USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 436 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 9 ASN : amide:sc= 0.641 K(o=1.2,f=-0.19) USER MOD Set 1.2: A 59 ASN : amide:sc= 0.577 K(o=1.2,f=-0.48) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0.0729 K(o=0.073,f=-1.6!) USER MOD Single : A 16 SER OG : rot 84:sc= 0.147 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 THR OG1 : rot 94:sc= 0.492 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 176:sc= 0.789 (180deg=0.777) USER MOD Single : A 42 GLN : amide:sc= -0.0683 X(o=-0.068,f=-0.068) USER MOD Single : A 44 ASN : amide:sc= 0.649 K(o=0.65,f=-1.2) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot -170:sc= 0 USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 33 N GLU A 3 -22.478 3.433 -0.645 1.00 0.00 N ATOM 34 CA GLU A 3 -21.154 2.847 -0.833 1.00 0.00 C ATOM 35 C GLU A 3 -20.083 3.878 -0.458 1.00 0.00 C ATOM 36 O GLU A 3 -20.433 4.951 0.047 1.00 0.00 O ATOM 37 CB GLU A 3 -21.057 2.293 -2.261 1.00 0.00 C ATOM 38 CG GLU A 3 -21.035 3.334 -3.392 1.00 0.00 C ATOM 39 CD GLU A 3 -21.569 2.783 -4.722 1.00 0.00 C ATOM 40 OE1 GLU A 3 -21.683 1.546 -4.905 1.00 0.00 O ATOM 41 OE2 GLU A 3 -21.952 3.598 -5.594 1.00 0.00 O ATOM 0 HA GLU A 3 -20.981 1.999 -0.170 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -20.153 1.689 -2.334 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -21.901 1.624 -2.427 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -21.632 4.197 -3.096 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -20.014 3.687 -3.535 1.00 0.00 H new ATOM 48 N VAL A 4 -18.799 3.555 -0.613 1.00 0.00 N ATOM 49 CA VAL A 4 -17.685 4.446 -0.279 1.00 0.00 C ATOM 50 C VAL A 4 -16.536 4.294 -1.279 1.00 0.00 C ATOM 51 O VAL A 4 -16.556 3.440 -2.171 1.00 0.00 O ATOM 52 CB VAL A 4 -17.174 4.193 1.163 1.00 0.00 C ATOM 53 CG1 VAL A 4 -18.239 4.442 2.236 1.00 0.00 C ATOM 54 CG2 VAL A 4 -16.617 2.778 1.375 1.00 0.00 C ATOM 0 H VAL A 4 -18.498 2.652 -0.980 1.00 0.00 H new ATOM 0 HA VAL A 4 -18.060 5.468 -0.336 1.00 0.00 H new ATOM 0 HB VAL A 4 -16.368 4.919 1.274 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -17.816 4.247 3.221 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -18.573 5.478 2.184 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -19.087 3.778 2.068 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -16.278 2.671 2.405 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -17.398 2.045 1.172 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -15.779 2.612 0.698 1.00 0.00 H new ATOM 64 N THR A 5 -15.520 5.138 -1.123 1.00 0.00 N ATOM 65 CA THR A 5 -14.314 5.159 -1.923 1.00 0.00 C ATOM 66 C THR A 5 -13.138 5.150 -0.944 1.00 0.00 C ATOM 67 O THR A 5 -13.135 5.905 0.035 1.00 0.00 O ATOM 68 CB THR A 5 -14.303 6.397 -2.824 1.00 0.00 C ATOM 69 OG1 THR A 5 -15.553 6.572 -3.476 1.00 0.00 O ATOM 70 CG2 THR A 5 -13.206 6.336 -3.889 1.00 0.00 C ATOM 0 H THR A 5 -15.522 5.857 -0.399 1.00 0.00 H new ATOM 0 HA THR A 5 -14.251 4.295 -2.585 1.00 0.00 H new ATOM 0 HB THR A 5 -14.105 7.242 -2.164 1.00 0.00 H new ATOM 0 HG1 THR A 5 -15.517 7.371 -4.043 1.00 0.00 H new ATOM 0 HG21 THR A 5 -13.242 7.238 -4.501 1.00 0.00 H new ATOM 0 HG22 THR A 5 -12.232 6.265 -3.405 1.00 0.00 H new ATOM 0 HG23 THR A 5 -13.361 5.462 -4.522 1.00 0.00 H new ATOM 78 N ILE A 6 -12.136 4.309 -1.186 1.00 0.00 N ATOM 79 CA ILE A 6 -10.938 4.182 -0.357 1.00 0.00 C ATOM 80 C ILE A 6 -9.752 4.541 -1.241 1.00 0.00 C ATOM 81 O ILE A 6 -9.678 4.091 -2.383 1.00 0.00 O ATOM 82 CB ILE A 6 -10.840 2.790 0.303 1.00 0.00 C ATOM 83 CG1 ILE A 6 -12.083 2.588 1.202 1.00 0.00 C ATOM 84 CG2 ILE A 6 -9.530 2.655 1.104 1.00 0.00 C ATOM 85 CD1 ILE A 6 -12.047 1.334 2.075 1.00 0.00 C ATOM 0 H ILE A 6 -12.134 3.678 -1.987 1.00 0.00 H new ATOM 0 HA ILE A 6 -10.966 4.865 0.492 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.821 2.013 -0.462 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -12.192 3.460 1.847 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -12.969 2.547 0.569 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.483 1.666 1.560 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.679 2.787 0.435 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.500 3.416 1.884 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -12.959 1.278 2.669 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -11.972 0.451 1.440 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.184 1.378 2.739 1.00 0.00 H new ATOM 97 N LYS A 7 -8.854 5.391 -0.743 1.00 0.00 N ATOM 98 CA LYS A 7 -7.670 5.847 -1.454 1.00 0.00 C ATOM 99 C LYS A 7 -6.431 5.255 -0.806 1.00 0.00 C ATOM 100 O LYS A 7 -6.100 5.622 0.327 1.00 0.00 O ATOM 101 CB LYS A 7 -7.624 7.379 -1.432 1.00 0.00 C ATOM 102 CG LYS A 7 -6.506 7.891 -2.353 1.00 0.00 C ATOM 103 CD LYS A 7 -6.307 9.406 -2.256 1.00 0.00 C ATOM 104 CE LYS A 7 -7.512 10.167 -2.808 1.00 0.00 C ATOM 105 NZ LYS A 7 -7.143 11.541 -3.197 1.00 0.00 N ATOM 0 H LYS A 7 -8.937 5.790 0.192 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.706 5.517 -2.492 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -8.584 7.783 -1.754 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.456 7.730 -0.414 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.573 7.389 -2.098 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.740 7.625 -3.384 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.144 9.686 -1.215 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.411 9.692 -2.807 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.915 9.638 -3.671 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.301 10.199 -2.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.980 12.034 -3.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.781 12.051 -2.