USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 460 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 48 LYS NZ :NH3+ 152:sc= 1.21 (180deg=-0.0957) USER MOD Set 1.2: A 56 TYR OH : rot 180:sc= 0.99 USER MOD Single : A 19 LYS NZ :NH3+ 157:sc= 1.29 (180deg=1.16) USER MOD Single : A 21 LYS NZ :NH3+ 164:sc= -0.0325 (180deg=-0.256) USER MOD Single : A 25 LYS NZ :NH3+ -129:sc= 1.15 (180deg=0.751) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 31 GLN : amide:sc= -2.93! C(o=-2.9!,f=-5.1!) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= -0.0048 K(o=-0.0048,f=-0.83) USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= -0.0944 X(o=-0.094,f=0.0084) USER MOD Single : A 43 ASN : amide:sc= -0.233 X(o=-0.23,f=-0.016) USER MOD Single : A 47 ASN : amide:sc= 0.838 K(o=0.84,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= -0.131 USER MOD Single : A 53 LYS NZ :NH3+ 132:sc= 1.29 (180deg=0.701) USER MOD Single : A 57 SER OG : rot -40:sc= -1.03 USER MOD Single : A 59 THR OG1 : rot 93:sc= 0.757 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0.0117 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 -81:sc= 1.2 USER MOD Single : A 75 TYR OH : rot -94:sc=0.000212 USER MOD Single : A 76 GLN : amide:sc= 0.919 K(o=0.92,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 19 2.388 0.005 -2.317 1.00 22.13 N ATOM 2 CA LYS A 19 1.177 -0.565 -1.687 1.00 61.11 C ATOM 3 C LYS A 19 -0.017 0.367 -1.852 1.00 44.41 C ATOM 4 O LYS A 19 -0.113 1.374 -1.149 1.00 62.53 O ATOM 5 CB LYS A 19 1.416 -0.815 -0.195 1.00 2.41 C ATOM 6 CG LYS A 19 0.180 -1.322 0.530 1.00 60.51 C ATOM 7 CD LYS A 19 0.347 -1.289 2.040 1.00 71.44 C ATOM 8 CE LYS A 19 1.407 -2.268 2.515 1.00 20.24 C ATOM 9 NZ LYS A 19 1.554 -2.248 3.994 1.00 14.31 N ATOM 0 HA LYS A 19 0.961 -1.510 -2.186 1.00 61.11 H new ATOM 0 HB2 LYS A 19 2.221 -1.540 -0.079 1.00 2.41 H new ATOM 0 HB3 LYS A 19 1.751 0.111 0.273 1.00 2.41 H new ATOM 0 HG2 LYS A 19 -0.680 -0.714 0.248 1.00 60.51 H new ATOM 0 HG3 LYS A 19 -0.033 -2.343 0.212 1.00 60.51 H new ATOM 0 HD2 LYS A 19 0.618 -0.281 2.353 1.00 71.44 H new ATOM 0 HD3 LYS A 19 -0.605 -1.526 2.516 1.00 71.44 H new ATOM 0 HE2 LYS A 19 1.144 -3.274 2.189 1.00 20.24 H new ATOM 0 HE3 LYS A 19 2.362 -2.022 2.051 1.00 20.24 H new ATOM 0 HZ1 LYS A 19 1.965 -3.148 4.314 1.00 14.31 H new ATOM 0 HZ2 LYS A 19 2.180 -1.464 4.270 1.00 14.31 H new ATOM 0 HZ3 LYS A 19 0.621 -2.117 4.434 1.00 14.31 H new ATOM 25 N ASP A 20 -0.894 0.037 -2.805 1.00 0.23 N ATOM 26 CA ASP A 20 -2.208 0.687 -2.964 1.00 23.55 C ATOM 27 C ASP A 20 -2.143 2.145 -3.415 1.00 25.22 C ATOM 28 O ASP A 20 -2.820 2.520 -4.369 1.00 60.20 O ATOM 29 CB ASP A 20 -3.023 0.605 -1.676 1.00 61.25 C ATOM 30 CG ASP A 20 -3.638 -0.760 -1.459 1.00 0.42 C ATOM 31 OD1 ASP A 20 -4.744 -1.006 -1.987 1.00 55.32 O ATOM 32 OD2 ASP A 20 -3.023 -1.590 -0.760 1.00 4.14 O ATOM 0 H ASP A 20 -0.715 -0.693 -3.495 1.00 0.23 H new ATOM 0 HA ASP A 20 -2.694 0.127 -3.763 1.00 23.55 H new ATOM 0 HB2 ASP A 20 -2.381 0.849 -0.829 1.00 61.25 H new ATOM 0 HB3 ASP A 20 -3.814 1.355 -1.703 1.00 61.25 H new ATOM 37 N LYS A 21 -1.347 2.960 -2.727 1.00 41.24 N ATOM 38 CA LYS A 21 -1.317 4.403 -2.954 1.00 43.22 C ATOM 39 C LYS A 21 -1.061 4.722 -4.417 1.00 14.54 C ATOM 40 O LYS A 21 -0.008 4.379 -4.961 1.00 14.31 O ATOM 41 CB LYS A 21 -0.233 5.061 -2.091 1.00 42.11 C ATOM 42 CG LYS A 21 -0.438 4.884 -0.594 1.00 52.52 C ATOM 43 CD LYS A 21 -1.776 5.445 -0.144 1.00 11.34 C ATOM 44 CE LYS A 21 -1.909 5.437 1.371 1.00 30.42 C ATOM 45 NZ LYS A 21 -0.948 6.369 2.018 1.00 75.44 N ATOM 0 H LYS A 21 -0.707 2.641 -2.000 1.00 41.24 H new ATOM 0 HA LYS A 21 -2.292 4.801 -2.674 1.00 43.22 H new ATOM 0 HB2 LYS A 21 0.737 4.646 -2.366 1.00 42.11 H new ATOM 0 HB3 LYS A 21 -0.199 6.126 -2.319 1.00 42.11 H new ATOM 0 HG2 LYS A 21 -0.383 3.825 -0.341 1.00 52.52 H new ATOM 0 HG3 LYS A 21 0.367 5.383 -0.054 1.00 52.52 H new ATOM 0 HD2 LYS A 21 -1.886 6.465 -0.513 1.00 11.34 H new ATOM 0 HD3 LYS A 21 -2.583 4.858 -0.583 1.00 11.34 H new ATOM 0 HE2 LYS A 21 -2.926 5.715 1.647 1.00 30.42 H new ATOM 0 HE3 LYS A 21 -1.742 4.427 1.745 1.00 30.42 H new ATOM 0 HZ1 LYS A 21 -1.240 6.542 3.001 1.00 75.44 H new ATOM 0 HZ2 LYS A 21 0.003 5.949 2.009 1.00 75.44 H new ATOM 0 HZ3 LYS A 21 -0.934 7.269 1.498 1.00 75.44 H new ATOM 59 N ASP A 22 -2.042 5.358 -5.046 1.00 72.33 N ATOM 60 CA ASP A 22 -1.938 5.726 -6.444 1.00 3.22 C ATOM 61 C ASP A 22 -1.018 6.925 -6.613 1.00 72.12 C ATOM 62 O ASP A 22 -1.184 7.958 -5.962 1.00 70.00 O ATOM 63 CB ASP A 22 -3.327 5.994 -7.055 1.00 61.41 C ATOM 64 CG ASP A 22 -4.090 7.135 -6.408 1.00 40.04 C ATOM 65 OD1 ASP A 22 -4.750 6.908 -5.368 1.00 13.54 O ATOM 66 OD2 ASP A 22 -4.071 8.257 -6.955 1.00 24.23 O ATOM 0 H ASP A 22 -2.920 5.629 -4.604 1.00 72.33 H new ATOM 0 HA ASP A 22 -1.502 4.887 -6.985 1.00 3.22 H new ATOM 0 HB2 ASP A 22 -3.207 6.210 -8.117 1.00 61.41 H new ATOM 0 HB3 ASP A 22 -3.924 5.085 -6.980 1.00 61.41 H new ATOM 71 N LEU A 23 -0.016 6.757 -7.462 1.00 24.33 N ATOM 72 CA LEU A 23 0.962 7.803 -7.718 1.00 14.22 C ATOM 73 C LEU A 23 0.530 8.645 -8.911 1.00 71.52 C ATOM 74 O LEU A 23 0.976 9.780 -9.090 1.00 11.31 O ATOM 75 CB LEU A 23 2.329 7.174 -8.002 1.00 13.50 C ATOM 76 CG LEU A 23 3.514 8.142 -7.983 1.00 12.04 C ATOM 77 CD1 LEU A 23 3.675 8.772 -6.609 1.00 5.11 C ATOM 78 CD2 LEU A 23 4.788 7.426 -8.396 1.00 65.14 C ATOM 0 H LEU A 23 0.142 5.898 -7.990 1.00 24.33 H new ATOM 0 HA LEU A 23 1.032 8.443 -6.838 1.00 14.22 H new ATOM 0 HB2 LEU A 23 2.510 6.391 -7.266 1.00 13.50 H new ATOM 0 HB3 LEU A 23 2.292 6.691 -8.978 1.00 13.50 H new ATOM 0 HG LEU A 23 3.317 8.939 -8.699 1.00 12.04 H new ATOM 0 HD11 LEU A 23 4.523 9.456 -6.620 1.00 5.11 H new ATOM 0 HD12 LEU A 23 2.769 9.321 -6.352 1.00 5.11 H new ATOM 0 HD13 LEU A 23 3.848 7.991 -5.869 1.00 5.11 H new ATOM 0 HD21 LEU A 23 5.622 8.128 -8.378 1.00 65.14 H new ATOM 0 HD22 LEU A 23 4.987 6.608 -7.703 1.00 65.14 H new ATOM 0 HD23 LEU A 23 4.671 7.028 -9.404 1.00 65.14 H new ATOM 90 N LEU A 24 -0.349 8.075 -9.719 1.00 2.43 N ATOM 91 CA LEU A 24 -0.758 8.685 -10.971 1.00 72.24 C ATOM 92 C LEU A 24 -2.243 8.434 -11.208 1.00 30.45 C ATOM 93 O LEU A 24 -2.791 7.449 -10.717 1.00 14.23 O ATOM 94 CB LEU A 24 0.073 8.099 -12.118 1.00 72.51 C ATOM 95 CG LEU A 24 1.578 8.354 -12.027 1.00 33.32 C ATOM 96 CD1 LEU A 24 2.335 7.378 -12.912 1.00 44.24 C ATOM 97 CD2 LEU A 24 1.899 9.790 -12.417 1.00 74.12 C ATOM 0 H LEU A 24 -0.797 7.179 -9.525 1.00 2.43 H new ATOM 0 HA LEU A 24 -0.591 9.761 -10.925 1.00 72.24 H new ATOM 0 HB2 LEU A 24 -0.096 