USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=12 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 19 LYS NZ :NH3+ -143:sc= 0.832 (180deg=0) USER MOD Set 1.2: A 47 ASN : amide:sc= 0.656 K(o=1.5,f=-4.4) USER MOD Single : A 21 LYS NZ :NH3+ 150:sc= 0.00172 (180deg=-1.11!) USER MOD Single : A 25 LYS NZ :NH3+ 168:sc=-0.00789 (180deg=-0.166) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 31 GLN : amide:sc= -0.106 K(o=-0.11,f=-0.71) USER MOD Single : A 33 ASN : amide:sc= -1.05 K(o=-1,f=-0.013) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= -2.2! K(o=-2.2!,f=0.69) USER MOD Single : A 43 ASN : amide:sc= -0.0186 X(o=-0.019,f=0) USER MOD Single : A 48 LYS NZ :NH3+ -145:sc= -1.78 (180deg=-3.87!) USER MOD Single : A 51 SER OG : rot -11:sc= 1.1 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 6:sc= -0.412 USER MOD Single : A 59 THR OG1 : rot -136:sc= 1.16 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 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 -28:sc= 0.292 USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 76 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 19 0.633 0.239 0.713 1.00 63.33 N ATOM 2 CA LYS A 19 1.694 0.343 -0.323 1.00 12.42 C ATOM 3 C LYS A 19 1.102 0.670 -1.691 1.00 32.05 C ATOM 4 O LYS A 19 1.784 0.560 -2.711 1.00 14.15 O ATOM 5 CB LYS A 19 2.486 -0.969 -0.410 1.00 2.42 C ATOM 6 CG LYS A 19 1.650 -2.171 -0.830 1.00 22.43 C ATOM 7 CD LYS A 19 2.051 -2.694 -2.205 1.00 44.42 C ATOM 8 CE LYS A 19 3.458 -3.266 -2.193 1.00 25.13 C ATOM 9 NZ LYS A 19 3.854 -3.818 -3.515 1.00 44.51 N ATOM 0 HA LYS A 19 2.362 1.153 -0.031 1.00 12.42 H new ATOM 0 HB2 LYS A 19 3.303 -0.842 -1.120 1.00 2.42 H new ATOM 0 HB3 LYS A 19 2.937 -1.174 0.561 1.00 2.42 H new ATOM 0 HG2 LYS A 19 1.762 -2.966 -0.093 1.00 22.43 H new ATOM 0 HG3 LYS A 19 0.596 -1.893 -0.841 1.00 22.43 H new ATOM 0 HD2 LYS A 19 1.347 -3.463 -2.523 1.00 44.42 H new ATOM 0 HD3 LYS A 19 1.991 -1.886 -2.935 1.00 44.42 H new ATOM 0 HE2 LYS A 19 4.162 -2.487 -1.902 1.00 25.13 H new ATOM 0 HE3 LYS A 19 3.522 -4.051 -1.440 1.00 25.13 H new ATOM 0 HZ1 LYS A 19 4.429 -4.673 -3.376 1.00 44.51 H new ATOM 0 HZ2 LYS A 19 3.002 -4.059 -4.060 1.00 44.51 H new ATOM 0 HZ3 LYS A 19 4.409 -3.109 -4.035 1.00 44.51 H new ATOM 25 N ASP A 20 -0.160 1.077 -1.716 1.00 34.43 N ATOM 26 CA ASP A 20 -0.832 1.394 -2.967 1.00 15.21 C ATOM 27 C ASP A 20 -1.360 2.823 -2.946 1.00 72.23 C ATOM 28 O ASP A 20 -2.272 3.155 -2.194 1.00 54.52 O ATOM 29 CB ASP A 20 -1.973 0.399 -3.252 1.00 62.52 C ATOM 30 CG ASP A 20 -2.959 0.258 -2.101 1.00 20.14 C ATOM 31 OD1 ASP A 20 -2.708 -0.566 -1.194 1.00 60.32 O ATOM 32 OD2 ASP A 20 -3.994 0.954 -2.099 1.00 72.33 O ATOM 0 H ASP A 20 -0.738 1.195 -0.884 1.00 34.43 H new ATOM 0 HA ASP A 20 -0.101 1.307 -3.771 1.00 15.21 H new ATOM 0 HB2 ASP A 20 -2.511 0.722 -4.143 1.00 62.52 H new ATOM 0 HB3 ASP A 20 -1.545 -0.578 -3.475 1.00 62.52 H new ATOM 37 N LYS A 21 -0.750 3.679 -3.751 1.00 35.01 N ATOM 38 CA LYS A 21 -1.197 5.059 -3.872 1.00 54.53 C ATOM 39 C LYS A 21 -1.216 5.499 -5.320 1.00 54.45 C ATOM 40 O LYS A 21 -0.401 5.062 -6.133 1.00 63.32 O ATOM 41 CB LYS A 21 -0.319 6.017 -3.058 1.00 21.50 C ATOM 42 CG LYS A 21 -0.660 6.047 -1.576 1.00 0.23 C ATOM 43 CD LYS A 21 -2.080 6.550 -1.323 1.00 34.12 C ATOM 44 CE LYS A 21 -2.188 8.073 -1.381 1.00 34.45 C ATOM 45 NZ LYS A 21 -2.211 8.610 -2.775 1.00 22.13 N ATOM 0 H LYS A 21 0.056 3.443 -4.330 1.00 35.01 H new ATOM 0 HA LYS A 21 -2.210 5.097 -3.472 1.00 54.53 H new ATOM 0 HB2 LYS A 21 0.725 5.728 -3.176 1.00 21.50 H new ATOM 0 HB3 LYS A 21 -0.419 7.023 -3.466 1.00 21.50 H new ATOM 0 HG2 LYS A 21 -0.551 5.046 -1.159 1.00 0.23 H new ATOM 0 HG3 LYS A 21 0.050 6.689 -1.054 1.00 0.23 H new ATOM 0 HD2 LYS A 21 -2.752 6.114 -2.062 1.00 34.12 H new ATOM 0 HD3 LYS A 21 -2.414 6.204 -0.345 1.00 34.12 H new ATOM 0 HE2 LYS A 21 -3.095 8.386 -0.863 1.00 34.45 H new ATOM 0 HE3 LYS A 21 -1.347 8.511 -0.844 1.00 34.45 H new ATOM 0 HZ1 LYS A 21 -2.765 9.490 -2.799 1.00 22.13 H new ATOM 0 HZ2 LYS A 21 -1.239 8.804 -3.088 1.00 22.13 H new ATOM 0 HZ3 LYS A 21 -2.646 7.910 -3.410 1.00 22.13 H new ATOM 59 N ASP A 22 -2.166 6.359 -5.628 1.00 64.14 N ATOM 60 CA ASP A 22 -2.290 6.942 -6.948 1.00 73.31 C ATOM 61 C ASP A 22 -1.158 7.929 -7.205 1.00 51.30 C ATOM 62 O ASP A 22 -1.083 8.993 -6.587 1.00 40.24 O ATOM 63 CB ASP A 22 -3.658 7.625 -7.093 1.00 34.34 C ATOM 64 CG ASP A 22 -3.967 8.578 -5.950 1.00 3.03 C ATOM 65 OD1 ASP A 22 -4.007 8.124 -4.779 1.00 42.24 O ATOM 66 OD2 ASP A 22 -4.165 9.783 -6.209 1.00 44.22 O ATOM 0 H ASP A 22 -2.876 6.674 -4.967 1.00 64.14 H new ATOM 0 HA ASP A 22 -2.219 6.149 -7.693 1.00 73.31 H new ATOM 0 HB2 ASP A 22 -3.687 8.173 -8.035 1.00 34.34 H new ATOM 0 HB3 ASP A 22 -4.435 6.863 -7.144 1.00 34.34 H new ATOM 71 N LEU A 23 -0.248 7.540 -8.084 1.00 64.21 N ATOM 72 CA LEU A 23 0.847 8.411 -8.486 1.00 34.45 C ATOM 73 C LEU A 23 0.457 9.169 -9.748 1.00 31.14 C ATOM 74 O LEU A 23 0.933 10.275 -10.002 1.00 44.44 O ATOM 75 CB LEU A 23 2.117 7.593 -8.752 1.00 24.12 C ATOM 76 CG LEU A 23 3.407 8.412 -8.877 1.00 72.31 C ATOM 77 CD1 LEU A 23 3.756 9.074 -7.553 1.00 10.00 C ATOM 78 CD2 LEU A 23 4.557 7.534 -9.348 1.00 31.24 C ATOM 0 H LEU A 23 -0.246 6.625 -8.534 1.00 64.21 H new ATOM 0 HA LEU A 23 1.047 9.116 -7.679 1.00 34.45 H new ATOM 0 HB2 LEU A 23 2.241 6.871 -7.945 1.00 24.12 H new ATOM 0 HB3 LEU A 23 1.977 7.023 -9.670 1.00 24.12 H new ATOM 0 HG LEU A 23 3.241 9.193 -9.619 1.00 72.31 H new ATOM 0 HD11 LEU A 23 4.675 9.650 -7.665 1.00 10.00 H new ATOM 0 HD12 LEU A 23 2.946 9.739 -7.254 1.00 10.00 H new ATOM 0 HD13 LEU A 23 3.898 8.309 -6.790 1.00 10.00 H new ATOM 0 HD21 LEU A 23 5.463 8.134 -9.430 1.00 31.24 H new ATOM 0 HD22 LEU A 23 4.718 6.730 -8.630 1.00 31.24 H new ATOM 0 HD23 LEU A 23 4.314 7.108 -10.322 1.00 31.24 H new ATOM 90 N LEU A 24 -0.421 8.557 -10.531 1.00 22.44 N ATOM 91 CA LEU A 24 -0.848 9.111 -11.805 1.00 2.22 C ATOM 92 C LEU A 24 -2.350 8.924 -11.963 1.00 72.14 C ATOM 93 O LEU A 24 -2.982 8.256 -11.145 1.00 63.32 O ATOM 94 CB LEU A 24 -0.122 8.400 -12.954 1.00 64.34 C ATOM 95 CG LEU A 24 1.405 8.472 -12.919 1.00 15.24 C ATOM 96 CD1 LEU A 24 2.000 7.522 -13.945 1.00 63.12 C ATOM 97 CD2 LEU A 24 1.885 9.896 -13.168 1.00 22.30 C ATOM 0 H LEU A 24 -0.856 7.664 -10.300 1.00 22.44 H new ATOM 0 HA LEU A 24 -0.607 10.174 -11.831 1.00 2.22 H new ATOM 0 HB2 LEU A 24 -0.418 7.351 -12.952 1.00 64.34 H new ATOM 0 HB3 LEU A 24 -0.466 8.827 -13.896 1.00 64.34 H new ATOM 0 HG LEU A 24 1.741 8.170 -11.927 1.00 