USER MOD reduce.3.24.130724 H: found=0, std=0, add=434, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 435 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 15 TYR OH : rot 180:sc= -0.322 USER MOD Set 1.2: A 18 GLN : amide:sc= -0.744 K(o=-1.1,f=-0.32) USER MOD Single : A 8 SER OG : rot -100:sc= 1.32 USER MOD Single : A 9 TYR OH : rot -142:sc= 0.0284 USER MOD Single : A 10 GLN : amide:sc= -0.194 X(o=-0.19,f=-0.38) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 1.02 USER MOD Single : A 19 ASN : amide:sc= 0.232 X(o=0.23,f=0) USER MOD Single : A 34 MET CE :methyl -132:sc= -0.0469 (180deg=-0.704) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 CYS SG : rot 180:sc= 0.395 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 55:sc= 0.32 USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.456 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= -0.287 X(o=-0.29,f=-0.72) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 93 N PHE A 7 -10.452 -7.035 -0.432 1.00 0.00 N ATOM 94 CA PHE A 7 -9.512 -7.332 0.640 1.00 0.00 C ATOM 95 C PHE A 7 -8.877 -6.045 1.137 1.00 0.00 C ATOM 96 O PHE A 7 -8.488 -5.197 0.341 1.00 0.00 O ATOM 97 CB PHE A 7 -8.412 -8.286 0.167 1.00 0.00 C ATOM 98 CG PHE A 7 -7.816 -9.089 1.290 1.00 0.00 C ATOM 99 CD1 PHE A 7 -6.901 -8.524 2.163 1.00 0.00 C ATOM 100 CD2 PHE A 7 -8.189 -10.407 1.482 1.00 0.00 C ATOM 101 CE1 PHE A 7 -6.370 -9.259 3.203 1.00 0.00 C ATOM 102 CE2 PHE A 7 -7.661 -11.146 2.521 1.00 0.00 C ATOM 103 CZ PHE A 7 -6.750 -10.571 3.384 1.00 0.00 C ATOM 0 HA PHE A 7 -10.064 -7.813 1.447 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.822 -8.964 -0.581 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.624 -7.712 -0.321 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.600 -7.496 2.028 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.902 -10.863 0.811 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -5.656 -8.806 3.875 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.961 -12.174 2.659 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.336 -11.147 4.198 1.00 0.00 H new ATOM 113 N SER A 8 -8.772 -5.902 2.443 1.00 0.00 N ATOM 114 CA SER A 8 -8.190 -4.705 3.023 1.00 0.00 C ATOM 115 C SER A 8 -6.976 -5.047 3.888 1.00 0.00 C ATOM 116 O SER A 8 -6.996 -6.015 4.651 1.00 0.00 O ATOM 117 CB SER A 8 -9.240 -3.980 3.865 1.00 0.00 C ATOM 118 OG SER A 8 -10.450 -3.813 3.141 1.00 0.00 O ATOM 0 H SER A 8 -9.081 -6.597 3.123 1.00 0.00 H new ATOM 0 HA SER A 8 -7.858 -4.056 2.213 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.433 -4.545 4.777 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.857 -3.006 4.169 1.00 0.00 H new ATOM 0 HG SER A 8 -10.498 -2.899 2.791 1.00 0.00 H new ATOM 124 N TYR A 9 -5.912 -4.266 3.749 1.00 0.00 N ATOM 125 CA TYR A 9 -4.763 -4.370 4.640 1.00 0.00 C ATOM 126 C TYR A 9 -4.677 -3.118 5.492 1.00 0.00 C ATOM 127 O TYR A 9 -5.210 -2.075 5.122 1.00 0.00 O ATOM 128 CB TYR A 9 -3.439 -4.498 3.882 1.00 0.00 C ATOM 129 CG TYR A 9 -3.280 -5.719 3.007 1.00 0.00 C ATOM 130 CD1 TYR A 9 -3.607 -6.990 3.454 1.00 0.00 C ATOM 131 CD2 TYR A 9 -2.770 -5.587 1.728 1.00 0.00 C ATOM 132 CE1 TYR A 9 -3.430 -8.097 2.643 1.00 0.00 C ATOM 133 CE2 TYR A 9 -2.586 -6.683 0.913 1.00 0.00 C ATOM 134 CZ TYR A 9 -2.917 -7.938 1.372 1.00 0.00 C ATOM 135 OH TYR A 9 -2.727 -9.037 0.563 1.00 0.00 O ATOM 0 H TYR A 9 -5.821 -3.552 3.026 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.910 -5.267 5.241 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.316 -3.613 3.258 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.627 -4.491 4.609 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.006 -7.118 4.450 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -2.511 -4.605 1.361 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -3.692 -9.081 3.003 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.184 -6.558 -0.082 1.00 0.00 H new ATOM 0 HH TYR A 9 -1.898 -8.927 0.051 1.00 0.00 H new ATOM 145 N GLN A 10 -4.001 -3.219 6.620 1.00 0.00 N ATOM 146 CA GLN A 10 -3.700 -2.045 7.419 1.00 0.00 C ATOM 147 C GLN A 10 -2.216 -1.737 7.323 1.00 0.00 C ATOM 148 O GLN A 10 -1.382 -2.628 7.437 1.00 0.00 O ATOM 149 CB GLN A 10 -4.107 -2.242 8.882 1.00 0.00 C ATOM 150 CG GLN A 10 -3.548 -1.169 9.808 1.00 0.00 C ATOM 151 CD GLN A 10 -4.205 -1.160 11.172 1.00 0.00 C ATOM 152 OE1 GLN A 10 -3.760 -1.845 12.093 1.00 0.00 O ATOM 153 NE2 GLN A 10 -5.265 -0.377 11.311 1.00 0.00 N ATOM 0 H GLN A 10 -3.651 -4.097 7.003 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.276 -1.206 7.029 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.195 -2.244 8.953 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.764 -3.220 9.220 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -2.476 -1.324 9.929 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.678 -0.192 9.342 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.599 0.174 10.520 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -5.746 -0.325 12.209 1.00 0.00 H new ATOM 162 N ALA A 11 -1.898 -0.479 7.107 1.00 0.00 N ATOM 163 CA ALA A 11 -0.524 -0.053 6.945 1.00 0.00 C ATOM 164 C ALA A 11 0.236 -0.131 8.260 1.00 0.00 C ATOM 165 O ALA A 11 -0.193 0.404 9.283 1.00 0.00 O ATOM 166 CB ALA A 11 -0.487 1.357 6.402 1.00 0.00 C ATOM 0 H ALA A 11 -2.581 0.275 7.039 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.038 -0.725 6.238 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.549 1.673 6.282 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.990 1.388 5.436 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.993 2.028 7.096 1.00 0.00 H new ATOM 172 N LEU A 12 1.370 -0.799 8.204 1.00 0.00 N ATOM 173 CA LEU A 12 2.228 -0.990 9.356 1.00 0.00 C ATOM 174 C LEU A 12 3.113 0.228 9.582 1.00 0.00 C ATOM 175 O LEU A 12 3.464 0.551 10.715 1.00 0.00 O ATOM 176 CB LEU A 12 3.094 -2.228 9.133 1.00 0.00 C ATOM 177 CG LEU A 12 2.355 -3.557 9.248 1.00 0.00 C ATOM 178 CD1 LEU A 12 2.930 -4.582 8.284 1.00 0.00 C ATOM 179 CD2 LEU A 12 2.431 -4.076 10.673 1.00 0.00 C ATOM 0 H LEU A 12 1.725 -1.229 7.350 1.00 0.00 H new ATOM 0 HA LEU A 12 1.607 -1.125 10.241 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.545 -2.164 8.143 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.909 -2.218 9.856 1.00 0.00 H new ATOM 0 HG LEU A 12 1.310 -3.391 8.986 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.386 -5.521 8.385 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.833 -4.215 7.262 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.983 -4.746 8.513 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.900 -5.025 10.743 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.475 -4.222 10.952 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.973 -3.353 11.348 1.00 0.00 