7.023 -12.155 1.00 72.51 H new ATOM 0 HB3 LEU A 24 -0.293 8.511 -13.058 1.00 72.51 H new ATOM 0 HG LEU A 24 1.894 8.200 -10.995 1.00 33.32 H new ATOM 0 HD11 LEU A 24 3.405 7.573 -12.836 1.00 44.24 H new ATOM 0 HD12 LEU A 24 2.128 6.358 -12.589 1.00 44.24 H new ATOM 0 HD13 LEU A 24 2.016 7.503 -13.947 1.00 44.24 H new ATOM 0 HD21 LEU A 24 2.974 9.954 -12.347 1.00 74.12 H new ATOM 0 HD22 LEU A 24 1.570 9.971 -13.440 1.00 74.12 H new ATOM 0 HD23 LEU A 24 1.383 10.474 -11.744 1.00 74.12 H new ATOM 109 N LYS A 25 -2.894 9.325 -11.945 1.00 32.40 N ATOM 110 CA LYS A 25 -4.325 9.197 -12.201 1.00 70.13 C ATOM 111 C LYS A 25 -4.622 9.373 -13.687 1.00 41.55 C ATOM 112 O LYS A 25 -4.378 10.439 -14.255 1.00 4.15 O ATOM 113 CB LYS A 25 -5.119 10.241 -11.403 1.00 33.12 C ATOM 114 CG LYS A 25 -4.955 10.147 -9.892 1.00 53.44 C ATOM 115 CD LYS A 25 -5.769 11.222 -9.186 1.00 31.14 C ATOM 116 CE LYS A 25 -5.571 11.197 -7.676 1.00 72.12 C ATOM 117 NZ LYS A 25 -6.063 9.935 -7.065 1.00 24.24 N ATOM 0 H LYS A 25 -2.458 10.141 -12.375 1.00 32.40 H new ATOM 0 HA LYS A 25 -4.629 8.199 -11.886 1.00 70.13 H new ATOM 0 HB2 LYS A 25 -4.813 11.236 -11.727 1.00 33.12 H new ATOM 0 HB3 LYS A 25 -6.176 10.138 -11.647 1.00 33.12 H new ATOM 0 HG2 LYS A 25 -5.272 9.162 -9.549 1.00 53.44 H new ATOM 0 HG3 LYS A 25 -3.902 10.252 -9.630 1.00 53.44 H new ATOM 0 HD2 LYS A 25 -5.486 12.201 -9.571 1.00 31.14 H new ATOM 0 HD3 LYS A 25 -6.826 11.083 -9.414 1.00 31.14 H new ATOM 0 HE2 LYS A 25 -4.512 11.320 -7.448 1.00 72.12 H new ATOM 0 HE3 LYS A 25 -6.094 12.043 -7.229 1.00 72.12 H new ATOM 0 HZ1 LYS A 25 -6.695 10.158 -6.270 1.00 24.24 H new ATOM 0 HZ2 LYS A 25 -6.583 9.384 -7.777 1.00 24.24 H new ATOM 0 HZ3 LYS A 25 -5.255 9.379 -6.719 1.00 24.24 H new ATOM 131 N GLY A 26 -5.135 8.324 -14.314 1.00 14.51 N ATOM 132 CA GLY A 26 -5.569 8.422 -15.695 1.00 2.24 C ATOM 133 C GLY A 26 -4.456 8.154 -16.687 1.00 42.41 C ATOM 134 O GLY A 26 -4.552 8.534 -17.854 1.00 73.11 O ATOM 0 H GLY A 26 -5.259 7.404 -13.891 1.00 14.51 H new ATOM 0 HA2 GLY A 26 -6.379 7.713 -15.866 1.00 2.24 H new ATOM 0 HA3 GLY A 26 -5.974 9.418 -15.873 1.00 2.24 H new ATOM 138 N LEU A 27 -3.400 7.498 -16.236 1.00 43.24 N ATOM 139 CA LEU A 27 -2.283 7.178 -17.112 1.00 32.31 C ATOM 140 C LEU A 27 -2.360 5.730 -17.565 1.00 51.01 C ATOM 141 O LEU A 27 -2.833 4.872 -16.830 1.00 5.14 O ATOM 142 CB LEU A 27 -0.937 7.438 -16.423 1.00 21.22 C ATOM 143 CG LEU A 27 -0.490 8.904 -16.379 1.00 34.50 C ATOM 144 CD1 LEU A 27 -1.310 9.698 -15.377 1.00 21.13 C ATOM 145 CD2 LEU A 27 0.992 9.000 -16.055 1.00 32.42 C ATOM 0 H LEU A 27 -3.292 7.178 -15.274 1.00 43.24 H new ATOM 0 HA LEU A 27 -2.351 7.830 -17.983 1.00 32.31 H new ATOM 0 HB2 LEU A 27 -0.993 7.063 -15.401 1.00 21.22 H new ATOM 0 HB3 LEU A 27 -0.169 6.857 -16.934 1.00 21.22 H new ATOM 0 HG LEU A 27 -0.658 9.337 -17.365 1.00 34.50 H new ATOM 0 HD11 LEU A 27 -0.970 10.734 -15.368 1.00 21.13 H new ATOM 0 HD12 LEU A 27 -2.362 9.664 -15.659 1.00 21.13 H new ATOM 0 HD13 LEU A 27 -1.187 9.267 -14.383 1.00 21.13 H new ATOM 0 HD21 LEU A 27 1.291 10.048 -16.028 1.00 32.42 H new ATOM 0 HD22 LEU A 27 1.182 8.543 -15.084 1.00 32.42 H new ATOM 0 HD23 LEU A 27 1.566 8.478 -16.820 1.00 32.42 H new ATOM 157 N ASP A 28 -1.923 5.472 -18.787 1.00 24.30 N ATOM 158 CA ASP A 28 -1.891 4.116 -19.318 1.00 22.14 C ATOM 159 C ASP A 28 -0.475 3.560 -19.265 1.00 74.14 C ATOM 160 O ASP A 28 0.456 4.261 -18.860 1.00 21.54 O ATOM 161 CB ASP A 28 -2.409 4.088 -20.755 1.00 63.40 C ATOM 162 CG ASP A 28 -3.873 4.456 -20.850 1.00 63.25 C ATOM 163 OD1 ASP A 28 -4.728 3.571 -20.637 1.00 51.23 O ATOM 164 OD2 ASP A 28 -4.178 5.633 -21.130 1.00 31.41 O ATOM 0 H ASP A 28 -1.584 6.185 -19.433 1.00 24.30 H new ATOM 0 HA ASP A 28 -2.539 3.493 -18.702 1.00 22.14 H new ATOM 0 HB2 ASP A 28 -1.824 4.779 -21.362 1.00 63.40 H new ATOM 0 HB3 ASP A 28 -2.260 3.092 -21.172 1.00 63.40 H new ATOM 169 N GLN A 29 -0.311 2.311 -19.691 1.00 4.03 N ATOM 170 CA GLN A 29 1.001 1.667 -19.702 1.00 12.52 C ATOM 171 C GLN A 29 1.973 2.443 -20.584 1.00 70.22 C ATOM 172 O GLN A 29 3.149 2.591 -20.251 1.00 2.03 O ATOM 173 CB GLN A 29 0.885 0.222 -20.198 1.00 31.23 C ATOM 174 CG GLN A 29 2.213 -0.519 -20.236 1.00 10.44 C ATOM 175 CD GLN A 29 2.074 -1.940 -20.743 1.00 54.05 C ATOM 176 OE1 GLN A 29 1.035 -2.575 -20.572 1.00 0.13 O ATOM 177 NE2 GLN A 29 3.120 -2.449 -21.370 1.00 31.31 N ATOM 0 H GLN A 29 -1.071 1.723 -20.034 1.00 4.03 H new ATOM 0 HA GLN A 29 1.384 1.660 -18.682 1.00 12.52 H new ATOM 0 HB2 GLN A 29 0.195 -0.320 -19.552 1.00 31.23 H new ATOM 0 HB3 GLN A 29 0.451 0.224 -21.198 1.00 31.23 H new ATOM 0 HG2 GLN A 29 2.910 0.024 -20.875 1.00 10.44 H new ATOM 0 HG3 GLN A 29 2.645 -0.535 -19.235 1.00 10.44 H new ATOM 0 HE21 GLN A 29 3.964 -1.889 -21.491 1.00 31.31 H new ATOM 0 HE22 GLN A 29 3.083 -3.402 -21.733 1.00 31.31 H new ATOM 186 N GLU A 30 1.467 2.946 -21.701 1.00 11.32 N ATOM 187 CA GLU A 30 2.268 3.735 -22.626 1.00 53.14 C ATOM 188 C GLU A 30 2.832 4.985 -21.947 1.00 3.30 C ATOM 189 O GLU A 30 3.920 5.446 -22.286 1.00 23.12 O ATOM 190 CB GLU A 30 1.431 4.114 -23.848 1.00 24.35 C ATOM 191 CG GLU A 30 0.138 4.837 -23.503 1.00 14.22 C ATOM 192 CD GLU A 30 -0.773 4.995 -24.701 1.00 71.23 C ATOM 193 OE1 GLU A 30 -1.604 4.096 -24.944 1.00 5.12 O ATOM 194 OE2 GLU A 30 -0.669 6.019 -25.407 1.00 62.14 O ATOM 0 H GLU A 30 0.497 2.820 -21.990 1.00 11.32 H new ATOM 0 HA GLU A 30 3.114 3.129 -22.951 1.00 53.14 H new ATOM 0 HB2 GLU A 30 2.028 4.748 -24.504 1.00 24.35 H new ATOM 0 HB3 GLU A 30 1.193 3.210 -24.409 1.00 24.35 H new ATOM 0 HG2 GLU A 30 -0.386 4.286 -22.722 1.00 14.22 H new ATOM 0 HG3 GLU A 30 0.373 5.821 -23.096 1.00 14.22 H new ATOM 201 N GLN A 31 2.098 5.518 -20.978 1.00 1.31 N ATOM 202 CA GLN A 31 2.543 6.698 -20.246 1.00 50.54 C ATOM 203 C GLN A 31 3.419 6.289 -19.063 1.00 41.42 C ATOM 204 O GLN A 31 4.450 6.904 -18.791 1.00 32.44 O ATOM 205 CB GLN A 31 1.342 7.512 -19.762 1.00 64.22 C ATOM 206 CG GLN A 31 0.466 8.038 -20.892 1.00 25.10 C ATOM 207 CD GLN A 31 -0.727 8.831 -20.391 1.00 73.24 C ATOM 208 OE1 GLN A 31 -0.673 9.459 -19.335 1.00 42.04 O ATOM 209 NE2 GLN A 31 -1.813 8.811 -21.146 1.00 31.23 N ATOM 0 H GLN A 31 1.193 5.153 -20.681 1.00 1.31 H new ATOM 0 HA GLN A 31 3.134 7.320 -20.918 1.00 50.54 H new ATOM 0 HB2 GLN A 31 0.736 6.892 -19.102 1.00 64.22 H new ATOM 0 HB3 GLN A 31 1.699 8.354 -19.169 1.00 64.22 H new ATOM 0 HG2 GLN A 31 1.066 8.669 -21.547 1.00 25.10 H new ATOM 0 HG3 GLN A 31 0.113 7.200 -21.492 1.00 25.10 H new ATOM 0 HE21 GLN A 31 -1.820 8.278 -22.016 1.00 