USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 489 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 66 SER OG : rot -66:sc= 1.51 USER MOD Set 1.2: A 96 TYR OH : rot 3:sc= 0.657 USER MOD Set 2.1: A 62 TYR OH : rot 165:sc= 0.901 USER MOD Set 2.2: A 86 ASN : amide:sc= 1.14 K(o=2,f=-4.3!) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 157:sc= 0.763 (180deg=0.00856!) USER MOD Single : A 45 TYR OH : rot -174:sc= 1.28 USER MOD Single : A 56 SER OG : rot 180:sc= -0.218 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -17:sc= 0.635 USER MOD Single : A 63 HIS : no HD1:sc= -1.01 K(o=-1,f=-0.14) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ -104:sc= 0.734 (180deg=-0.283) USER MOD Single : A 74 TYR OH : rot 180:sc= -0.872 USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 81 HIS : no HD1:sc= -0.0767 X(o=-0.077,f=-0.054) USER MOD Single : A 82 ASN : amide:sc= 0.649 K(o=0.65,f=-7.8!) USER MOD Single : A 84 THR OG1 : rot 27:sc= 0.329 USER MOD Single : A 88 THR OG1 : rot 180:sc= 0 USER MOD Single : A 90 THR OG1 : rot 180:sc= 0.204 USER MOD Single : A 98 TYR OH : rot 165:sc= -0.148 USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 74 N PHE A 39 -16.141 1.827 -6.627 1.00 53.00 N ATOM 75 CA PHE A 39 -15.825 1.329 -5.278 1.00 21.23 C ATOM 76 C PHE A 39 -14.607 0.393 -5.311 1.00 1.33 C ATOM 77 O PHE A 39 -14.743 -0.822 -5.472 1.00 62.11 O ATOM 78 CB PHE A 39 -17.032 0.604 -4.663 1.00 71.40 C ATOM 79 CG PHE A 39 -18.172 1.518 -4.290 1.00 72.43 C ATOM 80 CD1 PHE A 39 -18.931 2.143 -5.267 1.00 23.02 C ATOM 81 CD2 PHE A 39 -18.483 1.752 -2.958 1.00 25.12 C ATOM 82 CE1 PHE A 39 -19.975 2.980 -4.924 1.00 73.54 C ATOM 83 CE2 PHE A 39 -19.526 2.587 -2.611 1.00 25.23 C ATOM 84 CZ PHE A 39 -20.272 3.203 -3.596 1.00 40.11 C ATOM 0 HA PHE A 39 -15.584 2.190 -4.655 1.00 21.23 H new ATOM 0 HB2 PHE A 39 -17.394 -0.142 -5.371 1.00 71.40 H new ATOM 0 HB3 PHE A 39 -16.705 0.066 -3.773 1.00 71.40 H new ATOM 0 HD1 PHE A 39 -18.703 1.974 -6.309 1.00 23.02 H new ATOM 0 HD2 PHE A 39 -17.902 1.275 -2.183 1.00 25.12 H new ATOM 0 HE1 PHE A 39 -20.559 3.460 -5.696 1.00 73.54 H new ATOM 0 HE2 PHE A 39 -19.758 2.758 -1.570 1.00 25.23 H new ATOM 0 HZ PHE A 39 -21.087 3.859 -3.327 1.00 40.11 H new ATOM 94 N THR A 40 -13.419 0.973 -5.182 1.00 55.12 N ATOM 95 CA THR A 40 -12.163 0.219 -5.282 1.00 61.53 C ATOM 96 C THR A 40 -11.144 0.679 -4.238 1.00 72.02 C ATOM 97 O THR A 40 -11.250 1.768 -3.673 1.00 71.14 O ATOM 98 CB THR A 40 -11.520 0.354 -6.689 1.00 52.14 C ATOM 99 OG1 THR A 40 -11.342 1.737 -7.028 1.00 41.50 O ATOM 100 CG2 THR A 40 -12.367 -0.328 -7.760 1.00 2.34 C ATOM 0 H THR A 40 -13.293 1.970 -5.007 1.00 55.12 H new ATOM 0 HA THR A 40 -12.423 -0.824 -5.102 1.00 61.53 H new ATOM 0 HB THR A 40 -10.549 -0.140 -6.652 1.00 52.14 H new ATOM 0 HG1 THR A 40 -10.934 1.806 -7.916 1.00 41.50 H new ATOM 0 HG21 THR A 40 -11.886 -0.213 -8.732 1.00 2.34 H new ATOM 0 HG22 THR A 40 -12.465 -1.388 -7.526 1.00 2.34 H new ATOM 0 HG23 THR A 40 -13.356 0.130 -7.788 1.00 2.34 H new ATOM 108 N VAL A 41 -10.153 -0.162 -3.983 1.00 1.12 N ATOM 109 CA VAL A 41 -9.108 0.159 -3.014 1.00 25.41 C ATOM 110 C VAL A 41 -7.744 0.326 -3.690 1.00 21.25 C ATOM 111 O VAL A 41 -7.122 -0.648 -4.115 1.00 14.30 O ATOM 112 CB VAL A 41 -9.009 -0.926 -1.918 1.00 43.42 C ATOM 113 CG1 VAL A 41 -7.899 -0.594 -0.921 1.00 1.34 C ATOM 114 CG2 VAL A 41 -10.352 -1.082 -1.213 1.00 4.30 C ATOM 0 H VAL A 41 -10.048 -1.072 -4.432 1.00 1.12 H new ATOM 0 HA VAL A 41 -9.387 1.106 -2.553 1.00 25.41 H new ATOM 0 HB VAL A 41 -8.755 -1.875 -2.389 1.00 43.42 H new ATOM 0 HG11 VAL A 41 -7.849 -1.372 -0.160 1.00 1.34 H new ATOM 0 HG12 VAL A 41 -6.945 -0.537 -1.445 1.00 1.34 H new ATOM 0 HG13 VAL A 41 -8.110 0.364 -0.447 1.00 1.34 H new ATOM 0 HG21 VAL A 41 -10.272 -1.849 -0.443 1.00 4.30 H new ATOM 0 HG22 VAL A 41 -10.634 -0.135 -0.754 1.00 4.30 H new ATOM 0 HG23 VAL A 41 -11.112 -1.374 -1.938 1.00 4.30 H new ATOM 124 N LYS A 42 -7.291 1.566 -3.804 1.00 12.31 N ATOM 125 CA LYS A 42 -5.963 1.852 -4.341 1.00 1.02 C ATOM 126 C LYS A 42 -4.877 1.460 -3.341 1.00 21.15 C ATOM 127 O LYS A 42 -5.077 1.550 -2.132 1.00 32.34 O ATOM 128 CB LYS A 42 -5.815 3.341 -4.646 1.00 74.14 C ATOM 129 CG LYS A 42 -4.476 3.694 -5.286 1.00 35.34 C ATOM 130 CD LYS A 42 -4.136 5.164 -5.114 1.00 61.53 C ATOM 131 CE LYS A 42 -3.073 5.612 -6.104 1.00 74.15 C ATOM 132 NZ LYS A 42 -2.820 7.072 -6.013 1.00 55.20 N ATOM 0 H LYS A 42 -7.822 2.393 -3.532 1.00 12.31 H new ATOM 0 HA LYS A 42 -5.850 1.271 -5.256 1.00 1.02 H new ATOM 0 HB2 LYS A 42 -6.621 3.651 -5.311 1.00 74.14 H new ATOM 0 HB3 LYS A 42 -5.929 3.908 -3.722 1.00 74.14 H new ATOM 0 HG2 LYS A 42 -3.689 3.085 -4.841 1.00 35.34 H new ATOM 0 HG3 LYS A 42 -4.506 3.450 -6.348 1.00 35.34 H new ATOM 0 HD2 LYS A 42 -5.036 5.764 -5.249 1.00 61.53 H new ATOM 0 HD3 LYS A 42 -3.785 5.340 -4.097 1.00 61.53 H new ATOM 0 HE2 LYS A 42 -2.147 5.069 -5.914 1.00 74.15 H new ATOM 0 HE3 LYS A 42 -3.389 5.360 -7.116 1.00 74.15 H new ATOM 0 HZ1 LYS A 42 -1.872 7.284 -6.383 1.00 55.20 H new ATOM 0 HZ2 LYS A 42 -3.532 7.583 -6.572 1.00 55.20 H new ATOM 0 HZ3 LYS A 42 -2.879 7.373 -5.019 1.00 55.20 H new ATOM 146 N VAL A 43 -3.726 1.035 -3.843 1.00 51.24 N ATOM 147 CA VAL A 43 -2.578 0.767 -2.978 1.00 30.13 C ATOM 148 C VAL A 43 -1.330 1.532 -3.457 1.00 63.31 C ATOM 149 O VAL A 43 -0.805 1.265 -4.538 1.00 1.53 O ATOM 150 CB VAL A 43 -2.254 -0.749 -2.897 1.00 42.23 C ATOM 151 CG1 VAL A 43 -1.282 -1.029 -1.755 1.00 42.43 C ATOM 152 CG2 VAL A 43 -3.529 -1.577 -2.730 1.00 34.43 C ATOM 0 H VAL A 43 -3.559 0.868 -4.835 1.00 51.24 H new ATOM 0 HA VAL A 43 -2.852 1.114 -1.982 1.00 30.13 H new ATOM 0 HB VAL A 43 -1.782 -1.042 -3.835 1.00 42.23 H new ATOM 0 HG11 VAL A 43 -1.067 -2.097 -1.714 1.00 42.43 H new ATOM 0 HG12 VAL A 43 -0.356 -0.478 -1.922 1.00 42.43 H new ATOM 0 HG13 VAL A 43 -1.728 -0.712 -0.812 1.00 42.43 H new ATOM 0 HG21 VAL A 43 -3.271 -2.635 -2.676 1.00 34.43 H new ATOM 0 HG22 VAL A 43 -4.038 -1.280 -1.813 1.00 34.43 H new ATOM 0 HG23 VAL A 43 -4.188 -1.407 -3.582 1.00 34.43 H new ATOM 162 N GLU A 44 -0.880 2.496 -2.654 1.00 3.42 N ATOM 163 CA GLU A 44 0.371 3.226 -2.923 1.00 35.21 C ATOM 164 C GLU A 44 1.521 2.728 -2.032 1.00 43.44 C ATOM 165 O GLU A 44 1.325 2.369 -0.868 1.00 34.44 O ATOM 166 CB GLU A 44 0.178 4.736 -2.689 1.00 13.51 C ATOM 167 CG GLU A 44 -0.684 5.420 -3.738 1.00 72.44 C ATOM 168 CD GLU A 44 -0.923 6.896 -3.448 1.00 75.02 C ATOM 169 OE1 GLU A 44 0.054 7.668 -3.400 1.00 44.34 O ATOM 170 OE2 GLU A 44 -2.097 7.289 -3.277 1.00 71.34 O ATOM 0 H GLU A 44 -1.362 2.795 -1.806 1.00 3.42 H new ATOM 0 HA GLU A 44 0.630 3.042 -3.966 1.00 35.21 H new ATOM 0 HB2 GLU A 44 -0.274 4.886 -1.708 1.00 13.51 H new ATOM 0 HB3 GLU A 44 1.156 5.218 -2.667 1.00 13.51 H new ATOM 0 HG2 GLU A 44 -0.206 5.320 -4.713 1.00 72.44 H new ATOM 0 HG3 GLU A 44 -1.644 4.908 -3.800 1.00 72.44 H new ATOM 177 N TYR A 45 2.729 2.726 -2.590 1.00 43.13 N ATOM 178 CA TYR A 45 3.927 2.284 -1.870 1.00 35.05 