USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=14 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 29 GLN : amide:sc= 1.01 K(o=1.5,f=-8.3!) USER MOD Set 1.2: A 48 LYS NZ :NH3+ 161:sc= 0.528 (180deg=-0.355) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -169:sc= 2.28 (180deg=2.13) USER MOD Single : A 25 LYS NZ :NH3+ -159:sc= 0.247 (180deg=0.187) USER MOD Single : A 31 GLN : amide:sc= -1.22 K(o=-1.2,f=-5.8!) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.072) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 41 MET CE :methyl -165:sc= -0.0764 (180deg=-0.428) USER MOD Single : A 42 HIS : no HE2:sc= 0.605 K(o=0.61,f=-2.1!) USER MOD Single : A 43 ASN : amide:sc= 0.237 X(o=0.24,f=-0.031) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 SER OG : rot -11:sc= 1.04 USER MOD Single : A 53 LYS NZ :NH3+ -158:sc= 0.046 (180deg=-0.183!) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 108:sc= 2.28 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 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 82:sc= 0.0295 USER MOD Single : A 75 TYR OH : rot 20:sc= 0.832 USER MOD Single : A 76 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 19 0.557 -0.431 0.604 1.00 31.41 N ATOM 2 CA LYS A 19 1.032 -0.383 -0.794 1.00 73.42 C ATOM 3 C LYS A 19 -0.161 -0.176 -1.711 1.00 3.41 C ATOM 4 O LYS A 19 -0.709 -1.127 -2.265 1.00 63.24 O ATOM 5 CB LYS A 19 1.758 -1.687 -1.136 1.00 30.12 C ATOM 6 CG LYS A 19 2.833 -2.050 -0.121 1.00 53.00 C ATOM 7 CD LYS A 19 3.233 -3.513 -0.216 1.00 2.15 C ATOM 8 CE LYS A 19 4.135 -3.909 0.941 1.00 3.12 C ATOM 9 NZ LYS A 19 4.410 -5.367 0.967 1.00 0.30 N ATOM 0 HA LYS A 19 1.731 0.443 -0.926 1.00 73.42 H new ATOM 0 HB2 LYS A 19 1.031 -2.497 -1.194 1.00 30.12 H new ATOM 0 HB3 LYS A 19 2.213 -1.596 -2.122 1.00 30.12 H new ATOM 0 HG2 LYS A 19 3.710 -1.423 -0.281 1.00 53.00 H new ATOM 0 HG3 LYS A 19 2.469 -1.838 0.884 1.00 53.00 H new ATOM 0 HD2 LYS A 19 2.340 -4.138 -0.216 1.00 2.15 H new ATOM 0 HD3 LYS A 19 3.747 -3.692 -1.160 1.00 2.15 H new ATOM 0 HE2 LYS A 19 5.077 -3.365 0.867 1.00 3.12 H new ATOM 0 HE3 LYS A 19 3.668 -3.613 1.880 1.00 3.12 H new ATOM 0 HZ1 LYS A 19 5.029 -5.589 1.773 1.00 0.30 H new ATOM 0 HZ2 LYS A 19 3.515 -5.887 1.064 1.00 0.30 H new ATOM 0 HZ3 LYS A 19 4.879 -5.648 0.082 1.00 0.30 H new ATOM 25 N ASP A 20 -0.571 1.078 -1.845 1.00 72.34 N ATOM 26 CA ASP A 20 -1.866 1.394 -2.437 1.00 55.25 C ATOM 27 C ASP A 20 -1.985 2.878 -2.737 1.00 40.34 C ATOM 28 O ASP A 20 -3.089 3.418 -2.811 1.00 20.43 O ATOM 29 CB ASP A 20 -2.967 1.006 -1.451 1.00 24.35 C ATOM 30 CG ASP A 20 -2.745 1.629 -0.080 1.00 24.23 C ATOM 31 OD1 ASP A 20 -3.166 2.784 0.139 1.00 44.53 O ATOM 32 OD2 ASP A 20 -2.118 0.970 0.778 1.00 14.24 O ATOM 0 H ASP A 20 -0.029 1.891 -1.553 1.00 72.34 H new ATOM 0 HA ASP A 20 -1.963 0.840 -3.371 1.00 55.25 H new ATOM 0 HB2 ASP A 20 -3.933 1.324 -1.842 1.00 24.35 H new ATOM 0 HB3 ASP A 20 -3.003 -0.079 -1.355 1.00 24.35 H new ATOM 37 N LYS A 21 -0.860 3.534 -2.932 1.00 3.34 N ATOM 38 CA LYS A 21 -0.854 4.982 -3.039 1.00 32.01 C ATOM 39 C LYS A 21 -0.956 5.437 -4.490 1.00 44.43 C ATOM 40 O LYS A 21 -0.087 5.140 -5.310 1.00 61.03 O ATOM 41 CB LYS A 21 0.396 5.551 -2.368 1.00 14.02 C ATOM 42 CG LYS A 21 0.452 5.254 -0.875 1.00 64.22 C ATOM 43 CD LYS A 21 -0.758 5.832 -0.153 1.00 72.10 C ATOM 44 CE LYS A 21 -0.789 5.444 1.319 1.00 52.33 C ATOM 45 NZ LYS A 21 -1.023 3.987 1.520 1.00 1.34 N ATOM 0 H LYS A 21 0.056 3.094 -3.019 1.00 3.34 H new ATOM 0 HA LYS A 21 -1.733 5.366 -2.522 1.00 32.01 H new ATOM 0 HB2 LYS A 21 1.282 5.137 -2.850 1.00 14.02 H new ATOM 0 HB3 LYS A 21 0.425 6.630 -2.520 1.00 14.02 H new ATOM 0 HG2 LYS A 21 0.492 4.176 -0.717 1.00 64.22 H new ATOM 0 HG3 LYS A 21 1.365 5.673 -0.452 1.00 64.22 H new ATOM 0 HD2 LYS A 21 -0.746 6.918 -0.240 1.00 72.10 H new ATOM 0 HD3 LYS A 21 -1.669 5.483 -0.638 1.00 72.10 H new ATOM 0 HE2 LYS A 21 0.155 5.725 1.785 1.00 52.33 H new ATOM 0 HE3 LYS A 21 -1.574 6.008 1.824 1.00 52.33 H new ATOM 0 HZ1 LYS A 21 -1.221 3.802 2.524 1.00 1.34 H new ATOM 0 HZ2 LYS A 21 -1.835 3.683 0.946 1.00 1.34 H new ATOM 0 HZ3 LYS A 21 -0.177 3.456 1.231 1.00 1.34 H new ATOM 59 N ASP A 22 -2.044 6.140 -4.794 1.00 73.22 N ATOM 60 CA ASP A 22 -2.288 6.680 -6.128 1.00 30.52 C ATOM 61 C ASP A 22 -1.188 7.658 -6.522 1.00 22.32 C ATOM 62 O ASP A 22 -1.144 8.788 -6.028 1.00 1.03 O ATOM 63 CB ASP A 22 -3.636 7.414 -6.171 1.00 10.42 C ATOM 64 CG ASP A 22 -4.836 6.523 -5.909 1.00 13.04 C ATOM 65 OD1 ASP A 22 -4.949 5.973 -4.797 1.00 60.21 O ATOM 66 OD2 ASP A 22 -5.700 6.405 -6.801 1.00 74.03 O ATOM 0 H ASP A 22 -2.782 6.351 -4.122 1.00 73.22 H new ATOM 0 HA ASP A 22 -2.300 5.844 -6.827 1.00 30.52 H new ATOM 0 HB2 ASP A 22 -3.624 8.216 -5.433 1.00 10.42 H new ATOM 0 HB3 ASP A 22 -3.751 7.882 -7.148 1.00 10.42 H new ATOM 71 N LEU A 23 -0.309 7.235 -7.413 1.00 61.32 N ATOM 72 CA LEU A 23 0.768 8.096 -7.866 1.00 15.12 C ATOM 73 C LEU A 23 0.318 8.890 -9.090 1.00 13.03 C ATOM 74 O LEU A 23 0.198 10.116 -9.050 1.00 54.23 O ATOM 75 CB LEU A 23 2.005 7.259 -8.213 1.00 31.32 C ATOM 76 CG LEU A 23 3.285 8.067 -8.458 1.00 5.25 C ATOM 77 CD1 LEU A 23 3.752 8.746 -7.178 1.00 30.25 C ATOM 78 CD2 LEU A 23 4.384 7.178 -9.017 1.00 22.00 C ATOM 0 H LEU A 23 -0.319 6.306 -7.835 1.00 61.32 H new ATOM 0 HA LEU A 23 1.025 8.789 -7.065 1.00 15.12 H new ATOM 0 HB2 LEU A 23 2.188 6.554 -7.402 1.00 31.32 H new ATOM 0 HB3 LEU A 23 1.789 6.670 -9.104 1.00 31.32 H new ATOM 0 HG LEU A 23 3.059 8.840 -9.193 1.00 5.25 H new ATOM 0 HD11 LEU A 23 4.661 9.313 -7.378 1.00 30.25 H new ATOM 0 HD12 LEU A 23 2.975 9.421 -6.820 1.00 30.25 H new ATOM 0 HD13 LEU A 23 3.955 7.991 -6.419 1.00 30.25 H new ATOM 0 HD21 LEU A 23 5.283 7.772 -9.183 1.00 22.00 H new ATOM 0 HD22 LEU A 23 4.602 6.380 -8.308 1.00 22.00 H new ATOM 0 HD23 LEU A 23 4.056 6.744 -9.962 1.00 22.00 H new ATOM 90 N LEU A 24 0.008 8.169 -10.155 1.00 62.45 N ATOM 91 CA LEU A 24 -0.439 8.768 -11.404 1.00 73.41 C ATOM 92 C LEU A 24 -1.896 8.410 -11.639 1.00 51.14 C ATOM 93 O LEU A 24 -2.298 7.275 -11.401 1.00 40.22 O ATOM 94 CB LEU A 24 0.405 8.242 -12.567 1.00 41.34 C ATOM 95 CG LEU A 24 1.918 8.368 -12.389 1.00 41.20 C ATOM 96 CD1 LEU A 24 2.637 7.605 -13.486 1.00 63.22 C ATOM 97 CD2 LEU A 24 2.339 9.830 -12.395 1.00 22.34 C ATOM 0 H LEU A 24 0.059 7.151 -10.179 1.00 62.45 H new ATOM 0 HA LEU A 24 -0.329 9.851 -11.342 1.00 73.41 H new ATOM 0 HB2 LEU A 24 0.161 7.191 -12.725 1.00 41.34 H new ATOM 0 HB3 LEU A 24 0.117 8.775 -13.473 1.00 41.34 H new ATOM 0 HG LEU A 24 2.191 