31.23 H new ATOM 0 HE22 GLN A 31 -2.644 9.328 -20.858 1.00 31.23 H new ATOM 218 N ALA A 32 3.008 5.229 -18.378 1.00 63.23 N ATOM 219 CA ALA A 32 3.744 4.709 -17.230 1.00 70.42 C ATOM 220 C ALA A 32 5.109 4.169 -17.647 1.00 15.32 C ATOM 221 O ALA A 32 6.001 4.004 -16.816 1.00 23.33 O ATOM 222 CB ALA A 32 2.938 3.628 -16.530 1.00 14.52 C ATOM 0 H ALA A 32 2.160 4.707 -18.600 1.00 63.23 H new ATOM 0 HA ALA A 32 3.907 5.532 -16.534 1.00 70.42 H new ATOM 0 HB1 ALA A 32 3.500 3.250 -15.676 1.00 14.52 H new ATOM 0 HB2 ALA A 32 1.992 4.045 -16.185 1.00 14.52 H new ATOM 0 HB3 ALA A 32 2.743 2.812 -17.226 1.00 14.52 H new ATOM 228 N ASN A 33 5.249 3.886 -18.937 1.00 70.42 N ATOM 229 CA ASN A 33 6.502 3.397 -19.509 1.00 4.35 C ATOM 230 C ASN A 33 7.670 4.334 -19.191 1.00 61.45 C ATOM 231 O ASN A 33 8.788 3.882 -18.947 1.00 43.34 O ATOM 232 CB ASN A 33 6.341 3.225 -21.024 1.00 42.53 C ATOM 233 CG ASN A 33 7.631 2.839 -21.724 1.00 32.25 C ATOM 234 OD1 ASN A 33 7.996 1.666 -21.772 1.00 15.33 O ATOM 235 ND2 ASN A 33 8.301 3.820 -22.312 1.00 32.22 N ATOM 0 H ASN A 33 4.497 3.989 -19.618 1.00 70.42 H new ATOM 0 HA ASN A 33 6.733 2.431 -19.059 1.00 4.35 H new ATOM 0 HB2 ASN A 33 5.588 2.461 -21.218 1.00 42.53 H new ATOM 0 HB3 ASN A 33 5.968 4.156 -21.451 1.00 42.53 H new ATOM 0 HD21 ASN A 33 9.156 3.615 -22.830 1.00 32.22 H new ATOM 0 HD22 ASN A 33 7.962 4.780 -22.247 1.00 32.22 H new ATOM 242 N GLU A 34 7.409 5.638 -19.185 1.00 0.41 N ATOM 243 CA GLU A 34 8.434 6.613 -18.821 1.00 20.24 C ATOM 244 C GLU A 34 8.578 6.683 -17.304 1.00 11.25 C ATOM 245 O GLU A 34 9.679 6.812 -16.772 1.00 44.11 O ATOM 246 CB GLU A 34 8.083 8.000 -19.363 1.00 62.43 C ATOM 247 CG GLU A 34 7.918 8.054 -20.872 1.00 14.04 C ATOM 248 CD GLU A 34 7.767 9.471 -21.382 1.00 61.40 C ATOM 249 OE1 GLU A 34 6.682 10.061 -21.210 1.00 71.43 O ATOM 250 OE2 GLU A 34 8.743 10.007 -21.947 1.00 2.42 O ATOM 0 H GLU A 34 6.504 6.042 -19.426 1.00 0.41 H new ATOM 0 HA GLU A 34 9.378 6.292 -19.262 1.00 20.24 H new ATOM 0 HB2 GLU A 34 7.158 8.338 -18.895 1.00 62.43 H new ATOM 0 HB3 GLU A 34 8.864 8.701 -19.069 1.00 62.43 H new ATOM 0 HG2 GLU A 34 8.782 7.589 -21.347 1.00 14.04 H new ATOM 0 HG3 GLU A 34 7.044 7.471 -21.161 1.00 14.04 H new ATOM 257 N VAL A 35 7.447 6.578 -16.622 1.00 64.10 N ATOM 258 CA VAL A 35 7.389 6.667 -15.170 1.00 45.41 C ATOM 259 C VAL A 35 8.225 5.573 -14.509 1.00 64.45 C ATOM 260 O VAL A 35 9.077 5.853 -13.670 1.00 61.23 O ATOM 261 CB VAL A 35 5.928 6.568 -14.680 1.00 34.00 C ATOM 262 CG1 VAL A 35 5.854 6.587 -13.163 1.00 0.31 C ATOM 263 CG2 VAL A 35 5.097 7.695 -15.273 1.00 23.42 C ATOM 0 H VAL A 35 6.539 6.428 -17.062 1.00 64.10 H new ATOM 0 HA VAL A 35 7.802 7.635 -14.886 1.00 45.41 H new ATOM 0 HB VAL A 35 5.519 5.616 -15.019 1.00 34.00 H new ATOM 0 HG11 VAL A 35 4.813 6.516 -12.849 1.00 0.31 H new ATOM 0 HG12 VAL A 35 6.413 5.742 -12.761 1.00 0.31 H new ATOM 0 HG13 VAL A 35 6.283 7.517 -12.789 1.00 0.31 H new ATOM 0 HG21 VAL A 35 4.069 7.614 -14.920 1.00 23.42 H new ATOM 0 HG22 VAL A 35 5.512 8.654 -14.964 1.00 23.42 H new ATOM 0 HG23 VAL A 35 5.113 7.626 -16.361 1.00 23.42 H new ATOM 273 N ILE A 36 7.996 4.329 -14.902 1.00 62.24 N ATOM 274 CA ILE A 36 8.694 3.208 -14.288 1.00 5.54 C ATOM 275 C ILE A 36 10.156 3.160 -14.740 1.00 32.04 C ATOM 276 O ILE A 36 11.005 2.569 -14.070 1.00 20.21 O ATOM 277 CB ILE A 36 7.991 1.861 -14.587 1.00 72.10 C ATOM 278 CG1 ILE A 36 8.607 0.738 -13.744 1.00 75.03 C ATOM 279 CG2 ILE A 36 8.073 1.528 -16.069 1.00 45.13 C ATOM 280 CD1 ILE A 36 7.883 -0.586 -13.855 1.00 62.34 C ATOM 0 H ILE A 36 7.338 4.071 -15.637 1.00 62.24 H new ATOM 0 HA ILE A 36 8.668 3.364 -13.209 1.00 5.54 H new ATOM 0 HB ILE A 36 6.939 1.955 -14.319 1.00 72.10 H new ATOM 0 HG12 ILE A 36 9.645 0.599 -14.046 1.00 75.03 H new ATOM 0 HG13 ILE A 36 8.618 1.047 -12.699 1.00 75.03 H new ATOM 0 HG21 ILE A 36 7.573 0.578 -16.257 1.00 45.13 H new ATOM 0 HG22 ILE A 36 7.586 2.314 -16.646 1.00 45.13 H new ATOM 0 HG23 ILE A 36 9.119 1.453 -16.368 1.00 45.13 H new ATOM 0 HD11 ILE A 36 8.381 -1.327 -13.229 1.00 62.34 H new ATOM 0 HD12 ILE A 36 6.852 -0.466 -13.524 1.00 62.34 H new ATOM 0 HD13 ILE A 36 7.894 -0.921 -14.892 1.00 62.34 H new ATOM 292 N ALA A 37 10.454 3.818 -15.857 1.00 74.14 N ATOM 293 CA ALA A 37 11.810 3.838 -16.393 1.00 61.42 C ATOM 294 C ALA A 37 12.774 4.518 -15.426 1.00 42.22 C ATOM 295 O ALA A 37 13.902 4.059 -15.237 1.00 71.11 O ATOM 296 CB ALA A 37 11.842 4.530 -17.748 1.00 50.03 C ATOM 0 H ALA A 37 9.775 4.344 -16.407 1.00 74.14 H new ATOM 0 HA ALA A 37 12.133 2.805 -16.522 1.00 61.42 H new ATOM 0 HB1 ALA A 37 12.863 4.534 -18.130 1.00 50.03 H new ATOM 0 HB2 ALA A 37 11.196 3.996 -18.445 1.00 50.03 H new ATOM 0 HB3 ALA A 37 11.490 5.556 -17.641 1.00 50.03 H new ATOM 302 N VAL A 38 12.323 5.601 -14.800 1.00 12.43 N ATOM 303 CA VAL A 38 13.166 6.335 -13.864 1.00 33.11 C ATOM 304 C VAL A 38 13.310 5.555 -12.552 1.00 5.45 C ATOM 305 O VAL A 38 14.316 5.672 -11.850 1.00 42.01 O ATOM 306 CB VAL A 38 12.621 7.763 -13.597 1.00 12.43 C ATOM 307 CG1 VAL A 38 11.328 7.735 -12.802 1.00 15.53 C ATOM 308 CG2 VAL A 38 13.664 8.616 -12.891 1.00 4.15 C ATOM 0 H VAL A 38 11.387 5.987 -14.923 1.00 12.43 H new ATOM 0 HA VAL A 38 14.151 6.443 -14.319 1.00 33.11 H new ATOM 0 HB VAL A 38 12.401 8.212 -14.566 1.00 12.43 H new ATOM 0 HG11 VAL A 38 10.980 8.755 -12.637 1.00 15.53 H new ATOM 0 HG12 VAL A 38 10.572 7.179 -13.357 1.00 15.53 H new ATOM 0 HG13 VAL A 38 11.502 7.251 -11.841 1.00 15.53 H new ATOM 0 HG21 VAL A 38 13.260 9.613 -12.714 1.00 4.15 H new ATOM 0 HG22 VAL A 38 13.926 8.156 -11.938 1.00 4.15 H new ATOM 0 HG23 VAL A 38 14.555 8.691 -13.514 1.00 4.15 H new ATOM 318 N LEU A 39 12.311 4.731 -12.247 1.00 62.44 N ATOM 319 CA LEU A 39 12.359 3.876 -11.069 1.00 63.05 C ATOM 320 C LEU A 39 13.330 2.724 -11.288 1.00 11.34 C ATOM 321 O LEU A 39 14.165 2.434 -10.428 1.00 22.55 O ATOM 322 CB LEU A 39 10.967 3.329 -10.727 1.00 55.33 C ATOM 323 CG LEU A 39 10.106 4.223 -9.827 1.00 22.43 C ATOM 324 CD1 LEU A 39 9.739 5.521 -10.524 1.00 54.52 C ATOM 325 CD2 LEU A 39 8.853 3.485 -9.387 1.00 12.51 C ATOM 0 H LEU A 39 11.459 4.639 -12.801 1.00 62.44 H new ATOM 0 HA LEU A 39 12.706 4.480 -10.231 1.00 63.05 H new ATOM 0 HB2 LEU A 39 10.427 3.153 -11.657 1.00 55.33 H new ATOM 0 HB3 LEU A 39 11.086 2.361 -10.240 1.00 55.33 H new ATOM 0 HG LEU A 39 10.695 4.473 -8.944 1.00 22.43 H new ATOM 0 HD11 LEU A 39 9.129 6.131 -9.858 1.00 54.52 H new ATOM 0 HD12 LEU A 39 10.648 6.064 -10.783 1.00 54.52 H new ATOM 0 HD13 LEU A 39 9.177 5.300 -11.431 