H new ATOM 191 N TYR A 13 3.469 0.898 8.494 1.00 0.00 N ATOM 192 CA TYR A 13 4.409 2.009 8.549 1.00 0.00 C ATOM 193 C TYR A 13 4.012 3.073 7.539 1.00 0.00 C ATOM 194 O TYR A 13 3.196 2.821 6.651 1.00 0.00 O ATOM 195 CB TYR A 13 5.833 1.524 8.239 1.00 0.00 C ATOM 196 CG TYR A 13 6.272 0.329 9.053 1.00 0.00 C ATOM 197 CD1 TYR A 13 6.726 0.476 10.357 1.00 0.00 C ATOM 198 CD2 TYR A 13 6.222 -0.949 8.514 1.00 0.00 C ATOM 199 CE1 TYR A 13 7.119 -0.621 11.099 1.00 0.00 C ATOM 200 CE2 TYR A 13 6.610 -2.046 9.249 1.00 0.00 C ATOM 201 CZ TYR A 13 7.057 -1.879 10.539 1.00 0.00 C ATOM 202 OH TYR A 13 7.447 -2.978 11.268 1.00 0.00 O ATOM 0 H TYR A 13 3.119 0.690 7.559 1.00 0.00 H new ATOM 0 HA TYR A 13 4.386 2.430 9.554 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.896 1.271 7.181 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.530 2.344 8.413 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.772 1.461 10.797 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.873 -1.085 7.501 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.473 -0.494 12.112 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.564 -3.034 8.815 1.00 0.00 H new ATOM 0 HH TYR A 13 7.339 -3.786 10.724 1.00 0.00 H new ATOM 212 N SER A 14 4.585 4.256 7.677 1.00 0.00 N ATOM 213 CA SER A 14 4.342 5.330 6.733 1.00 0.00 C ATOM 214 C SER A 14 5.409 5.312 5.640 1.00 0.00 C ATOM 215 O SER A 14 6.589 5.561 5.901 1.00 0.00 O ATOM 216 CB SER A 14 4.336 6.675 7.451 1.00 0.00 C ATOM 217 OG SER A 14 3.368 6.690 8.489 1.00 0.00 O ATOM 0 H SER A 14 5.223 4.496 8.436 1.00 0.00 H new ATOM 0 HA SER A 14 3.365 5.183 6.273 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.324 6.875 7.866 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.123 7.472 6.738 1.00 0.00 H new ATOM 0 HG SER A 14 3.383 7.561 8.937 1.00 0.00 H new ATOM 223 N TYR A 15 4.985 5.019 4.425 1.00 0.00 N ATOM 224 CA TYR A 15 5.902 4.855 3.307 1.00 0.00 C ATOM 225 C TYR A 15 5.715 5.961 2.282 1.00 0.00 C ATOM 226 O TYR A 15 4.592 6.355 1.962 1.00 0.00 O ATOM 227 CB TYR A 15 5.693 3.484 2.654 1.00 0.00 C ATOM 228 CG TYR A 15 6.441 3.277 1.353 1.00 0.00 C ATOM 229 CD1 TYR A 15 7.782 2.916 1.336 1.00 0.00 C ATOM 230 CD2 TYR A 15 5.789 3.429 0.141 1.00 0.00 C ATOM 231 CE1 TYR A 15 8.448 2.715 0.139 1.00 0.00 C ATOM 232 CE2 TYR A 15 6.443 3.227 -1.054 1.00 0.00 C ATOM 233 CZ TYR A 15 7.771 2.871 -1.052 1.00 0.00 C ATOM 234 OH TYR A 15 8.421 2.670 -2.248 1.00 0.00 O ATOM 0 H TYR A 15 4.003 4.888 4.184 1.00 0.00 H new ATOM 0 HA TYR A 15 6.921 4.917 3.688 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.999 2.711 3.359 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.628 3.344 2.470 1.00 0.00 H new ATOM 0 HD1 TYR A 15 8.312 2.790 2.269 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.747 3.712 0.133 1.00 0.00 H new ATOM 0 HE1 TYR A 15 9.492 2.438 0.138 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.915 3.348 -1.988 1.00 0.00 H new ATOM 0 HH TYR A 15 7.797 2.820 -2.989 1.00 0.00 H new ATOM 244 N ILE A 16 6.829 6.442 1.771 1.00 0.00 N ATOM 245 CA ILE A 16 6.834 7.468 0.752 1.00 0.00 C ATOM 246 C ILE A 16 7.129 6.829 -0.599 1.00 0.00 C ATOM 247 O ILE A 16 8.231 6.329 -0.829 1.00 0.00 O ATOM 248 CB ILE A 16 7.883 8.553 1.065 1.00 0.00 C ATOM 249 CG1 ILE A 16 7.552 9.244 2.394 1.00 0.00 C ATOM 250 CG2 ILE A 16 7.963 9.569 -0.067 1.00 0.00 C ATOM 251 CD1 ILE A 16 6.187 9.898 2.420 1.00 0.00 C ATOM 0 H ILE A 16 7.759 6.131 2.052 1.00 0.00 H new ATOM 0 HA ILE A 16 5.855 7.946 0.729 1.00 0.00 H new ATOM 0 HB ILE A 16 8.858 8.075 1.157 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.608 8.510 3.198 1.00 0.00 H new ATOM 0 HG13 ILE A 16 8.310 10.000 2.599 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.709 10.325 0.175 1.00 0.00 H new ATOM 0 HG22 ILE A 16 8.245 9.063 -0.990 1.00 0.00 H new ATOM 0 HG23 ILE A 16 6.992 10.046 -0.197 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.026 10.365 3.392 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.132 10.657 1.639 1.00 0.00 H new ATOM 0 HD13 ILE A 16 5.419 9.144 2.248 1.00 0.00 H new ATOM 263 N PRO A 17 6.129 6.800 -1.485 1.00 0.00 N ATOM 264 CA PRO A 17 6.234 6.148 -2.793 1.00 0.00 C ATOM 265 C PRO A 17 7.391 6.667 -3.629 1.00 0.00 C ATOM 266 O PRO A 17 7.661 7.870 -3.680 1.00 0.00 O ATOM 267 CB PRO A 17 4.899 6.482 -3.463 1.00 0.00 C ATOM 268 CG PRO A 17 3.968 6.723 -2.330 1.00 0.00 C ATOM 269 CD PRO A 17 4.798 7.390 -1.274 1.00 0.00 C ATOM 0 HA PRO A 17 6.428 5.080 -2.692 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.984 7.361 -4.102 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.554 5.662 -4.093 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.134 7.356 -2.633 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.542 5.788 -1.964 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.812 8.473 -1.395 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.419 7.186 -0.273 1.00 0.00 H new ATOM 277 N GLN A 18 8.062 5.738 -4.287 1.00 0.00 N ATOM 278 CA GLN A 18 9.177 6.049 -5.156 1.00 0.00 C ATOM 279 C GLN A 18 8.641 6.363 -6.534 1.00 0.00 C ATOM 280 O GLN A 18 9.168 7.211 -7.254 1.00 0.00 O ATOM 281 CB GLN A 18 10.137 4.865 -5.224 1.00 0.00 C ATOM 282 CG GLN A 18 10.694 4.459 -3.871 1.00 0.00 C ATOM 283 CD GLN A 18 11.525 3.190 -3.932 1.00 0.00 C ATOM 284 OE1 GLN A 18 11.606 2.445 -2.956 1.00 0.00 O ATOM 285 NE2 GLN A 18 12.148 2.932 -5.074 1.00 0.00 N ATOM 0 H GLN A 18 7.846 4.743 -4.231 1.00 0.00 H new ATOM 0 HA GLN A 18 9.721 6.909 -4.765 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.620 4.013 -5.666 1.00 0.00 H new ATOM 0 HB3 GLN A 18 10.964 5.116 -5.888 1.00 0.00 H new ATOM 0 HG2 GLN A 18 11.307 5.270 -3.478 1.00 0.00 H new ATOM 0 HG3 GLN A 18 9.870 4.314 -3.173 1.00 0.00 H new ATOM 0 HE21 GLN A 18 12.056 3.574 -5.861 1.00 0.00 H new ATOM 0 HE22 GLN A 18 12.719 2.091 -5.165 1.00 0.00 H new ATOM 294 N ASN A 19 7.573 5.669 -6.874 1.00 0.00 N ATOM 295 CA ASN A 19 6.859 5.892 -8.111 1.00 0.00 C ATOM 296 C ASN A 19 5.618 6.716 -7.847 1.00 0.00 C ATOM 297 O ASN A 19 4.973 6.575 -6.810 1.00 0.00 O ATOM 298 CB ASN A 19 6.458 4.557 -8.735 1.00 0.00 C ATOM 299 CG ASN A 19 7.527 3.985 -9.641 1.00 0.00 C ATOM 300 OD1 ASN A 19 8.428 3.278 -9.189 1.00 0.00 O ATOM 301 ND2 ASN A 19 7.413 4.252 -10.933 1.00 0.00 N ATOM 0 H ASN A 19 7.175 4.930 -6.294 1.00 0.00 H new ATOM 0 HA ASN A 19 7.512 6.428 -8.800 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.240 3.842 -7.942 1.00 0.00 H new ATOM 0 HB3 ASN A 19 5.539 4.690 -9.305 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.087 3.867 -11.595 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.651 4.843 -11.266 1.00 0.00 H new ATOM 308 N ASP A 20 5.277 7.568 -8.797 1.00 0.00 N ATOM 309 CA ASP A 20 4.069 