15.24 H new ATOM 0 HD11 LEU A 24 3.088 7.583 -13.910 1.00 63.12 H new ATOM 0 HD12 LEU A 24 1.686 6.502 -13.722 1.00 63.12 H new ATOM 0 HD13 LEU A 24 1.653 7.798 -14.941 1.00 63.12 H new ATOM 0 HD21 LEU A 24 2.974 9.923 -13.139 1.00 22.30 H new ATOM 0 HD22 LEU A 24 1.540 10.230 -14.146 1.00 22.30 H new ATOM 0 HD23 LEU A 24 1.485 10.555 -12.397 1.00 22.30 H new ATOM 109 N LYS A 25 -2.923 9.517 -12.999 1.00 10.03 N ATOM 110 CA LYS A 25 -4.333 9.313 -13.302 1.00 13.43 C ATOM 111 C LYS A 25 -4.536 9.132 -14.799 1.00 13.23 C ATOM 112 O LYS A 25 -4.307 10.052 -15.579 1.00 43.01 O ATOM 113 CB LYS A 25 -5.180 10.494 -12.814 1.00 74.43 C ATOM 114 CG LYS A 25 -5.268 10.620 -11.301 1.00 44.05 C ATOM 115 CD LYS A 25 -5.918 9.396 -10.677 1.00 62.35 C ATOM 116 CE LYS A 25 -6.096 9.562 -9.178 1.00 72.21 C ATOM 117 NZ LYS A 25 -7.081 10.627 -8.846 1.00 55.20 N ATOM 0 H LYS A 25 -2.437 10.141 -13.642 1.00 10.03 H new ATOM 0 HA LYS A 25 -4.654 8.411 -12.781 1.00 13.43 H new ATOM 0 HB2 LYS A 25 -4.764 11.416 -13.220 1.00 74.43 H new ATOM 0 HB3 LYS A 25 -6.188 10.394 -13.218 1.00 74.43 H new ATOM 0 HG2 LYS A 25 -4.268 10.753 -10.887 1.00 44.05 H new ATOM 0 HG3 LYS A 25 -5.842 11.510 -11.042 1.00 44.05 H new ATOM 0 HD2 LYS A 25 -6.888 9.221 -11.142 1.00 62.35 H new ATOM 0 HD3 LYS A 25 -5.306 8.516 -10.876 1.00 62.35 H new ATOM 0 HE2 LYS A 25 -6.425 8.617 -8.746 1.00 72.21 H new ATOM 0 HE3 LYS A 25 -5.135 9.803 -8.724 1.00 72.21 H new ATOM 0 HZ1 LYS A 25 -7.325 10.572 -7.836 1.00 55.20 H new ATOM 0 HZ2 LYS A 25 -6.668 11.559 -9.052 1.00 55.20 H new ATOM 0 HZ3 LYS A 25 -7.940 10.495 -9.417 1.00 55.20 H new ATOM 131 N GLY A 26 -4.971 7.941 -15.188 1.00 50.43 N ATOM 132 CA GLY A 26 -5.305 7.675 -16.576 1.00 25.42 C ATOM 133 C GLY A 26 -4.114 7.745 -17.519 1.00 24.54 C ATOM 134 O GLY A 26 -4.277 8.076 -18.691 1.00 14.03 O ATOM 0 H GLY A 26 -5.100 7.147 -14.561 1.00 50.43 H new ATOM 0 HA2 GLY A 26 -5.756 6.685 -16.648 1.00 25.42 H new ATOM 0 HA3 GLY A 26 -6.058 8.393 -16.903 1.00 25.42 H new ATOM 138 N LEU A 27 -2.919 7.454 -17.022 1.00 75.12 N ATOM 139 CA LEU A 27 -1.750 7.369 -17.890 1.00 74.31 C ATOM 140 C LEU A 27 -1.558 5.933 -18.341 1.00 21.10 C ATOM 141 O LEU A 27 -1.237 5.064 -17.536 1.00 73.21 O ATOM 142 CB LEU A 27 -0.477 7.874 -17.194 1.00 43.14 C ATOM 143 CG LEU A 27 -0.250 9.390 -17.234 1.00 51.15 C ATOM 144 CD1 LEU A 27 -1.216 10.114 -16.312 1.00 65.43 C ATOM 145 CD2 LEU A 27 1.189 9.720 -16.868 1.00 53.12 C ATOM 0 H LEU A 27 -2.734 7.275 -16.035 1.00 75.12 H new ATOM 0 HA LEU A 27 -1.927 8.012 -18.753 1.00 74.31 H new ATOM 0 HB2 LEU A 27 -0.506 7.558 -16.151 1.00 43.14 H new ATOM 0 HB3 LEU A 27 0.383 7.385 -17.652 1.00 43.14 H new ATOM 0 HG LEU A 27 -0.439 9.733 -18.251 1.00 51.15 H new ATOM 0 HD11 LEU A 27 -1.031 11.187 -16.361 1.00 65.43 H new ATOM 0 HD12 LEU A 27 -2.240 9.907 -16.623 1.00 65.43 H new ATOM 0 HD13 LEU A 27 -1.071 9.768 -15.289 1.00 65.43 H new ATOM 0 HD21 LEU A 27 1.334 10.800 -16.901 1.00 53.12 H new ATOM 0 HD22 LEU A 27 1.401 9.356 -15.863 1.00 53.12 H new ATOM 0 HD23 LEU A 27 1.864 9.241 -17.578 1.00 53.12 H new ATOM 157 N ASP A 28 -1.767 5.684 -19.628 1.00 74.34 N ATOM 158 CA ASP A 28 -1.697 4.331 -20.161 1.00 33.45 C ATOM 159 C ASP A 28 -0.245 3.850 -20.208 1.00 13.00 C ATOM 160 O ASP A 28 0.674 4.602 -19.891 1.00 51.32 O ATOM 161 CB ASP A 28 -2.331 4.267 -21.552 1.00 45.21 C ATOM 162 CG ASP A 28 -2.797 2.866 -21.900 1.00 34.42 C ATOM 163 OD1 ASP A 28 -1.984 2.073 -22.413 1.00 3.12 O ATOM 164 OD2 ASP A 28 -3.979 2.550 -21.642 1.00 50.11 O ATOM 0 H ASP A 28 -1.986 6.401 -20.320 1.00 74.34 H new ATOM 0 HA ASP A 28 -2.258 3.670 -19.500 1.00 33.45 H new ATOM 0 HB2 ASP A 28 -3.178 4.952 -21.596 1.00 45.21 H new ATOM 0 HB3 ASP A 28 -1.609 4.604 -22.296 1.00 45.21 H new ATOM 169 N GLN A 29 -0.048 2.611 -20.638 1.00 74.12 N ATOM 170 CA GLN A 29 1.249 1.946 -20.558 1.00 44.10 C ATOM 171 C GLN A 29 2.337 2.712 -21.316 1.00 33.43 C ATOM 172 O GLN A 29 3.486 2.769 -20.876 1.00 32.34 O ATOM 173 CB GLN A 29 1.127 0.520 -21.099 1.00 75.04 C ATOM 174 CG GLN A 29 2.418 -0.276 -21.042 1.00 55.12 C ATOM 175 CD GLN A 29 2.228 -1.719 -21.464 1.00 30.52 C ATOM 176 OE1 GLN A 29 1.165 -2.304 -21.259 1.00 11.42 O ATOM 177 NE2 GLN A 29 3.254 -2.298 -22.064 1.00 33.35 N ATOM 0 H GLN A 29 -0.782 2.037 -21.053 1.00 74.12 H new ATOM 0 HA GLN A 29 1.548 1.918 -19.510 1.00 44.10 H new ATOM 0 HB2 GLN A 29 0.361 -0.008 -20.531 1.00 75.04 H new ATOM 0 HB3 GLN A 29 0.784 0.563 -22.133 1.00 75.04 H new ATOM 0 HG2 GLN A 29 3.160 0.194 -21.688 1.00 55.12 H new ATOM 0 HG3 GLN A 29 2.815 -0.247 -20.027 1.00 55.12 H new ATOM 0 HE21 GLN A 29 4.118 -1.776 -22.214 1.00 33.35 H new ATOM 0 HE22 GLN A 29 3.182 -3.266 -22.377 1.00 33.35 H new ATOM 186 N GLU A 30 1.970 3.314 -22.442 1.00 13.03 N ATOM 187 CA GLU A 30 2.928 4.061 -23.253 1.00 44.43 C ATOM 188 C GLU A 30 3.440 5.289 -22.498 1.00 33.21 C ATOM 189 O GLU A 30 4.619 5.631 -22.574 1.00 0.35 O ATOM 190 CB GLU A 30 2.291 4.479 -24.582 1.00 74.13 C ATOM 191 CG GLU A 30 1.828 3.306 -25.430 1.00 53.23 C ATOM 192 CD GLU A 30 2.956 2.358 -25.784 1.00 23.32 C ATOM 193 OE1 GLU A 30 3.644 2.597 -26.795 1.00 64.15 O ATOM 194 OE2 GLU A 30 3.160 1.368 -25.049 1.00 3.52 O ATOM 0 H GLU A 30 1.020 3.300 -22.814 1.00 13.03 H new ATOM 0 HA GLU A 30 3.777 3.411 -23.462 1.00 44.43 H new ATOM 0 HB2 GLU A 30 1.439 5.128 -24.379 1.00 74.13 H new ATOM 0 HB3 GLU A 30 3.011 5.067 -25.152 1.00 74.13 H new ATOM 0 HG2 GLU A 30 1.054 2.758 -24.893 1.00 53.23 H new ATOM 0 HG3 GLU A 30 1.374 3.683 -26.347 1.00 53.23 H new ATOM 201 N GLN A 31 2.552 5.925 -21.744 1.00 11.13 N ATOM 202 CA GLN A 31 2.908 7.113 -20.975 1.00 5.30 C ATOM 203 C GLN A 31 3.530 6.720 -19.639 1.00 34.14 C ATOM 204 O GLN A 31 4.439 7.387 -19.142 1.00 1.00 O ATOM 205 CB GLN A 31 1.672 7.989 -20.745 1.00 3.35 C ATOM 206 CG GLN A 31 1.091 8.568 -22.026 1.00 72.42 C ATOM 207 CD GLN A 31 2.041 9.523 -22.722 1.00 64.44 C ATOM 208 OE1 GLN A 31 2.849 10.201 -22.082 1.00 54.35 O ATOM 209 NE2 GLN A 31 1.957 9.573 -24.038 1.00 3.43 N ATOM 0 H GLN A 31 1.578 5.638 -21.648 1.00 11.13 H new ATOM 0 HA GLN A 31 3.642 7.684 -21.545 1.00 5.30 H new ATOM 0 HB2 GLN A 31 0.906 7.398 -20.243 1.00 3.35 H new ATOM 0 HB3 GLN A 31 1.936 8.806 -20.073 1.00 3.35 H new ATOM 0 HG2 GLN A 31 0.839 7.754 -22.706 1.00 72.42 H new ATOM 0 HG3 GLN A 31 0.162 9.090 -21.795 1.00 72.42 H new ATOM 0 HE21 GLN A 31 1.274 8.995 -24.528 1.00 3.43 H new ATOM 0 HE22 GLN A 31 2.575 10.190 -24.565 1.00 3.43 H new ATOM 218 N ALA A 32 3.043 5.621 -19.074 1.00 