1.00 54.52 H new ATOM 0 HD21 LEU A 39 8.254 4.134 -8.749 1.00 12.51 H new ATOM 0 HD22 LEU A 39 8.271 3.201 -10.264 1.00 12.51 H new ATOM 0 HD23 LEU A 39 9.134 2.590 -8.832 1.00 12.51 H new ATOM 337 N GLN A 40 13.226 2.085 -12.449 1.00 23.03 N ATOM 338 CA GLN A 40 14.085 0.957 -12.796 1.00 22.32 C ATOM 339 C GLN A 40 15.553 1.373 -12.838 1.00 52.51 C ATOM 340 O GLN A 40 16.433 0.607 -12.442 1.00 53.35 O ATOM 341 CB GLN A 40 13.660 0.368 -14.143 1.00 63.43 C ATOM 342 CG GLN A 40 14.572 -0.738 -14.654 1.00 73.01 C ATOM 343 CD GLN A 40 14.035 -1.399 -15.906 1.00 21.31 C ATOM 344 OE1 GLN A 40 12.824 -1.512 -16.090 1.00 41.13 O ATOM 345 NE2 GLN A 40 14.929 -1.829 -16.781 1.00 41.13 N ATOM 0 H GLN A 40 12.549 2.332 -13.171 1.00 23.03 H new ATOM 0 HA GLN A 40 13.975 0.196 -12.024 1.00 22.32 H new ATOM 0 HB2 GLN A 40 12.647 -0.024 -14.052 1.00 63.43 H new ATOM 0 HB3 GLN A 40 13.627 1.168 -14.883 1.00 63.43 H new ATOM 0 HG2 GLN A 40 15.559 -0.324 -14.860 1.00 73.01 H new ATOM 0 HG3 GLN A 40 14.698 -1.490 -13.875 1.00 73.01 H new ATOM 0 HE21 GLN A 40 15.925 -1.716 -16.590 1.00 41.13 H new ATOM 0 HE22 GLN A 40 14.623 -2.273 -17.646 1.00 41.13 H new ATOM 354 N MET A 41 15.811 2.593 -13.301 1.00 20.12 N ATOM 355 CA MET A 41 17.176 3.103 -13.386 1.00 15.10 C ATOM 356 C MET A 41 17.791 3.242 -11.993 1.00 52.05 C ATOM 357 O MET A 41 18.985 3.010 -11.800 1.00 23.31 O ATOM 358 CB MET A 41 17.203 4.452 -14.110 1.00 35.44 C ATOM 359 CG MET A 41 18.608 4.996 -14.333 1.00 1.23 C ATOM 360 SD MET A 41 19.625 3.903 -15.348 1.00 71.42 S ATOM 361 CE MET A 41 21.184 4.784 -15.333 1.00 33.04 C ATOM 0 H MET A 41 15.095 3.245 -13.622 1.00 20.12 H new ATOM 0 HA MET A 41 17.768 2.388 -13.957 1.00 15.10 H new ATOM 0 HB2 MET A 41 16.706 4.347 -15.074 1.00 35.44 H new ATOM 0 HB3 MET A 41 16.629 5.177 -13.532 1.00 35.44 H new ATOM 0 HG2 MET A 41 18.543 5.973 -14.811 1.00 1.23 H new ATOM 0 HG3 MET A 41 19.093 5.145 -13.368 1.00 1.23 H new ATOM 0 HE1 MET A 41 21.919 4.233 -15.920 1.00 33.04 H new ATOM 0 HE2 MET A 41 21.046 5.776 -15.764 1.00 33.04 H new ATOM 0 HE3 MET A 41 21.538 4.880 -14.306 1.00 33.04 H new ATOM 371 N HIS A 42 16.968 3.618 -11.020 1.00 23.14 N ATOM 372 CA HIS A 42 17.431 3.746 -9.640 1.00 51.34 C ATOM 373 C HIS A 42 17.314 2.419 -8.897 1.00 24.42 C ATOM 374 O HIS A 42 17.766 2.293 -7.757 1.00 60.23 O ATOM 375 CB HIS A 42 16.653 4.838 -8.898 1.00 11.14 C ATOM 376 CG HIS A 42 17.106 6.229 -9.231 1.00 52.13 C ATOM 377 ND1 HIS A 42 18.241 6.794 -8.695 1.00 51.42 N ATOM 378 CD2 HIS A 42 16.573 7.168 -10.048 1.00 11.50 C ATOM 379 CE1 HIS A 42 18.388 8.017 -9.166 1.00 31.14 C ATOM 380 NE2 HIS A 42 17.390 8.270 -9.990 1.00 40.33 N ATOM 0 H HIS A 42 15.982 3.839 -11.158 1.00 23.14 H new ATOM 0 HA HIS A 42 18.482 4.032 -9.671 1.00 51.34 H new ATOM 0 HB2 HIS A 42 15.594 4.743 -9.136 1.00 11.14 H new ATOM 0 HB3 HIS A 42 16.754 4.679 -7.824 1.00 11.14 H new ATOM 0 HD2 HIS A 42 15.673 7.069 -10.636 1.00 11.50 H new ATOM 0 HE1 HIS A 42 19.190 8.697 -8.919 1.00 31.14 H new ATOM 0 HE2 HIS A 42 17.248 9.142 -10.501 1.00 40.33 H new ATOM 389 N ASN A 43 16.702 1.440 -9.557 1.00 13.30 N ATOM 390 CA ASN A 43 16.556 0.085 -9.021 1.00 53.12 C ATOM 391 C ASN A 43 15.748 0.095 -7.719 1.00 65.10 C ATOM 392 O ASN A 43 15.950 -0.732 -6.829 1.00 60.24 O ATOM 393 CB ASN A 43 17.937 -0.555 -8.814 1.00 60.34 C ATOM 394 CG ASN A 43 17.884 -2.073 -8.780 1.00 33.30 C ATOM 395 OD1 ASN A 43 17.915 -2.726 -9.824 1.00 23.23 O ATOM 396 ND2 ASN A 43 17.823 -2.645 -7.589 1.00 24.34 N ATOM 0 H ASN A 43 16.291 1.562 -10.482 1.00 13.30 H new ATOM 0 HA ASN A 43 16.005 -0.517 -9.744 1.00 53.12 H new ATOM 0 HB2 ASN A 43 18.603 -0.237 -9.616 1.00 60.34 H new ATOM 0 HB3 ASN A 43 18.365 -0.190 -7.880 1.00 60.34 H new ATOM 0 HD21 ASN A 43 17.800 -3.662 -7.512 1.00 24.34 H new ATOM 0 HD22 ASN A 43 17.799 -2.069 -6.747 1.00 24.34 H new ATOM 403 N ILE A 44 14.816 1.033 -7.620 1.00 0.15 N ATOM 404 CA ILE A 44 13.922 1.098 -6.473 1.00 24.42 C ATOM 405 C ILE A 44 12.765 0.124 -6.684 1.00 44.44 C ATOM 406 O ILE A 44 12.351 -0.105 -7.825 1.00 13.43 O ATOM 407 CB ILE A 44 13.388 2.535 -6.246 1.00 44.15 C ATOM 408 CG1 ILE A 44 12.438 2.579 -5.043 1.00 11.45 C ATOM 409 CG2 ILE A 44 12.696 3.058 -7.495 1.00 33.34 C ATOM 410 CD1 ILE A 44 11.866 3.952 -4.768 1.00 14.01 C ATOM 0 H ILE A 44 14.660 1.759 -8.320 1.00 0.15 H new ATOM 0 HA ILE A 44 14.481 0.818 -5.580 1.00 24.42 H new ATOM 0 HB ILE A 44 14.239 3.182 -6.032 1.00 44.15 H new ATOM 0 HG12 ILE A 44 11.618 1.881 -5.213 1.00 11.45 H new ATOM 0 HG13 ILE A 44 12.972 2.234 -4.157 1.00 11.45 H new ATOM 0 HG21 ILE A 44 12.329 4.068 -7.312 1.00 33.34 H new ATOM 0 HG22 ILE A 44 13.404 3.074 -8.324 1.00 33.34 H new ATOM 0 HG23 ILE A 44 11.858 2.408 -7.746 1.00 33.34 H new ATOM 0 HD11 ILE A 44 11.204 3.904 -3.903 1.00 14.01 H new ATOM 0 HD12 ILE A 44 12.678 4.650 -4.565 1.00 14.01 H new ATOM 0 HD13 ILE A 44 11.303 4.293 -5.637 1.00 14.01 H new ATOM 422 N GLU A 45 12.276 -0.477 -5.602 1.00 25.21 N ATOM 423 CA GLU A 45 11.216 -1.473 -5.702 1.00 2.20 C ATOM 424 C GLU A 45 9.944 -0.856 -6.271 1.00 24.33 C ATOM 425 O GLU A 45 9.288 -0.041 -5.621 1.00 64.22 O ATOM 426 CB GLU A 45 10.913 -2.100 -4.342 1.00 22.00 C ATOM 427 CG GLU A 45 10.018 -3.325 -4.441 1.00 54.15 C ATOM 428 CD GLU A 45 9.484 -3.782 -3.102 1.00 41.30 C ATOM 429 OE1 GLU A 45 10.290 -4.031 -2.182 1.00 42.02 O ATOM 430 OE2 GLU A 45 8.250 -3.899 -2.968 1.00 63.35 O ATOM 0 H GLU A 45 12.596 -0.292 -4.651 1.00 25.21 H new ATOM 0 HA GLU A 45 11.568 -2.254 -6.376 1.00 2.20 H new ATOM 0 HB2 GLU A 45 11.850 -2.379 -3.859 1.00 22.00 H new ATOM 0 HB3 GLU A 45 10.434 -1.357 -3.704 1.00 22.00 H new ATOM 0 HG2 GLU A 45 9.180 -3.103 -5.102 1.00 54.15 H new ATOM 0 HG3 GLU A 45 10.578 -4.140 -4.899 1.00 54.15 H new ATOM 437 N ALA A 46 9.608 -1.243 -7.490 1.00 64.52 N ATOM 438 CA ALA A 46 8.406 -0.754 -8.138 1.00 61.43 C ATOM 439 C ALA A 46 7.282 -1.774 -8.022 1.00 21.13 C ATOM 440 O ALA A 46 7.430 -2.925 -8.434 1.00 4.24 O ATOM 441 CB ALA A 46 8.684 -0.437 -9.598 1.00 45.40 C ATOM 0 H ALA A 46 10.154 -1.897 -8.051 1.00 64.52 H new ATOM 0 HA ALA A 46 8.093 0.161 -7.636 1.00 61.43 H new ATOM 0 HB1 ALA A 46 7.773 -0.071 -10.071 1.00 45.40 H new ATOM 0 HB2 ALA A 46 9.459 0.327 -9.663 1.00 45.40 H new ATOM 0 HB3 ALA A 46 9.021 -1.339 -10.109 1.00 45.40 H new ATOM 447 N ASN A 47 6.167 -1.348 -7.458 1.00 42.52 N ATOM 448 CA ASN A 47 5.002 -2.206 -7.308 1.00 52.14 C ATOM 449 C ASN A 47 3.947 -1.779 -8.325 1.00 13.23 C ATOM 450 O ASN A 47 3.963 -0.640 -8.799 1.00 74.44 O ATOM 451 CB ASN A 47 