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 84 ASN : amide:sc= 0.538 K(o=0.54,f=0.0032) USER MOD Set 1.2: A 86 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 83 TYR OH : rot -3:sc= 0.282 USER MOD Set 2.2: A 118 THR OG1 : rot 180:sc= 0.02 USER MOD Set 3.1: A 59 TYR OH : rot 180:sc= 0.36 USER MOD Set 3.2: A 62 LYS NZ :NH3+ 144:sc= 0.457 (180deg=0) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= -1.51! USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 LYS NZ :NH3+ -151:sc= -0.367 (180deg=-1.27!) USER MOD Single : A 85 THR OG1 : rot -93:sc= 1.24 USER MOD Single : A 92 THR OG1 : rot 74:sc= 0.0593 USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 95 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 98 GLN :FLIP amide:sc= 0 F(o=-0.65,f=0) USER MOD Single : A 99 LYS NZ :NH3+ 156:sc= -0.0471 (180deg=-0.392) USER MOD Single : A 100 ASN : amide:sc= -0.183 X(o=-0.18,f=-0.32) USER MOD Single : A 103 ASN : amide:sc= -0.128 K(o=-0.13,f=-6.2!) USER MOD Single : A 105 MET CE :methyl -140:sc= -0.109 (180deg=-0.584) USER MOD Single : A 109 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 112 LYS NZ :NH3+ 151:sc= 0.964 (180deg=0.351) USER MOD Single : A 117 ASN : amide:sc=-0.00274 X(o=-0.0027,f=0) USER MOD Single : A 119 LYS NZ :NH3+ -169:sc= -0.0198 (180deg=-0.175) USER MOD ----------------------------------------------------------------- ATOM 115 N VAL A 57 -5.476 -8.796 -2.414 1.00 0.65 N ATOM 116 CA VAL A 57 -4.293 -8.741 -3.260 1.00 0.65 C ATOM 117 C VAL A 57 -3.244 -9.726 -2.774 1.00 0.69 C ATOM 118 O VAL A 57 -2.752 -9.611 -1.651 1.00 0.68 O ATOM 119 CB VAL A 57 -3.664 -7.333 -3.261 1.00 0.57 C ATOM 120 CG1 VAL A 57 -2.663 -7.183 -4.395 1.00 0.61 C ATOM 121 CG2 VAL A 57 -4.730 -6.257 -3.332 1.00 0.56 C ATOM 0 HA VAL A 57 -4.614 -8.995 -4.270 1.00 0.65 H new ATOM 0 HB VAL A 57 -3.127 -7.209 -2.321 1.00 0.57 H new ATOM 0 HG11 VAL A 57 -2.235 -6.181 -4.372 1.00 0.61 H new ATOM 0 HG12 VAL A 57 -1.868 -7.920 -4.279 1.00 0.61 H new ATOM 0 HG13 VAL A 57 -3.167 -7.340 -5.349 1.00 0.61 H new ATOM 0 HG21 VAL A 57 -4.257 -5.275 -3.331 1.00 0.56 H new ATOM 0 HG22 VAL A 57 -5.310 -6.379 -4.247 1.00 0.56 H new ATOM 0 HG23 VAL A 57 -5.391 -6.342 -2.469 1.00 0.56 H new ATOM 131 N LEU A 58 -2.919 -10.692 -3.611 1.00 0.80 N ATOM 132 CA LEU A 58 -1.870 -11.643 -3.301 1.00 0.86 C ATOM 133 C LEU A 58 -0.520 -11.080 -3.736 1.00 0.85 C ATOM 134 O LEU A 58 -0.253 -10.931 -4.929 1.00 0.93 O ATOM 135 CB LEU A 58 -2.150 -12.978 -3.997 1.00 1.02 C ATOM 136 CG LEU A 58 -1.169 -14.104 -3.674 1.00 1.10 C ATOM 137 CD1 LEU A 58 -1.374 -14.586 -2.250 1.00 1.08 C ATOM 138 CD2 LEU A 58 -1.337 -15.255 -4.653 1.00 1.27 C ATOM 0 H LEU A 58 -3.369 -10.839 -4.515 1.00 0.80 H new ATOM 0 HA LEU A 58 -1.845 -11.816 -2.225 1.00 0.86 H new ATOM 0 HB2 LEU A 58 -3.154 -13.305 -3.727 1.00 1.02 H new ATOM 0 HB3 LEU A 58 -2.147 -12.814 -5.075 1.00 1.02 H new ATOM 0 HG LEU A 58 -0.154 -13.718 -3.769 1.00 1.10 H new ATOM 0 HD11 LEU A 58 -0.669 -15.388 -2.032 1.00 1.08 H new ATOM 0 HD12 LEU A 58 -1.208 -13.760 -1.559 1.00 1.08 H new ATOM 0 HD13 LEU A 58 -2.392 -14.957 -2.134 1.00 1.08 H new ATOM 0 HD21 LEU A 58 -0.630 -16.048 -4.407 1.00 1.27 H new ATOM 0 HD22 LEU A 58 -2.354 -15.642 -4.588 1.00 1.27 H new ATOM 0 HD23 LEU A 58 -1.148 -14.901 -5.666 1.00 1.27 H new ATOM 150 N TYR A 59 0.313 -10.744 -2.767 1.00 0.81 N ATOM 151 CA TYR A 59 1.636 -10.215 -3.045 1.00 0.83 C ATOM 152 C TYR A 59 2.689 -11.169 -2.475 1.00 0.90 C ATOM 153 O TYR A 59 2.646 -11.527 -1.296 1.00 0.87 O ATOM 154 CB TYR A 59 1.788 -8.795 -2.458 1.00 0.73 C ATOM 155 CG TYR A 59 2.316 -8.762 -1.040 1.00 0.67 C ATOM 156 CD1 TYR A 59 1.536 -9.191 0.026 1.00 0.63 C ATOM 157 CD2 TYR A 59 3.612 -8.341 -0.778 1.00 0.72 C ATOM 158 CE1 TYR A 59 2.034 -9.203 1.315 1.00 0.66 C ATOM 159 CE2 TYR A 59 4.117 -8.339 0.509 1.00 0.73 C ATOM 160 CZ TYR A 59 3.326 -8.775 1.553 1.00 0.71 C ATOM 161 OH TYR A 59 3.825 -8.786 2.837 1.00 0.79 O ATOM 0 H TYR A 59 0.094 -10.829 -1.774 1.00 0.81 H new ATOM 0 HA TYR A 59 1.779 -10.138 -4.123 1.00 0.83 H new ATOM 0 HB2 TYR A 59 2.459 -8.220 -3.097 1.00 0.73 H new ATOM 0 HB3 TYR A 59 0.818 -8.298 -2.484 1.00 0.73 H new ATOM 0 HD1 TYR A 59 0.524 -9.521 -0.155 1.00 0.63 H new ATOM 0 HD2 TYR A 59 4.237 -8.009 -1.594 1.00 0.72 H new ATOM 0 HE1 TYR A 59 1.416 -9.545 2.132 1.00 0.66 H new ATOM 0 HE2 TYR A 59 5.125 -7.998 0.697 1.00 0.73 H new ATOM 0 HH TYR A 59 4.748 -8.456 2.832 1.00 0.79 H new ATOM 171 N GLU A 60 3.580 -11.637 -3.339 1.00 1.03 N ATOM 172 CA GLU A 60 4.706 -12.489 -2.941 1.00 1.14 C ATOM 173 C GLU A 60 4.253 -13.736 -2.174 1.00 1.16 C ATOM 174 O GLU A 60 5.046 -14.385 -1.491 1.00 1.25 O ATOM 175 CB GLU A 60 5.697 -11.687 -2.106 1.00 1.15 C ATOM 176 CG GLU A 60 6.132 -10.398 -2.776 1.00 1.21 C ATOM 177 CD GLU A 60 6.973 -10.624 -4.016 1.00 2.02 C ATOM 178 OE1 GLU A 60 8.215 -10.728 -3.887 1.00 1.94 O ATOM 179 OE2 GLU A 60 6.395 -10.716 -5.122 1.00 3.04 O ATOM 0 H GLU A 60 3.547 -11.439 -4.339 1.00 1.03 H new ATOM 0 HA GLU A 60 5.191 -12.834 -3.854 1.00 1.14 H new ATOM 0 HB2 GLU A 60 5.246 -11.454 -1.142 1.00 1.15 H new ATOM 0 HB3 GLU A 60 6.576 -12.301 -1.907 1.00 1.15 H new ATOM 0 HG2 GLU A 60 5.248 -9.820 -3.045 1.00 1.21 H new ATOM 0 HG3 GLU A 60 6.700 -9.800 -2.064 1.00 1.21 H new ATOM 186 N GLY A 61 2.978 -14.060 -2.294 1.00 1.11 N ATOM 187 CA GLY A 61 2.436 -15.243 -1.647 1.00 1.17 C ATOM 188 C GLY A 61 1.645 -14.948 -0.380 1.00 1.11 C ATOM 189 O GLY A 61 1.260 -15.871 0.341 1.00 1.23 O ATOM 0 H GLY A 61 2.299 -13.522 -2.832 1.00 1.11 H new ATOM 0 HA2 GLY A 61 1.791 -15.767 -2.352 1.00 1.17 H new ATOM 0 HA3 GLY A 61 3.256 -15.919 -1.402 1.00 1.17 H new ATOM 193 N LYS A 62 1.406 -13.678 -0.087 1.00 0.99 N ATOM 194 CA LYS A 62 0.546 -13.315 1.035 1.00 0.94 C ATOM 195 C LYS A 62 -0.577 -12.413 0.556 1.00 0.86 C ATOM 196 O LYS A 62 -0.409 -11.661 -0.397 1.00 0.80 O ATOM 197 CB LYS A 62 1.321 -12.608 2.141 1.00 0.87 C ATOM 198 CG LYS A 62 0.588 -12.625 3.466 1.00 0.89 C ATOM 199 CD LYS A 62 1.462 -12.118 4.594 1.00 0.91 C ATOM 200 CE LYS A 62 1.880 -10.690 4.354 1.00 1.15 C ATOM 201 NZ LYS A 62 3.036 -10.301 5.195 1.00 1.52 N ATOM 0 H LYS A 62 1.790 -12.887 -0.604 1.00 0.99 H new ATOM 0 HA LYS A 62 0.138 -14.239 1.445 1.00 0.94 H new ATOM 0 HB2 LYS A 62 2.293 -13.086 2.261 1.00 0.87 H new ATOM 0 HB3 LYS A 62 1.508 -11.575 1.846 1.00 0.87 H new ATOM 0 HG2 LYS A 62 -0.308 -12.009 3.394 1.00 0.89 H new ATOM 0 HG3 LYS A 62 0.260 -13.640 3.688 1.00 0.89 H new ATOM 0 HD2 LYS A 62 0.921 -12.189 5.538 1.00 0.91 H new ATOM 0 HD3 LYS A 62 2.346 -12.749 4.685 1.00 0.91 H new ATOM 0 HE2 LYS A 62 2.136 -10.559 3.303 1.00 1.15 H new ATOM 0 HE3 LYS A 62 1.041 -10.027 4.562 1.00 1.15 H new ATOM 0 HZ1 LYS A 62 3.654 -9.659 4.660 1.00 1.52 H new ATOM 0 HZ2 LYS A 62 2.696 -9.820 6.052 1.00 1.52 H new ATOM 0 HZ3 LYS A 62 3.571 -11.151 5.465 1.00 1.52 H new ATOM 215 N GLU A 63 -1.711 -12.482 1.225 1.00 0.88 N ATOM 216 CA GLU A 63 -2.871 -11.702 0.834 1.00 0.82 C ATOM 217 C GLU A 63 -3.056 -10.480 1.722 1.00 0.70 C ATOM 218 O GLU A 63 -2.893 -10.548 2.939 1.00 0.74 O ATOM 219 CB GLU A 63 -4.127 -12.563 0.878 1.00 0.98 C ATOM 220 CG GLU A 63 -4.206 -13.585 -0.237 1.00 1.11 C ATOM 221 CD GLU A 63 -5.373 -14.527 -0.063 1.00 1.37 C ATOM 222 OE1 GLU A 63 -6.523 -14.117 -0.336 1.00 1.59 O ATOM 223 OE2 GLU A 63 -5.149 -15.682 0.355 1.00 1.49 O ATOM 0 H GLU A 63 -1.855 -13.072 2.045 1.00 0.88 H new ATOM 0 HA GLU A 63 -2.701 -11.356 -0.185 1.00 0.82 H new ATOM 0 HB2 GLU A 63 -4.168 -13.081 1.836 1.00 0.98 H new ATOM 0 HB3 GLU A 63 -5.002 -11.915 0.828 1.00 0.98 H new ATOM 0 HG2 GLU A 63 -4.296 -13.071 -1.194 1.00 1.11 H new ATOM 0 HG3 GLU A 63 -3.280 -14.158 -0.269 1.00 1.11 H new ATOM 230 N PHE A 64 -3.389 -9.368 1.090 1.00 0.59 N ATOM 231 CA PHE A 64 -3.710 -8.136 1.795 1.00 0.49 C ATOM 232 C PHE A 64 -4.943 -7.493 1.189 1.00 0.47 C ATOM 233 O PHE A 64 -5.425 -7.940 0.152 1.00 0.54 O ATOM 234 CB PHE A 64 -2.541 -7.153 1.754 1.00 0.39 C ATOM 235 CG PHE A 64 -1.807 -7.065 3.062 1.00 0.43 C ATOM 236 CD1 PHE A 64 -2.283 -6.262 4.087 1.00 0.53 C ATOM 237 CD2 PHE A 64 -0.645 -7.788 3.271 1.00 0.46 C ATOM 238 CE1 PHE A 64 -1.612 -6.184 5.292 1.00 0.63 C ATOM 239 CE2 PHE A 64 0.030 -7.711 4.474 1.00 0.56 C ATOM 240 CZ PHE A 64 -0.454 -6.909 5.486 1.00 0.64 C ATOM 0 H PHE A 64 -3.445 -9.292 0.074 1.00 0.59 H new ATOM 0 HA PHE A 64 -3.908 -8.388 2.837 1.00 0.49 H new ATOM 0 HB2 PHE A 64 -1.845 -7.456 0.972 1.00 0.39 H new ATOM 0 HB3 PHE A 64 -2.913 -6.165 1.484 1.00 0.39 H new ATOM 0 HD1 PHE A 64 -3.188 -5.691 3.942 1.00 0.53 H new ATOM 0 HD2 PHE A 64 -0.261 -8.420 2.484 1.00 0.46 H new ATOM 0 HE1 PHE A 64 -1.994 -5.555 6.083 1.00 0.63 H new ATOM 0 HE2 PHE A 64 0.937 -8.279 4.622 1.00 0.56 H new ATOM 0 HZ PHE A 64 0.072 -6.848 6.428 1.00 0.64 H new ATOM 250 N ASP A 65 -5.445 -6.454 1.837 1.00 0.42 N ATOM 251 CA ASP A 65 -6.625 -5.748 1.342 1.00 0.42 C ATOM 252 C ASP A 65 -6.336 -5.154 -0.020 1.00 0.39 C ATOM 253 O ASP A 65 -6.890 -5.581 -1.033 1.00 0.45 O ATOM 254 CB ASP A 65 -7.039 -4.620 2.289 1.00 0.43 C ATOM 255 CG ASP A 65 -8.373 -4.857 2.958 1.00 0.66 C ATOM 256 OD1 ASP A 65 -9.318 -5.285 2.262 1.00 1.23 O ATOM 257 OD2 ASP A 65 -8.486 -4.633 4.182 1.00 1.04 O ATOM 0 H ASP A 65 -5.059 -6.079 2.703 1.00 0.42 H new ATOM 0 HA ASP A 65 -7.438 -6.471 1.277 1.00 0.42 H new ATOM 0 HB2 ASP A 65 -6.273 -4.499 3.055 1.00 0.43 H new ATOM 0 HB3 ASP A 65 -7.082 -3.685 1.731 1.00 0.43 H new ATOM 262 N TYR A 66 -5.453 -4.167 -0.024 1.00 0.33 N ATOM 263 CA TYR A 66 -5.065 -3.476 -1.240 1.00 0.33 C ATOM 264 C TYR A 66 -3.586 -3.132 -1.197 1.00 0.30 C ATOM 265 O TYR A 66 -3.182 -2.209 -0.498 1.00 0.28 O ATOM 266 CB TYR A 66 -5.884 -2.191 -1.405 1.00 0.36 C ATOM 267 CG TYR A 66 -7.348 -2.432 -1.676 1.00 0.44 C ATOM 268 CD1 TYR A 66 -7.802 -2.643 -2.970 1.00 0.61 C ATOM 269 CD2 TYR A 66 -8.272 -2.459 -0.640 1.00 0.49 C ATOM 270 CE1 TYR A 66 -9.138 -2.877 -3.225 1.00 0.75 C ATOM 271 CE2 TYR A 66 -9.611 -2.691 -0.886 1.00 0.64 C ATOM 272 CZ TYR A 66 -10.038 -2.900 -2.181 1.00 0.74 C ATOM 273 OH TYR A 66 -11.369 -3.137 -2.434 1.00 0.92 O ATOM 0 H TYR A 66 -4.987 -3.824 0.816 1.00 0.33 H new ATOM 0 HA TYR A 66 -5.257 -4.134 -2.088 1.00 0.33 H new ATOM 0 HB2 TYR A 66 -5.786 -1.590 -0.501 1.00 0.36 H new ATOM 0 HB3 TYR A 66 -5.464 -1.606 -2.224 1.00 0.36 H new ATOM 0 HD1 TYR A 66 -7.099 -2.624 -3.790 1.00 0.61 H new ATOM 0 HD2 TYR A 66 -7.938 -2.296 0.374 1.00 0.49 H new ATOM 0 HE1 TYR A 66 -9.477 -3.041 -4.237 1.00 0.75 H new ATOM 0 HE2 TYR A 66 -10.319 -2.709 -0.070 1.00 0.64 H new ATOM 0 HH TYR A 66 -11.870 -3.122 -1.592 1.00 0.92 H new ATOM 283 N VAL A 67 -2.771 -3.886 -1.918 1.00 0.33 N ATOM 284 CA VAL A 67 -1.363 -3.557 -2.012 1.00 0.31 C ATOM 285 C VAL A 67 -1.142 -2.631 -3.205 1.00 0.33 C ATOM 286 O VAL A 67 -1.721 -2.824 -4.274 1.00 0.41 O ATOM 287 CB VAL A 67 -0.448 -4.814 -2.096 1.00 0.33 C ATOM 288 CG1 VAL A 67 -1.099 -5.999 -1.385 1.00 0.36 C ATOM 289 CG2 VAL A 67 -0.059 -5.168 -3.528 1.00 0.41 C ATOM 0 H VAL A 67 -3.056 -4.716 -2.438 1.00 0.33 H new ATOM 0 HA VAL A 67 -1.077 -3.047 -1.092 1.00 0.31 H new ATOM 0 HB VAL A 67 0.482 -4.568 -1.582 1.00 0.33 H new ATOM 0 HG11 VAL A 67 -0.445 -6.869 -1.454 1.00 0.36 H new ATOM 0 HG12 VAL A 67 -1.262 -5.750 -0.336 1.00 0.36 H new ATOM 0 HG13 VAL A 67 -2.055 -6.226 -1.857 1.00 0.36 H new ATOM 0 HG21 VAL A 67 0.579 -6.052 -3.524 1.00 0.41 H new ATOM 0 HG22 VAL A 67 -0.958 -5.372 -4.109 1.00 0.41 H new ATOM 0 HG23 VAL A 67 0.481 -4.333 -3.975 1.00 0.41 H new ATOM 299 N PHE A 68 -0.333 -1.608 -3.000 1.00 0.28 N ATOM 300 CA PHE A 68 -0.060 -0.629 -4.035 1.00 0.30 C ATOM 301 C PHE A 68 1.136 -1.071 -4.858 1.00 0.27 C ATOM 302 O PHE A 68 2.055 -1.689 -4.338 1.00 0.24 O ATOM 303 CB PHE A 68 0.219 0.740 -3.400 1.00 0.30 C ATOM 304 CG PHE A 68 0.566 1.812 -4.390 1.00 0.35 C ATOM 305 CD1 PHE A 68 -0.276 2.110 -5.446 1.00 0.41 C ATOM 306 CD2 PHE A 68 1.744 2.518 -4.258 1.00 0.37 C ATOM 307 CE1 PHE A 68 0.058 3.096 -6.355 1.00 0.46 C ATOM 308 CE2 PHE A 68 2.087 3.506 -5.161 1.00 0.44 C ATOM 309 CZ PHE A 68 1.241 3.795 -6.212 1.00 0.48 C ATOM 0 H PHE A 68 0.150 -1.433 -2.119 1.00 0.28 H new ATOM 0 HA PHE A 68 -0.930 -0.547 -4.686 1.00 0.30 H new ATOM 0 HB2 PHE A 68 -0.659 1.052 -2.834 1.00 0.30 H new ATOM 0 HB3 PHE A 68 1.038 0.639 -2.688 1.00 0.30 H new ATOM 0 HD1 PHE A 68 -1.203 1.567 -5.561 1.00 0.41 H new ATOM 0 HD2 PHE A 68 2.408 2.295 -3.436 1.00 0.37 H new ATOM 0 HE1 PHE A 68 -0.606 3.320 -7.177 1.00 0.46 H new ATOM 0 HE2 PHE A 68 3.013 4.050 -5.045 1.00 0.44 H new ATOM 0 HZ PHE A 68 1.503 4.566 -6.921 1.00 0.48 H new ATOM 319 N SER A 69 1.118 -0.773 -6.136 1.00 0.32 N ATOM 320 CA SER A 69 2.223 -1.132 -6.996 1.00 0.32 C ATOM 321 C SER A 69 3.127 0.078 -7.182 1.00 0.36 C ATOM 322 O SER A 69 2.713 1.098 -7.732 1.00 0.44 