8.380 -8.705 1.00 0.00 C ATOM 310 C ASP A 20 2.844 7.502 -8.948 1.00 0.00 C ATOM 311 O ASP A 20 1.703 7.938 -8.821 1.00 0.00 O ATOM 312 CB ASP A 20 4.135 9.522 -9.720 1.00 0.00 C ATOM 313 CG ASP A 20 2.968 10.482 -9.608 1.00 0.00 C ATOM 314 OD1 ASP A 20 2.884 11.205 -8.595 1.00 0.00 O ATOM 315 OD2 ASP A 20 2.139 10.528 -10.540 1.00 0.00 O ATOM 0 H ASP A 20 5.821 7.719 -9.647 1.00 0.00 H new ATOM 0 HA ASP A 20 3.991 8.813 -7.708 1.00 0.00 H new ATOM 0 HB2 ASP A 20 5.066 10.072 -9.580 1.00 0.00 H new ATOM 0 HB3 ASP A 20 4.160 9.105 -10.727 1.00 0.00 H new ATOM 320 N ASP A 21 3.116 6.249 -9.285 1.00 0.00 N ATOM 321 CA ASP A 21 2.090 5.251 -9.531 1.00 0.00 C ATOM 322 C ASP A 21 1.673 4.582 -8.227 1.00 0.00 C ATOM 323 O ASP A 21 0.699 3.827 -8.185 1.00 0.00 O ATOM 324 CB ASP A 21 2.642 4.175 -10.465 1.00 0.00 C ATOM 325 CG ASP A 21 3.337 4.738 -11.689 1.00 0.00 C ATOM 326 OD1 ASP A 21 4.548 5.045 -11.605 1.00 0.00 O ATOM 327 OD2 ASP A 21 2.683 4.853 -12.747 1.00 0.00 O ATOM 0 H ASP A 21 4.066 5.895 -9.396 1.00 0.00 H new ATOM 0 HA ASP A 21 1.229 5.746 -9.980 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.344 3.551 -9.913 1.00 0.00 H new ATOM 0 HB3 ASP A 21 1.825 3.529 -10.786 1.00 0.00 H new ATOM 332 N GLU A 22 2.422 4.850 -7.168 1.00 0.00 N ATOM 333 CA GLU A 22 2.237 4.144 -5.909 1.00 0.00 C ATOM 334 C GLU A 22 1.312 4.891 -4.958 1.00 0.00 C ATOM 335 O GLU A 22 1.039 6.076 -5.128 1.00 0.00 O ATOM 336 CB GLU A 22 3.584 3.887 -5.234 1.00 0.00 C ATOM 337 CG GLU A 22 4.451 2.882 -5.971 1.00 0.00 C ATOM 338 CD GLU A 22 5.826 2.717 -5.353 1.00 0.00 C ATOM 339 OE1 GLU A 22 6.528 3.732 -5.167 1.00 0.00 O ATOM 340 OE2 GLU A 22 6.212 1.566 -5.060 1.00 0.00 O ATOM 0 H GLU A 22 3.163 5.551 -7.155 1.00 0.00 H new ATOM 0 HA GLU A 22 1.764 3.191 -6.146 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.125 4.830 -5.151 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.410 3.529 -4.219 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.946 1.916 -5.983 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.561 3.198 -7.008 1.00 0.00 H new ATOM 347 N LEU A 23 0.845 4.166 -3.954 1.00 0.00 N ATOM 348 CA LEU A 23 -0.076 4.690 -2.960 1.00 0.00 C ATOM 349 C LEU A 23 0.702 5.092 -1.719 1.00 0.00 C ATOM 350 O LEU A 23 1.617 4.382 -1.296 1.00 0.00 O ATOM 351 CB LEU A 23 -1.127 3.615 -2.617 1.00 0.00 C ATOM 352 CG LEU A 23 -2.432 4.112 -1.970 1.00 0.00 C ATOM 353 CD1 LEU A 23 -2.224 4.515 -0.523 1.00 0.00 C ATOM 354 CD2 LEU A 23 -2.991 5.271 -2.761 1.00 0.00 C ATOM 0 H LEU A 23 1.097 3.189 -3.805 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.590 5.567 -3.353 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.382 3.082 -3.533 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.667 2.891 -1.945 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.146 3.288 -1.982 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.168 4.860 -0.102 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.865 3.657 0.046 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.489 5.318 -0.471 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.914 5.617 -2.297 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.266 6.085 -2.776 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.197 4.949 -3.782 1.00 0.00 H new ATOM 366 N GLU A 24 0.340 6.225 -1.141 1.00 0.00 N ATOM 367 CA GLU A 24 1.006 6.699 0.052 1.00 0.00 C ATOM 368 C GLU A 24 0.536 5.934 1.267 1.00 0.00 C ATOM 369 O GLU A 24 -0.599 6.092 1.719 1.00 0.00 O ATOM 370 CB GLU A 24 0.777 8.185 0.264 1.00 0.00 C ATOM 371 CG GLU A 24 1.993 9.007 -0.075 1.00 0.00 C ATOM 372 CD GLU A 24 1.904 10.418 0.460 1.00 0.00 C ATOM 373 OE1 GLU A 24 1.455 10.590 1.615 1.00 0.00 O ATOM 374 OE2 GLU A 24 2.274 11.360 -0.264 1.00 0.00 O ATOM 0 H GLU A 24 -0.409 6.829 -1.480 1.00 0.00 H new ATOM 0 HA GLU A 24 2.074 6.532 -0.086 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.062 8.512 -0.350 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.500 8.363 1.303 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.880 8.523 0.332 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.116 9.039 -1.158 1.00 0.00 H new ATOM 381 N LEU A 25 1.420 5.109 1.788 1.00 0.00 N ATOM 382 CA LEU A 25 1.105 4.299 2.945 1.00 0.00 C ATOM 383 C LEU A 25 1.414 5.090 4.195 1.00 0.00 C ATOM 384 O LEU A 25 2.451 5.736 4.282 1.00 0.00 O ATOM 385 CB LEU A 25 1.914 3.004 2.932 1.00 0.00 C ATOM 386 CG LEU A 25 1.766 2.169 1.659 1.00 0.00 C ATOM 387 CD1 LEU A 25 2.795 1.055 1.628 1.00 0.00 C ATOM 388 CD2 LEU A 25 0.359 1.598 1.563 1.00 0.00 C ATOM 0 H LEU A 25 2.365 4.982 1.427 1.00 0.00 H new ATOM 0 HA LEU A 25 0.047 4.038 2.924 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.967 3.249 3.069 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.614 2.396 3.786 1.00 0.00 H new ATOM 0 HG LEU A 25 1.938 2.817 0.799 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.673 0.472 0.715 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.797 1.484 1.654 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.656 0.407 2.493 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.268 1.006 0.652 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.163 0.965 2.428 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.364 2.414 1.539 1.00 0.00 H new ATOM 400 N ARG A 26 0.514 5.062 5.149 1.00 0.00 N ATOM 401 CA ARG A 26 0.711 5.789 6.385 1.00 0.00 C ATOM 402 C ARG A 26 0.345 4.902 7.554 1.00 0.00 C ATOM 403 O ARG A 26 -0.633 4.163 7.496 1.00 0.00 O ATOM 404 CB ARG A 26 -0.127 7.072 6.384 1.00 0.00 C ATOM 405 CG ARG A 26 0.262 8.032 5.274 1.00 0.00 C ATOM 406 CD ARG A 26 -0.727 9.171 5.136 1.00 0.00 C ATOM 407 NE ARG A 26 -0.477 9.947 3.919 1.00 0.00 N ATOM 408 CZ ARG A 26 -1.372 10.737 3.327 1.00 0.00 C ATOM 409 NH1 ARG A 26 -2.573 10.921 3.864 1.00 0.00 N ATOM 410 NH2 ARG A 26 -1.046 11.368 2.206 1.00 0.00 N ATOM 0 H ARG A 26 -0.363 4.544 5.095 1.00 0.00 H new ATOM 0 HA ARG A 26 1.759 6.074 6.477 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.180 6.812 6.280 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.016 7.573 7.346 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.254 8.436 5.475 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.324 7.489 4.331 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.742 8.774 5.115 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.658 9.823 6.007 1.00 0.00 H new ATOM 0 HE ARG A 26 0.448 9.878 3.495 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -2.818 10.455 4.738 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.250 11.528 3.402 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.116 11.246 1.804 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.725 11.975 1.746 1.00 0.00 H new ATOM 424 N ASP A 27 1.146 4.992 