 63 10.006 2.349 4.352 1.00 1.01 H new ATOM 0 HB3 PRO A 63 8.602 2.034 5.352 1.00 1.01 H new ATOM 0 HG2 PRO A 63 9.544 0.567 2.896 1.00 22.31 H new ATOM 0 HG3 PRO A 63 8.931 -0.087 4.401 1.00 22.31 H new ATOM 0 HD2 PRO A 63 7.351 0.087 2.206 1.00 33.22 H new ATOM 0 HD3 PRO A 63 6.687 0.296 3.814 1.00 33.22 H new ATOM 700 N ASP A 64 9.016 3.264 1.208 1.00 2.03 N ATOM 701 CA ASP A 64 9.870 3.820 0.160 1.00 41.32 C ATOM 702 C ASP A 64 9.110 4.822 -0.696 1.00 34.34 C ATOM 703 O ASP A 64 9.671 5.412 -1.624 1.00 34.44 O ATOM 704 CB ASP A 64 10.417 2.705 -0.735 1.00 12.24 C ATOM 705 CG ASP A 64 11.399 1.806 -0.019 1.00 23.30 C ATOM 706 OD1 ASP A 64 10.961 0.903 0.725 1.00 44.45 O ATOM 707 OD2 ASP A 64 12.616 1.997 -0.196 1.00 1.02 O ATOM 0 H ASP A 64 8.419 2.497 0.898 1.00 2.03 H new ATOM 0 HA ASP A 64 10.698 4.333 0.650 1.00 41.32 H new ATOM 0 HB2 ASP A 64 9.587 2.105 -1.107 1.00 12.24 H new ATOM 0 HB3 ASP A 64 10.904 3.149 -1.603 1.00 12.24 H new ATOM 712 N PHE A 65 7.835 5.015 -0.377 1.00 2.01 N ATOM 713 CA PHE A 65 6.973 5.906 -1.149 1.00 43.03 C ATOM 714 C PHE A 65 7.533 7.328 -1.166 1.00 35.32 C ATOM 715 O PHE A 65 7.374 8.056 -2.146 1.00 34.33 O ATOM 716 CB PHE A 65 5.553 5.893 -0.573 1.00 2.05 C ATOM 717 CG PHE A 65 4.568 6.713 -1.356 1.00 22.35 C ATOM 718 CD1 PHE A 65 4.301 6.420 -2.685 1.00 2.23 C ATOM 719 CD2 PHE A 65 3.908 7.779 -0.763 1.00 32.24 C ATOM 720 CE1 PHE A 65 3.394 7.174 -3.406 1.00 24.43 C ATOM 721 CE2 PHE A 65 3.000 8.534 -1.479 1.00 33.04 C ATOM 722 CZ PHE A 65 2.743 8.232 -2.803 1.00 53.43 C ATOM 0 H PHE A 65 7.373 4.565 0.413 1.00 2.01 H new ATOM 0 HA PHE A 65 6.938 5.547 -2.178 1.00 43.03 H new ATOM 0 HB2 PHE A 65 5.199 4.863 -0.530 1.00 2.05 H new ATOM 0 HB3 PHE A 65 5.584 6.263 0.452 1.00 2.05 H new ATOM 0 HD1 PHE A 65 4.807 5.594 -3.162 1.00 2.23 H new ATOM 0 HD2 PHE A 65 4.106 8.021 0.271 1.00 32.24 H new ATOM 0 HE1 PHE A 65 3.195 6.936 -4.440 1.00 24.43 H new ATOM 0 HE2 PHE A 65 2.491 9.360 -1.005 1.00 33.04 H new ATOM 0 HZ PHE A 65 2.034 8.822 -3.365 1.00 53.43 H new ATOM 732 N THR A 66 8.214 7.697 -0.088 1.00 70.33 N ATOM 733 CA THR A 66 8.825 9.012 0.040 1.00 14.33 C ATOM 734 C THR A 66 9.780 9.301 -1.120 1.00 51.52 C ATOM 735 O THR A 66 9.771 10.397 -1.689 1.00 20.44 O ATOM 736 CB THR A 66 9.593 9.108 1.367 1.00 22.54 C ATOM 737 OG1 THR A 