O ATOM 323 CB SER A 69 1.693 -1.638 -8.336 1.00 0.42 C ATOM 324 OG SER A 69 0.649 -2.580 -8.151 1.00 1.38 O ATOM 0 H SER A 69 0.354 -0.285 -6.603 1.00 0.32 H new ATOM 0 HA SER A 69 2.805 -1.933 -6.541 1.00 0.32 H new ATOM 0 HB2 SER A 69 1.328 -0.798 -8.927 1.00 0.42 H new ATOM 0 HB3 SER A 69 2.504 -2.096 -8.901 1.00 0.42 H new ATOM 0 HG SER A 69 0.327 -2.887 -9.024 1.00 1.38 H new ATOM 330 N ILE A 70 4.357 -0.044 -6.716 1.00 0.34 N ATOM 331 CA ILE A 70 5.284 1.072 -6.694 1.00 0.43 C ATOM 332 C ILE A 70 6.358 0.916 -7.760 1.00 0.45 C ATOM 333 O ILE A 70 7.113 -0.064 -7.764 1.00 0.43 O ATOM 334 CB ILE A 70 5.946 1.205 -5.304 1.00 0.48 C ATOM 335 CG1 ILE A 70 4.864 1.405 -4.238 1.00 0.52 C ATOM 336 CG2 ILE A 70 6.955 2.347 -5.285 1.00 0.64 C ATOM 337 CD1 ILE A 70 5.380 1.885 -2.898 1.00 0.51 C ATOM 0 H ILE A 70 4.739 -0.914 -6.345 1.00 0.34 H new ATOM 0 HA ILE A 70 4.714 1.976 -6.905 1.00 0.43 H new ATOM 0 HB ILE A 70 6.492 0.288 -5.083 1.00 0.48 H new ATOM 0 HG12 ILE A 70 4.134 2.124 -4.610 1.00 0.52 H new ATOM 0 HG13 ILE A 70 4.337 0.462 -4.093 1.00 0.52 H new ATOM 0 HG21 ILE A 70 7.406 2.418 -4.295 1.00 0.64 H new ATOM 0 HG22 ILE A 70 7.733 2.158 -6.025 1.00 0.64 H new ATOM 0 HG23 ILE A 70 6.449 3.283 -5.521 1.00 0.64 H new ATOM 0 HD11 ILE A 70 4.545 1.999 -2.206 1.00 0.51 H new ATOM 0 HD12 ILE A 70 6.086 1.157 -2.498 1.00 0.51 H new ATOM 0 HD13 ILE A 70 5.880 2.845 -3.024 1.00 0.51 H new ATOM 445 N TYR A 79 8.243 -2.516 -6.123 1.00 0.36 N ATOM 446 CA TYR A 79 7.709 -2.476 -4.772 1.00 0.35 C ATOM 447 C TYR A 79 6.202 -2.659 -4.778 1.00 0.32 C ATOM 448 O TYR A 79 5.513 -2.148 -5.656 1.00 0.43 O ATOM 449 CB TYR A 79 8.054 -1.139 -4.103 1.00 0.43 C ATOM 450 CG TYR A 79 9.539 -0.895 -3.930 1.00 0.54 C ATOM 451 CD1 TYR A 79 10.413 -1.934 -3.630 1.00 0.69 C ATOM 452 CD2 TYR A 79 10.064 0.382 -4.068 1.00 0.75 C ATOM 453 CE1 TYR A 79 11.766 -1.705 -3.475 1.00 0.80 C ATOM 454 CE2 TYR A 79 11.418 0.619 -3.913 1.00 0.89 C ATOM 455 CZ TYR A 79 12.265 -0.427 -3.616 1.00 0.83 C ATOM 456 OH TYR A 79 13.615 -0.193 -3.459 1.00 1.00 O ATOM 0 HA TYR A 79 8.161 -3.293 -4.210 1.00 0.35 H new ATOM 0 HB2 TYR A 79 7.631 -0.329 -4.697 1.00 0.43 H new ATOM 0 HB3 TYR A 79 7.575 -1.101 -3.125 1.00 0.43 H new ATOM 0 HD1 TYR A 79 10.027 -2.936 -3.516 1.00 0.69 H new ATOM 0 HD2 TYR A 79 9.404 1.205 -4.300 1.00 0.75 H new ATOM 0 HE1 TYR A 79 12.431 -2.524 -3.244 1.00 0.80 H new ATOM 0 HE2 TYR A 79 11.810 1.619 -4.024 1.00 0.89 H new ATOM 0 HH TYR A 79 13.799 0.760 -3.593 1.00 1.00 H new ATOM 466 N LYS A 80 5.695 -3.405 -3.811 1.00 0.23 N ATOM 467 CA LYS A 80 4.263 -3.458 -3.572 1.00 0.21 C ATOM 468 C LYS A 80 4.000 -3.012 -2.146 1.00 0.19 C ATOM 469 O LYS A 80 4.746 -3.374 -1.241 1.00 0.20 O ATOM 470 CB LYS A 80 3.680 -4.867 -3.787 1.00 0.25 C ATOM 471 CG LYS A 80 3.969 -5.463 -5.156 1.00 0.29 C ATOM 472 CD LYS A 80 3.544 -4.543 -6.292 1.00 0.30 C ATOM 473 CE LYS A 80 2.135 -4.825 -6.787 1.00 0.48 C ATOM 474 NZ LYS A 80 1.924 -6.262 -7.105 1.00 0.80 N ATOM 0 H LYS A 80 6.252 -3.981 -3.180 1.00 0.23 H new ATOM 0 HA LYS A 80 3.774 -2.799 -4.289 1.00 0.21 H new ATOM 0 HB2 LYS A 80 4.080 -5.533 -3.022 1.00 0.25 H new ATOM 0 HB3 LYS A 80 2.600 -4.827 -3.642 1.00 0.25 H new ATOM 0 HG2 LYS A 80 5.036 -5.671 -5.241 1.00 0.29 H new ATOM 0 HG3 LYS A 80 3.450 -6.417 -5.251 1.00 0.29 H new ATOM 0 HD2 LYS A 80 3.605 -3.508 -5.956 1.00 0.30 H new ATOM 0 HD3 LYS A 80 4.243 -4.651 -7.121 1.00 0.30 H new ATOM 0 HE2 LYS A 80 1.417 -4.514 -6.028 1.00 0.48 H new ATOM 0 HE3 LYS A 80 1.938 -4.226 -7.676 1.00 0.48 H new ATOM 0 HZ1 LYS A 80 1.207 -6.350 -7.853 1.00 0.80 H new ATOM 0 HZ2 LYS A 80 2.818 -6.680 -7.432 1.00 0.80 H new ATOM 0 HZ3 LYS A 80 1.599 -6.762 -6.253 1.00 0.80 H new ATOM 488 N LEU A 81 2.953 -2.232 -1.943 1.00 0.20 N ATOM 489 CA LEU A 81 2.637 -1.719 -0.620 1.00 0.18 C ATOM 490 C LEU A 81 1.334 -2.326 -0.133 1.00 0.19 C ATOM 491 O LEU A 81 0.265 -1.769 -0.353 1.00 0.20 O ATOM 492 CB LEU A 81 2.486 -0.201 -0.652 1.00 0.19 C ATOM 493 CG LEU A 81 2.868 0.546 0.627 1.00 0.19 C ATOM 494 CD1 LEU A 81 1.952 1.726 0.820 1.00 0.23 C ATOM 495 CD2 LEU A 81 2.820 -0.356 1.849 1.00 0.20 C ATOM 0 H LEU A 81 2.307 -1.940 -2.676 1.00 0.20 H new ATOM 0 HA LEU A 81 3.452 -1.986 0.052 1.00 0.18 H new ATOM 0 HB2 LEU A 81 3.095 0.186 -1.469 1.00 0.19 H new ATOM 0 HB3 LEU A 81 1.448 0.035 -0.889 1.00 0.19 H new ATOM 0 HG LEU A 81 3.896 0.891 0.516 1.00 0.19 H new ATOM 0 HD11 LEU A 81 2.228 2.255 1.732 1.00 0.23 H new ATOM 0 HD12 LEU A 81 2.042 2.400 -0.032 1.00 0.23 H new ATOM 0 HD13 LEU A 81 0.922 1.378 0.900 1.00 0.23 H new ATOM 0 HD21 LEU A 81 3.098 0.216 2.734 1.00 0.20 H new ATOM 0 HD22 LEU A 81 1.810 -0.748 1.973 1.00 0.20 H new ATOM 0 HD23 LEU A 81 3.517 -1.184 1.718 1.00 0.20 H new ATOM 507 N PRO A 82 1.410 -3.477 0.527 1.00 0.22 N ATOM 508 CA PRO A 82 0.247 -4.136 1.114 1.00 0.23 C ATOM 509 C PRO A 82 -0.413 -3.298 2.193 1.00 0.20 C ATOM 510 O PRO A 82 0.154 -3.090 3.266 1.00 0.19 O ATOM 511 CB PRO A 82 0.828 -5.404 1.723 1.00 0.28 C ATOM 512 CG PRO A 82 2.091 -5.624 0.984 1.00 0.31 C ATOM 513 CD PRO A 82 2.631 -4.255 0.725 1.00 0.27 C ATOM 0 HA PRO A 82 -0.531 -4.314 0.372 1.00 0.23 H new ATOM 0 HB2 PRO A 82 1.009 -5.285 2.791 1.00 0.28 H new ATOM 0 HB3 PRO A 82 0.148 -6.248 1.607 1.00 0.28 H new ATOM 0 HG2 PRO A 82 2.791 -6.221 1.568 1.00 0.31 H new ATOM 0 HG3 PRO A 82 1.915 -6.162 0.052 1.00 0.31 H new ATOM 0 HD2 PRO A 82 3.220 -3.884 1.564 1.00 0.27 H new ATOM 0 HD3 PRO A 82 3.277 -4.231 -0.153 1.00 0.27 H new ATOM 521 N TYR A 83 -1.610 -2.824 1.901 1.00 0.22 N ATOM 522 CA TYR A 83 -2.374 -2.048 2.855 1.00 0.21 C ATOM 523 C TYR A 83 -3.590 -2.829 3.322 1.00 0.21 C ATOM 524 O TYR A 83 -4.364 -3.330 2.510 1.00 0.22 O ATOM 525 CB TYR A 83 -2.816 -0.713 2.243 1.00 0.27 C ATOM 526 CG TYR A 83 -3.790 0.061 3.110 1.00 0.41 C ATOM 527 CD1 TYR A 83 -3.490 0.356 4.433 1.00 0.50 C ATOM 528 CD2 TYR A 83 -5.011 0.493 2.605 1.00 0.62 C ATOM 529 CE1 TYR A 83 -4.376 1.056 5.229 1.00 0.73 C ATOM 530 CE2 TYR A 83 -5.903 1.198 3.395 1.00 0.82 C ATOM 531 CZ TYR A 83 -5.580 1.475 4.707 1.00 0.86 C ATOM 532 OH TYR A 83 -6.463 2.173 5.503 1.00 1.10 O ATOM 0 H TYR A 83 -2.075 -2.965 1.004 1.00 0.22 H new ATOM 0 HA TYR A 83 -1.733 -1.843 3.712 1.00 0.21 H new ATOM 0 HB2 TYR A 83 -1.935 -0.097 2.062 1.00 0.27 H new ATOM 0 HB3 TYR A 83 -3.277 -0.902 1.274 1.00 0.27 H new ATOM 0 HD1 TYR A 83 -2.547 0.032 4.848 1.00 