USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=15 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= 0.18 X(o=0.36,f=0) USER MOD Set 1.2: A 59 ASN : amide:sc= 0.179 K(o=0.36,f=-0.25) USER MOD Set 2.1: A 18 GLN : amide:sc= 1.16 X(o=2.4,f=2.1) USER MOD Set 2.2: A 36 TYR OH : rot 172:sc= 1.27 USER MOD Set 3.1: A 14 ASN : amide:sc= 0.59 K(o=1.2,f=-0.077) USER MOD Set 3.2: A 16 SER OG : rot 180:sc= 0.655 USER MOD Set 4.1: A 7 LYS NZ :NH3+ -138:sc= -0.166 (180deg=-1.21) USER MOD Set 4.2: A 57 THR OG1 : rot 161:sc= 1.22 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 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= 0.0824 USER MOD Single : A 28 GLN : amide:sc= -0.106 X(o=-0.11,f=-0.16) USER MOD Single : A 30 THR OG1 : rot 79:sc= 1.2 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 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.0706 F(o=-0.74,f=-0.071) USER MOD Single : A 44 ASN : amide:sc= 1.19 K(o=1.2,f=-0.22) 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 165:sc=-0.00287 USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 33 N GLU A 3 -22.414 3.556 -1.589 1.00 0.00 N ATOM 34 CA GLU A 3 -21.056 3.007 -1.577 1.00 0.00 C ATOM 35 C GLU A 3 -20.038 4.089 -1.199 1.00 0.00 C ATOM 36 O GLU A 3 -20.385 5.273 -1.125 1.00 0.00 O ATOM 37 CB GLU A 3 -20.757 2.373 -2.944 1.00 0.00 C ATOM 38 CG GLU A 3 -20.807 3.368 -4.116 1.00 0.00 C ATOM 39 CD GLU A 3 -21.387 2.707 -5.360 1.00 0.00 C ATOM 40 OE1 GLU A 3 -22.614 2.462 -5.412 1.00 0.00 O ATOM 41 OE2 GLU A 3 -20.605 2.347 -6.267 1.00 0.00 O ATOM 0 HA GLU A 3 -20.976 2.229 -0.818 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -19.769 1.913 -2.912 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -21.475 1.574 -3.128 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -21.413 4.231 -3.841 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -19.804 3.738 -4.329 1.00 0.00 H new ATOM 48 N VAL A 4 -18.783 3.702 -0.975 1.00 0.00 N ATOM 49 CA VAL A 4 -17.684 4.577 -0.574 1.00 0.00 C ATOM 50 C VAL A 4 -16.470 4.413 -1.494 1.00 0.00 C ATOM 51 O VAL A 4 -16.474 3.575 -2.398 1.00 0.00 O ATOM 52 CB VAL A 4 -17.342 4.304 0.909 1.00 0.00 C ATOM 53 CG1 VAL A 4 -18.518 4.676 1.826 1.00 0.00 C ATOM 54 CG2 VAL A 4 -16.934 2.850 1.195 1.00 0.00 C ATOM 0 H VAL A 4 -18.493 2.729 -1.072 1.00 0.00 H new ATOM 0 HA VAL A 4 -17.992 5.618 -0.673 1.00 0.00 H new ATOM 0 HB VAL A 4 -16.479 4.935 1.120 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -18.249 4.474 2.863 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -18.748 5.735 1.711 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -19.392 4.083 1.555 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -16.709 2.737 2.256 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -17.752 2.183 0.924 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -16.051 2.598 0.608 1.00 0.00 H new ATOM 64 N THR A 5 -15.452 5.251 -1.276 1.00 0.00 N ATOM 65 CA THR A 5 -14.198 5.265 -2.013 1.00 0.00 C ATOM 66 C THR A 5 -13.069 5.194 -0.974 1.00 0.00 C ATOM 67 O THR A 5 -13.097 5.935 0.011 1.00 0.00 O ATOM 68 CB THR A 5 -14.117 6.525 -2.891 1.00 0.00 C ATOM 69 OG1 THR A 5 -15.324 6.744 -3.607 1.00 0.00 O ATOM 70 CG2 THR A 5 -12.984 6.412 -3.909 1.00 0.00 C ATOM 0 H THR A 5 -15.487 5.966 -0.549 1.00 0.00 H new ATOM 0 HA THR A 5 -14.115 4.417 -2.693 1.00 0.00 H new ATOM 0 HB THR A 5 -13.936 7.360 -2.214 1.00 0.00 H new ATOM 0 HG1 THR A 5 -15.238 7.553 -4.153 1.00 0.00 H new ATOM 0 HG21 THR A 5 -12.949 7.316 -4.517 1.00 0.00 H new ATOM 0 HG22 THR A 5 -12.036 6.290 -3.386 1.00 0.00 H new ATOM 0 HG23 THR A 5 -13.157 5.549 -4.552 1.00 0.00 H new ATOM 78 N ILE A 6 -12.070 4.338 -1.190 1.00 0.00 N ATOM 79 CA ILE A 6 -10.918 4.104 -0.317 1.00 0.00 C ATOM 80 C ILE A 6 -9.636 4.402 -1.119 1.00 0.00 C ATOM 81 O ILE A 6 -9.400 3.808 -2.168 1.00 0.00 O ATOM 82 CB ILE A 6 -11.044 2.657 0.235 1.00 0.00 C ATOM 83 CG1 ILE A 6 -12.290 2.549 1.154 1.00 0.00 C ATOM 84 