11.31 N ATOM 219 CA ALA A 32 3.552 5.112 -17.805 1.00 54.45 C ATOM 220 C ALA A 32 4.984 4.620 -17.951 1.00 0.31 C ATOM 221 O ALA A 32 5.713 4.504 -16.965 1.00 12.02 O ATOM 222 CB ALA A 32 2.663 3.995 -17.280 1.00 63.43 C ATOM 0 H ALA A 32 2.291 5.062 -19.478 1.00 11.31 H new ATOM 0 HA ALA A 32 3.543 5.932 -17.087 1.00 54.45 H new ATOM 0 HB1 ALA A 32 3.060 3.629 -16.333 1.00 63.43 H new ATOM 0 HB2 ALA A 32 1.653 4.375 -17.128 1.00 63.43 H new ATOM 0 HB3 ALA A 32 2.639 3.179 -18.003 1.00 63.43 H new ATOM 228 N ASN A 33 5.383 4.335 -19.189 1.00 14.12 N ATOM 229 CA ASN A 33 6.740 3.883 -19.477 1.00 41.42 C ATOM 230 C ASN A 33 7.756 4.945 -19.052 1.00 23.52 C ATOM 231 O ASN A 33 8.861 4.621 -18.630 1.00 13.23 O ATOM 232 CB ASN A 33 6.892 3.559 -20.968 1.00 31.14 C ATOM 233 CG ASN A 33 8.234 2.924 -21.312 1.00 3.11 C ATOM 234 OD1 ASN A 33 8.754 3.108 -22.413 1.00 71.35 O ATOM 235 ND2 ASN A 33 8.794 2.154 -20.388 1.00 33.35 N ATOM 0 H ASN A 33 4.783 4.410 -20.010 1.00 14.12 H new ATOM 0 HA ASN A 33 6.931 2.974 -18.907 1.00 41.42 H new ATOM 0 HB2 ASN A 33 6.091 2.885 -21.270 1.00 31.14 H new ATOM 0 HB3 ASN A 33 6.772 4.475 -21.546 1.00 31.14 H new ATOM 0 HD21 ASN A 33 9.683 1.692 -20.579 1.00 33.35 H new ATOM 0 HD22 ASN A 33 8.335 2.024 -19.486 1.00 33.35 H new ATOM 242 N GLU A 34 7.356 6.211 -19.138 1.00 65.33 N ATOM 243 CA GLU A 34 8.184 7.320 -18.673 1.00 71.54 C ATOM 244 C GLU A 34 8.425 7.214 -17.173 1.00 3.42 C ATOM 245 O GLU A 34 9.556 7.321 -16.696 1.00 15.22 O ATOM 246 CB GLU A 34 7.499 8.656 -18.974 1.00 24.02 C ATOM 247 CG GLU A 34 7.369 8.961 -20.453 1.00 1.34 C ATOM 248 CD GLU A 34 8.708 9.215 -21.106 1.00 12.45 C ATOM 249 OE1 GLU A 34 9.225 10.345 -20.985 1.00 41.21 O ATOM 250 OE2 GLU A 34 9.253 8.289 -21.736 1.00 44.20 O ATOM 0 H GLU A 34 6.457 6.495 -19.528 1.00 65.33 H new ATOM 0 HA GLU A 34 9.139 7.272 -19.197 1.00 71.54 H new ATOM 0 HB2 GLU A 34 6.506 8.653 -18.525 1.00 24.02 H new ATOM 0 HB3 GLU A 34 8.062 9.458 -18.496 1.00 24.02 H new ATOM 0 HG2 GLU A 34 6.876 8.126 -20.952 1.00 1.34 H new ATOM 0 HG3 GLU A 34 6.730 9.834 -20.587 1.00 1.34 H new ATOM 257 N VAL A 35 7.346 6.985 -16.440 1.00 41.44 N ATOM 258 CA VAL A 35 7.392 6.969 -14.989 1.00 52.13 C ATOM 259 C VAL A 35 8.074 5.708 -14.465 1.00 13.31 C ATOM 260 O VAL A 35 8.920 5.780 -13.578 1.00 3.22 O ATOM 261 CB VAL A 35 5.974 7.091 -14.394 1.00 21.13 C ATOM 262 CG1 VAL A 35 6.011 7.050 -12.874 1.00 54.22 C ATOM 263 CG2 VAL A 35 5.311 8.374 -14.879 1.00 34.24 C ATOM 0 H VAL A 35 6.421 6.806 -16.832 1.00 41.44 H new ATOM 0 HA VAL A 35 7.981 7.830 -14.673 1.00 52.13 H new ATOM 0 HB VAL A 35 5.386 6.239 -14.736 1.00 21.13 H new ATOM 0 HG11 VAL A 35 4.997 7.138 -12.483 1.00 54.22 H new ATOM 0 HG12 VAL A 35 6.446 6.106 -12.546 1.00 54.22 H new ATOM 0 HG13 VAL A 35 6.616 7.877 -12.502 1.00 54.22 H new ATOM 0 HG21 VAL A 35 4.311 8.450 -14.453 1.00 34.24 H new ATOM 0 HG22 VAL A 35 5.905 9.232 -14.565 1.00 34.24 H new ATOM 0 HG23 VAL A 35 5.242 8.359 -15.967 1.00 34.24 H new ATOM 273 N ILE A 36 7.724 4.555 -15.022 1.00 13.10 N ATOM 274 CA ILE A 36 8.328 3.304 -14.581 1.00 33.31 C ATOM 275 C ILE A 36 9.837 3.318 -14.853 1.00 52.30 C ATOM 276 O ILE A 36 10.616 2.739 -14.102 1.00 42.24 O ATOM 277 CB ILE A 36 7.669 2.065 -15.249 1.00 55.12 C ATOM 278 CG1 ILE A 36 8.137 0.775 -14.569 1.00 75.35 C ATOM 279 CG2 ILE A 36 7.968 2.014 -16.742 1.00 54.45 C ATOM 280 CD1 ILE A 36 7.598 0.598 -13.167 1.00 30.15 C ATOM 0 H ILE A 36 7.036 4.460 -15.769 1.00 13.10 H new ATOM 0 HA ILE A 36 8.156 3.221 -13.508 1.00 33.31 H new ATOM 0 HB ILE A 36 6.590 2.157 -15.125 1.00 55.12 H new ATOM 0 HG12 ILE A 36 7.832 -0.077 -15.177 1.00 75.35 H new ATOM 0 HG13 ILE A 36 9.226 0.768 -14.534 1.00 75.35 H new ATOM 0 HG21 ILE A 36 7.493 1.136 -17.178 1.00 54.45 H new ATOM 0 HG22 ILE A 36 7.580 2.913 -17.222 1.00 54.45 H new ATOM 0 HG23 ILE A 36 9.046 1.957 -16.896 1.00 54.45 H new ATOM 0 HD11 ILE A 36 7.972 -0.337 -12.749 1.00 30.15 H new ATOM 0 HD12 ILE A 36 7.925 1.430 -12.544 1.00 30.15 H new ATOM 0 HD13 ILE A 36 6.509 0.573 -13.196 1.00 30.15 H new ATOM 292 N ALA A 37 10.240 4.026 -15.908 1.00 11.13 N ATOM 293 CA ALA A 37 11.645 4.118 -16.282 1.00 53.35 C ATOM 294 C ALA A 37 12.452 4.880 -15.238 1.00 23.33 C ATOM 295 O ALA A 37 13.475 4.391 -14.765 1.00 53.21 O ATOM 296 CB ALA A 37 11.794 4.780 -17.642 1.00 32.43 C ATOM 0 H ALA A 37 9.608 4.545 -16.518 1.00 11.13 H new ATOM 0 HA ALA A 37 12.037 3.102 -16.337 1.00 53.35 H new ATOM 0 HB1 ALA A 37 12.850 4.840 -17.904 1.00 32.43 H new ATOM 0 HB2 ALA A 37 11.267 4.192 -18.393 1.00 32.43 H new ATOM 0 HB3 ALA A 37 11.372 5.784 -17.606 1.00 32.43 H new ATOM 302 N VAL A 38 11.983 6.070 -14.867 1.00 61.23 N ATOM 303 CA VAL A 38 12.710 6.904 -13.915 1.00 33.01 C ATOM 304 C VAL A 38 12.804 6.218 -12.548 1.00 60.32 C ATOM 305 O VAL A 38 13.804 6.354 -11.845 1.00 52.13 O ATOM 306 CB VAL A 38 12.082 8.321 -13.779 1.00 44.03 C ATOM 307 CG1 VAL A 38 10.670 8.267 -13.219 1.00 74.44 C ATOM 308 CG2 VAL A 38 12.960 9.226 -12.925 1.00 44.50 C ATOM 0 H VAL A 38 11.111 6.475 -15.208 1.00 61.23 H new ATOM 0 HA VAL A 38 13.718 7.034 -14.308 1.00 33.01 H new ATOM 0 HB VAL A 38 12.021 8.741 -14.783 1.00 44.03 H new ATOM 0 HG11 VAL A 38 10.271 9.278 -13.141 1.00 74.44 H new ATOM 0 HG12 VAL A 38 10.038 7.677 -13.883 1.00 74.44 H new ATOM 0 HG13 VAL A 38 10.688 7.807 -12.231 1.00 74.44 H new ATOM 0 HG21 VAL A 38 12.499 10.210 -12.845 1.00 44.50 H new ATOM 0 HG22 VAL A 38 13.068 8.794 -11.930 1.00 44.50 H new ATOM 0 HG23 VAL A 38 13.942 9.322 -13.388 1.00 44.50 H new ATOM 318 N LEU A 39 11.778 5.453 -12.192 1.00 11.30 N ATOM 319 CA LEU A 39 11.801 4.685 -10.954 1.00 11.24 C ATOM 320 C LEU A 39 12.788 3.525 -11.061 1.00 50.24 C ATOM 321 O LEU A 39 13.684 3.376 -10.227 1.00 53.13 O ATOM 322 CB LEU A 39 10.400 4.160 -10.607 1.00 54.53 C ATOM 323 CG LEU A 39 9.506 5.105 -9.784 1.00 32.23 C ATOM 324 CD1 LEU A 39 10.159 5.441 -8.453 1.00 51.14 C ATOM 325 CD2 LEU A 39 9.184 6.379 -10.551 1.00 0.02 C ATOM 0 H LEU A 39 10.924 5.349 -12.740 1.00 11.30 H new ATOM 0 HA LEU A 39 12.126 5.349 -10.153 1.00 11.24 H new ATOM 0 HB2 LEU A 39 9.883 3.922 -11.537 1.00 54.53 H new ATOM 0 HB3 LEU A 39 10.511 3.226 -10.056 1.00 54.53 H new ATOM 0 HG LEU A 39 8.568 4.583 -9.592 1.00 32.23 H new ATOM 0 HD11 LEU A 39 9.510 6.110 -7.888 1.00 51.14 H new ATOM 0 HD12 LEU A 39 10.319 4.525 -7.885 1.00 51.14 H new ATOM 0 HD13 LEU A 39 11.117 5.930 -8.631 1.00 51.14 H new ATOM 0 HD21 LEU A 39 8.551 7.022 -9.939 1.00 0.02 H new ATOM 0 HD22 LEU A 39 