0.50 H new ATOM 0 HD2 TYR A 83 -5.268 0.275 1.579 1.00 0.62 H new ATOM 0 HE1 TYR A 83 -4.126 1.274 6.257 1.00 0.73 H new ATOM 0 HE2 TYR A 83 -6.846 1.529 2.986 1.00 0.82 H new ATOM 0 HH TYR A 83 -6.102 2.239 6.412 1.00 1.10 H new ATOM 542 N ASN A 84 -3.730 -2.954 4.628 1.00 0.27 N ATOM 543 CA ASN A 84 -4.941 -3.489 5.215 1.00 0.31 C ATOM 544 C ASN A 84 -5.774 -2.328 5.733 1.00 0.32 C ATOM 545 O ASN A 84 -5.276 -1.482 6.468 1.00 0.39 O ATOM 546 CB ASN A 84 -4.609 -4.475 6.336 1.00 0.44 C ATOM 547 CG ASN A 84 -5.842 -5.043 7.008 1.00 1.14 C ATOM 548 OD1 ASN A 84 -6.454 -5.989 6.516 1.00 1.98 O ATOM 549 ND2 ASN A 84 -6.188 -4.498 8.163 1.00 2.00 N ATOM 0 H ASN A 84 -3.014 -2.690 5.305 1.00 0.27 H new ATOM 0 HA ASN A 84 -5.509 -4.038 4.464 1.00 0.31 H new ATOM 0 HB2 ASN A 84 -4.014 -5.293 5.929 1.00 0.44 H new ATOM 0 HB3 ASN A 84 -3.993 -3.974 7.083 1.00 0.44 H new ATOM 0 HD21 ASN A 84 -6.989 -4.862 8.679 1.00 2.00 H new ATOM 0 HD22 ASN A 84 -5.654 -3.714 8.537 1.00 2.00 H new ATOM 556 N THR A 85 -7.037 -2.308 5.358 1.00 0.32 N ATOM 557 CA THR A 85 -7.872 -1.111 5.490 1.00 0.34 C ATOM 558 C THR A 85 -8.183 -0.738 6.941 1.00 0.35 C ATOM 559 O THR A 85 -8.775 0.308 7.210 1.00 0.40 O ATOM 560 CB THR A 85 -9.178 -1.284 4.701 1.00 0.37 C ATOM 561 OG1 THR A 85 -9.821 -2.511 5.076 1.00 0.38 O ATOM 562 CG2 THR A 85 -8.880 -1.296 3.216 1.00 0.41 C ATOM 0 H THR A 85 -7.520 -3.111 4.955 1.00 0.32 H new ATOM 0 HA THR A 85 -7.291 -0.287 5.076 1.00 0.34 H new ATOM 0 HB THR A 85 -9.843 -0.451 4.929 1.00 0.37 H new ATOM 0 HG1 THR A 85 -9.538 -3.227 4.470 1.00 0.38 H new ATOM 0 HG21 THR A 85 -9.809 -1.419 2.659 1.00 0.41 H new ATOM 0 HG22 THR A 85 -8.409 -0.355 2.932 1.00 0.41 H new ATOM 0 HG23 THR A 85 -8.208 -2.123 2.987 1.00 0.41 H new ATOM 570 N SER A 86 -7.791 -1.589 7.869 1.00 0.33 N ATOM 571 CA SER A 86 -8.012 -1.325 9.286 1.00 0.37 C ATOM 572 C SER A 86 -6.807 -0.617 9.906 1.00 0.31 C ATOM 573 O SER A 86 -6.805 -0.296 11.094 1.00 0.33 O ATOM 574 CB SER A 86 -8.272 -2.636 10.020 1.00 0.49 C ATOM 575 OG SER A 86 -9.201 -3.437 9.308 1.00 1.30 O ATOM 0 H SER A 86 -7.317 -2.471 7.672 1.00 0.33 H new ATOM 0 HA SER A 86 -8.880 -0.673 9.382 1.00 0.37 H new ATOM 0 HB2 SER A 86 -7.336 -3.180 10.144 1.00 0.49 H new ATOM 0 HB3 SER A 86 -8.655 -2.429 11.019 1.00 0.49 H new ATOM 0 HG SER A 86 -9.352 -4.274 9.795 1.00 1.30 H new ATOM 581 N ASP A 87 -5.789 -0.368 9.092 1.00 0.29 N ATOM 582 CA ASP A 87 -4.529 0.174 9.586 1.00 0.28 C ATOM 583 C ASP A 87 -4.320 1.613 9.127 1.00 0.20 C ATOM 584 O ASP A 87 -4.878 2.047 8.117 1.00 0.22 O ATOM 585 CB ASP A 87 -3.366 -0.698 9.118 1.00 0.38 C ATOM 586 CG ASP A 87 -3.421 -2.101 9.693 1.00 0.93 C ATOM 587 OD1 ASP A 87 -2.914 -2.314 10.815 1.00 1.55 O ATOM 588 OD2 ASP A 87 -3.980 -2.998 9.026 1.00 1.37 O ATOM 0 H ASP A 87 -5.811 -0.533 8.086 1.00 0.29 H new ATOM 0 HA ASP A 87 -4.569 0.173 10.675 1.00 0.28 H new ATOM 0 HB2 ASP A 87 -3.374 -0.755 8.030 1.00 0.38 H new ATOM 0 HB3 ASP A 87 -2.426 -0.228 9.406 1.00 0.38 H new ATOM 593 N ASP A 88 -3.520 2.348 9.893 1.00 0.19 N ATOM 594 CA ASP A 88 -3.236 3.750 9.605 1.00 0.14 C ATOM 595 C ASP A 88 -2.180 3.884 8.519 1.00 0.12 C ATOM 596 O ASP A 88 -1.267 3.061 8.444 1.00 0.15 O ATOM 597 CB ASP A 88 -2.742 4.476 10.858 1.00 0.18 C ATOM 598 CG ASP A 88 -3.763 4.501 11.973 1.00 0.24 C ATOM 599 OD1 ASP A 88 -3.872 3.501 12.705 1.00 0.39 O ATOM 600 OD2 ASP A 88 -4.478 5.521 12.109 1.00 0.41 O ATOM 0 H ASP A 88 -3.053 1.991 10.726 1.00 0.19 H new ATOM 0 HA ASP A 88 -4.168 4.201 9.263 1.00 0.14 H new ATOM 0 HB2 ASP A 88 -1.834 3.992 11.216 1.00 0.18 H new ATOM 0 HB3 ASP A 88 -2.475 5.500 10.596 1.00 0.18 H new ATOM 605 N PRO A 89 -2.268 4.930 7.685 1.00 0.11 N ATOM 606 CA PRO A 89 -1.359 5.124 6.552 1.00 0.11 C ATOM 607 C PRO A 89 0.102 5.064 6.947 1.00 0.10 C ATOM 608 O PRO A 89 0.850 4.205 6.474 1.00 0.11 O ATOM 609 CB PRO A 89 -1.695 6.530 6.044 1.00 0.13 C ATOM 610 CG PRO A 89 -2.551 7.144 7.098 1.00 0.15 C ATOM 611 CD PRO A 89 -3.254 6.011 7.775 1.00 0.13 C ATOM 0 HA PRO A 89 -1.491 4.336 5.810 1.00 0.11 H new ATOM 0 HB2 PRO A 89 -0.790 7.116 5.884 1.00 0.13 H new ATOM 0 HB3 PRO A 89 -2.219 6.487 5.089 1.00 0.13 H new ATOM 0 HG2 PRO A 89 -1.948 7.709 7.809 1.00 0.15 H new ATOM 0 HG3 PRO A 89 -3.266 7.841 6.662 1.00 0.15 H new ATOM 0 HD2 PRO A 89 -3.504 6.248 8.809 1.00 0.13 H new ATOM 0 HD3 PRO A 89 -4.186 5.753 7.273 1.00 0.13 H new ATOM 619 N TRP A 90 0.493 5.972 7.828 1.00 0.12 N ATOM 620 CA TRP A 90 1.874 6.088 8.251 1.00 0.14 C ATOM 621 C TRP A 90 2.367 4.807 8.910 1.00 0.13 C ATOM 622 O TRP A 90 3.549 4.529 8.893 1.00 0.14 O ATOM 623 CB TRP A 90 2.057 7.293 9.180 1.00 0.19 C ATOM 624 CG TRP A 90 0.928 7.494 10.148 1.00 0.95 C ATOM 625 CD1 TRP A 90 0.720 6.838 11.326 1.00 1.84 C ATOM 626 CD2 TRP A 90 -0.148 8.433 10.015 1.00 1.69 C ATOM 627 NE1 TRP A 90 -0.423 7.306 11.928 1.00 2.31 N ATOM 628 CE2 TRP A 90 -0.971 8.286 11.145 1.00 2.19 C ATOM 629 CE3 TRP A 90 -0.493 9.383 9.047 1.00 2.57 C ATOM 630 CZ2 TRP A 90 -2.120 9.050 11.334 1.00 2.98 C ATOM 631 CZ3 TRP A 90 -1.633 10.144 9.238 1.00 3.51 C ATOM 632 CH2 TRP A 90 -2.435 9.971 10.373 1.00 3.56 C ATOM 0 H TRP A 90 -0.137 6.644 8.266 1.00 0.12 H new ATOM 0 HA TRP A 90 2.482 6.249 7.361 1.00 0.14 H new ATOM 0 HB2 TRP A 90 2.984 7.170 9.740 1.00 0.19 H new ATOM 0 HB3 TRP A 90 2.167 8.192 8.574 1.00 0.19 H new ATOM 0 HD1 TRP A 90 1.359 6.065 11.726 1.00 1.84 H new ATOM 0 HE1 TRP A 90 -0.802 6.976 12.816 1.00 2.31 H new ATOM 0 HE3 TRP A 90 0.119 9.520 8.168 1.00 2.57 H new ATOM 0 HZ2 TRP A 90 -2.740 8.920 12.208 1.00 2.98 H new ATOM 0 HZ3 TRP A 90 -1.909 10.883 8.500 1.00 3.51 H new ATOM 0 HH2 TRP A 90 -3.321 10.577 10.492 1.00 3.56 H new ATOM 643 N LEU A 91 1.457 4.020 9.466 1.00 0.13 N ATOM 644 CA LEU A 91 1.827 2.751 10.078 1.00 0.15 C ATOM 645 C LEU A 91 2.048 1.681 9.015 1.00 0.15 C ATOM 646 O LEU A 91 3.077 1.001 9.012 1.00 0.18 O ATOM 647 CB LEU A 91 0.750 2.296 11.056 1.00 0.17 C ATOM 648 CG LEU A 91 0.510 3.234 12.237 1.00 0.21 C ATOM 649 CD1 LEU A 91 -0.548 2.662 13.164 1.00 0.24 C ATOM 650 CD2 LEU A 91 1.808 3.467 12.992 1.00 0.33 C ATOM 0 H LEU A 91 0.461 4.236 9.506 1.00 0.13 H new ATOM 0 HA LEU A 91 2.760 2.899 10.622 1.00 0.15 H new ATOM 0 HB2 LEU A 91 -0.186 2.176 10.511 1.00 0.17 H new ATOM 0 HB3 LEU A 91 1.023 1.314 11.442 1.00 0.17 H new ATOM 0 HG LEU A 91 0.151 4.190 11.856 1.00 0.21 H new ATOM 0 HD11 LEU A 91 -0.706 3.343 