66 8.746 8.665 2.438 1.00 61.43 O ATOM 738 CG2 THR A 66 10.059 10.533 1.634 1.00 1.24 C ATOM 0 H THR A 66 8.358 7.093 0.721 1.00 70.33 H new ATOM 0 HA THR A 66 8.025 9.752 0.020 1.00 14.33 H new ATOM 0 HB THR A 66 10.476 8.472 1.302 1.00 22.54 H new ATOM 0 HG1 THR A 66 9.234 8.723 3.286 1.00 61.43 H new ATOM 0 HG21 THR A 66 10.599 10.568 2.580 1.00 1.24 H new ATOM 0 HG22 THR A 66 10.717 10.858 0.828 1.00 1.24 H new ATOM 0 HG23 THR A 66 9.195 11.195 1.685 1.00 1.24 H new ATOM 746 N ALA A 67 10.588 8.309 -1.475 1.00 12.53 N ATOM 747 CA ALA A 67 11.560 8.464 -2.549 1.00 33.14 C ATOM 748 C ALA A 67 10.862 8.590 -3.894 1.00 21.33 C ATOM 749 O ALA A 67 11.223 9.432 -4.718 1.00 55.11 O ATOM 750 CB ALA A 67 12.526 7.291 -2.561 1.00 24.10 C ATOM 0 H ALA A 67 10.589 7.389 -1.035 1.00 12.53 H new ATOM 0 HA ALA A 67 12.124 9.379 -2.370 1.00 33.14 H new ATOM 0 HB1 ALA A 67 13.246 7.421 -3.369 1.00 24.10 H new ATOM 0 HB2 ALA A 67 13.054 7.244 -1.608 1.00 24.10 H new ATOM 0 HB3 ALA A 67 11.972 6.365 -2.714 1.00 24.10 H new ATOM 756 N ALA A 68 9.842 7.761 -4.095 1.00 55.13 N ATOM 757 CA ALA A 68 9.089 7.754 -5.341 1.00 55.44 C ATOM 758 C ALA A 68 8.504 9.128 -5.631 1.00 72.54 C ATOM 759 O ALA A 68 8.625 9.636 -6.743 1.00 1.22 O ATOM 760 CB ALA A 68 7.984 6.710 -5.288 1.00 14.30 C ATOM 0 H ALA A 68 9.518 7.083 -3.406 1.00 55.13 H new ATOM 0 HA ALA A 68 9.774 7.498 -6.149 1.00 55.44 H new ATOM 0 HB1 ALA A 68 7.431 6.718 -6.227 1.00 14.30 H new ATOM 0 HB2 ALA A 68 8.422 5.724 -5.133 1.00 14.30 H new ATOM 0 HB3 ALA A 68 7.306 6.939 -4.466 1.00 14.30 H new ATOM 766 N VAL A 69 7.892 9.733 -4.614 1.00 71.34 N ATOM 767 CA VAL A 69 7.309 11.065 -4.749 1.00 52.22 C ATOM 768 C VAL A 69 8.367 12.080 -5.168 1.00 44.14 C ATOM 769 O VAL A 69 8.116 12.941 -6.015 1.00 51.23 O ATOM 770 CB VAL A 69 6.651 11.536 -3.430 1.00 43.13 C ATOM 771 CG1 VAL A 69 6.057 12.932 -3.578 1.00 30.10 C ATOM 772 CG2 VAL A 69 5.582 10.548 -2.990 1.00 21.15 C ATOM 0 H VAL A 69 7.788 9.321 -3.687 1.00 71.34 H new ATOM 0 HA VAL A 69 6.541 10.998 -5.520 1.00 52.22 H new ATOM 0 HB VAL A 69 7.425 11.580 -2.664 1.00 43.13 H new ATOM 0 HG11 VAL A 69 5.602 13.236 -2.635 1.00 30.10 H new ATOM 0 HG12 VAL A 69 6.845 13.636 -3.844 1.00 30.10 H new ATOM 0 HG13 VAL A 69 5.299 12.924 -4.361 1.00 30.10 H new ATOM 0 HG21 VAL A 69 5.128 10.893 -2.061 1.00 21.15 H new ATOM 0 HG22 VAL A 69 4.816 10.473 -3.762 1.00 21.15 H new ATOM 0 HG23 VAL A 69 6.034 9.569 -2.831 1.00 21.15 H new ATOM 782 N TYR A 70 9.556 11.959 -4.590 1.00 23.40 N ATOM 783 CA TYR A 70 10.638 12.894 -4.863 1.00 73.13 C ATOM 784 C TYR A 70 11.133 12.754 -6.300 1.00 42.31 C ATOM 785 O TYR A 70 11.440 13.749 -6.958 1.00 14.42 O ATOM 786 CB TYR A 70 11.792 12.680 -3.880 1.00 4.42 C ATOM 787 CG TYR A 70 12.835 13.775 -3.927 1.00 52.35 C ATOM 788 CD1 TYR A 70 12.623 14.984 -3.279 1.00 74.43 C ATOM 789 CD2 TYR A 70 14.026 13.604 -4.622 1.00 4.32 C ATOM 790 CE1 TYR A 70 13.564 15.992 -3.322 1.00 13.31 C ATOM 791 CE2 TYR A 70 14.974 14.609 -4.671 1.00 25.45 C ATOM 792 CZ TYR A 70 14.739 15.801 -4.018 1.00 55.35 C ATOM 793 OH TYR A 70 15.681 16.805 -4.064 1.00 4.34 O ATOM 0 H TYR A 70 9.795 11.221 -3.928 1.00 23.40 H new ATOM 0 HA TYR A 70 10.251 13.905 -4.734 1.00 73.13 H new ATOM 0 HB2 TYR A 70 11.390 12.615 -2.869 1.00 4.42 H new ATOM 0 HB3 TYR A 70 12.270 11.724 -4.095 1.00 4.42 H new ATOM 0 HD1 TYR A 70 11.705 15.138 -2.731 1.00 74.43 H new ATOM 0 HD2 TYR A 70 14.214 12.671 -5.132 1.00 4.32 H new ATOM 0 HE1 TYR A 70 13.381 16.927 -2.813 1.00 13.31 H new ATOM 0 HE2 TYR A 70 15.894 14.462 -5.218 1.00 25.45 H new ATOM 0 HH TYR A 70 16.450 16.508 -4.594 1.00 4.34 H new ATOM 803 N TRP A 71 11.191 11.522 -6.791 1.00 13.33 N ATOM 804 CA TRP A 71 11.658 11.270 -8.149 1.00 41.12 C ATOM 805 C TRP A 71 10.675 11.825 -9.173 1.00 60.41 C ATOM 806 O TRP A 71 11.077 12.296 -10.237 1.00 54.22 O ATOM 807 CB TRP A 71 11.875 9.773 -8.394 1.00 43.13 C ATOM 808 CG TRP A 71 12.887 9.135 -7.482 1.00 23.33 C ATOM 809 CD1 TRP A 71 12.847 7.860 -6.995 1.00 74.42 C ATOM 810 CD2 TRP A 71 14.079 9.731 -6.944 1.00 62.22 C ATOM 811 NE1 TRP A 71 13.937 7.623 -6.196 1.00 64.52 N ATOM 812 CE2 TRP A 71 14.706 8.755 -6.145 1.00 63.41 C ATOM 813 CE3 TRP A 71 14.680 10.991 -7.055 1.00 3.13 C ATOM 814 CZ2 TRP A 71 15.896 8.999 -5.465 1.00 41.31 C ATOM 815 CZ3 TRP A 71 15.862 11.229 -6.382 1.00 31.02 C ATOM 816 CH2 TRP A 71 16.458 10.239 -5.594 1.00 64.14 C ATOM 0 H TRP A 71 10.922 10.686 -6.273 1.00 13.33 H new ATOM 0 HA TRP A 71 12.614 11.781 -8.265 1.00 41.12 H new ATOM 0 HB2 TRP A 71 10.922 9.256 -8.278 1.00 43.13 H new ATOM 0 HB3 TRP A 71 12.192 9.628 -9.427 1.00 43.13 H new ATOM 