10.109 6.903 -10.791 1.00 0.02 H new ATOM 0 HD23 LEU A 39 8.660 6.126 -11.473 1.00 0.02 H new ATOM 337 N GLN A 40 12.638 2.727 -12.114 1.00 51.24 N ATOM 338 CA GLN A 40 13.467 1.540 -12.317 1.00 22.24 C ATOM 339 C GLN A 40 14.940 1.917 -12.475 1.00 2.44 C ATOM 340 O GLN A 40 15.827 1.188 -12.031 1.00 12.33 O ATOM 341 CB GLN A 40 12.982 0.772 -13.549 1.00 44.22 C ATOM 342 CG GLN A 40 13.688 -0.556 -13.778 1.00 62.44 C ATOM 343 CD GLN A 40 13.167 -1.286 -15.003 1.00 64.24 C ATOM 344 OE1 GLN A 40 12.001 -1.156 -15.370 1.00 23.21 O ATOM 345 NE2 GLN A 40 14.027 -2.065 -15.638 1.00 72.33 N ATOM 0 H GLN A 40 11.945 2.882 -12.846 1.00 51.24 H new ATOM 0 HA GLN A 40 13.376 0.903 -11.437 1.00 22.24 H new ATOM 0 HB2 GLN A 40 11.912 0.589 -13.450 1.00 44.22 H new ATOM 0 HB3 GLN A 40 13.118 1.399 -14.430 1.00 44.22 H new ATOM 0 HG2 GLN A 40 14.758 -0.381 -13.891 1.00 62.44 H new ATOM 0 HG3 GLN A 40 13.560 -1.189 -12.900 1.00 62.44 H new ATOM 0 HE21 GLN A 40 14.987 -2.146 -15.302 1.00 72.33 H new ATOM 0 HE22 GLN A 40 13.731 -2.585 -16.464 1.00 72.33 H new ATOM 354 N MET A 41 15.188 3.070 -13.089 1.00 51.35 N ATOM 355 CA MET A 41 16.547 3.560 -13.319 1.00 50.34 C ATOM 356 C MET A 41 17.330 3.679 -12.010 1.00 60.31 C ATOM 357 O MET A 41 18.537 3.448 -11.975 1.00 5.24 O ATOM 358 CB MET A 41 16.501 4.921 -14.023 1.00 61.14 C ATOM 359 CG MET A 41 17.869 5.534 -14.282 1.00 14.25 C ATOM 360 SD MET A 41 18.905 4.511 -15.349 1.00 12.51 S ATOM 361 CE MET A 41 20.376 5.529 -15.471 1.00 2.32 C ATOM 0 H MET A 41 14.458 3.690 -13.440 1.00 51.35 H new ATOM 0 HA MET A 41 17.060 2.837 -13.954 1.00 50.34 H new ATOM 0 HB2 MET A 41 15.979 4.809 -14.974 1.00 61.14 H new ATOM 0 HB3 MET A 41 15.914 5.612 -13.417 1.00 61.14 H new ATOM 0 HG2 MET A 41 17.741 6.515 -14.740 1.00 14.25 H new ATOM 0 HG3 MET A 41 18.378 5.690 -13.331 1.00 14.25 H new ATOM 0 HE1 MET A 41 21.113 5.030 -16.101 1.00 2.32 H new ATOM 0 HE2 MET A 41 20.116 6.492 -15.910 1.00 2.32 H new ATOM 0 HE3 MET A 41 20.795 5.684 -14.477 1.00 2.32 H new ATOM 371 N HIS A 42 16.639 4.025 -10.931 1.00 63.44 N ATOM 372 CA HIS A 42 17.297 4.224 -9.642 1.00 30.24 C ATOM 373 C HIS A 42 17.249 2.954 -8.800 1.00 64.15 C ATOM 374 O HIS A 42 17.632 2.964 -7.628 1.00 73.21 O ATOM 375 CB HIS A 42 16.664 5.394 -8.882 1.00 72.45 C ATOM 376 CG HIS A 42 16.911 6.727 -9.524 1.00 52.21 C ATOM 377 ND1 HIS A 42 17.965 7.546 -9.188 1.00 2.41 N ATOM 378 CD2 HIS A 42 16.238 7.372 -10.502 1.00 55.13 C ATOM 379 CE1 HIS A 42 17.929 8.633 -9.935 1.00 55.42 C ATOM 380 NE2 HIS A 42 16.889 8.552 -10.744 1.00 11.31 N ATOM 0 H HIS A 42 15.630 4.173 -10.920 1.00 63.44 H new ATOM 0 HA HIS A 42 18.342 4.464 -9.836 1.00 30.24 H new ATOM 0 HB2 HIS A 42 15.589 5.229 -8.807 1.00 72.45 H new ATOM 0 HB3 HIS A 42 17.056 5.411 -7.865 1.00 72.45 H new ATOM 0 HD2 HIS A 42 15.348 7.020 -11.002 1.00 55.13 H new ATOM 0 HE1 HIS A 42 18.632 9.452 -9.892 1.00 55.42 H new ATOM 0 HE2 HIS A 42 16.616 9.252 -11.434 1.00 11.31 H new ATOM 389 N ASN A 43 16.781 1.868 -9.412 1.00 14.02 N ATOM 390 CA ASN A 43 16.738 0.553 -8.770 1.00 35.14 C ATOM 391 C ASN A 43 15.905 0.594 -7.488 1.00 65.21 C ATOM 392 O ASN A 43 16.377 0.252 -6.407 1.00 4.01 O ATOM 393 CB ASN A 43 18.159 0.051 -8.479 1.00 54.13 C ATOM 394 CG ASN A 43 18.216 -1.448 -8.239 1.00 44.03 C ATOM 395 OD1 ASN A 43 18.356 -2.229 -9.180 1.00 41.12 O ATOM 396 ND2 ASN A 43 18.130 -1.866 -6.987 1.00 3.21 N ATOM 0 H ASN A 43 16.421 1.873 -10.366 1.00 14.02 H new ATOM 0 HA ASN A 43 16.259 -0.144 -9.457 1.00 35.14 H new ATOM 0 HB2 ASN A 43 18.808 0.305 -9.317 1.00 54.13 H new ATOM 0 HB3 ASN A 43 18.551 0.570 -7.604 1.00 54.13 H new ATOM 0 HD21 ASN A 43 18.179 -2.863 -6.778 1.00 3.21 H new ATOM 0 HD22 ASN A 43 18.014 -1.191 -6.231 1.00 3.21 H new ATOM 403 N ILE A 44 14.666 1.035 -7.614 1.00 12.42 N ATOM 404 CA ILE A 44 13.758 1.099 -6.480 1.00 2.11 C ATOM 405 C ILE A 44 12.531 0.238 -6.762 1.00 10.02 C ATOM 406 O ILE A 44 12.186 0.019 -7.925 1.00 21.53 O ATOM 407 CB ILE A 44 13.335 2.557 -6.170 1.00 62.01 C ATOM 408 CG1 ILE A 44 12.512 2.622 -4.880 1.00 34.13 C ATOM 409 CG2 ILE A 44 12.549 3.142 -7.331 1.00 71.15 C ATOM 410 CD1 ILE A 44 12.086 4.024 -4.498 1.00 53.05 C ATOM 0 H ILE A 44 14.263 1.356 -8.494 1.00 12.42 H new ATOM 0 HA ILE A 44 14.278 0.717 -5.602 1.00 2.11 H new ATOM 0 HB ILE A 44 14.238 3.150 -6.029 1.00 62.01 H new ATOM 0 HG12 ILE A 44 11.624 2.001 -4.995 1.00 34.13 H new ATOM 0 HG13 ILE A 44 13.096 2.195 -4.065 1.00 34.13 H new ATOM 0 HG21 ILE A 44 12.260 4.166 -7.095 1.00 71.15 H new ATOM 0 HG22 ILE A 44 13.167 3.137 -8.229 1.00 71.15 H new ATOM 0 HG23 ILE A 44 11.654 2.543 -7.503 1.00 71.15 H new ATOM 0 HD11 ILE A 44 11.508 3.990 -3.575 1.00 53.05 H new ATOM 0 HD12 ILE A 44 12.969 4.645 -4.350 1.00 53.05 H new ATOM 0 HD13 ILE A 44 11.474 4.448 -5.294 1.00 53.05 H new ATOM 422 N GLU A 45 11.919 -0.291 -5.704 1.00 31.15 N ATOM 423 CA GLU A 45 10.716 -1.110 -5.831 1.00 1.32 C ATOM 424 C GLU A 45 9.617 -0.338 -6.563 1.00 55.41 C ATOM 425 O GLU A 45 8.925 0.488 -5.970 1.00 53.13 O ATOM 426 CB GLU A 45 10.223 -1.536 -4.443 1.00 23.33 C ATOM 427 CG GLU A 45 9.008 -2.453 -4.463 1.00 70.25 C ATOM 428 CD GLU A 45 9.303 -3.812 -5.064 1.00 54.13 C ATOM 429 OE1 GLU A 45 9.837 -4.682 -4.344 1.00 61.41 O ATOM 430 OE2 GLU A 45 8.976 -4.029 -6.247 1.00 1.42 O ATOM 0 H GLU A 45 12.239 -0.166 -4.744 1.00 31.15 H new ATOM 0 HA GLU A 45 10.961 -2.000 -6.411 1.00 1.32 H new ATOM 0 HB2 GLU A 45 11.036 -2.041 -3.921 1.00 23.33 H new ATOM 0 HB3 GLU A 45 9.980 -0.643 -3.867 1.00 23.33 H new ATOM 0 HG2 GLU A 45 8.641 -2.584 -3.445 1.00 70.25 H new ATOM 0 HG3 GLU A 45 8.209 -1.976 -5.031 1.00 70.25 H new ATOM 437 N ALA A 46 9.487 -0.595 -7.856 1.00 22.02 N ATOM 438 CA ALA A 46 8.495 0.078 -8.677 1.00 74.12 C ATOM 439 C ALA A 46 7.444 -0.914 -9.151 1.00 70.21 C ATOM 440 O ALA A 46 7.748 -1.849 -9.890 1.00 73.42 O ATOM 441 CB ALA A 46 9.164 0.757 -9.862 1.00 51.41 C ATOM 0 H ALA A 46 10.061 -1.270 -8.361 1.00 22.02 H new ATOM 0 HA ALA A 46 8.002 0.842 -8.076 1.00 74.12 H new ATOM 0 HB1 ALA A 46 8.409 1.257 -10.469 1.00 51.41 H new ATOM 0 HB2 ALA A 46 9.885 1.491 -9.502 1.00 51.41 H new ATOM 0 HB3 ALA A 46 9.678 0.010 -10.466 1.00 51.41 H new ATOM 447 N ASN A 47 6.213 -0.712 -8.717 1.00 21.12 N ATOM 448 CA ASN A 47 5.136 -1.644 -9.011 1.00 42.22 C ATOM 449 C ASN A 47 4.055 -0.974 -9.849 1.00 53.44 C ATOM 450 O ASN A 47 3.622 0.136 -9.547 1.00 34.21 O ATOM 451 CB ASN A 47 4.532 -2.177 -7.707 1.00 2.31 C ATOM 452 CG ASN A 47 5.540 -2.915 -6.841 1.00 61.22 C ATOM 453 