USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 447 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 95 ASN : amide:sc= 0.00579 K(o=0.01,f=-0.72) USER MOD Set 1.2: A 98 GLN : amide:sc= 0.00429 X(o=0.01,f=-0.27) USER MOD Set 2.1: A 83 TYR OH : rot 30:sc= 0.46 USER MOD Set 2.2: A 118 THR OG1 : rot -138:sc= 0.497 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ -161:sc= -0.0459 (180deg=-0.363) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 LYS NZ :NH3+ -154:sc= -0.393 (180deg=-1.23!) USER MOD Single : A 84 ASN : amide:sc= -2.97! X(o=-3!,f=-2.5) USER MOD Single : A 85 THR OG1 : rot -76:sc= 0.774 USER MOD Single : A 86 SER OG : rot 180:sc= 0 USER MOD Single : A 92 THR OG1 : rot 8:sc= 0.37 USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 99 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0072) USER MOD Single : A 100 ASN : amide:sc= -0.166 X(o=-0.17,f=0) USER MOD Single : A 103 ASN : amide:sc= -0.29 K(o=-0.29,f=-5.8!) USER MOD Single : A 105 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 109 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 112 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 117 ASN :FLIP amide:sc= 0.0766 F(o=-1.1,f=0.077) USER MOD Single : A 119 LYS NZ :NH3+ -113:sc=-0.00157 (180deg=-0.0421) USER MOD ----------------------------------------------------------------- ATOM 115 N VAL A 57 -5.150 -9.109 -2.608 1.00 0.65 N ATOM 116 CA VAL A 57 -3.995 -8.975 -3.482 1.00 0.65 C ATOM 117 C VAL A 57 -2.860 -9.843 -2.969 1.00 0.69 C ATOM 118 O VAL A 57 -2.443 -9.706 -1.818 1.00 0.68 O ATOM 119 CB VAL A 57 -3.493 -7.516 -3.526 1.00 0.57 C ATOM 120 CG1 VAL A 57 -2.482 -7.312 -4.644 1.00 0.61 C ATOM 121 CG2 VAL A 57 -4.648 -6.540 -3.656 1.00 0.56 C ATOM 0 HA VAL A 57 -4.301 -9.284 -4.481 1.00 0.65 H new ATOM 0 HB VAL A 57 -2.990 -7.315 -2.580 1.00 0.57 H new ATOM 0 HG11 VAL A 57 -2.148 -6.274 -4.648 1.00 0.61 H new ATOM 0 HG12 VAL A 57 -1.626 -7.968 -4.485 1.00 0.61 H new ATOM 0 HG13 VAL A 57 -2.946 -7.547 -5.602 1.00 0.61 H new ATOM 0 HG21 VAL A 57 -4.262 -5.521 -3.684 1.00 0.56 H new ATOM 0 HG22 VAL A 57 -5.197 -6.746 -4.575 1.00 0.56 H new ATOM 0 HG23 VAL A 57 -5.316 -6.651 -2.802 1.00 0.56 H new ATOM 131 N LEU A 58 -2.364 -10.724 -3.816 1.00 0.80 N ATOM 132 CA LEU A 58 -1.295 -11.619 -3.427 1.00 0.86 C ATOM 133 C LEU A 58 0.058 -11.021 -3.787 1.00 0.85 C ATOM 134 O LEU A 58 0.401 -10.889 -4.963 1.00 0.93 O ATOM 135 CB LEU A 58 -1.463 -12.985 -4.100 1.00 1.02 C ATOM 136 CG LEU A 58 -0.503 -14.065 -3.612 1.00 1.10 C ATOM 137 CD1 LEU A 58 -0.956 -14.582 -2.257 1.00 1.08 C ATOM 138 CD2 LEU A 58 -0.417 -15.203 -4.615 1.00 1.27 C ATOM 0 H LEU A 58 -2.685 -10.838 -4.777 1.00 0.80 H new ATOM 0 HA LEU A 58 -1.341 -11.756 -2.347 1.00 0.86 H new ATOM 0 HB2 LEU A 58 -2.485 -13.329 -3.940 1.00 1.02 H new ATOM 0 HB3 LEU A 58 -1.332 -12.862 -5.175 1.00 1.02 H new ATOM 0 HG LEU A 58 0.491 -13.630 -3.511 1.00 1.10 H new ATOM 0 HD11 LEU A 58 -0.267 -15.353 -1.913 1.00 1.08 H new ATOM 0 HD12 LEU A 58 -0.969 -13.761 -1.540 1.00 1.08 H new ATOM 0 HD13 LEU A 58 -1.958 -15.003 -2.345 1.00 1.08 H new ATOM 0 HD21 LEU A 58 0.273 -15.962 -4.246 1.00 1.27 H new ATOM 0 HD22 LEU A 58 -1.404 -15.645 -4.749 1.00 1.27 H new ATOM 0 HD23 LEU A 58 -0.058 -14.820 -5.570 1.00 1.27 H new ATOM 150 N TYR A 59 0.815 -10.646 -2.769 1.00 0.81 N ATOM 151 CA TYR A 59 2.154 -10.123 -2.964 1.00 0.83 C ATOM 152 C TYR A 59 3.158 -11.058 -2.279 1.00 0.90 C ATOM 153 O TYR A 59 3.074 -11.305 -1.074 1.00 0.87 O ATOM 154 CB TYR A 59 2.263 -8.675 -2.426 1.00 0.73 C ATOM 155 CG TYR A 59 2.687 -8.572 -0.976 1.00 0.67 C ATOM 156 CD1 TYR A 59 1.818 -8.907 0.052 1.00 0.63 C ATOM 157 CD2 TYR A 59 3.979 -8.182 -0.646 1.00 0.72 C ATOM 158 CE1 TYR A 59 2.226 -8.858 1.373 1.00 0.66 C ATOM 159 CE2 TYR A 59 4.392 -8.120 0.670 1.00 0.73 C ATOM 160 CZ TYR A 59 3.515 -8.466 1.675 1.00 0.71 C ATOM 161 OH TYR A 59 3.931 -8.420 2.988 1.00 0.79 O ATOM 0 H TYR A 59 0.521 -10.695 -1.794 1.00 0.81 H new ATOM 0 HA TYR A 59 2.381 -10.083 -4.029 1.00 0.83 H new ATOM 0 HB2 TYR A 59 2.977 -8.126 -3.040 1.00 0.73 H new ATOM 0 HB3 TYR A 59 1.297 -8.184 -2.544 1.00 0.73 H new ATOM 0 HD1 TYR A 59 0.808 -9.210 -0.182 1.00 0.63 H new ATOM 0 HD2 TYR A 59 4.672 -7.923 -1.433 1.00 0.72 H new ATOM 0 HE1 TYR A 59 1.540 -9.125 2.163 1.00 0.66 H new ATOM 0 HE2 TYR A 59 5.396 -7.802 0.910 1.00 0.73 H new ATOM 0 HH TYR A 59 4.865 -8.125 3.025 1.00 0.79 H new ATOM 171 N GLU A 60 4.051 -11.641 -3.072 1.00 1.03 N ATOM 172 CA GLU A 60 5.128 -12.501 -2.561 1.00 1.14 C ATOM 173 C GLU A 60 4.598 -13.644 -1.694 1.00 1.16 C ATOM 174 O GLU A 60 5.312 -14.196 -0.851 1.00 1.25 O ATOM 175 CB GLU A 60 6.127 -11.668 -1.775 1.00 1.15 C ATOM 176 CG GLU A 60 6.703 -10.529 -2.586 1.00 1.21 C ATOM 177 CD GLU A 60 7.578 -11.003 -3.727 1.00 2.02 C ATOM 178 OE1 GLU A 60 8.774 -11.271 -3.494 1.00 1.94 O ATOM 179 OE2 GLU A 60 7.072 -11.118 -4.865 1.00 3.04 O ATOM 0 H GLU A 60 4.054 -11.535 -4.086 1.00 1.03 H new ATOM 0 HA GLU A 60 5.621 -12.952 -3.422 1.00 1.14 H new ATOM 0 HB2 GLU A 60 5.640 -11.266 -0.887 1.00 1.15 H new ATOM 0 HB3 GLU A 60 6.938 -12.310 -1.431 1.00 1.15 H new ATOM 0 HG2 GLU A 60 5.888 -9.926 -2.986 1.00 1.21 H new ATOM 0 HG3 GLU A 60 7.287 -9.882 -1.931 1.00 1.21 H new ATOM 186 N GLY A 61 3.336 -13.975 -1.898 1.00 1.11 N ATOM 187 CA GLY A 61 2.729 -15.098 -1.207 1.00 1.17 C ATOM 188 C GLY A 61 1.737 -14.689 -0.127 1.00 1.11 C ATOM 189 O GLY A 61 1.031 -15.536 0.418 1.00 1.23 O ATOM 0 H GLY A 61 2.711 -13.482 -2.536 1.00 1.11 H new ATOM 0 HA2 GLY A 61 2.220 -15.729 -1.935 1.00 1.17 H new ATOM 0 HA3 GLY A 61 3.515 -15.703 -0.755 1.00 1.17 H new ATOM 193 N LYS A 62 1.671 -13.401 0.192 1.00 0.99 N ATOM 194 CA LYS A 62 0.731 -12.923 1.205 1.00 0.94 C ATOM 195 C LYS A 62 -0.413 -12.157 0.554 1.00 0.86 C ATOM 196 O LYS A 62 -0.258 -11.578 -0.515 1.00 0.80 O ATOM 197 CB LYS A 62 1.432 -12.031 2.229 1.00 0.87 C ATOM 198 CG LYS A 62 0.565 -11.672 3.428 1.00 0.89 C ATOM 199 CD LYS A 62 1.322 -10.822 4.437 1.00 0.91 C ATOM 200 CE LYS A 62 2.347 -11.640 5.210 1.00 1.15 C ATOM 201 NZ LYS A 62 1.702 -12.683 6.051 1.00 1.52 N ATOM 0 H LYS A 62 2.249 -12.674 -0.230 1.00 0.99 H new ATOM 0 HA LYS A 62 0.329 -13.795 1.721 1.00 0.94 H new ATOM 0 HB2 LYS A 62 2.331 -12.536 2.581 1.00 0.87 H new ATOM 0 HB3 LYS A 62 1.754 -11.113 1.737 1.00 0.87 H new ATOM 0 HG2 LYS A 62 -0.319 -11.133 3.089 1.00 0.89 H new ATOM 