0 HD1 TRP A 71 12.069 7.141 -7.208 1.00 74.42 H new ATOM 0 HE1 TRP A 71 14.141 6.746 -5.717 1.00 64.52 H new ATOM 0 HE3 TRP A 71 14.226 11.764 -7.657 1.00 3.13 H new ATOM 0 HZ2 TRP A 71 16.359 8.236 -4.857 1.00 41.31 H new ATOM 0 HZ3 TRP A 71 16.335 12.197 -6.466 1.00 31.02 H new ATOM 0 HH2 TRP A 71 17.381 10.458 -5.077 1.00 64.14 H new ATOM 827 N ILE A 72 9.391 11.794 -8.834 1.00 73.44 N ATOM 828 CA ILE A 72 8.343 12.266 -9.736 1.00 12.10 C ATOM 829 C ILE A 72 8.456 13.771 -9.982 1.00 5.13 C ATOM 830 O ILE A 72 7.992 14.279 -11.004 1.00 11.42 O ATOM 831 CB ILE A 72 6.936 11.922 -9.186 1.00 23.50 C ATOM 832 CG1 ILE A 72 6.784 10.408 -9.054 1.00 22.42 C ATOM 833 CG2 ILE A 72 5.829 12.488 -10.070 1.00 61.01 C ATOM 834 CD1 ILE A 72 7.019 9.656 -10.347 1.00 44.03 C ATOM 0 H ILE A 72 9.049 11.446 -7.938 1.00 73.44 H new ATOM 0 HA ILE A 72 8.480 11.751 -10.687 1.00 12.10 H new ATOM 0 HB ILE A 72 6.840 12.384 -8.203 1.00 23.50 H new ATOM 0 HG12 ILE A 72 7.484 10.046 -8.301 1.00 22.42 H new ATOM 0 HG13 ILE A 72 5.781 10.183 -8.691 1.00 22.42 H new ATOM 0 HG21 ILE A 72 4.858 12.225 -9.650 1.00 61.01 H new ATOM 0 HG22 ILE A 72 5.921 13.573 -10.119 1.00 61.01 H new ATOM 0 HG23 ILE A 72 5.916 12.071 -11.073 1.00 61.01 H new ATOM 0 HD11 ILE A 72 6.894 8.587 -10.174 1.00 44.03 H new ATOM 0 HD12 ILE A 72 6.302 9.989 -11.097 1.00 44.03 H new ATOM 0 HD13 ILE A 72 8.031 9.850 -10.702 1.00 44.03 H new ATOM 846 N LYS A 73 9.107 14.476 -9.065 1.00 11.44 N ATOM 847 CA LYS A 73 9.269 15.922 -9.191 1.00 50.24 C ATOM 848 C LYS A 73 10.093 16.279 -10.432 1.00 2.11 C ATOM 849 O LYS A 73 9.994 17.390 -10.956 1.00 3.12 O ATOM 850 CB LYS A 73 9.939 16.501 -7.945 1.00 42.24 C ATOM 851 CG LYS A 73 9.948 18.024 -7.923 1.00 14.30 C ATOM 852 CD LYS A 73 10.766 18.573 -6.766 1.00 21.41 C ATOM 853 CE LYS A 73 10.230 18.112 -5.420 1.00 72.34 C ATOM 854 NZ LYS A 73 10.959 18.746 -4.289 1.00 63.32 N ATOM 0 H LYS A 73 9.530 14.074 -8.229 1.00 11.44 H new ATOM 0 HA LYS A 73 8.275 16.357 -9.296 1.00 50.24 H new ATOM 0 HB2 LYS A 73 9.422 16.134 -7.058 1.00 42.24 H new ATOM 0 HB3 LYS A 73 10.965 16.137 -7.889 1.00 42.24 H new ATOM 0 HG2 LYS A 73 10.354 18.398 -8.863 1.00 14.30 H new ATOM 0 HG3 LYS A 73 8.924 18.391 -7.849 1.00 14.30 H new ATOM 0 HD2 LYS A 73 11.803 18.254 -6.872 1.00 21.41 H new ATOM 0 HD3 LYS A 