C ATOM 179 C TYR A 45 4.963 3.407 -1.862 1.00 55.34 C ATOM 180 O TYR A 45 5.632 3.654 -2.866 1.00 4.44 O ATOM 181 CB TYR A 45 4.515 1.032 -2.529 1.00 42.41 C ATOM 182 CG TYR A 45 3.559 -0.147 -2.561 1.00 42.24 C ATOM 183 CD1 TYR A 45 2.564 -0.234 -3.527 1.00 73.22 C ATOM 184 CD2 TYR A 45 3.656 -1.172 -1.628 1.00 31.32 C ATOM 185 CE1 TYR A 45 1.694 -1.304 -3.561 1.00 24.23 C ATOM 186 CE2 TYR A 45 2.791 -2.245 -1.656 1.00 61.21 C ATOM 187 CZ TYR A 45 1.813 -2.308 -2.624 1.00 10.44 C ATOM 188 OH TYR A 45 0.953 -3.382 -2.657 1.00 53.40 O ATOM 0 H TYR A 45 2.908 3.028 -3.548 1.00 43.13 H new ATOM 0 HA TYR A 45 3.653 2.038 -0.844 1.00 35.05 H new ATOM 0 HB2 TYR A 45 4.813 1.275 -3.549 1.00 42.41 H new ATOM 0 HB3 TYR A 45 5.419 0.741 -1.994 1.00 42.41 H new ATOM 0 HD1 TYR A 45 2.470 0.550 -4.264 1.00 73.22 H new ATOM 0 HD2 TYR A 45 4.422 -1.127 -0.868 1.00 31.32 H new ATOM 0 HE1 TYR A 45 0.924 -1.355 -4.317 1.00 24.23 H new ATOM 0 HE2 TYR A 45 2.880 -3.033 -0.922 1.00 61.21 H new ATOM 0 HH TYR A 45 1.109 -3.950 -1.874 1.00 53.40 H new ATOM 198 N VAL A 46 5.093 4.091 -0.733 1.00 12.41 N ATOM 199 CA VAL A 46 5.860 5.334 -0.676 1.00 23.21 C ATOM 200 C VAL A 46 7.027 5.271 0.321 1.00 51.50 C ATOM 201 O VAL A 46 6.951 4.610 1.357 1.00 51.20 O ATOM 202 CB VAL A 46 4.926 6.522 -0.319 1.00 64.42 C ATOM 203 CG1 VAL A 46 3.833 6.688 -1.380 1.00 1.32 C ATOM 204 CG2 VAL A 46 4.308 6.331 1.066 1.00 24.44 C ATOM 0 H VAL A 46 4.679 3.809 0.156 1.00 12.41 H new ATOM 0 HA VAL A 46 6.292 5.483 -1.666 1.00 23.21 H new ATOM 0 HB VAL A 46 5.526 7.431 -0.300 1.00 64.42 H new ATOM 0 HG11 VAL A 46 3.189 7.526 -1.111 1.00 1.32 H new ATOM 0 HG12 VAL A 46 4.293 6.880 -2.349 1.00 1.32 H new ATOM 0 HG13 VAL A 46 3.238 5.776 -1.435 1.00 1.32 H new ATOM 0 HG21 VAL A 46 3.658 7.176 1.294 1.00 24.44 H new ATOM 0 HG22 VAL A 46 3.725 5.410 1.080 1.00 24.44 H new ATOM 0 HG23 VAL A 46 5.100 6.271 1.813 1.00 24.44 H new ATOM 214 N ASP A 47 8.115 5.956 -0.025 1.00 54.25 N ATOM 215 CA ASP A 47 9.268 6.119 0.863 1.00 1.11 C ATOM 216 C ASP A 47 8.894 6.991 2.079 1.00 41.43 C ATOM 217 O ASP A 47 7.827 7.609 2.103 1.00 0.03 O ATOM 218 CB ASP A 47 10.425 6.752 0.067 1.00 3.12 C ATOM 219 CG ASP A 47 11.594 7.199 0.933 1.00 72.25 C ATOM 220 OD1 ASP A 47 12.374 6.341 1.387 1.00 13.54 O ATOM 221 OD2 ASP A 47 11.723 8.417 1.175 1.00 25.31 O ATOM 0 H ASP A 47 8.224 6.415 -0.929 1.00 54.25 H new ATOM 0 HA ASP A 47 9.582 5.145 1.240 1.00 1.11 H new ATOM 0 HB2 ASP A 47 10.784 6.032 -0.668 1.00 3.12 H new ATOM 0 HB3 ASP A 47 10.046 7.611 -0.487 1.00 3.12 H new ATOM 226 N ALA A 48 9.775 7.052 3.074 1.00 74.30 N ATOM 227 CA ALA A 48 9.525 7.838 4.291 1.00 50.02 C ATOM 228 C ALA A 48 9.249 9.330 4.005 1.00 61.14 C ATOM 229 O ALA A 48 8.698 10.037 4.853 1.00 25.10 O ATOM 230 CB ALA A 48 10.698 7.698 5.252 1.00 40.04 C ATOM 0 H ALA A 48 10.672 6.567 3.066 1.00 74.30 H new ATOM 0 HA ALA A 48 8.620 7.434 4.745 1.00 50.02 H new ATOM 0 HB1 ALA A 48 10.504 8.284 6.151 1.00 40.04 H new ATOM 0 HB2 ALA A 48 10.824 6.650 5.522 1.00 40.04 H new ATOM 0 HB3 ALA A 48 11.607 8.061 4.772 1.00 40.04 H new ATOM 236 N ASP A 49 9.622 9.809 2.818 1.00 50.11 N ATOM 237 CA ASP A 49 9.371 11.200 2.426 1.00 14.25 C ATOM 238 C ASP A 49 8.080 11.319 1.605 1.00 41.54 C ATOM 239 O ASP A 49 7.810 12.351 0.987 1.00 21.42 O ATOM 240 CB ASP A 49 10.563 11.764 1.642 1.00 3.43 C ATOM 241 CG ASP A 49 11.741 12.076 2.549 1.00 5.11 C ATOM 242 OD1 ASP A 49 11.556 12.844 3.514 1.00 64.20 O ATOM 243 OD2 ASP A 49 12.855 11.578 2.295 1.00 31.25 O ATOM 0 H ASP A 49 10.100 9.254 2.108 1.00 50.11 H new ATOM 0 HA ASP A 49 9.246 11.788 3.336 1.00 14.25 H new ATOM 0 HB2 ASP A 49 10.870 11.046 0.882 1.00 3.43 H new ATOM 0 HB3 ASP A 49 10.257 12.670 1.119 1.00 3.43 H new ATOM 248 N GLY A 50 7.290 10.251 1.609 1.00 11.11 N ATOM 249 CA GLY A 50 5.993 10.257 0.953 1.00 14.14 C ATOM 250 C GLY A 50 6.061 10.084 -0.562 1.00 71.40 C ATOM 251 O GLY A 50 5.036 10.121 -1.242 1.00 14.10 O ATOM 0 H GLY A 50 7.529 9.369 2.062 1.00 11.11 H new ATOM 0 HA2 GLY A 50 5.382 9.458 1.372 1.00 14.14 H new ATOM 0 HA3 GLY A 50 5.488 11.196 1.179 1.00 14.14 H new ATOM 255 N ALA A 51 7.262 9.885 -1.094 1.00 22.32 N ATOM 256 CA ALA A 51 7.444 9.685 -2.539 1.00 32.25 C ATOM 257 C ALA A 51 7.222 8.217 -2.914 1.00 64.10 C ATOM 258 O ALA A 51 7.960 7.339 -2.466 1.00 3.34 O ATOM 259 CB ALA A 51 8.837 10.142 -2.966 1.00 32.12 C ATOM 0 H ALA A 51 8.126 9.857 -0.553 1.00 22.32 H new ATOM 0 HA ALA A 51 6.704 10.287 -3.066 1.00 32.25 H new ATOM 0 HB1 ALA A 51 8.958 9.988 -4.038 1.00 32.12 H new ATOM 0 HB2 ALA A 51 8.959 11.200 -2.735 1.00 32.12 H new ATOM 0 HB3 ALA A 51 9.590 9.564 -2.430 1.00 32.12 H new ATOM 265 N GLU A 52 6.201 7.946 -3.726 1.00 21.21 N ATOM 266 CA GLU A 52 5.860 6.566 -4.078 1.00 53.30 C ATOM 267 C GLU A 52 6.962 5.925 -4.933 1.00 3.25 C ATOM 268 O GLU A 52 7.248 6.339 -6.058 1.00 62.52 O ATOM 269 CB GLU A 52 4.486 6.496 -4.765 1.00 22.23 C ATOM 270 CG GLU A 52 4.455 7.174 -6.112 1.00 25.24 C ATOM 271 CD GLU A 52 3.050 7.475 -6.610 1.00 71.11 C ATOM 272 OE1 GLU A 52 2.453 6.626 -7.304 1.00 24.12 O ATOM 273 OE2 GLU A 52 2.541 8.576 -6.318 1.00 2.12 O ATOM 0 H GLU A 52 5.601 8.654 -4.149 1.00 21.21 H new ATOM 0 HA GLU A 52 5.791 5.988 -3.157 1.00 53.30 H new ATOM 0 HB2 GLU A 52 4.201 5.451 -4.886 1.00 22.23 H new ATOM 0 HB3 GLU A 52 3.740 6.957 -4.117 1.00 22.23 H new ATOM 0 HG2 GLU A 52 5.018 8.105 -6.054 1.00 25.24 H new ATOM 0 HG3 GLU A 52 4.962 6.540 -6.840 1.00 25.24 H new ATOM 280 N ILE A 53 7.589 4.919 -4.358 1.00 43.02 N ATOM 281 CA ILE A 53 8.750 4.258 -4.953 1.00 21.21 C ATOM 282 C ILE A 53 8.341 3.068 -5.823 1.00 70.13 C ATOM 283 O ILE A 53 9.187 2.406 -6.428 1.00 23.02 O ATOM 284 CB ILE A 53 9.687 3.768 -3.829 1.00 52.43 C ATOM 285 CG1 ILE A 53 8.895 2.871 -2.857 1.00 65.34 C ATOM 286 CG2 ILE A 53 10.308 4.960 -3.100 1.00 51.44 C ATOM 287 CD1 ILE A 53 9.665 2.446 -1.629 1.00 54.22 C ATOM 0 H ILE A 53 7.311 4.529 -3.458 1.00 43.02 H new ATOM 0 HA ILE A 53 9.260 4.981 -5.590 1.00 21.21 H new ATOM 0 HB ILE A 53 10.499 3.182 -4.260 1.00 52.43 H new ATOM 0 HG12 ILE A 53 7.997 3.403 -2.542 1.00 65.34 H new ATOM 0 HG13 ILE A 53 8.566 1.979 -3.391 1.00 65.34 H new ATOM 0 HG21 ILE A 53 10.967 4.600 -2.310 1.00 51.44 H new ATOM 0 HG22 ILE A 53 10.882 5.559 -3.806 1.00 51.44 H new ATOM 0 HG23 ILE A 53 9.518 5.571 -2.664 1.00 51.44 H new ATOM 0 HD11 ILE A 53 9.032 1.818 -1.002 1.00 54.22 H new ATOM 0 HD12 ILE A 53 10.549 1.884 -1.930 1.00 54.22 H new ATOM 0 HD13 ILE A 53 9.971 3.329 -1.068 1.00 54.22 H new ATOM 299 N ALA A 54 7.041 2.818 -5.906 1.00 21.11 N ATOM 300 CA ALA A 54 6.537 1.612 -6.564 1.00 61.53 C ATOM 301 C ALA A 54 5.165 1.848 -7.217 1.00 63.03 C ATOM 302 O ALA A 54 4.432 2.763 -6.828 1.00 45.40 O ATOM 303 CB ALA A 54 6.471 0.470 -5.552 1.00 24.32 C ATOM 0 H ALA A 54 6.316 3.429 -5.529 1.00 21.11 H new ATOM 0 HA ALA A 54 7.226 1.344 -7.365 1.00 61.53 H new ATOM 0 HB1 ALA A 54 6.096 -0.429 -6.041 1.00 24.32 H new ATOM 0 HB2 ALA A 54 