8.604 1.00 0.00 N ATOM 425 CA ASP A 27 0.998 4.157 9.793 1.00 0.00 C ATOM 426 C ASP A 27 -0.443 4.137 10.305 1.00 0.00 C ATOM 427 O ASP A 27 -0.943 5.128 10.835 1.00 0.00 O ATOM 428 CB ASP A 27 1.958 4.658 10.877 1.00 0.00 C ATOM 429 CG ASP A 27 1.739 4.005 12.228 1.00 0.00 C ATOM 430 OD1 ASP A 27 2.189 2.857 12.422 1.00 0.00 O ATOM 431 OD2 ASP A 27 1.140 4.656 13.111 1.00 0.00 O ATOM 0 H ASP A 27 1.923 5.650 8.659 1.00 0.00 H new ATOM 0 HA ASP A 27 1.247 3.129 9.528 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.983 4.475 10.556 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.844 5.737 10.981 1.00 0.00 H new ATOM 436 N GLY A 28 -1.112 3.004 10.100 1.00 0.00 N ATOM 437 CA GLY A 28 -2.450 2.813 10.625 1.00 0.00 C ATOM 438 C GLY A 28 -3.561 2.998 9.604 1.00 0.00 C ATOM 439 O GLY A 28 -4.731 2.766 9.919 1.00 0.00 O ATOM 0 H GLY A 28 -0.745 2.210 9.575 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.522 1.809 11.044 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.608 3.513 11.446 1.00 0.00 H new ATOM 443 N ASP A 29 -3.220 3.414 8.392 1.00 0.00 N ATOM 444 CA ASP A 29 -4.230 3.577 7.346 1.00 0.00 C ATOM 445 C ASP A 29 -4.552 2.233 6.708 1.00 0.00 C ATOM 446 O ASP A 29 -3.710 1.344 6.666 1.00 0.00 O ATOM 447 CB ASP A 29 -3.776 4.562 6.264 1.00 0.00 C ATOM 448 CG ASP A 29 -4.879 4.832 5.250 1.00 0.00 C ATOM 449 OD1 ASP A 29 -6.060 4.907 5.667 1.00 0.00 O ATOM 450 OD2 ASP A 29 -4.576 4.984 4.048 1.00 0.00 O ATOM 0 H ASP A 29 -2.268 3.643 8.108 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.124 3.982 7.820 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.472 5.500 6.730 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -2.901 4.162 5.752 1.00 0.00 H new ATOM 455 N ILE A 30 -5.773 2.079 6.236 1.00 0.00 N ATOM 456 CA ILE A 30 -6.182 0.846 5.589 1.00 0.00 C ATOM 457 C ILE A 30 -6.212 1.030 4.081 1.00 0.00 C ATOM 458 O ILE A 30 -6.629 2.070 3.577 1.00 0.00 O ATOM 459 CB ILE A 30 -7.566 0.361 6.091 1.00 0.00 C ATOM 460 CG1 ILE A 30 -7.463 -0.169 7.518 1.00 0.00 C ATOM 461 CG2 ILE A 30 -8.148 -0.711 5.181 1.00 0.00 C ATOM 462 CD1 ILE A 30 -7.420 0.910 8.574 1.00 0.00 C ATOM 0 H ILE A 30 -6.500 2.792 6.288 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.449 0.082 5.848 1.00 0.00 H new ATOM 0 HB ILE A 30 -8.237 1.219 6.075 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.314 -0.821 7.714 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -6.566 -0.782 7.603 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -9.118 -1.026 5.565 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -8.269 -0.308 4.175 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -7.474 -1.567 5.150 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.347 0.451 9.560 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.553 1.549 8.406 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -8.329 1.509 8.519 1.00 0.00 H new ATOM 474 N VAL A 31 -5.745 0.025 3.370 1.00 0.00 N ATOM 475 CA VAL A 31 -5.769 0.043 1.916 1.00 0.00 C ATOM 476 C VAL A 31 -6.407 -1.228 1.378 1.00 0.00 C ATOM 477 O VAL A 31 -6.022 -2.338 1.754 1.00 0.00 O ATOM 478 CB VAL A 31 -4.352 0.221 1.319 1.00 0.00 C ATOM 479 CG1 VAL A 31 -4.339 -0.099 -0.169 1.00 0.00 C ATOM 480 CG2 VAL A 31 -3.866 1.640 1.539 1.00 0.00 C ATOM 0 H VAL A 31 -5.342 -0.820 3.775 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.368 0.901 1.611 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.684 -0.474 1.828 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.331 0.035 -0.561 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.654 -1.131 -0.322 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.023 0.570 -0.691 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.868 1.753 1.115 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.548 2.338 1.053 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.832 1.851 2.608 1.00 0.00 H new ATOM 490 N ASP A 32 -7.389 -1.056 0.505 1.00 0.00 N ATOM 491 CA ASP A 32 -8.072 -2.185 -0.110 1.00 0.00 C ATOM 492 C ASP A 32 -7.300 -2.635 -1.332 1.00 0.00 C ATOM 493 O ASP A 32 -7.176 -1.885 -2.294 1.00 0.00 O ATOM 494 CB ASP A 32 -9.489 -1.801 -0.549 1.00 0.00 C ATOM 495 CG ASP A 32 -10.293 -1.111 0.534 1.00 0.00 C ATOM 496 OD1 ASP A 32 -10.567 -1.747 1.574 1.00 0.00 O ATOM 497 OD2 ASP A 32 -10.672 0.067 0.339 1.00 0.00 O ATOM 0 H ASP A 32 -7.731 -0.143 0.206 1.00 0.00 H new ATOM 0 HA ASP A 32 -8.132 -2.986 0.627 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -9.426 -1.145 -1.417 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -10.018 -2.700 -0.866 1.00 0.00 H new ATOM 502 N VAL A 33 -6.786 -3.850 -1.299 1.00 0.00 N ATOM 503 CA VAL A 33 -6.014 -4.374 -2.411 1.00 0.00 C ATOM 504 C VAL A 33 -6.917 -5.061 -3.431 1.00 0.00 C ATOM 505 O VAL A 33 -7.677 -5.976 -3.105 1.00 0.00 O ATOM 506 CB VAL A 33 -4.903 -5.341 -1.941 1.00 0.00 C ATOM 507 CG1 VAL A 33 -5.446 -6.403 -0.998 1.00 0.00 C ATOM 508 CG2 VAL A 33 -4.203 -5.977 -3.133 1.00 0.00 C ATOM 0 H VAL A 33 -6.889 -4.493 -0.514 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.531 -3.522 -2.890 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.170 -4.757 -1.385 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -4.636 -7.064 -0.689 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -5.878 -5.923 -0.120 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.214 -6.984 -1.508 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.425 -6.654 -2.780 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.928 -6.535 -3.725 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.754 -5.198 -3.749 1.00 0.00 H new ATOM 518 N MET A 34 -6.815 -4.607 -4.670 1.00 0.00 N ATOM 519 CA MET A 34 -7.622 -5.126 -5.758 1.00 0.00 C ATOM 520 C MET A 34 -6.801 -6.050 -6.649 1.00 0.00 C ATOM 521 O MET A 34 -7.302 -7.054 -7.156 1.00 0.00 O ATOM 522 CB MET A 34 -8.183 -3.982 -6.604 1.00 0.00 C ATOM 523 CG MET A 34 -7.118 -3.179 -7.329 1.00 0.00 C ATOM 524 SD MET A 34 -7.754 -2.328 -8.780 1.00 0.00 S ATOM 525 CE MET A 34 -7.984 -3.722 -9.880 1.00 0.00 C ATOM 0 H MET A 34 -6.169 -3.868 -4.948 1.00 0.00 H new ATOM 0 HA MET A 34 -8.445 -5.690 -5.320 1.00 0.00 H new ATOM 0 HB2 MET A 34 -8.878 -4.391 -7.337 1.00 0.00 H new ATOM 0 HB3 MET A 34 -8.755 -3.313 -5.961 1.00 0.00 H new ATOM 0 HG2 MET A 34 -6.691 -2.448 -6.643 1.00 0.00 H new ATOM 0 HG3 MET A 34 -6.309 -3.845 -7.629 1.00 0.00 H new ATOM 0 HE1 MET A 34 -7.550 -3.493 -10.853 1.00 0.00 H new ATOM 0 HE2 MET A 34 -7.493 -4.601 -9.461 1.00 0.00 H new ATOM 0 HE3 MET A 34 -9.049 -3.922 -9.996 1.00 0.00 H new ATOM 535 N GLU A 35 -5.536 -5.706 -6.839 1.00 0.00 N ATOM 536 CA GLU A 35 -4.686 -6.451 -7.743 1.00 0.00 C ATOM 537 C GLU A 35 -3.458 -6.953 -7.017 1.00 0.00 C ATOM 538 O GLU A 35 -2.891 -6.261 -6.170 1.00 0.00 O ATOM 539 CB GLU A 35 -4.289 -5.580 -8.931 1.00 0.00 C ATOM 540 CG GLU A 35 -3.588 -6.348 -10.031 1.00 0.00 C ATOM 541 CD GLU A 35 -4.494 -7.375 -10.670 1.00 0.00 C ATOM 542 OE1 GLU A 35 -5.441 -6.976 -11.379 1.00 0.00 O ATOM 543 OE2 GLU A 35 -4.279 -8.585 -10.440 1.00 0.00 O ATOM 0 H GLU A 35 -5.081 -4.918 -6.379 1.00 0.00 H new ATOM 0 HA GLU A 35 -5.240 -7.312 -8.116 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -5.182 -5.107 -9.340 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.636 -4.780 -8.583 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -3.236 -5.651 -10.792 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -2.708 -6.845 -9.622 1.00 0.00 H new ATOM 550 N LYS A 36 -3.058 -8.159 -7.349 1.00 0.00 N ATOM 551 CA LYS A 36 -1.926 -8.791 -6.698 1.00 0.00 C ATOM 552 C LYS A 36 -0.763 -8.927 -7.666 1.00 0.00 C ATOM 553 O LYS A 36 -0.826 -9.703 -8.621 1.00 0.00 O ATOM 554 CB LYS A 36 -2.318 -10.162 -6.156 1.00 0.00 C ATOM 555 CG LYS A 36 -3.470 -10.119 -5.168 1.00 0.00 C ATOM 556 CD LYS A 36 -3.810 -11.517 -4.679 1.00 0.00 C ATOM 557 CE LYS A 36 -5.076 -11.544 -3.836 1.00 0.00 C ATOM 558 NZ LYS A 36 -4.929 -10.795 -2.562 1.00 0.00 N ATOM 0 H LYS A 36 -3.501 -8.728 -8.071 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.616 -8.161 -5.865 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.590 -10.809 -6.990 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -1.452 -10.613 -5.672 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.206 -9.486 -4.321 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -4.344 -9.671 -5.640 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -3.933 -12.179 -5.536 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.978 -11.906 -4.093 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -5.900 -11.119 -4.410 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -5.340 -12.578 -3.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -5.819 -10.844 -2.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.162 -11.215 -1.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -4.704 -9.801 -2.768 1.00 0.00 H new ATOM 572 N CYS A 37 0.284 -8.157 -7.430 1.00 0.00 N ATOM 573 CA CYS A 37 1.482 -8.235 -8.250 1.00 0.00 C ATOM 574 C CYS A 37 2.325 -9.426 -7.831 1.00 0.00 C ATOM 575 O CYS A 37 2.273 -9.871 -6.683 1.00 0.00 O ATOM 576 CB CYS A 37 2.296 -6.951 -8.118 1.00 0.00 C ATOM 577 SG CYS A 37 3.795 -6.887 -9.128 1.00 0.00 S ATOM 0 H CYS A 37 0.330 -7.470 -6.677 1.00 0.00 H new ATOM 0 HA CYS A 37 1.185 -8.359 -9.291 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.660 -6.107 -8.385 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.575 -6.822 -7.072 1.00 0.00 H new ATOM 0 HG CYS A 37 4.400 -5.753 -8.935 1.00 0.00 H new ATOM 583 N ASP A 38 3.110 -9.917 -8.773 1.00 0.00 N ATOM 584 CA ASP A 38 3.948 -11.089 -8.553 1.00 0.00 C ATOM 585 C ASP A 38 5.192 -10.706 -7.763 1.00 0.00 C ATOM 586 O ASP A 38 5.843 -11.552 -7.155 1.00 0.00 O ATOM 587 CB ASP A 38 4.348 -11.708 -9.898 1.00 0.00 C ATOM 588 CG ASP A 38 4.936 -13.101 -9.763 1.00 0.00 C ATOM 589 OD1 ASP A 38 4.156 -14.079 -9.789 1.00 0.00 O ATOM 590 OD2 ASP A 38 6.176 -13.233 -9.656 1.00 0.00 O ATOM 0 H ASP A 38 3.187 -9.519 -9.709 1.00 0.00 H new ATOM 0 HA ASP A 38 3.382 -11.823 -7.980 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.472 -11.751 -10.546 1.00 0.00 H new ATOM 0 HB3 ASP A 38 5.075 -11.060 -10.387 1.00 0.00 H new ATOM 595 N ASP A 39 5.506 -9.415 -7.763 1.00 0.00 N ATOM 596 CA ASP A 39 6.708 -8.921 -7.101 1.00 0.00 C ATOM 597 C ASP A 39 6.429 -8.568 -5.638 1.00 0.00 C ATOM 598 O ASP A 39 7.347 -8.262 -4.877 1.00 0.00 O ATOM 599 CB ASP A 39 7.266 -7.709 -7.855 1.00 0.00 C ATOM 600 CG ASP A 39 8.699 -7.385 -7.469 1.00 0.00 C ATOM 601 OD1 ASP A 39 9.442 -8.309 -7.077 1.00 0.00 O ATOM 602 OD2 ASP A 39 9.100 -6.209 -7.588 1.00 0.00 O ATOM 0 H ASP A 39 4.945 -8.692 -8.214 1.00 0.00 H new ATOM 0 HA ASP A 39 7.455 -9.715 -7.113 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.217 -7.900 -8.927 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.636 -6.842 -7.657 1.00 0.00 H new ATOM 607 N GLY A 40 5.159 -8.601 -5.244 1.00 0.00 N ATOM 608 CA GLY A 40 4.825 -8.431 -3.839 1.00 0.00 C ATOM 609 C GLY A 40 4.177 -7.098 -3.531 1.00 0.00 C ATOM 610 O GLY A 40 3.512 -6.944 -2.505 1.00 0.00 O ATOM 0 H GLY A 40 4.362 -8.741 -5.865 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.152 -9.233 -3.534 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.732 -8.532 -3.243 1.00 0.00 H new ATOM 614 N TRP A 41 4.373 -6.120 -4.401 1.00 0.00 N ATOM 615 CA TRP A 41 3.738 -4.823 -4.222 1.00 0.00 C ATOM 616 C TRP A 41 2.372 -4.846 -4.883 1.00 0.00 C ATOM 617 O TRP A 41 2.262 -4.894 -6.104 1.00 0.00 O ATOM 618 CB TRP A 41 4.595 -3.701 -4.805 1.00 0.00 C ATOM 619 CG TRP A 41 6.049 -4.055 -4.911 1.00 0.00 C ATOM 620 CD1 TRP A 41 6.747 -4.254 -6.065 1.00 0.00 C ATOM 621 CD2 TRP A 41 6.979 -4.274 -3.833 1.00 0.00 C ATOM 622 NE1 TRP A 41 8.047 -4.574 -5.780 1.00 0.00 N ATOM 623 CE2 TRP A 41 8.219 -4.592 -4.422 1.00 0.00 C ATOM 624 CE3 TRP A 41 6.895 -4.231 -2.433 1.00 0.00 C ATOM 625 CZ2 TRP A 41 9.357 -4.862 -3.669 1.00 0.00 C ATOM 626 CZ3 TRP A 41 8.028 -4.502 -1.688 1.00 0.00 C ATOM 627 CH2 TRP A 41 9.245 -4.813 -2.307 1.00 0.00 C ATOM 0 H TRP A 41 4.961 -6.197 -5.231 1.00 0.00 H new ATOM 0 HA TRP A 41 3.628 -4.628 -3.155 1.00 0.00 H new ATOM 0 HB2 TRP A 41 4.218 -3.443 -5.795 1.00 0.00 H new ATOM 0 HB3 TRP A 41 4.490 -2.812 -4.183 1.00 0.00 H new ATOM 0 HD1 TRP A 41 6.334 -4.171 -7.060 1.00 0.00 H new ATOM 0 HE1 TRP A 41 8.773 -4.768 -6.470 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.962 -3.990 -1.946 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.297 -5.102 -4.144 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.973 -4.473 -0.610 1.00 0.00 H new ATOM 0 HH2 TRP A 41 10.112 -5.018 -1.697 1.00 0.00 H new ATOM 638 N PHE A 42 1.343 -4.803 -4.066 1.00 0.00 N ATOM 639 CA PHE A 42 -0.020 -5.026 -4.519 1.00 0.00 C ATOM 640 C PHE A 42 -0.679 -3.718 -4.935 1.00 0.00 C ATOM 641 O PHE A 42 -0.159 -2.647 -4.670 1.00 0.00 O ATOM 642 CB PHE A 42 -0.828 -5.703 -3.414 1.00 0.00 C ATOM 643 CG PHE A 42 -0.224 -6.990 -2.921 1.00 0.00 C ATOM 644 CD1 PHE A 42 0.224 -7.954 -3.813 1.00 0.00 C ATOM 645 CD2 PHE A 42 -0.106 -7.234 -1.562 1.00 0.00 C ATOM 646 CE1 PHE A 42 0.776 -9.138 -3.357 1.00 0.00 C ATOM 647 CE2 PHE A 42 0.446 -8.415 -1.101 1.00 0.00 C ATOM 648 CZ PHE A 42 0.889 -9.368 -2.001 1.00 0.00 C ATOM 0 H PHE A 42 1.423 -4.613 -3.067 1.00 0.00 H new ATOM 0 HA PHE A 42 0.008 -5.678 -5.392 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -0.927 -5.014 -2.575 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.834 -5.903 -3.783 1.00 0.00 H new