4.430 -2.101 -5.889 1.00 52.01 C ATOM 452 CG ASN A 47 5.451 -2.346 -4.786 1.00 43.00 C ATOM 453 OD1 ASN A 47 5.394 -1.714 -3.731 1.00 22.43 O ATOM 454 ND2 ASN A 47 6.372 -3.272 -5.000 1.00 64.53 N ATOM 0 H ASN A 47 6.042 -0.404 -7.092 1.00 42.52 H new ATOM 0 HA ASN A 47 5.293 -3.242 -7.480 1.00 52.14 H new ATOM 0 HB2 ASN A 47 3.998 -1.109 -5.756 1.00 52.01 H new ATOM 0 HB3 ASN A 47 3.617 -2.819 -5.783 1.00 52.01 H new ATOM 0 HD21 ASN A 47 7.063 -3.480 -4.279 1.00 64.53 H new ATOM 0 HD22 ASN A 47 6.391 -3.777 -5.886 1.00 64.53 H new ATOM 461 N LYS A 48 3.027 -2.668 -8.659 1.00 4.33 N ATOM 462 CA LYS A 48 2.076 -2.390 -9.726 1.00 14.31 C ATOM 463 C LYS A 48 0.651 -2.305 -9.189 1.00 44.54 C ATOM 464 O LYS A 48 0.250 -3.104 -8.342 1.00 33.04 O ATOM 465 CB LYS A 48 2.171 -3.475 -10.801 1.00 11.11 C ATOM 466 CG LYS A 48 1.552 -3.077 -12.132 1.00 31.53 C ATOM 467 CD LYS A 48 2.260 -1.871 -12.738 1.00 43.11 C ATOM 468 CE LYS A 48 3.726 -2.161 -13.039 1.00 71.24 C ATOM 469 NZ LYS A 48 3.890 -3.230 -14.061 1.00 23.13 N ATOM 0 H LYS A 48 2.917 -3.579 -8.214 1.00 4.33 H new ATOM 0 HA LYS A 48 2.327 -1.424 -10.164 1.00 14.31 H new ATOM 0 HB2 LYS A 48 3.220 -3.725 -10.959 1.00 11.11 H new ATOM 0 HB3 LYS A 48 1.679 -4.377 -10.438 1.00 11.11 H new ATOM 0 HG2 LYS A 48 1.604 -3.917 -12.825 1.00 31.53 H new ATOM 0 HG3 LYS A 48 0.496 -2.847 -11.989 1.00 31.53 H new ATOM 0 HD2 LYS A 48 1.753 -1.577 -13.657 1.00 43.11 H new ATOM 0 HD3 LYS A 48 2.191 -1.027 -12.051 1.00 43.11 H new ATOM 0 HE2 LYS A 48 4.210 -1.249 -13.389 1.00 71.24 H new ATOM 0 HE3 LYS A 48 4.232 -2.459 -12.120 1.00 71.24 H new ATOM 0 HZ1 LYS A 48 4.783 -3.086 -14.574 1.00 23.13 H new ATOM 0 HZ2 LYS A 48 3.906 -4.158 -13.593 1.00 23.13 H new ATOM 0 HZ3 LYS A 48 3.096 -3.194 -14.731 1.00 23.13 H new ATOM 483 N ILE A 49 -0.106 -1.325 -9.679 1.00 70.42 N ATOM 484 CA ILE A 49 -1.504 -1.160 -9.294 1.00 73.13 C ATOM 485 C ILE A 49 -2.373 -0.828 -10.501 1.00 61.54 C ATOM 486 O ILE A 49 -2.053 0.067 -11.282 1.00 64.13 O ATOM 487 CB ILE A 49 -1.697 -0.049 -8.233 1.00 74.44 C ATOM 488 CG1 ILE A 49 -0.899 1.205 -8.605 1.00 51.40 C ATOM 489 CG2 ILE A 49 -1.309 -0.547 -6.853 1.00 23.11 C ATOM 490 CD1 ILE A 49 -1.050 2.338 -7.614 1.00 63.24 C ATOM 0 H ILE A 49 0.229 -0.631 -10.347 1.00 70.42 H new ATOM 0 HA ILE A 49 -1.809 -2.114 -8.864 1.00 73.13 H new ATOM 0 HB ILE A 49 -2.754 0.218 -8.211 1.00 74.44 H new ATOM 0 HG12 ILE A 49 0.156 0.943 -8.686 1.00 51.40 H new ATOM 0 HG13 ILE A 49 -1.218 1.549 -9.589 1.00 51.40 H new ATOM 0 HG21 ILE A 49 -1.453 0.251 -6.124 1.00 23.11 H new ATOM 0 HG22 ILE A 49 -1.933 -1.400 -6.585 1.00 23.11 H new ATOM 0 HG23 ILE A 49 -0.262 -0.850 -6.857 1.00 23.11 H new ATOM 0 HD11 ILE A 49 -0.457 3.191 -7.944 1.00 63.24 H new ATOM 0 HD12 ILE A 49 -2.099 2.628 -7.550 1.00 63.24 H new ATOM 0 HD13 ILE A 49 -0.703 2.012 -6.633 1.00 63.24 H new ATOM 502 N ASP A 50 -3.438 -1.596 -10.678 1.00 51.24 N ATOM 503 CA ASP A 50 -4.464 -1.283 -11.669 1.00 52.33 C ATOM 504 C ASP A 50 -5.754 -0.868 -10.970 1.00 21.45 C ATOM 505 O ASP A 50 -6.190 -1.526 -10.022 1.00 60.12 O ATOM 506 CB ASP A 50 -4.718 -2.483 -12.581 1.00 24.31 C ATOM 507 CG ASP A 50 -5.963 -2.322 -13.431 1.00 42.34 C ATOM 508 OD1 ASP A 50 -5.888 -1.702 -14.508 1.00 23.03 O ATOM 509 OD2 ASP A 50 -7.029 -2.837 -13.028 1.00 33.15 O ATOM 0 H ASP A 50 -3.617 -2.447 -10.145 1.00 51.24 H new ATOM 0 HA ASP A 50 -4.111 -0.455 -12.284 1.00 52.33 H new ATOM 0 HB2 ASP A 50 -3.856 -2.628 -13.232 1.00 24.31 H new ATOM 0 HB3 ASP A 50 -4.813 -3.382 -11.972 1.00 24.31 H new ATOM 514 N SER A 51 -6.352 0.228 -11.414 1.00 31.42 N ATOM 515 CA SER A 51 -7.604 0.713 -10.837 1.00 74.21 C ATOM 516 C SER A 51 -8.350 1.580 -11.848 1.00 30.13 C ATOM 517 O SER A 51 -7.749 2.089 -12.789 1.00 20.44 O ATOM 518 CB SER A 51 -7.330 1.515 -9.560 1.00 15.31 C ATOM 519 OG SER A 51 -6.687 0.720 -8.577 1.00 20.02 O ATOM 0 H SER A 51 -5.991 0.803 -12.175 1.00 31.42 H new ATOM 0 HA SER A 51 -8.223 -0.147 -10.583 1.00 74.21 H new ATOM 0 HB2 SER A 51 -6.707 2.377 -9.797 1.00 15.31 H new ATOM 0 HB3 SER A 51 -8.269 1.900 -9.162 1.00 15.31 H new ATOM 0 HG SER A 51 -6.524 1.259 -7.775 1.00 20.02 H new ATOM 525 N GLY A 52 -9.653 1.747 -11.649 1.00 53.05 N ATOM 526 CA GLY A 52 -10.448 2.562 -12.554 1.00 62.40 C ATOM 527 C GLY A 52 -10.071 4.031 -12.484 1.00 2.21 C ATOM 528 O GLY A 52 -9.914 4.692 -13.511 1.00 50.30 O ATOM 0 H GLY A 52 -10.175 1.333 -10.877 1.00 53.05 H new ATOM 0 HA2 GLY A 52 -10.316 2.203 -13.575 1.00 62.40 H new ATOM 0 HA3 GLY A 52 -11.504 2.448 -12.310 1.00 62.40 H new ATOM 532 N LYS A 53 -9.906 4.532 -11.263 1.00 24.32 N ATOM 533 CA LYS A 53 -9.522 5.928 -11.031 1.00 74.01 C ATOM 534 C LYS A 53 -8.098 6.205 -11.511 1.00 31.01 C ATOM 535 O LYS A 53 -7.693 7.357 -11.668 1.00 40.01 O ATOM 536 CB LYS A 53 -9.597 6.251 -9.533 1.00 25.50 C ATOM 537 CG LYS A 53 -8.696 5.360 -8.686 1.00 0.42 C ATOM 538 CD LYS A 53 -8.433 5.945 -7.309 1.00 71.43 C ATOM 539 CE LYS A 53 -7.581 5.006 -6.465 1.00 23.54 C ATOM 540 NZ LYS A 53 -7.174 5.626 -5.177 1.00 30.01 N ATOM 0 H LYS A 53 -10.033 3.989 -10.409 1.00 24.32 H new ATOM 0 HA LYS A 53 -10.215 6.553 -11.594 1.00 74.01 H new ATOM 0 HB2 LYS A 53 -9.318 7.293 -9.377 1.00 25.50 H new ATOM 0 HB3 LYS A 53 -10.628 6.143 -9.195 1.00 25.50 H new ATOM 0 HG2 LYS A 53 -9.157 4.378 -8.579 1.00 0.42 H new ATOM 0 HG3 LYS A 53 -7.747 5.212 -9.202 1.00 0.42 H new ATOM 0 HD2 LYS A 53 -7.929 6.906 -7.410 1.00 71.43 H new ATOM 0 HD3 LYS A 53 -9.380 6.133 -6.804 1.00 71.43 H new ATOM 0 HE2 LYS A 53 -8.139 4.091 -6.266 1.00 23.54 H new ATOM 0 HE3 LYS A 53 -6.691 4.721 -7.027 1.00 23.54 H new ATOM 0 HZ1 LYS A 53 -7.358 4.961 -4.398 1.00 30.01 H new ATOM 0 HZ2 LYS A 53 -6.160 5.853 -5.206 1.00 30.01 H new ATOM 0 HZ3 LYS A 53 -7.720 6.498 -5.024 1.00 30.01 H new ATOM 554 N LEU A 54 -7.348 5.144 -11.738 1.00 72.23 N ATOM 555 CA LEU A 54 -5.916 5.256 -11.942 1.00 4.21 C ATOM 556 C LEU A 54 -5.500 4.879 -13.363 1.00 3.42 C ATOM 557 O LEU A 54 -4.680 5.564 -13.974 1.00 2.21 O ATOM 558 CB LEU A 54 -5.215 4.377 -10.903 1.00 62.02 C ATOM 559 CG LEU A 54 -3.726 4.137 -11.117 1.00 3.41 C ATOM 560 CD1 LEU A 54 -2.996 4.187 -9.791 1.00 30.13 C ATOM 561 CD2 LEU A 54 -3.506 2.788 -11.773 1.00 3.13 C ATOM 0 H LEU A 54 -7.708 4.191 -11.786 1.00 72.23 H new ATOM 0 HA LEU A 54 -5.618 6.297 -11.814 1.00 4.21 H new ATOM 0 HB2 LEU A 54 -5.351 4.832 -9.922 1.00 62.02 H new ATOM 0 HB3 LEU A 54 -5.717 3.410 -10.878 1.00 62.02 H new ATOM 0 HG LEU A 54 -3.335 4.918 -11.769 1.00 3.41 H new ATOM 0 HD11 LEU A 54 -1.932 4.014 -9.955 