7.468 0.278 -5.155 1.00 24.32 H new ATOM 0 HB3 ALA A 54 5.802 0.745 -4.736 1.00 24.32 H new ATOM 309 N PRO A 55 4.806 1.033 -8.231 1.00 34.22 N ATOM 310 CA PRO A 55 3.517 1.155 -8.940 1.00 53.22 C ATOM 311 C PRO A 55 2.290 1.097 -8.012 1.00 31.43 C ATOM 312 O PRO A 55 2.217 0.267 -7.103 1.00 3.55 O ATOM 313 CB PRO A 55 3.515 -0.048 -9.891 1.00 74.53 C ATOM 314 CG PRO A 55 4.953 -0.373 -10.093 1.00 22.43 C ATOM 315 CD PRO A 55 5.632 -0.061 -8.786 1.00 41.15 C ATOM 0 HA PRO A 55 3.437 2.123 -9.435 1.00 53.22 H new ATOM 0 HB2 PRO A 55 2.975 -0.892 -9.461 1.00 74.53 H new ATOM 0 HB3 PRO A 55 3.028 0.195 -10.835 1.00 74.53 H new ATOM 0 HG2 PRO A 55 5.083 -1.422 -10.361 1.00 22.43 H new ATOM 0 HG3 PRO A 55 5.377 0.218 -10.905 1.00 22.43 H new ATOM 0 HD2 PRO A 55 5.651 -0.927 -8.125 1.00 41.15 H new ATOM 0 HD3 PRO A 55 6.666 0.250 -8.933 1.00 41.15 H new ATOM 323 N SER A 56 1.332 1.988 -8.256 1.00 42.40 N ATOM 324 CA SER A 56 0.071 2.009 -7.502 1.00 13.11 C ATOM 325 C SER A 56 -0.924 0.990 -8.076 1.00 61.45 C ATOM 326 O SER A 56 -1.165 0.957 -9.283 1.00 31.45 O ATOM 327 CB SER A 56 -0.552 3.414 -7.530 1.00 54.33 C ATOM 328 OG SER A 56 0.274 4.370 -6.880 1.00 43.32 O ATOM 0 H SER A 56 1.401 2.710 -8.973 1.00 42.40 H new ATOM 0 HA SER A 56 0.294 1.740 -6.470 1.00 13.11 H new ATOM 0 HB2 SER A 56 -0.716 3.718 -8.564 1.00 54.33 H new ATOM 0 HB3 SER A 56 -1.528 3.388 -7.046 1.00 54.33 H new ATOM 0 HG SER A 56 -0.153 5.251 -6.919 1.00 43.32 H new ATOM 334 N ASP A 57 -1.504 0.170 -7.204 1.00 71.34 N ATOM 335 CA ASP A 57 -2.439 -0.884 -7.627 1.00 21.11 C ATOM 336 C ASP A 57 -3.902 -0.467 -7.427 1.00 54.12 C ATOM 337 O ASP A 57 -4.196 0.529 -6.759 1.00 22.44 O ATOM 338 CB ASP A 57 -2.170 -2.185 -6.861 1.00 20.12 C ATOM 339 CG ASP A 57 -0.775 -2.732 -7.107 1.00 23.10 C ATOM 340 OD1 ASP A 57 -0.495 -3.188 -8.234 1.00 42.01 O ATOM 341 OD2 ASP A 57 0.046 -2.721 -6.174 1.00 72.44 O ATOM 0 H ASP A 57 -1.347 0.210 -6.197 1.00 71.34 H new ATOM 0 HA ASP A 57 -2.274 -1.046 -8.692 1.00 21.11 H new ATOM 0 HB2 ASP A 57 -2.303 -2.008 -5.794 1.00 20.12 H new ATOM 0 HB3 ASP A 57 -2.906 -2.933 -7.154 1.00 20.12 H new ATOM 346 N THR A 58 -4.808 -1.236 -8.026 1.00 55.34 N ATOM 347 CA THR A 58 -6.251 -1.011 -7.883 1.00 35.10 C ATOM 348 C THR A 58 -6.968 -2.311 -7.502 1.00 41.25 C ATOM 349 O THR A 58 -7.158 -3.194 -8.340 1.00 35.43 O ATOM 350 CB THR A 58 -6.879 -0.472 -9.195 1.00 25.21 C ATOM 351 OG1 THR A 58 -6.213 0.727 -9.618 1.00 24.20 O ATOM 352 CG2 THR A 58 -8.368 -0.189 -9.017 1.00 43.41 C ATOM 0 H THR A 58 -4.569 -2.029 -8.621 1.00 55.34 H new ATOM 0 HA THR A 58 -6.377 -0.269 -7.095 1.00 35.10 H new ATOM 0 HB THR A 58 -6.757 -1.241 -9.958 1.00 25.21 H new ATOM 0 HG1 THR A 58 -6.621 1.052 -10.448 1.00 24.20 H new ATOM 0 HG21 THR A 58 -8.781 0.188 -9.953 1.00 43.41 H new ATOM 0 HG22 THR A 58 -8.882 -1.108 -8.737 1.00 43.41 H new ATOM 0 HG23 THR A 58 -8.506 0.556 -8.234 1.00 43.41 H new ATOM 360 N LEU A 59 -7.357 -2.430 -6.238 1.00 70.13 N ATOM 361 CA LEU A 59 -8.060 -3.622 -5.752 1.00 63.21 C ATOM 362 C LEU A 59 -9.569 -3.532 -6.035 1.00 73.54 C ATOM 363 O LEU A 59 -10.286 -2.738 -5.423 1.00 74.11 O ATOM 364 CB LEU A 59 -7.808 -3.817 -4.249 1.00 14.22 C ATOM 365 CG LEU A 59 -6.340 -4.070 -3.862 1.00 73.24 C ATOM 366 CD1 LEU A 59 -6.186 -4.175 -2.345 1.00 10.53 C ATOM 367 CD2 LEU A 59 -5.812 -5.329 -4.547 1.00 24.23 C ATOM 0 H LEU A 59 -7.199 -1.717 -5.526 1.00 70.13 H new ATOM 0 HA LEU A 59 -7.668 -4.486 -6.289 1.00 63.21 H new ATOM 0 HB2 LEU A 59 -8.160 -2.932 -3.719 1.00 14.22 H new ATOM 0 HB3 LEU A 59 -8.409 -4.657 -3.901 1.00 14.22 H new ATOM 0 HG LEU A 59 -5.748 -3.220 -4.203 1.00 73.24 H new ATOM 0 HD11 LEU A 59 -5.140 -4.354 -2.097 1.00 10.53 H new ATOM 0 HD12 LEU A 59 -6.515 -3.245 -1.881 1.00 10.53 H new ATOM 0 HD13 LEU A 59 -6.793 -5.001 -1.974 1.00 10.53 H new ATOM 0 HD21 LEU A 59 -4.773 -5.490 -4.261 1.00 24.23 H new ATOM 0 HD22 LEU A 59 -6.410 -6.187 -4.242 1.00 24.23 H new ATOM 0 HD23 LEU A 59 -5.876 -5.209 -5.628 1.00 24.23 H new ATOM 379 N THR A 60 -10.029 -4.343 -6.986 1.00 74.25 N ATOM 380 CA THR A 60 -11.453 -4.399 -7.361 1.00 32.43 C ATOM 381 C THR A 60 -12.205 -5.478 -6.564 1.00 52.11 C ATOM 382 O THR A 60 -13.429 -5.601 -6.648 1.00 70.42 O ATOM 383 CB THR A 60 -11.611 -4.692 -8.873 1.00 3.34 C ATOM 384 OG1 THR A 60 -13.000 -4.799 -9.225 1.00 50.21 O ATOM 385 CG2 THR A 60 -10.878 -5.974 -9.261 1.00 33.13 C ATOM 0 H THR A 60 -9.435 -4.978 -7.519 1.00 74.25 H new ATOM 0 HA THR A 60 -11.882 -3.424 -7.128 1.00 32.43 H new ATOM 0 HB THR A 60 -11.169 -3.860 -9.421 1.00 3.34 H new ATOM 0 HG1 THR A 60 -13.533 -4.944 -8.415 1.00 50.21 H new ATOM 0 HG21 THR A 60 -11.005 -6.157 -10.328 1.00 33.13 H new ATOM 0 HG22 THR A 60 -9.817 -5.869 -9.034 1.00 33.13 H new ATOM 0 HG23 THR A 60 -11.288 -6.812 -8.698 1.00 33.13 H new ATOM 393 N ASP A 61 -11.457 -6.263 -5.800 1.00 54.44 N ATOM 394 CA ASP A 61 -12.023 -7.336 -4.980 1.00 5.15 C ATOM 395 C ASP A 61 -12.685 -6.781 -3.707 1.00 75.45 C ATOM 396 O ASP A 61 -12.074 -5.992 -2.987 1.00 3.15 O ATOM 397 CB ASP A 61 -10.905 -8.310 -4.600 1.00 1.03 C ATOM 398 CG ASP A 61 -10.125 -8.779 -5.813 1.00 13.12 C ATOM 399 OD1 ASP A 61 -9.210 -8.052 -6.258 1.00 64.14 O ATOM 400 OD2 ASP A 61 -10.421 -9.875 -6.327 1.00 63.54 O ATOM 0 H ASP A 61 -10.443 -6.178 -5.728 1.00 54.44 H new ATOM 0 HA ASP A 61 -12.792 -7.848 -5.558 1.00 5.15 H new ATOM 0 HB2 ASP A 61 -10.226 -7.827 -3.897 1.00 1.03 H new ATOM 0 HB3 ASP A 61 -11.333 -9.172 -4.089 1.00 1.03 H new ATOM 405 N TYR A 62 -13.928 -7.200 -3.430 1.00 14.15 N ATOM 406 CA TYR A 62 -14.643 -6.749 -2.225 1.00 73.23 C ATOM 407 C TYR A 62 -13.792 -6.949 -0.962 1.00 61.31 C ATOM 408 O TYR A 62 -13.519 -6.003 -0.227 1.00 10.43 O ATOM 409 CB TYR A 62 -15.983 -7.486 -2.071 1.00 24.14 C ATOM 410 CG TYR A 62 -16.703 -7.162 -0.768 1.00 34.52 C ATOM 411 CD1 TYR A 62 -17.454 -5.997 -0.630 1.00 44.12 C ATOM 412 CD2 TYR A 62 -16.609 -8.012 0.332 1.00 51.31 C ATOM 413 CE1 TYR A 62 -18.088 -5.691 0.562 1.00 4.15 C ATOM 414 CE2 TYR A 62 -17.243 -7.715 1.524 1.00 1.34 C ATOM 415 CZ TYR A 62 -17.979 -6.550 1.634 1.00 30.14 C ATOM 416 OH TYR A 62 -18.605 -6.242 2.823 1.00 21.52 O ATOM 0 H TYR A 62 -14.456 -7.845 -4.018 1.00 14.15 H new ATOM 0 HA TYR A 62 -14.838 -5.683 -2.346 1.00 73.23 H new ATOM 0 HB2 TYR A 62 -16.630 -7.228 -2.909 1.00 24.14 H new ATOM 0 HB3 TYR A 62 -15.807 -8.560 -2.123 1.00 24.14 H new ATOM 0 HD1 TYR A 62 -17.543 -5.321 -1.467 1.00 44.12 H new ATOM 0 HD2 TYR A 62 -16.030 -8.920 0.252 1.00 51.31 H new ATOM 0 HE1 TYR A 62 -18.666 -4.783 0.651 1.00 4.15 H new ATOM 0 HE2 TYR A 62 -17.164 -8.389 2.364 1.00 1.34 H new ATOM 0 HH TYR A 62 -18.635 -7.039 3.393 1.00 21.52 H new ATOM 426 N HIS A 63 -13.380 -8.185 -0.703 1.00 23.21 N ATOM 427 CA HIS A 63 -12.509 -8.462 0.439 1.00 23.10 C ATOM 428 C HIS A 63 -11.044 -8.200 0.065 1.00 34.22 C ATOM 429 O HIS A 63 -10.295 -9.120 -0.273 1.00 53.40 O ATOM 430 CB HIS A 63 -12.703 -9.903 0.942 1.00 63.10 C ATOM 431 CG HIS A 63 -13.155 -9.977 2.368 1.00 32.14 C ATOM 432 ND1 HIS A 63 -13.736 -11.099 2.914 1.00 24.05 N ATOM 433 CD2 HIS A 63 -13.110 -9.059 3.363 1.00 44.21 C ATOM 434 CE1 HIS A 63 -14.026 -10.870 4.175 1.00 40.34 C ATOM 435 NE2 HIS A 63 -13.657 -9.643 4.475 1.00 32.34 N ATOM 0 H HIS A 63 -13.630 -9.003 -1.259 1.00 23.21 H new ATOM 0 HA HIS A 63 -12.781 -7.790 1.253 1.00 23.10 H new ATOM 0 HB2 HIS A 63 -13.435 -10.406 0.310 1.00 63.10 H new ATOM 0 HB3 HIS A 63 -11.764 -10.447 0.837 1.00 63.10 H new ATOM 0 HD2 HIS A 63 -12.717 -8.056 3.293 1.00 44.21 H new ATOM 0 HE1 HIS A 63 -14.490 -11.572 4.852 1.00 40.34 H new ATOM 0 HE2 HIS A 63 -13.761 -9.199 5.387 1.00 32.34 H new ATOM 444 N TYR A 64 -10.655 -6.930 0.105 1.00 60.24 N ATOM 445 CA TYR A 64 -9.319 -6.523 -0.319 1.00 54.04 C ATOM 446 C TYR A 64 -8.260 -6.831 0.749 1.00 25.50 C ATOM 447 O TYR A 64 -8.391 -6.453 1.918 1.00 41.11 O ATOM 448 CB TYR A 64 -9.298 -5.031 -0.681 1.00 42.24 C ATOM 449 CG TYR A 64 -9.512 -4.079 0.488 1.00 12.11 C ATOM 450 CD1 TYR A 64 -10.790 -3.729 0.909 1.00 0.31 C ATOM 451 CD2 TYR A 64 -8.430 -3.519 1.162 1.00 22.52 C ATOM 452 CE1 TYR A 64 -10.981 -2.852 1.961 1.00 22.20 C ATOM 453 CE2 TYR A 64 -8.617 -2.642 2.212 1.00 25.33 C ATOM 454 CZ TYR A 64 -9.894 -2.313 2.608 1.00 72.44 C ATOM 455 OH TYR A 64 -10.087 -1.439 3.655 1.00 54.23 O ATOM 0 H TYR A 64 -11.246 -6.164 0.427 1.00 60.24 H new ATOM 0 HA TYR A 64 -9.069 -7.105 -1.206 1.00 54.04 H new ATOM 0 HB2 TYR A 64 -8.340 -4.800 -1.147 1.00 42.24 H new ATOM 0 HB3 TYR A 64 -10.069 -4.843 -1.428 1.00 42.24 H new ATOM 0 HD1 TYR A 64 -11.648 -4.149 0.406 1.00 0.31 H new ATOM 0 HD2 TYR A 64 -7.426 -3.775 0.858 1.00 22.52 H new ATOM 0 HE1 TYR A 64 -11.981 -2.591 2.274 1.00 22.20 H new ATOM 0 HE2 TYR A 64 -7.765 -2.216 2.721 1.00 25.33 H new ATOM 0 HH TYR A 64 -9.218 -1.150 4.004 1.00 54.23 H new ATOM 465 N VAL A 65 -7.224 -7.546 0.338 1.00 14.12 N ATOM 466 CA VAL A 65 -6.085 -7.847 1.205 1.00 51.14 C ATOM 467 C VAL A 65 -4.778 -7.527 0.462 1.00 35.51 C ATOM 468 O VAL A 65 -4.408 -8.212 -0.492 1.00 35.23 O ATOM 469 CB VAL A 65 -6.106 -9.335 1.655 1.00 42.22 C ATOM 470 CG1 VAL A 65 -4.899 -9.664 2.537 1.00 52.35 C ATOM 471 CG2 VAL A 65 -7.421 -9.665 2.380 1.00 60.53 C ATOM 0 H VAL A 65 -7.145 -7.935 -0.602 1.00 14.12 H new ATOM 0 HA VAL A 65 -6.151 -7.229 2.100 1.00 51.14 H new ATOM 0 HB VAL A 65 -6.043 -9.956 0.762 1.00 42.22 H new ATOM 0 HG11 VAL A 65 -4.941 -10.711 2.836 1.00 52.35 H new ATOM 0 HG12 VAL A 65 -3.980 -9.483 1.979 1.00 52.35 H new ATOM 0 HG13 VAL A 65 -4.914 -9.032 3.425 1.00 52.35 H new ATOM 0 HG21 VAL A 65 -7.415 -10.711 2.686 1.00 60.53 H new ATOM 0 HG22 VAL A 65 -7.521 -9.030 3.260 1.00 60.53 H new ATOM 0 HG23 VAL A 65 -8.261 -9.489 1.708 1.00 60.53 H new ATOM 481 N SER A 66 -4.090 -6.470 0.896 1.00 5.12 N ATOM 482 CA SER A 66 -2.918 -5.953 0.169 1.00 34.20 C ATOM 483 C SER A 66 -1.603 -6.535 0.696 1.00 33.10 C ATOM 484 O SER A 66 -1.532 -7.047 1.815 1.00 41.45 O ATOM 485 CB SER A 66 -2.868 -4.421 0.257 1.00 41.45 C ATOM 486 OG SER A 66 -2.669 -3.988 1.592 1.00 5.12 O ATOM 0 H SER A 66 -4.319 -5.953 1.745 1.00 5.12 H new ATOM 0 HA SER A 66 -3.029 -6.263 -0.870 1.00 34.20 H new ATOM 0 HB2 SER A 66 -2.063 -4.044 -0.374 1.00 41.45 H new ATOM 0 HB3 SER A 66 -3.797 -4.002 -0.129 1.00 41.45 H new ATOM 0 HG SER A 66 -3.454 -4.219 2.131 1.00 5.12 H new ATOM 492 N THR A 67 -0.557 -6.442 -0.123 1.00 13.41 N ATOM 493 CA THR A 67 0.773 -6.969 0.226 1.00 31.11 C ATOM 494 C THR A 67 1.879 -5.929 -0.002 1.00 12.05 C ATOM 495 O THR A 67 1.799 -5.125 -0.930 1.00 43.14 O ATOM 496 CB THR A 67 1.117 -8.219 -0.622 1.00 1.52 C ATOM 497 OG1 THR A 67 0.846 -7.961 -2.009 1.00 43.45 O ATOM 498 CG2 THR A 67 0.327 -9.441 -0.158 1.00 14.45 C ATOM 0 H THR A 67 -0.600 -6.003 -1.043 1.00 13.41 H new ATOM 0 HA THR A 67 0.728 -7.228 1.284 1.00 31.11 H new ATOM 0 HB THR A 67 2.178 -8.432 -0.491 1.00 1.52 H new ATOM 0 HG1 THR A 67 1.068 -8.755 -2.539 1.00 43.45 H new ATOM 0 HG21 THR A 67 0.592 -10.301 -0.774 1.00 14.45 H new ATOM 0 HG22 THR A 67 0.565 -9.654 0.884 1.00 14.45 H new ATOM 0 HG23 THR A 67 -0.740 -9.242 -0.253 1.00 14.45 H new ATOM 506 N PRO A 68 2.924 -5.918 0.851 1.00 60.30 N ATOM 507 CA PRO A 68 4.124 -5.098 0.612 1.00 71.12 C ATOM 508 C PRO A 68 4.967 -5.645 -0.559 1.00 22.22 C ATOM 509 O PRO A 68 5.505 -6.753 -0.484 1.00 45.32 O ATOM 510 CB PRO A 68 4.893 -5.201 1.935 1.00 25.33 C ATOM 511 CG PRO A 68 4.455 -6.501 2.525 1.00 12.40 C ATOM 512 CD PRO A 68 3.013 -6.673 2.117 1.00 53.31 C ATOM 0 HA PRO A 68 3.880 -4.073 0.333 1.00 71.12 H new ATOM 0 HB2 PRO A 68 5.970 -5.184 1.770 1.00 25.33 H new ATOM 0 HB3 PRO A 68 4.658 -4.367 2.596 1.00 25.33 H new ATOM 0 HG2 PRO A 68 5.067 -7.324 2.155 1.00 12.40 H new ATOM 0 HG3 PRO A 68 4.556 -6.491 3.610 1.00 12.40 H new ATOM 0 HD2 PRO A 68 2.757 -7.723 1.977 1.00 53.31 H new ATOM 0 HD3 PRO A 68 2.332 -6.277 2.870 1.00 53.31 H new ATOM 520 N LYS A 69 5.069 -4.871 -1.643 1.00 11.24 N ATOM 521 CA LYS A 69 5.815 -5.301 -2.840 1.00 10.41 C ATOM 522 C LYS A 69 7.296 -5.600 -2.547 1.00 12.53 C ATOM 523 O LYS A 69 7.880 -5.088 -1.590 1.00 31.32 O ATOM 524 CB LYS A 69 5.748 -4.238 -3.946 1.00 15.31 C ATOM 525 CG LYS A 69 4.370 -4.035 -4.568 1.00 31.05 C ATOM 526 CD LYS A 69 4.455 -3.098 -5.780 1.00 54.01 C ATOM 527 CE LYS A 69 3.088 -2.755 -6.360 1.00 34.10 C ATOM 528 NZ LYS A 69 2.377 -3.949 -6.891 1.00 75.02 N ATOM 0 H LYS A 69 4.648 -3.945 -1.721 1.00 11.24 H new ATOM 0 HA LYS A 69 5.334 -6.222 -3.169 1.00 10.41 H new ATOM 0 HB2 LYS A 69 6.087 -3.287 -3.535 1.00 15.31 H new ATOM 0 HB3 LYS A 69 6.448 -4.513 -4.735 1.00 15.31 H new ATOM 0 HG2 LYS A 69 3.958 -4.997 -4.874 1.00 31.05 H new ATOM 0 HG3 LYS A 69 3.689 -3.618 -3.827 1.00 31.05 H new ATOM 0 HD2 LYS A 69 4.961 -2.178 -5.487 1.00 54.01 H new ATOM 0 HD3 LYS A 69 5.065 -3.566 -6.553 1.00 54.01 H new ATOM 0 HE2 LYS A 69 2.477 -2.286 -5.589 1.00 34.10 H new ATOM 0 HE3 LYS A 69 3.209 -2.024 -7.159 1.00 34.10 H new ATOM 0 HZ1 LYS A 69 2.425 -3.948 -7.930 1.00 75.02 H new ATOM 0 HZ2 LYS A 69 2.826 -4.812 -6.524 1.00 75.02 H new ATOM 0 HZ3 LYS A 69 1.382 -3.922 -6.591 1.00 75.02 H new ATOM 542 N ASP A 70 7.897 -6.430 -3.392 1.00 71.23 N ATOM 543 CA ASP A 70 9.333 -6.682 -3.337 1.00 5.04 C ATOM 544 C ASP A 70 10.103 -5.495 -3.943 1.00 43.42 C ATOM 545 O ASP A 70 10.329 -5.428 -5.154 1.00 61.20 O ATOM 546 CB ASP A 70 9.657 -7.989 -4.068 1.00 51.44 C ATOM 547 CG ASP A 70 11.145 -8.295 -4.111 1.00 61.03 C ATOM 548 OD1 ASP A 70 11.750 -8.475 -3.036 1.00 61.42 O ATOM 549 OD2 ASP A 70 11.710 -8.373 -5.224 1.00 74.30 O ATOM 0 H ASP A 70 7.409 -6.942 -4.127 1.00 71.23 H new ATOM 0 HA ASP A 70 9.645 -6.786 -2.298 1.00 5.04 H new ATOM 0 HB2 ASP A 70 9.137 -8.812 -3.577 1.00 51.44 H new ATOM 0 HB3 ASP A 70 9.274 -7.933 -5.087 1.00 51.44 H new ATOM 554 N ILE A 71 10.450 -4.530 -3.095 1.00 14.33 N ATOM 555 CA ILE A 71 11.177 -3.336 -3.535 1.00 61.43 C ATOM 556 C ILE A 71 12.675 -3.447 -3.194 1.00 13.21 C ATOM 557 O ILE A 71 13.073 -3.284 -2.037 