7.939 -11.425 1.00 41.20 H new ATOM 0 HD11 LEU A 24 3.714 7.701 -13.350 1.00 63.22 H new ATOM 0 HD12 LEU A 24 2.358 6.552 -13.440 1.00 63.22 H new ATOM 0 HD13 LEU A 24 2.356 8.013 -14.457 1.00 63.22 H new ATOM 0 HD21 LEU A 24 3.419 9.898 -12.267 1.00 22.34 H new ATOM 0 HD22 LEU A 24 2.057 10.286 -13.344 1.00 22.34 H new ATOM 0 HD23 LEU A 24 1.843 10.355 -11.578 1.00 22.34 H new ATOM 109 N LYS A 25 -2.684 9.367 -12.101 1.00 4.12 N ATOM 110 CA LYS A 25 -4.100 9.127 -12.340 1.00 24.55 C ATOM 111 C LYS A 25 -4.474 9.475 -13.772 1.00 63.22 C ATOM 112 O LYS A 25 -4.356 10.627 -14.189 1.00 45.13 O ATOM 113 CB LYS A 25 -4.973 9.932 -11.369 1.00 63.54 C ATOM 114 CG LYS A 25 -5.156 9.282 -10.002 1.00 61.32 C ATOM 115 CD LYS A 25 -3.917 9.392 -9.124 1.00 51.44 C ATOM 116 CE LYS A 25 -3.611 10.835 -8.753 1.00 12.12 C ATOM 117 NZ LYS A 25 -2.559 10.925 -7.704 1.00 51.10 N ATOM 0 H LYS A 25 -2.371 10.313 -12.318 1.00 4.12 H new ATOM 0 HA LYS A 25 -4.282 8.065 -12.173 1.00 24.55 H new ATOM 0 HB2 LYS A 25 -4.529 10.918 -11.233 1.00 63.54 H new ATOM 0 HB3 LYS A 25 -5.954 10.083 -11.820 1.00 63.54 H new ATOM 0 HG2 LYS A 25 -5.999 9.749 -9.493 1.00 61.32 H new ATOM 0 HG3 LYS A 25 -5.408 8.230 -10.136 1.00 61.32 H new ATOM 0 HD2 LYS A 25 -4.062 8.807 -8.216 1.00 51.44 H new ATOM 0 HD3 LYS A 25 -3.062 8.962 -9.647 1.00 51.44 H new ATOM 0 HE2 LYS A 25 -3.286 11.377 -9.641 1.00 12.12 H new ATOM 0 HE3 LYS A 25 -4.521 11.320 -8.398 1.00 12.12 H new ATOM 0 HZ1 LYS A 25 -2.622 11.847 -7.228 1.00 51.10 H new ATOM 0 HZ2 LYS A 25 -2.698 10.165 -7.007 1.00 51.10 H new ATOM 0 HZ3 LYS A 25 -1.622 10.825 -8.143 1.00 51.10 H new ATOM 131 N GLY A 26 -4.908 8.471 -14.520 1.00 25.45 N ATOM 132 CA GLY A 26 -5.375 8.700 -15.873 1.00 33.33 C ATOM 133 C GLY A 26 -4.335 8.360 -16.921 1.00 3.12 C ATOM 134 O GLY A 26 -4.527 8.637 -18.105 1.00 65.52 O ATOM 0 H GLY A 26 -4.945 7.499 -14.213 1.00 25.45 H new ATOM 0 HA2 GLY A 26 -6.270 8.103 -16.049 1.00 33.33 H new ATOM 0 HA3 GLY A 26 -5.663 9.746 -15.980 1.00 33.33 H new ATOM 138 N LEU A 27 -3.240 7.753 -16.493 1.00 52.30 N ATOM 139 CA LEU A 27 -2.158 7.412 -17.408 1.00 44.02 C ATOM 140 C LEU A 27 -2.186 5.931 -17.758 1.00 13.31 C ATOM 141 O LEU A 27 -2.297 5.076 -16.878 1.00 33.32 O ATOM 142 CB LEU A 27 -0.788 7.772 -16.810 1.00 52.41 C ATOM 143 CG LEU A 27 -0.447 9.269 -16.747 1.00 52.44 C ATOM 144 CD1 LEU A 27 -1.258 9.977 -15.671 1.00 33.43 C ATOM 145 CD2 LEU A 27 1.042 9.462 -16.503 1.00 74.30 C ATOM 0 H LEU A 27 -3.075 7.486 -15.522 1.00 52.30 H new ATOM 0 HA LEU A 27 -2.308 7.995 -18.317 1.00 44.02 H new ATOM 0 HB2 LEU A 27 -0.738 7.367 -15.799 1.00 52.41 H new ATOM 0 HB3 LEU A 27 -0.017 7.269 -17.394 1.00 52.41 H new ATOM 0 HG LEU A 27 -0.708 9.713 -17.708 1.00 52.44 H new ATOM 0 HD11 LEU A 27 -0.993 11.034 -15.652 1.00 33.43 H new ATOM 0 HD12 LEU A 27 -2.321 9.873 -15.889 1.00 33.43 H new ATOM 0 HD13 LEU A 27 -1.041 9.532 -14.700 1.00 33.43 H new ATOM 0 HD21 LEU A 27 1.269 10.527 -16.461 1.00 74.30 H new ATOM 0 HD22 LEU A 27 1.320 8.994 -15.558 1.00 74.30 H new ATOM 0 HD23 LEU A 27 1.606 9.003 -17.315 1.00 74.30 H new ATOM 157 N ASP A 28 -2.105 5.636 -19.048 1.00 21.21 N ATOM 158 CA ASP A 28 -1.968 4.260 -19.513 1.00 3.43 C ATOM 159 C ASP A 28 -0.499 3.849 -19.433 1.00 13.40 C ATOM 160 O ASP A 28 0.363 4.691 -19.200 1.00 4.00 O ATOM 161 CB ASP A 28 -2.495 4.124 -20.949 1.00 21.34 C ATOM 162 CG ASP A 28 -2.447 2.695 -21.461 1.00 12.21 C ATOM 163 OD1 ASP A 28 -3.365 1.915 -21.151 1.00 44.42 O ATOM 164 OD2 ASP A 28 -1.479 2.345 -22.165 1.00 3.33 O ATOM 0 H ASP A 28 -2.132 6.332 -19.794 1.00 21.21 H new ATOM 0 HA ASP A 28 -2.559 3.600 -18.878 1.00 3.43 H new ATOM 0 HB2 ASP A 28 -3.523 4.485 -20.990 1.00 21.34 H new ATOM 0 HB3 ASP A 28 -1.907 4.761 -21.609 1.00 21.34 H new ATOM 169 N GLN A 29 -0.213 2.570 -19.643 1.00 23.41 N ATOM 170 CA GLN A 29 1.146 2.045 -19.516 1.00 41.20 C ATOM 171 C GLN A 29 2.115 2.732 -20.472 1.00 74.45 C ATOM 172 O GLN A 29 3.284 2.917 -20.146 1.00 45.04 O ATOM 173 CB GLN A 29 1.153 0.543 -19.771 1.00 33.33 C ATOM 174 CG GLN A 29 0.239 -0.221 -18.839 1.00 20.03 C ATOM 175 CD GLN A 29 0.240 -1.709 -19.103 1.00 70.44 C ATOM 176 OE1 GLN A 29 1.005 -2.456 -18.495 1.00 61.14 O ATOM 177 NE2 GLN A 29 -0.604 -2.148 -20.020 1.00 21.24 N ATOM 0 H GLN A 29 -0.908 1.871 -19.904 1.00 23.41 H new ATOM 0 HA GLN A 29 1.480 2.249 -18.499 1.00 41.20 H new ATOM 0 HB2 GLN A 29 0.852 0.354 -20.801 1.00 33.33 H new ATOM 0 HB3 GLN A 29 2.170 0.167 -19.662 1.00 33.33 H new ATOM 0 HG2 GLN A 29 0.545 -0.040 -17.809 1.00 20.03 H new ATOM 0 HG3 GLN A 29 -0.777 0.160 -18.941 1.00 20.03 H new ATOM 0 HE21 GLN A 29 -1.221 -1.493 -20.500 1.00 21.24 H new ATOM 0 HE22 GLN A 29 -0.638 -3.142 -20.248 1.00 21.24 H new ATOM 186 N GLU A 30 1.629 3.109 -21.647 1.00 4.23 N ATOM 187 CA GLU A 30 2.471 3.771 -22.635 1.00 45.33 C ATOM 188 C GLU A 30 2.813 5.196 -22.201 1.00 14.34 C ATOM 189 O GLU A 30 3.872 5.722 -22.542 1.00 63.14 O ATOM 190 CB GLU A 30 1.788 3.770 -24.003 1.00 42.01 C ATOM 191 CG GLU A 30 0.380 4.341 -23.986 1.00 63.23 C ATOM 192 CD GLU A 30 -0.325 4.160 -25.308 1.00 25.24 C ATOM 193 OE1 GLU A 30 -0.853 3.055 -25.558 1.00 40.23 O ATOM 194 OE2 GLU A 30 -0.350 5.116 -26.107 1.00 32.43 O ATOM 0 H GLU A 30 0.662 2.969 -21.939 1.00 4.23 H new ATOM 0 HA GLU A 30 3.405 3.214 -22.713 1.00 45.33 H new ATOM 0 HB2 GLU A 30 2.395 4.345 -24.702 1.00 42.01 H new ATOM 0 HB3 GLU A 30 1.751 2.748 -24.379 1.00 42.01 H new ATOM 0 HG2 GLU A 30 -0.197 3.856 -23.199 1.00 63.23 H new ATOM 0 HG3 GLU A 30 0.423 5.402 -23.742 1.00 63.23 H new ATOM 201 N GLN A 31 1.921 5.807 -21.432 1.00 23.13 N ATOM 202 CA GLN A 31 2.153 7.149 -20.911 1.00 61.40 C ATOM 203 C GLN A 31 2.942 7.066 -19.607 1.00 4.30 C ATOM 204 O GLN A 31 3.869 7.841 -19.369 1.00 24.51 O ATOM 205 CB GLN A 31 0.820 7.866 -20.681 1.00 62.40 C ATOM 206 CG GLN A 31 0.962 9.343 -20.342 1.00 63.30 C ATOM 207 CD GLN A 31 1.443 10.180 -21.516 1.00 34.44 C ATOM 208 OE1 GLN A 31 2.176 9.706 -22.384 1.00 13.25 O ATOM 209 NE2 GLN A 31 1.036 11.439 -21.545 1.00 70.10 N ATOM 0 H GLN A 31 1.030 5.395 -21.155 1.00 23.13 H new ATOM 0 HA GLN A 31 2.730 7.719 -21.639 1.00 61.40 H new ATOM 0 HB2 GLN A 31 0.207 7.767 -21.576 1.00 62.40 H new ATOM 0 HB3 GLN A 31 0.286 7.368 -19.872 1.00 62.40 H new ATOM 0 HG2 GLN A 31 0.000 9.725 -20.001 1.00 63.30 H new ATOM 0 HG3 GLN A 31 1.661 9.454 -19.513 1.00 63.30 H new ATOM 0 HE21 GLN A 31 0.429 11.796 -20.807 1.00 70.10 H new ATOM 0 HE22 GLN A 31 1.330 12.053 -22.305 1.00 70.10 H new ATOM 218 N ALA A 32 