0 HG3 LYS A 62 0.216 -12.585 3.911 1.00 0.89 H new ATOM 0 HD2 LYS A 62 1.825 -10.005 3.919 1.00 0.91 H new ATOM 0 HD3 LYS A 62 0.616 -10.371 5.135 1.00 0.91 H new ATOM 0 HE2 LYS A 62 3.037 -12.113 4.511 1.00 1.15 H new ATOM 0 HE3 LYS A 62 2.938 -10.978 5.842 1.00 1.15 H new ATOM 0 HZ1 LYS A 62 2.367 -12.996 6.787 1.00 1.52 H new ATOM 0 HZ2 LYS A 62 0.850 -12.290 6.499 1.00 1.52 H new ATOM 0 HZ3 LYS A 62 1.438 -13.494 5.456 1.00 1.52 H new ATOM 215 N GLU A 63 -1.555 -12.157 1.216 1.00 0.88 N ATOM 216 CA GLU A 63 -2.751 -11.505 0.697 1.00 0.82 C ATOM 217 C GLU A 63 -3.107 -10.269 1.516 1.00 0.70 C ATOM 218 O GLU A 63 -3.114 -10.308 2.751 1.00 0.74 O ATOM 219 CB GLU A 63 -3.930 -12.474 0.703 1.00 0.98 C ATOM 220 CG GLU A 63 -3.911 -13.487 -0.429 1.00 1.11 C ATOM 221 CD GLU A 63 -5.061 -14.466 -0.331 1.00 1.37 C ATOM 222 OE1 GLU A 63 -6.228 -14.043 -0.499 1.00 1.59 O ATOM 223 OE2 GLU A 63 -4.809 -15.658 -0.067 1.00 1.49 O ATOM 0 H GLU A 63 -1.683 -12.605 2.123 1.00 0.88 H new ATOM 0 HA GLU A 63 -2.539 -11.195 -0.326 1.00 0.82 H new ATOM 0 HB2 GLU A 63 -3.942 -13.008 1.653 1.00 0.98 H new ATOM 0 HB3 GLU A 63 -4.856 -11.902 0.648 1.00 0.98 H new ATOM 0 HG2 GLU A 63 -3.960 -12.964 -1.384 1.00 1.11 H new ATOM 0 HG3 GLU A 63 -2.968 -14.033 -0.412 1.00 1.11 H new ATOM 230 N PHE A 64 -3.403 -9.180 0.822 1.00 0.59 N ATOM 231 CA PHE A 64 -3.808 -7.937 1.467 1.00 0.49 C ATOM 232 C PHE A 64 -4.966 -7.286 0.730 1.00 0.47 C ATOM 233 O PHE A 64 -5.304 -7.701 -0.373 1.00 0.54 O ATOM 234 CB PHE A 64 -2.636 -6.966 1.536 1.00 0.39 C ATOM 235 CG PHE A 64 -1.977 -6.931 2.884 1.00 0.43 C ATOM 236 CD1 PHE A 64 -2.479 -6.128 3.893 1.00 0.53 C ATOM 237 CD2 PHE A 64 -0.854 -7.700 3.139 1.00 0.46 C ATOM 238 CE1 PHE A 64 -1.875 -6.095 5.134 1.00 0.63 C ATOM 239 CE2 PHE A 64 -0.246 -7.672 4.376 1.00 0.56 C ATOM 240 CZ PHE A 64 -0.755 -6.867 5.376 1.00 0.64 C ATOM 0 H PHE A 64 -3.370 -9.131 -0.196 1.00 0.59 H new ATOM 0 HA PHE A 64 -4.134 -8.181 2.478 1.00 0.49 H new ATOM 0 HB2 PHE A 64 -1.897 -7.244 0.784 1.00 0.39 H new ATOM 0 HB3 PHE A 64 -2.986 -5.965 1.284 1.00 0.39 H new ATOM 0 HD1 PHE A 64 -3.353 -5.521 3.708 1.00 0.53 H new ATOM 0 HD2 PHE A 64 -0.450 -8.329 2.360 1.00 0.46 H new ATOM 0 HE1 PHE A 64 -2.277 -5.467 5.915 1.00 0.63 H new ATOM 0 HE2 PHE A 64 0.628 -8.279 4.563 1.00 0.56 H new ATOM 0 HZ PHE A 64 -0.279 -6.841 6.345 1.00 0.64 H new ATOM 250 N ASP A 65 -5.557 -6.265 1.335 1.00 0.42 N ATOM 251 CA ASP A 65 -6.708 -5.580 0.737 1.00 0.42 C ATOM 252 C ASP A 65 -6.325 -4.959 -0.593 1.00 0.39 C ATOM 253 O ASP A 65 -6.793 -5.378 -1.651 1.00 0.45 O ATOM 254 CB ASP A 65 -7.249 -4.479 1.658 1.00 0.43 C ATOM 255 CG ASP A 65 -8.423 -4.922 2.504 1.00 0.66 C ATOM 256 OD1 ASP A 65 -9.281 -5.673 1.981 1.00 1.23 O ATOM 257 OD2 ASP A 65 -8.484 -4.539 3.691 1.00 1.04 O ATOM 0 H ASP A 65 -5.264 -5.889 2.237 1.00 0.42 H new ATOM 0 HA ASP A 65 -7.485 -6.330 0.588 1.00 0.42 H new ATOM 0 HB2 ASP A 65 -6.447 -4.138 2.313 1.00 0.43 H new ATOM 0 HB3 ASP A 65 -7.550 -3.625 1.052 1.00 0.43 H new ATOM 262 N TYR A 66 -5.460 -3.958 -0.523 1.00 0.33 N ATOM 263 CA TYR A 66 -4.998 -3.255 -1.709 1.00 0.33 C ATOM 264 C TYR A 66 -3.504 -3.001 -1.613 1.00 0.30 C ATOM 265 O TYR A 66 -3.073 -2.141 -0.851 1.00 0.28 O ATOM 266 CB TYR A 66 -5.725 -1.913 -1.847 1.00 0.36 C ATOM 267 CG TYR A 66 -7.229 -2.027 -1.943 1.00 0.44 C ATOM 268 CD1 TYR A 66 -7.852 -2.338 -3.144 1.00 0.61 C ATOM 269 CD2 TYR A 66 -8.025 -1.816 -0.825 1.00 0.49 C ATOM 270 CE1 TYR A 66 -9.230 -2.436 -3.226 1.00 0.75 C ATOM 271 CE2 TYR A 66 -9.400 -1.915 -0.899 1.00 0.64 C ATOM 272 CZ TYR A 66 -9.997 -2.224 -2.099 1.00 0.74 C ATOM 273 OH TYR A 66 -11.367 -2.309 -2.175 1.00 0.92 O ATOM 0 H TYR A 66 -5.062 -3.613 0.350 1.00 0.33 H new ATOM 0 HA TYR A 66 -5.210 -3.874 -2.581 1.00 0.33 H new ATOM 0 HB2 TYR A 66 -5.474 -1.287 -0.991 1.00 0.36 H new ATOM 0 HB3 TYR A 66 -5.354 -1.402 -2.735 1.00 0.36 H new ATOM 0 HD1 TYR A 66 -7.253 -2.506 -4.027 1.00 0.61 H new ATOM 0 HD2 TYR A 66 -7.561 -1.570 0.119 1.00 0.49 H new ATOM 0 HE1 TYR A 66 -9.702 -2.677 -4.167 1.00 0.75 H new ATOM 0 HE2 TYR A 66 -10.004 -1.751 -0.019 1.00 0.64 H new ATOM 0 HH TYR A 66 -11.755 -2.134 -1.292 1.00 0.92 H new ATOM 283 N VAL A 67 -2.704 -3.754 -2.347 1.00 0.33 N ATOM 284 CA VAL A 67 -1.281 -3.486 -2.371 1.00 0.31 C ATOM 285 C VAL A 67 -0.954 -2.602 -3.575 1.00 0.33 C ATOM 286 O VAL A 67 -1.413 -2.846 -4.695 1.00 0.41 O ATOM 287 CB VAL A 67 -0.410 -4.774 -2.352 1.00 0.33 C ATOM 288 CG1 VAL A 67 -1.137 -5.902 -1.635 1.00 0.36 C ATOM 289 CG2 VAL A 67 0.042 -5.202 -3.738 1.00 0.41 C ATOM 0 H VAL A 67 -3.008 -4.539 -2.922 1.00 0.33 H new ATOM 0 HA VAL A 67 -1.028 -2.958 -1.451 1.00 0.31 H new ATOM 0 HB VAL A 67 0.497 -4.535 -1.797 1.00 0.33 H new ATOM 0 HG11 VAL A 67 -0.511 -6.794 -1.632 1.00 0.36 H new ATOM 0 HG12 VAL A 67 -1.348 -5.604 -0.608 1.00 0.36 H new ATOM 0 HG13 VAL A 67 -2.073 -6.117 -2.150 1.00 0.36 H new ATOM 0 HG21 VAL A 67 0.646 -6.106 -3.661 1.00 0.41 H new ATOM 0 HG22 VAL A 67 -0.831 -5.401 -4.360 1.00 0.41 H new ATOM 0 HG23 VAL A 67 0.636 -4.407 -4.189 1.00 0.41 H new ATOM 299 N PHE A 68 -0.199 -1.551 -3.324 1.00 0.28 N ATOM 300 CA PHE A 68 0.162 -0.587 -4.351 1.00 0.30 C ATOM 301 C PHE A 68 1.467 -1.003 -5.013 1.00 0.27 C ATOM 302 O PHE A 68 2.275 -1.683 -4.403 1.00 0.24 O ATOM 303 CB PHE A 68 0.304 0.799 -3.711 1.00 0.30 C ATOM 304 CG PHE A 68 0.587 1.908 -4.682 1.00 0.35 C ATOM 305 CD1 PHE A 68 -0.160 2.047 -5.841 1.00 0.41 C ATOM 306 CD2 PHE A 68 1.604 2.809 -4.435 1.00 0.37 C ATOM 307 CE1 PHE A 68 0.107 3.066 -6.736 1.00 0.46 C ATOM 308 CE2 PHE A 68 1.878 3.830 -5.326 1.00 0.44 C ATOM 309 CZ PHE A 68 1.127 3.958 -6.477 1.00 0.48 C ATOM 0 H PHE A 68 0.183 -1.339 -2.402 1.00 0.28 H new ATOM 0 HA PHE A 68 -0.616 -0.551 -5.114 1.00 0.30 H new ATOM 0 HB2 PHE A 68 -0.614 1.032 -3.171 1.00 0.30 H new ATOM 0 HB3 PHE A 68 1.107 0.764 -2.975 1.00 0.30 H new ATOM 0 HD1 PHE A 68 -0.960 1.351 -6.047 1.00 0.41 H new ATOM 0 HD2 PHE A 68 2.193 2.715 -3.534 1.00 0.37 H new ATOM 0 HE1 PHE A 68 -0.482 3.164 -7.636 1.00 0.46 H new ATOM 0 HE2 PHE A 68 2.678 4.526 -5.122 1.00 0.44 H new ATOM 0 HZ PHE A 68 1.338 4.756 -7.174 1.00 0.48 H new ATOM 319 N SER A 69 1.662 -0.636 -6.260 1.00 0.32 N ATOM 320 CA SER A 69 2.895 -0.972 -6.944 1.00 0.32 C ATOM 321 C SER A 69 3.839 0.223 -6.937 1.00 0.36 C ATOM 322 O SER A 69 3.513 1.296 -7.446 1.00 0.44 O ATOM 323 CB SER A 69 2.590 -1.444 -8.366 1.00 0.42 C ATOM 324 OG SER A 69 3.771 -1.695 -9.109 1.00 1.38 O ATOM 0 H SER A 69 0.991 -0.109 -6.819 1.00 0.32 H new ATOM 0 HA SER A 69 3.392 -1.789 -6.421 1.00 0.32 H new ATOM 0 HB2 SER A 69 1.988 -2.352 -8.325 1.00 0.42 H new ATOM 0 HB3 SER A 69 1.994 -0.689 -8.878 1.00 0.42 H new ATOM 0 HG SER A 69 3.532 -1.996 -10.011 1.00 1.38 H new ATOM 330 N ILE A 70 5.000 0.029 -6.326 1.00 0.34 N ATOM 331 CA ILE A 70 5.986 1.084 -6.180 1.00 0.43 C ATOM 332 C ILE A 70 7.084 0.943 -7.223 1.00 0.45 C ATOM 333 O ILE A 70 7.800 -0.064 -7.249 1.00 0.43 O ATOM 334 CB ILE A 70 6.634 1.042 -4.793 1.00 0.48 C ATOM 335 CG1 ILE A 70 5.572 1.177 -3.715 1.00 0.52 C ATOM 336 CG2 ILE A 70 7.685 2.137 -4.649 1.00 0.64 C ATOM 337 CD1 ILE A 70 4.807 2.481 -3.768 1.00 0.51 C ATOM 0 H ILE A 70 5.282 -0.863 -5.919 1.00 0.34 H new ATOM 0 HA ILE A 70 5.465 2.032 -6.314 1.00 0.43 H new ATOM 0 HB ILE A 70 7.133 0.080 -4.676 1.00 0.48 H new ATOM 0 HG12 ILE A 70 4.868 0.350 -3.807 1.00 0.52 H new ATOM 0 HG13 ILE A 70 6.046 1.085 -2.738 1.00 0.52 H new ATOM 0 HG21 ILE A 70 8.130 2.086 -3.655 1.00 0.64 H new ATOM 0 HG22 ILE A 70 8.461 1.998 -5.402 1.00 0.64 H new ATOM 0 HG23 ILE A 70 7.216 3.111 -4.787 1.00 0.64 H new ATOM 0 HD11 ILE A 70 4.068 2.502 -2.967 1.00 0.51 H new ATOM 0 HD12 ILE A 70 5.499 3.314 -3.645 1.00 0.51 H new ATOM 0 HD13 ILE A 70 4.302 2.568 -4.730 1.00 0.51 H new ATOM 445 N TYR A 79 8.429 -2.843 -6.059 1.00 0.36 N ATOM 446 CA TYR A 79 7.930 -2.827 -4.700 1.00 0.35 C ATOM 447 C TYR A 79 6.415 -2.881 -4.701 1.00 0.32 C ATOM 448 O TYR A 79 5.780 -2.346 -5.601 1.00 0.43 O ATOM 449 CB TYR A 79 8.398 -1.561 -3.972 1.00 0.43 C ATOM 450 CG TYR A 79 9.901 -1.444 -3.809 1.00 0.54 C ATOM 451 CD1 TYR A 79 10.713 -2.570 -3.766 1.00 0.69 C ATOM 452 CD2 TYR A 79 10.504 -0.198 -3.692 1.00 0.75 C ATOM 453 CE1 TYR A 79 12.081 -2.457 -3.613 1.00 0.80 C ATOM 454 CE2 TYR A 79 11.871 -0.078 -3.537 1.00 0.89 C ATOM 455 CZ TYR A 79 12.654 -1.209 -3.497 1.00 0.83 C ATOM 456 OH TYR A 79 14.014 -1.091 -3.339 1.00 1.00 O ATOM 0 HA TYR A 79 8.322 -3.700 -4.179 1.00 0.35 H new ATOM 0 HB2 TYR A 79 8.036 -0.690 -4.518 1.00 0.43 H new ATOM 0 HB3 TYR A 79 7.936 -1.534 -2.985 1.00 0.43 H new ATOM 0 HD1 TYR A 79 10.267 -3.550 -3.854 1.00 0.69 H new ATOM 0 HD2 TYR A 79 9.893 0.692 -3.723 1.00 0.75 H new ATOM 0 HE1 TYR A 79 12.699 -3.342 -3.584 1.00 0.80 H new ATOM 0 HE2 TYR A 79 12.323 0.899 -3.448 1.00 0.89 H new ATOM 0 HH TYR A 79 14.255 -0.143 -3.274 1.00 1.00 H new ATOM 466 N LYS A 80 5.833 -3.545 -3.717 1.00 0.23 N ATOM 467 CA LYS A 80 4.392 -3.515 -3.552 1.00 0.21 C ATOM 468 C LYS A 80 4.059 -3.047 -2.144 1.00 0.19 C ATOM 469 O LYS A 80 4.745 -3.406 -1.194 1.00 0.20 O ATOM 470 CB LYS A 80 3.748 -4.888 -3.815 1.00 0.25 C ATOM 471 CG LYS A 80 4.076 -5.487 -5.177 1.00 0.29 C ATOM 472 CD LYS A 80 3.716 -4.550 -6.326 1.00 0.30 C ATOM 473 CE LYS A 80 2.325 -4.809 -6.883 1.00 0.48 C ATOM 474 NZ LYS A 80 2.111 -6.243 -7.229 1.00 0.80 N ATOM 0 H LYS A 80 6.332 -4.106 -3.027 1.00 0.23 H new ATOM 0 HA LYS A 80 3.984 -2.821 -4.287 1.00 0.21 H new ATOM 0 HB2 LYS A 80 4.071 -5.582 -3.039 1.00 0.25 H new ATOM 0 HB3 LYS A 80 2.666 -4.791 -3.725 1.00 0.25 H new ATOM 0 HG2 LYS A 80 5.140 -5.720 -5.222 1.00 0.29 H new ATOM 0 HG3 LYS A 80 3.538 -6.427 -5.296 1.00 0.29 H new ATOM 0 HD2 LYS A 80 3.778 -3.518 -5.980 1.00 0.30 H new ATOM 0 HD3 LYS A 80 4.449 -4.663 -7.125 1.00 0.30 H new ATOM 0 HE2 LYS A 80 1.580 -4.499 -6.151 1.00 0.48 H new ATOM 0 HE3 LYS A 80 2.172 -4.197 -7.772 1.00 0.48 H new ATOM 0 HZ1 LYS A 80 1.387 -6.317 -7.972 1.00 0.80 H new ATOM 0 HZ2 LYS A 80 3.003 -6.654 -7.572 1.00 0.80 H new ATOM 0 HZ3 LYS A 80 1.794 -6.760 -6.384 1.00 0.80 H new ATOM 488 N LEU A 81 3.009 -2.251 -2.021 1.00 0.20 N ATOM 489 CA LEU A 81 2.618 -1.685 -0.738 1.00 0.18 C ATOM 490 C LEU A 81 1.278 -2.262 -0.307 1.00 0.19 C ATOM 491 O LEU A 81 0.229 -1.700 -0.610 1.00 0.20 O ATOM 492 CB LEU A 81 2.478 -0.171 -0.857 1.00 0.19 C ATOM 493 CG LEU A 81 2.873 0.644 0.376 1.00 0.19 C ATOM 494 CD1 LEU A 81 1.988 1.859 0.487 1.00 0.23 C ATOM 495 CD2 LEU A 81 2.790 -0.179 1.650 1.00 0.20 C ATOM 0 H LEU A 81 2.408 -1.980 -2.799 1.00 0.20 H new ATOM 0 HA LEU A 81 3.384 -1.929 -0.002 1.00 0.18 H new ATOM 0 HB2 LEU A 81 3.085 0.164 -1.698 1.00 0.19 H new ATOM 0 HB3 LEU A 81 1.441 0.059 -1.101 1.00 0.19 H new ATOM 0 HG LEU A 81 3.911 0.954 0.253 1.00 0.19 H new ATOM 0 HD11 LEU A 81 2.272 2.437 1.366 1.00 0.23 H new ATOM 0 HD12 LEU A 81 2.102 2.475 -0.405 1.00 0.23 H new ATOM 0 HD13 LEU A 81 0.948 1.545 0.580 1.00 0.23 H new ATOM 0 HD21 LEU A 81 3.079 0.438 2.501 1.00 0.20 H new ATOM 0 HD22 LEU A 81 1.768 -0.533 1.788 1.00 0.20 H new ATOM 0 HD23 LEU A 81 3.463 -1.033 1.576 1.00 0.20 H new ATOM 507 N PRO A 82 1.301 -3.393 0.387 1.00 0.22 N ATOM 508 CA PRO A 82 0.095 -4.027 0.923 1.00 0.23 C ATOM 509 C PRO A 82 -0.614 -3.174 1.967 1.00 0.20 C ATOM 510 O PRO A 82 -0.117 -2.987 3.076 1.00 0.19 O ATOM 511 CB PRO A 82 0.630 -5.300 1.571 1.00 0.28 C ATOM 512 CG PRO A 82 1.928 -5.543 0.905 1.00 0.31 C ATOM 513 CD PRO A 82 2.498 -4.187 0.657 1.00 0.27 C ATOM 0 HA PRO A 82 -0.648 -4.193 0.143 1.00 0.23 H new ATOM 0 HB2 PRO A 82 0.754 -5.175 2.647 1.00 0.28 H new ATOM 0 HB3 PRO A 82 -0.053 -6.136 1.424 1.00 0.28 H new ATOM 0 HG2 PRO A 82 2.589 -6.139 1.535 1.00 0.31 H new ATOM 0 HG3 PRO A 82 1.796 -6.092 -0.028 1.00 0.31 H new ATOM 0 HD2 PRO A 82 3.049 -3.813 1.520 1.00 0.27 H new ATOM 0 HD3 PRO A 82 3.188 -4.183 -0.187 1.00 0.27 H new ATOM 521 N TYR A 83 -1.788 -2.678 1.610 1.00 0.22 N ATOM 522 CA TYR A 83 -2.599 -1.892 2.524 1.00 0.21 C ATOM 523 C TYR A 83 -3.864 -2.642 2.902 1.00 0.21 C ATOM 524 O TYR A 83 -4.648 -3.023 2.037 1.00 0.22 O ATOM 525 CB TYR A 83 -2.959 -0.542 1.884 1.00 0.27 C ATOM 526 CG TYR A 83 -3.970 0.273 2.669 1.00 0.41 C ATOM 527 CD1 TYR A 83 -3.791 0.532 4.022 1.00 0.50 C ATOM 528 CD2 TYR A 83 -5.103 0.790 2.049 1.00 0.62 C ATOM 529 CE1 TYR A 83 -4.710 1.279 4.735 1.00 0.73 C ATOM 530 CE2 TYR A 83 -6.027 1.537 2.758 1.00 0.82 C ATOM 531 CZ TYR A 83 -5.824 1.779 4.098 1.00 0.86 C ATOM 532 OH TYR A 83 -6.737 2.529 4.808 1.00 1.10 O ATOM 0 H TYR A 83 -2.202 -2.808 0.687 1.00 0.22 H new ATOM 0 HA TYR A 83 -2.020 -1.714 3.430 1.00 0.21 H new ATOM 0 HB2 TYR A 83 -2.048 0.046 1.767 1.00 0.27 H new ATOM 0 HB3 TYR A 83 -3.353 -0.721 0.884 1.00 0.27 H new ATOM 0 HD1 TYR A 83 -2.918 0.143 4.526 1.00 0.50 H new ATOM 0 HD2 