1.00 61.34 O ATOM 558 CB ILE A 71 10.601 -2.049 -2.887 1.00 73.13 C ATOM 559 CG1 ILE A 71 9.076 -1.977 -3.090 1.00 24.14 C ATOM 560 CG2 ILE A 71 11.273 -0.808 -3.477 1.00 21.33 C ATOM 561 CD1 ILE A 71 8.423 -0.766 -2.448 1.00 35.14 C ATOM 0 H ILE A 71 10.240 -4.549 -2.097 1.00 14.33 H new ATOM 0 HA ILE A 71 11.056 -3.270 -4.616 1.00 61.43 H new ATOM 0 HB ILE A 71 10.807 -2.082 -1.817 1.00 73.13 H new ATOM 0 HG12 ILE A 71 8.862 -1.968 -4.159 1.00 24.14 H new ATOM 0 HG13 ILE A 71 8.623 -2.880 -2.682 1.00 24.14 H new ATOM 0 HG21 ILE A 71 10.858 0.086 -3.012 1.00 21.33 H new ATOM 0 HG22 ILE A 71 12.346 -0.851 -3.288 1.00 21.33 H new ATOM 0 HG23 ILE A 71 11.095 -0.774 -4.552 1.00 21.33 H new ATOM 0 HD11 ILE A 71 7.350 -0.789 -2.636 1.00 35.14 H new ATOM 0 HD12 ILE A 71 8.603 -0.782 -1.373 1.00 35.14 H new ATOM 0 HD13 ILE A 71 8.847 0.144 -2.873 1.00 35.14 H new ATOM 573 N PRO A 72 13.530 -3.726 -4.197 1.00 4.01 N ATOM 574 CA PRO A 72 14.979 -3.887 -3.978 1.00 53.24 C ATOM 575 C PRO A 72 15.650 -2.597 -3.470 1.00 20.52 C ATOM 576 O PRO A 72 15.851 -1.644 -4.225 1.00 53.21 O ATOM 577 CB PRO A 72 15.514 -4.285 -5.363 1.00 33.33 C ATOM 578 CG PRO A 72 14.483 -3.792 -6.327 1.00 73.02 C ATOM 579 CD PRO A 72 13.162 -3.900 -5.616 1.00 62.13 C ATOM 0 HA PRO A 72 15.193 -4.625 -3.205 1.00 53.24 H new ATOM 0 HB2 PRO A 72 16.486 -3.831 -5.557 1.00 33.33 H new ATOM 0 HB3 PRO A 72 15.645 -5.364 -5.441 1.00 33.33 H new ATOM 0 HG2 PRO A 72 14.685 -2.762 -6.620 1.00 73.02 H new ATOM 0 HG3 PRO A 72 14.485 -4.389 -7.239 1.00 73.02 H new ATOM 0 HD2 PRO A 72 12.462 -3.133 -5.948 1.00 62.13 H new ATOM 0 HD3 PRO A 72 12.686 -4.864 -5.794 1.00 62.13 H new ATOM 587 N GLY A 73 15.981 -2.572 -2.178 1.00 13.51 N ATOM 588 CA GLY A 73 16.645 -1.411 -1.589 1.00 44.31 C ATOM 589 C GLY A 73 15.756 -0.608 -0.643 1.00 72.21 C ATOM 590 O GLY A 73 16.116 0.497 -0.240 1.00 0.24 O ATOM 0 H GLY A 73 15.802 -3.335 -1.526 1.00 13.51 H new ATOM 0 HA2 GLY A 73 17.529 -1.746 -1.046 1.00 44.31 H new ATOM 0 HA3 GLY A 73 16.992 -0.757 -2.389 1.00 44.31 H new ATOM 594 N TYR A 74 14.588 -1.148 -0.289 1.00 64.30 N ATOM 595 CA TYR A 74 13.685 -0.481 0.661 1.00 54.41 C ATOM 596 C TYR A 74 13.203 -1.425 1.772 1.00 51.23 C ATOM 597 O TYR A 74 12.937 -2.603 1.541 1.00 52.32 O ATOM 598 CB TYR A 74 12.490 0.135 -0.074 1.00 65.15 C ATOM 599 CG TYR A 74 12.819 1.453 -0.746 1.00 61.12 C ATOM 600 CD1 TYR A 74 13.398 1.497 -2.009 1.00 1.32 C ATOM 601 CD2 TYR A 74 12.562 2.657 -0.100 1.00 35.34 C ATOM 602 CE1 TYR A 74 13.707 2.704 -2.608 1.00 63.52 C ATOM 603 CE2 TYR A 74 12.864 3.862 -0.696 1.00 34.25 C ATOM 604 CZ TYR A 74 13.440 3.883 -1.946 1.00 12.12 C ATOM 605 OH TYR A 74 13.745 5.091 -2.537 1.00 10.22 O ATOM 0 H TYR A 74 14.243 -2.041 -0.642 1.00 64.30 H new ATOM 0 HA TYR A 74 14.257 0.313 1.140 1.00 54.41 H new ATOM 0 HB2 TYR A 74 12.131 -0.569 -0.825 1.00 65.15 H new ATOM 0 HB3 TYR A 74 11.676 0.289 0.634 1.00 65.15 H new ATOM 0 HD1 TYR A 74 13.610 0.575 -2.530 1.00 1.32 H new ATOM 0 HD2 TYR A 74 12.119 2.648 0.885 1.00 35.34 H new ATOM 0 HE1 TYR A 74 14.156 2.723 -3.590 1.00 63.52 H new ATOM 0 HE2 TYR A 74 12.649 4.788 -0.183 1.00 34.25 H new ATOM 0 HH TYR A 74 13.491 5.822 -1.936 1.00 10.22 H new ATOM 615 N LYS A 75 13.096 -0.882 2.984 1.00 11.01 N ATOM 616 CA LYS A 75 12.699 -1.659 4.166 1.00 12.14 C ATOM 617 C LYS A 75 11.316 -1.208 4.677 1.00 65.00 C ATOM 618 O LYS A 75 11.123 -0.038 5.003 1.00 51.44 O ATOM 619 CB LYS A 75 13.748 -1.466 5.277 1.00 40.34 C ATOM 620 CG LYS A 75 13.797 -2.590 6.312 1.00 12.13 C ATOM 621 CD LYS A 75 14.490 -3.833 5.754 1.00 3.54 C ATOM 622 CE LYS A 75 14.675 -4.914 6.818 1.00 34.12 C ATOM 623 NZ LYS A 75 15.554 -6.022 6.345 1.00 35.13 N ATOM 0 H LYS A 75 13.280 0.102 3.178 1.00 11.01 H new ATOM 0 HA LYS A 75 12.639 -2.712 3.890 1.00 12.14 H new ATOM 0 HB2 LYS A 75 14.732 -1.371 4.817 1.00 40.34 H new ATOM 0 HB3 LYS A 75 13.545 -0.526 5.791 1.00 40.34 H new ATOM 0 HG2 LYS A 75 14.325 -2.245 7.201 1.00 12.13 H new ATOM 0 HG3 LYS A 75 12.784 -2.845 6.622 1.00 12.13 H new ATOM 0 HD2 LYS A 75 13.903 -4.235 4.928 1.00 3.54 H new ATOM 0 HD3 LYS A 75 15.462 -3.554 5.348 1.00 3.54 H new ATOM 0 HE2 LYS A 75 15.105 -4.469 7.715 1.00 34.12 H new ATOM 0 HE3 LYS A 75 13.702 -5.318 7.097 1.00 34.12 H new ATOM 0 HZ1 LYS A 75 15.652 -6.733 7.098 1.00 35.13 H new ATOM 0 HZ2 LYS A 75 15.132 -6.465 5.504 1.00 35.13 H new ATOM 0 HZ3 LYS A 75 16.491 -5.642 6.103 1.00 35.13 H new ATOM 637 N LEU A 76 10.355 -2.128 4.749 1.00 2.52 N ATOM 638 CA LEU A 76 9.012 -1.793 5.240 1.00 62.00 C ATOM 639 C LEU A 76 9.032 -1.476 6.743 1.00 74.51 C ATOM 640 O LEU A 76 9.343 -2.343 7.564 1.00 12.12 O ATOM 641 CB LEU A 76 8.039 -2.948 4.979 1.00 75.11 C ATOM 642 CG LEU A 76 6.598 -2.694 5.448 1.00 31.15 C ATOM 643 CD1 LEU A 76 5.929 -1.618 4.597 1.00 32.14 C ATOM 644 CD2 LEU A 76 5.790 -3.986 5.432 1.00 71.31 C ATOM 0 H LEU A 76 10.476 -3.104 4.477 1.00 2.52 H new ATOM 0 HA LEU A 76 8.678 -0.908 4.699 1.00 62.00 H new ATOM 0 HB2 LEU A 76 8.026 -3.159 3.910 1.00 75.11 H new ATOM 0 HB3 LEU A 76 8.416 -3.842 5.476 1.00 75.11 H new ATOM 0 HG LEU A 76 6.634 -2.332 6.475 1.00 31.15 H new ATOM 0 HD11 LEU A 76 4.910 -1.457 4.949 1.00 32.14 H new ATOM 0 HD12 LEU A 76 6.492 -0.688 4.677 1.00 32.14 H new ATOM 0 HD13 LEU A 76 5.906 -1.939 3.556 1.00 32.14 H new ATOM 0 HD21 LEU A 76 4.773 -3.783 5.768 1.00 71.31 H new ATOM 0 HD22 LEU A 76 5.765 -4.387 4.419 1.00 71.31 H new ATOM 0 HD23 LEU A 76 6.254 -4.713 6.098 1.00 71.31 H new ATOM 656 N ARG A 77 8.689 -0.239 7.104 1.00 4.42 N ATOM 657 CA ARG A 77 8.714 0.182 8.511 1.00 41.53 C ATOM 658 C ARG A 77 7.372 -0.098 9.217 1.00 41.34 C ATOM 659 O ARG A 77 7.346 -0.384 10.415 1.00 43.10 O ATOM 660 CB ARG A 77 9.064 1.675 8.625 1.00 32.02 C ATOM 661 CG ARG A 77 7.912 2.618 8.295 1.00 53.02 C ATOM 662 CD ARG A 77 8.279 4.085 8.511 1.00 32.45 C ATOM 663 NE ARG A 77 7.088 4.897 8.749 1.00 53.44 N ATOM 664 CZ ARG A 77 7.042 6.199 8.694 1.00 14.34 C ATOM 665 NH1 ARG A 77 8.084 6.893 8.375 1.00 62.31 N ATOM 666 NH2 ARG A 77 5.933 6.802 8.970 1.00 34.42 N ATOM 0 H ARG A 77 8.393 0.486 6.450 1.00 4.42 H new ATOM 0 HA ARG A 77 9.485 -0.406 9.009 1.00 41.53 H new ATOM 0 HB2 ARG A 77 9.406 1.879 9.640 1.00 32.02 H new ATOM 0 HB3 ARG A 77 9.898 1.892 7.958 1.00 32.02 H new ATOM 0 HG2 ARG A 77 7.611 2.471 7.258 1.00 53.02 H new ATOM 0 HG3 ARG A 77 7.051 2.367 8.915 1.00 53.02 H new ATOM 0 HD2 ARG A 77 8.957 4.172 9.360 1.00 32.45 H new ATOM 0 HD3 ARG A 77 8.811 4.462 7.638 1.00 32.45 H new ATOM 0 HE ARG A 77 6.223 4.406 8.976 1.00 53.44 H new ATOM 0 HH11 ARG A 77 8.964 6.423 8.160 1.00 62.31 H new ATOM 0 HH12 ARG A 77 8.027 7.911 8.338 1.00 62.31 H new ATOM 0 HH21 ARG A 77 5.108 6.260 9.227 1.00 34.42 H new ATOM 0 HH22 ARG A 77 5.883 7.820 8.931 1.00 34.42 H new ATOM 680 N GLU A 78 6.262 -0.017 8.472 1.00 44.13 N ATOM 681 CA GLU A 78 4.926 -0.208 9.058 1.00 71.35 C ATOM 682 C GLU A 78 3.869 -0.548 7.995 1.00 73.44 C ATOM 683 O GLU A 78 4.061 -0.307 6.801 1.00 