USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=17 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 99 LYS NZ :NH3+ -132:sc= 0.786 (180deg=0) USER MOD Set 1.2: A 100 ASN : amide:sc= 0.529 K(o=1.3,f=-1.7) USER MOD Set 2.1: A 83 TYR OH : rot 1:sc= -0.238 USER MOD Set 2.2: A 118 THR OG1 : rot 180:sc= 0.033 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ -170:sc=-0.00361 (180deg=-0.105) 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+ -147:sc= -0.244 (180deg=-0.943) USER MOD Single : A 84 ASN : amide:sc= 1.34 K(o=1.3,f=-1.5!) USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 86 SER OG : rot -28:sc= 0.0305 USER MOD Single : A 92 THR OG1 : rot 8:sc= 0.208 USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 95 ASN :FLIP amide:sc=-0.000743 F(o=-0.74,f=-0.00074) USER MOD Single : A 98 GLN : amide:sc= -0.981 K(o=-0.98,f=-1.8!) USER MOD Single : A 103 ASN : amide:sc= -1.87! C(o=-1.9!,f=-8.9!) USER MOD Single : A 105 MET CE :methyl -164:sc= -0.0886 (180deg=-0.442) USER MOD Single : A 109 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 112 LYS NZ :NH3+ -156:sc= -0.173 (180deg=-0.741) USER MOD Single : A 117 ASN : amide:sc= -0.025 X(o=-0.025,f=0.13) USER MOD Single : A 119 LYS NZ :NH3+ -125:sc= 1.06 (180deg=-0.381) USER MOD ----------------------------------------------------------------- ATOM 115 N VAL A 57 -5.021 -8.325 -2.958 1.00 0.65 N ATOM 116 CA VAL A 57 -3.810 -8.212 -3.756 1.00 0.65 C ATOM 117 C VAL A 57 -2.797 -9.256 -3.334 1.00 0.69 C ATOM 118 O VAL A 57 -2.502 -9.393 -2.148 1.00 0.68 O ATOM 119 CB VAL A 57 -3.152 -6.830 -3.583 1.00 0.57 C ATOM 120 CG1 VAL A 57 -2.027 -6.639 -4.589 1.00 0.61 C ATOM 121 CG2 VAL A 57 -4.170 -5.711 -3.683 1.00 0.56 C ATOM 0 HA VAL A 57 -4.102 -8.356 -4.796 1.00 0.65 H new ATOM 0 HB VAL A 57 -2.724 -6.790 -2.581 1.00 0.57 H new ATOM 0 HG11 VAL A 57 -1.576 -5.656 -4.449 1.00 0.61 H new ATOM 0 HG12 VAL A 57 -1.271 -7.410 -4.440 1.00 0.61 H new ATOM 0 HG13 VAL A 57 -2.427 -6.714 -5.600 1.00 0.61 H new ATOM 0 HG21 VAL A 57 -3.669 -4.751 -3.556 1.00 0.56 H new ATOM 0 HG22 VAL A 57 -4.651 -5.743 -4.661 1.00 0.56 H new ATOM 0 HG23 VAL A 57 -4.923 -5.833 -2.904 1.00 0.56 H new ATOM 131 N LEU A 58 -2.262 -9.983 -4.296 1.00 0.80 N ATOM 132 CA LEU A 58 -1.215 -10.945 -4.012 1.00 0.86 C ATOM 133 C LEU A 58 0.149 -10.299 -4.224 1.00 0.85 C ATOM 134 O LEU A 58 0.531 -9.983 -5.351 1.00 0.93 O ATOM 135 CB LEU A 58 -1.360 -12.185 -4.895 1.00 1.02 C ATOM 136 CG LEU A 58 -0.366 -13.305 -4.598 1.00 1.10 C ATOM 137 CD1 LEU A 58 -0.771 -14.039 -3.334 1.00 1.08 C ATOM 138 CD2 LEU A 58 -0.275 -14.265 -5.771 1.00 1.27 C ATOM 0 H LEU A 58 -2.534 -9.926 -5.277 1.00 0.80 H new ATOM 0 HA LEU A 58 -1.304 -11.260 -2.972 1.00 0.86 H new ATOM 0 HB2 LEU A 58 -2.371 -12.577 -4.783 1.00 1.02 H new ATOM 0 HB3 LEU A 58 -1.248 -11.886 -5.937 1.00 1.02 H new ATOM 0 HG LEU A 58 0.620 -12.866 -4.444 1.00 1.10 H new ATOM 0 HD11 LEU A 58 -0.056 -14.836 -3.131 1.00 1.08 H new ATOM 0 HD12 LEU A 58 -0.784 -13.341 -2.497 1.00 1.08 H new ATOM 0 HD13 LEU A 58 -1.764 -14.468 -3.465 1.00 1.08 H new ATOM 0 HD21 LEU A 58 0.439 -15.056 -5.539 1.00 1.27 H new ATOM 0 HD22 LEU A 58 -1.255 -14.704 -5.959 1.00 1.27 H new ATOM 0 HD23 LEU A 58 0.057 -13.725 -6.658 1.00 1.27 H new ATOM 150 N TYR A 59 0.870 -10.094 -3.137 1.00 0.81 N ATOM 151 CA TYR A 59 2.192 -9.501 -3.195 1.00 0.83 C ATOM 152 C TYR A 59 3.220 -10.510 -2.686 1.00 0.90 C ATOM 153 O TYR A 59 3.125 -11.001 -1.560 1.00 0.87 O ATOM 154 CB TYR A 59 2.238 -8.192 -2.375 1.00 0.73 C ATOM 155 CG TYR A 59 2.623 -8.367 -0.917 1.00 0.67 C ATOM 156 CD1 TYR A 59 1.747 -8.938 0.000 1.00 0.63 C ATOM 157 CD2 TYR A 59 3.883 -7.988 -0.467 1.00 0.72 C ATOM 158 CE1 TYR A 59 2.118 -9.124 1.320 1.00 0.66 C ATOM 159 CE2 TYR A 59 4.257 -8.166 0.851 1.00 0.73 C ATOM 160 CZ TYR A 59 3.373 -8.738 1.739 1.00 0.71 C ATOM 161 OH TYR A 59 3.746 -8.928 3.051 1.00 0.79 O ATOM 0 H TYR A 59 0.558 -10.332 -2.196 1.00 0.81 H new ATOM 0 HA TYR A 59 2.431 -9.247 -4.228 1.00 0.83 H new ATOM 0 HB2 TYR A 59 2.948 -7.511 -2.844 1.00 0.73 H new ATOM 0 HB3 TYR A 59 1.259 -7.715 -2.423 1.00 0.73 H new ATOM 0 HD1 TYR A 59 0.762 -9.241 -0.323 1.00 0.63 H new ATOM 0 HD2 TYR A 59 4.583 -7.546 -1.161 1.00 0.72 H new ATOM 0 HE1 TYR A 59 1.427 -9.570 2.020 1.00 0.66 H new ATOM 0 HE2 TYR A 59 5.237 -7.858 1.183 1.00 0.73 H new ATOM 0 HH TYR A 59 4.661 -8.603 3.181 1.00 0.79 H new ATOM 171 N GLU A 60 4.150 -10.879 -3.554 1.00 1.03 N ATOM 172 CA GLU A 60 5.268 -11.750 -3.184 1.00 1.14 C ATOM 173 C GLU A 60 4.791 -13.105 -2.661 1.00 1.16 C ATOM 174 O GLU A 60 5.549 -13.843 -2.033 1.00 1.25 O ATOM 175 CB GLU A 60 6.137 -11.064 -2.136 1.00 1.15 C ATOM 176 CG GLU A 60 6.632 -9.703 -2.571 1.00 1.21 C ATOM 177 CD GLU A 60 7.624 -9.776 -3.712 1.00 2.02 C ATOM 178 OE1 GLU A 60 8.805 -10.100 -3.462 1.00 1.94 O ATOM 179 OE2 GLU A 60 7.225 -9.514 -4.865 1.00 3.04 O ATOM 0 H GLU A 60 4.156 -10.588 -4.531 1.00 1.03 H new ATOM 0 HA GLU A 60 5.854 -11.934 -4.085 1.00 1.14 H new ATOM 0 HB2 GLU A 60 5.567 -10.958 -1.213 1.00 1.15 H new ATOM 0 HB3 GLU A 60 6.993 -11.700 -1.910 1.00 1.15 H new ATOM 0 HG2 GLU A 60 5.782 -9.092 -2.874 1.00 1.21 H new ATOM 0 HG3 GLU A 60 7.098 -9.203 -1.722 1.00 1.21 H new ATOM 186 N GLY A 61 3.534 -13.414 -2.919 1.00 1.11 N ATOM 187 CA GLY A 61 2.970 -14.684 -2.497 1.00 1.17 C ATOM 188 C GLY A 61 2.007 -14.561 -1.327 1.00 1.11 C ATOM 189 O GLY A 61 1.414 -15.555 -0.906 1.00 1.23 O ATOM 0 H GLY A 61 2.885 -12.805 -3.417 1.00 1.11 H new ATOM 0 HA2 GLY A 61 2.449 -15.139 -3.340 1.00 1.17 H new ATOM 0 HA3 GLY A 61 3.780 -15.359 -2.221 1.00 1.17 H new ATOM 193 N LYS A 62 1.850 -13.356 -0.791 1.00 0.99 N ATOM 194 CA LYS A 62 0.891 -13.127 0.286 1.00 0.94 C ATOM 195 C LYS A 62 -0.236 -12.233 -0.206 1.00 0.86 C ATOM 196 O LYS A 62 -0.037 -11.406 -1.087 1.00 0.80 O ATOM 197 CB LYS A 62 1.553 -12.463 1.493 1.00 0.87 C ATOM 198 CG LYS A 62 0.696 -12.504 2.752 1.00 0.89 C ATOM 199 CD LYS A 62 1.319 -11.703 3.886 1.00 0.91 C ATOM 200 CE LYS A 62 2.658 -12.280 4.317 1.00 1.15 C ATOM 201 NZ LYS A 62 2.518 -13.633 4.916 1.00 1.52 N ATOM 0 H LYS A 62 2.370 -12.528 -1.081 1.00 0.99 H new ATOM 0 HA LYS A 62 0.500 -14.098 0.590 1.00 0.94 H new ATOM 0 HB2 LYS A 62 2.504 -12.956 1.694 1.00 0.87 H new ATOM 0 HB3 LYS A 62 1.778 -11.425 1.249 1.00 0.87 H new ATOM 0 HG2 LYS A 62 -0.295 -12.109 2.530 1.00 0.89 H new ATOM 0 HG3 LYS A 62 