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.407 11.508 -3.931 1.00 0.00 H new ATOM 119 N ALA A 8 -5.771 4.323 -1.481 1.00 0.00 N ATOM 120 CA ALA A 8 -4.563 3.704 -0.979 1.00 0.00 C ATOM 121 C ALA A 8 -3.355 4.415 -1.577 1.00 0.00 C ATOM 122 O ALA A 8 -3.330 4.701 -2.775 1.00 0.00 O ATOM 123 CB ALA A 8 -4.528 2.221 -1.329 1.00 0.00 C ATOM 0 H ALA A 8 -6.064 3.978 -2.395 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.542 3.792 0.107 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.611 1.777 -0.941 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.389 1.722 -0.884 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.559 2.102 -2.412 1.00 0.00 H new ATOM 129 N ASN A 9 -2.371 4.699 -0.733 1.00 0.00 N ATOM 130 CA ASN A 9 -1.110 5.345 -1.060 1.00 0.00 C ATOM 131 C ASN A 9 -0.109 4.207 -0.983 1.00 0.00 C ATOM 132 O ASN A 9 -0.019 3.571 0.067 1.00 0.00 O ATOM 133 CB ASN A 9 -0.721 6.410 -0.020 1.00 0.00 C ATOM 134 CG ASN A 9 -1.779 7.474 0.188 1.00 0.00 C ATOM 135 OD1 ASN A 9 -2.223 8.131 -0.747 1.00 0.00 O ATOM 136 ND2 ASN A 9 -2.255 7.628 1.408 1.00 0.00 N ATOM 0 H ASN A 9 -2.438 4.469 0.259 1.00 0.00 H new ATOM 0 HA ASN A 9 -1.156 5.853 -2.023 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -0.520 5.919 0.932 1.00 0.00 H new ATOM 0 HB3 ASN A 9 0.207 6.889 -0.333 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.002 8.300 1.583 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.876 7.075 2.177 1.00 0.00 H new ATOM 143 N LEU A 10 0.613 3.912 -2.057 1.00 0.00 N ATOM 144 CA LEU A 10 1.596 2.840 -2.106 1.00 0.00 C ATOM 145 C LEU A 10 2.971 3.483 -2.212 1.00 0.00 C ATOM 146 O LEU A 10 3.231 4.256 -3.139 1.00 0.00 O ATOM 147 CB LEU A 10 1.283 1.881 -3.262 1.00 0.00 C ATOM 148 CG LEU A 10 -0.042 1.115 -3.032 1.00 0.00 C ATOM 149 CD1 LEU A 10 -1.132 1.573 -4.003 1.00 0.00 C ATOM 150 CD2 LEU A 10 0.152 -0.400 -3.144 1.00 0.00 C ATOM 0 H LEU A 10 0.529 4.423 -2.936 1.00 0.00 H new ATOM 0 HA LEU A 10 1.568 2.229 -1.204 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.221 2.443 -4.194 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.100 1.168 -3.374 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.363 1.346 -2.016 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.048 1.014 -3.812 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.321 2.637 -3.862 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.805 1.395 -5.027 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.801 -0.902 -2.976 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.522 -0.647 -4.139 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.873 -0.731 -2.396 1.00 0.00 H new ATOM 162 N ILE A 11 3.837 3.177 -1.249 1.00 0.00 N ATOM 163 CA ILE A 11 5.195 3.675 -1.121 1.00 0.00 C ATOM 164 C ILE A 11 6.127 2.489 -1.364 1.00 0.00 C ATOM 165 O ILE A 11 6.155 1.552 -0.562 1.00 0.00 O ATOM 166 CB ILE A 11 5.383 4.315 0.276 1.00 0.00 C ATOM 167 CG1 ILE A 11 4.510 5.574 0.503 1.00 0.00 C ATOM 168 CG2 ILE A 11 6.867 4.676 0.457 1.00 0.00 C ATOM 169 CD1 ILE A 11 3.082 5.294 0.990 1.00 0.00 C ATOM 0 H ILE A 11 3.590 2.536 -0.495 1.00 0.00 H new ATOM 0 HA ILE A 11 5.421 4.457 -1.847 1.00 0.00 H new ATOM 0 HB ILE A 11 5.059 3.581 1.014 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.007 6.216 1.231 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.456 6.134 -0.431 1.00 0.00 H new ATOM 0 HG21 ILE A 11 7.014 5.128 1.438 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.473 3.773 0.379 1.00 0.00 H new ATOM 0 HG23 ILE A 11 7.167 5.382 -0.317 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.550 6.237 1.120 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.560 4.681 0.255 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.120 4.765 1.942 1.00 0.00 H new ATOM 181 N PHE A 12 6.835 2.490 -2.493 1.00 0.00 N ATOM 182 CA PHE A 12 7.756 1.420 -2.859 1.00 0.00 C ATOM 183 C PHE A 12 9.120 1.600 -2.207 1.00 0.00 C ATOM 184 O PHE A 12 9.527 2.725 -1.913 1.00 0.00 O ATOM 185 CB PHE A 12 7.927 1.409 -4.376 1.00 0.00 C ATOM 186 CG PHE A 12 6.646 1.092 -5.111 1.00 0.00 C ATOM 187 CD1 PHE A 12 6.064 -0.178 -4.966 1.00 0.00 C ATOM 188 CD2 PHE A 12 6.050 2.044 -5.955 1.00 0.00 C ATOM 189 CE1 PHE A 12 4.923 -0.523 -5.705 1.00 0.00 C ATOM 190 CE2 PHE A 12 4.910 1.699 -6.698 1.00 0.00 C ATOM 191 CZ PHE A 12 4.355 0.414 -6.580 1.00 0.00 C ATOM 0 H PHE A 12 6.784 3.240 -3.183 1.00 0.00 H new ATOM 0 HA PHE A 12 7.336 0.477 -2.508 1.00 0.00 H new ATOM 0 HB2 PHE A 12 8.295 2.382 -4.702 1.00 0.00 H new ATOM 0 HB3 PHE A 12 8.686 0.674 -4.645 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.497 -0.893 -4.282 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.467 3.037 -6.032 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.484 -1.504 -5.601 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.459 2.422 -7.361 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.488 0.147 -7.165 1.00 0.00 H new ATOM 201 N ALA A 13 9.858 0.498 -2.037 1.00 0.00 N ATOM 202 CA ALA A 13 11.188 0.530 -1.438 1.00 0.00 C ATOM 203 C ALA A 13 12.176 1.263 -2.349 1.00 0.00 C ATOM 204 O ALA A 13 13.169 1.815 -1.873 1.00 0.00 O ATOM 205 CB ALA A 13 11.673 -0.887 -1.130 1.00 0.00 C ATOM 0 H ALA A 13 9.549 -0.435 -2.311 1.00 0.00 H new ATOM 0 HA ALA A 13 11.128 1.079 -0.498 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.667 -0.843 -0.684 1.00 0.00 H new ATOM 0 HB2 ALA A 13 10.984 -1.364 -0.434 1.00 0.00 H new ATOM 0 HB3 ALA A 13 11.715 -1.466 -2.053 1.00 0.00 H new ATOM 211 N ASN A 14 11.899 1.307 -3.655 1.00 0.00 N ATOM 212 CA ASN A 14 12.728 1.989 -4.645 1.00 0.00 C ATOM 213 C ASN A 14 12.684 3.499 -4.394 1.00 0.00 C ATOM 214 O ASN A 14 13.627 4.217 -4.740 1.00 0.00 O ATOM 215 CB ASN A 14 12.211 1.737 -6.071 1.00 0.00 C ATOM 216 CG ASN A 14 12.065 0.270 -6.434 1.00 0.00 C ATOM 217 OD1 ASN A 14 11.156 -0.384 -5.932 1.00 0.00 O ATOM 218 ND2 ASN A 14 12.896 -0.257 -7.311 1.00 0.00 N ATOM 0 H ASN A 14 11.076 0.860 -4.059 1.00 0.00 H new ATOM 0 HA ASN A 14 13.743 1.603 -4.552 1.00 0.00 H new ATOM 0 HB2 ASN A 14 11.243 2.225 -6.185 1.00 0.00 H new ATOM 0 HB3 ASN A 14 12.892 2.208 -6.780 1.00 0.00 H new ATOM 0 HD21 ASN A 14 12.793 -1.233 -7.589 1.00 0.00 H new ATOM 0 HD22 ASN A 14 13.642 0.311 -7.712 1.00 0.00 H new ATOM 225 N GLY A 15 11.587 3.991 -3.810 1.00 0.00 N ATOM 226 CA GLY A 15 11.343 5.386 -3.489 1.00 0.00 C ATOM 227 C GLY A 15 10.176 5.981 -4.269 1.00 0.00 C ATOM 228 O GLY A 15 9.742 7.089 -3.952 1.00 0.00 O ATOM 0 H GLY A 15 10.810 3.389 -3.537 1.00 0.00 H new ATOM 0 HA2 GLY A 15 11.144 5.478 -2.421 1.00 0.00 H new ATOM 0 HA3 GLY A 15 12.244 5.964 -3.696 1.00 0.00 H new ATOM 232 N SER A 16 9.680 5.295 -5.300 1.00 0.00 N ATOM 233 CA SER A 16 8.555 5.757 -6.098 1.00 0.00 C ATOM 234 C SER A 16 7.261 5.666 -5.277 1.00 0.00 C ATOM 235 O SER A 16 7.228 5.093 -4.180 1.00 0.00 O ATOM 236 CB SER A 16 8.471 4.949 -7.402 1.00 0.00 C ATOM 237 OG SER A 16 8.969 3.627 -7.256 1.00 0.00 O ATOM 0 H SER A 16 10.055 4.396 -5.603 1.00 0.00 H new ATOM 0 HA SER A 16 8.699 6.803 -6.370 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.434 4.908 -7.734 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.035 5.462 -8.181 1.00 0.00 H new ATOM 0 HG SER A 16 8.264 3.050 -6.895 1.00 0.00 H new ATOM 243 N THR A 17 6.186 6.243 -5.807 1.00 0.00 N ATOM 244 CA THR A 17 4.875 6.248 -5.174 1.00 0.00 C ATOM 245 C THR A 17 3.805 5.929 -6.221 1.00 0.00 C ATOM 246 O THR A 17 4.048 6.058 -7.428 1.00 0.00 O ATOM 247 CB THR A 17 4.635 7.584 -4.429 1.00 0.00 C ATOM 248 OG1 THR A 17 5.386 8.675 -4.950 1.00 0.00 O ATOM 249 CG2 THR A 17 5.006 7.454 -2.956 1.00 0.00 C ATOM 0 H THR A 17 6.204 6.728 -6.704 1.00 0.00 H new ATOM 0 HA THR A 17 4.819 5.470 -4.412 1.00 0.00 H new ATOM 0 HB THR A 17 3.574 7.792 -4.565 