14.12 O ATOM 684 CB GLU A 78 4.495 1.053 9.824 1.00 72.15 C ATOM 685 CG GLU A 78 4.297 2.276 8.931 1.00 4.24 C ATOM 686 CD GLU A 78 3.938 3.530 9.713 1.00 1.13 C ATOM 687 OE1 GLU A 78 4.860 4.200 10.226 1.00 31.51 O ATOM 688 OE2 GLU A 78 2.742 3.860 9.808 1.00 64.12 O ATOM 0 H GLU A 78 6.260 0.178 7.471 1.00 44.13 H new ATOM 0 HA GLU A 78 4.996 -1.053 9.743 1.00 71.35 H new ATOM 0 HB2 GLU A 78 3.565 0.846 10.353 1.00 72.15 H new ATOM 0 HB3 GLU A 78 5.247 1.283 10.579 1.00 72.15 H new ATOM 0 HG2 GLU A 78 5.210 2.457 8.364 1.00 4.24 H new ATOM 0 HG3 GLU A 78 3.509 2.067 8.208 1.00 4.24 H new ATOM 695 N ILE A 79 2.751 -1.105 8.453 1.00 55.24 N ATOM 696 CA ILE A 79 1.614 -1.438 7.590 1.00 0.10 C ATOM 697 C ILE A 79 0.367 -0.613 7.975 1.00 61.41 C ATOM 698 O ILE A 79 -0.032 -0.584 9.142 1.00 63.24 O ATOM 699 CB ILE A 79 1.284 -2.955 7.675 1.00 11.05 C ATOM 700 CG1 ILE A 79 2.430 -3.791 7.074 1.00 13.41 C ATOM 701 CG2 ILE A 79 -0.035 -3.270 6.973 1.00 1.11 C ATOM 702 CD1 ILE A 79 2.187 -5.284 7.108 1.00 71.11 C ATOM 0 H ILE A 79 2.605 -1.340 9.435 1.00 55.24 H new ATOM 0 HA ILE A 79 1.894 -1.192 6.566 1.00 0.10 H new ATOM 0 HB ILE A 79 1.177 -3.219 8.727 1.00 11.05 H new ATOM 0 HG12 ILE A 79 2.588 -3.482 6.041 1.00 13.41 H new ATOM 0 HG13 ILE A 79 3.350 -3.571 7.616 1.00 13.41 H new ATOM 0 HG21 ILE A 79 -0.241 -4.338 7.048 1.00 1.11 H new ATOM 0 HG22 ILE A 79 -0.842 -2.711 7.447 1.00 1.11 H new ATOM 0 HG23 ILE A 79 0.035 -2.987 5.923 1.00 1.11 H new ATOM 0 HD11 ILE A 79 3.039 -5.801 6.667 1.00 71.11 H new ATOM 0 HD12 ILE A 79 2.060 -5.609 8.141 1.00 71.11 H new ATOM 0 HD13 ILE A 79 1.286 -5.519 6.541 1.00 71.11 H new ATOM 714 N PRO A 80 -0.266 0.073 6.995 1.00 63.40 N ATOM 715 CA PRO A 80 -1.464 0.902 7.243 1.00 63.01 C ATOM 716 C PRO A 80 -2.666 0.098 7.780 1.00 73.12 C ATOM 717 O PRO A 80 -2.874 -1.058 7.410 1.00 54.45 O ATOM 718 CB PRO A 80 -1.788 1.491 5.857 1.00 3.33 C ATOM 719 CG PRO A 80 -1.123 0.569 4.891 1.00 43.42 C ATOM 720 CD PRO A 80 0.130 0.104 5.575 1.00 50.20 C ATOM 0 HA PRO A 80 -1.273 1.650 8.012 1.00 63.01 H new ATOM 0 HB2 PRO A 80 -2.864 1.535 5.687 1.00 3.33 H new ATOM 0 HB3 PRO A 80 -1.408 2.508 5.760 1.00 3.33 H new ATOM 0 HG2 PRO A 80 -1.770 -0.273 4.643 1.00 43.42 H new ATOM 0 HG3 PRO A 80 -0.893 1.080 3.956 1.00 43.42 H new ATOM 0 HD2 PRO A 80 0.444 -0.878 5.221 1.00 50.20 H new ATOM 0 HD3 PRO A 80 0.962 0.786 5.402 1.00 50.20 H new ATOM 728 N HIS A 81 -3.471 0.733 8.635 1.00 52.31 N ATOM 729 CA HIS A 81 -4.617 0.074 9.280 1.00 34.33 C ATOM 730 C HIS A 81 -5.592 -0.535 8.253 1.00 74.13 C ATOM 731 O HIS A 81 -6.229 -1.554 8.511 1.00 21.31 O ATOM 732 CB HIS A 81 -5.371 1.074 10.173 1.00 2.44 C ATOM 733 CG HIS A 81 -6.142 2.114 9.410 1.00 13.33 C ATOM 734 ND1 HIS A 81 -5.589 3.301 8.984 1.00 1.34 N ATOM 735 CD2 HIS A 81 -7.430 2.132 8.982 1.00 62.30 C ATOM 736 CE1 HIS A 81 -6.494 4.000 8.329 1.00 42.14 C ATOM 737 NE2 HIS A 81 -7.617 3.314 8.314 1.00 43.01 N ATOM 0 H HIS A 81 -3.351 1.711 8.900 1.00 52.31 H new ATOM 0 HA HIS A 81 -4.219 -0.740 9.887 1.00 34.33 H new ATOM 0 HB2 HIS A 81 -6.059 0.525 10.815 1.00 2.44 H new ATOM 0 HB3 HIS A 81 -4.655 1.573 10.826 1.00 2.44 H new ATOM 0 HD2 HIS A 81 -8.169 1.360 9.138 1.00 62.30 H new ATOM 0 HE1 HIS A 81 -6.340 4.971 7.881 1.00 42.14 H new ATOM 0 HE2 HIS A 81 -8.488 3.614 7.875 1.00 43.01 H new ATOM 746 N ASN A 82 -5.700 0.099 7.091 1.00 15.10 N ATOM 747 CA ASN A 82 -6.651 -0.325 6.054 1.00 74.33 C ATOM 748 C ASN A 82 -6.006 -1.271 5.028 1.00 73.04 C ATOM 749 O ASN A 82 -6.487 -1.392 3.909 1.00 35.13 O ATOM 750 CB ASN A 82 -7.231 0.908 5.345 1.00 43.25 C ATOM 751 CG ASN A 82 -6.158 1.804 4.753 1.00 24.35 C ATOM 752 OD1 ASN A 82 -5.059 1.917 5.286 1.00 15.04 O ATOM 753 ND2 ASN A 82 -6.464 2.446 3.648 1.00 10.43 N ATOM 0 H ASN A 82 -5.141 0.913 6.837 1.00 15.10 H new ATOM 0 HA ASN A 82 -7.451 -0.878 6.546 1.00 74.33 H new ATOM 0 HB2 ASN A 82 -7.904 0.582 4.552 1.00 43.25 H new ATOM 0 HB3 ASN A 82 -7.827 1.482 6.054 1.00 43.25 H new ATOM 0 HD21 ASN A 82 -5.778 3.060 3.208 1.00 10.43 H new ATOM 0 HD22 ASN A 82 -7.387 2.330 3.230 1.00 10.43 H new ATOM 760 N ALA A 83 -4.930 -1.951 5.417 1.00 23.23 N ATOM 761 CA ALA A 83 -4.249 -2.892 4.518 1.00 61.53 C ATOM 762 C ALA A 83 -5.099 -4.146 4.232 1.00 55.03 C ATOM 763 O ALA A 83 -4.961 -4.775 3.177 1.00 12.00 O ATOM 764 CB ALA A 83 -2.896 -3.285 5.099 1.00 72.32 C ATOM 0 H ALA A 83 -4.509 -1.872 6.343 1.00 23.23 H new ATOM 0 HA ALA A 83 -4.099 -2.384 3.565 1.00 61.53 H new ATOM 0 HB1 ALA A 83 -2.399 -3.983 4.425 1.00 72.32 H new ATOM 0 HB2 ALA A 83 -2.279 -2.395 5.219 1.00 72.32 H new ATOM 0 HB3 ALA A 83 -3.041 -3.759 6.070 1.00 72.32 H new ATOM 770 N THR A 84 -5.969 -4.506 5.177 1.00 61.54 N ATOM 771 CA THR A 84 -6.841 -5.684 5.038 1.00 50.02 C ATOM 772 C THR A 84 -8.279 -5.368 5.468 1.00 62.11 C ATOM 773 O THR A 84 -8.501 -4.835 6.556 1.00 44.43 O ATOM 774 CB THR A 84 -6.338 -6.874 5.896 1.00 12.44 C ATOM 775 OG1 THR A 84 -6.344 -6.523 7.293 1.00 24.31 O ATOM 776 CG2 THR A 84 -4.929 -7.299 5.489 1.00 5.05 C ATOM 0 H THR A 84 -6.092 -3.998 6.053 1.00 61.54 H new ATOM 0 HA THR A 84 -6.817 -5.956 3.983 1.00 50.02 H new ATOM 0 HB THR A 84 -7.016 -7.710 5.725 1.00 12.44 H new ATOM 0 HG1 THR A 84 -7.019 -5.831 7.453 1.00 24.31 H new ATOM 0 HG21 THR A 84 -4.607 -8.135 6.110 1.00 5.05 H new ATOM 0 HG22 THR A 84 -4.929 -7.604 4.442 1.00 5.05 H new ATOM 0 HG23 THR A 84 -4.243 -6.462 5.623 1.00 5.05 H new ATOM 784 N GLY A 85 -9.251 -5.706 4.623 1.00 23.02 N ATOM 785 CA GLY A 85 -10.652 -5.508 4.981 1.00 34.24 C ATOM 786 C GLY A 85 -11.618 -5.723 3.817 1.00 72.22 C ATOM 787 O GLY A 85 -11.323 -6.467 2.881 1.00 42.24 O ATOM 0 H GLY A 85 -9.098 -6.112 3.700 1.00 23.02 H new ATOM 0 HA2 GLY A 85 -10.912 -6.192 5.789 1.00 34.24 H new ATOM 0 HA3 GLY A 85 -10.780 -4.496 5.366 1.00 34.24 H new ATOM 791 N ASN A 86 -12.781 -5.082 3.888 1.00 53.44 N ATOM 792 CA ASN A 86 -13.803 -5.165 2.837 1.00 61.22 C ATOM 793 C ASN A 86 -14.105 -3.779 2.252 1.00 1.42 C ATOM 794 O ASN A 86 -14.074 -2.777 2.971 1.00 31.35 O ATOM 795 CB ASN A 86 -15.082 -5.788 3.406 1.00 35.31 C ATOM 796 CG ASN A 86 -15.617 -5.053 4.624 1.00 2.13 C ATOM 797 OD1 ASN A 86 -14.867 -4.472 5.404 1.00 23.25 O ATOM 798 ND2 ASN A 86 -16.920 -5.070 4.797 1.00 31.14 N ATOM 0 H ASN A 86 -13.046 -4.489 4.674 1.00 53.44 H new ATOM 0 HA ASN A 86 -13.421 -5.795 2.033 1.00 61.22 H new ATOM 0 HB2 ASN A 86 -15.848 -5.799 2.631 1.00 35.31 H new ATOM 0 HB3 ASN A 86 -14.884 -6.826 3.674 1.00 35.31 H new ATOM 0 HD21 ASN A 86 -17.335 -4.592 5.597 1.00 31.14 H new ATOM 0 HD22 ASN A 86 -17.516 -5.561 4.131 1.00 31.14 H new ATOM 805 N ILE A 87 -14.382 -3.712 0.948 1.00 3.10 N ATOM 806 CA ILE A 87 -14.671 -2.429 0.300 1.00 40.04 C ATOM 807 C ILE A 87 -15.979 -1.835 0.830 1.00 70.02 C ATOM 808 O ILE A 87 -17.073 -2.160 0.359 1.00 71.41 O ATOM 809 CB ILE A 87 -14.741 -2.551 -1.246 1.00 74.12 C ATOM 810 CG1 ILE A 87 -13.400 -3.053 -1.805 1.00 23.14 C ATOM 811 CG2 ILE A 87 -15.116 -1.205 -1.878 1.00 