14.000 1.00 0.24 H new ATOM 0 HD12 LEU A 91 -1.482 2.536 12.616 1.00 0.24 H new ATOM 0 HD13 LEU A 91 -0.216 1.695 13.542 1.00 0.24 H new ATOM 0 HD21 LEU A 91 1.625 4.137 13.832 1.00 0.33 H new ATOM 0 HD22 LEU A 91 2.189 2.516 13.363 1.00 0.33 H new ATOM 0 HD23 LEU A 91 2.542 3.916 12.323 1.00 0.33 H new ATOM 662 N THR A 92 1.075 1.537 8.119 1.00 0.14 N ATOM 663 CA THR A 92 1.166 0.582 7.018 1.00 0.16 C ATOM 664 C THR A 92 2.378 0.870 6.135 1.00 0.14 C ATOM 665 O THR A 92 3.152 -0.029 5.801 1.00 0.15 O ATOM 666 CB THR A 92 -0.110 0.621 6.154 1.00 0.17 C ATOM 667 OG1 THR A 92 -1.245 0.252 6.947 1.00 0.25 O ATOM 668 CG2 THR A 92 0.004 -0.306 4.954 1.00 0.20 C ATOM 0 H THR A 92 0.208 2.074 8.135 1.00 0.14 H new ATOM 0 HA THR A 92 1.276 -0.409 7.458 1.00 0.16 H new ATOM 0 HB THR A 92 -0.236 1.638 5.784 1.00 0.17 H new ATOM 0 HG1 THR A 92 -1.471 0.986 7.555 1.00 0.25 H new ATOM 0 HG21 THR A 92 -0.912 -0.254 4.366 1.00 0.20 H new ATOM 0 HG22 THR A 92 0.849 -0.000 4.337 1.00 0.20 H new ATOM 0 HG23 THR A 92 0.157 -1.329 5.298 1.00 0.20 H new ATOM 676 N ALA A 93 2.548 2.135 5.792 1.00 0.12 N ATOM 677 CA ALA A 93 3.629 2.561 4.933 1.00 0.12 C ATOM 678 C ALA A 93 4.965 2.379 5.629 1.00 0.11 C ATOM 679 O ALA A 93 5.947 1.972 5.015 1.00 0.11 O ATOM 680 CB ALA A 93 3.414 4.008 4.556 1.00 0.12 C ATOM 0 H ALA A 93 1.939 2.892 6.103 1.00 0.12 H new ATOM 0 HA ALA A 93 3.640 1.951 4.030 1.00 0.12 H new ATOM 0 HB1 ALA A 93 4.225 4.339 3.907 1.00 0.12 H new ATOM 0 HB2 ALA A 93 2.464 4.110 4.031 1.00 0.12 H new ATOM 0 HB3 ALA A 93 3.397 4.620 5.458 1.00 0.12 H new ATOM 686 N TYR A 94 4.981 2.668 6.923 1.00 0.11 N ATOM 687 CA TYR A 94 6.178 2.526 7.732 1.00 0.12 C ATOM 688 C TYR A 94 6.575 1.057 7.792 1.00 0.15 C ATOM 689 O TYR A 94 7.755 0.715 7.737 1.00 0.15 O ATOM 690 CB TYR A 94 5.894 3.043 9.135 1.00 0.15 C ATOM 691 CG TYR A 94 7.115 3.424 9.930 1.00 0.19 C ATOM 692 CD1 TYR A 94 7.921 2.456 10.497 1.00 0.23 C ATOM 693 CD2 TYR A 94 7.441 4.756 10.135 1.00 0.20 C ATOM 694 CE1 TYR A 94 9.027 2.799 11.251 1.00 0.28 C ATOM 695 CE2 TYR A 94 8.545 5.112 10.880 1.00 0.26 C ATOM 696 CZ TYR A 94 9.335 4.131 11.440 1.00 0.30 C ATOM 697 OH TYR A 94 10.427 4.484 12.197 1.00 0.36 O ATOM 0 H TYR A 94 4.167 3.006 7.437 1.00 0.11 H new ATOM 0 HA TYR A 94 6.994 3.099 7.293 1.00 0.12 H new ATOM 0 HB2 TYR A 94 5.241 3.913 9.061 1.00 0.15 H new ATOM 0 HB3 TYR A 94 5.345 2.278 9.684 1.00 0.15 H new ATOM 0 HD1 TYR A 94 7.683 1.413 10.348 1.00 0.23 H new ATOM 0 HD2 TYR A 94 6.820 5.527 9.704 1.00 0.20 H new ATOM 0 HE1 TYR A 94 9.646 2.030 11.689 1.00 0.28 H new ATOM 0 HE2 TYR A 94 8.790 6.154 11.024 1.00 0.26 H new ATOM 0 HH TYR A 94 10.501 5.461 12.228 1.00 0.36 H new ATOM 707 N ASN A 95 5.563 0.200 7.891 1.00 0.17 N ATOM 708 CA ASN A 95 5.764 -1.244 7.924 1.00 0.21 C ATOM 709 C ASN A 95 6.474 -1.719 6.662 1.00 0.20 C ATOM 710 O ASN A 95 7.443 -2.468 6.737 1.00 0.22 O ATOM 711 CB ASN A 95 4.423 -1.970 8.077 1.00 0.27 C ATOM 712 CG ASN A 95 4.577 -3.477 8.135 1.00 1.06 C ATOM 713 OD1 ASN A 95 4.850 -4.040 9.194 1.00 1.64 O ATOM 714 ND2 ASN A 95 4.361 -4.146 7.012 1.00 1.91 N ATOM 0 H ASN A 95 4.586 0.486 7.950 1.00 0.17 H new ATOM 0 HA ASN A 95 6.391 -1.479 8.784 1.00 0.21 H new ATOM 0 HB2 ASN A 95 3.929 -1.624 8.985 1.00 0.27 H new ATOM 0 HB3 ASN A 95 3.775 -1.707 7.241 1.00 0.27 H new ATOM 0 HD21 ASN A 95 4.419 -5.164 7.006 1.00 1.91 H new ATOM 0 HD22 ASN A 95 4.137 -3.643 6.154 1.00 1.91 H new ATOM 721 N PHE A 96 5.998 -1.274 5.506 1.00 0.18 N ATOM 722 CA PHE A 96 6.634 -1.623 4.244 1.00 0.18 C ATOM 723 C PHE A 96 7.991 -0.936 4.115 1.00 0.15 C ATOM 724 O PHE A 96 8.949 -1.521 3.600 1.00 0.17 O ATOM 725 CB PHE A 96 5.726 -1.264 3.064 1.00 0.18 C ATOM 726 CG PHE A 96 6.395 -1.423 1.730 1.00 0.20 C ATOM 727 CD1 PHE A 96 6.809 -2.672 1.297 1.00 0.24 C ATOM 728 CD2 PHE A 96 6.628 -0.324 0.917 1.00 0.20 C ATOM 729 CE1 PHE A 96 7.439 -2.823 0.078 1.00 0.29 C ATOM 730 CE2 PHE A 96 7.259 -0.468 -0.302 1.00 0.25 C ATOM 731 CZ PHE A 96 7.667 -1.721 -0.723 1.00 0.29 C ATOM 0 H PHE A 96 5.178 -0.674 5.417 1.00 0.18 H new ATOM 0 HA PHE A 96 6.798 -2.700 4.230 1.00 0.18 H new ATOM 0 HB2 PHE A 96 4.837 -1.894 3.094 1.00 0.18 H new ATOM 0 HB3 PHE A 96 5.390 -0.233 3.174 1.00 0.18 H new ATOM 0 HD1 PHE A 96 6.637 -3.537 1.920 1.00 0.24 H new ATOM 0 HD2 PHE A 96 6.312 0.656 1.242 1.00 0.20 H new ATOM 0 HE1 PHE A 96 7.754 -3.803 -0.249 1.00 0.29 H new ATOM 0 HE2 PHE A 96 7.434 0.396 -0.926 1.00 0.25 H new ATOM 0 HZ PHE A 96 8.163 -1.837 -1.676 1.00 0.29 H new ATOM 741 N LEU A 97 8.077 0.290 4.607 1.00 0.12 N ATOM 742 CA LEU A 97 9.308 1.057 4.536 1.00 0.12 C ATOM 743 C LEU A 97 10.421 0.374 5.320 1.00 0.14 C ATOM 744 O LEU A 97 11.548 0.267 4.845 1.00 0.20 O ATOM 745 CB LEU A 97 9.081 2.473 5.061 1.00 0.10 C ATOM 746 CG LEU A 97 9.608 3.579 4.156 1.00 0.10 C ATOM 747 CD1 LEU A 97 8.845 3.569 2.846 1.00 0.13 C ATOM 748 CD2 LEU A 97 9.480 4.930 4.834 1.00 0.10 C ATOM 0 H LEU A 97 7.304 0.776 5.062 1.00 0.12 H new ATOM 0 HA LEU A 97 9.614 1.114 3.491 1.00 0.12 H new ATOM 0 HB2 LEU A 97 8.012 2.623 5.211 1.00 0.10 H new ATOM 0 HB3 LEU A 97 9.556 2.564 6.038 1.00 0.10 H new ATOM 0 HG LEU A 97 10.664 3.400 3.956 1.00 0.10 H new ATOM 0 HD11 LEU A 97 9.223 4.361 2.199 1.00 0.13 H new ATOM 0 HD12 LEU A 97 8.978 2.605 2.355 1.00 0.13 H new ATOM 0 HD13 LEU A 97 7.785 3.734 3.041 1.00 0.13 H new ATOM 0 HD21 LEU A 97 9.862 5.707 4.172 1.00 0.10 H new ATOM 0 HD22 LEU A 97 8.432 5.127 5.058 1.00 0.10 H new ATOM 0 HD23 LEU A 97 10.055 4.928 5.760 1.00 0.10 H new ATOM 760 N GLN A 98 10.101 -0.102 6.514 1.00 0.19 N ATOM 761 CA GLN A 98 11.080 -0.810 7.330 1.00 0.26 C ATOM 762 C GLN A 98 11.300 -2.224 6.793 1.00 0.27 C ATOM 763 O GLN A 98 12.360 -2.815 6.989 1.00 0.33 O ATOM 764 CB GLN A 98 10.639 -0.866 8.797 1.00 0.34 C ATOM 765 CG GLN A 98 9.385 -1.687 9.020 1.00 1.08 C ATOM 766 CD GLN A 98 9.001 -1.825 10.480 1.00 1.95 C ATOM 767 OE1 GLN A 98 9.313 -0.822 11.283 1.00 2.43 O flip ATOM 768 NE2 GLN A 98 8.416 -2.830 10.882 1.00 2.80 N flip ATOM 0 H GLN A 98 9.178 -0.013 6.939 1.00 0.19 H new ATOM 0 HA GLN A 98 12.020 -0.261 7.277 1.00 0.26 H new ATOM 0 HB2 GLN A 98 11.448 -1.284 9.396 1.00 0.34 H new ATOM 0 HB3 GLN A 98 10.468 0.149 9.156 1.00 0.34 H new ATOM 0 HG2 GLN A 98 8.559 -1.227 8.478 1.00 1.08 H new ATOM 0 HG3 GLN A 98 9.531 -2.680 8.596 1.00 1.08 H new ATOM 0 HE21 GLN A 98 8.192 -3.584 10.232 1.00 2.80 H new ATOM 