0.563 -13.539 3.068 1.00 0.89 H new ATOM 0 HD2 LYS A 62 1.454 -10.669 3.569 1.00 0.91 H new ATOM 0 HD3 LYS A 62 0.639 -11.689 4.737 1.00 0.91 H new ATOM 0 HE2 LYS A 62 3.324 -12.333 3.455 1.00 1.15 H new ATOM 0 HE3 LYS A 62 3.125 -11.611 5.040 1.00 1.15 H new ATOM 0 HZ1 LYS A 62 3.421 -13.917 5.347 1.00 1.52 H new ATOM 0 HZ2 LYS A 62 1.777 -13.615 5.645 1.00 1.52 H new ATOM 0 HZ3 LYS A 62 2.258 -14.315 4.175 1.00 1.52 H new ATOM 215 N GLU A 63 -1.407 -12.394 0.368 1.00 0.88 N ATOM 216 CA GLU A 63 -2.552 -11.584 -0.012 1.00 0.82 C ATOM 217 C GLU A 63 -2.851 -10.519 1.028 1.00 0.70 C ATOM 218 O GLU A 63 -2.779 -10.765 2.233 1.00 0.74 O ATOM 219 CB GLU A 63 -3.785 -12.457 -0.221 1.00 0.98 C ATOM 220 CG GLU A 63 -3.710 -13.339 -1.448 1.00 1.11 C ATOM 221 CD GLU A 63 -4.972 -14.146 -1.648 1.00 1.37 C ATOM 222 OE1 GLU A 63 -5.233 -15.060 -0.839 1.00 1.49 O ATOM 223 OE2 GLU A 63 -5.716 -13.866 -2.611 1.00 1.59 O ATOM 0 H GLU A 63 -1.596 -13.078 1.101 1.00 0.88 H new ATOM 0 HA GLU A 63 -2.300 -11.088 -0.949 1.00 0.82 H new ATOM 0 HB2 GLU A 63 -3.927 -13.085 0.658 1.00 0.98 H new ATOM 0 HB3 GLU A 63 -4.663 -11.816 -0.299 1.00 0.98 H new ATOM 0 HG2 GLU A 63 -3.533 -12.720 -2.328 1.00 1.11 H new ATOM 0 HG3 GLU A 63 -2.859 -14.014 -1.357 1.00 1.11 H new ATOM 230 N PHE A 64 -3.175 -9.331 0.544 1.00 0.59 N ATOM 231 CA PHE A 64 -3.608 -8.234 1.393 1.00 0.49 C ATOM 232 C PHE A 64 -4.771 -7.510 0.753 1.00 0.47 C ATOM 233 O PHE A 64 -5.117 -7.783 -0.390 1.00 0.54 O ATOM 234 CB PHE A 64 -2.479 -7.242 1.649 1.00 0.39 C ATOM 235 CG PHE A 64 -1.982 -7.270 3.062 1.00 0.43 C ATOM 236 CD1 PHE A 64 -2.625 -6.542 4.048 1.00 0.53 C ATOM 237 CD2 PHE A 64 -0.873 -8.023 3.404 1.00 0.46 C ATOM 238 CE1 PHE A 64 -2.172 -6.568 5.353 1.00 0.63 C ATOM 239 CE2 PHE A 64 -0.412 -8.052 4.705 1.00 0.56 C ATOM 240 CZ PHE A 64 -1.064 -7.324 5.682 1.00 0.64 C ATOM 0 H PHE A 64 -3.145 -9.100 -0.449 1.00 0.59 H new ATOM 0 HA PHE A 64 -3.914 -8.660 2.348 1.00 0.49 H new ATOM 0 HB2 PHE A 64 -1.651 -7.461 0.974 1.00 0.39 H new ATOM 0 HB3 PHE A 64 -2.826 -6.236 1.412 1.00 0.39 H new ATOM 0 HD1 PHE A 64 -3.490 -5.947 3.795 1.00 0.53 H new ATOM 0 HD2 PHE A 64 -0.362 -8.595 2.644 1.00 0.46 H new ATOM 0 HE1 PHE A 64 -2.683 -5.998 6.115 1.00 0.63 H new ATOM 0 HE2 PHE A 64 0.456 -8.642 4.959 1.00 0.56 H new ATOM 0 HZ PHE A 64 -0.708 -7.346 6.701 1.00 0.64 H new ATOM 250 N ASP A 65 -5.368 -6.591 1.493 1.00 0.42 N ATOM 251 CA ASP A 65 -6.506 -5.823 0.996 1.00 0.42 C ATOM 252 C ASP A 65 -6.119 -5.052 -0.259 1.00 0.39 C ATOM 253 O ASP A 65 -6.520 -5.407 -1.365 1.00 0.45 O ATOM 254 CB ASP A 65 -7.024 -4.858 2.069 1.00 0.43 C ATOM 255 CG ASP A 65 -7.605 -5.583 3.263 1.00 0.66 C ATOM 256 OD1 ASP A 65 -6.877 -6.386 3.885 1.00 1.04 O ATOM 257 OD2 ASP A 65 -8.795 -5.374 3.574 1.00 1.23 O ATOM 0 H ASP A 65 -5.085 -6.355 2.444 1.00 0.42 H new ATOM 0 HA ASP A 65 -7.304 -6.523 0.748 1.00 0.42 H new ATOM 0 HB2 ASP A 65 -6.209 -4.214 2.399 1.00 0.43 H new ATOM 0 HB3 ASP A 65 -7.785 -4.210 1.635 1.00 0.43 H new ATOM 262 N TYR A 66 -5.317 -4.014 -0.086 1.00 0.33 N ATOM 263 CA TYR A 66 -4.835 -3.232 -1.214 1.00 0.33 C ATOM 264 C TYR A 66 -3.363 -2.902 -1.038 1.00 0.30 C ATOM 265 O TYR A 66 -3.006 -2.063 -0.219 1.00 0.28 O ATOM 266 CB TYR A 66 -5.638 -1.933 -1.361 1.00 0.36 C ATOM 267 CG TYR A 66 -7.057 -2.140 -1.848 1.00 0.44 C ATOM 268 CD1 TYR A 66 -7.347 -2.167 -3.205 1.00 0.61 C ATOM 269 CD2 TYR A 66 -8.106 -2.307 -0.950 1.00 0.49 C ATOM 270 CE1 TYR A 66 -8.636 -2.356 -3.655 1.00 0.75 C ATOM 271 CE2 TYR A 66 -9.401 -2.497 -1.393 1.00 0.64 C ATOM 272 CZ TYR A 66 -9.659 -2.521 -2.747 1.00 0.74 C ATOM 273 OH TYR A 66 -10.945 -2.712 -3.197 1.00 0.92 O ATOM 0 H TYR A 66 -4.986 -3.693 0.824 1.00 0.33 H new ATOM 0 HA TYR A 66 -4.965 -3.829 -2.117 1.00 0.33 H new ATOM 0 HB2 TYR A 66 -5.666 -1.424 -0.398 1.00 0.36 H new ATOM 0 HB3 TYR A 66 -5.119 -1.273 -2.056 1.00 0.36 H new ATOM 0 HD1 TYR A 66 -6.549 -2.038 -3.921 1.00 0.61 H new ATOM 0 HD2 TYR A 66 -7.905 -2.288 0.111 1.00 0.49 H new ATOM 0 HE1 TYR A 66 -8.843 -2.375 -4.715 1.00 0.75 H new ATOM 0 HE2 TYR A 66 -10.205 -2.626 -0.684 1.00 0.64 H new ATOM 0 HH TYR A 66 -11.548 -2.813 -2.431 1.00 0.92 H new ATOM 283 N VAL A 67 -2.499 -3.579 -1.784 1.00 0.33 N ATOM 284 CA VAL A 67 -1.084 -3.264 -1.747 1.00 0.31 C ATOM 285 C VAL A 67 -0.745 -2.325 -2.899 1.00 0.33 C ATOM 286 O VAL A 67 -1.285 -2.454 -4.002 1.00 0.41 O ATOM 287 CB VAL A 67 -0.172 -4.523 -1.778 1.00 0.33 C ATOM 288 CG1 VAL A 67 -0.915 -5.736 -1.237 1.00 0.36 C ATOM 289 CG2 VAL A 67 0.406 -4.802 -3.160 1.00 0.41 C ATOM 0 H VAL A 67 -2.753 -4.340 -2.414 1.00 0.33 H new ATOM 0 HA VAL A 67 -0.885 -2.775 -0.793 1.00 0.31 H new ATOM 0 HB VAL A 67 0.678 -4.315 -1.128 1.00 0.33 H new ATOM 0 HG11 VAL A 67 -0.260 -6.607 -1.267 1.00 0.36 H new ATOM 0 HG12 VAL A 67 -1.220 -5.547 -0.208 1.00 0.36 H new ATOM 0 HG13 VAL A 67 -1.798 -5.925 -1.848 1.00 0.36 H new ATOM 0 HG21 VAL A 67 1.034 -5.692 -3.119 1.00 0.41 H new ATOM 0 HG22 VAL A 67 -0.407 -4.963 -3.868 1.00 0.41 H new ATOM 0 HG23 VAL A 67 1.005 -3.950 -3.483 1.00 0.41 H new ATOM 299 N PHE A 68 0.117 -1.366 -2.630 1.00 0.28 N ATOM 300 CA PHE A 68 0.521 -0.395 -3.632 1.00 0.30 C ATOM 301 C PHE A 68 1.750 -0.891 -4.378 1.00 0.27 C ATOM 302 O PHE A 68 2.603 -1.549 -3.798 1.00 0.24 O ATOM 303 CB PHE A 68 0.812 0.953 -2.967 1.00 0.30 C ATOM 304 CG PHE A 68 1.285 2.014 -3.922 1.00 0.35 C ATOM 305 CD1 PHE A 68 0.572 2.315 -5.071 1.00 0.41 C ATOM 306 CD2 PHE A 68 2.456 2.699 -3.670 1.00 0.37 C ATOM 307 CE1 PHE A 68 1.017 3.287 -5.947 1.00 0.46 C ATOM 308 CE2 PHE A 68 2.909 3.674 -4.541 1.00 0.44 C ATOM 309 CZ PHE A 68 2.189 3.966 -5.683 1.00 0.48 C ATOM 0 H PHE A 68 0.556 -1.236 -1.718 1.00 0.28 H new ATOM 0 HA PHE A 68 -0.292 -0.266 -4.347 1.00 0.30 H new ATOM 0 HB2 PHE A 68 -0.092 1.304 -2.468 1.00 0.30 H new ATOM 0 HB3 PHE A 68 1.568 0.810 -2.194 1.00 0.30 H new ATOM 0 HD1 PHE A 68 -0.343 1.783 -5.285 1.00 0.41 H new ATOM 0 HD2 PHE A 68 3.026 2.471 -2.782 1.00 0.37 H new ATOM 0 HE1 PHE A 68 0.448 3.515 -6.837 1.00 0.46 H new ATOM 0 HE2 PHE A 68 3.824 4.206 -4.328 1.00 0.44 H new ATOM 0 HZ PHE A 68 2.542 4.723 -6.367 1.00 0.48 H new ATOM 319 N SER A 69 1.829 -0.583 -5.655 1.00 0.32 N ATOM 320 CA SER A 69 2.959 -0.995 -6.464 1.00 0.32 C ATOM 321 C SER A 69 3.911 0.177 -6.646 1.00 0.36 C ATOM 322 O SER A 69 3.565 1.197 -7.247 1.00 0.44 O ATOM 323 CB SER A 69 2.476 -1.527 -7.820 