TYR A 83 -5.264 0.605 0.997 1.00 0.62 H new ATOM 0 HE1 TYR A 83 -4.555 1.470 5.787 1.00 0.73 H new ATOM 0 HE2 TYR A 83 -6.903 1.928 2.263 1.00 0.82 H new ATOM 0 HH TYR A 83 -6.278 3.004 5.532 1.00 1.10 H new ATOM 542 N ASN A 84 -4.043 -2.883 4.191 1.00 0.27 N ATOM 543 CA ASN A 84 -5.294 -3.388 4.698 1.00 0.31 C ATOM 544 C ASN A 84 -6.120 -2.206 5.177 1.00 0.32 C ATOM 545 O ASN A 84 -5.601 -1.303 5.825 1.00 0.39 O ATOM 546 CB ASN A 84 -5.060 -4.397 5.825 1.00 0.44 C ATOM 547 CG ASN A 84 -4.560 -3.773 7.114 1.00 1.14 C ATOM 548 OD1 ASN A 84 -5.348 -3.371 7.970 1.00 1.98 O ATOM 549 ND2 ASN A 84 -3.248 -3.707 7.270 1.00 2.00 N ATOM 0 H ASN A 84 -3.328 -2.734 4.903 1.00 0.27 H new ATOM 0 HA ASN A 84 -5.831 -3.916 3.910 1.00 0.31 H new ATOM 0 HB2 ASN A 84 -5.992 -4.925 6.026 1.00 0.44 H new ATOM 0 HB3 ASN A 84 -4.338 -5.141 5.489 1.00 0.44 H new ATOM 0 HD21 ASN A 84 -2.855 -3.312 8.124 1.00 2.00 H new ATOM 0 HD22 ASN A 84 -2.629 -4.051 6.536 1.00 2.00 H new ATOM 556 N THR A 85 -7.397 -2.214 4.858 1.00 0.32 N ATOM 557 CA THR A 85 -8.234 -1.026 4.994 1.00 0.34 C ATOM 558 C THR A 85 -8.449 -0.577 6.443 1.00 0.35 C ATOM 559 O THR A 85 -9.026 0.482 6.691 1.00 0.40 O ATOM 560 CB THR A 85 -9.586 -1.253 4.311 1.00 0.37 C ATOM 561 OG1 THR A 85 -10.146 -2.508 4.730 1.00 0.38 O ATOM 562 CG2 THR A 85 -9.402 -1.247 2.808 1.00 0.41 C ATOM 0 H THR A 85 -7.887 -3.033 4.499 1.00 0.32 H new ATOM 0 HA THR A 85 -7.691 -0.218 4.503 1.00 0.34 H new ATOM 0 HB THR A 85 -10.269 -0.452 4.594 1.00 0.37 H new ATOM 0 HG1 THR A 85 -9.685 -3.241 4.272 1.00 0.38 H new ATOM 0 HG21 THR A 85 -10.365 -1.409 2.323 1.00 0.41 H new ATOM 0 HG22 THR A 85 -8.995 -0.286 2.495 1.00 0.41 H new ATOM 0 HG23 THR A 85 -8.714 -2.043 2.523 1.00 0.41 H new ATOM 570 N SER A 86 -7.991 -1.368 7.392 1.00 0.33 N ATOM 571 CA SER A 86 -8.149 -1.025 8.800 1.00 0.37 C ATOM 572 C SER A 86 -6.841 -0.519 9.411 1.00 0.31 C ATOM 573 O SER A 86 -6.729 -0.386 10.628 1.00 0.33 O ATOM 574 CB SER A 86 -8.662 -2.235 9.579 1.00 0.49 C ATOM 575 OG SER A 86 -9.929 -2.652 9.091 1.00 1.30 O ATOM 0 H SER A 86 -7.508 -2.250 7.220 1.00 0.33 H new ATOM 0 HA SER A 86 -8.877 -0.217 8.866 1.00 0.37 H new ATOM 0 HB2 SER A 86 -7.948 -3.055 9.497 1.00 0.49 H new ATOM 0 HB3 SER A 86 -8.740 -1.985 10.637 1.00 0.49 H new ATOM 0 HG SER A 86 -10.237 -3.429 9.603 1.00 1.30 H new ATOM 581 N ASP A 87 -5.850 -0.241 8.572 1.00 0.29 N ATOM 582 CA ASP A 87 -4.553 0.230 9.056 1.00 0.28 C ATOM 583 C ASP A 87 -4.334 1.691 8.666 1.00 0.20 C ATOM 584 O ASP A 87 -4.954 2.193 7.724 1.00 0.22 O ATOM 585 CB ASP A 87 -3.425 -0.648 8.512 1.00 0.38 C ATOM 586 CG ASP A 87 -2.174 -0.586 9.369 1.00 0.93 C ATOM 587 OD1 ASP A 87 -2.109 -1.322 10.379 1.00 1.37 O ATOM 588 OD2 ASP A 87 -1.252 0.184 9.035 1.00 1.55 O ATOM 0 H ASP A 87 -5.916 -0.332 7.558 1.00 0.29 H new ATOM 0 HA ASP A 87 -4.546 0.161 10.144 1.00 0.28 H new ATOM 0 HB2 ASP A 87 -3.769 -1.680 8.452 1.00 0.38 H new ATOM 0 HB3 ASP A 87 -3.182 -0.334 7.497 1.00 0.38 H new ATOM 593 N ASP A 88 -3.482 2.384 9.416 1.00 0.19 N ATOM 594 CA ASP A 88 -3.238 3.806 9.188 1.00 0.14 C ATOM 595 C ASP A 88 -2.133 4.021 8.171 1.00 0.12 C ATOM 596 O ASP A 88 -1.202 3.228 8.098 1.00 0.15 O ATOM 597 CB ASP A 88 -2.869 4.517 10.490 1.00 0.18 C ATOM 598 CG ASP A 88 -4.029 4.581 11.461 1.00 0.24 C ATOM 599 OD1 ASP A 88 -5.057 5.199 11.123 1.00 0.41 O ATOM 600 OD2 ASP A 88 -3.923 4.008 12.562 1.00 0.39 O ATOM 0 H ASP A 88 -2.948 1.984 10.188 1.00 0.19 H new ATOM 0 HA ASP A 88 -4.164 4.229 8.799 1.00 0.14 H new ATOM 0 HB2 ASP A 88 -2.033 3.998 10.960 1.00 0.18 H new ATOM 0 HB3 ASP A 88 -2.530 5.528 10.265 1.00 0.18 H new ATOM 605 N PRO A 89 -2.207 5.108 7.389 1.00 0.11 N ATOM 606 CA PRO A 89 -1.270 5.372 6.291 1.00 0.11 C ATOM 607 C PRO A 89 0.182 5.310 6.721 1.00 0.10 C ATOM 608 O PRO A 89 0.953 4.488 6.218 1.00 0.11 O ATOM 609 CB PRO A 89 -1.615 6.794 5.842 1.00 0.13 C ATOM 610 CG PRO A 89 -2.502 7.346 6.905 1.00 0.15 C ATOM 611 CD PRO A 89 -3.204 6.176 7.511 1.00 0.13 C ATOM 0 HA PRO A 89 -1.370 4.621 5.508 1.00 0.11 H new ATOM 0 HB2 PRO A 89 -0.715 7.399 5.729 1.00 0.13 H new ATOM 0 HB3 PRO A 89 -2.118 6.789 4.875 1.00 0.13 H new ATOM 0 HG2 PRO A 89 -1.922 7.883 7.655 1.00 0.15 H new ATOM 0 HG3 PRO A 89 -3.217 8.055 6.486 1.00 0.15 H new ATOM 0 HD2 PRO A 89 -3.476 6.360 8.550 1.00 0.13 H new ATOM 0 HD3 PRO A 89 -4.124 5.935 6.979 1.00 0.13 H new ATOM 619 N TRP A 90 0.548 6.177 7.655 1.00 0.12 N ATOM 620 CA TRP A 90 1.921 6.260 8.119 1.00 0.14 C ATOM 621 C TRP A 90 2.374 4.937 8.724 1.00 0.13 C ATOM 622 O TRP A 90 3.555 4.635 8.730 1.00 0.14 O ATOM 623 CB TRP A 90 2.097 7.412 9.117 1.00 0.19 C ATOM 624 CG TRP A 90 1.143 7.377 10.276 1.00 0.95 C ATOM 625 CD1 TRP A 90 1.300 6.696 11.449 1.00 1.84 C ATOM 626 CD2 TRP A 90 -0.108 8.068 10.378 1.00 1.69 C ATOM 627 NE1 TRP A 90 0.217 6.908 12.265 1.00 2.31 N ATOM 628 CE2 TRP A 90 -0.660 7.749 11.634 1.00 2.19 C ATOM 629 CE3 TRP A 90 -0.820 8.921 9.527 1.00 2.57 C ATOM 630 CZ2 TRP A 90 -1.885 8.255 12.059 1.00 2.98 C ATOM 631 CZ3 TRP A 90 -2.036 9.424 9.953 1.00 3.51 C ATOM 632 CH2 TRP A 90 -2.557 9.089 11.208 1.00 3.56 C ATOM 0 H TRP A 90 -0.090 6.833 8.105 1.00 0.12 H new ATOM 0 HA TRP A 90 2.554 6.467 7.256 1.00 0.14 H new ATOM 0 HB2 TRP A 90 3.117 7.392 9.501 1.00 0.19 H new ATOM 0 HB3 TRP A 90 1.974 8.357 8.588 1.00 0.19 H new ATOM 0 HD1 TRP A 90 2.152 6.081 11.698 1.00 1.84 H new ATOM 0 HE1 TRP A 90 0.086 6.504 13.192 1.00 2.31 H new ATOM 0 HE3 TRP A 90 -0.427 9.182 8.555 1.00 2.57 H new ATOM 0 HZ2 TRP A 90 -2.291 7.998 13.026 1.00 2.98 H new ATOM 0 HZ3 TRP A 90 -2.593 10.086 9.306 1.00 3.51 H new ATOM 0 HH2 TRP A 90 -3.510 9.498 11.511 1.00 3.56 H new ATOM 643 N LEU A 91 1.427 4.145 9.212 1.00 0.13 N ATOM 644 CA LEU A 91 1.743 2.836 9.768 1.00 0.15 C ATOM 645 C LEU A 91 1.965 1.816 8.654 1.00 0.15 C ATOM 646 O LEU A 91 3.012 1.180 8.590 1.00 0.18 O ATOM 647 CB LEU A 91 0.625 2.360 10.698 1.00 0.17 C ATOM 648 CG LEU A 91 0.375 3.239 11.920 1.00 0.21 C ATOM 649 CD1 LEU A 91 -0.710 2.632 12.798 1.00 0.24 C ATOM 650 CD2 LEU A 91 1.664 3.424 12.704 1.00 0.33 C ATOM 0 H LEU A 91 0.436 4.386 9.234 1.00 0.13 H new ATOM 0 HA LEU A 91 2.663 2.929 10.345 1.00 0.15 H new ATOM 0 HB2 LEU A 91 -0.299 2.293 10.124 1.00 0.17 H new ATOM 0 HB3 LEU A 91 0.862 1.352 11.038 1.00 0.17 H new ATOM 0 HG LEU A 91 0.032 4.218 11.585 1.00 0.21 H new ATOM 0 HD11 LEU A 91 -0.876 3.271 13.665 1.00 0.24 H new