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.186 9.485 -4.436 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.830 8.404 -2.451 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.395 6.679 -2.494 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.059 7.186 -2.868 1.00 0.00 H new ATOM 257 N GLN A 18 2.628 5.495 -5.777 1.00 0.00 N ATOM 258 CA GLN A 18 1.480 5.138 -6.598 1.00 0.00 C ATOM 259 C GLN A 18 0.228 5.383 -5.754 1.00 0.00 C ATOM 260 O GLN A 18 0.264 5.194 -4.537 1.00 0.00 O ATOM 261 CB GLN A 18 1.550 3.648 -6.996 1.00 0.00 C ATOM 262 CG GLN A 18 1.109 3.350 -8.437 1.00 0.00 C ATOM 263 CD GLN A 18 2.240 3.470 -9.454 1.00 0.00 C ATOM 264 OE1 GLN A 18 2.510 4.545 -9.979 1.00 0.00 O ATOM 265 NE2 GLN A 18 2.927 2.381 -9.758 1.00 0.00 N ATOM 0 H GLN A 18 2.442 5.378 -4.781 1.00 0.00 H new ATOM 0 HA GLN A 18 1.464 5.734 -7.511 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.574 3.298 -6.863 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.925 3.073 -6.312 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.696 2.342 -8.482 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.308 4.036 -8.713 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.695 1.492 -9.316 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.689 2.431 -10.434 1.00 0.00 H new ATOM 274 N THR A 19 -0.872 5.802 -6.370 1.00 0.00 N ATOM 275 CA THR A 19 -2.133 6.040 -5.665 1.00 0.00 C ATOM 276 C THR A 19 -3.176 5.155 -6.344 1.00 0.00 C ATOM 277 O THR A 19 -3.143 4.996 -7.571 1.00 0.00 O ATOM 278 CB THR A 19 -2.529 7.532 -5.639 1.00 0.00 C ATOM 279 OG1 THR A 19 -1.396 8.379 -5.659 1.00 0.00 O ATOM 280 CG2 THR A 19 -3.299 7.860 -4.357 1.00 0.00 C ATOM 0 H THR A 19 -0.918 5.987 -7.372 1.00 0.00 H new ATOM 0 HA THR A 19 -2.042 5.780 -4.610 1.00 0.00 H new ATOM 0 HB THR A 19 -3.139 7.701 -6.526 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.687 9.315 -5.643 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.570 8.916 -4.355 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.203 7.253 -4.310 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.673 7.645 -3.491 1.00 0.00 H new ATOM 288 N ALA A 20 -4.053 4.509 -5.579 1.00 0.00 N ATOM 289 CA ALA A 20 -5.092 3.646 -6.117 1.00 0.00 C ATOM 290 C ALA A 20 -6.386 3.895 -5.369 1.00 0.00 C ATOM 291 O ALA A 20 -6.460 3.712 -4.152 1.00 0.00 O ATOM 292 CB ALA A 20 -4.675 2.181 -6.020 1.00 0.00 C ATOM 0 H ALA A 20 -4.059 4.573 -4.561 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.244 3.876 -7.172 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.465 1.550 -6.427 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.757 2.026 -6.588 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.504 1.920 -4.976 1.00 0.00 H new ATOM 298 N GLU A 21 -7.393 4.366 -6.093 1.00 0.00 N ATOM 299 CA GLU A 21 -8.708 4.637 -5.552 1.00 0.00 C ATOM 300 C GLU A 21 -9.555 3.403 -5.859 1.00 0.00 C ATOM 301 O GLU A 21 -9.541 2.916 -6.992 1.00 0.00 O ATOM 302 CB GLU A 21 -9.312 5.897 -6.194 1.00 0.00 C ATOM 303 CG GLU A 21 -8.577 7.203 -5.842 1.00 0.00 C ATOM 304 CD GLU A 21 -7.204 7.373 -6.512 1.00 0.00 C ATOM 305 OE1 GLU A 21 -7.071 7.083 -7.724 1.00 0.00 O ATOM 306 OE2 GLU A 21 -6.271 7.851 -5.828 1.00 0.00 O ATOM 0 H GLU A 21 -7.312 4.572 -7.089 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.666 4.827 -4.479 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -9.311 5.774 -7.277 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -10.353 5.985 -5.884 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.209 8.046 -6.123 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.446 7.249 -4.761 1.00 0.00 H new ATOM 313 N PHE A 22 -10.299 2.897 -4.881 1.00 0.00 N ATOM 314 CA PHE A 22 -11.180 1.736 -4.987 1.00 0.00 C ATOM 315 C PHE A 22 -12.573 2.210 -4.604 1.00 0.00 C ATOM 316 O PHE A 22 -12.697 3.066 -3.724 1.00 0.00 O ATOM 317 CB PHE A 22 -10.707 0.616 -4.053 1.00 0.00 C ATOM 318 CG PHE A 22 -9.306 0.139 -4.360 1.00 0.00 C ATOM 319 CD1 PHE A 22 -9.101 -0.906 -5.279 1.00 0.00 C ATOM 320 CD2 PHE A 22 -8.203 0.774 -3.762 1.00 0.00 C ATOM 321 CE1 PHE A 22 -7.796 -1.327 -5.585 1.00 0.00 C ATOM 322 CE2 PHE A 22 -6.899 0.371 -4.088 1.00 0.00 C ATOM 323 CZ PHE A 22 -6.695 -0.681 -4.999 1.00 0.00 C ATOM 0 H PHE A 22 -10.305 3.305 -3.946 1.00 0.00 H new ATOM 0 HA PHE A 22 -11.175 1.329 -5.998 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.746 0.970 -3.023 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -11.395 -0.226 -4.127 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -9.947 -1.385 -5.750 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.360 1.572 -3.052 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.639 -2.147 -6.270 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.052 0.869 -3.639 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.691 -0.992 -5.248 1.00 0.00 H new ATOM 333 N GLN A 23 -13.611 1.683 -5.251 1.00 0.00 N ATOM 334 CA GLN A 23 -15.004 2.043 -5.001 1.00 0.00 C ATOM 335 C GLN A 23 -15.798 0.768 -4.750 1.00 0.00 C ATOM 336 O GLN A 23 -15.494 -0.271 -5.343 1.00 0.00 O ATOM 337 CB GLN A 23 -15.580 2.799 -6.211 1.00 0.00 C ATOM 338 CG GLN A 23 -14.942 4.177 -6.426 1.00 0.00 C ATOM 339 CD GLN A 23 -15.245 4.732 -7.812 1.00 0.00 C ATOM 340 OE1 GLN A 23 -16.355 5.177 -8.103 1.00 0.00 O ATOM 341 NE2 GLN A 23 -14.260 4.761 -8.689 1.00 0.00 N ATOM 0 H GLN A 23 -13.504 0.978 -5.980 1.00 0.00 H new ATOM 0 HA GLN A 23 -15.068 2.694 -4.129 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -15.438 2.197 -7.108 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -16.655 2.921 -6.076 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -15.310 4.870 -5.669 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -13.863 4.102 -6.292 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -13.343 4.390 -8.439 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -14.415 5.155 -9.617 1.00 0.00 H new ATOM 350 N GLY A 24 -16.832 0.866 -3.924 1.00 0.00 N ATOM 351 CA GLY A 24 -17.689 -0.251 -3.569 1.00 0.00 C ATOM 352 C GLY A 24 -18.014 -0.175 -2.087 1.00 0.00 C ATOM 353 O GLY A 24 -17.943 0.898 -1.482 1.00 0.00 O ATOM 0 H GLY A 24 -17.101 1.742 -3.475 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -18.606 -0.223 -4.157 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -17.192 -1.194 -3.797 1.00 0.00 H new ATOM 357 N THR A 25 -18.457 -1.280 -1.497 1.00 0.00 N ATOM 358 CA THR A 25 -18.766 -1.266 -0.080 1.00 0.00 C ATOM 359 C THR A 25 -17.475 -1.079 0.732 1.00 0.00 C ATOM 360 O THR A 25 -16.361 -1.254 0.227 1.00 0.00 O ATOM 361 CB THR A 25 -19.576 -2.501 0.339 1.00 0.00 C ATOM 362 OG1 THR A 25 -18.869 -3.713 0.178 1.00 0.00 O ATOM 363 CG2 THR A 25 -20.877 -2.594 -0.460 1.00 0.00 C ATOM 0 H THR A 25 -18.606 -2.173 -1.967 1.00 0.00 H new ATOM 0 HA THR A 25 -19.412 -0.415 