0 HE22 GLN A 98 8.155 -2.909 11.865 1.00 2.80 H new ATOM 777 N LYS A 99 10.294 -2.754 6.107 1.00 0.27 N ATOM 778 CA LYS A 99 10.356 -4.104 5.565 1.00 0.31 C ATOM 779 C LYS A 99 11.348 -4.184 4.419 1.00 0.30 C ATOM 780 O LYS A 99 12.147 -5.115 4.343 1.00 0.35 O ATOM 781 CB LYS A 99 8.965 -4.530 5.083 1.00 0.34 C ATOM 782 CG LYS A 99 8.889 -5.932 4.484 1.00 0.42 C ATOM 783 CD LYS A 99 8.831 -5.903 2.958 1.00 0.47 C ATOM 784 CE LYS A 99 10.134 -6.356 2.315 1.00 0.79 C ATOM 785 NZ LYS A 99 10.480 -7.762 2.648 1.00 1.30 N ATOM 0 H LYS A 99 9.420 -2.265 5.913 1.00 0.27 H new ATOM 0 HA LYS A 99 10.691 -4.778 6.353 1.00 0.31 H new ATOM 0 HB2 LYS A 99 8.273 -4.473 5.923 1.00 0.34 H new ATOM 0 HB3 LYS A 99 8.621 -3.814 4.337 1.00 0.34 H new ATOM 0 HG2 LYS A 99 9.757 -6.509 4.802 1.00 0.42 H new ATOM 0 HG3 LYS A 99 8.007 -6.443 4.870 1.00 0.42 H new ATOM 0 HD2 LYS A 99 8.019 -6.545 2.617 1.00 0.47 H new ATOM 0 HD3 LYS A 99 8.599 -4.891 2.626 1.00 0.47 H new ATOM 0 HE2 LYS A 99 10.056 -6.252 1.233 1.00 0.79 H new ATOM 0 HE3 LYS A 99 10.942 -5.701 2.640 1.00 0.79 H new ATOM 0 HZ1 LYS A 99 11.103 -8.150 1.911 1.00 1.30 H new ATOM 0 HZ2 LYS A 99 10.969 -7.791 3.566 1.00 1.30 H new ATOM 0 HZ3 LYS A 99 9.611 -8.330 2.701 1.00 1.30 H new ATOM 799 N ASN A 100 11.306 -3.201 3.534 1.00 0.26 N ATOM 800 CA ASN A 100 12.155 -3.226 2.359 1.00 0.29 C ATOM 801 C ASN A 100 13.385 -2.355 2.570 1.00 0.28 C ATOM 802 O ASN A 100 14.238 -2.230 1.687 1.00 0.36 O ATOM 803 CB ASN A 100 11.387 -2.743 1.130 1.00 0.33 C ATOM 804 CG ASN A 100 11.834 -3.440 -0.138 1.00 0.52 C ATOM 805 OD1 ASN A 100 11.250 -4.443 -0.540 1.00 1.13 O ATOM 806 ND2 ASN A 100 12.886 -2.933 -0.761 1.00 1.10 N ATOM 0 H ASN A 100 10.699 -2.385 3.607 1.00 0.26 H new ATOM 0 HA ASN A 100 12.473 -4.255 2.195 1.00 0.29 H new ATOM 0 HB2 ASN A 100 10.321 -2.915 1.280 1.00 0.33 H new ATOM 0 HB3 ASN A 100 11.524 -1.667 1.018 1.00 0.33 H new ATOM 0 HD21 ASN A 100 13.240 -3.377 -1.608 1.00 1.10 H new ATOM 0 HD22 ASN A 100 13.343 -2.098 -0.394 1.00 1.10 H new ATOM 813 N ASP A 101 13.450 -1.746 3.754 1.00 0.25 N ATOM 814 CA ASP A 101 14.523 -0.816 4.112 1.00 0.27 C ATOM 815 C ASP A 101 14.546 0.387 3.170 1.00 0.24 C ATOM 816 O ASP A 101 15.546 0.650 2.500 1.00 0.28 O ATOM 817 CB ASP A 101 15.889 -1.511 4.121 1.00 0.38 C ATOM 818 CG ASP A 101 16.130 -2.303 5.389 1.00 1.09 C ATOM 819 OD1 ASP A 101 16.637 -1.728 6.374 1.00 1.17 O ATOM 820 OD2 ASP A 101 15.809 -3.510 5.410 1.00 2.01 O ATOM 0 H ASP A 101 12.760 -1.883 4.493 1.00 0.25 H new ATOM 0 HA ASP A 101 14.318 -0.460 5.122 1.00 0.27 H new ATOM 0 HB2 ASP A 101 15.959 -2.178 3.262 1.00 0.38 H new ATOM 0 HB3 ASP A 101 16.674 -0.763 4.009 1.00 0.38 H new ATOM 825 N LEU A 102 13.438 1.118 3.134 1.00 0.20 N ATOM 826 CA LEU A 102 13.332 2.307 2.298 1.00 0.20 C ATOM 827 C LEU A 102 13.601 3.550 3.130 1.00 0.19 C ATOM 828 O LEU A 102 13.664 3.489 4.358 1.00 0.22 O ATOM 829 CB LEU A 102 11.933 2.434 1.675 1.00 0.19 C ATOM 830 CG LEU A 102 11.501 1.354 0.676 1.00 0.24 C ATOM 831 CD1 LEU A 102 12.667 0.503 0.207 1.00 0.26 C ATOM 832 CD2 LEU A 102 10.404 0.498 1.277 1.00 0.23 C ATOM 0 H LEU A 102 12.599 0.907 3.675 1.00 0.20 H new ATOM 0 HA LEU A 102 14.069 2.213 1.500 1.00 0.20 H new ATOM 0 HB2 LEU A 102 11.205 2.453 2.486 1.00 0.19 H new ATOM 0 HB3 LEU A 102 11.875 3.399 1.172 1.00 0.19 H new ATOM 0 HG LEU A 102 11.111 1.858 -0.208 1.00 0.24 H new ATOM 0 HD11 LEU A 102 12.309 -0.247 -0.499 1.00 0.26 H new ATOM 0 HD12 LEU A 102 13.407 1.137 -0.281 1.00 0.26 H new ATOM 0 HD13 LEU A 102 13.123 0.007 1.064 1.00 0.26 H new ATOM 0 HD21 LEU A 102 10.104 -0.266 0.560 1.00 0.23 H new ATOM 0 HD22 LEU A 102 10.772 0.019 2.184 1.00 0.23 H new ATOM 0 HD23 LEU A 102 9.546 1.124 1.520 1.00 0.23 H new ATOM 844 N ASN A 103 13.753 4.674 2.452 1.00 0.20 N ATOM 845 CA ASN A 103 13.988 5.946 3.117 1.00 0.21 C ATOM 846 C ASN A 103 12.679 6.483 3.687 1.00 0.18 C ATOM 847 O ASN A 103 11.635 6.403 3.040 1.00 0.16 O ATOM 848 CB ASN A 103 14.564 6.960 2.126 1.00 0.26 C ATOM 849 CG ASN A 103 15.129 8.196 2.809 1.00 0.35 C ATOM 850 OD1 ASN A 103 14.396 9.140 3.115 1.00 0.87 O ATOM 851 ND2 ASN A 103 16.434 8.211 3.041 1.00 0.88 N ATOM 0 H ASN A 103 13.718 4.733 1.434 1.00 0.20 H new ATOM 0 HA ASN A 103 14.701 5.791 3.927 1.00 0.21 H new ATOM 0 HB2 ASN A 103 15.350 6.483 1.540 1.00 0.26 H new ATOM 0 HB3 ASN A 103 13.784 7.261 1.427 1.00 0.26 H new ATOM 0 HD21 ASN A 103 16.863 9.022 3.487 1.00 0.88 H new ATOM 0 HD22 ASN A 103 17.009 7.412 2.774 1.00 0.88 H new ATOM 858 N PRO A 104 12.730 7.050 4.905 1.00 0.21 N ATOM 859 CA PRO A 104 11.555 7.603 5.598 1.00 0.21 C ATOM 860 C PRO A 104 10.847 8.690 4.794 1.00 0.22 C ATOM 861 O PRO A 104 9.714 9.054 5.096 1.00 0.23 O ATOM 862 CB PRO A 104 12.141 8.187 6.888 1.00 0.28 C ATOM 863 CG PRO A 104 13.411 7.438 7.093 1.00 0.32 C ATOM 864 CD PRO A 104 13.949 7.188 5.714 1.00 0.28 C ATOM 0 HA PRO A 104 10.794 6.841 5.764 1.00 0.21 H new ATOM 0 HB2 PRO A 104 12.323 9.258 6.792 1.00 0.28 H new ATOM 0 HB3 PRO A 104 11.461 8.053 7.729 1.00 0.28 H new ATOM 0 HG2 PRO A 104 14.116 8.015 7.692 1.00 0.32 H new ATOM 0 HG3 PRO A 104 13.235 6.502 7.622 1.00 0.32 H new ATOM 0 HD2 PRO A 104 14.572 8.013 5.368 1.00 0.28 H new ATOM 0 HD3 PRO A 104 14.562 6.288 5.677 1.00 0.28 H new ATOM 872 N MET A 105 11.523 9.210 3.776 1.00 0.24 N ATOM 873 CA MET A 105 10.934 10.208 2.887 1.00 0.29 C ATOM 874 C MET A 105 9.826 9.583 2.040 1.00 0.26 C ATOM 875 O MET A 105 8.948 10.279 1.527 1.00 0.34 O ATOM 876 CB MET A 105 12.011 10.801 1.979 1.00 0.35 C ATOM 877 CG MET A 105 11.517 11.934 1.088 1.00 0.44 C ATOM 878 SD MET A 105 12.799 12.574 -0.009 1.00 0.92 S ATOM 879 CE MET A 105 13.993 13.188 1.177 1.00 2.08 C ATOM 0 H MET A 105 12.483 8.957 3.544 1.00 0.24 H new ATOM 0 HA MET A 105 10.502 11.002 3.496 1.00 0.29 H new ATOM 0 HB2 MET A 105 12.830 11.169 2.597 1.00 0.35 H new ATOM 0 HB3 MET A 105 12.418 10.009 1.350 1.00 0.35 H new ATOM 0 HG2 MET A 105 10.678 11.580 0.490 1.00 0.44 H new ATOM 0 HG3 MET A 105 11.143 12.745 1.713 1.00 0.44 H new ATOM 0 HE1 MET A 105 14.404 14.134 0.823 1.00 2.08 H new ATOM 0 HE2 MET A 105 13.504 13.342 2.139 1.00 2.08 H new ATOM 0 HE3 MET A 105 14.798 12.462 1.291 1.00 2.08 H new ATOM 889 N PHE A 106 9.862 8.261 1.911 1.00 0.20 N ATOM 890 CA PHE A 106 8.905 7.549 1.076 1.00 0.19 C ATOM 891 C PHE A 106 7.606 7.325 1.824 1.00 0.16 C ATOM 892 O PHE A 106 6.555 7.141 1.213 1.00 