1.00 0.42 C ATOM 324 OG SER A 69 3.563 -1.840 -8.676 1.00 1.38 O ATOM 0 H SER A 69 1.122 -0.047 -6.158 1.00 0.32 H new ATOM 0 HA SER A 69 3.492 -1.800 -5.958 1.00 0.32 H new ATOM 0 HB2 SER A 69 1.866 -2.417 -7.666 1.00 0.42 H new ATOM 0 HB3 SER A 69 1.839 -0.783 -8.297 1.00 0.42 H new ATOM 0 HG SER A 69 3.220 -2.177 -9.530 1.00 1.38 H new ATOM 330 N ILE A 70 5.110 0.024 -6.117 1.00 0.34 N ATOM 331 CA ILE A 70 6.097 1.080 -6.143 1.00 0.43 C ATOM 332 C ILE A 70 7.252 0.704 -7.054 1.00 0.45 C ATOM 333 O ILE A 70 7.978 -0.258 -6.790 1.00 0.43 O ATOM 334 CB ILE A 70 6.650 1.344 -4.725 1.00 0.48 C ATOM 335 CG1 ILE A 70 5.498 1.470 -3.724 1.00 0.52 C ATOM 336 CG2 ILE A 70 7.526 2.585 -4.713 1.00 0.64 C ATOM 337 CD1 ILE A 70 5.892 2.045 -2.385 1.00 0.51 C ATOM 0 H ILE A 70 5.424 -0.832 -5.660 1.00 0.34 H new ATOM 0 HA ILE A 70 5.611 1.981 -6.518 1.00 0.43 H new ATOM 0 HB ILE A 70 7.270 0.498 -4.427 1.00 0.48 H new ATOM 0 HG12 ILE A 70 4.721 2.098 -4.160 1.00 0.52 H new ATOM 0 HG13 ILE A 70 5.060 0.484 -3.567 1.00 0.52 H new ATOM 0 HG21 ILE A 70 7.905 2.753 -3.705 1.00 0.64 H new ATOM 0 HG22 ILE A 70 8.363 2.446 -5.397 1.00 0.64 H new ATOM 0 HG23 ILE A 70 6.939 3.448 -5.028 1.00 0.64 H new ATOM 0 HD11 ILE A 70 5.015 2.098 -1.740 1.00 0.51 H new ATOM 0 HD12 ILE A 70 6.645 1.407 -1.922 1.00 0.51 H new ATOM 0 HD13 ILE A 70 6.301 3.046 -2.525 1.00 0.51 H new ATOM 445 N TYR A 79 8.340 -2.703 -5.347 1.00 0.36 N ATOM 446 CA TYR A 79 8.024 -2.579 -3.940 1.00 0.35 C ATOM 447 C TYR A 79 6.521 -2.538 -3.769 1.00 0.32 C ATOM 448 O TYR A 79 5.860 -1.682 -4.333 1.00 0.43 O ATOM 449 CB TYR A 79 8.648 -1.296 -3.380 1.00 0.43 C ATOM 450 CG TYR A 79 10.158 -1.331 -3.320 1.00 0.54 C ATOM 451 CD1 TYR A 79 10.819 -2.380 -2.701 1.00 0.69 C ATOM 452 CD2 TYR A 79 10.917 -0.320 -3.886 1.00 0.75 C ATOM 453 CE1 TYR A 79 12.200 -2.419 -2.645 1.00 0.80 C ATOM 454 CE2 TYR A 79 12.297 -0.352 -3.835 1.00 0.89 C ATOM 455 CZ TYR A 79 12.933 -1.403 -3.214 1.00 0.83 C ATOM 456 OH TYR A 79 14.310 -1.434 -3.161 1.00 1.00 O ATOM 0 HA TYR A 79 8.428 -3.434 -3.398 1.00 0.35 H new ATOM 0 HB2 TYR A 79 8.337 -0.452 -3.996 1.00 0.43 H new ATOM 0 HB3 TYR A 79 8.257 -1.120 -2.378 1.00 0.43 H new ATOM 0 HD1 TYR A 79 10.246 -3.180 -2.255 1.00 0.69 H new ATOM 0 HD2 TYR A 79 10.422 0.506 -4.375 1.00 0.75 H new ATOM 0 HE1 TYR A 79 12.701 -3.242 -2.157 1.00 0.80 H new ATOM 0 HE2 TYR A 79 12.875 0.444 -4.281 1.00 0.89 H new ATOM 0 HH TYR A 79 14.673 -0.642 -3.611 1.00 1.00 H new ATOM 466 N LYS A 80 5.966 -3.457 -3.009 1.00 0.23 N ATOM 467 CA LYS A 80 4.528 -3.482 -2.840 1.00 0.21 C ATOM 468 C LYS A 80 4.167 -3.106 -1.418 1.00 0.19 C ATOM 469 O LYS A 80 4.759 -3.613 -0.471 1.00 0.20 O ATOM 470 CB LYS A 80 3.946 -4.854 -3.195 1.00 0.25 C ATOM 471 CG LYS A 80 4.459 -5.426 -4.507 1.00 0.29 C ATOM 472 CD LYS A 80 4.310 -4.447 -5.664 1.00 0.30 C ATOM 473 CE LYS A 80 3.209 -4.866 -6.620 1.00 0.48 C ATOM 474 NZ LYS A 80 3.424 -6.241 -7.154 1.00 0.80 N ATOM 0 H LYS A 80 6.476 -4.184 -2.507 1.00 0.23 H new ATOM 0 HA LYS A 80 4.094 -2.752 -3.524 1.00 0.21 H new ATOM 0 HB2 LYS A 80 4.177 -5.553 -2.391 1.00 0.25 H new ATOM 0 HB3 LYS A 80 2.860 -4.774 -3.246 1.00 0.25 H new ATOM 0 HG2 LYS A 80 5.509 -5.697 -4.396 1.00 0.29 H new ATOM 0 HG3 LYS A 80 3.916 -6.343 -4.738 1.00 0.29 H new ATOM 0 HD2 LYS A 80 4.093 -3.453 -5.273 1.00 0.30 H new ATOM 0 HD3 LYS A 80 5.254 -4.378 -6.205 1.00 0.30 H new ATOM 0 HE2 LYS A 80 2.248 -4.823 -6.107 1.00 0.48 H new ATOM 0 HE3 LYS A 80 3.160 -4.159 -7.448 1.00 0.48 H new ATOM 0 HZ1 LYS A 80 3.060 -6.297 -8.127 1.00 0.80 H new ATOM 0 HZ2 LYS A 80 4.441 -6.459 -7.152 1.00 0.80 H new ATOM 0 HZ3 LYS A 80 2.921 -6.928 -6.557 1.00 0.80 H new ATOM 488 N LEU A 81 3.202 -2.210 -1.279 1.00 0.20 N ATOM 489 CA LEU A 81 2.795 -1.709 0.028 1.00 0.18 C ATOM 490 C LEU A 81 1.426 -2.265 0.404 1.00 0.19 C ATOM 491 O LEU A 81 0.402 -1.651 0.114 1.00 0.20 O ATOM 492 CB LEU A 81 2.719 -0.182 -0.008 1.00 0.19 C ATOM 493 CG LEU A 81 3.011 0.550 1.307 1.00 0.19 C ATOM 494 CD1 LEU A 81 2.136 1.777 1.417 1.00 0.23 C ATOM 495 CD2 LEU A 81 2.803 -0.348 2.517 1.00 0.20 C ATOM 0 H LEU A 81 2.682 -1.811 -2.061 1.00 0.20 H new ATOM 0 HA LEU A 81 3.529 -2.028 0.768 1.00 0.18 H new ATOM 0 HB2 LEU A 81 3.421 0.177 -0.761 1.00 0.19 H new ATOM 0 HB3 LEU A 81 1.721 0.102 -0.342 1.00 0.19 H new ATOM 0 HG LEU A 81 4.060 0.846 1.295 1.00 0.19 H new ATOM 0 HD11 LEU A 81 2.348 2.293 2.354 1.00 0.23 H new ATOM 0 HD12 LEU A 81 2.340 2.445 0.580 1.00 0.23 H new ATOM 0 HD13 LEU A 81 1.088 1.479 1.396 1.00 0.23 H new ATOM 0 HD21 LEU A 81 3.021 0.211 3.427 1.00 0.20 H new ATOM 0 HD22 LEU A 81 1.769 -0.692 2.541 1.00 0.20 H new ATOM 0 HD23 LEU A 81 3.470 -1.208 2.451 1.00 0.20 H new ATOM 507 N PRO A 82 1.397 -3.424 1.057 1.00 0.22 N ATOM 508 CA PRO A 82 0.162 -4.060 1.519 1.00 0.23 C ATOM 509 C PRO A 82 -0.562 -3.242 2.575 1.00 0.20 C ATOM 510 O PRO A 82 -0.045 -3.020 3.669 1.00 0.19 O ATOM 511 CB PRO A 82 0.641 -5.371 2.124 1.00 0.28 C ATOM 512 CG PRO A 82 1.985 -5.591 1.541 1.00 0.31 C ATOM 513 CD PRO A 82 2.571 -4.229 1.381 1.00 0.27 C ATOM 0 HA PRO A 82 -0.553 -4.176 0.704 1.00 0.23 H new ATOM 0 HB2 PRO A 82 0.687 -5.311 3.211 1.00 0.28 H new ATOM 0 HB3 PRO A 82 -0.035 -6.190 1.878 1.00 0.28 H new ATOM 0 HG2 PRO A 82 2.601 -6.210 2.194 1.00 0.31 H new ATOM 0 HG3 PRO A 82 1.919 -6.106 0.583 1.00 0.31 H new ATOM 0 HD2 PRO A 82 3.060 -3.887 2.293 1.00 0.27 H new ATOM 0 HD3 PRO A 82 3.318 -4.198 0.588 1.00 0.27 H new ATOM 521 N TYR A 83 -1.763 -2.809 2.245 1.00 0.22 N ATOM 522 CA TYR A 83 -2.559 -2.019 3.159 1.00 0.21 C ATOM 523 C TYR A 83 -3.883 -2.706 3.472 1.00 0.21 C ATOM 524 O TYR A 83 -4.647 -3.046 2.569 1.00 0.22 O ATOM 525 CB TYR A 83 -2.811 -0.632 2.563 1.00 0.27 C ATOM 526 CG TYR A 83 -3.824 0.184 3.334 1.00 0.41 C ATOM 527 CD1 TYR A 83 -3.638 0.452 4.680 1.00 0.50 C ATOM 528 CD2 TYR A 83 -4.962 0.681 2.715 1.00 0.62 C ATOM 529 CE1 TYR A 83 -4.559 1.187 5.394 1.00 0.73 C ATOM 530 CE2 TYR A 83 -5.890 1.420 3.425 1.00 0.82 C ATOM 531 CZ TYR A 83 -5.683 1.670 4.765 1.00 0.86 C ATOM 532 OH TYR A 83 -6.604 2.404 5.476 1.00 1.10 O ATOM 0 H TYR A 83 -2.209 -2.993 1.346 1.00 0.22 H new ATOM 0 HA TYR A 83 -2.006 -1.915 4.093 1.00 0.21 H new ATOM 0 HB2 TYR A 83 -1.869 -0.085 2.526 1.00 0.27 H new ATOM 0 HB3 TYR A 83 -3.155 -0.745 1.535 1.00 0.27 H new ATOM 0 HD1 TYR A 83 -2.756 0.078 5.179 1.00 0.50 H new ATOM 0 HD2 TYR A 83 -5.125 0.488 1.665 1.00 0.62 H new ATOM 0 HE1 TYR A 83 -4.399 1.383 6.444 1.00 0.73 H new ATOM 0 HE2 TYR A 83 -6.773 1.800 2.932 1.00 0.82 H new ATOM 0 HH TYR A 83 -6.300 2.501 6.403 1.00 1.10 H new ATOM 542 N ASN A 84 -4.126 -2.923 4.758 1.00 0.27 N ATOM 543 CA ASN A 84 -5.429 -3.368 5.242 1.00 0.31 C ATOM 544 C ASN A 84 -6.197 -2.145 5.725 1.00 0.32 C ATOM 545 O ASN A 84 -5.639 -1.302 6.418 1.00 0.39 O ATOM 546 CB ASN A 84 -5.265 -4.377 6.382 1.00 0.44 C ATOM 547 CG ASN A 84 -6.582 -4.740 7.043 1.00 1.14 C ATOM 548 OD1 ASN A 84 -6.990 -4.118 8.024 1.00 1.98 O ATOM 549 ND2 ASN A 84 -7.266 -5.736 6.505 1.00 2.00 N ATOM 0 H ASN A 84 -3.430 -2.797 5.493 1.00 0.27 H new ATOM 0 HA ASN A 84 -5.975 -3.862 4.438 1.00 0.31 H new ATOM 0 HB2 ASN A 84 -4.797 -5.282 5.995 1.00 0.44 H new ATOM 0 HB3 ASN A 84 -4.590 -3.964 7.131 1.00 0.44 H new ATOM 0 HD21 ASN A 84 -8.164 -6.012 6.903 1.00 2.00 H new ATOM 0 HD22 ASN A 84 -6.896 -6.228 5.692 1.00 2.00 H new ATOM 556 N THR A 85 -7.472 -2.061 5.391 1.00 0.32 N ATOM 557 CA THR A 85 -8.212 -0.806 5.511 1.00 0.34 C ATOM 558 C THR A 85 -8.457 -0.366 6.958 1.00 0.35 C ATOM 559 O THR A 85 -8.968 0.727 7.203 1.00 0.40 O ATOM 560 CB THR A 85 -9.548 -0.874 4.745 1.00 0.37 C ATOM 561 OG1 THR A 85 -10.350 -1.973 5.207 1.00 0.38 O ATOM 562 CG2 THR A 85 -9.272 -1.038 3.263 1.00 0.41 C ATOM 0 H THR A 85 -8.021 -2.843 5.034 1.00 0.32 H new ATOM 0 HA THR A 85 -7.571 -0.048 5.061 1.00 0.34 H new ATOM 0 HB THR A 85 -10.096 0.052 4.922 1.00 0.37 H new ATOM 0 HG1 THR A 85 -11.193 -1.995 4.708 1.00 0.38 H new ATOM 0 HG21 THR A 85 -10.216 -1.086 2.720 1.00 0.41 H new ATOM 0 HG22 THR A 85 -8.691 -0.188 2.905 1.00 0.41 H new ATOM 0 HG23 THR A 85 -8.711 -1.957 3.097 1.00 0.41 H new ATOM 570 N SER A 86 -8.106 -1.211 7.910 1.00 0.33 N ATOM 571 CA SER A 86 -8.274 -0.877 9.318 1.00 0.37 C ATOM 572 C SER A 86 -7.008 -0.212 9.875 1.00 0.31 C ATOM 573 O SER A 86 -7.003 0.309 10.992 1.00 0.33 O ATOM 574 CB SER A 86 -8.613 -2.137 10.124 1.00 0.49 C ATOM 575 OG SER A 86 -9.150 -1.813 11.400 1.00 1.30 O ATOM 0 H SER A 86 -7.703 -2.132 7.738 1.00 0.33 H new ATOM 0 HA SER A 86 -9.098 -0.169 9.407 1.00 0.37 H new ATOM 0 HB2 SER A 86 -9.330 -2.742 9.570 1.00 0.49 H new ATOM 0 HB3 SER A 86 -7.715 -2.742 10.249 1.00 0.49 H new ATOM 0 HG SER A 86 -8.802 -0.944 11.690 1.00 1.30 H new ATOM 581 N ASP A 87 -5.948 -0.204 9.076 1.00 0.29 N ATOM 582 CA ASP A 87 -4.644 0.276 9.532 1.00 0.28 C ATOM 583 C ASP A 87 -4.429 1.738 9.124 1.00 0.20 C ATOM 584 O ASP A 87 -5.052 2.223 8.179 1.00 0.22 O ATOM 585 CB ASP A 87 -3.540 -0.611 8.955 1.00 0.38 C ATOM 586 CG ASP A 87 -2.336 -0.712 9.869 1.00 0.93 C ATOM 587 OD1 ASP A 87 -1.469 0.193 9.819 1.00 1.55 O ATOM 588 OD2 ASP A 87 -2.239 -1.688 10.640 1.00 1.37 O ATOM 0 H ASP A 87 -5.963 -0.524 8.108 1.00 0.29 H new ATOM 0 HA ASP A 87 -4.610 0.224 10.620 1.00 0.28 H new ATOM 0 HB2 ASP A 87 -3.939 -1.609 8.774 1.00 0.38 H new ATOM 0 HB3 ASP A 87 -3.226 -0.213 7.990 1.00 0.38 H new ATOM 593 N ASP A 88 -3.572 2.445 9.857 1.00 0.19 N ATOM 594 CA ASP A 88 -3.328 3.867 9.598 1.00 0.14 C ATOM 595 C ASP A 88 -2.226 4.052 8.568 1.00 0.12 C ATOM 596 O ASP A 88 -1.268 3.284 8.554 1.00 0.15 O ATOM 597 CB ASP A 88 -2.928 4.608 10.875 1.00 0.18 C ATOM 598 CG ASP A 88 -4.012 4.603 11.931 1.00 0.24 C ATOM 599 OD1 ASP A 88 -4.036 3.677 12.765 1.00 0.39 O ATOM 600 OD2 ASP A 88 -4.841 5.534 11.939 1.00 0.41 O ATOM 0 H ASP A 88 -3.035 2.060 10.634 1.00 0.19 H new ATOM 0 HA ASP A 88 -4.262 4.281 9.218 1.00 0.14 H new ATOM 0 HB2 ASP A 88 -2.028 4.151 11.286 1.00 0.18 H new ATOM 0 HB3 ASP A 88 -2.677 5.639 10.626 1.00 0.18 H new ATOM 605 N PRO A 89 -2.322 5.086 7.717 1.00 0.11 N ATOM 606 CA PRO A 89 -1.362 5.320 6.631 1.00 0.11 C ATOM 607 C PRO A 89 0.077 5.333 7.110 1.00 0.10 C ATOM 608 O PRO A 89 0.885 4.499 6.699 1.00 0.11 O ATOM 609 CB PRO A 89 -1.744 6.704 6.089 1.00 0.13 C ATOM 610 CG PRO A 89 -2.681 7.280 7.094 1.00 0.15 C ATOM 611 CD PRO A 89 -3.365 6.120 7.739 1.00 0.13 C ATOM 0 HA PRO A 89 -1.411 4.525 5.887 1.00 0.11 H new ATOM 0 HB2 PRO A 89 -0.863 7.334 5.967 1.00 0.13 H new ATOM 0 HB3 PRO A 89 -2.218 6.625 5.111 1.00 0.13 H new ATOM 0 HG2 PRO A 89 -2.143 7.874 7.832 1.00 0.15 H new ATOM 0 HG3 PRO A 89 -3.404 7.942 6.618 1.00 0.15 H new ATOM 0 HD2 PRO A 89 -3.686 6.351 8.755 1.00 0.13 H new ATOM 0 HD3 PRO A 89 -4.253 5.813 7.186 1.00 0.13 H new ATOM 619 N TRP A 90 0.382 6.268 7.992 1.00 0.12 N ATOM 620 CA TRP A 90 1.737 6.452 8.475 1.00 0.14 C ATOM 621 C TRP A 90 2.253 5.198 9.178 1.00 0.13 C ATOM 622 O TRP A 90 3.452 4.966 9.221 1.00 0.14 O ATOM 623 CB TRP A 90 1.818 7.681 9.392 1.00 0.19 C ATOM 624 CG TRP A 90 0.854 7.659 10.548 1.00 0.95 C ATOM 625 CD1 TRP A 90 -0.503 7.807 10.490 1.00 1.84 C ATOM 626 CD2 TRP A 90 1.181 7.510 11.934 1.00 1.69 C ATOM 627 NE1 TRP A 90 -1.040 7.732 11.753 1.00 2.31 N ATOM 628 CE2 TRP A 90 -0.027 7.555 12.657 1.00 2.19 C ATOM 629 CE3 TRP A 90 2.378 7.334 12.633 1.00 2.57 C ATOM 630 CZ2 TRP A 90 -0.068 7.436 14.044 1.00 2.98 C ATOM 631 CZ3 TRP A 90 2.334 7.215 14.008 1.00 3.51 C ATOM 632 CH2 TRP A 90 1.120 7.265 14.699 1.00 3.56 C ATOM 0 H TRP A 90 -0.297 6.916 8.391 1.00 0.12 H new ATOM 0 HA TRP A 90 2.383 6.627 7.615 1.00 0.14 H new ATOM 0 HB2 TRP A 90 2.833 7.762 9.782 1.00 0.19 H new ATOM 0 HB3 TRP A 90 1.633 8.576 8.797 1.00 0.19 H new ATOM 0 HD1 TRP A 90 -1.071 7.960 9.584 1.00 1.84 H new ATOM 0 HE1 TRP A 90 -2.032 7.798 11.980 1.00 2.31 H new ATOM 0 HE3 TRP A 90 3.321 7.292 12.107 1.00 2.57 H new ATOM 0 HZ2 TRP A 90 -1.003 7.477 14.582 1.00 2.98 H new ATOM 0 HZ3 TRP A 90 3.253 7.081 14.559 1.00 3.51 H new ATOM 0 HH2 TRP A 90 1.120 7.166 15.774 1.00 3.56 H new ATOM 643 N LEU A 91 1.345 4.388 9.713 1.00 0.13 N ATOM 644 CA LEU A 91 1.728 3.134 10.352 1.00 0.15 C ATOM 645 C LEU A 91 2.001 2.050 9.316 1.00 0.15 C ATOM 646 O LEU A 91 3.078 1.451 9.303 1.00 0.18 O ATOM 647 CB LEU A 91 0.641 2.664 11.318 1.00 0.17 C ATOM 648 CG LEU A 91 0.375 3.604 12.489 1.00 0.21 C ATOM 649 CD1 LEU A 91 -0.689 3.031 13.410 1.00 0.24 C ATOM 650 CD2 LEU A 91 1.662 3.857 13.247 1.00 0.33 C ATOM 0 H LEU A 91 0.343 4.576 9.717 1.00 0.13 H new ATOM 0 HA LEU A 91 2.645 3.317 10.912 1.00 0.15 H new ATOM 0 HB2 LEU A 91 -0.286 2.529 10.761 1.00 0.17 H new ATOM 0 HB3 LEU A 91 0.922 1.687 11.711 1.00 0.17 H new ATOM 0 HG LEU A 91 0.004 4.552 12.100 1.00 0.21 H new ATOM 0 HD11 LEU A 91 -0.862 3.718 14.238 1.00 0.24 H new ATOM 