0.136 1.00 0.00 H new ATOM 0 HB THR A 25 -19.783 -2.367 1.401 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.434 -4.462 0.462 1.00 0.00 H new ATOM 0 HG21 THR A 25 -21.434 -3.477 -0.146 1.00 0.00 H new ATOM 0 HG22 THR A 25 -21.478 -1.703 -0.281 1.00 0.00 H new ATOM 0 HG23 THR A 25 -20.647 -2.669 -1.523 1.00 0.00 H new ATOM 371 N PHE A 26 -17.645 -0.719 2.003 1.00 0.00 N ATOM 372 CA PHE A 26 -16.576 -0.478 2.962 1.00 0.00 C ATOM 373 C PHE A 26 -15.634 -1.685 3.027 1.00 0.00 C ATOM 374 O PHE A 26 -14.417 -1.537 3.056 1.00 0.00 O ATOM 375 CB PHE A 26 -17.262 -0.179 4.304 1.00 0.00 C ATOM 376 CG PHE A 26 -16.395 0.389 5.404 1.00 0.00 C ATOM 377 CD1 PHE A 26 -16.276 1.783 5.551 1.00 0.00 C ATOM 378 CD2 PHE A 26 -15.767 -0.466 6.328 1.00 0.00 C ATOM 379 CE1 PHE A 26 -15.522 2.318 6.608 1.00 0.00 C ATOM 380 CE2 PHE A 26 -15.003 0.069 7.380 1.00 0.00 C ATOM 381 CZ PHE A 26 -14.877 1.462 7.520 1.00 0.00 C ATOM 0 H PHE A 26 -18.572 -0.582 2.407 1.00 0.00 H new ATOM 0 HA PHE A 26 -15.947 0.365 2.676 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -18.077 0.520 4.120 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -17.711 -1.103 4.669 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -16.765 2.443 4.850 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -15.872 -1.536 6.229 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -15.437 3.389 6.721 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -14.513 -0.591 8.081 1.00 0.00 H new ATOM 0 HZ PHE A 26 -14.287 1.874 8.325 1.00 0.00 H new ATOM 391 N GLU A 27 -16.200 -2.888 2.995 1.00 0.00 N ATOM 392 CA GLU A 27 -15.488 -4.149 3.055 1.00 0.00 C ATOM 393 C GLU A 27 -14.761 -4.458 1.747 1.00 0.00 C ATOM 394 O GLU A 27 -13.598 -4.877 1.788 1.00 0.00 O ATOM 395 CB GLU A 27 -16.494 -5.277 3.360 1.00 0.00 C ATOM 396 CG GLU A 27 -17.223 -5.139 4.711 1.00 0.00 C ATOM 397 CD GLU A 27 -18.221 -3.972 4.779 1.00 0.00 C ATOM 398 OE1 GLU A 27 -18.829 -3.627 3.738 1.00 0.00 O ATOM 399 OE2 GLU A 27 -18.358 -3.375 5.871 1.00 0.00 O ATOM 0 H GLU A 27 -17.210 -3.010 2.923 1.00 0.00 H new ATOM 0 HA GLU A 27 -14.737 -4.077 3.842 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -17.237 -5.309 2.563 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -15.967 -6.231 3.342 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -17.754 -6.068 4.920 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -16.481 -5.012 5.499 1.00 0.00 H new ATOM 406 N GLN A 28 -15.453 -4.283 0.615 1.00 0.00 N ATOM 407 CA GLN A 28 -14.932 -4.550 -0.716 1.00 0.00 C ATOM 408 C GLN A 28 -13.744 -3.654 -1.043 1.00 0.00 C ATOM 409 O GLN A 28 -12.688 -4.171 -1.398 1.00 0.00 O ATOM 410 CB GLN A 28 -16.049 -4.390 -1.764 1.00 0.00 C ATOM 411 CG GLN A 28 -15.587 -4.691 -3.208 1.00 0.00 C ATOM 412 CD GLN A 28 -16.313 -5.890 -3.814 1.00 0.00 C ATOM 413 OE1 GLN A 28 -16.117 -7.038 -3.396 1.00 0.00 O ATOM 414 NE2 GLN A 28 -17.142 -5.671 -4.820 1.00 0.00 N ATOM 0 H GLN A 28 -16.415 -3.943 0.607 1.00 0.00 H new ATOM 0 HA GLN A 28 -14.575 -5.580 -0.740 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -16.874 -5.055 -1.509 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -16.435 -3.372 -1.719 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -15.758 -3.813 -3.831 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -14.514 -4.880 -3.211 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -17.296 -4.720 -5.156 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -17.628 -6.453 -5.260 1.00 0.00 H new ATOM 423 N ALA A 29 -13.893 -2.333 -0.933 1.00 0.00 N ATOM 424 CA ALA A 29 -12.823 -1.395 -1.248 1.00 0.00 C ATOM 425 C ALA A 29 -11.541 -1.726 -0.470 1.00 0.00 C ATOM 426 O ALA A 29 -10.453 -1.673 -1.043 1.00 0.00 O ATOM 427 CB ALA A 29 -13.329 0.031 -1.017 1.00 0.00 C ATOM 0 H ALA A 29 -14.757 -1.888 -0.624 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.546 -1.482 -2.299 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.535 0.741 -1.250 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.187 0.222 -1.662 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.625 0.147 0.025 1.00 0.00 H new ATOM 433 N THR A 30 -11.646 -2.109 0.806 1.00 0.00 N ATOM 434 CA THR A 30 -10.484 -2.471 1.609 1.00 0.00 C ATOM 435 C THR A 30 -9.877 -3.782 1.079 1.00 0.00 C ATOM 436 O THR A 30 -8.661 -3.882 0.933 1.00 0.00 O ATOM 437 CB THR A 30 -10.919 -2.581 3.079 1.00 0.00 C ATOM 438 OG1 THR A 30 -11.463 -1.352 3.504 1.00 0.00 O ATOM 439 CG2 THR A 30 -9.771 -2.946 4.015 1.00 0.00 C ATOM 0 H THR A 30 -12.534 -2.175 1.304 1.00 0.00 H new ATOM 0 HA THR A 30 -9.709 -1.708 1.540 1.00 0.00 H new ATOM 0 HB THR A 30 -11.657 -3.381 3.126 1.00 0.00 H new ATOM 0 HG1 THR A 30 -12.436 -1.368 3.390 1.00 0.00 H new ATOM 0 HG21 THR A 30 -10.142 -3.008 5.038 1.00 0.00 H new ATOM 0 HG22 THR A 30 -9.354 -3.909 3.721 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.996 -2.182 3.956 1.00 0.00 H new ATOM 447 N SER A 31 -10.708 -4.788 0.778 1.00 0.00 N ATOM 448 CA SER A 31 -10.254 -6.075 0.265 1.00 0.00 C ATOM 449 C SER A 31 -9.507 -5.904 -1.063 1.00 0.00 C ATOM 450 O SER A 31 -8.498 -6.576 -1.283 1.00 0.00 O ATOM 451 CB SER A 31 -11.498 -6.970 0.108 1.00 0.00 C ATOM 452 OG SER A 31 -11.200 -8.271 -0.354 1.00 0.00 O ATOM 0 H SER A 31 -11.720 -4.725 0.886 1.00 0.00 H new ATOM 0 HA SER A 31 -9.547 -6.537 0.954 1.00 0.00 H new ATOM 0 HB2 SER A 31 -12.008 -7.042 1.069 1.00 0.00 H new ATOM 0 HB3 SER A 31 -12.192 -6.496 -0.586 1.00 0.00 H new ATOM 0 HG SER A 31 -12.029 -8.789 -0.431 1.00 0.00 H new ATOM 458 N GLU A 32 -9.947 -4.965 -1.903 1.00 0.00 N ATOM 459 CA GLU A 32 -9.345 -4.696 -3.203 1.00 0.00 C ATOM 460 C GLU A 32 -8.000 -3.988 -3.037 1.00 0.00 C ATOM 461 O GLU A 32 -7.051 -4.297 -3.759 1.00 0.00 O ATOM 462 CB GLU A 32 -10.326 -3.913 -4.069 1.00 0.00 C ATOM 463 CG GLU A 32 -11.548 -4.769 -4.422 1.00 0.00 C ATOM 464 CD GLU A 32 -11.325 -5.762 -5.555 1.00 0.00 C ATOM 465 OE1 GLU A 32 -10.434 -6.636 -5.463 1.00 0.00 O ATOM 466 OE2 GLU A 32 -12.095 -5.702 -6.546 1.00 0.00 O ATOM 0 H GLU A 32 -10.743 -4.363 -1.693 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.136 -5.635 -3.716 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -10.646 -3.015 -3.541 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -9.830 -3.586 -4.983 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -11.859 -5.317 -3.533 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -12.371 -4.108 -4.693 1.00 0.00 H new ATOM 473 N ALA A 33 -7.883 -3.078 -2.061 1.00 0.00 N ATOM 474 CA ALA A 33 -6.633 -2.370 -1.804 1.00 0.00 C ATOM 475 C ALA A 33 -5.544 -3.378 -1.421 1.00 0.00 C ATOM 476 O ALA A 33 -4.408 -3.280 -1.895 1.00 0.00 O ATOM 477 CB ALA A 33 -6.833 -1.317 -0.711 1.00 0.00 C ATOM 0 H ALA A 33 -8.646 -2.818 -1.436 1.00 0.00 H new ATOM 0 HA ALA