2.575 6.094 -18.778 1.00 30.52 N ATOM 219 CA ALA A 32 3.261 5.835 -17.517 1.00 42.13 C ATOM 220 C ALA A 32 4.685 5.355 -17.767 1.00 34.23 C ATOM 221 O ALA A 32 5.526 5.385 -16.869 1.00 71.21 O ATOM 222 CB ALA A 32 2.494 4.812 -16.690 1.00 52.33 C ATOM 0 H ALA A 32 1.794 5.464 -18.961 1.00 30.52 H new ATOM 0 HA ALA A 32 3.306 6.769 -16.957 1.00 42.13 H new ATOM 0 HB1 ALA A 32 3.022 4.632 -15.753 1.00 52.33 H new ATOM 0 HB2 ALA A 32 1.495 5.192 -16.477 1.00 52.33 H new ATOM 0 HB3 ALA A 32 2.416 3.879 -17.247 1.00 52.33 H new ATOM 228 N ASN A 33 4.934 4.894 -18.990 1.00 64.24 N ATOM 229 CA ASN A 33 6.258 4.437 -19.408 1.00 35.35 C ATOM 230 C ASN A 33 7.322 5.492 -19.098 1.00 51.04 C ATOM 231 O ASN A 33 8.432 5.166 -18.676 1.00 74.04 O ATOM 232 CB ASN A 33 6.253 4.138 -20.909 1.00 32.24 C ATOM 233 CG ASN A 33 7.556 3.534 -21.393 1.00 31.41 C ATOM 234 OD1 ASN A 33 8.500 4.245 -21.729 1.00 74.13 O ATOM 235 ND2 ASN A 33 7.607 2.213 -21.452 1.00 23.45 N ATOM 0 H ASN A 33 4.224 4.826 -19.720 1.00 64.24 H new ATOM 0 HA ASN A 33 6.498 3.529 -18.854 1.00 35.35 H new ATOM 0 HB2 ASN A 33 5.435 3.454 -21.136 1.00 32.24 H new ATOM 0 HB3 ASN A 33 6.059 5.060 -21.458 1.00 32.24 H new ATOM 0 HD21 ASN A 33 8.452 1.750 -21.786 1.00 23.45 H new ATOM 0 HD22 ASN A 33 6.801 1.658 -21.164 1.00 23.45 H new ATOM 242 N GLU A 34 6.957 6.757 -19.305 1.00 73.34 N ATOM 243 CA GLU A 34 7.834 7.892 -19.007 1.00 60.52 C ATOM 244 C GLU A 34 8.257 7.886 -17.542 1.00 21.12 C ATOM 245 O GLU A 34 9.382 8.244 -17.198 1.00 22.22 O ATOM 246 CB GLU A 34 7.104 9.204 -19.303 1.00 44.25 C ATOM 247 CG GLU A 34 6.817 9.438 -20.776 1.00 5.14 C ATOM 248 CD GLU A 34 8.045 9.873 -21.545 1.00 65.23 C ATOM 249 OE1 GLU A 34 8.312 11.092 -21.600 1.00 33.22 O ATOM 250 OE2 GLU A 34 8.749 9.005 -22.098 1.00 13.02 O ATOM 0 H GLU A 34 6.048 7.025 -19.683 1.00 73.34 H new ATOM 0 HA GLU A 34 8.721 7.805 -19.634 1.00 60.52 H new ATOM 0 HB2 GLU A 34 6.162 9.214 -18.755 1.00 44.25 H new ATOM 0 HB3 GLU A 34 7.702 10.033 -18.925 1.00 44.25 H new ATOM 0 HG2 GLU A 34 6.423 8.522 -21.216 1.00 5.14 H new ATOM 0 HG3 GLU A 34 6.042 10.198 -20.875 1.00 5.14 H new ATOM 257 N VAL A 35 7.338 7.466 -16.688 1.00 2.21 N ATOM 258 CA VAL A 35 7.541 7.511 -15.254 1.00 44.43 C ATOM 259 C VAL A 35 8.232 6.249 -14.747 1.00 4.13 C ATOM 260 O VAL A 35 9.218 6.329 -14.018 1.00 14.35 O ATOM 261 CB VAL A 35 6.195 7.699 -14.524 1.00 61.31 C ATOM 262 CG1 VAL A 35 6.374 7.630 -13.018 1.00 34.10 C ATOM 263 CG2 VAL A 35 5.557 9.020 -14.932 1.00 11.22 C ATOM 0 H VAL A 35 6.434 7.086 -16.970 1.00 2.21 H new ATOM 0 HA VAL A 35 8.188 8.362 -15.041 1.00 44.43 H new ATOM 0 HB VAL A 35 5.531 6.885 -14.816 1.00 61.31 H new ATOM 0 HG11 VAL A 35 5.409 7.766 -12.530 1.00 34.10 H new ATOM 0 HG12 VAL A 35 6.785 6.658 -12.745 1.00 34.10 H new ATOM 0 HG13 VAL A 35 7.057 8.416 -12.696 1.00 34.10 H new ATOM 0 HG21 VAL A 35 4.608 9.142 -14.411 1.00 11.22 H new ATOM 0 HG22 VAL A 35 6.223 9.842 -14.670 1.00 11.22 H new ATOM 0 HG23 VAL A 35 5.383 9.023 -16.008 1.00 11.22 H new ATOM 273 N ILE A 36 7.725 5.086 -15.150 1.00 30.32 N ATOM 274 CA ILE A 36 8.244 3.809 -14.657 1.00 62.10 C ATOM 275 C ILE A 36 9.741 3.668 -14.941 1.00 31.23 C ATOM 276 O ILE A 36 10.484 3.093 -14.142 1.00 70.44 O ATOM 277 CB ILE A 36 7.473 2.604 -15.256 1.00 40.42 C ATOM 278 CG1 ILE A 36 7.961 1.291 -14.635 1.00 74.25 C ATOM 279 CG2 ILE A 36 7.612 2.561 -16.772 1.00 3.11 C ATOM 280 CD1 ILE A 36 7.224 0.067 -15.130 1.00 5.11 C ATOM 0 H ILE A 36 6.957 5.000 -15.815 1.00 30.32 H new ATOM 0 HA ILE A 36 8.094 3.805 -13.577 1.00 62.10 H new ATOM 0 HB ILE A 36 6.417 2.730 -15.018 1.00 40.42 H new ATOM 0 HG12 ILE A 36 9.024 1.173 -14.847 1.00 74.25 H new ATOM 0 HG13 ILE A 36 7.857 1.352 -13.552 1.00 74.25 H new ATOM 0 HG21 ILE A 36 7.061 1.706 -17.164 1.00 3.11 H new ATOM 0 HG22 ILE A 36 7.210 3.479 -17.200 1.00 3.11 H new ATOM 0 HG23 ILE A 36 8.665 2.467 -17.038 1.00 3.11 H new ATOM 0 HD11 ILE A 36 7.627 -0.822 -14.644 1.00 5.11 H new ATOM 0 HD12 ILE A 36 6.164 0.160 -14.894 1.00 5.11 H new ATOM 0 HD13 ILE A 36 7.349 -0.021 -16.209 1.00 5.11 H new ATOM 292 N ALA A 37 10.183 4.228 -16.064 1.00 63.14 N ATOM 293 CA ALA A 37 11.594 4.201 -16.427 1.00 33.11 C ATOM 294 C ALA A 37 12.439 4.893 -15.364 1.00 21.41 C ATOM 295 O ALA A 37 13.539 4.440 -15.041 1.00 44.12 O ATOM 296 CB ALA A 37 11.811 4.855 -17.784 1.00 34.01 C ATOM 0 H ALA A 37 9.583 4.705 -16.737 1.00 63.14 H new ATOM 0 HA ALA A 37 11.907 3.159 -16.490 1.00 33.11 H new ATOM 0 HB1 ALA A 37 12.871 4.825 -18.037 1.00 34.01 H new ATOM 0 HB2 ALA A 37 11.241 4.318 -18.542 1.00 34.01 H new ATOM 0 HB3 ALA A 37 11.476 5.892 -17.746 1.00 34.01 H new ATOM 302 N VAL A 38 11.903 5.980 -14.817 1.00 34.21 N ATOM 303 CA VAL A 38 12.568 6.747 -13.768 1.00 11.04 C ATOM 304 C VAL A 38 12.762 5.903 -12.508 1.00 44.31 C ATOM 305 O VAL A 38 13.851 5.874 -11.925 1.00 53.24 O ATOM 306 CB VAL A 38 11.754 8.013 -13.416 1.00 31.03 C ATOM 307 CG1 VAL A 38 12.314 8.707 -12.185 1.00 24.53 C ATOM 308 CG2 VAL A 38 11.721 8.969 -14.598 1.00 63.50 C ATOM 0 H VAL A 38 10.994 6.355 -15.089 1.00 34.21 H new ATOM 0 HA VAL A 38 13.546 7.042 -14.149 1.00 11.04 H new ATOM 0 HB VAL A 38 10.734 7.702 -13.188 1.00 31.03 H new ATOM 0 HG11 VAL A 38 11.719 9.593 -11.965 1.00 24.53 H new ATOM 0 HG12 VAL A 38 12.278 8.025 -11.335 1.00 24.53 H new ATOM 0 HG13 VAL A 38 13.347 9.001 -12.371 1.00 24.53 H new ATOM 0 HG21 VAL A 38 11.144 9.855 -14.333 1.00 63.50 H new ATOM 0 HG22 VAL A 38 12.738 9.263 -14.857 1.00 63.50 H new ATOM 0 HG23 VAL A 38 11.257 8.476 -15.452 1.00 63.50 H new ATOM 318 N LEU A 39 11.703 5.211 -12.099 1.00 10.42 N ATOM 319 CA LEU A 39 11.746 4.384 -10.899 1.00 54.30 C ATOM 320 C LEU A 39 12.747 3.244 -11.065 1.00 32.33 C ATOM 321 O LEU A 39 13.594 3.015 -10.196 1.00 41.52 O ATOM 322 CB LEU A 39 10.355 3.819 -10.556 1.00 72.20 C ATOM 323 CG LEU A 39 9.345 4.817 -9.970 1.00 32.31 C ATOM 324 CD1 LEU A 39 9.965 5.616 -8.838 1.00 63.05 C ATOM 325 CD2 LEU A 39 8.803 5.745 -11.041 1.00 71.14 C ATOM 0 H LEU A 39 10.804 5.207 -12.582 1.00 10.42 H new ATOM 0 HA LEU A 39 12.068 5.020 -10.074 1.00 54.30 H new ATOM 0 HB2 LEU A 39 9.927 3.389 -11.462 1.00 72.20 H new ATOM 0 HB3 LEU A 39 10.482 3.003 -9.845 1.00 72.20 H new ATOM 0 HG LEU A 39 8.511 4.242 -9.568 1.00 32.31 H new ATOM 0 HD11 LEU A 39 9.229 6.315 -8.441 1.00 63.05 H new ATOM 0 HD12 LEU A 39 10.285 4.938 -8.047 1.00 63.05 H new ATOM 0 HD13 LEU A 39 10.826 6.169 -9.212 1.00 63.05 H new ATOM 0 HD21 LEU A 39 8.091 6.439 -10.595 1.00 71.14 H new ATOM 0 HD22 