ATOM 0 HD12 LEU A 91 -1.635 2.547 12.227 1.00 0.24 H new ATOM 0 HD13 LEU A 91 -0.397 1.642 13.131 1.00 0.24 H new ATOM 0 HD21 LEU A 91 1.474 4.053 13.574 1.00 0.33 H new ATOM 0 HD22 LEU A 91 2.033 2.452 13.032 1.00 0.33 H new ATOM 0 HD23 LEU A 91 2.411 3.900 12.069 1.00 0.33 H new ATOM 662 N THR A 92 0.973 1.680 7.777 1.00 0.14 N ATOM 663 CA THR A 92 1.045 0.762 6.646 1.00 0.16 C ATOM 664 C THR A 92 2.292 1.023 5.809 1.00 0.14 C ATOM 665 O THR A 92 3.018 0.099 5.432 1.00 0.15 O ATOM 666 CB THR A 92 -0.199 0.904 5.744 1.00 0.17 C ATOM 667 OG1 THR A 92 -1.393 0.679 6.496 1.00 0.25 O ATOM 668 CG2 THR A 92 -0.142 -0.068 4.579 1.00 0.20 C ATOM 0 H THR A 92 0.099 2.203 7.831 1.00 0.14 H new ATOM 0 HA THR A 92 1.087 -0.249 7.052 1.00 0.16 H new ATOM 0 HB THR A 92 -0.208 1.921 5.351 1.00 0.17 H new ATOM 0 HG1 THR A 92 -1.171 0.602 7.447 1.00 0.25 H new ATOM 0 HG21 THR A 92 -1.031 0.054 3.960 1.00 0.20 H new ATOM 0 HG22 THR A 92 0.747 0.132 3.981 1.00 0.20 H new ATOM 0 HG23 THR A 92 -0.101 -1.089 4.959 1.00 0.20 H new ATOM 676 N ALA A 93 2.544 2.296 5.546 1.00 0.12 N ATOM 677 CA ALA A 93 3.654 2.705 4.719 1.00 0.12 C ATOM 678 C ALA A 93 4.968 2.475 5.442 1.00 0.11 C ATOM 679 O ALA A 93 5.948 2.036 4.842 1.00 0.11 O ATOM 680 CB ALA A 93 3.496 4.163 4.352 1.00 0.12 C ATOM 0 H ALA A 93 1.982 3.069 5.902 1.00 0.12 H new ATOM 0 HA ALA A 93 3.663 2.107 3.808 1.00 0.12 H new ATOM 0 HB1 ALA A 93 4.333 4.474 3.727 1.00 0.12 H new ATOM 0 HB2 ALA A 93 2.564 4.301 3.804 1.00 0.12 H new ATOM 0 HB3 ALA A 93 3.477 4.767 5.259 1.00 0.12 H new ATOM 686 N TYR A 94 4.973 2.758 6.738 1.00 0.11 N ATOM 687 CA TYR A 94 6.154 2.566 7.561 1.00 0.12 C ATOM 688 C TYR A 94 6.484 1.082 7.628 1.00 0.15 C ATOM 689 O TYR A 94 7.644 0.686 7.570 1.00 0.15 O ATOM 690 CB TYR A 94 5.904 3.101 8.967 1.00 0.15 C ATOM 691 CG TYR A 94 7.170 3.433 9.723 1.00 0.19 C ATOM 692 CD1 TYR A 94 7.934 2.427 10.290 1.00 0.23 C ATOM 693 CD2 TYR A 94 7.597 4.745 9.869 1.00 0.20 C ATOM 694 CE1 TYR A 94 9.095 2.715 10.981 1.00 0.28 C ATOM 695 CE2 TYR A 94 8.756 5.046 10.559 1.00 0.26 C ATOM 696 CZ TYR A 94 9.502 4.026 11.114 1.00 0.30 C ATOM 697 OH TYR A 94 10.661 4.318 11.795 1.00 0.36 O ATOM 0 H TYR A 94 4.165 3.124 7.242 1.00 0.11 H new ATOM 0 HA TYR A 94 6.991 3.108 7.121 1.00 0.12 H new ATOM 0 HB2 TYR A 94 5.285 3.996 8.901 1.00 0.15 H new ATOM 0 HB3 TYR A 94 5.337 2.362 9.532 1.00 0.15 H new ATOM 0 HD1 TYR A 94 7.617 1.399 10.190 1.00 0.23 H new ATOM 0 HD2 TYR A 94 7.014 5.544 9.436 1.00 0.20 H new ATOM 0 HE1 TYR A 94 9.681 1.918 11.415 1.00 0.28 H new ATOM 0 HE2 TYR A 94 9.076 6.072 10.663 1.00 0.26 H new ATOM 0 HH TYR A 94 10.804 5.287 11.796 1.00 0.36 H new ATOM 707 N ASN A 95 5.433 0.270 7.738 1.00 0.17 N ATOM 708 CA ASN A 95 5.563 -1.182 7.792 1.00 0.21 C ATOM 709 C ASN A 95 6.249 -1.711 6.537 1.00 0.20 C ATOM 710 O ASN A 95 7.142 -2.548 6.616 1.00 0.22 O ATOM 711 CB ASN A 95 4.186 -1.830 7.953 1.00 0.27 C ATOM 712 CG ASN A 95 4.254 -3.339 8.106 1.00 1.06 C ATOM 713 OD1 ASN A 95 5.225 -3.882 8.633 1.00 1.64 O ATOM 714 ND2 ASN A 95 3.214 -4.023 7.655 1.00 1.91 N ATOM 0 H ASN A 95 4.470 0.602 7.792 1.00 0.17 H new ATOM 0 HA ASN A 95 6.179 -1.439 8.654 1.00 0.21 H new ATOM 0 HB2 ASN A 95 3.690 -1.404 8.825 1.00 0.27 H new ATOM 0 HB3 ASN A 95 3.572 -1.586 7.086 1.00 0.27 H new ATOM 0 HD21 ASN A 95 3.197 -5.039 7.738 1.00 1.91 H new ATOM 0 HD22 ASN A 95 2.429 -3.533 7.225 1.00 1.91 H new ATOM 721 N PHE A 96 5.841 -1.214 5.379 1.00 0.18 N ATOM 722 CA PHE A 96 6.489 -1.598 4.133 1.00 0.18 C ATOM 723 C PHE A 96 7.881 -0.976 4.037 1.00 0.15 C ATOM 724 O PHE A 96 8.824 -1.607 3.552 1.00 0.17 O ATOM 725 CB PHE A 96 5.631 -1.207 2.928 1.00 0.18 C ATOM 726 CG PHE A 96 6.349 -1.364 1.621 1.00 0.20 C ATOM 727 CD1 PHE A 96 6.773 -2.615 1.197 1.00 0.24 C ATOM 728 CD2 PHE A 96 6.621 -0.262 0.826 1.00 0.20 C ATOM 729 CE1 PHE A 96 7.450 -2.764 0.004 1.00 0.29 C ATOM 730 CE2 PHE A 96 7.299 -0.405 -0.367 1.00 0.25 C ATOM 731 CZ PHE A 96 7.714 -1.658 -0.778 1.00 0.29 C ATOM 0 H PHE A 96 5.073 -0.551 5.275 1.00 0.18 H new ATOM 0 HA PHE A 96 6.600 -2.682 4.127 1.00 0.18 H new ATOM 0 HB2 PHE A 96 4.730 -1.820 2.917 1.00 0.18 H new ATOM 0 HB3 PHE A 96 5.311 -0.171 3.038 1.00 0.18 H new ATOM 0 HD1 PHE A 96 6.571 -3.482 1.808 1.00 0.24 H new ATOM 0 HD2 PHE A 96 6.299 0.719 1.144 1.00 0.20 H new ATOM 0 HE1 PHE A 96 7.772 -3.744 -0.317 1.00 0.29 H new ATOM 0 HE2 PHE A 96 7.505 0.461 -0.979 1.00 0.25 H new ATOM 0 HZ PHE A 96 8.245 -1.771 -1.712 1.00 0.29 H new ATOM 741 N LEU A 97 8.011 0.247 4.529 1.00 0.12 N ATOM 742 CA LEU A 97 9.286 0.949 4.510 1.00 0.12 C ATOM 743 C LEU A 97 10.327 0.203 5.344 1.00 0.14 C ATOM 744 O LEU A 97 11.484 0.122 4.958 1.00 0.20 O ATOM 745 CB LEU A 97 9.109 2.379 5.017 1.00 0.10 C ATOM 746 CG LEU A 97 9.688 3.455 4.109 1.00 0.10 C ATOM 747 CD1 LEU A 97 8.974 3.430 2.771 1.00 0.13 C ATOM 748 CD2 LEU A 97 9.560 4.819 4.752 1.00 0.10 C ATOM 0 H LEU A 97 7.246 0.776 4.948 1.00 0.12 H new ATOM 0 HA LEU A 97 9.645 0.989 3.481 1.00 0.12 H new ATOM 0 HB2 LEU A 97 8.045 2.572 5.153 1.00 0.10 H new ATOM 0 HB3 LEU A 97 9.576 2.462 5.998 1.00 0.10 H new ATOM 0 HG LEU A 97 10.748 3.253 3.951 1.00 0.10 H new ATOM 0 HD11 LEU A 97 9.390 4.201 2.122 1.00 0.13 H new ATOM 0 HD12 LEU A 97 9.107 2.453 2.306 1.00 0.13 H new ATOM 0 HD13 LEU A 97 7.911 3.618 2.922 1.00 0.13 H new ATOM 0 HD21 LEU A 97 9.979 5.575 4.088 1.00 0.10 H new ATOM 0 HD22 LEU A 97 8.508 5.039 4.933 1.00 0.10 H new ATOM 0 HD23 LEU A 97 10.101 4.827 5.698 1.00 0.10 H new ATOM 760 N GLN A 98 9.920 -0.352 6.478 1.00 0.19 N ATOM 761 CA GLN A 98 10.834 -1.147 7.302 1.00 0.26 C ATOM 762 C GLN A 98 11.004 -2.550 6.718 1.00 0.27 C ATOM 763 O GLN A 98 12.064 -3.164 6.853 1.00 0.33 O ATOM 764 CB GLN A 98 10.343 -1.241 8.751 1.00 0.34 C ATOM 765 CG GLN A 98 8.952 -1.829 8.880 1.00 1.08 C ATOM 766 CD GLN A 98 8.581 -2.183 10.305 1.00 1.95 C ATOM 767 OE1 GLN A 98 9.052 -1.568 11.260 1.00 2.43 O ATOM 768 NE2 GLN A 98 7.718 -3.174 10.453 1.00 2.80 N ATOM 0 H GLN A 98 8.974 -0.270 6.849 1.00 0.19 H new ATOM 0 HA GLN A 98 11.800 -0.641 7.301 1.00 0.26 H new ATOM 0 HB2 GLN A 98 11.041 -1.851 9.324 1.00 0.34 H new ATOM 0 HB3 GLN A 98 10.351 -0.245 9.194 1.00 0.34 H new ATOM 0 HG2 GLN A 98 8.226 -1.116 8.489 1.00 1.08 H new ATOM 0 HG3 GLN A 98 8.885 -2.724 8.261 1.00 1.08 H new ATOM 0 HE21 GLN A 98 7.352 -3.658 9.633 1.00 2.80 H new ATOM 0 HE22 GLN A 98 7.419 -3.454 