0.17 O ATOM 893 CB PHE A 106 9.482 6.206 0.625 1.00 0.19 C ATOM 894 CG PHE A 106 10.596 6.320 -0.376 1.00 0.24 C ATOM 895 CD1 PHE A 106 10.366 6.867 -1.628 1.00 0.31 C ATOM 896 CD2 PHE A 106 11.873 5.876 -0.067 1.00 0.24 C ATOM 897 CE1 PHE A 106 11.388 6.970 -2.552 1.00 0.37 C ATOM 898 CE2 PHE A 106 12.896 5.974 -0.990 1.00 0.31 C ATOM 899 CZ PHE A 106 12.653 6.521 -2.232 1.00 0.36 C ATOM 0 H PHE A 106 10.545 7.662 2.375 1.00 0.20 H new ATOM 0 HA PHE A 106 8.703 8.160 0.196 1.00 0.19 H new ATOM 0 HB2 PHE A 106 9.848 5.668 1.500 1.00 0.19 H new ATOM 0 HB3 PHE A 106 8.681 5.605 0.194 1.00 0.19 H new ATOM 0 HD1 PHE A 106 9.377 7.217 -1.884 1.00 0.31 H new ATOM 0 HD2 PHE A 106 12.070 5.449 0.905 1.00 0.24 H new ATOM 0 HE1 PHE A 106 11.197 7.401 -3.524 1.00 0.37 H new ATOM 0 HE2 PHE A 106 13.886 5.622 -0.739 1.00 0.31 H new ATOM 0 HZ PHE A 106 13.452 6.598 -2.954 1.00 0.36 H new ATOM 909 N LEU A 107 7.698 7.373 3.147 1.00 0.14 N ATOM 910 CA LEU A 107 6.577 7.094 4.040 1.00 0.12 C ATOM 911 C LEU A 107 5.357 7.947 3.707 1.00 0.13 C ATOM 912 O LEU A 107 4.247 7.430 3.605 1.00 0.14 O ATOM 913 CB LEU A 107 7.038 7.322 5.484 1.00 0.13 C ATOM 914 CG LEU A 107 5.968 7.259 6.574 1.00 0.13 C ATOM 915 CD1 LEU A 107 5.233 5.944 6.517 1.00 0.12 C ATOM 916 CD2 LEU A 107 6.610 7.414 7.940 1.00 0.15 C ATOM 0 H LEU A 107 8.561 7.609 3.637 1.00 0.14 H new ATOM 0 HA LEU A 107 6.267 6.057 3.911 1.00 0.12 H new ATOM 0 HB2 LEU A 107 7.802 6.580 5.716 1.00 0.13 H new ATOM 0 HB3 LEU A 107 7.517 8.300 5.536 1.00 0.13 H new ATOM 0 HG LEU A 107 5.260 8.071 6.408 1.00 0.13 H new ATOM 0 HD11 LEU A 107 4.475 5.917 7.300 1.00 0.12 H new ATOM 0 HD12 LEU A 107 4.754 5.837 5.544 1.00 0.12 H new ATOM 0 HD13 LEU A 107 5.938 5.126 6.666 1.00 0.12 H new ATOM 0 HD21 LEU A 107 5.841 7.368 8.711 1.00 0.15 H new ATOM 0 HD22 LEU A 107 7.330 6.611 8.097 1.00 0.15 H new ATOM 0 HD23 LEU A 107 7.121 8.375 7.995 1.00 0.15 H new ATOM 928 N ASP A 108 5.565 9.240 3.521 1.00 0.17 N ATOM 929 CA ASP A 108 4.463 10.144 3.209 1.00 0.19 C ATOM 930 C ASP A 108 3.795 9.770 1.887 1.00 0.17 C ATOM 931 O ASP A 108 2.570 9.757 1.788 1.00 0.18 O ATOM 932 CB ASP A 108 4.958 11.592 3.154 1.00 0.28 C ATOM 933 CG ASP A 108 3.840 12.583 2.896 1.00 0.94 C ATOM 934 OD1 ASP A 108 3.199 13.032 3.870 1.00 0.96 O ATOM 935 OD2 ASP A 108 3.593 12.914 1.717 1.00 1.63 O ATOM 0 H ASP A 108 6.479 9.688 3.579 1.00 0.17 H new ATOM 0 HA ASP A 108 3.722 10.050 4.003 1.00 0.19 H new ATOM 0 HB2 ASP A 108 5.448 11.840 4.096 1.00 0.28 H new ATOM 0 HB3 ASP A 108 5.709 11.685 2.370 1.00 0.28 H new ATOM 940 N GLN A 109 4.606 9.439 0.884 1.00 0.20 N ATOM 941 CA GLN A 109 4.101 9.087 -0.435 1.00 0.20 C ATOM 942 C GLN A 109 3.186 7.864 -0.364 1.00 0.17 C ATOM 943 O GLN A 109 2.034 7.905 -0.806 1.00 0.19 O ATOM 944 CB GLN A 109 5.275 8.808 -1.380 1.00 0.26 C ATOM 945 CG GLN A 109 4.881 8.021 -2.616 1.00 0.43 C ATOM 946 CD GLN A 109 6.057 7.671 -3.504 1.00 0.47 C ATOM 947 OE1 GLN A 109 6.416 8.421 -4.412 1.00 0.86 O ATOM 948 NE2 GLN A 109 6.660 6.518 -3.255 1.00 0.53 N ATOM 0 H GLN A 109 5.622 9.408 0.964 1.00 0.20 H new ATOM 0 HA GLN A 109 3.518 9.926 -0.816 1.00 0.20 H new ATOM 0 HB2 GLN A 109 5.717 9.756 -1.688 1.00 0.26 H new ATOM 0 HB3 GLN A 109 6.045 8.258 -0.838 1.00 0.26 H new ATOM 0 HG2 GLN A 109 4.380 7.103 -2.309 1.00 0.43 H new ATOM 0 HG3 GLN A 109 4.159 8.600 -3.192 1.00 0.43 H new ATOM 0 HE21 GLN A 109 6.332 5.925 -2.493 1.00 0.53 H new ATOM 0 HE22 GLN A 109 7.453 6.223 -3.825 1.00 0.53 H new ATOM 957 N VAL A 110 3.701 6.788 0.216 1.00 0.14 N ATOM 958 CA VAL A 110 2.957 5.544 0.318 1.00 0.14 C ATOM 959 C VAL A 110 1.742 5.706 1.224 1.00 0.13 C ATOM 960 O VAL A 110 0.650 5.252 0.890 1.00 0.15 O ATOM 961 CB VAL A 110 3.853 4.385 0.828 1.00 0.13 C ATOM 962 CG1 VAL A 110 4.624 3.763 -0.312 1.00 0.16 C ATOM 963 CG2 VAL A 110 4.837 4.873 1.863 1.00 0.14 C ATOM 0 H VAL A 110 4.635 6.754 0.624 1.00 0.14 H new ATOM 0 HA VAL A 110 2.613 5.291 -0.685 1.00 0.14 H new ATOM 0 HB VAL A 110 3.193 3.642 1.277 1.00 0.13 H new ATOM 0 HG11 VAL A 110 5.246 2.953 0.069 1.00 0.16 H new ATOM 0 HG12 VAL A 110 3.926 3.369 -1.051 1.00 0.16 H new ATOM 0 HG13 VAL A 110 5.257 4.518 -0.778 1.00 0.16 H new ATOM 0 HG21 VAL A 110 5.452 4.039 2.202 1.00 0.14 H new ATOM 0 HG22 VAL A 110 5.476 5.640 1.425 1.00 0.14 H new ATOM 0 HG23 VAL A 110 4.295 5.293 2.711 1.00 0.14 H new ATOM 973 N ALA A 111 1.930 6.383 2.350 1.00 0.11 N ATOM 974 CA ALA A 111 0.851 6.593 3.308 1.00 0.10 C ATOM 975 C ALA A 111 -0.276 7.423 2.708 1.00 0.10 C ATOM 976 O ALA A 111 -1.448 7.144 2.943 1.00 0.10 O ATOM 977 CB ALA A 111 1.374 7.256 4.572 1.00 0.10 C ATOM 0 H ALA A 111 2.821 6.797 2.623 1.00 0.11 H new ATOM 0 HA ALA A 111 0.448 5.613 3.565 1.00 0.10 H new ATOM 0 HB1 ALA A 111 0.552 7.403 5.273 1.00 0.10 H new ATOM 0 HB2 ALA A 111 2.132 6.620 5.030 1.00 0.10 H new ATOM 0 HB3 ALA A 111 1.814 8.221 4.321 1.00 0.10 H new ATOM 983 N LYS A 112 0.075 8.438 1.931 1.00 0.13 N ATOM 984 CA LYS A 112 -0.921 9.286 1.303 1.00 0.16 C ATOM 985 C LYS A 112 -1.782 8.511 0.323 1.00 0.17 C ATOM 986 O LYS A 112 -2.997 8.698 0.277 1.00 0.20 O ATOM 987 CB LYS A 112 -0.259 10.463 0.603 1.00 0.20 C ATOM 988 CG LYS A 112 -0.412 11.749 1.383 1.00 0.32 C ATOM 989 CD LYS A 112 0.180 11.645 2.777 1.00 0.56 C ATOM 990 CE LYS A 112 0.013 12.942 3.541 1.00 0.97 C ATOM 991 NZ LYS A 112 0.889 14.014 3.001 1.00 1.37 N ATOM 0 H LYS A 112 1.041 8.692 1.722 1.00 0.13 H new ATOM 0 HA LYS A 112 -1.571 9.663 2.093 1.00 0.16 H new ATOM 0 HB2 LYS A 112 0.800 10.250 0.460 1.00 0.20 H new ATOM 0 HB3 LYS A 112 -0.695 10.587 -0.388 1.00 0.20 H new ATOM 0 HG2 LYS A 112 0.075 12.561 0.842 1.00 0.32 H new ATOM 0 HG3 LYS A 112 -1.469 12.004 1.457 1.00 0.32 H new ATOM 0 HD2 LYS A 112 -0.305 10.834 3.321 1.00 0.56 H new ATOM 0 HD3 LYS A 112 1.239 11.394 2.708 1.00 0.56 H new ATOM 0 HE2 LYS A 112 -1.028 13.263 3.491 1.00 0.97 H new ATOM 0 HE3 LYS A 112 0.246 12.777 4.593 1.00 0.97 H new ATOM 0 HZ1 LYS A 112 0.446 14.940 3.165 1.00 1.37 H new ATOM 0 HZ2 LYS A 112 1.812 13.982 3.479 1.00 1.37 H new ATOM 0 HZ3 LYS A 112 1.023 13.871 1.980 1.00 1.37 H new ATOM 1005 N PHE A 113 -1.152 7.646 -0.457 1.00 0.19 N ATOM 1006 CA PHE A 113 -1.893 6.799 -1.377 1.00 0.21 C ATOM 1007 C PHE A 113 -2.824 5.877 -0.591 1.00 0.20 C ATOM 1008 O PHE A 113 -3.994 5.697 -0.946 1.00 0.23 O ATOM 1009 CB PHE A 113 -0.946 5.987 -2.262 1.00 0.25 C ATOM 1010 CG PHE A 113 -1.619 5.515 -3.518 1.00 0.32 C ATOM 1011 CD1 PHE A 113 -2.461 4.419 -3.494 1.00 0.35 C ATOM 1012 CD2 PHE A 113 -1.428 6.183 -4.716 1.00 0.37 C ATOM 1013 CE1 PHE A 113 -3.104 3.995 -4.640 1.00 0.43 C ATOM 1014 CE2 PHE A 113 -2.066 5.764 -5.868 1.00 0.45 C ATOM 1015 CZ PHE A 113 -2.906 4.669 -5.830 1.00 0.47 C ATOM 0 H PHE A 113 -0.141 7.513 -0.472 1.00 0.19 H new ATOM 0 HA PHE A 113 -2.491 7.434 -2.031 1.00 0.21 H new ATOM 0 HB2 PHE A 113 -0.080 6.596 -2.521 1.00 0.25 H new ATOM 0 HB3 PHE A 113 -0.575 5.127 -1.704 1.00 0.25 H new ATOM 0 HD1 PHE A 113 -2.618 3.888 -2.567 1.00 0.35 H new ATOM 0 HD2 PHE A 113 -0.773 7.041 -4.750 1.00 0.37 H new ATOM 0 HE1 PHE A 113 -3.761 3.138 -4.606 1.00 0.43 H new ATOM 0 HE2 PHE A 113 -1.908 6.292 -6.797 1.00 0.45 H new ATOM 0 HZ PHE A 113 -3.407 4.340 -6.728 1.00 0.47 H new ATOM 1025 N ILE A 114 -2.290 5.307 0.488 1.00 0.18 N ATOM 1026 CA ILE A 114 -3.083 4.528 1.429 1.00 0.18 C ATOM 1027 C ILE A 114 -4.319 5.306 1.861 1.00 0.17 C ATOM 1028 O ILE A 114 -5.446 4.809 1.787 1.00 0.21 O ATOM 1029 CB ILE A 114 -2.256 4.194 2.675 1.00 0.16 C ATOM 1030 CG1 ILE A 114 -1.220 3.123 2.358 1.00 0.19 C ATOM 1031 CG2 ILE A 114 -3.158 3.742 3.811 1.00 0.18 C ATOM 1032 CD1 ILE A 114 -0.020 3.186 3.261 1.00 0.17 C ATOM 0 H ILE A 114 -1.302 5.373 0.731 1.00 0.18 H new ATOM 0 HA ILE A 114 -3.386 3.608 0.928 1.00 0.18 H new ATOM 0 HB ILE A 114 -1.733 5.097 2.991 1.00 0.16 H new ATOM 0 HG12 ILE A 114 -1.683 2.140 2.445 1.00 0.19 H new ATOM 0 HG13 ILE A 114 -0.896 3.233 1.323 1.00 0.19 H new ATOM 0 HG21 ILE A 114 -2.552 3.510 4.687 1.00 0.18 H new ATOM 0 HG22 ILE A 114 -3.860 4.539 4.057 1.00 0.18 H new ATOM 0 HG23 ILE A 114 -3.710 2.853 3.506 1.00 0.18 H new ATOM 0 HD11 ILE A 114 0.683 2.399 2.987 1.00 0.17 H new ATOM 0 HD12 ILE A 114 0.464 4.157 3.156 1.00 0.17 H new ATOM 0 HD13 ILE A 114 -0.335 3.047 4.295 1.00 0.17 H new ATOM 1044 N ILE A 115 -4.081 6.528 2.322 1.00 0.14 N ATOM 1045 CA ILE A 115 -5.139 7.407 2.775 1.00 0.17 C ATOM 1046 C ILE A 115 -6.195 7.601 1.707 1.00 0.21 C ATOM 1047 O ILE A 115 -7.358 7.332 1.955 1.00 0.30 O ATOM 1048 CB ILE A 115 -4.581 8.775 3.205 1.00 0.19 C ATOM 1049 CG1 ILE A 115 -3.831 8.628 4.517 1.00 0.18 C ATOM 1050 CG2 ILE A 115 -5.704 9.792 3.349 1.00 0.30 C ATOM 1051 CD1 ILE A 115 -2.882 9.765 4.811 1.00 0.22 C ATOM 0 H ILE A 115 -3.147 6.933 2.390 1.00 0.14 H new ATOM 0 HA ILE A 115 -5.602 6.928 3.638 1.00 0.17 H new ATOM 0 HB ILE A 115 -3.895 9.134 2.437 1.00 0.19 H new ATOM 0 HG12 ILE A 115 -4.553 8.551 5.330 1.00 0.18 H new ATOM 0 HG13 ILE A 115 -3.269 7.694 4.500 1.00 0.18 H new ATOM 0 HG21 ILE A 115 -5.288 10.752 3.654 1.00 0.30 H new ATOM 0 HG22 ILE A 115 -6.217 9.905 2.394 1.00 0.30 H new ATOM 0 HG23 ILE A 115 -6.412 9.448 4.103 1.00 0.30 H new ATOM 0 HD11 ILE A 115 -2.385 9.587 5.764 1.00 0.22 H new ATOM 0 HD12 ILE A 115 -2.136 9.830 4.019 1.00 0.22 H new ATOM 0 HD13 ILE A 115 -3.439 10.700 4.862 1.00 0.22 H new ATOM 1063 N ASP A 116 -5.788 8.028 0.518 1.00 0.21 N ATOM 1064 CA ASP A 116 -6.742 8.377 -0.536 1.00 0.31 C ATOM 1065 C ASP A 116 -7.677 7.211 -0.858 1.00 0.32 C ATOM 1066 O ASP A 116 -8.844 7.420 -1.198 1.00 0.44 O ATOM 1067 CB ASP A 116 -6.009 8.838 -1.797 1.00 0.43 C ATOM 1068 CG ASP A 116 -6.952 9.401 -2.845 1.00 0.90 C ATOM 1069 OD1 ASP A 116 -7.601 10.431 -2.576 1.00 1.43 O ATOM 1070 OD2 ASP A 116 -7.054 8.805 -3.944 1.00 1.21 O ATOM 0 H ASP A 116 -4.809 8.142 0.257 1.00 0.21 H new ATOM 0 HA ASP A 116 -7.353 9.200 -0.165 1.00 0.31 H new ATOM 0 HB2 ASP A 116 -5.274 9.597 -1.529 1.00 0.43 H new ATOM 0 HB3 ASP A 116 -5.459 7.998 -2.221 1.00 0.43 H new ATOM 1075 N ASN A 117 -7.169 5.988 -0.710 1.00 0.29 N ATOM 1076 CA ASN A 117 -7.969 4.785 -0.947 1.00 0.37 C ATOM 1077 C ASN A 117 -9.177 4.711 -0.005 1.00 0.42 C ATOM 1078 O ASN A 117 -10.279 4.362 -0.429 1.00 0.59 O ATOM 1079 CB ASN A 117 -7.105 3.527 -0.796 1.00 0.38 C ATOM 1080 CG ASN A 117 -7.876 2.252 -1.089 1.00 0.49 C ATOM 1081 OD1 ASN A 117 -8.011 1.848 -2.244 1.00 0.61 O ATOM 1082 ND2 ASN A 117 -8.371 1.594 -0.047 1.00 0.49 N ATOM 0 H ASN A 117 -6.207 5.803 -0.427 1.00 0.29 H new ATOM 0 HA ASN A 117 -8.345 4.840 -1.969 1.00 0.37 H new ATOM 0 HB2 ASN A 117 -6.251 3.594 -1.470 1.00 0.38 H new ATOM 0 HB3 ASN A 117 -6.708 3.483 0.218 1.00 0.38 H new ATOM 0 HD21 ASN A 117 -8.883 0.723 -0.190 1.00 0.49 H new ATOM 0 HD22 ASN A 117 -8.239 1.959 0.896 1.00 0.49 H new ATOM 1089 N THR A 118 -8.972 5.032 1.270 1.00 0.36 N ATOM 1090 CA THR A 118 -10.060 5.004 2.247 1.00 0.45 C ATOM 1091 C THR A 118 -10.704 6.384 2.394 1.00 0.48 C ATOM 1092 O THR A 118 -11.881 6.505 2.739 1.00 0.87 O ATOM 1093 CB THR A 118 -9.559 4.519 3.620 1.00 0.52 C ATOM 1094 OG1 THR A 118 -8.302 5.137 3.930 1.00 0.51 O ATOM 1095 CG2 THR A 118 -9.407 3.005 3.647 1.00 0.66 C ATOM 0 H THR A 118 -8.068 5.313 1.650 1.00 0.36 H new ATOM 0 HA THR A 118 -10.809 4.304 1.878 1.00 0.45 H new ATOM 0 HB THR A 118 -10.299 4.802 4.368 1.00 0.52 H new ATOM 0 HG1 THR A 118 -7.991 4.825 4.805 1.00 0.51 H new ATOM 0 HG21 THR A 118 -9.052 2.692 4.629 1.00 0.66 H new ATOM 0 HG22 THR A 118 -10.371 2.539 3.445 1.00 0.66 H new ATOM 0 HG23 THR A 118 -8.689 2.698 2.887 1.00 0.66 H new ATOM 1103 N LYS A 119 -9.904 7.411 2.133 1.00 0.36 N ATOM 1104 CA LYS A 119 -10.337 8.801 2.146 1.00 0.37 C ATOM 1105 C LYS A 119 -11.561 9.019 1.259 1.00 0.55 C ATOM 1106 O LYS A 119 -12.671 9.230 1.748 1.00 1.19 O ATOM 1107 CB LYS A 119 -9.186 9.674 1.675 1.00 0.39 C ATOM 1108 CG LYS A 119 -9.613 11.059 1.273 1.00 0.74 C ATOM 1109 CD LYS A 119 -8.602 11.658 0.340 1.00 0.84 C ATOM 1110 CE LYS A 119 -7.254 11.907 1.003 1.00 0.97 C ATOM 1111 NZ LYS A 119 -7.345 12.858 2.144 1.00 1.55 N ATOM 0 H LYS A 119 -8.917 7.297 1.902 1.00 0.36 H new ATOM 0 HA LYS A 119 -10.623 9.069 3.163 1.00 0.37 H new ATOM 0 HB2 LYS A 119 -8.445 9.747 2.471 1.00 0.39 H new ATOM 0 HB3 LYS A 119 -8.697 9.192 0.828 1.00 0.39 H new ATOM 0 HG2 LYS A 119 -10.589 11.021 0.789 1.00 0.74 H new ATOM 0 HG3 LYS A 119 -9.720 11.687 2.158 1.00 0.74 H new ATOM 0 HD2 LYS A 119 -8.464 10.993 -0.513 1.00 0.84 H new ATOM 0 HD3 LYS A 119 -8.989 12.600 -0.050 1.00 0.84 H new ATOM 0 HE2 LYS A 119 -6.846 10.960 1.356 1.00 0.97 H new ATOM 0 HE3 LYS A 119 -6.556 12.299 0.263 1.00 0.97 H new ATOM 0 HZ1 LYS A 119 -6.388 13.137 2.440 1.00 1.55 H new ATOM 0 HZ2 LYS A 119 -7.877 13.702 1.851 1.00 1.55 H new ATOM 0 HZ3 LYS A 119 -7.834 12.400 2.940 1.00 1.55 H new