OD1 ASN A 47 5.423 -2.931 -5.614 1.00 23.41 O ATOM 454 ND2 ASN A 47 6.536 -3.528 -7.465 1.00 74.23 N ATOM 0 H ASN A 47 5.932 0.093 -8.157 1.00 21.12 H new ATOM 0 HA ASN A 47 5.548 -2.476 -9.582 1.00 42.22 H new ATOM 0 HB2 ASN A 47 4.115 -1.345 -7.140 1.00 2.31 H new ATOM 0 HB3 ASN A 47 3.706 -2.847 -7.944 1.00 2.31 H new ATOM 0 HD21 ASN A 47 7.239 -4.035 -6.928 1.00 74.23 H new ATOM 0 HD22 ASN A 47 6.599 -3.492 -8.482 1.00 74.23 H new ATOM 461 N LYS A 48 3.627 -1.652 -10.903 1.00 14.15 N ATOM 462 CA LYS A 48 2.610 -1.121 -11.797 1.00 4.01 C ATOM 463 C LYS A 48 1.219 -1.528 -11.314 1.00 22.52 C ATOM 464 O LYS A 48 0.904 -2.715 -11.225 1.00 32.11 O ATOM 465 CB LYS A 48 2.868 -1.625 -13.219 1.00 53.13 C ATOM 466 CG LYS A 48 1.929 -1.050 -14.266 1.00 63.33 C ATOM 467 CD LYS A 48 2.349 -1.440 -15.679 1.00 24.44 C ATOM 468 CE LYS A 48 2.006 -2.889 -16.025 1.00 42.54 C ATOM 469 NZ LYS A 48 2.762 -3.885 -15.214 1.00 44.23 N ATOM 0 H LYS A 48 3.971 -2.577 -11.161 1.00 14.15 H new ATOM 0 HA LYS A 48 2.658 -0.032 -11.799 1.00 4.01 H new ATOM 0 HB2 LYS A 48 3.894 -1.384 -13.497 1.00 53.13 H new ATOM 0 HB3 LYS A 48 2.782 -2.712 -13.228 1.00 53.13 H new ATOM 0 HG2 LYS A 48 0.915 -1.403 -14.078 1.00 63.33 H new ATOM 0 HG3 LYS A 48 1.910 0.036 -14.179 1.00 63.33 H new ATOM 0 HD2 LYS A 48 1.862 -0.776 -16.393 1.00 24.44 H new ATOM 0 HD3 LYS A 48 3.423 -1.291 -15.787 1.00 24.44 H new ATOM 0 HE2 LYS A 48 0.938 -3.047 -15.878 1.00 42.54 H new ATOM 0 HE3 LYS A 48 2.211 -3.061 -17.082 1.00 42.54 H new ATOM 0 HZ1 LYS A 48 2.975 -4.719 -15.798 1.00 44.23 H new ATOM 0 HZ2 LYS A 48 3.651 -3.459 -14.882 1.00 44.23 H new ATOM 0 HZ3 LYS A 48 2.189 -4.173 -14.395 1.00 44.23 H new ATOM 483 N ILE A 49 0.395 -0.538 -10.994 1.00 1.42 N ATOM 484 CA ILE A 49 -0.920 -0.795 -10.419 1.00 50.51 C ATOM 485 C ILE A 49 -2.044 -0.373 -11.359 1.00 71.10 C ATOM 486 O ILE A 49 -1.986 0.691 -11.980 1.00 5.51 O ATOM 487 CB ILE A 49 -1.098 -0.077 -9.064 1.00 51.34 C ATOM 488 CG1 ILE A 49 -0.819 1.423 -9.201 1.00 71.43 C ATOM 489 CG2 ILE A 49 -0.191 -0.699 -8.014 1.00 51.12 C ATOM 490 CD1 ILE A 49 -1.021 2.198 -7.917 1.00 51.14 C ATOM 0 H ILE A 49 0.614 0.450 -11.123 1.00 1.42 H new ATOM 0 HA ILE A 49 -0.978 -1.872 -10.263 1.00 50.51 H new ATOM 0 HB ILE A 49 -2.133 -0.199 -8.744 1.00 51.34 H new ATOM 0 HG12 ILE A 49 0.207 1.563 -9.542 1.00 71.43 H new ATOM 0 HG13 ILE A 49 -1.471 1.836 -9.971 1.00 71.43 H new ATOM 0 HG21 ILE A 49 -0.327 -0.183 -7.064 1.00 51.12 H new ATOM 0 HG22 ILE A 49 -0.443 -1.753 -7.894 1.00 51.12 H new ATOM 0 HG23 ILE A 49 0.848 -0.608 -8.331 1.00 51.12 H new ATOM 0 HD11 ILE A 49 -0.805 3.252 -8.091 1.00 51.14 H new ATOM 0 HD12 ILE A 49 -2.053 2.089 -7.585 1.00 51.14 H new ATOM 0 HD13 ILE A 49 -0.350 1.812 -7.150 1.00 51.14 H new ATOM 502 N ASP A 50 -3.043 -1.237 -11.487 1.00 73.21 N ATOM 503 CA ASP A 50 -4.247 -0.923 -12.245 1.00 61.51 C ATOM 504 C ASP A 50 -5.433 -0.756 -11.299 1.00 22.24 C ATOM 505 O ASP A 50 -5.566 -1.495 -10.321 1.00 35.04 O ATOM 506 CB ASP A 50 -4.548 -2.023 -13.270 1.00 45.32 C ATOM 507 CG ASP A 50 -4.967 -3.331 -12.625 1.00 13.43 C ATOM 508 OD1 ASP A 50 -4.078 -4.108 -12.214 1.00 71.35 O ATOM 509 OD2 ASP A 50 -6.187 -3.587 -12.519 1.00 42.31 O ATOM 0 H ASP A 50 -3.042 -2.169 -11.072 1.00 73.21 H new ATOM 0 HA ASP A 50 -4.080 0.012 -12.780 1.00 61.51 H new ATOM 0 HB2 ASP A 50 -5.339 -1.683 -13.938 1.00 45.32 H new ATOM 0 HB3 ASP A 50 -3.663 -2.193 -13.884 1.00 45.32 H new ATOM 514 N SER A 51 -6.280 0.225 -11.577 1.00 1.52 N ATOM 515 CA SER A 51 -7.502 0.440 -10.803 1.00 53.14 C ATOM 516 C SER A 51 -8.509 1.240 -11.628 1.00 3.13 C ATOM 517 O SER A 51 -8.165 1.766 -12.688 1.00 54.04 O ATOM 518 CB SER A 51 -7.200 1.160 -9.482 1.00 3.42 C ATOM 519 OG SER A 51 -6.373 0.373 -8.639 1.00 24.23 O ATOM 0 H SER A 51 -6.145 0.891 -12.338 1.00 1.52 H new ATOM 0 HA SER A 51 -7.931 -0.533 -10.563 1.00 53.14 H new ATOM 0 HB2 SER A 51 -6.710 2.112 -9.689 1.00 3.42 H new ATOM 0 HB3 SER A 51 -8.134 1.387 -8.968 1.00 3.42 H new ATOM 0 HG SER A 51 -6.313 -0.537 -8.997 1.00 24.23 H new ATOM 525 N GLY A 52 -9.742 1.336 -11.142 1.00 51.24 N ATOM 526 CA GLY A 52 -10.799 1.982 -11.902 1.00 15.43 C ATOM 527 C GLY A 52 -10.652 3.491 -11.991 1.00 72.53 C ATOM 528 O GLY A 52 -10.709 4.059 -13.082 1.00 1.32 O ATOM 0 H GLY A 52 -10.030 0.977 -10.232 1.00 51.24 H new ATOM 0 HA2 GLY A 52 -10.815 1.567 -12.910 1.00 15.43 H new ATOM 0 HA3 GLY A 52 -11.760 1.746 -11.445 1.00 15.43 H new ATOM 532 N LYS A 53 -10.437 4.146 -10.855 1.00 54.43 N ATOM 533 CA LYS A 53 -10.317 5.606 -10.834 1.00 5.14 C ATOM 534 C LYS A 53 -8.909 6.037 -11.230 1.00 1.35 C ATOM 535 O LYS A 53 -8.646 7.217 -11.474 1.00 31.51 O ATOM 536 CB LYS A 53 -10.642 6.164 -9.441 1.00 51.15 C ATOM 537 CG LYS A 53 -9.590 5.836 -8.389 1.00 0.14 C ATOM 538 CD LYS A 53 -9.754 6.694 -7.143 1.00 1.12 C ATOM 539 CE LYS A 53 -8.616 6.471 -6.156 1.00 61.41 C ATOM 540 NZ LYS A 53 -8.629 7.475 -5.059 1.00 20.53 N ATOM 0 H LYS A 53 -10.343 3.698 -9.944 1.00 54.43 H new ATOM 0 HA LYS A 53 -11.033 6.004 -11.553 1.00 5.14 H new ATOM 0 HB2 LYS A 53 -10.750 7.247 -9.509 1.00 51.15 H new ATOM 0 HB3 LYS A 53 -11.604 5.768 -9.116 1.00 51.15 H new ATOM 0 HG2 LYS A 53 -9.662 4.783 -8.118 1.00 0.14 H new ATOM 0 HG3 LYS A 53 -8.596 5.989 -8.808 1.00 0.14 H new ATOM 0 HD2 LYS A 53 -9.790 7.746 -7.427 1.00 1.12 H new ATOM 0 HD3 LYS A 53 -10.704 6.461 -6.662 1.00 1.12 H new ATOM 0 HE2 LYS A 53 -8.694 5.470 -5.733 1.00 61.41 H new ATOM 0 HE3 LYS A 53 -7.663 6.521 -6.683 1.00 61.41 H new ATOM 0 HZ1 LYS A 53 -7.839 7.289 -4.409 1.00 20.53 H new ATOM 0 HZ2 LYS A 53 -8.529 8.429 -5.460 1.00 20.53 H new ATOM 0 HZ3 LYS A 53 -9.528 7.410 -4.540 1.00 20.53 H new ATOM 554 N LEU A 54 -8.017 5.068 -11.300 1.00 34.12 N ATOM 555 CA LEU A 54 -6.600 5.338 -11.462 1.00 50.33 C ATOM 556 C LEU A 54 -6.125 5.021 -12.880 1.00 43.42 C ATOM 557 O LEU A 54 -5.344 5.776 -13.461 1.00 65.43 O ATOM 558 CB LEU A 54 -5.836 4.519 -10.415 1.00 63.34 C ATOM 559 CG LEU A 54 -4.312 4.546 -10.496 1.00 64.23 C ATOM 560 CD1 LEU A 54 -3.715 4.537 -9.099 1.00 50.13 C ATOM 561 CD2 LEU A 54 -3.808 3.346 -11.278 1.00 35.40 C ATOM 0 H LEU A 54 -8.251 4.077 -11.247 1.00 34.12 H new ATOM 0 HA LEU A 54 -6.409 6.400 -11.310 1.00 50.33 H new ATOM 0 HB2 LEU A 54 -6.130 4.873 -9.427 1.00 63.34 H new ATOM 0 HB3 LEU A 54 -6.162 3.482 -10.492 1.00 63.34 H new ATOM 0 HG LEU A 54 -4.006 5.458 -11.009 1.00 64.23 H new ATOM 0 HD11 LEU A 54 -2.627 4.556 -9.168 1.00 50.13 H new ATOM 0 HD12 LEU A 54 -4.060 5.414 -8.550 1.00 50.13 H