1.00 30.13 H new ATOM 0 HD12 LEU A 54 -3.139 5.166 -9.334 1.00 30.13 H new ATOM 0 HD13 LEU A 54 -3.391 3.417 -9.129 1.00 30.13 H new ATOM 0 HD21 LEU A 54 -2.439 2.626 -11.922 1.00 3.13 H new ATOM 0 HD22 LEU A 54 -3.907 2.002 -11.133 1.00 3.13 H new ATOM 0 HD23 LEU A 54 -4.014 2.765 -12.737 1.00 3.13 H new ATOM 573 N GLY A 55 -6.075 3.810 -13.889 1.00 22.21 N ATOM 574 CA GLY A 55 -5.644 3.292 -15.170 1.00 31.34 C ATOM 575 C GLY A 55 -4.522 2.296 -14.999 1.00 63.32 C ATOM 576 O GLY A 55 -4.710 1.242 -14.392 1.00 72.12 O ATOM 0 H GLY A 55 -6.835 3.290 -13.450 1.00 22.21 H new ATOM 0 HA2 GLY A 55 -6.484 2.816 -15.676 1.00 31.34 H new ATOM 0 HA3 GLY A 55 -5.313 4.113 -15.806 1.00 31.34 H new ATOM 580 N TYR A 56 -3.355 2.636 -15.511 1.00 64.53 N ATOM 581 CA TYR A 56 -2.164 1.840 -15.295 1.00 65.52 C ATOM 582 C TYR A 56 -1.080 2.740 -14.720 1.00 44.31 C ATOM 583 O TYR A 56 -0.628 3.679 -15.375 1.00 50.20 O ATOM 584 CB TYR A 56 -1.707 1.228 -16.621 1.00 53.22 C ATOM 585 CG TYR A 56 -0.627 0.175 -16.491 1.00 1.44 C ATOM 586 CD1 TYR A 56 0.718 0.524 -16.488 1.00 22.45 C ATOM 587 CD2 TYR A 56 -0.955 -1.170 -16.384 1.00 51.24 C ATOM 588 CE1 TYR A 56 1.705 -0.436 -16.380 1.00 65.14 C ATOM 589 CE2 TYR A 56 0.026 -2.137 -16.276 1.00 1.03 C ATOM 590 CZ TYR A 56 1.354 -1.763 -16.275 1.00 31.02 C ATOM 591 OH TYR A 56 2.337 -2.720 -16.166 1.00 64.20 O ATOM 0 H TYR A 56 -3.207 3.466 -16.085 1.00 64.53 H new ATOM 0 HA TYR A 56 -2.371 1.029 -14.597 1.00 65.52 H new ATOM 0 HB2 TYR A 56 -2.570 0.785 -17.118 1.00 53.22 H new ATOM 0 HB3 TYR A 56 -1.342 2.026 -17.268 1.00 53.22 H new ATOM 0 HD1 TYR A 56 0.996 1.564 -16.572 1.00 22.45 H new ATOM 0 HD2 TYR A 56 -1.994 -1.465 -16.385 1.00 51.24 H new ATOM 0 HE1 TYR A 56 2.746 -0.147 -16.378 1.00 65.14 H new ATOM 0 HE2 TYR A 56 -0.245 -3.179 -16.193 1.00 1.03 H new ATOM 0 HH TYR A 56 1.925 -3.606 -16.099 1.00 64.20 H new ATOM 601 N SER A 57 -0.668 2.467 -13.495 1.00 55.50 N ATOM 602 CA SER A 57 0.291 3.321 -12.821 1.00 62.42 C ATOM 603 C SER A 57 1.131 2.537 -11.824 1.00 72.45 C ATOM 604 O SER A 57 0.961 1.327 -11.659 1.00 10.01 O ATOM 605 CB SER A 57 -0.426 4.478 -12.125 1.00 40.03 C ATOM 606 OG SER A 57 -1.100 5.298 -13.067 1.00 33.54 O ATOM 0 H SER A 57 -0.981 1.664 -12.949 1.00 55.50 H new ATOM 0 HA SER A 57 0.966 3.726 -13.575 1.00 62.42 H new ATOM 0 HB2 SER A 57 -1.141 4.085 -11.402 1.00 40.03 H new ATOM 0 HB3 SER A 57 0.296 5.075 -11.568 1.00 40.03 H new ATOM 0 HG SER A 57 -0.541 5.407 -13.865 1.00 33.54 H new ATOM 612 N ILE A 58 2.038 3.243 -11.168 1.00 14.42 N ATOM 613 CA ILE A 58 3.002 2.629 -10.275 1.00 34.30 C ATOM 614 C ILE A 58 2.698 2.981 -8.821 1.00 15.13 C ATOM 615 O ILE A 58 2.156 4.048 -8.532 1.00 62.51 O ATOM 616 CB ILE A 58 4.430 3.116 -10.612 1.00 34.30 C ATOM 617 CG1 ILE A 58 4.642 3.128 -12.132 1.00 3.12 C ATOM 618 CG2 ILE A 58 5.473 2.236 -9.929 1.00 51.31 C ATOM 619 CD1 ILE A 58 4.699 1.749 -12.756 1.00 0.22 C ATOM 0 H ILE A 58 2.125 4.257 -11.241 1.00 14.42 H new ATOM 0 HA ILE A 58 2.935 1.549 -10.407 1.00 34.30 H new ATOM 0 HB ILE A 58 4.547 4.133 -10.238 1.00 34.30 H new ATOM 0 HG12 ILE A 58 3.834 3.693 -12.597 1.00 3.12 H new ATOM 0 HG13 ILE A 58 5.569 3.655 -12.355 1.00 3.12 H new ATOM 0 HG21 ILE A 58 6.472 2.595 -10.178 1.00 51.31 H new ATOM 0 HG22 ILE A 58 5.332 2.276 -8.849 1.00 51.31 H new ATOM 0 HG23 ILE A 58 5.361 1.207 -10.271 1.00 51.31 H new ATOM 0 HD11 ILE A 58 4.851 1.842 -13.831 1.00 0.22 H new ATOM 0 HD12 ILE A 58 5.525 1.186 -12.320 1.00 0.22 H new ATOM 0 HD13 ILE A 58 3.763 1.225 -12.566 1.00 0.22 H new ATOM 631 N THR A 59 3.031 2.071 -7.923 1.00 53.24 N ATOM 632 CA THR A 59 3.019 2.343 -6.499 1.00 1.40 C ATOM 633 C THR A 59 4.310 1.786 -5.912 1.00 23.14 C ATOM 634 O THR A 59 4.948 0.933 -6.524 1.00 1.12 O ATOM 635 CB THR A 59 1.784 1.724 -5.789 1.00 11.54 C ATOM 636 OG1 THR A 59 1.713 2.163 -4.426 1.00 53.34 O ATOM 637 CG2 THR A 59 1.833 0.210 -5.817 1.00 34.34 C ATOM 0 H THR A 59 3.318 1.122 -8.162 1.00 53.24 H new ATOM 0 HA THR A 59 2.951 3.419 -6.341 1.00 1.40 H new ATOM 0 HB THR A 59 0.899 2.059 -6.330 1.00 11.54 H new ATOM 0 HG1 THR A 59 1.143 2.958 -4.368 1.00 53.34 H new ATOM 0 HG21 THR A 59 0.955 -0.192 -5.312 1.00 34.34 H new ATOM 0 HG22 THR A 59 1.846 -0.135 -6.851 1.00 34.34 H new ATOM 0 HG23 THR A 59 2.733 -0.134 -5.308 1.00 34.34 H new ATOM 645 N VAL A 60 4.719 2.274 -4.761 1.00 33.23 N ATOM 646 CA VAL A 60 5.966 1.823 -4.163 1.00 53.01 C ATOM 647 C VAL A 60 5.754 1.438 -2.715 1.00 34.32 C ATOM 648 O VAL A 60 4.665 1.643 -2.165 1.00 63.24 O ATOM 649 CB VAL A 60 7.071 2.899 -4.240 1.00 62.21 C ATOM 650 CG1 VAL A 60 7.474 3.161 -5.682 1.00 62.25 C ATOM 651 CG2 VAL A 60 6.616 4.184 -3.566 1.00 4.55 C ATOM 0 H VAL A 60 4.215 2.977 -4.221 1.00 33.23 H new ATOM 0 HA VAL A 60 6.291 0.954 -4.736 1.00 53.01 H new ATOM 0 HB VAL A 60 7.946 2.525 -3.708 1.00 62.21 H new ATOM 0 HG11 VAL A 60 8.253 3.922 -5.709 1.00 62.25 H new ATOM 0 HG12 VAL A 60 7.850 2.240 -6.128 1.00 62.25 H new ATOM 0 HG13 VAL A 60 6.607 3.508 -6.245 1.00 62.25 H new ATOM 0 HG21 VAL A 60 7.409 4.929 -3.631 1.00 4.55 H new ATOM 0 HG22 VAL A 60 5.723 4.560 -4.065 1.00 4.55 H new ATOM 0 HG23 VAL A 60 6.390 3.985 -2.518 1.00 4.55 H new ATOM 661 N ALA A 61 6.783 0.865 -2.109 1.00 44.35 N ATOM 662 CA ALA A 61 6.752 0.556 -0.693 1.00 63.14 C ATOM 663 C ALA A 61 6.545 1.830 0.108 1.00 24.04 C ATOM 664 O ALA A 61 6.995 2.902 -0.295 1.00 71.45 O ATOM 665 CB ALA A 61 8.036 -0.139 -0.268 1.00 24.21 C ATOM 0 H ALA A 61 7.650 0.605 -2.579 1.00 44.35 H new ATOM 0 HA ALA A 61 5.921 -0.122 -0.499 1.00 63.14 H new ATOM 0 HB1 ALA A 61 7.993 -0.362 0.798 1.00 24.21 H new ATOM 0 HB2 ALA A 61 8.150 -1.067 -0.829 1.00 24.21 H new ATOM 0 HB3 ALA A 61 8.886 0.513 -0.468 1.00 24.21 H new ATOM 671 N GLU A 62 5.864 1.709 1.233 1.00 20.31 N ATOM 672 CA GLU A 62 5.529 2.861 2.056 1.00 52.32 C ATOM 673 C GLU A 62 6.771 3.691 2.439 1.00 12.13 C ATOM 674 O GLU A 62 6.751 4.915 2.302 1.00 44.31 O ATOM 675 CB GLU A 62 4.750 2.402 3.288 1.00 52.45 C ATOM 676 CG GLU A 62 3.451 1.699 2.927 1.00 52.25 C ATOM 677 CD GLU A 62 2.707 1.172 4.131 1.00 43.42 C ATOM 678 OE1 GLU A 62 1.888 1.918 4.700 1.00 14.55 O ATOM 679 OE2 GLU A 62 2.926 0.003 4.507 1.00 51.14 O ATOM 0 H GLU A 62 5.529 0.819 1.601 1.00 20.31 H new ATOM 0 HA GLU A 62 4.897 3.527 1.468 1.00 52.32 H new ATOM 0 HB2 GLU A 62 5.372 1.728 3.877 1.00 52.45 H new ATOM 0 HB3 GLU A 62 4.530 3.265 3.917 1.00 52.45 H new ATOM 0 HG2 GLU A 62 2.808 2.393 2.385 1.00 52.25 H new ATOM 0 HG3 GLU A 62 3.668 0.872 2.251 1.00 52.25 H new ATOM 