LEU A 39 9.625 6.305 -11.487 1.00 71.14 H new ATOM 0 HD23 LEU A 39 8.303 5.158 -11.812 1.00 71.14 H new ATOM 337 N GLN A 40 12.670 2.549 -12.194 1.00 43.02 N ATOM 338 CA GLN A 40 13.562 1.424 -12.456 1.00 44.52 C ATOM 339 C GLN A 40 15.011 1.898 -12.545 1.00 45.44 C ATOM 340 O GLN A 40 15.934 1.181 -12.161 1.00 44.32 O ATOM 341 CB GLN A 40 13.168 0.702 -13.747 1.00 35.42 C ATOM 342 CG GLN A 40 11.721 0.236 -13.766 1.00 22.45 C ATOM 343 CD GLN A 40 11.379 -0.543 -15.018 1.00 51.25 C ATOM 344 OE1 GLN A 40 11.002 0.032 -16.040 1.00 54.24 O ATOM 345 NE2 GLN A 40 11.487 -1.858 -14.943 1.00 52.53 N ATOM 0 H GLN A 40 12.002 2.743 -12.940 1.00 43.02 H new ATOM 0 HA GLN A 40 13.470 0.723 -11.626 1.00 44.52 H new ATOM 0 HB2 GLN A 40 13.337 1.369 -14.593 1.00 35.42 H new ATOM 0 HB3 GLN A 40 13.821 -0.160 -13.885 1.00 35.42 H new ATOM 0 HG2 GLN A 40 11.532 -0.387 -12.892 1.00 22.45 H new ATOM 0 HG3 GLN A 40 11.063 1.102 -13.689 1.00 22.45 H new ATOM 0 HE21 GLN A 40 11.803 -2.295 -14.077 1.00 52.53 H new ATOM 0 HE22 GLN A 40 11.254 -2.436 -15.751 1.00 52.53 H new ATOM 354 N MET A 41 15.195 3.123 -13.033 1.00 24.03 N ATOM 355 CA MET A 41 16.523 3.723 -13.154 1.00 72.40 C ATOM 356 C MET A 41 17.160 3.930 -11.783 1.00 24.44 C ATOM 357 O MET A 41 18.379 3.887 -11.637 1.00 22.32 O ATOM 358 CB MET A 41 16.426 5.066 -13.887 1.00 64.31 C ATOM 359 CG MET A 41 17.757 5.800 -14.017 1.00 71.12 C ATOM 360 SD MET A 41 17.576 7.466 -14.687 1.00 42.41 S ATOM 361 CE MET A 41 16.863 7.110 -16.293 1.00 5.50 C ATOM 0 H MET A 41 14.435 3.724 -13.353 1.00 24.03 H new ATOM 0 HA MET A 41 17.152 3.040 -13.725 1.00 72.40 H new ATOM 0 HB2 MET A 41 16.018 4.896 -14.883 1.00 64.31 H new ATOM 0 HB3 MET A 41 15.720 5.706 -13.359 1.00 64.31 H new ATOM 0 HG2 MET A 41 18.232 5.857 -13.038 1.00 71.12 H new ATOM 0 HG3 MET A 41 18.422 5.225 -14.661 1.00 71.12 H new ATOM 0 HE1 MET A 41 16.937 7.993 -16.928 1.00 5.50 H new ATOM 0 HE2 MET A 41 17.403 6.284 -16.756 1.00 5.50 H new ATOM 0 HE3 MET A 41 15.815 6.836 -16.173 1.00 5.50 H new ATOM 371 N HIS A 42 16.328 4.152 -10.775 1.00 13.12 N ATOM 372 CA HIS A 42 16.822 4.407 -9.427 1.00 64.34 C ATOM 373 C HIS A 42 16.800 3.143 -8.582 1.00 4.42 C ATOM 374 O HIS A 42 17.081 3.183 -7.383 1.00 24.21 O ATOM 375 CB HIS A 42 16.007 5.511 -8.755 1.00 74.01 C ATOM 376 CG HIS A 42 16.318 6.876 -9.282 1.00 73.24 C ATOM 377 ND1 HIS A 42 15.787 8.028 -8.751 1.00 41.30 N ATOM 378 CD2 HIS A 42 17.128 7.270 -10.293 1.00 21.40 C ATOM 379 CE1 HIS A 42 16.256 9.068 -9.411 1.00 25.50 C ATOM 380 NE2 HIS A 42 17.072 8.637 -10.352 1.00 34.34 N ATOM 0 H HIS A 42 15.312 4.161 -10.863 1.00 13.12 H new ATOM 0 HA HIS A 42 17.857 4.738 -9.510 1.00 64.34 H new ATOM 0 HB2 HIS A 42 14.946 5.307 -8.896 1.00 74.01 H new ATOM 0 HB3 HIS A 42 16.196 5.491 -7.682 1.00 74.01 H new ATOM 0 HD1 HIS A 42 15.133 8.071 -7.969 1.00 41.30 H new ATOM 0 HD2 HIS A 42 17.711 6.625 -10.934 1.00 21.40 H new ATOM 0 HE1 HIS A 42 16.012 10.101 -9.214 1.00 25.50 H new ATOM 389 N ASN A 43 16.470 2.025 -9.226 1.00 33.14 N ATOM 390 CA ASN A 43 16.434 0.717 -8.570 1.00 23.14 C ATOM 391 C ASN A 43 15.541 0.757 -7.331 1.00 63.11 C ATOM 392 O ASN A 43 15.896 0.240 -6.270 1.00 54.11 O ATOM 393 CB ASN A 43 17.849 0.263 -8.188 1.00 45.12 C ATOM 394 CG ASN A 43 17.961 -1.249 -8.066 1.00 14.14 C ATOM 395 OD1 ASN A 43 18.328 -1.930 -9.021 1.00 64.11 O ATOM 396 ND2 ASN A 43 17.638 -1.785 -6.901 1.00 70.31 N ATOM 0 H ASN A 43 16.220 1.999 -10.215 1.00 33.14 H new ATOM 0 HA ASN A 43 16.017 -0.002 -9.275 1.00 23.14 H new ATOM 0 HB2 ASN A 43 18.556 0.617 -8.938 1.00 45.12 H new ATOM 0 HB3 ASN A 43 18.132 0.723 -7.241 1.00 45.12 H new ATOM 0 HD21 ASN A 43 17.689 -2.796 -6.773 1.00 70.31 H new ATOM 0 HD22 ASN A 43 17.338 -1.188 -6.131 1.00 70.31 H new ATOM 403 N ILE A 44 14.391 1.398 -7.461 1.00 64.03 N ATOM 404 CA ILE A 44 13.410 1.406 -6.392 1.00 33.53 C ATOM 405 C ILE A 44 12.295 0.430 -6.742 1.00 55.33 C ATOM 406 O ILE A 44 11.883 0.339 -7.901 1.00 65.13 O ATOM 407 CB ILE A 44 12.848 2.827 -6.122 1.00 64.15 C ATOM 408 CG1 ILE A 44 11.792 2.795 -5.011 1.00 21.31 C ATOM 409 CG2 ILE A 44 12.275 3.434 -7.391 1.00 62.54 C ATOM 410 CD1 ILE A 44 11.272 4.165 -4.625 1.00 32.53 C ATOM 0 H ILE A 44 14.116 1.918 -8.294 1.00 64.03 H new ATOM 0 HA ILE A 44 13.897 1.092 -5.469 1.00 33.53 H new ATOM 0 HB ILE A 44 13.673 3.456 -5.788 1.00 64.15 H new ATOM 0 HG12 ILE A 44 10.955 2.177 -5.335 1.00 21.31 H new ATOM 0 HG13 ILE A 44 12.219 2.317 -4.130 1.00 21.31 H new ATOM 0 HG21 ILE A 44 11.888 4.430 -7.175 1.00 62.54 H new ATOM 0 HG22 ILE A 44 13.058 3.505 -8.146 1.00 62.54 H new ATOM 0 HG23 ILE A 44 11.468 2.803 -7.764 1.00 62.54 H new ATOM 0 HD11 ILE A 44 10.529 4.063 -3.834 1.00 32.53 H new ATOM 0 HD12 ILE A 44 12.098 4.781 -4.269 1.00 32.53 H new ATOM 0 HD13 ILE A 44 10.814 4.638 -5.494 1.00 32.53 H new ATOM 422 N GLU A 45 11.850 -0.324 -5.750 1.00 23.42 N ATOM 423 CA GLU A 45 10.889 -1.394 -5.968 1.00 52.52 C ATOM 424 C GLU A 45 9.530 -0.847 -6.388 1.00 35.41 C ATOM 425 O GLU A 45 8.814 -0.243 -5.588 1.00 41.44 O ATOM 426 CB GLU A 45 10.756 -2.236 -4.703 1.00 1.23 C ATOM 427 CG GLU A 45 12.086 -2.775 -4.209 1.00 1.42 C ATOM 428 CD GLU A 45 11.934 -3.745 -3.062 1.00 60.23 C ATOM 429 OE1 GLU A 45 11.939 -3.301 -1.894 1.00 12.24 O ATOM 430 OE2 GLU A 45 11.819 -4.962 -3.327 1.00 34.02 O ATOM 0 H GLU A 45 12.141 -0.214 -4.779 1.00 23.42 H new ATOM 0 HA GLU A 45 11.257 -2.021 -6.781 1.00 52.52 H new ATOM 0 HB2 GLU A 45 10.300 -1.633 -3.918 1.00 1.23 H new ATOM 0 HB3 GLU A 45 10.081 -3.070 -4.897 1.00 1.23 H new ATOM 0 HG2 GLU A 45 12.600 -3.271 -5.032 1.00 1.42 H new ATOM 0 HG3 GLU A 45 12.716 -1.943 -3.894 1.00 1.42 H new ATOM 437 N ALA A 46 9.186 -1.060 -7.650 1.00 11.23 N ATOM 438 CA ALA A 46 7.933 -0.572 -8.194 1.00 22.03 C ATOM 439 C ALA A 46 6.929 -1.706 -8.348 1.00 70.44 C ATOM 440 O ALA A 46 7.248 -2.768 -8.881 1.00 11.03 O ATOM 441 CB ALA A 46 8.178 0.106 -9.533 1.00 41.01 C ATOM 0 H ALA A 46 9.763 -1.571 -8.318 1.00 11.23 H new ATOM 0 HA ALA A 46 7.514 0.156 -7.499 1.00 22.03 H new ATOM 0 HB1 ALA A 46 7.232 0.470 -9.935 1.00 41.01 H new ATOM 0 HB2 ALA A 46 8.861 0.945 -9.397 1.00 41.01 H new ATOM 0 HB3 ALA A 46 8.617 -0.610 -10.228 1.00 41.01 H new ATOM 447 N ASN A 47 5.722 -1.479 -7.858 1.00 5.43 N ATOM 448 CA ASN A 47 4.634 -2.434 -8.001 1.00 10.00 C ATOM 449 C ASN A 47 3.575 -1.865 -8.937 1.00 41.11 C ATOM 450 O ASN A 47 3.441 -0.645 -9.069 1.00 22.33 O ATOM 451 CB ASN A 47 4.020 -2.763 -6.636 1.00 40.20 C ATOM 452 CG ASN A 47 4.924 -3.616 -5.762 1.00 