11.387 1.00 2.80 H new ATOM 777 N LYS A 99 9.958 -3.034 6.054 1.00 0.27 N ATOM 778 CA LYS A 99 9.946 -4.372 5.471 1.00 0.31 C ATOM 779 C LYS A 99 10.975 -4.489 4.351 1.00 0.30 C ATOM 780 O LYS A 99 11.702 -5.479 4.266 1.00 0.35 O ATOM 781 CB LYS A 99 8.530 -4.686 4.952 1.00 0.34 C ATOM 782 CG LYS A 99 8.345 -6.056 4.302 1.00 0.42 C ATOM 783 CD LYS A 99 8.740 -6.048 2.832 1.00 0.47 C ATOM 784 CE LYS A 99 8.090 -7.193 2.065 1.00 0.79 C ATOM 785 NZ LYS A 99 8.522 -8.528 2.561 1.00 1.30 N ATOM 0 H LYS A 99 9.096 -2.510 5.905 1.00 0.27 H new ATOM 0 HA LYS A 99 10.216 -5.098 6.238 1.00 0.31 H new ATOM 0 HB2 LYS A 99 7.832 -4.604 5.785 1.00 0.34 H new ATOM 0 HB3 LYS A 99 8.252 -3.921 4.227 1.00 0.34 H new ATOM 0 HG2 LYS A 99 8.945 -6.794 4.835 1.00 0.42 H new ATOM 0 HG3 LYS A 99 7.304 -6.364 4.396 1.00 0.42 H new ATOM 0 HD2 LYS A 99 8.449 -5.098 2.383 1.00 0.47 H new ATOM 0 HD3 LYS A 99 9.824 -6.122 2.747 1.00 0.47 H new ATOM 0 HE2 LYS A 99 7.006 -7.112 2.147 1.00 0.79 H new ATOM 0 HE3 LYS A 99 8.337 -7.104 1.007 1.00 0.79 H new ATOM 0 HZ1 LYS A 99 8.092 -9.272 1.975 1.00 1.30 H new ATOM 0 HZ2 LYS A 99 9.558 -8.600 2.507 1.00 1.30 H new ATOM 0 HZ3 LYS A 99 8.218 -8.646 3.548 1.00 1.30 H new ATOM 799 N ASN A 100 11.048 -3.473 3.501 1.00 0.26 N ATOM 800 CA ASN A 100 11.988 -3.499 2.389 1.00 0.29 C ATOM 801 C ASN A 100 13.222 -2.674 2.725 1.00 0.28 C ATOM 802 O ASN A 100 14.181 -2.612 1.954 1.00 0.36 O ATOM 803 CB ASN A 100 11.348 -2.959 1.109 1.00 0.33 C ATOM 804 CG ASN A 100 11.876 -3.647 -0.137 1.00 0.52 C ATOM 805 OD1 ASN A 100 11.286 -4.613 -0.620 1.00 1.13 O ATOM 806 ND2 ASN A 100 12.998 -3.169 -0.653 1.00 1.10 N ATOM 0 H ASN A 100 10.475 -2.631 3.559 1.00 0.26 H new ATOM 0 HA ASN A 100 12.276 -4.537 2.221 1.00 0.29 H new ATOM 0 HB2 ASN A 100 10.267 -3.091 1.163 1.00 0.33 H new ATOM 0 HB3 ASN A 100 11.536 -1.888 1.036 1.00 0.33 H new ATOM 0 HD21 ASN A 100 13.404 -3.604 -1.481 1.00 1.10 H new ATOM 0 HD22 ASN A 100 13.456 -2.366 -0.222 1.00 1.10 H new ATOM 813 N ASP A 101 13.169 -2.043 3.896 1.00 0.25 N ATOM 814 CA ASP A 101 14.210 -1.130 4.364 1.00 0.27 C ATOM 815 C ASP A 101 14.391 0.032 3.393 1.00 0.24 C ATOM 816 O ASP A 101 15.435 0.185 2.759 1.00 0.28 O ATOM 817 CB ASP A 101 15.539 -1.855 4.590 1.00 0.38 C ATOM 818 CG ASP A 101 16.545 -0.988 5.321 1.00 1.09 C ATOM 819 OD1 ASP A 101 16.259 -0.556 6.457 1.00 1.17 O ATOM 820 OD2 ASP A 101 17.624 -0.722 4.748 1.00 2.01 O ATOM 0 H ASP A 101 12.396 -2.152 4.552 1.00 0.25 H new ATOM 0 HA ASP A 101 13.884 -0.731 5.324 1.00 0.27 H new ATOM 0 HB2 ASP A 101 15.362 -2.765 5.163 1.00 0.38 H new ATOM 0 HB3 ASP A 101 15.954 -2.159 3.629 1.00 0.38 H new ATOM 825 N LEU A 102 13.356 0.846 3.284 1.00 0.20 N ATOM 826 CA LEU A 102 13.379 2.011 2.418 1.00 0.20 C ATOM 827 C LEU A 102 13.695 3.252 3.235 1.00 0.19 C ATOM 828 O LEU A 102 13.803 3.191 4.462 1.00 0.22 O ATOM 829 CB LEU A 102 12.027 2.209 1.720 1.00 0.19 C ATOM 830 CG LEU A 102 11.603 1.141 0.706 1.00 0.24 C ATOM 831 CD1 LEU A 102 12.761 0.248 0.305 1.00 0.26 C ATOM 832 CD2 LEU A 102 10.440 0.331 1.245 1.00 0.23 C ATOM 0 H LEU A 102 12.480 0.719 3.791 1.00 0.20 H new ATOM 0 HA LEU A 102 14.147 1.851 1.661 1.00 0.20 H new ATOM 0 HB2 LEU A 102 11.256 2.272 2.488 1.00 0.19 H new ATOM 0 HB3 LEU A 102 12.048 3.172 1.209 1.00 0.19 H new ATOM 0 HG LEU A 102 11.275 1.653 -0.198 1.00 0.24 H new ATOM 0 HD11 LEU A 102 12.416 -0.494 -0.415 1.00 0.26 H new ATOM 0 HD12 LEU A 102 13.547 0.853 -0.146 1.00 0.26 H new ATOM 0 HD13 LEU A 102 13.153 -0.257 1.188 1.00 0.26 H new ATOM 0 HD21 LEU A 102 10.151 -0.423 0.513 1.00 0.23 H new ATOM 0 HD22 LEU A 102 10.737 -0.159 2.172 1.00 0.23 H new ATOM 0 HD23 LEU A 102 9.595 0.992 1.438 1.00 0.23 H new ATOM 844 N ASN A 103 13.839 4.369 2.546 1.00 0.20 N ATOM 845 CA ASN A 103 14.117 5.644 3.191 1.00 0.21 C ATOM 846 C ASN A 103 12.813 6.275 3.662 1.00 0.18 C ATOM 847 O ASN A 103 11.800 6.197 2.969 1.00 0.16 O ATOM 848 CB ASN A 103 14.809 6.579 2.197 1.00 0.26 C ATOM 849 CG ASN A 103 15.536 7.728 2.873 1.00 0.35 C ATOM 850 OD1 ASN A 103 14.959 8.786 3.115 1.00 0.87 O ATOM 851 ND2 ASN A 103 16.808 7.526 3.178 1.00 0.88 N ATOM 0 H ASN A 103 13.768 4.421 1.530 1.00 0.20 H new ATOM 0 HA ASN A 103 14.769 5.480 4.049 1.00 0.21 H new ATOM 0 HB2 ASN A 103 15.520 6.006 1.602 1.00 0.26 H new ATOM 0 HB3 ASN A 103 14.067 6.981 1.507 1.00 0.26 H new ATOM 0 HD21 ASN A 103 17.347 8.264 3.631 1.00 0.88 H new ATOM 0 HD22 ASN A 103 17.249 6.633 2.960 1.00 0.88 H new ATOM 858 N PRO A 104 12.822 6.913 4.846 1.00 0.21 N ATOM 859 CA PRO A 104 11.639 7.579 5.412 1.00 0.21 C ATOM 860 C PRO A 104 11.087 8.662 4.485 1.00 0.22 C ATOM 861 O PRO A 104 9.957 9.120 4.645 1.00 0.23 O ATOM 862 CB PRO A 104 12.157 8.191 6.717 1.00 0.28 C ATOM 863 CG PRO A 104 13.374 7.399 7.051 1.00 0.32 C ATOM 864 CD PRO A 104 13.989 7.033 5.734 1.00 0.28 C ATOM 0 HA PRO A 104 10.811 6.885 5.559 1.00 0.21 H new ATOM 0 HB2 PRO A 104 12.394 9.247 6.592 1.00 0.28 H new ATOM 0 HB3 PRO A 104 11.411 8.124 7.509 1.00 0.28 H new ATOM 0 HG2 PRO A 104 14.066 7.981 7.659 1.00 0.32 H new ATOM 0 HG3 PRO A 104 13.117 6.509 7.625 1.00 0.32 H new ATOM 0 HD2 PRO A 104 14.684 7.798 5.387 1.00 0.28 H new ATOM 0 HD3 PRO A 104 14.548 6.099 5.795 1.00 0.28 H new ATOM 872 N MET A 105 11.905 9.061 3.514 1.00 0.24 N ATOM 873 CA MET A 105 11.506 10.019 2.489 1.00 0.29 C ATOM 874 C MET A 105 10.387 9.454 1.613 1.00 0.26 C ATOM 875 O MET A 105 9.727 10.185 0.879 1.00 0.34 O ATOM 876 CB MET A 105 12.716 10.361 1.620 1.00 0.35 C ATOM 877 CG MET A 105 12.449 11.421 0.563 1.00 0.44 C ATOM 878 SD MET A 105 13.885 11.730 -0.483 1.00 0.92 S ATOM 879 CE MET A 105 13.211 12.945 -1.615 1.00 2.08 C ATOM 0 H MET A 105 12.864 8.728 3.417 1.00 0.24 H new ATOM 0 HA MET A 105 11.133 10.918 2.980 1.00 0.29 H new ATOM 0 HB2 MET A 105 13.526 10.703 2.264 1.00 0.35 H new ATOM 0 HB3 MET A 105 13.063 9.453 1.127 1.00 0.35 H new ATOM 0 HG2 MET A 105 11.611 11.106 -0.059 1.00 0.44 H new ATOM 0 HG3 MET A 105 12.152 12.349 1.051 1.00 0.44 H new ATOM 0 HE1 MET A 105 13.978 13.241 -2.330 1.00 2.08 H new ATOM 0 HE2 MET A 105 12.364 12.514 -2.149 1.00 2.08 H new ATOM 0 HE3 MET A 105 12.880 13.820 -1.055 1.00 2.08 H new ATOM 889 N PHE A 106 10.181 8.147 1.695 1.00 0.20 N ATOM 890 CA PHE A 106 9.170 7.479 0.887 1.00 0.19 C ATOM 891 C PHE A 106 7.846 7.378 1.636 1.00 0.16 C ATOM 892 O PHE A 106 6.793 7.242 1.020 1.00 0.17 O ATOM 893 CB PHE A 106 