new ATOM 0 HD13 LEU A 54 -4.029 3.634 -8.575 1.00 50.13 H new ATOM 0 HD21 LEU A 54 -2.720 3.376 -11.329 1.00 35.40 H new ATOM 0 HD22 LEU A 54 -4.123 2.429 -10.780 1.00 35.40 H new ATOM 0 HD23 LEU A 54 -4.219 3.370 -12.287 1.00 35.40 H new ATOM 573 N GLY A 55 -6.614 3.922 -13.440 1.00 13.34 N ATOM 574 CA GLY A 55 -6.136 3.475 -14.735 1.00 64.31 C ATOM 575 C GLY A 55 -4.834 2.716 -14.596 1.00 72.30 C ATOM 576 O GLY A 55 -4.811 1.619 -14.040 1.00 41.24 O ATOM 0 H GLY A 55 -7.333 3.332 -13.021 1.00 13.34 H new ATOM 0 HA2 GLY A 55 -6.885 2.837 -15.204 1.00 64.31 H new ATOM 0 HA3 GLY A 55 -5.993 4.334 -15.391 1.00 64.31 H new ATOM 580 N TYR A 56 -3.752 3.304 -15.085 1.00 60.52 N ATOM 581 CA TYR A 56 -2.419 2.756 -14.873 1.00 4.31 C ATOM 582 C TYR A 56 -1.554 3.759 -14.127 1.00 53.53 C ATOM 583 O TYR A 56 -1.515 4.943 -14.472 1.00 22.32 O ATOM 584 CB TYR A 56 -1.742 2.393 -16.196 1.00 41.34 C ATOM 585 CG TYR A 56 -2.204 1.090 -16.807 1.00 70.15 C ATOM 586 CD1 TYR A 56 -2.169 -0.092 -16.079 1.00 72.15 C ATOM 587 CD2 TYR A 56 -2.649 1.039 -18.121 1.00 21.10 C ATOM 588 CE1 TYR A 56 -2.578 -1.287 -16.638 1.00 61.52 C ATOM 589 CE2 TYR A 56 -3.057 -0.152 -18.689 1.00 2.13 C ATOM 590 CZ TYR A 56 -3.016 -1.312 -17.945 1.00 73.31 C ATOM 591 OH TYR A 56 -3.418 -2.501 -18.508 1.00 51.55 O ATOM 0 H TYR A 56 -3.771 4.164 -15.633 1.00 60.52 H new ATOM 0 HA TYR A 56 -2.529 1.847 -14.282 1.00 4.31 H new ATOM 0 HB2 TYR A 56 -1.919 3.196 -16.911 1.00 41.34 H new ATOM 0 HB3 TYR A 56 -0.665 2.341 -16.035 1.00 41.34 H new ATOM 0 HD1 TYR A 56 -1.816 -0.077 -15.058 1.00 72.15 H new ATOM 0 HD2 TYR A 56 -2.677 1.945 -18.708 1.00 21.10 H new ATOM 0 HE1 TYR A 56 -2.555 -2.196 -16.055 1.00 61.52 H new ATOM 0 HE2 TYR A 56 -3.406 -0.175 -19.711 1.00 2.13 H new ATOM 0 HH TYR A 56 -3.698 -2.346 -19.434 1.00 51.55 H new ATOM 601 N SER A 57 -0.884 3.294 -13.086 1.00 42.41 N ATOM 602 CA SER A 57 0.037 4.132 -12.338 1.00 73.14 C ATOM 603 C SER A 57 1.160 3.301 -11.743 1.00 40.23 C ATOM 604 O SER A 57 1.152 2.071 -11.828 1.00 55.50 O ATOM 605 CB SER A 57 -0.695 4.887 -11.233 1.00 31.03 C ATOM 606 OG SER A 57 -1.648 5.777 -11.779 1.00 63.04 O ATOM 0 H SER A 57 -0.961 2.338 -12.739 1.00 42.41 H new ATOM 0 HA SER A 57 0.468 4.856 -13.030 1.00 73.14 H new ATOM 0 HB2 SER A 57 -1.191 4.179 -10.569 1.00 31.03 H new ATOM 0 HB3 SER A 57 0.023 5.442 -10.628 1.00 31.03 H new ATOM 0 HG SER A 57 -1.694 5.652 -12.750 1.00 63.04 H new ATOM 612 N ILE A 58 2.120 3.980 -11.141 1.00 41.33 N ATOM 613 CA ILE A 58 3.270 3.325 -10.552 1.00 30.41 C ATOM 614 C ILE A 58 3.291 3.567 -9.050 1.00 70.03 C ATOM 615 O ILE A 58 3.243 4.707 -8.601 1.00 1.53 O ATOM 616 CB ILE A 58 4.582 3.859 -11.167 1.00 24.55 C ATOM 617 CG1 ILE A 58 4.501 3.845 -12.698 1.00 51.11 C ATOM 618 CG2 ILE A 58 5.776 3.044 -10.687 1.00 23.01 C ATOM 619 CD1 ILE A 58 4.389 2.459 -13.302 1.00 41.52 C ATOM 0 H ILE A 58 2.123 4.996 -11.048 1.00 41.33 H new ATOM 0 HA ILE A 58 3.192 2.257 -10.755 1.00 30.41 H new ATOM 0 HB ILE A 58 4.719 4.889 -10.837 1.00 24.55 H new ATOM 0 HG12 ILE A 58 3.640 4.436 -13.010 1.00 51.11 H new ATOM 0 HG13 ILE A 58 5.387 4.335 -13.102 1.00 51.11 H new ATOM 0 HG21 ILE A 58 6.689 3.438 -11.133 1.00 23.01 H new ATOM 0 HG22 ILE A 58 5.846 3.107 -9.601 1.00 23.01 H new ATOM 0 HG23 ILE A 58 5.648 2.003 -10.983 1.00 23.01 H new ATOM 0 HD11 ILE A 58 4.337 2.538 -14.388 1.00 41.52 H new ATOM 0 HD12 ILE A 58 5.262 1.869 -13.023 1.00 41.52 H new ATOM 0 HD13 ILE A 58 3.488 1.972 -12.930 1.00 41.52 H new ATOM 631 N THR A 59 3.336 2.500 -8.280 1.00 0.21 N ATOM 632 CA THR A 59 3.445 2.620 -6.844 1.00 11.13 C ATOM 633 C THR A 59 4.780 2.043 -6.400 1.00 24.11 C ATOM 634 O THR A 59 5.421 1.304 -7.148 1.00 55.11 O ATOM 635 CB THR A 59 2.279 1.910 -6.113 1.00 43.11 C ATOM 636 OG1 THR A 59 2.188 2.363 -4.753 1.00 12.45 O ATOM 637 CG2 THR A 59 2.453 0.399 -6.127 1.00 63.15 C ATOM 0 H THR A 59 3.299 1.541 -8.626 1.00 0.21 H new ATOM 0 HA THR A 59 3.388 3.676 -6.581 1.00 11.13 H new ATOM 0 HB THR A 59 1.361 2.161 -6.645 1.00 43.11 H new ATOM 0 HG1 THR A 59 2.043 1.595 -4.161 1.00 12.45 H new ATOM 0 HG21 THR A 59 1.618 -0.068 -5.606 1.00 63.15 H new ATOM 0 HG22 THR A 59 2.481 0.046 -7.158 1.00 63.15 H new ATOM 0 HG23 THR A 59 3.385 0.135 -5.628 1.00 63.15 H new ATOM 645 N VAL A 60 5.202 2.387 -5.202 1.00 4.23 N ATOM 646 CA VAL A 60 6.492 1.953 -4.696 1.00 72.23 C ATOM 647 C VAL A 60 6.355 1.406 -3.287 1.00 53.42 C ATOM 648 O VAL A 60 5.259 1.430 -2.713 1.00 13.34 O ATOM 649 CB VAL A 60 7.525 3.096 -4.691 1.00 5.20 C ATOM 650 CG1 VAL A 60 7.799 3.588 -6.105 1.00 30.15 C ATOM 651 CG2 VAL A 60 7.061 4.237 -3.800 1.00 63.32 C ATOM 0 H VAL A 60 4.669 2.969 -4.555 1.00 4.23 H new ATOM 0 HA VAL A 60 6.846 1.170 -5.367 1.00 72.23 H new ATOM 0 HB VAL A 60 8.459 2.707 -4.285 1.00 5.20 H new ATOM 0 HG11 VAL A 60 8.531 4.395 -6.074 1.00 30.15 H new ATOM 0 HG12 VAL A 60 8.189 2.767 -6.707 1.00 30.15 H new ATOM 0 HG13 VAL A 60 6.873 3.955 -6.548 1.00 30.15 H new ATOM 0 HG21 VAL A 60 7.805 5.033 -3.811 1.00 63.32 H new ATOM 0 HG22 VAL A 60 6.111 4.623 -4.169 1.00 63.32 H new ATOM 0 HG23 VAL A 60 6.934 3.874 -2.780 1.00 63.32 H new ATOM 661 N ALA A 61 7.452 0.877 -2.755 1.00 73.54 N ATOM 662 CA ALA A 61 7.500 0.459 -1.362 1.00 72.45 C ATOM 663 C ALA A 61 6.959 1.567 -0.466 1.00 42.44 C ATOM 664 O ALA A 61 7.264 2.741 -0.667 1.00 75.03 O ATOM 665 CB ALA A 61 8.920 0.095 -0.957 1.00 23.34 C ATOM 0 H ALA A 61 8.320 0.728 -3.270 1.00 73.54 H new ATOM 0 HA ALA A 61 6.876 -0.427 -1.244 1.00 72.45 H new ATOM 0 HB1 ALA A 61 8.932 -0.214 0.088 1.00 23.34 H new ATOM 0 HB2 ALA A 61 9.278 -0.723 -1.582 1.00 23.34 H new ATOM 0 HB3 ALA A 61 9.569 0.961 -1.086 1.00 23.34 H new ATOM 671 N GLU A 62 6.157 1.183 0.513 1.00 15.30 N ATOM 672 CA GLU A 62 5.409 2.139 1.328 1.00 74.41 C ATOM 673 C GLU A 62 6.314 3.204 1.986 1.00 14.54 C ATOM 674 O GLU A 62 6.003 4.395 1.921 1.00 2.54 O ATOM 675 CB GLU A 62 4.591 1.386 2.379 1.00 51.20 C ATOM 676 CG GLU A 62 3.461 2.199 2.980 1.00 73.50 C ATOM 677 CD GLU A 62 2.523 1.342 3.802 1.00 31.54 C ATOM 678 OE1 GLU A 62 1.699 0.617 3.199 1.00 21.43 O ATOM 679 OE2 GLU A 62 2.612 1.379 5.044 1.00 61.54 O ATOM 0 H GLU A 62 6.003 0.207 0.768 1.00 15.30 H new ATOM 0 HA GLU A 62 4.737 2.684 0.665 1.00 74.41 H new ATOM 0 HB2 GLU A 62 4.176 0.486 1.925 1.00 51.20 H new ATOM 0 HB3 GLU A 62 5.257 1.062 3.179 1.00 51.20 H new ATOM 0 HG2 GLU A 62 3.876 2.988 3.608 1.00 73.50 H new ATOM 0 HG3 GLU A 62 2.901 2.687 2.182 1.00 73.50 H new ATOM 686 N PRO A 63 7.435 2.812 2.637 1.00 