A 33 -6.316 -1.848 -2.707 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -5.892 -0.797 -0.530 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.588 -0.599 -1.031 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -7.161 -1.804 0.208 1.00 0.00 H new ATOM 483 N TYR A 34 -5.909 -4.385 -0.621 1.00 0.00 N ATOM 484 CA TYR A 34 -4.971 -5.411 -0.194 1.00 0.00 C ATOM 485 C TYR A 34 -4.655 -6.349 -1.364 1.00 0.00 C ATOM 486 O TYR A 34 -3.565 -6.917 -1.401 1.00 0.00 O ATOM 487 CB TYR A 34 -5.563 -6.243 0.950 1.00 0.00 C ATOM 488 CG TYR A 34 -5.997 -5.540 2.227 1.00 0.00 C ATOM 489 CD1 TYR A 34 -5.519 -4.267 2.602 1.00 0.00 C ATOM 490 CD2 TYR A 34 -6.866 -6.233 3.087 1.00 0.00 C ATOM 491 CE1 TYR A 34 -5.921 -3.690 3.821 1.00 0.00 C ATOM 492 CE2 TYR A 34 -7.274 -5.668 4.305 1.00 0.00 C ATOM 493 CZ TYR A 34 -6.805 -4.392 4.674 1.00 0.00 C ATOM 494 OH TYR A 34 -7.226 -3.858 5.850 1.00 0.00 O ATOM 0 H TYR A 34 -6.855 -4.506 -0.258 1.00 0.00 H new ATOM 0 HA TYR A 34 -4.062 -4.916 0.149 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -6.430 -6.774 0.556 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -4.825 -6.997 1.224 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -4.842 -3.733 1.951 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -7.224 -7.213 2.807 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -5.556 -2.714 4.105 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -7.944 -6.209 4.956 1.00 0.00 H new ATOM 0 HH TYR A 34 -7.830 -4.487 6.297 1.00 0.00 H new ATOM 504 N ALA A 35 -5.577 -6.552 -2.313 1.00 0.00 N ATOM 505 CA ALA A 35 -5.364 -7.414 -3.473 1.00 0.00 C ATOM 506 C ALA A 35 -4.260 -6.819 -4.348 1.00 0.00 C ATOM 507 O ALA A 35 -3.288 -7.499 -4.684 1.00 0.00 O ATOM 508 CB ALA A 35 -6.673 -7.582 -4.246 1.00 0.00 C ATOM 0 H ALA A 35 -6.499 -6.117 -2.293 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.045 -8.405 -3.150 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.506 -8.226 -5.109 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.424 -8.033 -3.597 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.024 -6.607 -4.583 1.00 0.00 H new ATOM 514 N TYR A 36 -4.373 -5.525 -4.653 1.00 0.00 N ATOM 515 CA TYR A 36 -3.392 -4.822 -5.465 1.00 0.00 C ATOM 516 C TYR A 36 -2.022 -4.889 -4.783 1.00 0.00 C ATOM 517 O TYR A 36 -1.022 -5.229 -5.415 1.00 0.00 O ATOM 518 CB TYR A 36 -3.869 -3.381 -5.674 1.00 0.00 C ATOM 519 CG TYR A 36 -2.982 -2.484 -6.522 1.00 0.00 C ATOM 520 CD1 TYR A 36 -2.324 -2.970 -7.673 1.00 0.00 C ATOM 521 CD2 TYR A 36 -2.866 -1.122 -6.181 1.00 0.00 C ATOM 522 CE1 TYR A 36 -1.615 -2.086 -8.511 1.00 0.00 C ATOM 523 CE2 TYR A 36 -2.164 -0.240 -7.016 1.00 0.00 C ATOM 524 CZ TYR A 36 -1.579 -0.708 -8.209 1.00 0.00 C ATOM 525 OH TYR A 36 -0.960 0.168 -9.043 1.00 0.00 O ATOM 0 H TYR A 36 -5.148 -4.940 -4.342 1.00 0.00 H new ATOM 0 HA TYR A 36 -3.289 -5.289 -6.444 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -4.858 -3.413 -6.132 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.986 -2.916 -4.695 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -2.364 -4.022 -7.912 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.320 -0.755 -5.272 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.100 -2.462 -9.383 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -2.072 0.801 -6.743 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.034 1.075 -8.678 1.00 0.00 H new ATOM 535 N ALA A 37 -1.964 -4.612 -3.477 1.00 0.00 N ATOM 536 CA ALA A 37 -0.708 -4.660 -2.744 1.00 0.00 C ATOM 537 C ALA A 37 -0.134 -6.085 -2.726 1.00 0.00 C ATOM 538 O ALA A 37 1.079 -6.268 -2.814 1.00 0.00 O ATOM 539 CB ALA A 37 -0.934 -4.140 -1.326 1.00 0.00 C ATOM 0 H ALA A 37 -2.773 -4.353 -2.912 1.00 0.00 H new ATOM 0 HA ALA A 37 0.023 -4.025 -3.244 1.00 0.00 H new ATOM 0 HB1 ALA A 37 0.004 -4.174 -0.772 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.293 -3.112 -1.368 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.674 -4.763 -0.824 1.00 0.00 H new ATOM 545 N ASP A 38 -0.977 -7.112 -2.596 1.00 0.00 N ATOM 546 CA ASP A 38 -0.554 -8.512 -2.560 1.00 0.00 C ATOM 547 C ASP A 38 0.076 -8.954 -3.872 1.00 0.00 C ATOM 548 O ASP A 38 1.083 -9.662 -3.816 1.00 0.00 O ATOM 549 CB ASP A 38 -1.760 -9.410 -2.235 1.00 0.00 C ATOM 550 CG ASP A 38 -1.417 -10.898 -2.298 1.00 0.00 C ATOM 551 OD1 ASP A 38 -1.438 -11.508 -3.390 1.00 0.00 O ATOM 552 OD2 ASP A 38 -1.107 -11.471 -1.229 1.00 0.00 O ATOM 0 H ASP A 38 -1.986 -6.992 -2.512 1.00 0.00 H new ATOM 0 HA ASP A 38 0.204 -8.607 -1.782 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.131 -9.168 -1.239 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -2.567 -9.197 -2.936 1.00 0.00 H new ATOM 557 N THR A 39 -0.424 -8.493 -5.023 1.00 0.00 N ATOM 558 CA THR A 39 0.174 -8.889 -6.292 1.00 0.00 C ATOM 559 C THR A 39 1.559 -8.238 -6.402 1.00 0.00 C ATOM 560 O THR A 39 2.513 -8.869 -6.865 1.00 0.00 O ATOM 561 CB THR A 39 -0.782 -8.594 -7.475 1.00 0.00 C ATOM 562 OG1 THR A 39 -0.633 -9.596 -8.465 1.00 0.00 O ATOM 563 CG2 THR A 39 -0.623 -7.252 -8.194 1.00 0.00 C ATOM 0 H THR A 39 -1.221 -7.861 -5.098 1.00 0.00 H new ATOM 0 HA THR A 39 0.326 -9.968 -6.335 1.00 0.00 H new ATOM 0 HB THR A 39 -1.760 -8.569 -6.995 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.239 -9.410 -9.212 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.355 -7.181 -8.998 1.00 0.00 H new ATOM 0 HG22 THR A 39 -0.782 -6.439 -7.486 1.00 0.00 H new ATOM 0 HG23 THR A 39 0.382 -7.179 -8.611 1.00 0.00 H new ATOM 571 N LEU A 40 1.688 -6.997 -5.921 1.00 0.00 N ATOM 572 CA LEU A 40 2.942 -6.253 -5.970 1.00 0.00 C ATOM 573 C LEU A 40 3.983 -6.808 -4.998 1.00 0.00 C ATOM 574 O LEU A 40 5.174 -6.544 -5.157 1.00 0.00 O ATOM 575 CB LEU A 40 2.667 -4.766 -5.695 1.00 0.00 C ATOM 576 CG LEU A 40 1.893 -4.064 -6.826 1.00 0.00 C ATOM 577 CD1 LEU A 40 1.343 -2.725 -6.334 1.00 0.00 C ATOM 578 CD2 LEU A 40 2.772 -3.818 -8.055 1.00 0.00 C ATOM 0 H LEU A 40 0.922 -6.483 -5.487 1.00 0.00 H new ATOM 0 HA LEU A 40 3.363 -6.364 -6.969 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.101 -4.675 -4.768 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.616 -4.252 -5.541 1.00 0.00 H new ATOM 0 HG LEU A 40 1.076 -4.725 -7.115 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.797 -2.237 -7.142 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.671 -2.895 -5.493 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.168 -2.087 -6.016 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.186 -3.321 -8.828 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.616 -3.187 -7.778 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.141 -4.771 -8.435 1.00 0.00 H new ATOM 590 N LYS A 41 3.573 -7.613 -4.014 1.00 0.00 N ATOM 591 CA LYS A 41 4.464 -8.193 -3.017 1.00 0.00 C ATOM 592 C LYS A 41 5.570 -9.061 -3.628 1.00 0.00 C ATOM 593 O LYS A 41 6.601 -9.253 -2.985 1.00 0.00 O ATOM 594 CB LYS A 41 3.615 -9.007 -2.029 1.00 0.00 C ATOM 595 CG LYS A 41 4.262 -9.137 -0.646 1.00 0.00 C ATOM 596 CD LYS A 41 3.725 -10.299 0.193 1.00 0.00 C ATOM 597 CE LYS A 41 2.215 -10.234 0.432 1.00 0.00 C ATOM 598 NZ LYS A 41 1.488 -11.043 -0.564 1.00 0.00 N ATOM 0 H LYS A 41 2.597 -7.881 -3.890 1.00 0.00 H new ATOM 0 HA LYS A 41 4.979 -7.380 -2.505 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.638 -8.535 -1.924 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.445 -10.002 -2.439 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.338 -9.261 -0.771 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.110 -8.207 -0.098 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.966 -11.238 -0.305 1.00 0.00 H new ATOM 0 HD3 LYS A 41 4.237 -10.309 1.155 1.00 0.00 H new ATOM 0 HE2 LYS A 41 1.986 -10.594 1.435 1.00 0.00 H new ATOM 0 HE3 LYS A 41 1.879 -9.198 0.