9.650 6.081 0.493 1.00 0.19 C ATOM 894 CG PHE A 106 10.800 6.080 -0.480 1.00 0.24 C ATOM 895 CD1 PHE A 106 10.634 6.574 -1.764 1.00 0.31 C ATOM 896 CD2 PHE A 106 12.046 5.591 -0.109 1.00 0.24 C ATOM 897 CE1 PHE A 106 11.687 6.577 -2.660 1.00 0.37 C ATOM 898 CE2 PHE A 106 13.100 5.593 -1.005 1.00 0.31 C ATOM 899 CZ PHE A 106 12.919 6.088 -2.280 1.00 0.36 C ATOM 0 H PHE A 106 10.702 7.527 2.315 1.00 0.20 H new ATOM 0 HA PHE A 106 9.011 8.074 -0.012 1.00 0.19 H new ATOM 0 HB2 PHE A 106 9.948 5.543 1.393 1.00 0.19 H new ATOM 0 HB3 PHE A 106 8.816 5.532 0.055 1.00 0.19 H new ATOM 0 HD1 PHE A 106 9.672 6.961 -2.068 1.00 0.31 H new ATOM 0 HD2 PHE A 106 12.193 5.205 0.889 1.00 0.24 H new ATOM 0 HE1 PHE A 106 11.544 6.963 -3.659 1.00 0.37 H new ATOM 0 HE2 PHE A 106 14.064 5.207 -0.707 1.00 0.31 H new ATOM 0 HZ PHE A 106 13.742 6.092 -2.980 1.00 0.36 H new ATOM 909 N LEU A 107 7.918 7.488 2.959 1.00 0.14 N ATOM 910 CA LEU A 107 6.786 7.213 3.846 1.00 0.12 C ATOM 911 C LEU A 107 5.558 8.070 3.529 1.00 0.13 C ATOM 912 O LEU A 107 4.438 7.564 3.533 1.00 0.14 O ATOM 913 CB LEU A 107 7.238 7.402 5.304 1.00 0.13 C ATOM 914 CG LEU A 107 6.156 7.323 6.381 1.00 0.13 C ATOM 915 CD1 LEU A 107 5.418 6.008 6.299 1.00 0.12 C ATOM 916 CD2 LEU A 107 6.783 7.459 7.752 1.00 0.15 C ATOM 0 H LEU A 107 8.765 7.771 3.451 1.00 0.14 H new ATOM 0 HA LEU A 107 6.472 6.181 3.686 1.00 0.12 H new ATOM 0 HB2 LEU A 107 7.992 6.647 5.526 1.00 0.13 H new ATOM 0 HB3 LEU A 107 7.726 8.373 5.384 1.00 0.13 H new ATOM 0 HG LEU A 107 5.449 8.137 6.217 1.00 0.13 H new ATOM 0 HD11 LEU A 107 4.652 5.972 7.074 1.00 0.12 H new ATOM 0 HD12 LEU A 107 4.948 5.915 5.320 1.00 0.12 H new ATOM 0 HD13 LEU A 107 6.120 5.187 6.444 1.00 0.12 H new ATOM 0 HD21 LEU A 107 6.006 7.402 8.515 1.00 0.15 H new ATOM 0 HD22 LEU A 107 7.502 6.654 7.905 1.00 0.15 H new ATOM 0 HD23 LEU A 107 7.293 8.419 7.825 1.00 0.15 H new ATOM 928 N ASP A 108 5.756 9.347 3.233 1.00 0.17 N ATOM 929 CA ASP A 108 4.624 10.234 2.961 1.00 0.19 C ATOM 930 C ASP A 108 3.901 9.826 1.680 1.00 0.17 C ATOM 931 O ASP A 108 2.689 9.627 1.687 1.00 0.18 O ATOM 932 CB ASP A 108 5.075 11.695 2.864 1.00 0.28 C ATOM 933 CG ASP A 108 3.917 12.640 2.588 1.00 0.94 C ATOM 934 OD1 ASP A 108 3.191 12.998 3.542 1.00 0.96 O ATOM 935 OD2 ASP A 108 3.728 13.025 1.415 1.00 1.63 O ATOM 0 H ASP A 108 6.673 9.791 3.175 1.00 0.17 H new ATOM 0 HA ASP A 108 3.931 10.140 3.797 1.00 0.19 H new ATOM 0 HB2 ASP A 108 5.563 11.985 3.795 1.00 0.28 H new ATOM 0 HB3 ASP A 108 5.817 11.792 2.071 1.00 0.28 H new ATOM 940 N GLN A 109 4.659 9.679 0.599 1.00 0.20 N ATOM 941 CA GLN A 109 4.113 9.314 -0.703 1.00 0.20 C ATOM 942 C GLN A 109 3.223 8.074 -0.617 1.00 0.17 C ATOM 943 O GLN A 109 2.065 8.093 -1.059 1.00 0.19 O ATOM 944 CB GLN A 109 5.273 9.094 -1.686 1.00 0.26 C ATOM 945 CG GLN A 109 4.937 8.205 -2.870 1.00 0.43 C ATOM 946 CD GLN A 109 6.073 8.106 -3.874 1.00 0.47 C ATOM 947 OE1 GLN A 109 6.846 9.050 -4.051 1.00 0.86 O ATOM 948 NE2 GLN A 109 6.203 6.956 -4.525 1.00 0.53 N ATOM 0 H GLN A 109 5.671 9.810 0.601 1.00 0.20 H new ATOM 0 HA GLN A 109 3.481 10.127 -1.060 1.00 0.20 H new ATOM 0 HB2 GLN A 109 5.605 10.063 -2.059 1.00 0.26 H new ATOM 0 HB3 GLN A 109 6.112 8.656 -1.146 1.00 0.26 H new ATOM 0 HG2 GLN A 109 4.689 7.207 -2.510 1.00 0.43 H new ATOM 0 HG3 GLN A 109 4.050 8.593 -3.370 1.00 0.43 H new ATOM 0 HE21 GLN A 109 5.545 6.196 -4.354 1.00 0.53 H new ATOM 0 HE22 GLN A 109 6.961 6.833 -5.196 1.00 0.53 H new ATOM 957 N VAL A 110 3.749 7.008 -0.031 1.00 0.14 N ATOM 958 CA VAL A 110 2.993 5.775 0.110 1.00 0.14 C ATOM 959 C VAL A 110 1.786 5.964 1.027 1.00 0.13 C ATOM 960 O VAL A 110 0.677 5.555 0.686 1.00 0.15 O ATOM 961 CB VAL A 110 3.868 4.610 0.629 1.00 0.13 C ATOM 962 CG1 VAL A 110 4.546 3.899 -0.518 1.00 0.16 C ATOM 963 CG2 VAL A 110 4.919 5.097 1.600 1.00 0.14 C ATOM 0 H VAL A 110 4.693 6.973 0.353 1.00 0.14 H new ATOM 0 HA VAL A 110 2.641 5.514 -0.888 1.00 0.14 H new ATOM 0 HB VAL A 110 3.205 3.917 1.148 1.00 0.13 H new ATOM 0 HG11 VAL A 110 5.156 3.083 -0.131 1.00 0.16 H new ATOM 0 HG12 VAL A 110 3.791 3.498 -1.195 1.00 0.16 H new ATOM 0 HG13 VAL A 110 5.180 4.602 -1.058 1.00 0.16 H new ATOM 0 HG21 VAL A 110 5.515 4.252 1.944 1.00 0.14 H new ATOM 0 HG22 VAL A 110 5.566 5.820 1.103 1.00 0.14 H new ATOM 0 HG23 VAL A 110 4.434 5.571 2.454 1.00 0.14 H new ATOM 973 N ALA A 111 1.998 6.612 2.166 1.00 0.11 N ATOM 974 CA ALA A 111 0.937 6.812 3.150 1.00 0.10 C ATOM 975 C ALA A 111 -0.203 7.655 2.588 1.00 0.10 C ATOM 976 O ALA A 111 -1.372 7.364 2.827 1.00 0.10 O ATOM 977 CB ALA A 111 1.500 7.454 4.405 1.00 0.10 C ATOM 0 H ALA A 111 2.898 7.010 2.433 1.00 0.11 H new ATOM 0 HA ALA A 111 0.529 5.833 3.401 1.00 0.10 H new ATOM 0 HB1 ALA A 111 0.699 7.598 5.131 1.00 0.10 H new ATOM 0 HB2 ALA A 111 2.266 6.807 4.833 1.00 0.10 H new ATOM 0 HB3 ALA A 111 1.940 8.419 4.154 1.00 0.10 H new ATOM 983 N LYS A 112 0.136 8.695 1.846 1.00 0.13 N ATOM 984 CA LYS A 112 -0.866 9.569 1.255 1.00 0.16 C ATOM 985 C LYS A 112 -1.733 8.814 0.251 1.00 0.17 C ATOM 986 O LYS A 112 -2.949 9.032 0.182 1.00 0.20 O ATOM 987 CB LYS A 112 -0.188 10.766 0.595 1.00 0.20 C ATOM 988 CG LYS A 112 0.453 11.717 1.593 1.00 0.32 C ATOM 989 CD LYS A 112 -0.585 12.491 2.390 1.00 0.56 C ATOM 990 CE LYS A 112 -1.434 13.372 1.492 1.00 0.97 C ATOM 991 NZ LYS A 112 -2.324 14.275 2.272 1.00 1.37 N ATOM 0 H LYS A 112 1.100 8.956 1.637 1.00 0.13 H new ATOM 0 HA LYS A 112 -1.521 9.929 2.048 1.00 0.16 H new ATOM 0 HB2 LYS A 112 0.574 10.408 -0.097 1.00 0.20 H new ATOM 0 HB3 LYS A 112 -0.924 11.312 0.004 1.00 0.20 H new ATOM 0 HG2 LYS A 112 1.087 11.152 2.276 1.00 0.32 H new ATOM 0 HG3 LYS A 112 1.099 12.417 1.063 1.00 0.32 H new ATOM 0 HD2 LYS A 112 -1.226 11.793 2.928 1.00 0.56 H new ATOM 0 HD3 LYS A 112 -0.086 13.107 3.138 1.00 0.56 H new ATOM 0 HE2 LYS A 112 -0.784 13.969 0.852 1.00 0.97 H new ATOM 0 HE3 LYS A 112 -2.039 12.745 0.837 1.00 0.97 H new ATOM 0 HZ1 LYS A 112 -2.885 14.858 1.619 1.00 1.37 H new ATOM 0 HZ2 LYS A 112 -2.962 13.706 2.864 1.00 1.37 H new ATOM 0 HZ3 LYS A 112 -1.747 14.892 2.878 1.00 1.37 H new ATOM 1005 N PHE A 113 -1.115 7.916 -0.512 1.00 0.19 N ATOM 1006 CA PHE A 113 -1.856 7.079 -1.443 1.00 0.21 C ATOM 1007 C PHE A 113 -2.751 6.118 -0.664 1.00 0.20 C ATOM 1008 O PHE A 113 -3.924 5.925 -1.002 1.00 0.23 O ATOM 1009 CB PHE A 113 -0.899 6.299 -2.347 1.00 0.25 C ATOM 1010 CG PHE A 113 -1.548 5.817 -3.614 