65.34 C ATOM 812 CD1 ILE A 87 -13.355 -3.136 -3.319 1.00 71.32 C ATOM 0 H ILE A 87 -14.413 -4.520 0.326 1.00 3.10 H new ATOM 0 HA ILE A 87 -13.844 -1.763 0.545 1.00 40.04 H new ATOM 0 HB ILE A 87 -15.515 -3.275 -1.499 1.00 74.12 H new ATOM 0 HG12 ILE A 87 -12.605 -2.390 -1.464 1.00 23.14 H new ATOM 0 HG13 ILE A 87 -13.192 -4.040 -1.391 1.00 23.14 H new ATOM 0 HG21 ILE A 87 -15.160 -1.312 -2.962 1.00 65.34 H new ATOM 0 HG22 ILE A 87 -16.089 -0.887 -1.505 1.00 65.34 H new ATOM 0 HG23 ILE A 87 -14.366 -0.459 -1.617 1.00 65.34 H new ATOM 0 HD11 ILE A 87 -12.377 -3.498 -3.635 1.00 71.32 H new ATOM 0 HD12 ILE A 87 -14.126 -3.822 -3.669 1.00 71.32 H new ATOM 0 HD13 ILE A 87 -13.530 -2.147 -3.743 1.00 71.32 H new ATOM 824 N THR A 88 -15.845 -0.977 1.829 1.00 22.15 N ATOM 825 CA THR A 88 -16.987 -0.310 2.453 1.00 52.23 C ATOM 826 C THR A 88 -17.140 1.120 1.925 1.00 61.21 C ATOM 827 O THR A 88 -18.252 1.633 1.792 1.00 33.42 O ATOM 828 CB THR A 88 -16.826 -0.284 3.991 1.00 65.01 C ATOM 829 OG1 THR A 88 -15.639 0.446 4.349 1.00 73.43 O ATOM 830 CG2 THR A 88 -16.738 -1.704 4.551 1.00 41.20 C ATOM 0 H THR A 88 -14.944 -0.721 2.233 1.00 22.15 H new ATOM 0 HA THR A 88 -17.884 -0.874 2.198 1.00 52.23 H new ATOM 0 HB THR A 88 -17.700 0.208 4.417 1.00 65.01 H new ATOM 0 HG1 THR A 88 -15.545 0.459 5.324 1.00 73.43 H new ATOM 0 HG21 THR A 88 -16.625 -1.662 5.634 1.00 41.20 H new ATOM 0 HG22 THR A 88 -17.648 -2.250 4.302 1.00 41.20 H new ATOM 0 HG23 THR A 88 -15.878 -2.214 4.116 1.00 41.20 H new ATOM 838 N ASP A 89 -16.013 1.750 1.605 1.00 15.33 N ATOM 839 CA ASP A 89 -16.002 3.101 1.035 1.00 73.43 C ATOM 840 C ASP A 89 -15.690 3.068 -0.474 1.00 1.22 C ATOM 841 O ASP A 89 -15.343 2.024 -1.024 1.00 44.53 O ATOM 842 CB ASP A 89 -14.974 3.970 1.770 1.00 73.25 C ATOM 843 CG ASP A 89 -15.230 4.021 3.266 1.00 71.43 C ATOM 844 OD1 ASP A 89 -16.301 4.517 3.673 1.00 55.13 O ATOM 845 OD2 ASP A 89 -14.366 3.563 4.046 1.00 51.40 O ATOM 0 H ASP A 89 -15.085 1.345 1.731 1.00 15.33 H new ATOM 0 HA ASP A 89 -16.995 3.533 1.162 1.00 73.43 H new ATOM 0 HB2 ASP A 89 -13.973 3.578 1.588 1.00 73.25 H new ATOM 0 HB3 ASP A 89 -14.999 4.981 1.364 1.00 73.25 H new ATOM 850 N THR A 90 -15.816 4.223 -1.135 1.00 1.41 N ATOM 851 CA THR A 90 -15.575 4.330 -2.584 1.00 20.43 C ATOM 852 C THR A 90 -14.079 4.291 -2.926 1.00 20.34 C ATOM 853 O THR A 90 -13.576 3.298 -3.445 1.00 53.44 O ATOM 854 CB THR A 90 -16.191 5.629 -3.163 1.00 53.44 C ATOM 855 OG1 THR A 90 -15.650 6.782 -2.491 1.00 71.34 O ATOM 856 CG2 THR A 90 -17.705 5.621 -3.014 1.00 30.32 C ATOM 0 H THR A 90 -16.084 5.101 -0.691 1.00 1.41 H new ATOM 0 HA THR A 90 -16.058 3.465 -3.037 1.00 20.43 H new ATOM 0 HB THR A 90 -15.940 5.677 -4.223 1.00 53.44 H new ATOM 0 HG1 THR A 90 -16.046 7.596 -2.867 1.00 71.34 H new ATOM 0 HG21 THR A 90 -18.116 6.542 -3.427 1.00 30.32 H new ATOM 0 HG22 THR A 90 -18.119 4.767 -3.550 1.00 30.32 H new ATOM 0 HG23 THR A 90 -17.966 5.548 -1.958 1.00 30.32 H new ATOM 864 N GLY A 91 -13.382 5.384 -2.635 1.00 41.14 N ATOM 865 CA GLY A 91 -11.952 5.476 -2.921 1.00 74.22 C ATOM 866 C GLY A 91 -11.067 5.250 -1.697 1.00 4.42 C ATOM 867 O GLY A 91 -10.640 6.205 -1.045 1.00 21.42 O ATOM 0 H GLY A 91 -13.781 6.217 -2.203 1.00 41.14 H new ATOM 0 HA2 GLY A 91 -11.695 4.742 -3.685 1.00 74.22 H new ATOM 0 HA3 GLY A 91 -11.736 6.460 -3.338 1.00 74.22 H new ATOM 871 N ILE A 92 -10.781 3.986 -1.387 1.00 5.32 N ATOM 872 CA ILE A 92 -9.905 3.642 -0.260 1.00 3.30 C ATOM 873 C ILE A 92 -8.439 3.587 -0.715 1.00 44.44 C ATOM 874 O ILE A 92 -8.129 2.992 -1.742 1.00 63.11 O ATOM 875 CB ILE A 92 -10.300 2.278 0.364 1.00 34.43 C ATOM 876 CG1 ILE A 92 -11.778 2.290 0.793 1.00 21.22 C ATOM 877 CG2 ILE A 92 -9.396 1.953 1.555 1.00 53.35 C ATOM 878 CD1 ILE A 92 -12.279 0.963 1.330 1.00 73.45 C ATOM 0 H ILE A 92 -11.142 3.181 -1.899 1.00 5.32 H new ATOM 0 HA ILE A 92 -10.023 4.419 0.495 1.00 3.30 H new ATOM 0 HB ILE A 92 -10.168 1.502 -0.389 1.00 34.43 H new ATOM 0 HG12 ILE A 92 -11.917 3.055 1.557 1.00 21.22 H new ATOM 0 HG13 ILE A 92 -12.391 2.578 -0.061 1.00 21.22 H new ATOM 0 HG21 ILE A 92 -9.687 0.993 1.981 1.00 53.35 H new ATOM 0 HG22 ILE A 92 -8.359 1.903 1.222 1.00 53.35 H new ATOM 0 HG23 ILE A 92 -9.497 2.731 2.312 1.00 53.35 H new ATOM 0 HD11 ILE A 92 -13.328 1.056 1.610 1.00 73.45 H new ATOM 0 HD12 ILE A 92 -12.175 0.197 0.562 1.00 73.45 H new ATOM 0 HD13 ILE A 92 -11.694 0.681 2.205 1.00 73.45 H new ATOM 890 N ILE A 93 -7.538 4.216 0.038 1.00 33.33 N ATOM 891 CA ILE A 93 -6.112 4.231 -0.325 1.00 62.35 C ATOM 892 C ILE A 93 -5.237 3.591 0.762 1.00 60.04 C ATOM 893 O ILE A 93 -5.080 4.134 1.857 1.00 71.34 O ATOM 894 CB ILE A 93 -5.612 5.674 -0.605 1.00 70.42 C ATOM 895 CG1 ILE A 93 -6.432 6.300 -1.749 1.00 51.51 C ATOM 896 CG2 ILE A 93 -4.114 5.675 -0.937 1.00 23.13 C ATOM 897 CD1 ILE A 93 -6.046 7.726 -2.085 1.00 34.21 C ATOM 0 H ILE A 93 -7.762 4.719 0.897 1.00 33.33 H new ATOM 0 HA ILE A 93 -6.021 3.640 -1.236 1.00 62.35 H new ATOM 0 HB ILE A 93 -5.753 6.276 0.293 1.00 70.42 H new ATOM 0 HG12 ILE A 93 -6.317 5.685 -2.642 1.00 51.51 H new ATOM 0 HG13 ILE A 93 -7.488 6.276 -1.479 1.00 51.51 H new ATOM 0 HG21 ILE A 93 -3.785 6.696 -1.130 1.00 23.13 H new ATOM 0 HG22 ILE A 93 -3.555 5.266 -0.096 1.00 23.13 H new ATOM 0 HG23 ILE A 93 -3.937 5.064 -1.822 1.00 23.13 H new ATOM 0 HD11 ILE A 93 -6.672 8.090 -2.900 1.00 34.21 H new ATOM 0 HD12 ILE A 93 -6.189 8.358 -1.208 1.00 34.21 H new ATOM 0 HD13 ILE A 93 -5.000 7.758 -2.389 1.00 34.21 H new ATOM 909 N VAL A 94 -4.676 2.431 0.447 1.00 73.24 N ATOM 910 CA VAL A 94 -3.730 1.744 1.330 1.00 51.45 C ATOM 911 C VAL A 94 -2.298 2.201 1.026 1.00 34.20 C ATOM 912 O VAL A 94 -1.792 1.985 -0.075 1.00 73.12 O ATOM 913 CB VAL A 94 -3.823 0.207 1.156 1.00 52.35 C ATOM 914 CG1 VAL A 94 -2.875 -0.514 2.111 1.00 72.42 C ATOM 915 CG2 VAL A 94 -5.260 -0.270 1.350 1.00 51.33 C ATOM 0 H VAL A 94 -4.861 1.937 -0.426 1.00 73.24 H new ATOM 0 HA VAL A 94 -3.987 1.997 2.359 1.00 51.45 H new ATOM 0 HB VAL A 94 -3.517 -0.037 0.139 1.00 52.35 H new ATOM 0 HG11 VAL A 94 -2.962 -1.591 1.966 1.00 72.42 H new ATOM 0 HG12 VAL A 94 -1.850 -0.203 1.910 1.00 72.42 H new ATOM 0 HG13 VAL A 94 -3.135 -0.264 3.140 1.00 72.42 H new ATOM 0 HG21 VAL A 94 -5.304 -1.352 1.224 1.00 51.33 H new ATOM 0 HG22 VAL A 94 -5.598 -0.007 2.352 1.00 51.33 H new ATOM 0 HG23 VAL A 94 -5.905 0.208 0.613 1.00 51.33 H new ATOM 925 N ARG A 95 -1.649 2.845 1.993 1.00 45.14 N ATOM 926 CA ARG A 95 -0.315 3.421 1.766 1.00 64.02 C ATOM 927 C ARG A 95 0.764 2.744 2.630 1.00 53.14 C ATOM 928 O ARG A 95 0.819 2.942 3.844 1.00 62.53 O ATOM 929 CB ARG A 95 -0.345 4.931 2.046 1.00 42.13 C ATOM 930 CG ARG A 95 0.818 5.701 1.430 1.00 70.34 C ATOM 931 CD ARG A 95 0.718 7.198 1.716 1.00 24.31 C ATOM 932 NE ARG A 95 -0.554 7.754 1.253 1.00 53.24 N ATOM 933 CZ ARG A 95 -0.765 8.210 0.049 1.00 61.02 C ATOM 934 NH1 ARG A 95 0.201 8.293 -0.806 1.00 62.30 N ATOM 935 NH2 ARG A 95 -1.944 8.614 -0.292 1.00 51.01 N ATOM 0 H ARG A 95 -2.016 2.983 