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 0.472 -11.038 -0.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 1.636 -10.642 -1.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 1.842 -12.021 -0.543 1.00 0.00 H new ATOM 612 N GLN A 42 5.395 -9.599 -4.838 1.00 0.00 N ATOM 613 CA GLN A 42 6.417 -10.446 -5.441 1.00 0.00 C ATOM 614 C GLN A 42 7.641 -9.648 -5.907 1.00 0.00 C ATOM 615 O GLN A 42 8.763 -10.115 -5.711 1.00 0.00 O ATOM 616 CB GLN A 42 5.816 -11.251 -6.608 1.00 0.00 C ATOM 617 CG GLN A 42 6.683 -12.462 -7.000 1.00 0.00 C ATOM 618 CD GLN A 42 6.617 -13.566 -5.946 1.00 0.00 C ATOM 619 OE1 GLN A 42 5.634 -14.304 -5.880 1.00 0.00 O ATOM 620 NE2 GLN A 42 7.616 -13.705 -5.092 1.00 0.00 N ATOM 0 H GLN A 42 4.562 -9.463 -5.411 1.00 0.00 H new ATOM 0 HA GLN A 42 6.766 -11.134 -4.671 1.00 0.00 H new ATOM 0 HB2 GLN A 42 4.820 -11.596 -6.331 1.00 0.00 H new ATOM 0 HB3 GLN A 42 5.698 -10.598 -7.473 1.00 0.00 H new ATOM 0 HG2 GLN A 42 6.348 -12.854 -7.960 1.00 0.00 H new ATOM 0 HG3 GLN A 42 7.717 -12.143 -7.129 1.00 0.00 H new ATOM 0 HE21 GLN A 42 8.428 -13.090 -5.152 1.00 0.00 H new ATOM 0 HE22 GLN A 42 7.575 -14.427 -4.373 1.00 0.00 H new ATOM 629 N ASP A 43 7.441 -8.456 -6.482 1.00 0.00 N ATOM 630 CA ASP A 43 8.524 -7.608 -7.009 1.00 0.00 C ATOM 631 C ASP A 43 8.868 -6.425 -6.100 1.00 0.00 C ATOM 632 O ASP A 43 9.806 -5.689 -6.384 1.00 0.00 O ATOM 633 CB ASP A 43 8.115 -7.113 -8.405 1.00 0.00 C ATOM 634 CG ASP A 43 9.290 -6.801 -9.333 1.00 0.00 C ATOM 635 OD1 ASP A 43 9.758 -7.722 -10.039 1.00 0.00 O ATOM 636 OD2 ASP A 43 9.628 -5.615 -9.524 1.00 0.00 O ATOM 0 H ASP A 43 6.514 -8.046 -6.597 1.00 0.00 H new ATOM 0 HA ASP A 43 9.429 -8.213 -7.059 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.487 -7.869 -8.876 1.00 0.00 H new ATOM 0 HB3 ASP A 43 7.506 -6.216 -8.295 1.00 0.00 H new ATOM 641 N ASN A 44 8.139 -6.243 -4.993 1.00 0.00 N ATOM 642 CA ASN A 44 8.351 -5.151 -4.037 1.00 0.00 C ATOM 643 C ASN A 44 8.544 -5.651 -2.608 1.00 0.00 C ATOM 644 O ASN A 44 8.933 -4.874 -1.739 1.00 0.00 O ATOM 645 CB ASN A 44 7.191 -4.152 -4.085 1.00 0.00 C ATOM 646 CG ASN A 44 7.002 -3.551 -5.465 1.00 0.00 C ATOM 647 OD1 ASN A 44 7.634 -2.566 -5.819 1.00 0.00 O ATOM 648 ND2 ASN A 44 6.138 -4.135 -6.275 1.00 0.00 N ATOM 0 H ASN A 44 7.371 -6.862 -4.732 1.00 0.00 H new ATOM 0 HA ASN A 44 9.272 -4.652 -4.338 1.00 0.00 H new ATOM 0 HB2 ASN A 44 6.272 -4.652 -3.780 1.00 0.00 H new ATOM 0 HB3 ASN A 44 7.373 -3.353 -3.366 1.00 0.00 H new ATOM 0 HD21 ASN A 44 5.989 -3.765 -7.214 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.620 -4.956 -5.962 1.00 0.00 H new ATOM 655 N GLY A 45 8.309 -6.938 -2.349 1.00 0.00 N ATOM 656 CA GLY A 45 8.470 -7.536 -1.035 1.00 0.00 C ATOM 657 C GLY A 45 7.278 -7.309 -0.127 1.00 0.00 C ATOM 658 O GLY A 45 6.242 -6.778 -0.534 1.00 0.00 O ATOM 0 H GLY A 45 7.997 -7.599 -3.061 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.634 -8.608 -1.148 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.362 -7.125 -0.563 1.00 0.00 H new ATOM 662 N GLU A 46 7.412 -7.810 1.100 1.00 0.00 N ATOM 663 CA GLU A 46 6.389 -7.697 2.126 1.00 0.00 C ATOM 664 C GLU A 46 6.081 -6.226 2.389 1.00 0.00 C ATOM 665 O GLU A 46 6.931 -5.348 2.224 1.00 0.00 O ATOM 666 CB GLU A 46 6.802 -8.451 3.402 1.00 0.00 C ATOM 667 CG GLU A 46 8.118 -7.964 4.029 1.00 0.00 C ATOM 668 CD GLU A 46 8.529 -8.814 5.225 1.00 0.00 C ATOM 669 OE1 GLU A 46 8.965 -9.976 5.050 1.00 0.00 O ATOM 670 OE2 GLU A 46 8.428 -8.338 6.381 1.00 0.00 O ATOM 0 H GLU A 46 8.245 -8.311 1.408 1.00 0.00 H new ATOM 0 HA GLU A 46 5.472 -8.169 1.774 1.00 0.00 H new ATOM 0 HB2 GLU A 46 6.005 -8.356 4.140 1.00 0.00 H new ATOM 0 HB3 GLU A 46 6.895 -9.512 3.169 1.00 0.00 H new ATOM 0 HG2 GLU A 46 8.908 -7.988 3.278 1.00 0.00 H new ATOM 0 HG3 GLU A 46 8.008 -6.926 4.343 1.00 0.00 H new ATOM 677 N TRP A 47 4.866 -5.959 2.848 1.00 0.00 N ATOM 678 CA TRP A 47 4.404 -4.618 3.140 1.00 0.00 C ATOM 679 C TRP A 47 3.622 -4.572 4.438 1.00 0.00 C ATOM 680 O TRP A 47 3.231 -5.594 5.013 1.00 0.00 O ATOM 681 CB TRP A 47 3.543 -4.119 1.966 1.00 0.00 C ATOM 682 CG TRP A 47 2.488 -5.050 1.441 1.00 0.00 C ATOM 683 CD1 TRP A 47 2.621 -5.780 0.316 1.00 0.00 C ATOM 684 CD2 TRP A 47 1.159 -5.369 1.962 1.00 0.00 C ATOM 685 NE1 TRP A 47 1.454 -6.461 0.057 1.00 0.00 N ATOM 686 CE2 TRP A 47 0.523 -6.269 1.054 1.00 0.00 C ATOM 687 CE3 TRP A 47 0.419 -4.997 3.107 1.00 0.00 C ATOM 688 CZ2 TRP A 47 -0.781 -6.744 1.257 1.00 0.00 C ATOM 689 CZ3 TRP A 47 -0.873 -5.505 3.344 1.00 0.00 C ATOM 690 CH2 TRP A 47 -1.479 -6.366 2.414 1.00 0.00 C ATOM 0 H TRP A 47 4.168 -6.680 3.029 1.00 0.00 H new ATOM 0 HA TRP A 47 5.268 -3.965 3.264 1.00 0.00 H new ATOM 0 HB2 TRP A 47 3.054 -3.195 2.275 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.210 -3.866 1.142 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.512 -5.824 -0.292 1.00 0.00 H new ATOM 0 HE1 TRP A 47 1.298 -7.037 -0.770 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.854 -4.308 3.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.244 -7.395 0.