0 HD12 LEU A 91 -1.616 2.893 12.853 1.00 0.24 H new ATOM 0 HD13 LEU A 91 -0.353 2.070 13.800 1.00 0.24 H new ATOM 0 HD21 LEU A 91 1.466 4.529 14.082 1.00 0.33 H new ATOM 0 HD22 LEU A 91 2.053 2.913 13.625 1.00 0.33 H new ATOM 0 HD23 LEU A 91 2.394 4.312 12.580 1.00 0.33 H new ATOM 662 N THR A 92 1.015 1.808 8.451 1.00 0.14 N ATOM 663 CA THR A 92 1.127 0.818 7.383 1.00 0.16 C ATOM 664 C THR A 92 2.366 1.079 6.537 1.00 0.14 C ATOM 665 O THR A 92 3.133 0.165 6.222 1.00 0.15 O ATOM 666 CB THR A 92 -0.118 0.866 6.471 1.00 0.17 C ATOM 667 OG1 THR A 92 -1.310 0.688 7.239 1.00 0.25 O ATOM 668 CG2 THR A 92 -0.052 -0.194 5.385 1.00 0.20 C ATOM 0 H THR A 92 0.118 2.293 8.472 1.00 0.14 H new ATOM 0 HA THR A 92 1.205 -0.165 7.847 1.00 0.16 H new ATOM 0 HB THR A 92 -0.136 1.847 5.996 1.00 0.17 H new ATOM 0 HG1 THR A 92 -1.090 0.707 8.194 1.00 0.25 H new ATOM 0 HG21 THR A 92 -0.944 -0.132 4.761 1.00 0.20 H new ATOM 0 HG22 THR A 92 0.833 -0.030 4.770 1.00 0.20 H new ATOM 0 HG23 THR A 92 0.002 -1.182 5.843 1.00 0.20 H new ATOM 676 N ALA A 93 2.568 2.344 6.205 1.00 0.12 N ATOM 677 CA ALA A 93 3.664 2.755 5.362 1.00 0.12 C ATOM 678 C ALA A 93 4.990 2.618 6.089 1.00 0.11 C ATOM 679 O ALA A 93 5.979 2.168 5.514 1.00 0.11 O ATOM 680 CB ALA A 93 3.442 4.187 4.930 1.00 0.12 C ATOM 0 H ALA A 93 1.972 3.111 6.516 1.00 0.12 H new ATOM 0 HA ALA A 93 3.702 2.110 4.484 1.00 0.12 H new ATOM 0 HB1 ALA A 93 4.266 4.506 4.292 1.00 0.12 H new ATOM 0 HB2 ALA A 93 2.506 4.259 4.377 1.00 0.12 H new ATOM 0 HB3 ALA A 93 3.394 4.829 5.809 1.00 0.12 H new ATOM 686 N TYR A 94 4.996 2.989 7.363 1.00 0.11 N ATOM 687 CA TYR A 94 6.197 2.926 8.178 1.00 0.12 C ATOM 688 C TYR A 94 6.630 1.475 8.335 1.00 0.15 C ATOM 689 O TYR A 94 7.813 1.150 8.236 1.00 0.15 O ATOM 690 CB TYR A 94 5.917 3.540 9.547 1.00 0.15 C ATOM 691 CG TYR A 94 7.154 3.969 10.300 1.00 0.19 C ATOM 692 CD1 TYR A 94 7.982 3.034 10.904 1.00 0.23 C ATOM 693 CD2 TYR A 94 7.485 5.310 10.412 1.00 0.20 C ATOM 694 CE1 TYR A 94 9.111 3.424 11.599 1.00 0.28 C ATOM 695 CE2 TYR A 94 8.612 5.711 11.103 1.00 0.26 C ATOM 696 CZ TYR A 94 9.421 4.765 11.694 1.00 0.30 C ATOM 697 OH TYR A 94 10.544 5.163 12.386 1.00 0.36 O ATOM 0 H TYR A 94 4.174 3.339 7.855 1.00 0.11 H new ATOM 0 HA TYR A 94 6.997 3.486 7.694 1.00 0.12 H new ATOM 0 HB2 TYR A 94 5.266 4.405 9.418 1.00 0.15 H new ATOM 0 HB3 TYR A 94 5.370 2.817 10.152 1.00 0.15 H new ATOM 0 HD1 TYR A 94 7.740 1.984 10.830 1.00 0.23 H new ATOM 0 HD2 TYR A 94 6.852 6.054 9.952 1.00 0.20 H new ATOM 0 HE1 TYR A 94 9.746 2.685 12.064 1.00 0.28 H new ATOM 0 HE2 TYR A 94 8.858 6.760 11.180 1.00 0.26 H new ATOM 0 HH TYR A 94 10.618 6.140 12.356 1.00 0.36 H new ATOM 707 N ASN A 95 5.646 0.609 8.568 1.00 0.17 N ATOM 708 CA ASN A 95 5.887 -0.820 8.720 1.00 0.21 C ATOM 709 C ASN A 95 6.569 -1.386 7.479 1.00 0.20 C ATOM 710 O ASN A 95 7.589 -2.063 7.583 1.00 0.22 O ATOM 711 CB ASN A 95 4.570 -1.561 8.977 1.00 0.27 C ATOM 712 CG ASN A 95 4.770 -3.048 9.227 1.00 1.06 C ATOM 713 OD1 ASN A 95 5.856 -3.406 9.902 1.00 1.64 O flip ATOM 714 ND2 ASN A 95 3.937 -3.868 8.841 1.00 1.91 N flip ATOM 0 H ASN A 95 4.666 0.878 8.656 1.00 0.17 H new ATOM 0 HA ASN A 95 6.546 -0.964 9.576 1.00 0.21 H new ATOM 0 HB2 ASN A 95 4.070 -1.116 9.838 1.00 0.27 H new ATOM 0 HB3 ASN A 95 3.910 -1.427 8.120 1.00 0.27 H new ATOM 0 HD21 ASN A 95 3.115 -3.555 8.325 1.00 1.91 H new ATOM 0 HD22 ASN A 95 4.069 -4.860 9.037 1.00 1.91 H new ATOM 721 N PHE A 96 6.007 -1.094 6.307 1.00 0.18 N ATOM 722 CA PHE A 96 6.594 -1.531 5.043 1.00 0.18 C ATOM 723 C PHE A 96 7.965 -0.909 4.833 1.00 0.15 C ATOM 724 O PHE A 96 8.907 -1.585 4.413 1.00 0.17 O ATOM 725 CB PHE A 96 5.676 -1.179 3.868 1.00 0.18 C ATOM 726 CG PHE A 96 6.326 -1.361 2.523 1.00 0.20 C ATOM 727 CD1 PHE A 96 6.716 -2.621 2.093 1.00 0.24 C ATOM 728 CD2 PHE A 96 6.555 -0.272 1.691 1.00 0.20 C ATOM 729 CE1 PHE A 96 7.320 -2.793 0.864 1.00 0.29 C ATOM 730 CE2 PHE A 96 7.159 -0.441 0.460 1.00 0.25 C ATOM 731 CZ PHE A 96 7.540 -1.702 0.046 1.00 0.29 C ATOM 0 H PHE A 96 5.146 -0.557 6.207 1.00 0.18 H new ATOM 0 HA PHE A 96 6.708 -2.614 5.089 1.00 0.18 H new ATOM 0 HB2 PHE A 96 4.781 -1.800 3.917 1.00 0.18 H new ATOM 0 HB3 PHE A 96 5.351 -0.143 3.969 1.00 0.18 H new ATOM 0 HD1 PHE A 96 6.545 -3.478 2.728 1.00 0.24 H new ATOM 0 HD2 PHE A 96 6.258 0.716 2.010 1.00 0.20 H new ATOM 0 HE1 PHE A 96 7.620 -3.779 0.542 1.00 0.29 H new ATOM 0 HE2 PHE A 96 7.333 0.413 -0.178 1.00 0.25 H new ATOM 0 HZ PHE A 96 8.010 -1.835 -0.917 1.00 0.29 H new ATOM 741 N LEU A 97 8.073 0.372 5.140 1.00 0.12 N ATOM 742 CA LEU A 97 9.304 1.111 4.929 1.00 0.12 C ATOM 743 C LEU A 97 10.468 0.471 5.679 1.00 0.14 C ATOM 744 O LEU A 97 11.512 0.195 5.094 1.00 0.20 O ATOM 745 CB LEU A 97 9.118 2.558 5.369 1.00 0.10 C ATOM 746 CG LEU A 97 9.607 3.591 4.364 1.00 0.10 C ATOM 747 CD1 LEU A 97 8.806 3.479 3.078 1.00 0.13 C ATOM 748 CD2 LEU A 97 9.488 4.986 4.942 1.00 0.10 C ATOM 0 H LEU A 97 7.315 0.925 5.540 1.00 0.12 H new ATOM 0 HA LEU A 97 9.542 1.087 3.866 1.00 0.12 H new ATOM 0 HB2 LEU A 97 8.060 2.732 5.564 1.00 0.10 H new ATOM 0 HB3 LEU A 97 9.645 2.709 6.311 1.00 0.10 H new ATOM 0 HG LEU A 97 10.657 3.400 4.143 1.00 0.10 H new ATOM 0 HD11 LEU A 97 9.161 4.221 2.363 1.00 0.13 H new ATOM 0 HD12 LEU A 97 8.930 2.481 2.658 1.00 0.13 H new ATOM 0 HD13 LEU A 97 7.751 3.654 3.290 1.00 0.13 H new ATOM 0 HD21 LEU A 97 9.842 5.714 4.212 1.00 0.10 H new ATOM 0 HD22 LEU A 97 8.445 5.192 5.184 1.00 0.10 H new ATOM 0 HD23 LEU A 97 10.091 5.058 5.847 1.00 0.10 H new ATOM 760 N GLN A 98 10.284 0.216 6.963 1.00 0.19 N ATOM 761 CA GLN A 98 11.337 -0.388 7.769 1.00 0.26 C ATOM 762 C GLN A 98 11.504 -1.869 7.424 1.00 0.27 C ATOM 763 O GLN A 98 12.582 -2.438 7.594 1.00 0.33 O ATOM 764 CB GLN A 98 11.044 -0.215 9.261 1.00 0.34 C ATOM 765 CG GLN A 98 9.768 -0.898 9.710 1.00 1.08 C ATOM 766 CD GLN A 98 9.452 -0.659 11.174 1.00 1.95 C ATOM 767 OE1 GLN A 98 8.288 -0.648 11.575 1.00 2.43 O ATOM 768 NE2 GLN A 98 10.483 -0.455 11.979 1.00 2.80 N ATOM 0 H GLN A 98 9.422 0.415 7.470 1.00 0.19 H new ATOM 0 HA GLN A 98 12.272 0.124 7.541 1.00 0.26 H new ATOM 0 HB2 GLN A 98 11.881 -0.612 9.836 1.00 0.34 H new ATOM 0 HB3 GLN A 98 10.977 0.849 9.489 1.00 0.34 H new ATOM 0 HG2 GLN A 98 8.937 -0.540 9.102 1.00 1.08 H new ATOM 0 HG3 GLN A 98 9.854 -1.970 9.533 1.00 1.08 H new ATOM 0 HE21 GLN A 98 11.432 -0.472 11.606 1.00 2.80 H new ATOM 0 HE22 GLN A 98 10.328 -0.280 12.972 1.00 2.80 H new ATOM 777 N LYS A 99 10.434 -2.480 6.924 1.00 0.27 N ATOM 778 CA LYS A 99 10.442 -3.895 6.570 1.00 0.31 C ATOM 779 C LYS A 99 11.302 -4.140 5.340 1.00 0.30 C ATOM 780 O LYS A 99 12.094 -5.079 5.300 1.00 0.35 O ATOM 781 CB LYS A 99 9.001 -4.364 6.313 1.00 0.34 C ATOM 782 CG LYS A 99 8.849 -5.814 5.849 1.00 0.42 C ATOM 783 CD LYS A 99 9.131 -5.972 4.362 1.00 0.47 C ATOM 784 CE LYS A 99 8.901 -7.395 3.894 1.00 0.79 C ATOM 785 NZ LYS A 99 9.398 -7.614 2.510 1.00 1.30 N ATOM 0 H LYS A 99 9.544 -2.012 6.754 1.00 0.27 H new ATOM 0 HA LYS A 99 10.868 -4.463 7.397 1.00 0.31 H new ATOM 0 HB2 LYS A 99 8.427 -4.233 7.230 1.00 0.34 H new ATOM 0 HB3 LYS A 99 8.555 -3.713 5.562 1.00 0.34 H new ATOM 0 HG2 LYS A 99 9.530 -6.449 6.416 1.00 0.42 H new ATOM 0 HG3 LYS A 99 7.838 -6.159 6.064 1.00 0.42 H new ATOM 0 HD2 LYS A 99 8.490 -5.295 3.797 1.00 0.47 H new ATOM 0 HD3 LYS A 99 10.161 -5.683 4.155 1.00 0.47 H new ATOM 0 HE2 LYS A 99 9.402 -8.085 4.573 1.00 0.79 H new ATOM 0 HE3 LYS A 99 7.836 -7.623 3.937 1.00 0.79 H new ATOM 0 HZ1 LYS A 99 8.667 -8.098 1.951 1.00 1.30 H new ATOM 0 HZ2 LYS A 99 9.619 -6.697 2.071 1.00 1.30 H new ATOM 0 HZ3 LYS A 99 10.257 -8.200 2.538 1.00 1.30 H new ATOM 799 N ASN A 100 11.154 -3.288 4.338 1.00 0.26 N ATOM 800 CA ASN A 100 11.847 -3.491 3.076 1.00 0.29 C ATOM 801 C ASN A 100 13.075 -2.601 3.001 1.00 0.28 C ATOM 802 O ASN A 100 13.724 -2.498 1.958 1.00 0.36 O ATOM 803 CB ASN A 100 10.917 -3.209 1.894 1.00 0.33 C ATOM 804 CG ASN A 100 10.936 -4.327 0.869 1.00 0.52 C ATOM 805 OD1 ASN A 100 10.125 -5.254 0.928 1.00 1.13 O ATOM 806 ND2 ASN A 100 11.872 -4.264 -0.063 1.00 1.10 N ATOM 0 H ASN A 100 10.565 -2.456 4.373 1.00 0.26 H new ATOM 0 HA ASN A 100 12.163 -4.533 3.023 1.00 0.29 H new ATOM 0 HB2 ASN A 100 9.899 -3.071 2.260 1.00 0.33 H new ATOM 0 HB3 ASN A 100 11.213 -2.275 1.416 1.00 0.33 H new ATOM 0 HD21 ASN A 100 11.941 -4.999 -0.767 1.00 1.10 H new ATOM 0 HD22 ASN A 100 12.525 -3.480 -0.078 1.00 1.10 H new ATOM 813 N ASP A 101 13.372 -1.959 4.133 1.00 0.25 N ATOM 814 CA ASP A 101 14.527 -1.072 4.268 1.00 0.27 C ATOM 815 C ASP A 101 14.468 0.082 3.274 1.00 0.24 C ATOM 816 O ASP A 101 15.412 0.315 2.526 1.00 0.28 O ATOM 817 CB ASP A 101 15.841 -1.842 4.093 1.00 0.38 C ATOM 818 CG ASP A 101 16.198 -2.672 5.305 1.00 1.09 C ATOM 819 OD1 ASP A 101 16.774 -2.119 6.268 1.00 1.17 O ATOM 820 OD2 ASP A 101 15.890 -3.883 5.315 1.00 2.01 O ATOM 0 H ASP A 101 12.816 -2.041 4.984 1.00 0.25 H new ATOM 0 HA ASP A 101 14.493 -0.659 5.276 1.00 0.27 H new ATOM 0 HB2 ASP A 101 15.762 -2.493 3.222 1.00 0.38 H new ATOM 0 HB3 ASP A 101 16.647 -1.136 3.891 1.00 0.38 H new ATOM 825 N LEU A 102 13.360 0.809 3.280 1.00 0.20 N ATOM 826 CA LEU A 102 13.208 1.963 2.405 1.00 0.20 C ATOM 827 C LEU A 102 13.512 3.229 3.185 1.00 0.19 C ATOM 828 O LEU A 102 13.533 3.227 4.416 1.00 0.22 O ATOM 829 CB LEU A 102 11.787 2.076 1.828 1.00 0.19 C ATOM 830 CG LEU A 102 11.261 0.895 1.003 1.00 0.24 C ATOM 831 CD1 LEU A 102 12.386 0.030 0.475 1.00 0.26 C ATOM 832 CD2 LEU A 102 10.291 0.082 1.827 1.00 0.23 C ATOM 0 H LEU A 102 12.556 0.621 3.879 1.00 0.20 H new ATOM 0 HA LEU A 102 13.903 1.834 1.575 1.00 0.20 H new ATOM 0 HB2 LEU A 102 11.099 2.239 2.658 1.00 0.19 H new ATOM 0 HB3 LEU A 102 11.748 2.967 1.202 1.00 0.19 H new ATOM 0 HG LEU A 102 10.737 1.296 0.135 1.00 0.24 H new ATOM 0 HD11 LEU A 102 11.970 -0.795 -0.104 1.00 0.26 H new ATOM 0 HD12 LEU A 102 13.037 0.629 -0.162 1.00 0.26 H new ATOM 0 HD13 LEU A 102 12.962 -0.367 1.311 1.00 0.26 H new ATOM 0 HD21 LEU A 102 9.922 -0.755 1.234 1.00 0.23 H new ATOM 0 HD22 LEU A 102 10.797 -0.298 2.715 1.00 0.23 H new ATOM 0 HD23 LEU A 102 9.453 0.711 2.128 1.00 0.23 H new ATOM 844 N ASN A 103 13.758 4.299 2.458 1.00 0.20 N ATOM 845 CA ASN A 103 14.036 5.597 3.054 1.00 0.21 C ATOM 846 C ASN A 103 12.755 6.179 3.634 1.00 0.18 C ATOM 847 O ASN A 103 11.713 6.173 2.981 1.00 0.16 O ATOM 848 CB ASN A 103 14.593 6.533 1.979 1.00 0.26 C ATOM 849 CG ASN A 103 15.342 7.738 2.521 1.00 0.35 C ATOM 850 OD1 ASN A 103 14.984 8.310 3.547 1.00 0.87 O ATOM 851 ND2 ASN A 103 16.392 8.135 1.823 1.00 0.88 N ATOM 0 H ASN A 103 13.772 4.298 1.438 1.00 0.20 H new ATOM 0 HA ASN A 103 14.768 5.485 3.854 1.00 0.21 H new ATOM 0 HB2 ASN A 103 15.262 5.966 1.332 1.00 0.26 H new ATOM 0 HB3 ASN A 103 13.769 6.883 1.357 1.00 0.26 H new ATOM 0 HD21 ASN A 103 16.935 8.941 2.132 1.00 0.88 H new ATOM 0 HD22 ASN A 103 16.660 7.635 0.975 1.00 0.88 H new ATOM 858 N PRO A 104 12.824 6.681 4.877 1.00 0.21 N ATOM 859 CA PRO A 104 11.694 7.322 5.567 1.00 0.21 C ATOM 860 C PRO A 104 11.096 8.467 4.754 1.00 0.22 C ATOM 861 O PRO A 104 9.982 8.920 5.019 1.00 0.23 O ATOM 862 CB PRO A 104 12.320 7.831 6.869 1.00 0.28 C ATOM 863 CG PRO A 104 13.491 6.934 7.090 1.00 0.32 C ATOM 864 CD PRO A 104 14.027 6.642 5.719 1.00 0.28 C ATOM 0 HA PRO A 104 10.862 6.637 5.728 1.00 0.21 H new ATOM 0 HB2 PRO A 104 12.628 8.873 6.782 1.00 0.28 H new ATOM 0 HB3 PRO A 104 11.614 7.776 7.698 1.00 0.28 H new ATOM 0 HG2 PRO A 104 14.244 7.416 7.713 1.00 0.32 H new ATOM 0 HG3 PRO A 104 13.194 6.018 7.600 1.00 0.32 H new ATOM 0 HD2 PRO A 104 14.762 7.384 5.407 1.00 0.28 H new ATOM 0 HD3 PRO A 104 14.518 5.670 5.676 1.00 0.28 H new ATOM 872 N MET A 105 11.846 8.917 3.756 1.00 0.24 N ATOM 873 CA MET A 105 11.383 9.926 2.813 1.00 0.29 C ATOM 874 C MET A 105 10.173 9.419 2.023 1.00 0.26 C ATOM 875 O MET A 105 9.377 10.201 1.510 1.00 0.34 O ATOM 876 CB MET A 105 12.519 10.268 1.851 1.00 0.35 C ATOM 877 CG MET A 105 12.180 11.354 0.843 1.00 0.44 C ATOM 878 SD MET A 105 13.480 11.581 -0.384 1.00 0.92 S ATOM 879 CE MET A 105 14.860 12.059 0.655 1.00 2.08 C ATOM 0 H MET A 105 12.796 8.591 3.578 1.00 0.24 H new ATOM 0 HA MET A 105 11.081 10.815 3.367 1.00 0.29 H new ATOM 0 HB2 MET A 105 13.387 10.584 2.430 1.00 0.35 H new ATOM 0 HB3 MET A 105 12.807 9.365 1.312 1.00 0.35 H new ATOM 0 HG2 MET A 105 11.248 11.100 0.338 1.00 0.44 H new ATOM 0 HG3 MET A 105 12.012 12.294 1.368 1.00 0.44 H new ATOM 0 HE1 MET A 105 15.642 12.503 0.039 1.00 2.08 H new ATOM 0 HE2 MET A 105 14.524 12.786 1.395 1.00 2.08 H new ATOM 0 HE3 MET A 105 15.254 11.179 1.164 1.00 2.08 H new ATOM 889 N PHE A 106 10.036 8.099 1.945 1.00 0.20 N ATOM 890 CA PHE A 106 8.972 7.485 1.163 1.00 0.19 C ATOM 891 C PHE A 106 7.686 7.401 1.965 1.00 0.16 C ATOM 892 O PHE A 106 6.606 7.261 1.398 1.00 0.17 O ATOM 893 CB