2.935 1.00 45.14 H new ATOM 0 HA ARG A 95 -0.053 3.245 0.723 1.00 64.02 H new ATOM 0 HB2 ARG A 95 -1.281 5.342 1.666 1.00 42.13 H new ATOM 0 HB3 ARG A 95 -0.342 5.090 3.124 1.00 42.13 H new ATOM 0 HG2 ARG A 95 1.759 5.317 1.825 1.00 70.34 H new ATOM 0 HG3 ARG A 95 0.834 5.536 0.353 1.00 70.34 H new ATOM 0 HD2 ARG A 95 0.823 7.372 2.787 1.00 24.31 H new ATOM 0 HD3 ARG A 95 1.542 7.718 1.227 1.00 24.31 H new ATOM 0 HE ARG A 95 -1.328 7.787 1.916 1.00 53.24 H new ATOM 0 HH11 ARG A 95 1.142 8.000 -0.543 1.00 62.30 H new ATOM 0 HH12 ARG A 95 0.022 8.651 -1.744 1.00 62.30 H new ATOM 0 HH21 ARG A 95 -2.710 8.577 0.380 1.00 51.01 H new ATOM 0 HH22 ARG A 95 -2.108 8.970 -1.233 1.00 51.01 H new ATOM 949 N TYR A 96 1.616 1.944 1.992 1.00 21.52 N ATOM 950 CA TYR A 96 2.745 1.296 2.680 1.00 11.32 C ATOM 951 C TYR A 96 3.968 2.225 2.738 1.00 12.13 C ATOM 952 O TYR A 96 4.327 2.854 1.742 1.00 54.23 O ATOM 953 CB TYR A 96 3.117 -0.023 1.982 1.00 72.11 C ATOM 954 CG TYR A 96 2.177 -1.174 2.297 1.00 42.11 C ATOM 955 CD1 TYR A 96 0.923 -1.266 1.703 1.00 61.15 C ATOM 956 CD2 TYR A 96 2.544 -2.161 3.206 1.00 14.42 C ATOM 957 CE1 TYR A 96 0.069 -2.311 2.001 1.00 71.42 C ATOM 958 CE2 TYR A 96 1.696 -3.206 3.508 1.00 71.42 C ATOM 959 CZ TYR A 96 0.459 -3.276 2.904 1.00 3.21 C ATOM 960 OH TYR A 96 -0.394 -4.312 3.213 1.00 44.32 O ATOM 0 H TYR A 96 1.551 1.725 0.998 1.00 21.52 H new ATOM 0 HA TYR A 96 2.432 1.080 3.701 1.00 11.32 H new ATOM 0 HB2 TYR A 96 3.129 0.139 0.904 1.00 72.11 H new ATOM 0 HB3 TYR A 96 4.129 -0.304 2.273 1.00 72.11 H new ATOM 0 HD1 TYR A 96 0.612 -0.509 0.998 1.00 61.15 H new ATOM 0 HD2 TYR A 96 3.511 -2.108 3.684 1.00 14.42 H new ATOM 0 HE1 TYR A 96 -0.900 -2.371 1.528 1.00 71.42 H new ATOM 0 HE2 TYR A 96 1.999 -3.965 4.214 1.00 71.42 H new ATOM 0 HH TYR A 96 -1.207 -4.240 2.670 1.00 44.32 H new ATOM 970 N ILE A 97 4.609 2.300 3.906 1.00 52.31 N ATOM 971 CA ILE A 97 5.750 3.202 4.109 1.00 64.41 C ATOM 972 C ILE A 97 7.079 2.427 4.196 1.00 34.34 C ATOM 973 O ILE A 97 7.230 1.523 5.029 1.00 24.11 O ATOM 974 CB ILE A 97 5.581 4.034 5.405 1.00 70.20 C ATOM 975 CG1 ILE A 97 4.156 4.615 5.510 1.00 42.12 C ATOM 976 CG2 ILE A 97 6.621 5.153 5.452 1.00 10.32 C ATOM 977 CD1 ILE A 97 3.818 5.631 4.439 1.00 12.02 C ATOM 0 H ILE A 97 4.359 1.748 4.727 1.00 52.31 H new ATOM 0 HA ILE A 97 5.777 3.866 3.245 1.00 64.41 H new ATOM 0 HB ILE A 97 5.736 3.373 6.258 1.00 70.20 H new ATOM 0 HG12 ILE A 97 3.438 3.797 5.458 1.00 42.12 H new ATOM 0 HG13 ILE A 97 4.037 5.082 6.488 1.00 42.12 H new ATOM 0 HG21 ILE A 97 6.492 5.731 6.367 1.00 10.32 H new ATOM 0 HG22 ILE A 97 7.622 4.721 5.433 1.00 10.32 H new ATOM 0 HG23 ILE A 97 6.492 5.806 4.589 1.00 10.32 H new ATOM 0 HD11 ILE A 97 2.799 5.989 4.586 1.00 12.02 H new ATOM 0 HD12 ILE A 97 4.510 6.471 4.502 1.00 12.02 H new ATOM 0 HD13 ILE A 97 3.901 5.166 3.457 1.00 12.02 H new ATOM 989 N TYR A 98 8.044 2.787 3.351 1.00 2.03 N ATOM 990 CA TYR A 98 9.357 2.130 3.340 1.00 61.13 C ATOM 991 C TYR A 98 10.487 3.121 3.633 1.00 14.33 C ATOM 992 O TYR A 98 10.458 4.269 3.193 1.00 13.50 O ATOM 993 CB TYR A 98 9.628 1.471 1.980 1.00 51.23 C ATOM 994 CG TYR A 98 8.603 0.436 1.560 1.00 24.54 C ATOM 995 CD1 TYR A 98 7.401 0.814 0.968 1.00 33.04 C ATOM 996 CD2 TYR A 98 8.840 -0.921 1.752 1.00 63.21 C ATOM 997 CE1 TYR A 98 6.472 -0.129 0.577 1.00 30.34 C ATOM 998 CE2 TYR A 98 7.915 -1.868 1.361 1.00 62.23 C ATOM 999 CZ TYR A 98 6.734 -1.468 0.779 1.00 63.01 C ATOM 1000 OH TYR A 98 5.815 -2.408 0.381 1.00 33.22 O ATOM 0 H TYR A 98 7.944 3.532 2.662 1.00 2.03 H new ATOM 0 HA TYR A 98 9.334 1.372 4.123 1.00 61.13 H new ATOM 0 HB2 TYR A 98 9.672 2.249 1.217 1.00 51.23 H new ATOM 0 HB3 TYR A 98 10.610 0.998 2.010 1.00 51.23 H new ATOM 0 HD1 TYR A 98 7.192 1.862 0.812 1.00 33.04 H new ATOM 0 HD2 TYR A 98 9.763 -1.239 2.215 1.00 63.21 H new ATOM 0 HE1 TYR A 98 5.546 0.180 0.116 1.00 30.34 H new ATOM 0 HE2 TYR A 98 8.117 -2.918 1.511 1.00 62.23 H new ATOM 0 HH TYR A 98 6.236 -3.293 0.368 1.00 33.22 H new ATOM 1010 N ASP A 99 11.475 2.660 4.385 1.00 35.12 N ATOM 1011 CA ASP A 99 12.719 3.398 4.572 1.00 5.50 C ATOM 1012 C ASP A 99 13.765 2.946 3.543 1.00 14.24 C ATOM 1013 O ASP A 99 14.072 1.755 3.441 1.00 70.52 O ATOM 1014 CB ASP A 99 13.260 3.175 5.984 1.00 63.31 C ATOM 1015 CG ASP A 99 12.401 3.820 7.052 1.00 43.11 C ATOM 1016 OD1 ASP A 99 12.464 5.055 7.205 1.00 63.34 O ATOM 1017 OD2 ASP A 99 11.676 3.096 7.759 1.00 21.11 O ATOM 0 H ASP A 99 11.440 1.769 4.881 1.00 35.12 H new ATOM 0 HA ASP A 99 12.515 4.459 4.431 1.00 5.50 H new ATOM 0 HB2 ASP A 99 13.328 2.104 6.177 1.00 63.31 H new ATOM 0 HB3 ASP A 99 14.272 3.575 6.048 1.00 63.31 H new ATOM 1022 N LYS A 100 14.303 3.889 2.778 1.00 1.10 N ATOM 1023 CA LYS A 100 15.306 3.572 1.764 1.00 61.42 C ATOM 1024 C LYS A 100 16.585 3.003 2.392 1.00 0.31 C ATOM 1025 O LYS A 100 17.286 3.683 3.143 1.00 60.10 O ATOM 1026 CB LYS A 100 15.623 4.822 0.943 1.00 35.22 C ATOM 1027 CG LYS A 100 16.506 4.552 -0.267 1.00 41.20 C ATOM 1028 CD LYS A 100 16.594 5.770 -1.177 1.00 74.34 C ATOM 1029 CE LYS A 100 17.045 7.013 -0.424 1.00 44.11 C ATOM 1030 NZ LYS A 100 16.991 8.232 -1.275 1.00 24.14 N ATOM 0 H LYS A 100 14.063 4.878 2.839 1.00 1.10 H new ATOM 0 HA LYS A 100 14.896 2.804 1.109 1.00 61.42 H new ATOM 0 HB2 LYS A 100 14.689 5.272 0.607 1.00 35.22 H new ATOM 0 HB3 LYS A 100 16.115 5.552 1.585 1.00 35.22 H new ATOM 0 HG2 LYS A 100 17.506 4.272 0.066 1.00 41.20 H new ATOM 0 HG3 LYS A 100 16.108 3.706 -0.827 1.00 41.20 H new ATOM 0 HD2 LYS A 100 17.291 5.566 -1.990 1.00 74.34 H new ATOM 0 HD3 LYS A 100 15.620 5.954 -1.631 1.00 74.34 H new ATOM 0 HE2 LYS A 100 16.413 7.155 0.453 1.00 44.11 H new ATOM 0 HE3 LYS A 100 18.063 6.868 -0.063 1.00 44.11 H new ATOM 0 HZ1 LYS A 100 17.306 9.055 -0.723 1.00 24.14 H new ATOM 0 HZ2 LYS A 100 17.614 8.108 -2.099 1.00 24.14 H new ATOM 0 HZ3 LYS A 100 16.015 8.386 -1.599 1.00 24.14 H new ATOM 1044 N ILE A 101 16.873 1.745 2.080 1.00 42.51 N ATOM 1045 CA ILE A 101 18.060 1.068 2.598 1.00 54.23 C ATOM 1046 C ILE A 101 19.337 1.602 1.929 1.00 54.24 C ATOM 1047 O ILE A 101 19.471 1.572 0.704 1.00 73.02 O ATOM 1048 CB ILE A 101 17.964 -0.465 2.373 1.00 23.34 C ATOM 1049 CG1 ILE A 101 16.681 -1.027 3.005 1.00 63.34 C ATOM 1050 CG2 ILE A 101 19.186 -1.174 2.944 1.00 33.33 C ATOM 1051 CD1 ILE A 101 16.504 -2.520 2.800 1.00 73.31 C ATOM 0 H ILE A 101 16.297 1.168 1.467 1.00 42.51 H new ATOM 0 HA ILE A 101 18.110 1.271 3.668 1.00 54.23 H new ATOM 0 HB ILE A 101 17.931 -0.646 1.299 1.00 23.34 H new ATOM 0 HG12 ILE A 101 16.690 -0.814 4.074 1.00 63.34 H new ATOM 0 HG13 ILE A 101 15.821 -0.507 2.584 1.00 63.34 H new ATOM 0 HG21 ILE A 101 19.096 -2.247 2.775 1.00 33.33 H new ATOM 0 HG22 ILE A 101 20.085 -0.803 2.452 1.00 33.33 H new ATOM 0 HG23 ILE A 101 19.252 -0.980 4.015 1.00 33.33 H new ATOM 0 HD11 ILE A 101 15.577 -2.845 3.273 1.00 73.31 H new ATOM 0 HD12 ILE A 101 16.462 -2.738 1.733 1.00 73.31 H new ATOM 0 HD13 ILE A 101 17.345 -3.051 3.246 1.00 73.31 H new