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.401 -5.231 4.246 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -2.479 -6.736 2.589 1.00 0.00 H new ATOM 701 N THR A 48 3.401 -3.350 4.885 1.00 0.00 N ATOM 702 CA THR A 48 2.658 -2.989 6.068 1.00 0.00 C ATOM 703 C THR A 48 1.559 -2.049 5.572 1.00 0.00 C ATOM 704 O THR A 48 1.671 -1.487 4.475 1.00 0.00 O ATOM 705 CB THR A 48 3.605 -2.347 7.097 1.00 0.00 C ATOM 706 OG1 THR A 48 4.365 -1.312 6.503 1.00 0.00 O ATOM 707 CG2 THR A 48 4.593 -3.382 7.655 1.00 0.00 C ATOM 0 H THR A 48 3.762 -2.532 4.395 1.00 0.00 H new ATOM 0 HA THR A 48 2.211 -3.838 6.585 1.00 0.00 H new ATOM 0 HB THR A 48 2.981 -1.950 7.898 1.00 0.00 H new ATOM 0 HG1 THR A 48 4.959 -0.916 7.174 1.00 0.00 H new ATOM 0 HG21 THR A 48 5.251 -2.903 8.380 1.00 0.00 H new ATOM 0 HG22 THR A 48 4.041 -4.186 8.142 1.00 0.00 H new ATOM 0 HG23 THR A 48 5.189 -3.792 6.840 1.00 0.00 H new ATOM 715 N VAL A 49 0.477 -1.900 6.329 1.00 0.00 N ATOM 716 CA VAL A 49 -0.621 -1.022 5.951 1.00 0.00 C ATOM 717 C VAL A 49 -1.133 -0.321 7.205 1.00 0.00 C ATOM 718 O VAL A 49 -1.153 -0.913 8.291 1.00 0.00 O ATOM 719 CB VAL A 49 -1.691 -1.783 5.129 1.00 0.00 C ATOM 720 CG1 VAL A 49 -2.275 -2.998 5.859 1.00 0.00 C ATOM 721 CG2 VAL A 49 -2.847 -0.872 4.687 1.00 0.00 C ATOM 0 H VAL A 49 0.338 -2.382 7.217 1.00 0.00 H new ATOM 0 HA VAL A 49 -0.285 -0.239 5.271 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.151 -2.139 4.251 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -3.017 -3.482 5.224 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.476 -3.704 6.087 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -2.747 -2.673 6.786 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.570 -1.453 4.114 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -3.335 -0.451 5.566 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -2.457 -0.065 4.067 1.00 0.00 H new ATOM 731 N ASP A 50 -1.559 0.934 7.070 1.00 0.00 N ATOM 732 CA ASP A 50 -2.083 1.748 8.155 1.00 0.00 C ATOM 733 C ASP A 50 -3.431 2.333 7.776 1.00 0.00 C ATOM 734 O ASP A 50 -3.678 2.644 6.607 1.00 0.00 O ATOM 735 CB ASP A 50 -1.109 2.849 8.572 1.00 0.00 C ATOM 736 CG ASP A 50 -1.309 3.205 10.043 1.00 0.00 C ATOM 737 OD1 ASP A 50 -1.485 2.277 10.869 1.00 0.00 O ATOM 738 OD2 ASP A 50 -1.258 4.415 10.354 1.00 0.00 O ATOM 0 H ASP A 50 -1.547 1.423 6.175 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.214 1.096 9.018 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -0.084 2.518 8.407 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -1.262 3.733 7.953 1.00 0.00 H new ATOM 743 N VAL A 51 -4.328 2.384 8.759 1.00 0.00 N ATOM 744 CA VAL A 51 -5.686 2.883 8.632 1.00 0.00 C ATOM 745 C VAL A 51 -5.712 4.375 8.970 1.00 0.00 C ATOM 746 O VAL A 51 -5.353 4.761 10.084 1.00 0.00 O ATOM 747 CB VAL A 51 -6.619 2.006 9.507 1.00 0.00 C ATOM 748 CG1 VAL A 51 -6.292 2.000 11.011 1.00 0.00 C ATOM 749 CG2 VAL A 51 -8.098 2.344 9.309 1.00 0.00 C ATOM 0 H VAL A 51 -4.114 2.064 9.704 1.00 0.00 H new ATOM 0 HA VAL A 51 -6.057 2.806 7.610 1.00 0.00 H new ATOM 0 HB VAL A 51 -6.422 0.998 9.142 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -7.001 1.358 11.535 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -5.281 1.623 11.162 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -6.363 3.015 11.403 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -8.706 1.701 9.945 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -8.272 3.387 9.575 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -8.371 2.186 8.266 1.00 0.00 H new ATOM 759 N ALA A 52 -6.128 5.223 8.032 1.00 0.00 N ATOM 760 CA ALA A 52 -6.234 6.666 8.204 1.00 0.00 C ATOM 761 C ALA A 52 -7.611 7.107 7.702 1.00 0.00 C ATOM 762 O ALA A 52 -8.290 6.356 6.998 1.00 0.00 O ATOM 763 CB ALA A 52 -5.100 7.363 7.447 1.00 0.00 C ATOM 0 H ALA A 52 -6.409 4.912 7.102 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.138 6.942 9.254 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.184 8.442 7.579 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -4.140 7.023 7.836 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -5.168 7.121 6.386 1.00 0.00 H new ATOM 769 N ASP A 53 -8.023 8.322 8.066 1.00 0.00 N ATOM 770 CA ASP A 53 -9.300 8.941 7.685 1.00 0.00 C ATOM 771 C ASP A 53 -10.459 7.939 7.848 1.00 0.00 C ATOM 772 O ASP A 53 -11.204 7.678 6.907 1.00 0.00 O ATOM 773 CB ASP A 53 -9.232 9.505 6.247 1.00 0.00 C ATOM 774 CG ASP A 53 -8.201 10.618 6.021 1.00 0.00 C ATOM 775 OD1 ASP A 53 -7.010 10.486 6.391 1.00 0.00 O ATOM 776 OD2 ASP A 53 -8.572 11.709 5.526 1.00 0.00 O ATOM 0 H ASP A 53 -7.456 8.929 8.658 1.00 0.00 H new ATOM 0 HA ASP A 53 -9.491 9.779 8.355 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -9.011 8.685 5.564 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -10.217 9.886 5.978 1.00 0.00 H new ATOM 781 N GLN A 54 -10.597 7.331 9.032 1.00 0.00 N ATOM 782 CA GLN A 54 -11.630 6.342 9.374 1.00 0.00 C ATOM 783 C GLN A 54 -11.661 5.100 8.458 1.00 0.00 C ATOM 784 O GLN A 54 -12.670 4.391 8.429 1.00 0.00 O ATOM 785 CB GLN A 54 -13.029 6.978 9.447 1.00 0.00 C ATOM 786 CG GLN A 54 -13.147 8.225 10.322 1.00 0.00 C ATOM 787 CD GLN A 54 -14.600 8.398 10.743 1.00 0.00 C ATOM 788 OE1 GLN A 54 -14.912 8.329 11.928 1.00 0.00 O ATOM 789 NE2 GLN A 54 -15.510 8.580 9.803 1.00 0.00 N ATOM 0 H GLN A 54 -9.967 7.521 9.811 1.00 0.00 H new ATOM 0 HA GLN A 54 -11.342 5.985 10.363 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -13.344 7.236 8.436 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -13.729 6.229 9.818 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -12.509 8.130 11.201 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -12.806 9.103 9.774 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -15.228 8.634 8.824 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -16.494 8.666 10.056 1.00 0.00 H new ATOM 798 N GLY A 55 -10.583 4.825 7.722 1.00 0.00 N ATOM 799 CA GLY A 55 -10.448 3.700 6.807 1.00 0.00 C ATOM 800 C GLY A 55 -10.533 4.123 5.347 1.00 0.00 C ATOM 801 O GLY A 55 -10.166 3.337 4.474 1.00 0.00 O ATOM 0 H GLY A 55 -9.746 5.408 7.752 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -9.493 3.205 6.983 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -11.229 2.970 7.016 1.00 0.00 H new ATOM 805 N TYR A 56 -10.987 5.351 5.067 1.00 0.00 N ATOM 806 CA TYR A 56 -11.126 5.878 3.713 1.00 0.00 C ATOM 807 C TYR A 56 -9.763 6.192 3.090 1.00 0.00 C ATOM 808 O TYR A 56 -9.675 6.392 1.875 1.00 0.00 O ATOM 809 CB TYR A 56 -12.038 7.117 3.698 1.00 0.00 C ATOM 810 CG TYR A 56 -13.489 6.856 4.079 1.00 0.00 C ATOM 811 CD1 TYR A 56 -13.837 6.550 5.409 1.00 0.00 C ATOM 812 CD2 TYR A 56 -14.506 6.915 3.104 1.00 0.00 C ATOM 813 CE1 TYR A 56 -15.171 6.338 5.777 1.00 0.00 C ATOM 814 CE2 TYR A 56 -15.850 6.709 3.468 1.00 0.00 C ATOM 815 CZ TYR A 56 -16.192 6.436 4.811 1.00 0.00 C ATOM 816 OH TYR A 56 -17.492 6.276 5.172 1.00 0.00 O ATOM 0 H TYR A 56 -11.271 6.013 5.789 1.00 0.00 H new ATOM 0 HA TYR A 56 -11.594 5.104 3.104 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -11.627 7.860 4.382 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -12.014 7.555 2.700 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -13.062 6.478 6.157 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -14.253 7.119 2.074 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -15.417 6.099 6.801 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -16.624 6.760 2.716 1.00 0.00 H new ATOM 0 HH TYR A 56 -18.065 