PHE A 106 9.374 6.079 0.716 1.00 0.19 C ATOM 894 CG PHE A 106 10.435 6.046 -0.344 1.00 0.24 C ATOM 895 CD1 PHE A 106 10.177 6.534 -1.615 1.00 0.31 C ATOM 896 CD2 PHE A 106 11.695 5.527 -0.071 1.00 0.24 C ATOM 897 CE1 PHE A 106 11.148 6.502 -2.596 1.00 0.37 C ATOM 898 CE2 PHE A 106 12.668 5.494 -1.050 1.00 0.31 C ATOM 899 CZ PHE A 106 12.396 5.984 -2.313 1.00 0.36 C ATOM 0 H PHE A 106 10.650 7.434 2.415 1.00 0.20 H new ATOM 0 HA PHE A 106 8.806 8.112 0.287 1.00 0.19 H new ATOM 0 HB2 PHE A 106 9.727 5.522 1.584 1.00 0.19 H new ATOM 0 HB3 PHE A 106 8.489 5.562 0.344 1.00 0.19 H new ATOM 0 HD1 PHE A 106 9.204 6.945 -1.841 1.00 0.31 H new ATOM 0 HD2 PHE A 106 11.915 5.146 0.915 1.00 0.24 H new ATOM 0 HE1 PHE A 106 10.932 6.882 -3.584 1.00 0.37 H new ATOM 0 HE2 PHE A 106 13.643 5.085 -0.828 1.00 0.31 H new ATOM 0 HZ PHE A 106 13.158 5.962 -3.078 1.00 0.36 H new ATOM 909 N LEU A 107 7.821 7.521 3.282 1.00 0.14 N ATOM 910 CA LEU A 107 6.722 7.293 4.220 1.00 0.12 C ATOM 911 C LEU A 107 5.492 8.127 3.883 1.00 0.13 C ATOM 912 O LEU A 107 4.368 7.633 3.956 1.00 0.14 O ATOM 913 CB LEU A 107 7.204 7.584 5.646 1.00 0.13 C ATOM 914 CG LEU A 107 6.146 7.556 6.745 1.00 0.13 C ATOM 915 CD1 LEU A 107 5.421 6.231 6.742 1.00 0.12 C ATOM 916 CD2 LEU A 107 6.798 7.772 8.094 1.00 0.15 C ATOM 0 H LEU A 107 8.699 7.780 3.733 1.00 0.14 H new ATOM 0 HA LEU A 107 6.420 6.249 4.141 1.00 0.12 H new ATOM 0 HB2 LEU A 107 7.977 6.858 5.899 1.00 0.13 H new ATOM 0 HB3 LEU A 107 7.675 8.567 5.652 1.00 0.13 H new ATOM 0 HG LEU A 107 5.428 8.354 6.557 1.00 0.13 H new ATOM 0 HD11 LEU A 107 4.669 6.226 7.531 1.00 0.12 H new ATOM 0 HD12 LEU A 107 4.935 6.084 5.777 1.00 0.12 H new ATOM 0 HD13 LEU A 107 6.135 5.425 6.915 1.00 0.12 H new ATOM 0 HD21 LEU A 107 6.037 7.751 8.874 1.00 0.15 H new ATOM 0 HD22 LEU A 107 7.527 6.982 8.277 1.00 0.15 H new ATOM 0 HD23 LEU A 107 7.301 8.739 8.104 1.00 0.15 H new ATOM 928 N ASP A 108 5.698 9.370 3.490 1.00 0.17 N ATOM 929 CA ASP A 108 4.580 10.240 3.157 1.00 0.19 C ATOM 930 C ASP A 108 3.868 9.744 1.900 1.00 0.17 C ATOM 931 O ASP A 108 2.650 9.590 1.890 1.00 0.18 O ATOM 932 CB ASP A 108 5.065 11.679 2.958 1.00 0.28 C ATOM 933 CG ASP A 108 3.934 12.640 2.645 1.00 0.94 C ATOM 934 OD1 ASP A 108 3.342 13.201 3.595 1.00 0.96 O ATOM 935 OD2 ASP A 108 3.644 12.857 1.450 1.00 1.63 O ATOM 0 H ASP A 108 6.618 9.799 3.393 1.00 0.17 H new ATOM 0 HA ASP A 108 3.872 10.221 3.985 1.00 0.19 H new ATOM 0 HB2 ASP A 108 5.581 12.012 3.859 1.00 0.28 H new ATOM 0 HB3 ASP A 108 5.792 11.704 2.147 1.00 0.28 H new ATOM 940 N GLN A 109 4.643 9.459 0.856 1.00 0.20 N ATOM 941 CA GLN A 109 4.098 9.018 -0.420 1.00 0.20 C ATOM 942 C GLN A 109 3.236 7.765 -0.260 1.00 0.17 C ATOM 943 O GLN A 109 2.089 7.727 -0.714 1.00 0.19 O ATOM 944 CB GLN A 109 5.237 8.758 -1.410 1.00 0.26 C ATOM 945 CG GLN A 109 4.841 7.863 -2.569 1.00 0.43 C ATOM 946 CD GLN A 109 5.950 7.683 -3.582 1.00 0.47 C ATOM 947 OE1 GLN A 109 6.078 8.460 -4.527 1.00 0.86 O ATOM 948 NE2 GLN A 109 6.759 6.654 -3.399 1.00 0.53 N ATOM 0 H GLN A 109 5.661 9.528 0.873 1.00 0.20 H new ATOM 0 HA GLN A 109 3.457 9.811 -0.806 1.00 0.20 H new ATOM 0 HB2 GLN A 109 5.591 9.711 -1.802 1.00 0.26 H new ATOM 0 HB3 GLN A 109 6.072 8.302 -0.879 1.00 0.26 H new ATOM 0 HG2 GLN A 109 4.547 6.887 -2.183 1.00 0.43 H new ATOM 0 HG3 GLN A 109 3.968 8.286 -3.066 1.00 0.43 H new ATOM 0 HE21 GLN A 109 6.621 6.032 -2.603 1.00 0.53 H new ATOM 0 HE22 GLN A 109 7.522 6.482 -4.054 1.00 0.53 H new ATOM 957 N VAL A 110 3.791 6.753 0.396 1.00 0.14 N ATOM 958 CA VAL A 110 3.094 5.492 0.584 1.00 0.14 C ATOM 959 C VAL A 110 1.845 5.672 1.444 1.00 0.13 C ATOM 960 O VAL A 110 0.776 5.152 1.118 1.00 0.15 O ATOM 961 CB VAL A 110 4.019 4.421 1.212 1.00 0.13 C ATOM 962 CG1 VAL A 110 4.866 3.760 0.154 1.00 0.16 C ATOM 963 CG2 VAL A 110 4.935 5.022 2.252 1.00 0.14 C ATOM 0 H VAL A 110 4.724 6.784 0.807 1.00 0.14 H new ATOM 0 HA VAL A 110 2.789 5.146 -0.404 1.00 0.14 H new ATOM 0 HB VAL A 110 3.372 3.683 1.687 1.00 0.13 H new ATOM 0 HG11 VAL A 110 5.508 3.011 0.617 1.00 0.16 H new ATOM 0 HG12 VAL A 110 4.220 3.280 -0.581 1.00 0.16 H new ATOM 0 HG13 VAL A 110 5.483 4.511 -0.340 1.00 0.16 H new ATOM 0 HG21 VAL A 110 5.570 4.242 2.672 1.00 0.14 H new ATOM 0 HG22 VAL A 110 5.558 5.787 1.789 1.00 0.14 H new ATOM 0 HG23 VAL A 110 4.339 5.471 3.046 1.00 0.14 H new ATOM 973 N ALA A 111 1.982 6.438 2.518 1.00 0.11 N ATOM 974 CA ALA A 111 0.878 6.678 3.445 1.00 0.10 C ATOM 975 C ALA A 111 -0.262 7.436 2.776 1.00 0.10 C ATOM 976 O ALA A 111 -1.433 7.122 2.986 1.00 0.10 O ATOM 977 CB ALA A 111 1.369 7.436 4.665 1.00 0.10 C ATOM 0 H ALA A 111 2.851 6.907 2.772 1.00 0.11 H new ATOM 0 HA ALA A 111 0.493 5.708 3.759 1.00 0.10 H new ATOM 0 HB1 ALA A 111 0.536 7.608 5.346 1.00 0.10 H new ATOM 0 HB2 ALA A 111 2.138 6.852 5.171 1.00 0.10 H new ATOM 0 HB3 ALA A 111 1.787 8.394 4.355 1.00 0.10 H new ATOM 983 N LYS A 112 0.079 8.427 1.969 1.00 0.13 N ATOM 984 CA LYS A 112 -0.924 9.232 1.296 1.00 0.16 C ATOM 985 C LYS A 112 -1.661 8.425 0.234 1.00 0.17 C ATOM 986 O LYS A 112 -2.833 8.680 -0.036 1.00 0.20 O ATOM 987 CB LYS A 112 -0.275 10.478 0.700 1.00 0.20 C ATOM 988 CG LYS A 112 0.275 11.410 1.766 1.00 0.32 C ATOM 989 CD LYS A 112 -0.828 12.115 2.526 1.00 0.56 C ATOM 990 CE LYS A 112 -1.434 13.234 1.708 1.00 0.97 C ATOM 991 NZ LYS A 112 -0.419 14.261 1.347 1.00 1.37 N ATOM 0 H LYS A 112 1.042 8.692 1.765 1.00 0.13 H new ATOM 0 HA LYS A 112 -1.667 9.546 2.029 1.00 0.16 H new ATOM 0 HB2 LYS A 112 0.532 10.179 0.031 1.00 0.20 H new ATOM 0 HB3 LYS A 112 -1.008 11.013 0.096 1.00 0.20 H new ATOM 0 HG2 LYS A 112 0.889 10.841 2.464 1.00 0.32 H new ATOM 0 HG3 LYS A 112 0.925 12.151 1.300 1.00 0.32 H new ATOM 0 HD2 LYS A 112 -1.603 11.397 2.794 1.00 0.56 H new ATOM 0 HD3 LYS A 112 -0.430 12.518 3.458 1.00 0.56 H new ATOM 0 HE2 LYS A 112 -1.876 12.824 0.800 1.00 0.97 H new ATOM 0 HE3 LYS A 112 -2.241 13.702 2.272 1.00 0.97 H new ATOM 0 HZ1 LYS A 112 -0.893 15.168 1.163 1.00 1.37 H new ATOM 0 HZ2 LYS A 112 0.254 14.375 2.132 1.00 1.37 H new ATOM 0 HZ3 LYS A 112 0.093 13.958 0.494 1.00 1.37 H new ATOM 1005 N PHE A 113 -0.989 7.441 -0.359 1.00 0.19 N ATOM 1006 CA PHE A 113 -1.664 6.539 -1.285 1.00 0.21 C ATOM 1007 C PHE A 113 -2.600 5.623 -0.505 1.00 0.20 C ATOM 1008 O PHE A 113 -3.722 5.355 -0.933 1.00 0.23 O ATOM 1009 CB PHE A 113 -0.673 5.708 -2.100 1.00 0.25 C ATOM 1010 CG PHE A 113 -1.308 