73 10.762 19.662 -6.804 1.00 21.41 H new ATOM 0 HE2 LYS A 73 9.169 18.353 -5.349 1.00 72.34 H new ATOM 0 HE3 LYS A 73 10.316 17.028 -5.346 1.00 72.34 H new ATOM 0 HZ1 LYS A 73 10.565 18.407 -3.388 1.00 63.32 H new ATOM 0 HZ2 LYS A 73 11.967 18.496 -4.342 1.00 63.32 H new ATOM 0 HZ3 LYS A 73 10.855 19.779 -4.345 1.00 63.32 H new ATOM 868 N THR A 74 10.899 15.334 -10.907 1.00 54.32 N ATOM 869 CA THR A 74 11.732 15.575 -12.079 1.00 21.31 C ATOM 870 C THR A 74 10.918 15.445 -13.366 1.00 10.01 C ATOM 871 O THR A 74 11.367 15.841 -14.443 1.00 72.35 O ATOM 872 CB THR A 74 12.941 14.616 -12.135 1.00 41.44 C ATOM 873 OG1 THR A 74 12.501 13.254 -12.245 1.00 73.24 O ATOM 874 CG2 THR A 74 13.814 14.770 -10.897 1.00 50.24 C ATOM 0 H THR A 74 10.992 14.402 -10.502 1.00 54.32 H new ATOM 0 HA THR A 74 12.108 16.595 -11.992 1.00 21.31 H new ATOM 0 HB THR A 74 13.529 14.874 -13.016 1.00 41.44 H new ATOM 0 HG1 THR A 74 12.172 12.945 -11.375 1.00 73.24 H new ATOM 0 HG21 THR A 74 14.659 14.084 -10.960 1.00 50.24 H new ATOM 0 HG22 THR A 74 14.182 15.794 -10.836 1.00 50.24 H new ATOM 0 HG23 THR A 74 13.227 14.542 -10.007 1.00 50.24 H new ATOM 882 N TYR A 75 9.716 14.893 -13.248 1.00 23.33 N ATOM 883 CA TYR A 75 8.828 14.760 -14.388 1.00 75.05 C ATOM 884 C TYR A 75 8.013 16.034 -14.549 1.00 63.41 C ATOM 885 O TYR A 75 7.010 16.241 -13.862 1.00 44.34 O ATOM 886 CB TYR A 75 7.909 13.543 -14.228 1.00 44.34 C ATOM 887 CG TYR A 75 6.977 13.326 -15.402 1.00 42.22 C ATOM 888 CD1 TYR A 75 7.474 12.975 -16.650 1.00 62.32 C ATOM 889 CD2 TYR A 75 5.602 13.472 -15.261 1.00 61.51 C ATOM 890 CE1 TYR A 75 6.629 12.779 -17.725 1.00 54.11 C ATOM 891 CE2 TYR A 75 4.751 13.275 -16.332 1.00 21.42 C ATOM 892 CZ TYR A 75 5.270 12.930 -17.561 1.00 21.34 C ATOM 893 OH TYR A 75 4.428 12.736 -18.634 1.00 13.21 O ATOM 0 H TYR A 75 9.337 14.531 -12.373 1.00 23.33 H new ATOM 0 HA TYR A 75 9.427 14.605 -15.285 1.00 75.05 H new ATOM 0 HB2 TYR A 75 8.521 12.652 -14.092 1.00 44.34 H new ATOM 0 HB3 TYR A 75 7.316 13.663 -13.322 1.00 44.34 H new ATOM 0 HD1 TYR A 75 8.539 12.853 -16.782 1.00 62.32 H new ATOM 0 HD2 TYR A 75 5.192 13.744 -14.299 1.00 61.51 H new ATOM 0 HE1 TYR A 75 7.032 12.509 -18.690 1.00 54.11 H new ATOM 0 HE2 TYR A 75 3.685 13.391 -16.206 1.00 21.42 H new ATOM 0 HH TYR A 75 3.500 12.880 -18.352 1.00 13.21 H new