12.32 C ATOM 453 OD1 ASN A 47 4.864 -4.847 -5.804 1.00 5.23 O ATOM 454 ND2 ASN A 47 5.764 -2.973 -4.963 1.00 43.21 N ATOM 0 H ASN A 47 5.468 -0.631 -7.351 1.00 5.43 H new ATOM 0 HA ASN A 47 5.028 -3.357 -8.425 1.00 10.00 H new ATOM 0 HB2 ASN A 47 3.793 -1.834 -6.114 1.00 40.20 H new ATOM 0 HB3 ASN A 47 3.074 -3.284 -6.786 1.00 40.20 H new ATOM 0 HD21 ASN A 47 6.391 -3.498 -4.354 1.00 43.21 H new ATOM 0 HD22 ASN A 47 5.783 -1.953 -4.958 1.00 43.21 H new ATOM 461 N LYS A 48 2.817 -2.743 -9.574 1.00 60.12 N ATOM 462 CA LYS A 48 1.880 -2.333 -10.609 1.00 34.12 C ATOM 463 C LYS A 48 0.454 -2.277 -10.059 1.00 11.14 C ATOM 464 O LYS A 48 -0.118 -3.302 -9.681 1.00 40.32 O ATOM 465 CB LYS A 48 1.957 -3.312 -11.785 1.00 41.33 C ATOM 466 CG LYS A 48 1.380 -2.778 -13.085 1.00 12.13 C ATOM 467 CD LYS A 48 2.195 -1.610 -13.619 1.00 43.42 C ATOM 468 CE LYS A 48 1.866 -1.313 -15.074 1.00 24.10 C ATOM 469 NZ LYS A 48 2.292 -2.418 -15.981 1.00 42.13 N ATOM 0 H LYS A 48 2.832 -3.747 -9.392 1.00 60.12 H new ATOM 0 HA LYS A 48 2.149 -1.334 -10.952 1.00 34.12 H new ATOM 0 HB2 LYS A 48 3.000 -3.583 -11.949 1.00 41.33 H new ATOM 0 HB3 LYS A 48 1.429 -4.227 -11.516 1.00 41.33 H new ATOM 0 HG2 LYS A 48 1.355 -3.575 -13.828 1.00 12.13 H new ATOM 0 HG3 LYS A 48 0.350 -2.460 -12.924 1.00 12.13 H new ATOM 0 HD2 LYS A 48 2.001 -0.724 -13.014 1.00 43.42 H new ATOM 0 HD3 LYS A 48 3.257 -1.834 -13.525 1.00 43.42 H new ATOM 0 HE2 LYS A 48 0.793 -1.153 -15.177 1.00 24.10 H new ATOM 0 HE3 LYS A 48 2.357 -0.388 -15.375 1.00 24.10 H new ATOM 0 HZ1 LYS A 48 1.783 -2.341 -16.885 1.00 42.13 H new ATOM 0 HZ2 LYS A 48 3.315 -2.351 -16.153 1.00 42.13 H new ATOM 0 HZ3 LYS A 48 2.075 -3.334 -15.538 1.00 42.13 H new ATOM 483 N ILE A 49 -0.111 -1.076 -10.000 1.00 42.32 N ATOM 484 CA ILE A 49 -1.486 -0.898 -9.542 1.00 41.24 C ATOM 485 C ILE A 49 -2.373 -0.362 -10.664 1.00 74.33 C ATOM 486 O ILE A 49 -2.132 0.722 -11.198 1.00 3.31 O ATOM 487 CB ILE A 49 -1.579 0.047 -8.319 1.00 52.43 C ATOM 488 CG1 ILE A 49 -0.736 1.310 -8.530 1.00 21.53 C ATOM 489 CG2 ILE A 49 -1.147 -0.669 -7.051 1.00 72.53 C ATOM 490 CD1 ILE A 49 -0.864 2.324 -7.409 1.00 14.34 C ATOM 0 H ILE A 49 0.361 -0.211 -10.263 1.00 42.32 H new ATOM 0 HA ILE A 49 -1.839 -1.884 -9.239 1.00 41.24 H new ATOM 0 HB ILE A 49 -2.621 0.348 -8.211 1.00 52.43 H new ATOM 0 HG12 ILE A 49 0.311 1.024 -8.632 1.00 21.53 H new ATOM 0 HG13 ILE A 49 -1.031 1.780 -9.468 1.00 21.53 H new ATOM 0 HG21 ILE A 49 -1.220 0.014 -6.205 1.00 72.53 H new ATOM 0 HG22 ILE A 49 -1.794 -1.529 -6.880 1.00 72.53 H new ATOM 0 HG23 ILE A 49 -0.116 -1.006 -7.157 1.00 72.53 H new ATOM 0 HD11 ILE A 49 -0.239 3.190 -7.629 1.00 14.34 H new ATOM 0 HD12 ILE A 49 -1.904 2.640 -7.321 1.00 14.34 H new ATOM 0 HD13 ILE A 49 -0.541 1.872 -6.471 1.00 14.34 H new ATOM 502 N ASP A 50 -3.368 -1.148 -11.047 1.00 21.02 N ATOM 503 CA ASP A 50 -4.329 -0.733 -12.061 1.00 54.32 C ATOM 504 C ASP A 50 -5.699 -0.500 -11.430 1.00 52.14 C ATOM 505 O ASP A 50 -6.102 -1.235 -10.526 1.00 15.14 O ATOM 506 CB ASP A 50 -4.435 -1.783 -13.174 1.00 43.14 C ATOM 507 CG ASP A 50 -5.256 -2.994 -12.772 1.00 74.23 C ATOM 508 OD1 ASP A 50 -4.810 -3.765 -11.894 1.00 3.22 O ATOM 509 OD2 ASP A 50 -6.355 -3.182 -13.334 1.00 1.04 O ATOM 0 H ASP A 50 -3.532 -2.081 -10.670 1.00 21.02 H new ATOM 0 HA ASP A 50 -3.978 0.201 -12.500 1.00 54.32 H new ATOM 0 HB2 ASP A 50 -4.882 -1.325 -14.056 1.00 43.14 H new ATOM 0 HB3 ASP A 50 -3.433 -2.108 -13.456 1.00 43.14 H new ATOM 514 N SER A 51 -6.402 0.528 -11.892 1.00 53.23 N ATOM 515 CA SER A 51 -7.757 0.827 -11.423 1.00 72.43 C ATOM 516 C SER A 51 -8.459 1.754 -12.412 1.00 35.43 C ATOM 517 O SER A 51 -7.811 2.348 -13.270 1.00 41.00 O ATOM 518 CB SER A 51 -7.731 1.483 -10.032 1.00 31.53 C ATOM 519 OG SER A 51 -7.171 0.622 -9.055 1.00 1.21 O ATOM 0 H SER A 51 -6.054 1.177 -12.598 1.00 53.23 H new ATOM 0 HA SER A 51 -8.303 -0.113 -11.351 1.00 72.43 H new ATOM 0 HB2 SER A 51 -7.154 2.407 -10.076 1.00 31.53 H new ATOM 0 HB3 SER A 51 -8.745 1.755 -9.739 1.00 31.53 H new ATOM 0 HG SER A 51 -7.080 -0.280 -9.427 1.00 1.21 H new ATOM 525 N GLY A 52 -9.774 1.878 -12.292 1.00 45.14 N ATOM 526 CA GLY A 52 -10.516 2.790 -13.149 1.00 75.20 C ATOM 527 C GLY A 52 -10.211 4.240 -12.828 1.00 63.30 C ATOM 528 O GLY A 52 -10.010 5.058 -13.724 1.00 32.32 O ATOM 0 H GLY A 52 -10.342 1.365 -11.618 1.00 45.14 H new ATOM 0 HA2 GLY A 52 -10.270 2.589 -14.192 1.00 75.20 H new ATOM 0 HA3 GLY A 52 -11.585 2.609 -13.033 1.00 75.20 H new ATOM 532 N LYS A 53 -10.157 4.545 -11.538 1.00 64.23 N ATOM 533 CA LYS A 53 -9.830 5.890 -11.062 1.00 14.44 C ATOM 534 C LYS A 53 -8.362 6.227 -11.312 1.00 35.25 C ATOM 535 O LYS A 53 -7.955 7.386 -11.245 1.00 52.23 O ATOM 536 CB LYS A 53 -10.087 5.985 -9.556 1.00 62.41 C ATOM 537 CG LYS A 53 -9.333 4.920 -8.767 1.00 0.13 C ATOM 538 CD LYS A 53 -8.961 5.384 -7.367 1.00 13.43 C ATOM 539 CE LYS A 53 -8.174 4.308 -6.629 1.00 52.43 C ATOM 540 NZ LYS A 53 -7.521 4.823 -5.395 1.00 11.42 N ATOM 0 H LYS A 53 -10.337 3.873 -10.792 1.00 64.23 H new ATOM 0 HA LYS A 53 -10.460 6.592 -11.608 1.00 14.44 H new ATOM 0 HB2 LYS A 53 -9.791 6.973 -9.202 1.00 62.41 H new ATOM 0 HB3 LYS A 53 -11.156 5.885 -9.366 1.00 62.41 H new ATOM 0 HG2 LYS A 53 -9.947 4.022 -8.697 1.00 0.13 H new ATOM 0 HG3 LYS A 53 -8.427 4.646 -9.308 1.00 0.13 H new ATOM 0 HD2 LYS A 53 -8.368 6.297 -7.428 1.00 13.43 H new ATOM 0 HD3 LYS A 53 -9.865 5.627 -6.808 1.00 13.43 H new ATOM 0 HE2 LYS A 53 -8.843 3.489 -6.367 1.00 52.43 H new ATOM 0 HE3 LYS A 53 -7.414 3.898 -7.294 1.00 52.43 H new ATOM 0 HZ1 LYS A 53 -6.726 4.203 -5.138 1.00 11.42 H new ATOM 0 HZ2 LYS A 53 -7.168 5.786 -5.565 1.00 11.42 H new ATOM 0 HZ3 LYS A 53 -8.212 4.840 -4.618 1.00 11.42 H new ATOM 554 N LEU A 54 -7.580 5.206 -11.604 1.00 65.32 N ATOM 555 CA LEU A 54 -6.135 5.314 -11.541 1.00 75.01 C ATOM 556 C LEU A 54 -5.489 5.183 -12.917 1.00 11.33 C ATOM 557 O LEU A 54 -4.640 5.991 -13.296 1.00 45.32 O ATOM 558 CB LEU A 54 -5.623 4.218 -10.610 1.00 33.03 C ATOM 559 CG LEU A 54 -4.156 4.304 -10.213 1.00 41.24 C ATOM 560 CD1 LEU A 54 -3.888 5.566 -9.412 1.00 3.12 C ATOM 561 CD2 LEU A 54 -3.765 3.072 -9.416 1.00 51.04 C ATOM 0 H LEU A 54 -7.923 4.288 -11.888 1.00 65.32 H new ATOM 0 HA LEU A 54 -5.868 6.301 -11.164 1.00 75.01 H new ATOM 0 HB2 LEU A 54 -6.225 4.231 -9.701 1.00 33.03 H new ATOM 0 HB3 LEU A 54 -5.792 3.254 -11.090 1.00 33.03 H new ATOM 0 HG LEU A 54 -3.550 4.346 -11.118 1.00 41.24 H new ATOM 0 HD11 LEU A 54 -2.834 5.607 -9.139 1.00 3.12 H new ATOM 0 HD12 LEU A 54 -4.141 6.439 -10.013 1.00 3.12 H new ATOM 0 HD13 LEU A 54 -4.497 5.559 -8.508 1.00 3.12 H new ATOM 0 HD21 LEU A 54 -2.714 3.139 -9.135 1.00 51.04 H new ATOM 0 HD22 LEU A 54 -4.378 3.011 -8.517 1.00 51.04 H new ATOM 0 HD23 LEU A 54 -3.922 2.181 -10.024 1.00 51.04 H new ATOM 573 N GLY A 55 -5.910 4.179 -13.667 1.00 2.15 N ATOM 574 CA GLY A 55 -5.214 3.816 -14.880 1.00 35.40 C ATOM 575 C GLY A 55 -4.145 2.798 -14.572 1.00 33.01 C ATOM 576 O GLY A 55 -4.437 1.740 -14.013 1.00 73.12 O ATOM 0 H GLY A 55 -6.727 3.606 -13.455 1.00 2.15 H new ATOM 0 HA2 GLY A 55 -5.918 3.409 -15.606 1.00 35.40 H new ATOM 0 HA3 GLY A 55 -4.766 4.701 -15.332 1.00 35.40 H new ATOM 580 N TYR A 56 -2.910 3.116 -14.909 1.00 65.33 N ATOM 581 CA TYR A 56 -1.782 2.299 -14.506 1.00 4.13 C ATOM 582 C TYR A 56 -0.786 3.160 -13.747 1.00 32.30 C ATOM 583 O TYR A 56 -0.235 4.115 -14.292 1.00 44.22 O ATOM 584 CB TYR A 56 -1.114 1.648 -15.718 1.00 4.43 C ATOM 585 CG TYR A 56 -1.981 0.615 -16.410 1.00 3.41 C ATOM 586 CD1 TYR A 56 -1.990 -0.708 -15.988 1.00 23.44 C ATOM 587 CD2 TYR A 56 -2.791 0.967 -17.483 1.00 50.33 C ATOM 588 CE1 TYR A 56 -2.779 -1.653 -16.618 1.00 3.02 C ATOM 589 CE2 TYR A 56 -3.583 0.029 -18.115 1.00 54.43 C ATOM 590 CZ TYR A 56 -3.577 -1.279 -17.678 1.00 51.03 C ATOM 591 OH TYR A 56 -4.367 -2.218 -18.306 1.00 73.31 O ATOM 0 H TYR A 56 -2.662 3.936 -15.462 1.00 65.33 H new ATOM 0 HA TYR A 56 -2.139 1.499 -13.857 1.00 4.13 H new ATOM 0 HB2 TYR A 56 -0.847 2.424 -16.435 1.00 4.43 H new ATOM 0 HB3 TYR A 56 -0.185 1.175 -15.399 1.00 4.43 H new ATOM 0 HD1 TYR A 56 -1.371 -1.004 -15.154 1.00 23.44 H new ATOM 0 HD2 TYR A 56 -2.801 1.990 -17.828 1.00 50.33 H new ATOM 0 HE1 TYR A 56 -2.770 -2.679 -16.281 1.00 3.02 H new ATOM 0 HE2 TYR A 56 -4.205 0.319 -18.949 1.00 54.43 H new ATOM 0 HH TYR A 56 -4.868 -1.791 -19.032 1.00 73.31 H new ATOM 601 N SER A 57 -0.552 2.817 -12.493 1.00 25.30 N ATOM 602 CA SER A 57 0.259 3.649 -11.626 1.00 21.24 C ATOM 603 C SER A 57 1.448 2.881 -11.064 1.00 41.43 C ATOM 604 O SER A 57 1.485 1.647 -11.103 1.00 63.54 O ATOM 605 CB SER A 57 -0.600 4.179 -10.482 1.00 44.03 C ATOM 606 OG SER A 57 -0.465 5.578 -10.341 1.00 72.40 O ATOM 0 H SER A 57 -0.912 1.970 -12.054 1.00 25.30 H new ATOM 0 HA SER A 57 0.647 4.479 -12.217 1.00 21.24 H new ATOM 0 HB2 SER A 57 -1.645 3.929 -10.664 1.00 44.03 H new ATOM 0 HB3 SER A 57 -0.313 3.689 -9.552 1.00 44.03 H new ATOM 0 HG SER A 57 -1.287 6.018 -10.643 1.00 72.40 H new ATOM 612 N ILE A 58 2.410 3.627 -10.537 1.00 65.41 N ATOM 613 CA ILE A 58 3.591 3.048 -9.919 1.00 74.43 C ATOM 614 C ILE A 58 3.511 3.201 -8.405 1.00 42.01 C ATOM 615 O ILE A 58 3.727 4.290 -7.879 1.00 60.25 O ATOM 616 CB ILE A 58 4.895 3.731 -10.404 1.00 54.23 C ATOM 617 CG1 ILE A 58 4.962 3.782 -11.935 1.00 41.41 C ATOM 618 CG2 ILE A 58 6.113 3.005 -9.846 1.00 12.41 C ATOM 619 CD1 ILE A 58 4.925 2.420 -12.600 1.00 41.52 C ATOM 0 H ILE A 58 2.392 4.647 -10.527 1.00 65.41 H new ATOM 0 HA ILE A 58 3.618 1.996 -10.205 1.00 74.43 H new ATOM 0 HB ILE A 58 4.893 4.756 -10.034 1.00 54.23 H new ATOM 0 HG12 ILE A 58 4.128 4.378 -12.305 1.00 41.41 H new ATOM 0 HG13 ILE A 58 5.877 4.295 -12.231 1.00 41.41 H new ATOM 0 HG21 ILE A 58 7.021 3.496 -10.195 1.00 12.41 H new ATOM 0 HG22 ILE A 58 6.084 3.029 -8.757 1.00 12.41 H new ATOM 0 HG23 ILE A 58 6.107 1.969 -10.186 1.00 12.41 H new ATOM 0 HD11 ILE A 58 4.976 2.542 -13.682 1.00 41.52 H new ATOM 0 HD12 ILE A 58 5.774 1.826 -12.261 1.00 41.52 H new ATOM 0 HD13 ILE A 58 3.998 1.911 -12.336 1.00 41.52 H new ATOM 631 N THR A 59 3.179 2.131 -7.704 1.00 1.31 N ATOM 632 CA THR A 59 3.205 2.169 -6.253 1.00 72.33 C ATOM 633 C THR A 59 4.497 1.535 -5.758 1.00 12.43 C ATOM 634 O THR A 59 4.916 0.484 -6.238 1.00 61.24 O ATOM 635 CB THR A 59 1.982 1.470 -5.602 1.00 14.13 C ATOM 636 OG1 THR A 59 1.992 1.668 -4.176 1.00 54.20 O ATOM 637 CG2 THR A 59 1.971 -0.019 -5.898 1.00 75.42 C ATOM 0 H THR A 59 2.893 1.239 -8.108 1.00 1.31 H new ATOM 0 HA THR A 59 3.155 3.216 -5.954 1.00 72.33 H new ATOM 0 HB THR A 59 1.085 1.917 -6.030 1.00 14.13 H new ATOM 0 HG1 THR A 59 1.214 1.223 -3.779 1.00 54.20 H new ATOM 0 HG21 THR A 59 1.101 -0.477 -5.427 1.00 75.42 H new ATOM 0 HG22 THR A 59 1.925 -0.175 -6.976 1.00 75.42 H new ATOM 0 HG23 THR A 59 2.879 -0.475 -5.504 1.00 75.42 H new ATOM 645 N VAL A 60 5.139 2.193 -4.823 1.00 44.50 N ATOM 646 CA VAL A 60 6.375 1.697 -4.252 1.00 50.25 C ATOM 647 C VAL A 60 6.154 1.347 -2.794 1.00 30.25 C ATOM 648 O VAL A 60 5.042 1.517 -2.284 1.00 75.41 O ATOM 649 CB VAL A 60 7.525 2.718 -4.379 1.00 74.13 C ATOM 650 CG1 VAL A 60 7.819 3.023 -5.840 1.00 32.42 C ATOM 651 CG2 VAL A 60 7.206 3.995 -3.620 1.00 14.24 C ATOM 0 H VAL A 60 4.824 3.083 -4.436 1.00 44.50 H new ATOM 0 HA VAL A 60 6.667 0.808 -4.811 1.00 50.25 H new ATOM 0 HB VAL A 60 8.417 2.274 -3.936 1.00 74.13 H new ATOM 0 HG11 VAL A 60 8.633 3.745 -5.904 1.00 32.42 H new ATOM 0 HG12 VAL A 60 8.107 2.105 -6.353 1.00 32.42 H new ATOM 0 HG13 VAL A 60 6.928 3.438 -6.312 1.00 32.42 H new ATOM 0 HG21 VAL A 60 8.033 4.697 -3.726 1.00 14.24 H new ATOM 0 HG22 VAL A 60 6.297 4.441 -4.024 1.00 14.24 H new ATOM 0 HG23 VAL A 60 7.059 3.764 -2.565 1.00 14.24 H new ATOM 661 N ALA A 61 7.183 0.796 -2.156 1.00 64.41 N ATOM 662 CA ALA A 61 7.128 0.483 -0.732 1.00 42.10 C ATOM 663 C ALA A 61 6.508 1.640 0.051 1.00 72.22 C ATOM 664 O ALA A 61 6.807 2.803 -0.212 1.00 2.13 O ATOM 665 CB ALA A 61 8.518 0.161 -0.206 1.00 35.12 C ATOM 0 H ALA A 61 8.067 0.557 -2.605 1.00 64.41 H new ATOM 0 HA ALA A 61 6.497 -0.395 -0.596 1.00 42.10 H new ATOM 0 HB1 ALA A 61 8.460 -0.070 0.858 1.00 35.12 H new ATOM 0 HB2 ALA A 61 8.920 -0.698 -0.743 1.00 35.12 H new ATOM 0 HB3 ALA A 61 9.172 1.020 -0.355 1.00 35.12 H new ATOM 671 N GLU A 62 5.645 1.307 1.004 1.00 63.00 N ATOM 672 CA GLU A 62 4.823 2.302 1.695 1.00 42.01 C ATOM 673 C GLU A 62 5.657 3.462 2.266 1.00 64.41 C ATOM 674 O GLU A 62 5.349 4.624 2.000 1.00 74.15 O ATOM 675 CB GLU A 62 4.009 1.644 2.807 1.00 2.24 C ATOM 676 CG GLU A 62 2.747 2.405 3.170 1.00 15.11 C ATOM 677 CD GLU A 62 1.539 1.931 2.390 1.00 41.04 C ATOM 678 OE1 GLU A 62 0.884 0.971 2.844 1.00 72.44 O ATOM 679 OE2 GLU A 62 1.233 2.503 1.320 1.00 41.12 O ATOM 0 H GLU A 62 5.494 0.349 1.320 1.00 63.00 H new ATOM 0 HA GLU A 62 4.147 2.725 0.952 1.00 42.01 H new ATOM 0 HB2 GLU A 62 3.738 0.634 2.498 1.00 2.24 H new ATOM 0 HB3 GLU A 62 4.634 1.549 3.695 1.00 2.24 H new ATOM 0 HG2 GLU A 62 2.553 2.293 4.237 1.00 15.11 H new ATOM 0 HG3 GLU A 62 2.901 3.468 2.984 1.00 15.11 H new ATOM 686 N PRO A 63 6.719 3.190 