6.376 4.383 1.00 0.00 H new ATOM 826 N THR A 57 -8.693 6.216 3.880 1.00 0.00 N ATOM 827 CA THR A 57 -7.342 6.481 3.434 1.00 0.00 C ATOM 828 C THR A 57 -6.489 5.330 3.963 1.00 0.00 C ATOM 829 O THR A 57 -6.565 4.969 5.138 1.00 0.00 O ATOM 830 CB THR A 57 -6.924 7.874 3.921 1.00 0.00 C ATOM 831 OG1 THR A 57 -7.751 8.844 3.298 1.00 0.00 O ATOM 832 CG2 THR A 57 -5.483 8.221 3.578 1.00 0.00 C ATOM 0 H THR A 57 -8.753 6.044 4.884 1.00 0.00 H new ATOM 0 HA THR A 57 -7.228 6.513 2.350 1.00 0.00 H new ATOM 0 HB THR A 57 -7.025 7.870 5.006 1.00 0.00 H new ATOM 0 HG1 THR A 57 -7.396 9.740 3.476 1.00 0.00 H new ATOM 0 HG21 THR A 57 -5.251 9.219 3.950 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.814 7.496 4.041 1.00 0.00 H new ATOM 0 HG23 THR A 57 -5.351 8.197 2.496 1.00 0.00 H new ATOM 840 N LEU A 58 -5.712 4.714 3.075 1.00 0.00 N ATOM 841 CA LEU A 58 -4.838 3.596 3.404 1.00 0.00 C ATOM 842 C LEU A 58 -3.418 3.955 3.024 1.00 0.00 C ATOM 843 O LEU A 58 -3.180 4.468 1.932 1.00 0.00 O ATOM 844 CB LEU A 58 -5.268 2.307 2.683 1.00 0.00 C ATOM 845 CG LEU A 58 -6.551 1.664 3.229 1.00 0.00 C ATOM 846 CD1 LEU A 58 -6.873 0.411 2.408 1.00 0.00 C ATOM 847 CD2 LEU A 58 -6.407 1.287 4.704 1.00 0.00 C ATOM 0 H LEU A 58 -5.673 4.984 2.092 1.00 0.00 H new ATOM 0 HA LEU A 58 -4.905 3.407 4.475 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -5.411 2.529 1.625 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.457 1.582 2.750 1.00 0.00 H new ATOM 0 HG LEU A 58 -7.360 2.390 3.147 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -7.783 -0.051 2.791 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.018 0.688 1.364 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -6.047 -0.296 2.485 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -7.334 0.835 5.056 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -5.589 0.575 4.820 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -6.195 2.182 5.289 1.00 0.00 H new ATOM 859 N ASN A 59 -2.482 3.736 3.937 1.00 0.00 N ATOM 860 CA ASN A 59 -1.064 3.996 3.720 1.00 0.00 C ATOM 861 C ASN A 59 -0.459 2.611 3.630 1.00 0.00 C ATOM 862 O ASN A 59 -0.642 1.844 4.566 1.00 0.00 O ATOM 863 CB ASN A 59 -0.454 4.796 4.877 1.00 0.00 C ATOM 864 CG ASN A 59 -1.119 6.152 5.051 1.00 0.00 C ATOM 865 OD1 ASN A 59 -1.486 6.818 4.081 1.00 0.00 O ATOM 866 ND2 ASN A 59 -1.318 6.571 6.286 1.00 0.00 N ATOM 0 H ASN A 59 -2.689 3.367 4.865 1.00 0.00 H new ATOM 0 HA ASN A 59 -0.879 4.598 2.830 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -0.549 4.225 5.801 1.00 0.00 H new ATOM 0 HB3 ASN A 59 0.612 4.936 4.697 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -1.784 7.463 6.453 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -1.006 6.003 7.074 1.00 0.00 H new ATOM 873 N ILE A 60 0.188 2.255 2.524 1.00 0.00 N ATOM 874 CA ILE A 60 0.799 0.951 2.304 1.00 0.00 C ATOM 875 C ILE A 60 2.267 1.220 1.991 1.00 0.00 C ATOM 876 O ILE A 60 2.562 1.955 1.044 1.00 0.00 O ATOM 877 CB ILE A 60 0.085 0.196 1.151 1.00 0.00 C ATOM 878 CG1 ILE A 60 -1.435 0.048 1.401 1.00 0.00 C ATOM 879 CG2 ILE A 60 0.725 -1.193 0.944 1.00 0.00 C ATOM 880 CD1 ILE A 60 -2.230 -0.440 0.186 1.00 0.00 C ATOM 0 H ILE A 60 0.304 2.887 1.732 1.00 0.00 H new ATOM 0 HA ILE A 60 0.708 0.308 3.180 1.00 0.00 H new ATOM 0 HB ILE A 60 0.211 0.793 0.248 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -1.589 -0.649 2.225 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.834 1.011 1.719 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.215 -1.712 0.132 1.00 0.00 H new ATOM 0 HG22 ILE A 60 1.779 -1.074 0.693 1.00 0.00 H new ATOM 0 HG23 ILE A 60 0.634 -1.776 1.861 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.285 -0.516 0.448 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -2.110 0.267 -0.635 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -1.861 -1.419 -0.121 1.00 0.00 H new ATOM 892 N GLN A 61 3.183 0.651 2.772 1.00 0.00 N ATOM 893 CA GLN A 61 4.610 0.824 2.564 1.00 0.00 C ATOM 894 C GLN A 61 5.229 -0.549 2.348 1.00 0.00 C ATOM 895 O GLN A 61 4.985 -1.476 3.119 1.00 0.00 O ATOM 896 CB GLN A 61 5.267 1.568 3.740 1.00 0.00 C ATOM 897 CG GLN A 61 6.640 2.105 3.311 1.00 0.00 C ATOM 898 CD GLN A 61 7.514 2.542 4.479 1.00 0.00 C ATOM 899 OE1 GLN A 61 7.169 3.433 5.257 1.00 0.00 O ATOM 900 NE2 GLN A 61 8.683 1.941 4.604 1.00 0.00 N ATOM 0 H GLN A 61 2.951 0.056 3.568 1.00 0.00 H new ATOM 0 HA GLN A 61 4.781 1.443 1.683 1.00 0.00 H new ATOM 0 HB2 GLN A 61 4.629 2.390 4.064 1.00 0.00 H new ATOM 0 HB3 GLN A 61 5.378 0.896 4.591 1.00 0.00 H new ATOM 0 HG2 GLN A 61 7.162 1.333 2.746 1.00 0.00 H new ATOM 0 HG3 GLN A 61 6.496 2.951 2.639 1.00 0.00 H new ATOM 0 HE21 GLN A 61 8.951 1.205 3.950 1.00 0.00 H new ATOM 0 HE22 GLN A 61 9.318 2.212 5.355 1.00 0.00 H new ATOM 909 N PHE A 62 5.979 -0.690 1.258 1.00 0.00 N ATOM 910 CA PHE A 62 6.670 -1.918 0.919 1.00 0.00 C ATOM 911 C PHE A 62 8.001 -1.871 1.664 1.00 0.00 C ATOM 912 O PHE A 62 8.740 -0.883 1.584 1.00 0.00 O ATOM 913 CB PHE A 62 6.864 -2.041 -0.596 1.00 0.00 C ATOM 914 CG PHE A 62 5.578 -2.304 -1.364 1.00 0.00 C ATOM 915 CD1 PHE A 62 5.087 -3.618 -1.493 1.00 0.00 C ATOM 916 CD2 PHE A 62 4.877 -1.248 -1.974 1.00 0.00 C ATOM 917 CE1 PHE A 62 3.909 -3.870 -2.222 1.00 0.00 C ATOM 918 CE2 PHE A 62 3.701 -1.500 -2.698 1.00 0.00 C ATOM 919 CZ PHE A 62 3.208 -2.807 -2.811 1.00 0.00 C ATOM 0 H PHE A 62 6.122 0.059 0.580 1.00 0.00 H new ATOM 0 HA PHE A 62 6.095 -2.796 1.213 1.00 0.00 H new ATOM 0 HB2 PHE A 62 7.317 -1.123 -0.970 1.00 0.00 H new ATOM 0 HB3 PHE A 62 7.567 -2.849 -0.798 1.00 0.00 H new ATOM 0 HD1 PHE A 62 5.617 -4.437 -1.030 1.00 0.00 H new ATOM 0 HD2 PHE A 62 5.246 -0.237 -1.885 1.00 0.00 H new ATOM 0 HE1 PHE A 62 3.545 -4.881 -2.328 1.00 0.00 H new ATOM 0 HE2 PHE A 62 3.174 -0.684 -3.170 1.00 0.00 H new ATOM 0 HZ PHE A 62 2.291 -2.995 -3.350 1.00 0.00 H new ATOM 929 N ALA A 63 8.275 -2.914 2.442 1.00 0.00 N ATOM 930 CA ALA A 63 9.493 -3.059 3.222 1.00 0.00 C ATOM 931 C ALA A 63 10.677 -3.469 2.334 1.00 0.00 C ATOM 932 O ALA A 63 11.818 -3.419 2.798 1.00 0.00 O ATOM 933 CB ALA A 63 9.263 -4.101 4.321 1.00 0.00 C ATOM 0 H ALA A 63 7.636 -3.702 2.548 1.00 0.00 H new ATOM 0 HA ALA A 63 9.739 -2.098 3.673 1.00 0.00 H new ATOM 0 HB1 ALA A 63 10.173 -4.215 4.910 1.00 0.00 H new ATOM 0 HB2 ALA A 63 8.450 -3.773 4.969 1.00 0.00 H new ATOM 0 HB3 ALA A 63 9.002 -5.057 3.867 1.00 0.00 H new ATOM 939 N GLY A 64 10.424 -3.816 1.070 1.00 0.00 N ATOM 940 CA GLY A 64 11.413 -4.234 0.093 1.00 0.00 C ATOM 941 C GLY A 64 11.565 -5.750 0.096 1.00 0.00 C ATOM 942 O GLY A 64 11.168 -6.439 1.040 1.00 0.00 O ATOM 0 H GLY A 64 9.478 -3.810 0.689 1.00 0.00 H new ATOM 0 HA2 GLY A 64 11.117 -3.895 -0.900 1.00 0.00 H new ATOM 0 HA3 GLY A 64 12.372 -3.767 0.316 1.00 0.00 H new