686 N PRO A 63 7.870 3.068 2.924 1.00 64.54 N ATOM 687 CA PRO A 63 9.112 3.803 3.213 1.00 5.44 C ATOM 688 C PRO A 63 9.740 4.424 1.960 1.00 2.32 C ATOM 689 O PRO A 63 10.341 5.495 2.023 1.00 64.55 O ATOM 690 CB PRO A 63 10.042 2.738 3.803 1.00 51.14 C ATOM 691 CG PRO A 63 9.472 1.434 3.363 1.00 15.43 C ATOM 692 CD PRO A 63 7.990 1.640 3.276 1.00 51.20 C ATOM 0 HA PRO A 63 8.928 4.643 3.882 1.00 5.44 H new ATOM 0 HB2 PRO A 63 11.063 2.863 3.442 1.00 51.14 H new ATOM 0 HB3 PRO A 63 10.078 2.805 4.890 1.00 51.14 H new ATOM 0 HG2 PRO A 63 9.882 1.135 2.398 1.00 15.43 H new ATOM 0 HG3 PRO A 63 9.715 0.643 4.072 1.00 15.43 H new ATOM 0 HD2 PRO A 63 7.538 0.999 2.519 1.00 51.20 H new ATOM 0 HD3 PRO A 63 7.496 1.415 4.221 1.00 51.20 H new ATOM 700 N ASP A 64 9.573 3.762 0.821 1.00 32.43 N ATOM 701 CA ASP A 64 10.188 4.209 -0.430 1.00 33.25 C ATOM 702 C ASP A 64 9.318 5.239 -1.145 1.00 1.24 C ATOM 703 O ASP A 64 9.670 5.720 -2.224 1.00 72.24 O ATOM 704 CB ASP A 64 10.443 3.021 -1.364 1.00 55.53 C ATOM 705 CG ASP A 64 11.615 2.162 -0.928 1.00 65.12 C ATOM 706 OD1 ASP A 64 11.484 1.427 0.073 1.00 74.22 O ATOM 707 OD2 ASP A 64 12.672 2.213 -1.590 1.00 5.23 O ATOM 0 H ASP A 64 9.016 2.912 0.735 1.00 32.43 H new ATOM 0 HA ASP A 64 11.138 4.677 -0.172 1.00 33.25 H new ATOM 0 HB2 ASP A 64 9.546 2.404 -1.411 1.00 55.53 H new ATOM 0 HB3 ASP A 64 10.627 3.392 -2.372 1.00 55.53 H new ATOM 712 N PHE A 65 8.189 5.587 -0.532 1.00 11.35 N ATOM 713 CA PHE A 65 7.242 6.528 -1.128 1.00 34.51 C ATOM 714 C PHE A 65 7.895 7.892 -1.353 1.00 22.22 C ATOM 715 O PHE A 65 7.532 8.620 -2.280 1.00 65.44 O ATOM 716 CB PHE A 65 6.006 6.666 -0.232 1.00 51.15 C ATOM 717 CG PHE A 65 4.883 7.444 -0.857 1.00 5.34 C ATOM 718 CD1 PHE A 65 4.094 6.870 -1.841 1.00 15.32 C ATOM 719 CD2 PHE A 65 4.616 8.744 -0.461 1.00 62.21 C ATOM 720 CE1 PHE A 65 3.061 7.580 -2.420 1.00 24.03 C ATOM 721 CE2 PHE A 65 3.583 9.460 -1.038 1.00 52.51 C ATOM 722 CZ PHE A 65 2.805 8.876 -2.018 1.00 34.15 C ATOM 0 H PHE A 65 7.906 5.230 0.381 1.00 11.35 H new ATOM 0 HA PHE A 65 6.934 6.139 -2.098 1.00 34.51 H new ATOM 0 HB2 PHE A 65 5.645 5.671 0.027 1.00 51.15 H new ATOM 0 HB3 PHE A 65 6.297 7.152 0.699 1.00 51.15 H new ATOM 0 HD1 PHE A 65 4.289 5.856 -2.158 1.00 15.32 H new ATOM 0 HD2 PHE A 65 5.221 9.204 0.307 1.00 62.21 H new ATOM 0 HE1 PHE A 65 2.454 7.122 -3.187 1.00 24.03 H new ATOM 0 HE2 PHE A 65 3.385 10.474 -0.723 1.00 52.51 H new ATOM 0 HZ PHE A 65 1.997 9.432 -2.470 1.00 34.15 H new ATOM 732 N THR A 66 8.876 8.212 -0.514 1.00 0.35 N ATOM 733 CA THR A 66 9.599 9.474 -0.605 1.00 50.31 C ATOM 734 C THR A 66 10.264 9.629 -1.971 1.00 14.13 C ATOM 735 O THR A 66 10.240 10.705 -2.571 1.00 63.14 O ATOM 736 CB THR A 66 10.686 9.558 0.482 1.00 14.25 C ATOM 737 OG1 THR A 66 10.174 9.043 1.717 1.00 22.45 O ATOM 738 CG2 THR A 66 11.152 10.994 0.683 1.00 61.03 C ATOM 0 H THR A 66 9.190 7.606 0.244 1.00 0.35 H new ATOM 0 HA THR A 66 8.872 10.274 -0.463 1.00 50.31 H new ATOM 0 HB THR A 66 11.539 8.962 0.158 1.00 14.25 H new ATOM 0 HG1 THR A 66 10.868 9.096 2.406 1.00 22.45 H new ATOM 0 HG21 THR A 66 11.920 11.023 1.456 1.00 61.03 H new ATOM 0 HG22 THR A 66 11.563 11.377 -0.251 1.00 61.03 H new ATOM 0 HG23 THR A 66 10.307 11.611 0.988 1.00 61.03 H new ATOM 746 N ALA A 67 10.840 8.539 -2.463 1.00 55.24 N ATOM 747 CA ALA A 67 11.584 8.571 -3.712 1.00 44.42 C ATOM 748 C ALA A 67 10.649 8.612 -4.915 1.00 22.42 C ATOM 749 O ALA A 67 10.955 9.249 -5.918 1.00 31.54 O ATOM 750 CB ALA A 67 12.519 7.374 -3.801 1.00 12.12 C ATOM 0 H ALA A 67 10.805 7.623 -2.015 1.00 55.24 H new ATOM 0 HA ALA A 67 12.180 9.484 -3.725 1.00 44.42 H new ATOM 0 HB1 ALA A 67 13.069 7.411 -4.741 1.00 12.12 H new ATOM 0 HB2 ALA A 67 13.222 7.398 -2.968 1.00 12.12 H new ATOM 0 HB3 ALA A 67 11.937 6.454 -3.758 1.00 12.12 H new ATOM 756 N ALA A 68 9.502 7.950 -4.799 1.00 72.51 N ATOM 757 CA ALA A 68 8.527 7.896 -5.886 1.00 25.34 C ATOM 758 C ALA A 68 8.121 9.297 -6.334 1.00 12.35 C ATOM 759 O ALA A 68 8.255 9.649 -7.507 1.00 14.22 O ATOM 760 CB ALA A 68 7.305 7.113 -5.448 1.00 54.13 C ATOM 0 H ALA A 68 9.223 7.441 -3.960 1.00 72.51 H new ATOM 0 HA ALA A 68 8.991 7.393 -6.734 1.00 25.34 H new ATOM 0 HB1 ALA A 68 6.584 7.078 -6.264 1.00 54.13 H new ATOM 0 HB2 ALA A 68 7.600 6.098 -5.180 1.00 54.13 H new ATOM 0 HB3 ALA A 68 6.852 7.599 -4.584 1.00 54.13 H new ATOM 766 N VAL A 69 7.647 10.099 -5.389 1.00 2.25 N ATOM 767 CA VAL A 69 7.227 11.465 -5.686 1.00 74.34 C ATOM 768 C VAL A 69 8.430 12.318 -6.093 1.00 42.22 C ATOM 769 O VAL A 69 8.308 13.253 -6.886 1.00 43.43 O ATOM 770 CB VAL A 69 6.528 12.108 -4.468 1.00 61.12 C ATOM 771 CG1 VAL A 69 5.978 13.486 -4.816 1.00 42.01 C ATOM 772 CG2 VAL A 69 5.420 11.203 -3.948 1.00 23.10 C ATOM 0 H VAL A 69 7.543 9.829 -4.411 1.00 2.25 H new ATOM 0 HA VAL A 69 6.519 11.422 -6.513 1.00 74.34 H new ATOM 0 HB VAL A 69 7.271 12.232 -3.680 1.00 61.12 H new ATOM 0 HG11 VAL A 69 5.491 13.915 -3.940 1.00 42.01 H new ATOM 0 HG12 VAL A 69 6.795 14.135 -5.132 1.00 42.01 H new ATOM 0 HG13 VAL A 69 5.254 13.395 -5.625 1.00 42.01 H new ATOM 0 HG21 VAL A 69 4.939 11.673 -3.090 1.00 23.10 H new ATOM 0 HG22 VAL A 69 4.682 11.042 -4.734 1.00 23.10 H new ATOM 0 HG23 VAL A 69 5.844 10.245 -3.647 1.00 23.10 H new ATOM 782 N TYR A 70 9.593 11.962 -5.565 1.00 63.21 N ATOM 783 CA TYR A 70 10.820 12.702 -5.818 1.00 14.34 C ATOM 784 C TYR A 70 11.238 12.574 -7.284 1.00 70.12 C ATOM 785 O TYR A 70 11.604 13.562 -7.921 1.00 23.32 O ATOM 786 CB TYR A 70 11.929 12.173 -4.906 1.00 42.01 C ATOM 787 CG TYR A 70 13.057 13.148 -4.658 1.00 74.41 C ATOM 788 CD1 TYR A 70 14.116 13.268 -5.547 1.00 32.32 C ATOM 789 CD2 TYR A 70 13.063 13.942 -3.520 1.00 40.44 C ATOM 790 CE1 TYR A 70 15.148 14.155 -5.308 1.00 55.04 C ATOM 791 CE2 TYR A 70 14.089 14.832 -3.276 1.00 11.30 C ATOM 792 CZ TYR A 70 15.128 14.934 -4.172 1.00 20.41 C ATOM 793 OH TYR A 70 16.158 15.812 -3.923 1.00 34.10 O ATOM 0 H TYR A 70 9.712 11.156 -4.952 1.00 63.21 H new ATOM 0 HA TYR A 70 10.646 13.757 -5.606 1.00 14.34 H new ATOM 0 HB2 TYR A 70 11.491 11.893 -3.948 1.00 42.01 H new ATOM 0 HB3 TYR A 70 12.341 11.265 -5.346 1.00 42.01 H new ATOM 0 HD1 TYR A 70 14.134 12.659 -6.439 1.00 32.32 H new ATOM 0 HD2 TYR A 70 12.251 13.862 -2.813 1.00 40.44 H new ATOM 0 HE1 TYR A 70 15.966 14.237 -6.008 1.00 55.04 H new ATOM 0 HE2 TYR A 70 14.076 15.445 -2.387 1.00 11.30 H new ATOM 0 HH TYR A 70 15.989 16.285 -3.082 1.00 34.10 H new ATOM 803 N TRP A 71 11.171 11.353 -7.816 1.00 64.55 N ATOM 804 CA TRP A 71 11.588 11.096 -9.193 1.00 24.22 C ATOM 805 C TRP