3.060 1.00 55.34 N ATOM 687 CA PRO A 63 7.562 4.252 3.620 1.00 55.42 C ATOM 688 C PRO A 63 8.449 4.903 2.560 1.00 12.25 C ATOM 689 O PRO A 63 8.929 6.020 2.738 1.00 64.24 O ATOM 690 CB PRO A 63 8.428 3.530 4.664 1.00 32.50 C ATOM 691 CG PRO A 63 7.830 2.171 4.814 1.00 31.02 C ATOM 692 CD PRO A 63 7.180 1.864 3.500 1.00 4.15 C ATOM 0 HA PRO A 63 6.962 5.061 4.037 1.00 55.42 H new ATOM 0 HB2 PRO A 63 9.466 3.467 4.336 1.00 32.50 H new ATOM 0 HB3 PRO A 63 8.425 4.066 5.613 1.00 32.50 H new ATOM 0 HG2 PRO A 63 8.594 1.432 5.054 1.00 31.02 H new ATOM 0 HG3 PRO A 63 7.102 2.152 5.625 1.00 31.02 H new ATOM 0 HD2 PRO A 63 7.882 1.422 2.793 1.00 4.15 H new ATOM 0 HD3 PRO A 63 6.353 1.162 3.610 1.00 4.15 H new ATOM 700 N ASP A 64 8.642 4.206 1.446 1.00 50.25 N ATOM 701 CA ASP A 64 9.509 4.689 0.377 1.00 10.32 C ATOM 702 C ASP A 64 8.728 5.516 -0.634 1.00 24.20 C ATOM 703 O ASP A 64 9.285 5.986 -1.626 1.00 61.22 O ATOM 704 CB ASP A 64 10.200 3.523 -0.332 1.00 12.32 C ATOM 705 CG ASP A 64 11.290 2.895 0.509 1.00 71.21 C ATOM 706 OD1 ASP A 64 12.395 3.474 0.575 1.00 21.04 O ATOM 707 OD2 ASP A 64 11.059 1.823 1.102 1.00 31.24 O ATOM 0 H ASP A 64 8.208 3.302 1.259 1.00 50.25 H new ATOM 0 HA ASP A 64 10.267 5.325 0.834 1.00 10.32 H new ATOM 0 HB2 ASP A 64 9.458 2.765 -0.584 1.00 12.32 H new ATOM 0 HB3 ASP A 64 10.628 3.875 -1.271 1.00 12.32 H new ATOM 712 N PHE A 65 7.437 5.702 -0.374 1.00 4.00 N ATOM 713 CA PHE A 65 6.589 6.514 -1.240 1.00 11.43 C ATOM 714 C PHE A 65 7.114 7.944 -1.297 1.00 70.21 C ATOM 715 O PHE A 65 6.934 8.646 -2.293 1.00 63.05 O ATOM 716 CB PHE A 65 5.137 6.490 -0.748 1.00 13.52 C ATOM 717 CG PHE A 65 4.183 7.253 -1.627 1.00 63.14 C ATOM 718 CD1 PHE A 65 3.903 6.814 -2.912 1.00 25.24 C ATOM 719 CD2 PHE A 65 3.573 8.411 -1.170 1.00 14.31 C ATOM 720 CE1 PHE A 65 3.030 7.514 -3.722 1.00 22.31 C ATOM 721 CE2 PHE A 65 2.699 9.115 -1.976 1.00 51.24 C ATOM 722 CZ PHE A 65 2.428 8.666 -3.254 1.00 4.34 C ATOM 0 H PHE A 65 6.955 5.301 0.430 1.00 4.00 H new ATOM 0 HA PHE A 65 6.613 6.094 -2.246 1.00 11.43 H new ATOM 0 HB2 PHE A 65 4.804 5.454 -0.680 1.00 13.52 H new ATOM 0 HB3 PHE A 65 5.098 6.904 0.259 1.00 13.52 H new ATOM 0 HD1 PHE A 65 4.372 5.915 -3.284 1.00 25.24 H new ATOM 0 HD2 PHE A 65 3.783 8.767 -0.172 1.00 14.31 H new ATOM 0 HE1 PHE A 65 2.818 7.161 -4.720 1.00 22.31 H new ATOM 0 HE2 PHE A 65 2.229 10.015 -1.608 1.00 51.24 H new ATOM 0 HZ PHE A 65 1.746 9.215 -3.887 1.00 4.34 H new ATOM 732 N THR A 66 7.781 8.355 -0.223 1.00 51.13 N ATOM 733 CA THR A 66 8.398 9.670 -0.148 1.00 24.00 C ATOM 734 C THR A 66 9.374 9.883 -1.312 1.00 74.21 C ATOM 735 O THR A 66 9.399 10.949 -1.928 1.00 60.44 O ATOM 736 CB THR A 66 9.129 9.860 1.209 1.00 43.05 C ATOM 737 OG1 THR A 66 9.858 11.096 1.233 1.00 54.24 O ATOM 738 CG2 THR A 66 10.080 8.705 1.488 1.00 43.32 C ATOM 0 H THR A 66 7.907 7.787 0.615 1.00 51.13 H new ATOM 0 HA THR A 66 7.606 10.416 -0.221 1.00 24.00 H new ATOM 0 HB THR A 66 8.365 9.883 1.986 1.00 43.05 H new ATOM 0 HG1 THR A 66 10.308 11.193 2.098 1.00 54.24 H new ATOM 0 HG21 THR A 66 10.577 8.866 2.445 1.00 43.32 H new ATOM 0 HG22 THR A 66 9.518 7.772 1.524 1.00 43.32 H new ATOM 0 HG23 THR A 66 10.827 8.649 0.696 1.00 43.32 H new ATOM 746 N ALA A 67 10.143 8.849 -1.633 1.00 52.32 N ATOM 747 CA ALA A 67 11.130 8.929 -2.696 1.00 35.43 C ATOM 748 C ALA A 67 10.455 9.009 -4.055 1.00 23.30 C ATOM 749 O ALA A 67 10.835 9.824 -4.894 1.00 63.31 O ATOM 750 CB ALA A 67 12.069 7.735 -2.639 1.00 4.40 C ATOM 0 H ALA A 67 10.099 7.942 -1.168 1.00 52.32 H new ATOM 0 HA ALA A 67 11.714 9.838 -2.552 1.00 35.43 H new ATOM 0 HB1 ALA A 67 12.802 7.810 -3.442 1.00 4.40 H new ATOM 0 HB2 ALA A 67 12.583 7.722 -1.678 1.00 4.40 H new ATOM 0 HB3 ALA A 67 11.496 6.815 -2.756 1.00 4.40 H new ATOM 756 N ALA A 68 9.439 8.172 -4.249 1.00 73.15 N ATOM 757 CA ALA A 68 8.712 8.104 -5.517 1.00 23.50 C ATOM 758 C ALA A 68 8.228 9.482 -5.955 1.00 22.24 C ATOM 759 O ALA A 68 8.403 9.871 -7.110 1.00 42.33 O ATOM 760 CB ALA A 68 7.532 7.150 -5.399 1.00 15.31 C ATOM 0 H ALA A 68 9.097 7.525 -3.538 1.00 73.15 H new ATOM 0 HA ALA A 68 9.400 7.731 -6.275 1.00 23.50 H new ATOM 0 HB1 ALA A 68 7.000 7.109 -6.350 1.00 15.31 H new ATOM 0 HB2 ALA A 68 7.893 6.154 -5.143 1.00 15.31 H new ATOM 0 HB3 ALA A 68 6.856 7.502 -4.620 1.00 15.31 H new ATOM 766 N VAL A 69 7.643 10.225 -5.018 1.00 5.24 N ATOM 767 CA VAL A 69 7.107 11.553 -5.307 1.00 42.12 C ATOM 768 C VAL A 69 8.194 12.491 -5.830 1.00 2.14 C ATOM 769 O VAL A 69 7.980 13.240 -6.786 1.00 31.50 O ATOM 770 CB VAL A 69 6.457 12.179 -4.053 1.00 20.25 C ATOM 771 CG1 VAL A 69 5.882 13.556 -4.361 1.00 0.14 C ATOM 772 CG2 VAL A 69 5.376 11.266 -3.499 1.00 75.51 C ATOM 0 H VAL A 69 7.528 9.928 -4.049 1.00 5.24 H new ATOM 0 HA VAL A 69 6.347 11.426 -6.078 1.00 42.12 H new ATOM 0 HB VAL A 69 7.234 12.298 -3.298 1.00 20.25 H new ATOM 0 HG11 VAL A 69 5.431 13.972 -3.460 1.00 0.14 H new ATOM 0 HG12 VAL A 69 6.679 14.215 -4.705 1.00 0.14 H new ATOM 0 HG13 VAL A 69 5.123 13.468 -5.139 1.00 0.14 H new ATOM 0 HG21 VAL A 69 4.930 11.724 -2.616 1.00 75.51 H new ATOM 0 HG22 VAL A 69 4.607 11.112 -4.256 1.00 75.51 H new ATOM 0 HG23 VAL A 69 5.815 10.306 -3.227 1.00 75.51 H new ATOM 782 N TYR A 70 9.364 12.434 -5.215 1.00 33.33 N ATOM 783 CA TYR A 70 10.453 13.333 -5.570 1.00 33.35 C ATOM 784 C TYR A 70 11.145 12.911 -6.859 1.00 62.25 C ATOM 785 O TYR A 70 11.786 13.731 -7.519 1.00 12.52 O ATOM 786 CB TYR A 70 11.454 13.454 -4.422 1.00 25.24 C ATOM 787 CG TYR A 70 10.933 14.306 -3.288 1.00 5.03 C ATOM 788 CD1 TYR A 70 10.949 15.691 -3.380 1.00 14.34 C ATOM 789 CD2 TYR A 70 10.415 13.733 -2.135 1.00 74.21 C ATOM 790 CE1 TYR A 70 10.464 16.480 -2.359 1.00 23.43 C ATOM 791 CE2 TYR A 70 9.928 14.516 -1.106 1.00 21.01 C ATOM 792 CZ TYR A 70 9.954 15.890 -1.225 1.00 75.51 C ATOM 793 OH TYR A 70 9.468 16.677 -0.206 1.00 53.52 O ATOM 0 H TYR A 70 9.585 11.776 -4.468 1.00 33.33 H new ATOM 0 HA TYR A 70 10.017 14.316 -5.749 1.00 33.35 H new ATOM 0 HB2 TYR A 70 11.692 12.459 -4.045 1.00 25.24 H new ATOM 0 HB3 TYR A 70 12.383 13.883 -4.798 1.00 25.24 H new ATOM 0 HD1 TYR A 70 11.349 16.159 -4.268 1.00 14.34 H new ATOM 0 HD2 TYR A 70 10.392 12.657 -2.040 1.00 74.21 H new ATOM 0 HE1 TYR A 70 10.484 17.556 -2.449 1.00 23.43 H new ATOM 0 HE2 TYR A 70 9.530 14.055 -0.214 1.00 21.01 H new ATOM 0 HH TYR A 70 9.143 16.106 0.522 1.00 53.52 H new ATOM 803 N TRP A 71 11.026 11.642 -7.222 1.00 53.21 N ATOM 804 CA TRP A 71 11.552 11.184 -8.501 1.00 34.21 C ATOM 805 C TRP A 71 10.701 11.745 -9.638 1.00 62.52 C