ATOM 0 HD1 PHE A 42 0.141 -7.778 -4.875 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.449 -6.493 -0.855 1.00 0.00 H new ATOM 0 HE1 PHE A 42 1.118 -9.882 -4.062 1.00 0.00 H new ATOM 0 HE2 PHE A 42 0.531 -8.593 -0.039 1.00 0.00 H new ATOM 0 HZ PHE A 42 1.322 -10.290 -1.643 1.00 0.00 H new ATOM 658 N VAL A 43 -1.813 -3.813 -5.606 1.00 0.00 N ATOM 659 CA VAL A 43 -2.520 -2.630 -6.079 1.00 0.00 C ATOM 660 C VAL A 43 -3.808 -2.432 -5.308 1.00 0.00 C ATOM 661 O VAL A 43 -4.584 -3.366 -5.141 1.00 0.00 O ATOM 662 CB VAL A 43 -2.822 -2.723 -7.592 1.00 0.00 C ATOM 663 CG1 VAL A 43 -4.036 -1.888 -7.973 1.00 0.00 C ATOM 664 CG2 VAL A 43 -1.630 -2.236 -8.366 1.00 0.00 C ATOM 0 H VAL A 43 -2.267 -4.697 -5.837 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.870 -1.771 -5.911 1.00 0.00 H new ATOM 0 HB VAL A 43 -3.035 -3.765 -7.830 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.218 -1.978 -9.044 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -4.909 -2.244 -7.426 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.852 -0.843 -7.723 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.839 -2.300 -9.434 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.421 -1.200 -8.098 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.764 -2.854 -8.128 1.00 0.00 H new ATOM 674 N GLY A 44 -4.031 -1.214 -4.845 1.00 0.00 N ATOM 675 CA GLY A 44 -5.220 -0.932 -4.075 1.00 0.00 C ATOM 676 C GLY A 44 -5.491 0.547 -3.894 1.00 0.00 C ATOM 677 O GLY A 44 -4.935 1.388 -4.602 1.00 0.00 O ATOM 0 H GLY A 44 -3.411 -0.417 -4.989 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.078 -1.392 -4.566 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -5.126 -1.398 -3.094 1.00 0.00 H new ATOM 681 N THR A 45 -6.355 0.858 -2.941 1.00 0.00 N ATOM 682 CA THR A 45 -6.836 2.210 -2.734 1.00 0.00 C ATOM 683 C THR A 45 -6.784 2.591 -1.256 1.00 0.00 C ATOM 684 O THR A 45 -7.031 1.756 -0.387 1.00 0.00 O ATOM 685 CB THR A 45 -8.281 2.319 -3.250 1.00 0.00 C ATOM 686 OG1 THR A 45 -8.309 2.063 -4.659 1.00 0.00 O ATOM 687 CG2 THR A 45 -8.885 3.679 -2.970 1.00 0.00 C ATOM 0 H THR A 45 -6.742 0.176 -2.289 1.00 0.00 H new ATOM 0 HA THR A 45 -6.192 2.897 -3.283 1.00 0.00 H new ATOM 0 HB THR A 45 -8.877 1.577 -2.720 1.00 0.00 H new ATOM 0 HG1 THR A 45 -9.230 2.131 -4.986 1.00 0.00 H new ATOM 0 HG21 THR A 45 -9.905 3.710 -3.352 1.00 0.00 H new ATOM 0 HG22 THR A 45 -8.894 3.859 -1.895 1.00 0.00 H new ATOM 0 HG23 THR A 45 -8.291 4.449 -3.461 1.00 0.00 H new ATOM 695 N SER A 46 -6.466 3.853 -0.980 1.00 0.00 N ATOM 696 CA SER A 46 -6.423 4.352 0.389 1.00 0.00 C ATOM 697 C SER A 46 -7.843 4.470 0.926 1.00 0.00 C ATOM 698 O SER A 46 -8.722 4.982 0.245 1.00 0.00 O ATOM 699 CB SER A 46 -5.740 5.722 0.435 1.00 0.00 C ATOM 700 OG SER A 46 -5.675 6.230 1.760 1.00 0.00 O ATOM 0 H SER A 46 -6.234 4.549 -1.689 1.00 0.00 H new ATOM 0 HA SER A 46 -5.853 3.656 1.004 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.733 5.641 0.026 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.285 6.422 -0.197 1.00 0.00 H new ATOM 0 HG SER A 46 -5.239 5.572 2.341 1.00 0.00 H new ATOM 706 N ARG A 47 -8.060 3.997 2.143 1.00 0.00 N ATOM 707 CA ARG A 47 -9.389 3.994 2.745 1.00 0.00 C ATOM 708 C ARG A 47 -9.854 5.409 3.075 1.00 0.00 C ATOM 709 O ARG A 47 -11.052 5.685 3.107 1.00 0.00 O ATOM 710 CB ARG A 47 -9.374 3.160 4.024 1.00 0.00 C ATOM 711 CG ARG A 47 -10.744 2.832 4.575 1.00 0.00 C ATOM 712 CD ARG A 47 -10.616 2.054 5.866 1.00 0.00 C ATOM 713 NE ARG A 47 -11.912 1.701 6.432 1.00 0.00 N ATOM 714 CZ ARG A 47 -12.229 1.839 7.718 1.00 0.00 C ATOM 715 NH1 ARG A 47 -11.354 2.366 8.569 1.00 0.00 N ATOM 716 NH2 ARG A 47 -13.424 1.454 8.149 1.00 0.00 N ATOM 0 H ARG A 47 -7.329 3.607 2.739 1.00 0.00 H new ATOM 0 HA ARG A 47 -10.082 3.562 2.023 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -8.842 2.229 3.829 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -8.809 3.697 4.786 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -11.303 3.751 4.750 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -11.307 2.250 3.846 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -10.042 1.145 5.684 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -10.055 2.646 6.590 1.00 0.00 H new ATOM 0 HE ARG A 47 -12.621 1.324 5.803 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -10.437 2.666 8.237 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -11.600 2.471 9.553 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -14.097 1.053 7.496 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -13.669 1.559 9.134 1.00 0.00 H new ATOM 730 N ARG A 48 -8.905 6.299 3.333 1.00 0.00 N ATOM 731 CA ARG A 48 -9.246 7.660 3.740 1.00 0.00 C ATOM 732 C ARG A 48 -9.452 8.580 2.551 1.00 0.00 C ATOM 733 O ARG A 48 -10.489 9.234 2.420 1.00 0.00 O ATOM 734 CB ARG A 48 -8.177 8.260 4.645 1.00 0.00 C ATOM 735 CG ARG A 48 -6.808 7.684 4.444 1.00 0.00 C ATOM 736 CD ARG A 48 -5.847 8.192 5.499 1.00 0.00 C ATOM 737 NE ARG A 48 -6.028 7.485 6.766 1.00 0.00 N ATOM 738 CZ ARG A 48 -5.769 8.006 7.964 1.00 0.00 C ATOM 739 NH1 ARG A 48 -5.323 9.250 8.075 1.00 0.00 N ATOM 740 NH2 ARG A 48 -5.954 7.279 9.060 1.00 0.00 N ATOM 0 H ARG A 48 -7.905 6.109 3.270 1.00 0.00 H new ATOM 0 HA ARG A 48 -10.184 7.580 4.289 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -8.135 9.336 4.475 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -8.472 8.113 5.684 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -6.857 6.596 4.485 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -6.440 7.949 3.453 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -4.822 8.064 5.152 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -6.001 9.260 5.651 1.00 0.00 H new ATOM 0 HE ARG A 48 -6.377 6.527 6.730 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -5.176 9.816 7.239 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -5.127 9.641 8.996 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -6.295 6.321 8.985 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -5.755 7.679 9.977 1.00 0.00 H new ATOM 754 N THR A 49 -8.470 8.609 1.670 1.00 0.00 N ATOM 755 CA THR A 49 -8.485 9.545 0.558 1.00 0.00 C ATOM 756 C THR A 49 -9.011 8.897 -0.724 1.00 0.00 C ATOM 757 O THR A 49 -9.349 9.580 -1.690 1.00 0.00 O ATOM 758 CB THR A 49 -7.073 10.149 0.326 1.00 0.00 C ATOM 759 OG1 THR A 49 -6.723 10.111 -1.054 1.00 0.00 O ATOM 760 CG2 THR A 49 -6.010 9.421 1.130 1.00 0.00 C ATOM 0 H THR A 49 -7.654 7.998 1.701 1.00 0.00 H new ATOM 0 HA THR A 49 -9.169 10.351 0.822 1.00 0.00 H new ATOM 0 HB THR A 49 -7.115 11.185 0.662 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.831 10.498 -1.176 1.00 0.00 H new ATOM 0 HG21 THR A 49 -5.037 9.873 0.940 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.243 