A 71 10.577 11.657 -10.191 1.00 23.13 C ATOM 806 O TRP A 71 10.948 12.341 -11.145 1.00 2.51 O ATOM 807 CB TRP A 71 11.767 9.592 -9.449 1.00 1.45 C ATOM 808 CG TRP A 71 12.727 8.910 -8.515 1.00 1.15 C ATOM 809 CD1 TRP A 71 12.582 7.667 -7.972 1.00 1.35 C ATOM 810 CD2 TRP A 71 13.969 9.424 -8.012 1.00 12.45 C ATOM 811 NE1 TRP A 71 13.652 7.375 -7.162 1.00 20.32 N ATOM 812 CE2 TRP A 71 14.517 8.437 -7.170 1.00 24.04 C ATOM 813 CE3 TRP A 71 14.673 10.620 -8.192 1.00 24.40 C ATOM 814 CZ2 TRP A 71 15.729 8.611 -6.507 1.00 31.42 C ATOM 815 CZ3 TRP A 71 15.876 10.791 -7.535 1.00 54.32 C ATOM 816 CH2 TRP A 71 16.394 9.791 -6.703 1.00 22.02 C ATOM 0 H TRP A 71 10.833 10.530 -7.316 1.00 64.55 H new ATOM 0 HA TRP A 71 12.545 11.598 -9.334 1.00 24.22 H new ATOM 0 HB2 TRP A 71 10.795 9.105 -9.370 1.00 1.45 H new ATOM 0 HB3 TRP A 71 12.113 9.449 -10.473 1.00 1.45 H new ATOM 0 HD1 TRP A 71 11.746 7.007 -8.153 1.00 1.35 H new ATOM 0 HE1 TRP A 71 13.781 6.509 -6.640 1.00 20.32 H new ATOM 0 HE3 TRP A 71 14.282 11.396 -8.834 1.00 24.40 H new ATOM 0 HZ2 TRP A 71 16.130 7.843 -5.862 1.00 31.42 H new ATOM 0 HZ3 TRP A 71 16.426 11.711 -7.665 1.00 54.32 H new ATOM 0 HH2 TRP A 71 17.338 9.954 -6.205 1.00 22.02 H new ATOM 827 N ILE A 72 9.298 11.388 -9.948 1.00 73.25 N ATOM 828 CA ILE A 72 8.234 11.732 -10.899 1.00 41.44 C ATOM 829 C ILE A 72 8.002 13.245 -10.961 1.00 63.45 C ATOM 830 O ILE A 72 7.289 13.747 -11.829 1.00 22.44 O ATOM 831 CB ILE A 72 6.916 10.998 -10.539 1.00 60.03 C ATOM 832 CG1 ILE A 72 7.181 9.499 -10.372 1.00 61.41 C ATOM 833 CG2 ILE A 72 5.845 11.222 -11.600 1.00 72.14 C ATOM 834 CD1 ILE A 72 7.869 8.866 -11.562 1.00 3.11 C ATOM 0 H ILE A 72 8.967 10.931 -9.098 1.00 73.25 H new ATOM 0 HA ILE A 72 8.559 11.403 -11.886 1.00 41.44 H new ATOM 0 HB ILE A 72 6.549 11.410 -9.599 1.00 60.03 H new ATOM 0 HG12 ILE A 72 7.794 9.344 -9.484 1.00 61.41 H new ATOM 0 HG13 ILE A 72 6.234 8.989 -10.198 1.00 61.41 H new ATOM 0 HG21 ILE A 72 4.935 10.694 -11.316 1.00 72.14 H new ATOM 0 HG22 ILE A 72 5.634 12.288 -11.685 1.00 72.14 H new ATOM 0 HG23 ILE A 72 6.199 10.845 -12.559 1.00 72.14 H new ATOM 0 HD11 ILE A 72 8.023 7.804 -11.371 1.00 3.11 H new ATOM 0 HD12 ILE A 72 7.247 8.988 -12.449 1.00 3.11 H new ATOM 0 HD13 ILE A 72 8.832 9.349 -11.725 1.00 3.11 H new ATOM 846 N LYS A 73 8.637 13.973 -10.054 1.00 40.14 N ATOM 847 CA LYS A 73 8.558 15.430 -10.038 1.00 62.31 C ATOM 848 C LYS A 73 9.144 16.016 -11.327 1.00 23.34 C ATOM 849 O LYS A 73 8.792 17.125 -11.735 1.00 12.52 O ATOM 850 CB LYS A 73 9.303 15.974 -8.813 1.00 61.43 C ATOM 851 CG LYS A 73 9.176 17.479 -8.615 1.00 52.23 C ATOM 852 CD LYS A 73 9.894 17.929 -7.353 1.00 0.13 C ATOM 853 CE LYS A 73 9.284 17.296 -6.111 1.00 1.15 C ATOM 854 NZ LYS A 73 10.142 17.489 -4.916 1.00 13.20 N ATOM 0 H LYS A 73 9.217 13.577 -9.314 1.00 40.14 H new ATOM 0 HA LYS A 73 7.511 15.727 -9.978 1.00 62.31 H new ATOM 0 HB2 LYS A 73 8.929 15.470 -7.922 1.00 61.43 H new ATOM 0 HB3 LYS A 73 10.359 15.720 -8.903 1.00 61.43 H new ATOM 0 HG2 LYS A 73 9.592 17.999 -9.478 1.00 52.23 H new ATOM 0 HG3 LYS A 73 8.123 17.753 -8.555 1.00 52.23 H new ATOM 0 HD2 LYS A 73 10.949 17.663 -7.418 1.00 0.13 H new ATOM 0 HD3 LYS A 73 9.844 19.015 -7.272 1.00 0.13 H new ATOM 0 HE2 LYS A 73 8.301 17.730 -5.927 1.00 1.15 H new ATOM 0 HE3 LYS A 73 9.134 16.230 -6.283 1.00 1.15 H new ATOM 0 HZ1 LYS A 73 9.693 17.044 -4.090 1.00 13.20 H new ATOM 0 HZ2 LYS A 73 11.071 17.052 -5.082 1.00 13.20 H new ATOM 0 HZ3 LYS A 73 10.264 18.506 -4.737 1.00 13.20 H new ATOM 868 N THR A 74 10.020 15.251 -11.977 1.00 73.50 N ATOM 869 CA THR A 74 10.651 15.689 -13.217 1.00 33.11 C ATOM 870 C THR A 74 9.730 15.465 -14.417 1.00 32.21 C ATOM 871 O THR A 74 9.951 16.012 -15.498 1.00 53.53 O ATOM 872 CB THR A 74 11.981 14.947 -13.453 1.00 40.55 C ATOM 873 OG1 THR A 74 11.764 13.529 -13.411 1.00 32.42 O ATOM 874 CG2 THR A 74 13.016 15.342 -12.408 1.00 35.33 C ATOM 0 H THR A 74 10.308 14.324 -11.663 1.00 73.50 H new ATOM 0 HA THR A 74 10.849 16.756 -13.116 1.00 33.11 H new ATOM 0 HB THR A 74 12.360 15.227 -14.436 1.00 40.55 H new ATOM 0 HG1 THR A 74 11.740 13.229 -12.478 1.00 32.42 H new ATOM 0 HG21 THR A 74 13.946 14.805 -12.596 1.00 35.33 H new ATOM 0 HG22 THR A 74 13.199 16.415 -12.464 1.00 35.33 H new ATOM 0 HG23 THR A 74 12.645 15.089 -11.415 1.00 35.33 H new ATOM 882 N TYR A 75 8.693 14.660 -14.224 1.00 74.04 N ATOM 883 CA TYR A 75 7.747 14.371 -15.290 1.00 42.02 C ATOM 884 C TYR A 75 6.509 15.242 -15.157 1.00 50.41 C ATOM 885 O TYR A 75 5.687 15.046 -14.262 1.00 24.31 O ATOM 886 CB TYR A 75 7.361 12.892 -15.290 1.00 75.33 C ATOM 887 CG TYR A 75 8.450 11.992 -15.831 1.00 44.13 C ATOM 888 CD1 TYR A 75 8.534 11.724 -17.192 1.00 44.42 C ATOM 889 CD2 TYR A 75 9.397 11.421 -14.989 1.00 12.42 C ATOM 890 CE1 TYR A 75 9.528 10.910 -17.699 1.00 23.14 C ATOM 891 CE2 TYR A 75 10.395 10.608 -15.491 1.00 34.12 C ATOM 892 CZ TYR A 75 10.456 10.357 -16.846 1.00 23.24 C ATOM 893 OH TYR A 75 11.448 9.548 -17.351 1.00 64.12 O ATOM 0 H TYR A 75 8.487 14.197 -13.339 1.00 74.04 H new ATOM 0 HA TYR A 75 8.230 14.598 -16.241 1.00 42.02 H new ATOM 0 HB2 TYR A 75 7.118 12.586 -14.272 1.00 75.33 H new ATOM 0 HB3 TYR A 75 6.459 12.759 -15.887 1.00 75.33 H new ATOM 0 HD1 TYR A 75 7.810 12.160 -17.865 1.00 44.42 H new ATOM 0 HD2 TYR A 75 9.352 11.616 -13.928 1.00 12.42 H new ATOM 0 HE1 TYR A 75 9.577 10.709 -18.759 1.00 23.14 H new ATOM 0 HE2 TYR A 75 11.124 10.171 -14.825 1.00 34.12 H new ATOM 0 HH TYR A 75 11.166 8.611 -17.296 1.00 64.12 H new ATOM 903 N GLN A 76 6.394 16.212 -16.047 1.00 24.52 N ATOM 904 CA GLN A 76 5.284 17.147 -16.032 1.00 42.11 C ATOM 905 C GLN A 76 4.741 17.319 -17.443 1.00 12.12 C ATOM 906 O GLN A 76 5.344 18.086 -18.221 1.00 11.50 O ATOM 907 CB GLN A 76 5.737 18.502 -15.478 1.00 53.22 C ATOM 908 CG GLN A 76 6.323 18.431 -14.077 1.00 32.11 C ATOM 909 CD GLN A 76 6.931 19.746 -13.636 1.00 73.10 C ATOM 910 OE1 GLN A 76 6.494 20.820 -14.054 1.00 33.04 O ATOM 911 NE2 GLN A 76 7.944 19.675 -12.788 1.00 0.40 N ATOM 912 OXT GLN A 76 3.725 16.678 -17.778 1.00 0.00 O ATOM 0 H GLN A 76 7.065 16.373 -16.798 1.00 24.52 H new ATOM 0 HA GLN A 76 4.498 16.752 -15.388 1.00 42.11 H new ATOM 0 HB2 GLN A 76 6.481 18.928 -16.151 1.00 53.22 H new ATOM 0 HB3 GLN A 76 4.886 19.183 -15.471 1.00 53.22 H new ATOM 0 HG2 GLN A 76 5.542 18.142 -13.374 1.00 32.11 H new ATOM 0 HG3 GLN A 76 7.085 17.653 -14.044 1.00 32.11 H new ATOM 0 HE21 GLN A 76 8.276 18.766 -12.465 1.00 0.40 H new ATOM 0 HE22 GLN A 76 8.393 20.529 -12.457 1.00 0.40 H new TER 921 GLN A 76