32.22 N ATOM 687 CA PRO A 63 8.369 3.779 3.228 1.00 62.10 C ATOM 688 C PRO A 63 9.100 4.603 2.163 1.00 64.13 C ATOM 689 O PRO A 63 9.573 5.708 2.431 1.00 65.54 O ATOM 690 CB PRO A 63 9.364 2.908 4.011 1.00 62.51 C ATOM 691 CG PRO A 63 8.724 1.564 4.110 1.00 43.21 C ATOM 692 CD PRO A 63 7.871 1.428 2.887 1.00 73.50 C ATOM 0 HA PRO A 63 7.851 4.508 3.851 1.00 62.10 H new ATOM 0 HB2 PRO A 63 10.323 2.849 3.497 1.00 62.51 H new ATOM 0 HB3 PRO A 63 9.557 3.325 5.000 1.00 62.51 H new ATOM 0 HG2 PRO A 63 9.475 0.775 4.153 1.00 43.21 H new ATOM 0 HG3 PRO A 63 8.124 1.482 5.016 1.00 43.21 H new ATOM 0 HD2 PRO A 63 8.433 1.023 2.045 1.00 73.50 H new ATOM 0 HD3 PRO A 63 7.025 0.762 3.056 1.00 73.50 H new ATOM 700 N ASP A 64 9.165 4.072 0.946 1.00 44.32 N ATOM 701 CA ASP A 64 9.866 4.736 -0.154 1.00 14.01 C ATOM 702 C ASP A 64 8.935 5.664 -0.924 1.00 1.54 C ATOM 703 O ASP A 64 9.287 6.159 -1.997 1.00 75.23 O ATOM 704 CB ASP A 64 10.474 3.707 -1.113 1.00 41.12 C ATOM 705 CG ASP A 64 11.742 3.078 -0.574 1.00 45.15 C ATOM 706 OD1 ASP A 64 12.777 3.775 -0.523 1.00 11.34 O ATOM 707 OD2 ASP A 64 11.718 1.882 -0.211 1.00 50.21 O ATOM 0 H ASP A 64 8.740 3.180 0.693 1.00 44.32 H new ATOM 0 HA ASP A 64 10.667 5.332 0.284 1.00 14.01 H new ATOM 0 HB2 ASP A 64 9.741 2.924 -1.311 1.00 41.12 H new ATOM 0 HB3 ASP A 64 10.690 4.189 -2.066 1.00 41.12 H new ATOM 712 N PHE A 65 7.757 5.911 -0.355 1.00 35.51 N ATOM 713 CA PHE A 65 6.753 6.785 -0.964 1.00 62.03 C ATOM 714 C PHE A 65 7.352 8.131 -1.372 1.00 42.22 C ATOM 715 O PHE A 65 7.064 8.648 -2.454 1.00 2.03 O ATOM 716 CB PHE A 65 5.592 6.998 0.016 1.00 63.43 C ATOM 717 CG PHE A 65 4.522 7.933 -0.483 1.00 1.43 C ATOM 718 CD1 PHE A 65 3.558 7.491 -1.375 1.00 14.32 C ATOM 719 CD2 PHE A 65 4.479 9.252 -0.056 1.00 2.54 C ATOM 720 CE1 PHE A 65 2.573 8.345 -1.833 1.00 3.00 C ATOM 721 CE2 PHE A 65 3.496 10.111 -0.510 1.00 4.21 C ATOM 722 CZ PHE A 65 2.542 9.657 -1.400 1.00 2.42 C ATOM 0 H PHE A 65 7.471 5.513 0.539 1.00 35.51 H new ATOM 0 HA PHE A 65 6.385 6.300 -1.868 1.00 62.03 H new ATOM 0 HB2 PHE A 65 5.139 6.032 0.239 1.00 63.43 H new ATOM 0 HB3 PHE A 65 5.990 7.387 0.953 1.00 63.43 H new ATOM 0 HD1 PHE A 65 3.577 6.467 -1.716 1.00 14.32 H new ATOM 0 HD2 PHE A 65 5.223 9.612 0.640 1.00 2.54 H new ATOM 0 HE1 PHE A 65 1.828 7.988 -2.529 1.00 3.00 H new ATOM 0 HE2 PHE A 65 3.474 11.136 -0.169 1.00 4.21 H new ATOM 0 HZ PHE A 65 1.773 10.326 -1.757 1.00 2.42 H new ATOM 732 N THR A 66 8.200 8.681 -0.508 1.00 63.14 N ATOM 733 CA THR A 66 8.829 9.973 -0.759 1.00 23.40 C ATOM 734 C THR A 66 9.692 9.947 -2.026 1.00 40.21 C ATOM 735 O THR A 66 9.733 10.926 -2.773 1.00 0.30 O ATOM 736 CB THR A 66 9.688 10.428 0.446 1.00 0.45 C ATOM 737 OG1 THR A 66 10.459 11.586 0.103 1.00 31.24 O ATOM 738 CG2 THR A 66 10.617 9.314 0.913 1.00 61.54 C ATOM 0 H THR A 66 8.468 8.249 0.376 1.00 63.14 H new ATOM 0 HA THR A 66 8.021 10.690 -0.905 1.00 23.40 H new ATOM 0 HB THR A 66 9.008 10.676 1.261 1.00 0.45 H new ATOM 0 HG1 THR A 66 10.995 11.862 0.875 1.00 31.24 H new ATOM 0 HG21 THR A 66 11.207 9.664 1.760 1.00 61.54 H new ATOM 0 HG22 THR A 66 10.026 8.450 1.215 1.00 61.54 H new ATOM 0 HG23 THR A 66 11.284 9.031 0.099 1.00 61.54 H new ATOM 746 N ALA A 67 10.355 8.822 -2.279 1.00 11.54 N ATOM 747 CA ALA A 67 11.262 8.710 -3.412 1.00 14.21 C ATOM 748 C ALA A 67 10.497 8.729 -4.728 1.00 11.44 C ATOM 749 O ALA A 67 10.917 9.373 -5.686 1.00 60.15 O ATOM 750 CB ALA A 67 12.093 7.442 -3.300 1.00 10.54 C ATOM 0 H ALA A 67 10.280 7.976 -1.714 1.00 11.54 H new ATOM 0 HA ALA A 67 11.931 9.570 -3.398 1.00 14.21 H new ATOM 0 HB1 ALA A 67 12.767 7.372 -4.154 1.00 10.54 H new ATOM 0 HB2 ALA A 67 12.676 7.469 -2.379 1.00 10.54 H new ATOM 0 HB3 ALA A 67 11.433 6.575 -3.286 1.00 10.54 H new ATOM 756 N ALA A 68 9.367 8.029 -4.760 1.00 75.22 N ATOM 757 CA ALA A 68 8.526 7.977 -5.949 1.00 50.35 C ATOM 758 C ALA A 68 8.144 9.378 -6.400 1.00 41.20 C ATOM 759 O ALA A 68 8.421 9.777 -7.530 1.00 14.23 O ATOM 760 CB ALA A 68 7.277 7.154 -5.672 1.00 53.51 C ATOM 0 H ALA A 68 9.012 7.488 -3.972 1.00 75.22 H new ATOM 0 HA ALA A 68 9.092 7.502 -6.750 1.00 50.35 H new ATOM 0 HB1 ALA A 68 6.656 7.122 -6.567 1.00 53.51 H new ATOM 0 HB2 ALA A 68 7.564 6.140 -5.393 1.00 53.51 H new ATOM 0 HB3 ALA A 68 6.715 7.609 -4.857 1.00 53.51 H new ATOM 766 N VAL A 69 7.537 10.127 -5.491 1.00 74.52 N ATOM 767 CA VAL A 69 7.104 11.487 -5.781 1.00 43.05 C ATOM 768 C VAL A 69 8.305 12.380 -6.097 1.00 35.42 C ATOM 769 O VAL A 69 8.215 13.294 -6.916 1.00 62.12 O ATOM 770 CB VAL A 69 6.317 12.086 -4.594 1.00 14.24 C ATOM 771 CG1 VAL A 69 5.734 13.443 -4.955 1.00 60.13 C ATOM 772 CG2 VAL A 69 5.218 11.135 -4.143 1.00 63.44 C ATOM 0 H VAL A 69 7.332 9.814 -4.542 1.00 74.52 H new ATOM 0 HA VAL A 69 6.449 11.444 -6.651 1.00 43.05 H new ATOM 0 HB VAL A 69 7.013 12.226 -3.767 1.00 14.24 H new ATOM 0 HG11 VAL A 69 5.185 13.842 -4.102 1.00 60.13 H new ATOM 0 HG12 VAL A 69 6.541 14.127 -5.220 1.00 60.13 H new ATOM 0 HG13 VAL A 69 5.058 13.335 -5.803 1.00 60.13 H new ATOM 0 HG21 VAL A 69 4.676 11.576 -3.306 1.00 63.44 H new ATOM 0 HG22 VAL A 69 4.529 10.958 -4.969 1.00 63.44 H new ATOM 0 HG23 VAL A 69 5.661 10.189 -3.830 1.00 63.44 H new ATOM 782 N TYR A 70 9.434 12.086 -5.464 1.00 51.50 N ATOM 783 CA TYR A 70 10.646 12.880 -5.631 1.00 61.40 C ATOM 784 C TYR A 70 11.175 12.773 -7.059 1.00 13.41 C ATOM 785 O TYR A 70 11.588 13.768 -7.655 1.00 62.30 O ATOM 786 CB TYR A 70 11.711 12.412 -4.636 1.00 33.45 C ATOM 787 CG TYR A 70 12.823 13.406 -4.403 1.00 25.42 C ATOM 788 CD1 TYR A 70 12.540 14.732 -4.111 1.00 21.21 C ATOM 789 CD2 TYR A 70 14.154 13.017 -4.464 1.00 62.45 C ATOM 790 CE1 TYR A 70 13.550 15.643 -3.887 1.00 10.33 C ATOM 791 CE2 TYR A 70 15.173 13.923 -4.237 1.00 12.21 C ATOM 792 CZ TYR A 70 14.864 15.235 -3.949 1.00 0.01 C ATOM 793 OH TYR A 70 15.872 16.143 -3.715 1.00 24.21 O ATOM 0 H TYR A 70 9.536 11.297 -4.825 1.00 51.50 H new ATOM 0 HA TYR A 70 10.406 13.925 -5.437 1.00 61.40 H new ATOM 0 HB2 TYR A 70 11.230 12.193 -3.683 1.00 33.45 H new ATOM 0 HB3 TYR A 70 12.143 11.479 -4.997 1.00 33.45 H new ATOM 0 HD1 TYR A 70 11.511 15.056 -4.058 1.00 21.21 H new ATOM 0 HD2 TYR A 70 14.397 11.990 -4.693 1.00 62.45 H new ATOM 0 HE1 TYR A 70 13.312 16.673 -3.664 1.00 10.33 H new ATOM 0 HE2 TYR A 70 16.204 13.605 -4.285 1.00 12.21 H new ATOM 0 HH TYR A 70 16.740 15.696 -3.796 1.00 24.21 H new ATOM 803 N TRP A 71 11.141 11.568 -7.611 1.00 65.24 N ATOM 804 CA TRP A 71 11.651 11.339 -8.957 1.00 31.14 C ATOM 805 C TRP A 71 10.701 11.902 -10.011 