9.494 2.192 1.00 0.00 H new ATOM 0 HG23 THR A 49 -5.986 8.372 0.835 1.00 0.00 H new ATOM 768 N LYS A 50 -9.124 7.571 -0.690 1.00 0.00 N ATOM 769 CA LYS A 50 -9.611 6.784 -1.820 1.00 0.00 C ATOM 770 C LYS A 50 -8.736 6.994 -3.050 1.00 0.00 C ATOM 771 O LYS A 50 -9.217 6.991 -4.183 1.00 0.00 O ATOM 772 CB LYS A 50 -11.084 7.084 -2.144 1.00 0.00 C ATOM 773 CG LYS A 50 -12.042 6.950 -0.962 1.00 0.00 C ATOM 774 CD LYS A 50 -11.755 5.734 -0.080 1.00 0.00 C ATOM 775 CE LYS A 50 -11.697 4.419 -0.851 1.00 0.00 C ATOM 776 NZ LYS A 50 -12.998 4.053 -1.471 1.00 0.00 N ATOM 0 H LYS A 50 -8.879 7.010 0.126 1.00 0.00 H new ATOM 0 HA LYS A 50 -9.550 5.736 -1.526 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -11.155 8.098 -2.538 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.411 6.411 -2.936 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.984 7.852 -0.353 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -13.063 6.884 -1.338 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -10.806 5.885 0.435 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -12.526 5.662 0.687 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -10.938 4.493 -1.629 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -11.385 3.622 -0.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -12.898 3.152 -1.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -13.720 3.953 -0.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -13.287 4.798 -2.137 1.00 0.00 H new ATOM 790 N GLN A 51 -7.442 7.158 -2.811 1.00 0.00 N ATOM 791 CA GLN A 51 -6.472 7.283 -3.881 1.00 0.00 C ATOM 792 C GLN A 51 -6.055 5.896 -4.347 1.00 0.00 C ATOM 793 O GLN A 51 -5.999 4.959 -3.550 1.00 0.00 O ATOM 794 CB GLN A 51 -5.258 8.109 -3.431 1.00 0.00 C ATOM 795 CG GLN A 51 -4.823 7.853 -1.994 1.00 0.00 C ATOM 796 CD GLN A 51 -3.646 8.714 -1.575 1.00 0.00 C ATOM 797 OE1 GLN A 51 -3.482 9.831 -2.052 1.00 0.00 O ATOM 798 NE2 GLN A 51 -2.826 8.205 -0.667 1.00 0.00 N ATOM 0 H GLN A 51 -7.041 7.207 -1.875 1.00 0.00 H new ATOM 0 HA GLN A 51 -6.928 7.813 -4.717 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -4.421 7.894 -4.095 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.491 9.168 -3.544 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -5.663 8.043 -1.325 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -4.557 6.802 -1.881 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.995 7.271 -0.293 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.025 8.747 -0.342 1.00 0.00 H new ATOM 807 N PHE A 52 -5.773 5.771 -5.628 1.00 0.00 N ATOM 808 CA PHE A 52 -5.560 4.468 -6.240 1.00 0.00 C ATOM 809 C PHE A 52 -4.165 4.355 -6.849 1.00 0.00 C ATOM 810 O PHE A 52 -3.647 5.309 -7.431 1.00 0.00 O ATOM 811 CB PHE A 52 -6.640 4.220 -7.303 1.00 0.00 C ATOM 812 CG PHE A 52 -6.404 3.013 -8.166 1.00 0.00 C ATOM 813 CD1 PHE A 52 -6.402 1.737 -7.624 1.00 0.00 C ATOM 814 CD2 PHE A 52 -6.186 3.159 -9.526 1.00 0.00 C ATOM 815 CE1 PHE A 52 -6.189 0.633 -8.423 1.00 0.00 C ATOM 816 CE2 PHE A 52 -5.971 2.057 -10.329 1.00 0.00 C ATOM 817 CZ PHE A 52 -5.975 0.792 -9.777 1.00 0.00 C ATOM 0 H PHE A 52 -5.685 6.558 -6.271 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.634 3.705 -5.465 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -7.603 4.111 -6.805 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -6.710 5.100 -7.943 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -6.569 1.606 -6.565 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -6.184 4.147 -9.963 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -6.190 -0.356 -7.989 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.800 2.184 -11.388 1.00 0.00 H new ATOM 0 HZ PHE A 52 -5.811 -0.072 -10.404 1.00 0.00 H new ATOM 827 N GLY A 53 -3.567 3.181 -6.697 1.00 0.00 N ATOM 828 CA GLY A 53 -2.272 2.906 -7.283 1.00 0.00 C ATOM 829 C GLY A 53 -1.716 1.593 -6.794 1.00 0.00 C ATOM 830 O GLY A 53 -2.466 0.703 -6.390 1.00 0.00 O ATOM 0 H GLY A 53 -3.964 2.404 -6.169 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -2.360 2.884 -8.369 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -1.580 3.711 -7.035 1.00 0.00 H new ATOM 834 N THR A 54 -0.406 1.482 -6.813 1.00 0.00 N ATOM 835 CA THR A 54 0.265 0.295 -6.323 1.00 0.00 C ATOM 836 C THR A 54 0.917 0.594 -4.982 1.00 0.00 C ATOM 837 O THR A 54 1.457 1.670 -4.771 1.00 0.00 O ATOM 838 CB THR A 54 1.325 -0.202 -7.330 1.00 0.00 C ATOM 839 OG1 THR A 54 2.137 -1.234 -6.753 1.00 0.00 O ATOM 840 CG2 THR A 54 2.203 0.945 -7.808 1.00 0.00 C ATOM 0 H THR A 54 0.221 2.205 -7.165 1.00 0.00 H new ATOM 0 HA THR A 54 -0.477 -0.494 -6.200 1.00 0.00 H new ATOM 0 HB THR A 54 0.795 -0.615 -8.188 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.800 -1.534 -7.410 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.941 0.568 -8.516 1.00 0.00 H new ATOM 0 HG22 THR A 54 1.584 1.698 -8.296 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.714 1.392 -6.955 1.00 0.00 H new ATOM 848 N PHE A 55 0.851 -0.343 -4.071 1.00 0.00 N ATOM 849 CA PHE A 55 1.410 -0.142 -2.754 1.00 0.00 C ATOM 850 C PHE A 55 2.165 -1.383 -2.307 1.00 0.00 C ATOM 851 O PHE A 55 1.695 -2.509 -2.463 1.00 0.00 O ATOM 852 CB PHE A 55 0.317 0.216 -1.740 1.00 0.00 C ATOM 853 CG PHE A 55 -0.635 -0.909 -1.439 1.00 0.00 C ATOM 854 CD1 PHE A 55 -1.617 -1.264 -2.345 1.00 0.00 C ATOM 855 CD2 PHE A 55 -0.542 -1.612 -0.248 1.00 0.00 C ATOM 856 CE1 PHE A 55 -2.487 -2.301 -2.074 1.00 0.00 C ATOM 857 CE2 PHE A 55 -1.410 -2.648 0.029 1.00 0.00 C ATOM 858 CZ PHE A 55 -2.385 -2.994 -0.886 1.00 0.00 C ATOM 0 H PHE A 55 0.416 -1.254 -4.215 1.00 0.00 H new ATOM 0 HA PHE A 55 2.108 0.694 -2.805 1.00 0.00 H new ATOM 0 HB2 PHE A 55 0.789 0.536 -0.811 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -0.250 1.066 -2.119 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -1.705 -0.724 -3.276 1.00 0.00 H new ATOM 0 HD2 PHE A 55 0.218 -1.346 0.471 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -3.247 -2.570 -2.792 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -1.327 -3.188 0.961 1.00 0.00 H new ATOM 0 HZ PHE A 55 -3.066 -3.805 -0.672 1.00 0.00 H new ATOM 868 N PRO A 56 3.366 -1.185 -1.776 1.00 0.00 N ATOM 869 CA PRO A 56 4.178 -2.273 -1.251 1.00 0.00 C ATOM 870 C PRO A 56 3.466 -3.019 -0.129 1.00 0.00 C ATOM 871 O PRO A 56 3.223 -2.459 0.943 1.00 0.00 O ATOM 872 CB PRO A 56 5.431 -1.566 -0.718 1.00 0.00 C ATOM 873 CG PRO A 56 5.465 -0.257 -1.429 1.00 0.00 C ATOM 874 CD PRO A 56 4.031 0.119 -1.662 1.00 0.00 C ATOM 0 HA PRO A 56 4.396 -3.026 -2.008 1.00 0.00 H new ATOM 0 HB2 PRO A 56 5.377 -1.428 0.362 1.00 0.00 H new ATOM 0 HB3 PRO A 56 6.330 -2.149 -0.920 1.00 0.00 H new ATOM 0 HG2 PRO A 56 5.975 0.499 -0.832 1.00 0.00 H new ATOM 0 HG3 PRO A 56 6.006 -0.338 -2.372 