1.00 0.32 C ATOM 1011 CD1 PHE A 113 -2.359 4.696 -3.609 1.00 0.35 C ATOM 1012 CD2 PHE A 113 -1.353 6.493 -4.810 1.00 0.37 C ATOM 1013 CE1 PHE A 113 -2.963 4.253 -4.769 1.00 0.43 C ATOM 1014 CE2 PHE A 113 -1.953 6.053 -5.976 1.00 0.45 C ATOM 1015 CZ PHE A 113 -2.762 4.933 -5.953 1.00 0.47 C ATOM 0 H PHE A 113 -0.108 7.752 -0.502 1.00 0.19 H new ATOM 0 HA PHE A 113 -2.476 7.716 -2.075 1.00 0.21 H new ATOM 0 HB2 PHE A 113 -0.049 6.933 -2.599 1.00 0.25 H new ATOM 0 HB3 PHE A 113 -0.506 5.443 -1.798 1.00 0.25 H new ATOM 0 HD1 PHE A 113 -2.522 4.160 -2.685 1.00 0.35 H new ATOM 0 HD2 PHE A 113 -0.726 7.372 -4.831 1.00 0.37 H new ATOM 0 HE1 PHE A 113 -3.592 3.375 -4.750 1.00 0.43 H new ATOM 0 HE2 PHE A 113 -1.790 6.584 -6.902 1.00 0.45 H new ATOM 0 HZ PHE A 113 -3.236 4.590 -6.861 1.00 0.47 H new ATOM 1025 N ILE A 114 -2.184 5.535 0.390 1.00 0.18 N ATOM 1026 CA ILE A 114 -2.925 4.681 1.307 1.00 0.18 C ATOM 1027 C ILE A 114 -4.199 5.372 1.780 1.00 0.17 C ATOM 1028 O ILE A 114 -5.285 4.790 1.754 1.00 0.21 O ATOM 1029 CB ILE A 114 -2.057 4.338 2.525 1.00 0.16 C ATOM 1030 CG1 ILE A 114 -0.969 3.345 2.145 1.00 0.19 C ATOM 1031 CG2 ILE A 114 -2.897 3.789 3.659 1.00 0.18 C ATOM 1032 CD1 ILE A 114 0.206 3.397 3.079 1.00 0.17 C ATOM 0 H ILE A 114 -1.198 5.643 0.630 1.00 0.18 H new ATOM 0 HA ILE A 114 -3.193 3.767 0.776 1.00 0.18 H new ATOM 0 HB ILE A 114 -1.586 5.259 2.868 1.00 0.16 H new ATOM 0 HG12 ILE A 114 -1.385 2.337 2.144 1.00 0.19 H new ATOM 0 HG13 ILE A 114 -0.632 3.551 1.129 1.00 0.19 H new ATOM 0 HG21 ILE A 114 -2.254 3.555 4.508 1.00 0.18 H new ATOM 0 HG22 ILE A 114 -3.636 4.533 3.957 1.00 0.18 H new ATOM 0 HG23 ILE A 114 -3.406 2.883 3.329 1.00 0.18 H new ATOM 0 HD11 ILE A 114 0.954 2.669 2.764 1.00 0.17 H new ATOM 0 HD12 ILE A 114 0.641 4.396 3.061 1.00 0.17 H new ATOM 0 HD13 ILE A 114 -0.123 3.163 4.091 1.00 0.17 H new ATOM 1044 N ILE A 115 -4.046 6.620 2.209 1.00 0.14 N ATOM 1045 CA ILE A 115 -5.161 7.419 2.674 1.00 0.17 C ATOM 1046 C ILE A 115 -6.267 7.506 1.641 1.00 0.21 C ATOM 1047 O ILE A 115 -7.405 7.172 1.938 1.00 0.30 O ATOM 1048 CB ILE A 115 -4.715 8.840 3.053 1.00 0.19 C ATOM 1049 CG1 ILE A 115 -3.928 8.794 4.351 1.00 0.18 C ATOM 1050 CG2 ILE A 115 -5.922 9.754 3.197 1.00 0.30 C ATOM 1051 CD1 ILE A 115 -3.075 10.014 4.603 1.00 0.22 C ATOM 0 H ILE A 115 -3.147 7.100 2.242 1.00 0.14 H new ATOM 0 HA ILE A 115 -5.548 6.915 3.559 1.00 0.17 H new ATOM 0 HB ILE A 115 -4.079 9.238 2.263 1.00 0.19 H new ATOM 0 HG12 ILE A 115 -4.625 8.674 5.181 1.00 0.18 H new ATOM 0 HG13 ILE A 115 -3.287 7.912 4.343 1.00 0.18 H new ATOM 0 HG21 ILE A 115 -5.589 10.757 3.466 1.00 0.30 H new ATOM 0 HG22 ILE A 115 -6.464 9.793 2.252 1.00 0.30 H new ATOM 0 HG23 ILE A 115 -6.579 9.369 3.977 1.00 0.30 H new ATOM 0 HD11 ILE A 115 -2.547 9.900 5.550 1.00 0.22 H new ATOM 0 HD12 ILE A 115 -2.352 10.125 3.795 1.00 0.22 H new ATOM 0 HD13 ILE A 115 -3.710 10.899 4.646 1.00 0.22 H new ATOM 1063 N ASP A 116 -5.936 7.932 0.427 1.00 0.21 N ATOM 1064 CA ASP A 116 -6.969 8.209 -0.564 1.00 0.31 C ATOM 1065 C ASP A 116 -7.675 6.940 -1.018 1.00 0.32 C ATOM 1066 O ASP A 116 -8.785 6.995 -1.551 1.00 0.44 O ATOM 1067 CB ASP A 116 -6.427 8.959 -1.769 1.00 0.43 C ATOM 1068 CG ASP A 116 -7.557 9.593 -2.551 1.00 0.90 C ATOM 1069 OD1 ASP A 116 -8.256 10.450 -1.983 1.00 1.43 O ATOM 1070 OD2 ASP A 116 -7.758 9.242 -3.725 1.00 1.21 O ATOM 0 H ASP A 116 -4.980 8.091 0.109 1.00 0.21 H new ATOM 0 HA ASP A 116 -7.696 8.850 -0.066 1.00 0.31 H new ATOM 0 HB2 ASP A 116 -5.727 9.728 -1.442 1.00 0.43 H new ATOM 0 HB3 ASP A 116 -5.872 8.275 -2.411 1.00 0.43 H new ATOM 1075 N ASN A 117 -7.041 5.797 -0.798 1.00 0.29 N ATOM 1076 CA ASN A 117 -7.694 4.518 -1.037 1.00 0.37 C ATOM 1077 C ASN A 117 -8.962 4.423 -0.185 1.00 0.42 C ATOM 1078 O ASN A 117 -9.969 3.851 -0.606 1.00 0.59 O ATOM 1079 CB ASN A 117 -6.742 3.359 -0.713 1.00 0.38 C ATOM 1080 CG ASN A 117 -7.371 1.995 -0.948 1.00 0.49 C ATOM 1081 OD1 ASN A 117 -7.999 1.443 0.078 1.00 0.61 O flip ATOM 1082 ND2 ASN A 117 -7.289 1.440 -2.042 1.00 0.49 N flip ATOM 0 H ASN A 117 -6.082 5.729 -0.457 1.00 0.29 H new ATOM 0 HA ASN A 117 -7.966 4.449 -2.090 1.00 0.37 H new ATOM 0 HB2 ASN A 117 -5.845 3.450 -1.325 1.00 0.38 H new ATOM 0 HB3 ASN A 117 -6.427 3.434 0.328 1.00 0.38 H new ATOM 0 HD21 ASN A 117 -6.797 1.897 -2.810 1.00 0.49 H new ATOM 0 HD22 ASN A 117 -7.713 0.523 -2.182 1.00 0.49 H new ATOM 1089 N THR A 118 -8.906 5.013 1.005 1.00 0.36 N ATOM 1090 CA THR A 118 -10.041 5.056 1.910 1.00 0.45 C ATOM 1091 C THR A 118 -10.503 6.502 2.137 1.00 0.48 C ATOM 1092 O THR A 118 -11.239 6.801 3.082 1.00 0.87 O ATOM 1093 CB THR A 118 -9.681 4.392 3.254 1.00 0.52 C ATOM 1094 OG1 THR A 118 -8.347 4.758 3.636 1.00 0.51 O ATOM 1095 CG2 THR A 118 -9.783 2.880 3.145 1.00 0.66 C ATOM 0 H THR A 118 -8.071 5.474 1.366 1.00 0.36 H new ATOM 0 HA THR A 118 -10.862 4.502 1.454 1.00 0.45 H new ATOM 0 HB THR A 118 -10.384 4.738 4.011 1.00 0.52 H new ATOM 0 HG1 THR A 118 -7.883 3.973 3.996 1.00 0.51 H new ATOM 0 HG21 THR A 118 -9.525 2.428 4.103 1.00 0.66 H new ATOM 0 HG22 THR A 118 -10.802 2.603 2.875 1.00 0.66 H new ATOM 0 HG23 THR A 118 -9.095 2.523 2.379 1.00 0.66 H new ATOM 1103 N LYS A 119 -10.051 7.392 1.259 1.00 0.36 N ATOM 1104 CA LYS A 119 -10.450 8.790 1.269 1.00 0.37 C ATOM 1105 C LYS A 119 -11.149 9.091 -0.062 1.00 0.55 C ATOM 1106 O LYS A 119 -11.389 8.173 -0.847 1.00 1.19 O ATOM 1107 CB LYS A 119 -9.214 9.692 1.471 1.00 0.39 C ATOM 1108 CG LYS A 119 -9.539 11.128 1.851 1.00 0.74 C ATOM 1109 CD LYS A 119 -9.169 12.110 0.745 1.00 0.84 C ATOM 1110 CE LYS A 119 -7.664 12.176 0.518 1.00 0.97 C ATOM 1111 NZ LYS A 119 -6.955 12.838 1.647 1.00 1.55 N ATOM 0 H LYS A 119 -9.392 7.159 0.516 1.00 0.36 H new ATOM 0 HA LYS A 119 -11.135 8.990 2.093 1.00 0.37 H new ATOM 0 HB2 LYS A 119 -8.585 9.257 2.248 1.00 0.39 H new ATOM 0 HB3 LYS A 119 -8.628 9.696 0.552 1.00 0.39 H new ATOM 0 HG2 LYS A 119 -10.603 11.213 2.070 1.00 0.74 H new ATOM 0 HG3 LYS A 119 -9.004 11.391 2.763 1.00 0.74 H new ATOM 0 HD2 LYS A 119 -9.662 11.815 -0.181 1.00 0.84 H new ATOM 0 HD3 LYS A 119 -9.540 13.102 1.002 1.00 0.84 H new ATOM 0 HE2 LYS A 119 -7.273 11.167 0.387 1.00 0.97 H new ATOM 0 HE3 LYS A 119 -7.461 12.719 -0.405 1.00 0.97 H new ATOM 0 HZ1 LYS A 119 -6.552 13.740 1.323 1.00 1.55 H new ATOM 0 HZ2 LYS A 119 -7.626 13.017 2.421 1.00 1.55 H new ATOM 0 HZ3 LYS A 119 -6.191 12.220 1.987 1.00 1.55 H new