1.00 61.12 C ATOM 806 O TRP A 71 11.113 12.212 -11.125 1.00 43.12 O ATOM 807 CB TRP A 71 11.888 9.847 -9.213 1.00 72.01 C ATOM 808 CG TRP A 71 12.870 9.210 -8.270 1.00 43.53 C ATOM 809 CD1 TRP A 71 12.786 7.957 -7.736 1.00 1.23 C ATOM 810 CD2 TRP A 71 14.077 9.787 -7.746 1.00 44.11 C ATOM 811 NE1 TRP A 71 13.860 7.718 -6.915 1.00 4.02 N ATOM 812 CE2 TRP A 71 14.665 8.826 -6.902 1.00 13.14 C ATOM 813 CE3 TRP A 71 14.716 11.023 -7.901 1.00 34.34 C ATOM 814 CZ2 TRP A 71 15.862 9.056 -6.226 1.00 53.24 C ATOM 815 CZ3 TRP A 71 15.902 11.250 -7.229 1.00 24.25 C ATOM 816 CH2 TRP A 71 16.462 10.274 -6.397 1.00 41.35 C ATOM 0 H TRP A 71 10.768 10.738 -7.151 1.00 65.24 H new ATOM 0 HA TRP A 71 12.605 11.861 -9.034 1.00 31.14 H new ATOM 0 HB2 TRP A 71 10.936 9.321 -9.139 1.00 72.01 H new ATOM 0 HB3 TRP A 71 12.245 9.717 -10.235 1.00 72.01 H new ATOM 0 HD1 TRP A 71 11.989 7.254 -7.931 1.00 1.23 H new ATOM 0 HE1 TRP A 71 14.031 6.855 -6.398 1.00 4.02 H new ATOM 0 HE3 TRP A 71 14.289 11.786 -8.535 1.00 34.34 H new ATOM 0 HZ2 TRP A 71 16.300 8.301 -5.590 1.00 53.24 H new ATOM 0 HZ3 TRP A 71 16.406 12.198 -7.348 1.00 24.25 H new ATOM 0 HH2 TRP A 71 17.386 10.486 -5.880 1.00 41.35 H new ATOM 827 N ILE A 72 9.432 12.050 -9.655 1.00 5.33 N ATOM 828 CA ILE A 72 8.440 12.559 -10.594 1.00 53.10 C ATOM 829 C ILE A 72 8.481 14.089 -10.646 1.00 42.13 C ATOM 830 O ILE A 72 7.914 14.713 -11.547 1.00 32.11 O ATOM 831 CB ILE A 72 7.016 12.071 -10.228 1.00 1.14 C ATOM 832 CG1 ILE A 72 6.999 10.547 -10.085 1.00 22.15 C ATOM 833 CG2 ILE A 72 6.004 12.501 -11.280 1.00 75.41 C ATOM 834 CD1 ILE A 72 7.484 9.810 -11.317 1.00 15.13 C ATOM 0 H ILE A 72 9.066 11.827 -8.729 1.00 5.33 H new ATOM 0 HA ILE A 72 8.687 12.168 -11.581 1.00 53.10 H new ATOM 0 HB ILE A 72 6.739 12.525 -9.277 1.00 1.14 H new ATOM 0 HG12 ILE A 72 7.621 10.264 -9.236 1.00 22.15 H new ATOM 0 HG13 ILE A 72 5.983 10.224 -9.857 1.00 22.15 H new ATOM 0 HG21 ILE A 72 5.013 12.145 -10.998 1.00 75.41 H new ATOM 0 HG22 ILE A 72 5.993 13.589 -11.351 1.00 75.41 H new ATOM 0 HG23 ILE A 72 6.281 12.077 -12.245 1.00 75.41 H new ATOM 0 HD11 ILE A 72 7.442 8.736 -11.138 1.00 15.13 H new ATOM 0 HD12 ILE A 72 6.848 10.061 -12.165 1.00 15.13 H new ATOM 0 HD13 ILE A 72 8.511 10.102 -11.535 1.00 15.13 H new ATOM 846 N LYS A 73 9.191 14.690 -9.696 1.00 43.51 N ATOM 847 CA LYS A 73 9.326 16.146 -9.643 1.00 21.40 C ATOM 848 C LYS A 73 10.058 16.679 -10.875 1.00 4.04 C ATOM 849 O LYS A 73 9.866 17.829 -11.272 1.00 74.21 O ATOM 850 CB LYS A 73 10.060 16.582 -8.371 1.00 54.24 C ATOM 851 CG LYS A 73 9.282 16.313 -7.094 1.00 51.24 C ATOM 852 CD LYS A 73 7.996 17.124 -7.043 1.00 43.23 C ATOM 853 CE LYS A 73 7.196 16.815 -5.790 1.00 11.13 C ATOM 854 NZ LYS A 73 5.979 17.662 -5.674 1.00 53.02 N ATOM 0 H LYS A 73 9.682 14.194 -8.952 1.00 43.51 H new ATOM 0 HA LYS A 73 8.320 16.566 -9.629 1.00 21.40 H new ATOM 0 HB2 LYS A 73 11.017 16.063 -8.319 1.00 54.24 H new ATOM 0 HB3 LYS A 73 10.278 17.648 -8.435 1.00 54.24 H new ATOM 0 HG2 LYS A 73 9.046 15.251 -7.027 1.00 51.24 H new ATOM 0 HG3 LYS A 73 9.902 16.557 -6.231 1.00 51.24 H new ATOM 0 HD2 LYS A 73 8.233 18.187 -7.072 1.00 43.23 H new ATOM 0 HD3 LYS A 73 7.392 16.908 -7.925 1.00 43.23 H new ATOM 0 HE2 LYS A 73 6.905 15.764 -5.797 1.00 11.13 H new ATOM 0 HE3 LYS A 73 7.826 16.966 -4.913 1.00 11.13 H new ATOM 0 HZ1 LYS A 73 5.466 17.415 -4.804 1.00 53.02 H new ATOM 0 HZ2 LYS A 73 6.255 18.664 -5.640 1.00 53.02 H new ATOM 0 HZ3 LYS A 73 5.364 17.500 -6.497 1.00 53.02 H new ATOM 868 N THR A 74 10.879 15.832 -11.490 1.00 62.10 N ATOM 869 CA THR A 74 11.630 16.219 -12.678 1.00 25.13 C ATOM 870 C THR A 74 10.812 15.949 -13.945 1.00 3.14 C ATOM 871 O THR A 74 11.246 16.252 -15.055 1.00 32.32 O ATOM 872 CB THR A 74 12.992 15.477 -12.758 1.00 4.33 C ATOM 873 OG1 THR A 74 13.805 16.029 -13.803 1.00 72.43 O ATOM 874 CG2 THR A 74 12.796 13.991 -13.012 1.00 44.12 C ATOM 0 H THR A 74 11.040 14.872 -11.184 1.00 62.10 H new ATOM 0 HA THR A 74 11.830 17.288 -12.604 1.00 25.13 H new ATOM 0 HB THR A 74 13.491 15.608 -11.798 1.00 4.33 H new ATOM 0 HG1 THR A 74 13.229 16.400 -14.504 1.00 72.43 H new ATOM 0 HG21 THR A 74 13.767 13.499 -13.063 1.00 44.12 H new ATOM 0 HG22 THR A 74 12.212 13.557 -12.201 1.00 44.12 H new ATOM 0 HG23 THR A 74 12.268 13.850 -13.955 1.00 44.12 H new ATOM 882 N TYR A 75 9.622 15.386 -13.769 1.00 61.51 N ATOM 883 CA TYR A 75 8.747 15.074 -14.892 1.00 51.00 C ATOM 884 C TYR A 75 7.541 16.015 -14.903 1.00 45.21 C ATOM 885 O TYR A 75 6.652 15.904 -15.748 1.00 20.30 O ATOM 886 CB TYR A 75 8.303 13.606 -14.802 1.00 70.51 C ATOM 887 CG TYR A 75 7.529 13.107 -16.006 1.00 52.21 C ATOM 888 CD1 TYR A 75 8.141 12.998 -17.248 1.00 24.41 C ATOM 889 CD2 TYR A 75 6.187 12.751 -15.902 1.00 14.53 C ATOM 890 CE1 TYR A 75 7.443 12.543 -18.349 1.00 32.04 C ATOM 891 CE2 TYR A 75 5.485 12.294 -17.000 1.00 31.23 C ATOM 892 CZ TYR A 75 6.115 12.198 -18.222 1.00 32.45 C ATOM 893 OH TYR A 75 5.416 11.747 -19.320 1.00 20.23 O ATOM 0 H TYR A 75 9.241 15.136 -12.857 1.00 61.51 H new ATOM 0 HA TYR A 75 9.289 15.218 -15.827 1.00 51.00 H new ATOM 0 HB2 TYR A 75 9.186 12.980 -14.669 1.00 70.51 H new ATOM 0 HB3 TYR A 75 7.686 13.480 -13.912 1.00 70.51 H new ATOM 0 HD1 TYR A 75 9.180 13.274 -17.354 1.00 24.41 H new ATOM 0 HD2 TYR A 75 5.687 12.833 -14.948 1.00 14.53 H new ATOM 0 HE1 TYR A 75 7.936 12.458 -19.306 1.00 32.04 H new ATOM 0 HE2 TYR A 75 4.447 12.013 -16.901 1.00 31.23 H new ATOM 0 HH TYR A 75 4.493 11.546 -19.060 1.00 20.23 H new ATOM 903 N GLN A 76 7.523 16.947 -13.960 1.00 41.12 N ATOM 904 CA GLN A 76 6.435 17.906 -13.856 1.00 60.25 C ATOM 905 C GLN A 76 6.594 18.993 -14.911 1.00 53.33 C ATOM 906 O GLN A 76 5.900 18.935 -15.944 1.00 32.33 O ATOM 907 CB GLN A 76 6.404 18.533 -12.458 1.00 10.45 C ATOM 908 CG GLN A 76 5.206 19.441 -12.230 1.00 31.11 C ATOM 909 CD GLN A 76 5.213 20.105 -10.868 1.00 73.44 C ATOM 910 OE1 GLN A 76 5.739 19.564 -9.893 1.00 65.33 O ATOM 911 NE2 GLN A 76 4.619 21.283 -10.792 1.00 15.23 N ATOM 912 OXT GLN A 76 7.435 19.896 -14.713 1.00 0.00 O ATOM 0 H GLN A 76 8.252 17.058 -13.255 1.00 41.12 H new ATOM 0 HA GLN A 76 5.494 17.382 -14.023 1.00 60.25 H new ATOM 0 HB2 GLN A 76 6.396 17.739 -11.712 1.00 10.45 H new ATOM 0 HB3 GLN A 76 7.319 19.105 -12.304 1.00 10.45 H new ATOM 0 HG2 GLN A 76 5.189 20.210 -13.002 1.00 31.11 H new ATOM 0 HG3 GLN A 76 4.291 18.859 -12.339 1.00 31.11 H new ATOM 0 HE21 GLN A 76 4.196 21.695 -11.623 1.00 15.23 H new ATOM 0 HE22 GLN A 76 4.584 21.780 -9.902 1.00 15.23 H new TER 921 GLN A 76