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.628 0.707 -0.838 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.911 0.714 -2.567 1.00 0.00 H new ATOM 882 N GLY A 57 3.140 -4.289 -0.375 1.00 0.00 N ATOM 883 CA GLY A 57 2.488 -5.108 0.637 1.00 0.00 C ATOM 884 C GLY A 57 3.390 -5.341 1.833 1.00 0.00 C ATOM 885 O GLY A 57 2.978 -5.895 2.850 1.00 0.00 O ATOM 0 H GLY A 57 3.317 -4.766 -1.259 1.00 0.00 H new ATOM 0 HA2 GLY A 57 1.569 -4.621 0.963 1.00 0.00 H new ATOM 0 HA3 GLY A 57 2.204 -6.067 0.203 1.00 0.00 H new ATOM 889 N ASN A 58 4.625 -4.888 1.691 1.00 0.00 N ATOM 890 CA ASN A 58 5.648 -5.023 2.711 1.00 0.00 C ATOM 891 C ASN A 58 5.310 -4.189 3.949 1.00 0.00 C ATOM 892 O ASN A 58 5.803 -4.461 5.046 1.00 0.00 O ATOM 893 CB ASN A 58 6.986 -4.562 2.132 1.00 0.00 C ATOM 894 CG ASN A 58 8.173 -5.100 2.901 1.00 0.00 C ATOM 895 OD1 ASN A 58 8.631 -4.497 3.870 1.00 0.00 O ATOM 896 ND2 ASN A 58 8.686 -6.235 2.460 1.00 0.00 N ATOM 0 H ASN A 58 4.948 -4.409 0.850 1.00 0.00 H new ATOM 0 HA ASN A 58 5.705 -6.068 3.015 1.00 0.00 H new ATOM 0 HB2 ASN A 58 7.057 -4.882 1.092 1.00 0.00 H new ATOM 0 HB3 ASN A 58 7.021 -3.473 2.133 1.00 0.00 H new ATOM 0 HD21 ASN A 58 9.495 -6.645 2.928 1.00 0.00 H new ATOM 0 HD22 ASN A 58 8.273 -6.701 1.652 1.00 0.00 H new ATOM 903 N TYR A 59 4.469 -3.172 3.768 1.00 0.00 N ATOM 904 CA TYR A 59 4.149 -2.244 4.850 1.00 0.00 C ATOM 905 C TYR A 59 2.677 -2.281 5.209 1.00 0.00 C ATOM 906 O TYR A 59 2.147 -1.310 5.742 1.00 0.00 O ATOM 907 CB TYR A 59 4.503 -0.811 4.459 1.00 0.00 C ATOM 908 CG TYR A 59 5.919 -0.623 3.982 1.00 0.00 C ATOM 909 CD1 TYR A 59 6.979 -0.582 4.874 1.00 0.00 C ATOM 910 CD2 TYR A 59 6.190 -0.478 2.631 1.00 0.00 C ATOM 911 CE1 TYR A 59 8.274 -0.402 4.431 1.00 0.00 C ATOM 912 CE2 TYR A 59 7.478 -0.297 2.178 1.00 0.00 C ATOM 913 CZ TYR A 59 8.519 -0.260 3.081 1.00 0.00 C ATOM 914 OH TYR A 59 9.808 -0.080 2.639 1.00 0.00 O ATOM 0 H TYR A 59 3.999 -2.971 2.886 1.00 0.00 H new ATOM 0 HA TYR A 59 4.738 -2.560 5.711 1.00 0.00 H new ATOM 0 HB2 TYR A 59 3.822 -0.484 3.673 1.00 0.00 H new ATOM 0 HB3 TYR A 59 4.334 -0.162 5.318 1.00 0.00 H new ATOM 0 HD1 TYR A 59 6.789 -0.693 5.931 1.00 0.00 H new ATOM 0 HD2 TYR A 59 5.377 -0.507 1.921 1.00 0.00 H new ATOM 0 HE1 TYR A 59 9.091 -0.373 5.137 1.00 0.00 H new ATOM 0 HE2 TYR A 59 7.671 -0.185 1.121 1.00 0.00 H new ATOM 0 HH TYR A 59 9.810 0.002 1.662 1.00 0.00 H new ATOM 924 N VAL A 60 2.016 -3.382 4.923 1.00 0.00 N ATOM 925 CA VAL A 60 0.607 -3.513 5.234 1.00 0.00 C ATOM 926 C VAL A 60 0.334 -4.914 5.749 1.00 0.00 C ATOM 927 O VAL A 60 1.086 -5.849 5.461 1.00 0.00 O ATOM 928 CB VAL A 60 -0.305 -3.191 4.025 1.00 0.00 C ATOM 929 CG1 VAL A 60 -0.222 -1.715 3.661 1.00 0.00 C ATOM 930 CG2 VAL A 60 0.058 -4.053 2.832 1.00 0.00 C ATOM 0 H VAL A 60 2.431 -4.200 4.476 1.00 0.00 H new ATOM 0 HA VAL A 60 0.368 -2.780 6.004 1.00 0.00 H new ATOM 0 HB VAL A 60 -1.333 -3.415 4.310 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -0.871 -1.513 2.809 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -0.541 -1.112 4.511 1.00 0.00 H new ATOM 0 HG13 VAL A 60 0.806 -1.461 3.402 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -0.596 -3.809 1.995 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.094 -3.866 2.550 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.063 -5.104 3.093 1.00 0.00 H new ATOM 940 N LYS A 61 -0.723 -5.057 6.516 1.00 0.00 N ATOM 941 CA LYS A 61 -0.994 -6.301 7.205 1.00 0.00 C ATOM 942 C LYS A 61 -2.385 -6.819 6.868 1.00 0.00 C ATOM 943 O LYS A 61 -3.340 -6.044 6.793 1.00 0.00 O ATOM 944 CB LYS A 61 -0.832 -6.088 8.706 1.00 0.00 C ATOM 945 CG LYS A 61 -1.819 -5.103 9.319 1.00 0.00 C ATOM 946 CD LYS A 61 -1.248 -4.445 10.564 1.00 0.00 C ATOM 947 CE LYS A 61 -0.555 -5.451 11.469 1.00 0.00 C ATOM 948 NZ LYS A 61 -1.491 -6.478 12.000 1.00 0.00 N ATOM 0 H LYS A 61 -1.413 -4.324 6.680 1.00 0.00 H new ATOM 0 HA LYS A 61 -0.282 -7.057 6.875 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -0.939 -7.049 9.209 1.00 0.00 H new ATOM 0 HB3 LYS A 61 0.181 -5.736 8.902 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -2.074 -4.338 8.586 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -2.743 -5.622 9.572 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -0.539 -3.670 10.273 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -2.050 -3.953 11.115 1.00 0.00 H new ATOM 0 HE2 LYS A 61 0.244 -5.944 10.915 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -0.088 -4.925 12.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -0.970 -7.140 12.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -2.240 -6.013 12.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -1.918 -7.000 11.209 1.00 0.00 H new ATOM 962 N PRO A 62 -2.503 -8.136 6.642 1.00 0.00 N ATOM 963 CA PRO A 62 -3.765 -8.770 6.260 1.00 0.00 C ATOM 964 C PRO A 62 -4.834 -8.632 7.337 1.00 0.00 C ATOM 965 O PRO A 62 -4.672 -9.121 8.459 1.00 0.00 O ATOM 966 CB PRO A 62 -3.394 -10.244 6.058 1.00 0.00 C ATOM 967 CG PRO A 62 -1.911 -10.261 5.923 1.00 0.00 C ATOM 968 CD PRO A 62 -1.409 -9.113 6.742 1.00 0.00 C ATOM 0 HA PRO A 62 -4.193 -8.305 5.372 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -3.719 -10.851 6.903 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -3.875 -10.652 5.169 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -1.498 -11.205 6.279 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -1.613 -10.156 4.880 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -1.221 -9.405 7.775 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -0.474 -8.714 6.349 1.00 0.00 H new ATOM 976 N LEU A 63 -5.915 -7.948 6.992 1.00 0.00 N ATOM 977 CA LEU A 63 -7.039 -7.773 7.895 1.00 0.00 C ATOM 978 C LEU A 63 -8.175 -8.706 7.496 1.00 0.00 C ATOM 979 O LEU A 63 -7.976 -9.656 6.737 1.00 0.00 O ATOM 980 CB LEU A 63 -7.532 -6.325 7.851 1.00 0.00 C ATOM 981 CG LEU A 63 -6.509 -5.265 8.247 1.00 0.00 C ATOM 982 CD1 LEU A 63 -7.122 -3.886 8.101 1.00 0.00 C ATOM 983 CD2 LEU A 63 -6.029 -5.487 9.672 1.00 0.00 C ATOM 0 H LEU A 63 -6.036 -7.502 6.083 1.00 0.00 H new ATOM 0 HA LEU A 63 -6.713 -8.010 8.908 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -7.879 -6.109 6.840 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -8.395 -6.234 8.510 1.00 0.00 H new ATOM 0 HG LEU A 63 -5.646 -5.343 7.586 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -6.389 -3.130 8.384 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -7.423 -3.729 7.065 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -7.995 -3.806 8.748 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.300 -4.720 9.934 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -6.877 -5.430 10.355 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -5.565 -6.470 9.751 1.00 0.00 H new