ATOM 806 O TRP A 71 11.210 12.066 -10.713 1.00 53.21 O ATOM 807 CB TRP A 71 11.598 9.653 -8.573 1.00 74.02 C ATOM 808 CG TRP A 71 12.446 9.000 -7.511 1.00 12.31 C ATOM 809 CD1 TRP A 71 12.299 7.729 -7.032 1.00 51.32 C ATOM 810 CD2 TRP A 71 13.560 9.570 -6.793 1.00 71.01 C ATOM 811 NE1 TRP A 71 13.243 7.471 -6.071 1.00 24.45 N ATOM 812 CE2 TRP A 71 14.025 8.583 -5.904 1.00 44.34 C ATOM 813 CE3 TRP A 71 14.211 10.814 -6.810 1.00 62.43 C ATOM 814 CZ2 TRP A 71 15.102 8.795 -5.047 1.00 42.04 C ATOM 815 CZ3 TRP A 71 15.279 11.021 -5.957 1.00 31.44 C ATOM 816 CH2 TRP A 71 15.714 10.017 -5.087 1.00 3.53 C ATOM 0 H TRP A 71 10.577 10.920 -6.659 1.00 53.21 H new ATOM 0 HA TRP A 71 12.574 11.548 -8.600 1.00 34.21 H new ATOM 0 HB2 TRP A 71 10.581 9.268 -8.495 1.00 74.02 H new ATOM 0 HB3 TRP A 71 11.976 9.360 -9.552 1.00 74.02 H new ATOM 0 HD1 TRP A 71 11.547 7.028 -7.363 1.00 51.32 H new ATOM 0 HE1 TRP A 71 13.346 6.593 -5.563 1.00 24.45 H new ATOM 0 HE3 TRP A 71 13.883 11.596 -7.478 1.00 62.43 H new ATOM 0 HZ2 TRP A 71 15.442 8.021 -4.374 1.00 42.04 H new ATOM 0 HZ3 TRP A 71 15.786 11.975 -5.963 1.00 31.44 H new ATOM 0 HH2 TRP A 71 16.551 10.211 -4.433 1.00 3.53 H new ATOM 827 N ILE A 72 9.404 11.893 -9.383 1.00 2.23 N ATOM 828 CA ILE A 72 8.491 12.483 -10.358 1.00 40.42 C ATOM 829 C ILE A 72 8.816 13.964 -10.542 1.00 21.53 C ATOM 830 O ILE A 72 8.554 14.552 -11.592 1.00 55.21 O ATOM 831 CB ILE A 72 7.014 12.340 -9.923 1.00 22.34 C ATOM 832 CG1 ILE A 72 6.713 10.904 -9.482 1.00 52.34 C ATOM 833 CG2 ILE A 72 6.078 12.748 -11.054 1.00 5.52 C ATOM 834 CD1 ILE A 72 7.031 9.860 -10.530 1.00 53.41 C ATOM 0 H ILE A 72 8.961 11.612 -8.508 1.00 2.23 H new ATOM 0 HA ILE A 72 8.624 11.947 -11.297 1.00 40.42 H new ATOM 0 HB ILE A 72 6.848 13.005 -9.075 1.00 22.34 H new ATOM 0 HG12 ILE A 72 7.284 10.684 -8.580 1.00 52.34 H new ATOM 0 HG13 ILE A 72 5.658 10.829 -9.218 1.00 52.34 H new ATOM 0 HG21 ILE A 72 5.044 12.640 -10.727 1.00 5.52 H new ATOM 0 HG22 ILE A 72 6.266 13.787 -11.325 1.00 5.52 H new ATOM 0 HG23 ILE A 72 6.254 12.109 -11.920 1.00 5.52 H new ATOM 0 HD11 ILE A 72 6.791 8.870 -10.142 1.00 53.41 H new ATOM 0 HD12 ILE A 72 6.440 10.052 -11.426 1.00 53.41 H new ATOM 0 HD13 ILE A 72 8.091 9.905 -10.778 1.00 53.41 H new ATOM 846 N LYS A 73 9.415 14.553 -9.511 1.00 73.32 N ATOM 847 CA LYS A 73 9.811 15.959 -9.537 1.00 73.43 C ATOM 848 C LYS A 73 10.899 16.208 -10.570 1.00 53.35 C ATOM 849 O LYS A 73 11.152 17.346 -10.957 1.00 75.50 O ATOM 850 CB LYS A 73 10.301 16.406 -8.158 1.00 30.34 C ATOM 851 CG LYS A 73 9.209 16.423 -7.106 1.00 42.24 C ATOM 852 CD LYS A 73 8.074 17.336 -7.524 1.00 54.03 C ATOM 853 CE LYS A 73 6.974 17.374 -6.477 1.00 73.24 C ATOM 854 NZ LYS A 73 5.821 18.206 -6.908 1.00 53.14 N ATOM 0 H LYS A 73 9.639 14.074 -8.639 1.00 73.32 H new ATOM 0 HA LYS A 73 8.932 16.541 -9.813 1.00 73.43 H new ATOM 0 HB2 LYS A 73 11.100 15.740 -7.831 1.00 30.34 H new ATOM 0 HB3 LYS A 73 10.732 17.404 -8.240 1.00 30.34 H new ATOM 0 HG2 LYS A 73 8.831 15.412 -6.951 1.00 42.24 H new ATOM 0 HG3 LYS A 73 9.620 16.759 -6.154 1.00 42.24 H new ATOM 0 HD2 LYS A 73 8.457 18.343 -7.687 1.00 54.03 H new ATOM 0 HD3 LYS A 73 7.662 16.994 -8.474 1.00 54.03 H new ATOM 0 HE2 LYS A 73 6.632 16.359 -6.274 1.00 73.24 H new ATOM 0 HE3 LYS A 73 7.376 17.768 -5.544 1.00 73.24 H new ATOM 0 HZ1 LYS A 73 5.094 18.204 -6.164 1.00 53.14 H new ATOM 0 HZ2 LYS A 73 6.141 19.181 -7.077 1.00 53.14 H new ATOM 0 HZ3 LYS A 73 5.420 17.816 -7.785 1.00 53.14 H new ATOM 868 N THR A 74 11.544 15.142 -11.013 1.00 25.31 N ATOM 869 CA THR A 74 12.611 15.260 -11.985 1.00 52.22 C ATOM 870 C THR A 74 12.055 15.175 -13.407 1.00 55.50 C ATOM 871 O THR A 74 12.784 15.334 -14.387 1.00 14.32 O ATOM 872 CB THR A 74 13.667 14.165 -11.769 1.00 21.42 C ATOM 873 OG1 THR A 74 13.787 13.887 -10.365 1.00 33.20 O ATOM 874 CG2 THR A 74 15.015 14.611 -12.305 1.00 74.42 C ATOM 0 H THR A 74 11.346 14.187 -10.714 1.00 25.31 H new ATOM 0 HA THR A 74 13.084 16.233 -11.850 1.00 52.22 H new ATOM 0 HB THR A 74 13.353 13.268 -12.303 1.00 21.42 H new ATOM 0 HG1 THR A 74 13.076 13.270 -10.092 1.00 33.20 H new ATOM 0 HG21 THR A 74 15.750 13.823 -12.143 1.00 74.42 H new ATOM 0 HG22 THR A 74 14.932 14.816 -13.372 1.00 74.42 H new ATOM 0 HG23 THR A 74 15.332 15.515 -11.785 1.00 74.42 H new ATOM 882 N TYR A 75 10.757 14.926 -13.517 1.00 12.33 N ATOM 883 CA TYR A 75 10.111 14.883 -14.817 1.00 11.14 C ATOM 884 C TYR A 75 9.597 16.272 -15.182 1.00 62.25 C ATOM 885 O TYR A 75 8.460 16.636 -14.872 1.00 33.13 O ATOM 886 CB TYR A 75 8.973 13.856 -14.831 1.00 2.03 C ATOM 887 CG TYR A 75 8.392 13.614 -16.208 1.00 3.55 C ATOM 888 CD1 TYR A 75 9.170 13.067 -17.222 1.00 54.40 C ATOM 889 CD2 TYR A 75 7.070 13.929 -16.495 1.00 54.24 C ATOM 890 CE1 TYR A 75 8.648 12.843 -18.482 1.00 10.43 C ATOM 891 CE2 TYR A 75 6.540 13.706 -17.754 1.00 65.11 C ATOM 892 CZ TYR A 75 7.334 13.164 -18.743 1.00 13.24 C ATOM 893 OH TYR A 75 6.811 12.943 -20.000 1.00 51.31 O ATOM 0 H TYR A 75 10.136 14.752 -12.726 1.00 12.33 H new ATOM 0 HA TYR A 75 10.843 14.571 -15.563 1.00 11.14 H new ATOM 0 HB2 TYR A 75 9.342 12.912 -14.430 1.00 2.03 H new ATOM 0 HB3 TYR A 75 8.180 14.196 -14.166 1.00 2.03 H new ATOM 0 HD1 TYR A 75 10.200 12.813 -17.022 1.00 54.40 H new ATOM 0 HD2 TYR A 75 6.446 14.355 -15.723 1.00 54.24 H new ATOM 0 HE1 TYR A 75 9.267 12.418 -19.258 1.00 10.43 H new ATOM 0 HE2 TYR A 75 5.510 13.955 -17.961 1.00 65.11 H new ATOM 0 HH TYR A 75 7.368 12.292 -20.476 1.00 51.31 H new ATOM 903 N GLN A 76 10.460 17.055 -15.811 1.00 42.14 N ATOM 904 CA GLN A 76 10.136 18.425 -16.168 1.00 1.31 C ATOM 905 C GLN A 76 9.710 18.508 -17.627 1.00 62.52 C ATOM 906 O GLN A 76 10.396 17.916 -18.492 1.00 21.44 O ATOM 907 CB GLN A 76 11.328 19.350 -15.892 1.00 51.35 C ATOM 908 CG GLN A 76 12.586 18.993 -16.669 1.00 25.31 C ATOM 909 CD GLN A 76 13.787 19.812 -16.245 1.00 73.11 C ATOM 910 OE1 GLN A 76 13.906 20.214 -15.089 1.00 11.12 O ATOM 911 NE2 GLN A 76 14.687 20.060 -17.176 1.00 40.24 N ATOM 912 OXT GLN A 76 8.686 19.160 -17.906 1.00 0.00 O ATOM 0 H GLN A 76 11.397 16.761 -16.086 1.00 42.14 H new ATOM 0 HA GLN A 76 9.301 18.756 -15.551 1.00 1.31 H new ATOM 0 HB2 GLN A 76 11.043 20.374 -16.134 1.00 51.35 H new ATOM 0 HB3 GLN A 76 11.554 19.326 -14.826 1.00 51.35 H new ATOM 0 HG2 GLN A 76 12.806 17.934 -16.530 1.00 25.31 H new ATOM 0 HG3 GLN A 76 12.406 19.144 -17.733 1.00 25.31 H new ATOM 0 HE21 GLN A 76 14.551 19.708 -18.124 1.00 40.24 H new ATOM 0 HE22 GLN A 76 15.520 20.604 -16.949 1.00 40.24 H new TER 921 GLN A 76