5.124 -3.332 1.00 0.32 C ATOM 1011 CD1 PHE A 113 -2.072 3.976 -3.250 1.00 0.35 C ATOM 1012 CD2 PHE A 113 -1.158 5.736 -4.567 1.00 0.37 C ATOM 1013 CE1 PHE A 113 -2.678 3.443 -4.371 1.00 0.43 C ATOM 1014 CE2 PHE A 113 -1.760 5.208 -5.695 1.00 0.45 C ATOM 1015 CZ PHE A 113 -2.520 4.061 -5.596 1.00 0.47 C ATOM 0 H PHE A 113 0.003 7.251 -0.218 1.00 0.19 H new ATOM 0 HA PHE A 113 -2.235 7.143 -1.990 1.00 0.21 H new ATOM 0 HB2 PHE A 113 0.172 6.332 -2.389 1.00 0.25 H new ATOM 0 HB3 PHE A 113 -0.278 4.904 -1.480 1.00 0.25 H new ATOM 0 HD1 PHE A 113 -2.197 3.488 -2.295 1.00 0.35 H new ATOM 0 HD2 PHE A 113 -0.565 6.635 -4.649 1.00 0.37 H new ATOM 0 HE1 PHE A 113 -3.274 2.546 -4.290 1.00 0.43 H new ATOM 0 HE2 PHE A 113 -1.635 5.693 -6.652 1.00 0.45 H new ATOM 0 HZ PHE A 113 -2.991 3.647 -6.475 1.00 0.47 H new ATOM 1025 N ILE A 114 -2.125 5.153 0.647 1.00 0.18 N ATOM 1026 CA ILE A 114 -2.950 4.405 1.582 1.00 0.18 C ATOM 1027 C ILE A 114 -4.244 5.158 1.870 1.00 0.17 C ATOM 1028 O ILE A 114 -5.344 4.604 1.778 1.00 0.21 O ATOM 1029 CB ILE A 114 -2.194 4.189 2.899 1.00 0.16 C ATOM 1030 CG1 ILE A 114 -1.135 3.105 2.729 1.00 0.19 C ATOM 1031 CG2 ILE A 114 -3.155 3.831 4.014 1.00 0.18 C ATOM 1032 CD1 ILE A 114 0.036 3.268 3.666 1.00 0.17 C ATOM 0 H ILE A 114 -1.161 5.281 0.954 1.00 0.18 H new ATOM 0 HA ILE A 114 -3.185 3.440 1.132 1.00 0.18 H new ATOM 0 HB ILE A 114 -1.695 5.119 3.169 1.00 0.16 H new ATOM 0 HG12 ILE A 114 -1.592 2.130 2.895 1.00 0.19 H new ATOM 0 HG13 ILE A 114 -0.774 3.117 1.701 1.00 0.19 H new ATOM 0 HG21 ILE A 114 -2.599 3.682 4.940 1.00 0.18 H new ATOM 0 HG22 ILE A 114 -3.874 4.639 4.149 1.00 0.18 H new ATOM 0 HG23 ILE A 114 -3.685 2.914 3.757 1.00 0.18 H new ATOM 0 HD11 ILE A 114 0.754 2.466 3.495 1.00 0.17 H new ATOM 0 HD12 ILE A 114 0.516 4.229 3.484 1.00 0.17 H new ATOM 0 HD13 ILE A 114 -0.315 3.227 4.697 1.00 0.17 H new ATOM 1044 N ILE A 115 -4.093 6.426 2.226 1.00 0.14 N ATOM 1045 CA ILE A 115 -5.229 7.283 2.494 1.00 0.17 C ATOM 1046 C ILE A 115 -6.113 7.430 1.267 1.00 0.21 C ATOM 1047 O ILE A 115 -7.322 7.275 1.357 1.00 0.30 O ATOM 1048 CB ILE A 115 -4.790 8.674 2.971 1.00 0.19 C ATOM 1049 CG1 ILE A 115 -4.183 8.568 4.368 1.00 0.18 C ATOM 1050 CG2 ILE A 115 -5.978 9.636 2.950 1.00 0.30 C ATOM 1051 CD1 ILE A 115 -3.361 9.766 4.773 1.00 0.22 C ATOM 0 H ILE A 115 -3.187 6.882 2.335 1.00 0.14 H new ATOM 0 HA ILE A 115 -5.799 6.803 3.289 1.00 0.17 H new ATOM 0 HB ILE A 115 -4.030 9.070 2.297 1.00 0.19 H new ATOM 0 HG12 ILE A 115 -4.986 8.430 5.092 1.00 0.18 H new ATOM 0 HG13 ILE A 115 -3.556 7.678 4.414 1.00 0.18 H new ATOM 0 HG21 ILE A 115 -5.655 10.620 3.290 1.00 0.30 H new ATOM 0 HG22 ILE A 115 -6.366 9.713 1.934 1.00 0.30 H new ATOM 0 HG23 ILE A 115 -6.761 9.262 3.610 1.00 0.30 H new ATOM 0 HD11 ILE A 115 -2.965 9.613 5.777 1.00 0.22 H new ATOM 0 HD12 ILE A 115 -2.535 9.894 4.073 1.00 0.22 H new ATOM 0 HD13 ILE A 115 -3.988 10.658 4.762 1.00 0.22 H new ATOM 1063 N ASP A 116 -5.503 7.720 0.125 1.00 0.21 N ATOM 1064 CA ASP A 116 -6.258 7.938 -1.105 1.00 0.31 C ATOM 1065 C ASP A 116 -7.127 6.727 -1.421 1.00 0.32 C ATOM 1066 O ASP A 116 -8.259 6.867 -1.861 1.00 0.44 O ATOM 1067 CB ASP A 116 -5.320 8.247 -2.279 1.00 0.43 C ATOM 1068 CG ASP A 116 -6.064 8.752 -3.506 1.00 0.90 C ATOM 1069 OD1 ASP A 116 -6.508 9.920 -3.493 1.00 1.43 O ATOM 1070 OD2 ASP A 116 -6.180 8.003 -4.496 1.00 1.21 O ATOM 0 H ASP A 116 -4.492 7.810 0.023 1.00 0.21 H new ATOM 0 HA ASP A 116 -6.907 8.801 -0.954 1.00 0.31 H new ATOM 0 HB2 ASP A 116 -4.590 8.994 -1.969 1.00 0.43 H new ATOM 0 HB3 ASP A 116 -4.764 7.347 -2.541 1.00 0.43 H new ATOM 1075 N ASN A 117 -6.605 5.538 -1.144 1.00 0.29 N ATOM 1076 CA ASN A 117 -7.347 4.300 -1.372 1.00 0.37 C ATOM 1077 C ASN A 117 -8.612 4.229 -0.510 1.00 0.42 C ATOM 1078 O ASN A 117 -9.636 3.705 -0.941 1.00 0.59 O ATOM 1079 CB ASN A 117 -6.451 3.090 -1.086 1.00 0.38 C ATOM 1080 CG ASN A 117 -7.149 1.763 -1.338 1.00 0.49 C ATOM 1081 OD1 ASN A 117 -7.128 1.241 -2.450 1.00 0.61 O ATOM 1082 ND2 ASN A 117 -7.758 1.197 -0.304 1.00 0.49 N ATOM 0 H ASN A 117 -5.670 5.403 -0.761 1.00 0.29 H new ATOM 0 HA ASN A 117 -7.655 4.287 -2.417 1.00 0.37 H new ATOM 0 HB2 ASN A 117 -5.559 3.150 -1.710 1.00 0.38 H new ATOM 0 HB3 ASN A 117 -6.118 3.128 -0.049 1.00 0.38 H new ATOM 0 HD21 ASN A 117 -8.229 0.299 -0.418 1.00 0.49 H new ATOM 0 HD22 ASN A 117 -7.755 1.659 0.605 1.00 0.49 H new ATOM 1089 N THR A 118 -8.543 4.763 0.703 1.00 0.36 N ATOM 1090 CA THR A 118 -9.666 4.687 1.625 1.00 0.45 C ATOM 1091 C THR A 118 -10.538 5.941 1.583 1.00 0.48 C ATOM 1092 O THR A 118 -11.757 5.862 1.736 1.00 0.87 O ATOM 1093 CB THR A 118 -9.184 4.436 3.063 1.00 0.52 C ATOM 1094 OG1 THR A 118 -7.963 5.153 3.311 1.00 0.51 O ATOM 1095 CG2 THR A 118 -8.975 2.951 3.309 1.00 0.66 C ATOM 0 H THR A 118 -7.725 5.251 1.069 1.00 0.36 H new ATOM 0 HA THR A 118 -10.277 3.845 1.300 1.00 0.45 H new ATOM 0 HB THR A 118 -9.952 4.795 3.748 1.00 0.52 H new ATOM 0 HG1 THR A 118 -7.667 4.987 4.230 1.00 0.51 H new ATOM 0 HG21 THR A 118 -8.634 2.796 4.333 1.00 0.66 H new ATOM 0 HG22 THR A 118 -9.915 2.421 3.156 1.00 0.66 H new ATOM 0 HG23 THR A 118 -8.226 2.569 2.615 1.00 0.66 H new ATOM 1103 N LYS A 119 -9.915 7.098 1.384 1.00 0.36 N ATOM 1104 CA LYS A 119 -10.642 8.356 1.285 1.00 0.37 C ATOM 1105 C LYS A 119 -11.397 8.414 -0.042 1.00 0.55 C ATOM 1106 O LYS A 119 -12.422 9.082 -0.165 1.00 1.19 O ATOM 1107 CB LYS A 119 -9.688 9.551 1.408 1.00 0.39 C ATOM 1108 CG LYS A 119 -8.879 9.817 0.156 1.00 0.74 C ATOM 1109 CD LYS A 119 -8.763 11.303 -0.080 1.00 0.84 C ATOM 1110 CE LYS A 119 -8.013 11.622 -1.365 1.00 0.97 C ATOM 1111 NZ LYS A 119 -8.769 11.220 -2.583 1.00 1.55 N ATOM 0 H LYS A 119 -8.904 7.189 1.288 1.00 0.36 H new ATOM 0 HA LYS A 119 -11.357 8.409 2.106 1.00 0.37 H new ATOM 0 HB2 LYS A 119 -10.266 10.442 1.652 1.00 0.39 H new ATOM 0 HB3 LYS A 119 -9.006 9.376 2.240 1.00 0.39 H new ATOM 0 HG2 LYS A 119 -7.886 9.378 0.255 1.00 0.74 H new ATOM 0 HG3 LYS A 119 -9.354 9.341 -0.702 1.00 0.74 H new ATOM 0 HD2 LYS A 119 -9.760 11.741 -0.124 1.00 0.84 H new ATOM 0 HD3 LYS A 119 -8.249 11.764 0.763 1.00 0.84 H new ATOM 0 HE2 LYS A 119 -7.808 12.692 -1.406 1.00 0.97 H new ATOM 0 HE3 LYS A 119 -7.049 11.113 -1.355 1.00 0.97 H new ATOM 0 HZ1 LYS A 119 -8.179 10.593 -3.167 1.00 1.55 H new ATOM 0 HZ2 LYS A 119 -9.636 10.718 -2.304 1.00 1.55 H new ATOM 0 HZ3 LYS A 119 -9.021 12.067 -3.131 1.00 1.55 H new