CG2 ILE A 6 -9.836 2.157 1.021 1.00 0.00 C ATOM 85 CD1 ILE A 6 -12.353 1.319 2.080 1.00 0.00 C ATOM 0 H ILE A 6 -12.041 3.756 -2.027 1.00 0.00 H new ATOM 0 HA ILE A 6 -10.877 4.763 0.550 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.127 2.028 -0.651 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -12.337 3.445 1.773 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -13.180 2.549 0.525 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -10.021 1.139 1.364 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.954 2.170 0.380 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.668 2.805 1.882 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.268 1.355 2.672 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -12.346 0.410 1.479 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.490 1.320 2.746 1.00 0.00 H new ATOM 97 N LYS A 7 -8.830 5.364 -0.654 1.00 0.00 N ATOM 98 CA LYS A 7 -7.574 5.833 -1.247 1.00 0.00 C ATOM 99 C LYS A 7 -6.399 5.061 -0.676 1.00 0.00 C ATOM 100 O LYS A 7 -6.222 5.088 0.539 1.00 0.00 O ATOM 101 CB LYS A 7 -7.380 7.312 -0.870 1.00 0.00 C ATOM 102 CG LYS A 7 -5.994 7.853 -1.276 1.00 0.00 C ATOM 103 CD LYS A 7 -5.823 9.370 -1.137 1.00 0.00 C ATOM 104 CE LYS A 7 -6.201 9.962 0.229 1.00 0.00 C ATOM 105 NZ LYS A 7 -7.660 10.146 0.400 1.00 0.00 N ATOM 0 H LYS A 7 -9.054 5.868 0.204 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.620 5.693 -2.327 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -8.154 7.910 -1.351 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.510 7.428 0.206 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.236 7.360 -0.667 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.801 7.574 -2.312 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.783 9.620 -1.345 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.427 9.857 -1.903 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.829 9.308 1.017 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.703 10.924 0.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.843 11.061 0.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.124 10.127 -0.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.040 9.379 0.992 1.00 0.00 H new ATOM 119 N ALA A 8 -5.584 4.409 -1.492 1.00 0.00 N ATOM 120 CA ALA A 8 -4.429 3.659 -1.029 1.00 0.00 C ATOM 121 C ALA A 8 -3.149 4.270 -1.589 1.00 0.00 C ATOM 122 O ALA A 8 -2.941 4.306 -2.804 1.00 0.00 O ATOM 123 CB ALA A 8 -4.570 2.177 -1.370 1.00 0.00 C ATOM 0 H ALA A 8 -5.708 4.386 -2.504 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.372 3.723 0.058 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.693 1.637 -1.013 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.463 1.777 -0.890 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.655 2.059 -2.450 1.00 0.00 H new ATOM 129 N ASN A 9 -2.324 4.793 -0.684 1.00 0.00 N ATOM 130 CA ASN A 9 -1.040 5.411 -0.970 1.00 0.00 C ATOM 131 C ASN A 9 -0.028 4.271 -0.963 1.00 0.00 C ATOM 132 O ASN A 9 0.209 3.676 0.089 1.00 0.00 O ATOM 133 CB ASN A 9 -0.667 6.447 0.105 1.00 0.00 C ATOM 134 CG ASN A 9 -1.738 7.506 0.304 1.00 0.00 C ATOM 135 OD1 ASN A 9 -2.014 8.312 -0.579 1.00 0.00 O ATOM 136 ND2 ASN A 9 -2.378 7.525 1.460 1.00 0.00 N ATOM 0 H ASN A 9 -2.546 4.795 0.311 1.00 0.00 H new ATOM 0 HA ASN A 9 -1.064 5.940 -1.923 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -0.490 5.934 1.050 1.00 0.00 H new ATOM 0 HB3 ASN A 9 0.268 6.932 -0.174 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.111 8.215 1.626 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.139 6.850 2.186 1.00 0.00 H new ATOM 143 N LEU A 10 0.527 3.918 -2.119 1.00 0.00 N ATOM 144 CA LEU A 10 1.507 2.850 -2.285 1.00 0.00 C ATOM 145 C LEU A 10 2.888 3.500 -2.318 1.00 0.00 C ATOM 146 O LEU A 10 3.196 4.271 -3.234 1.00 0.00 O ATOM 147 CB LEU A 10 1.215 2.057 -3.570 1.00 0.00 C ATOM 148 CG LEU A 10 -0.092 1.241 -3.472 1.00 0.00 C ATOM 149 CD1 LEU A 10 -0.802 1.194 -4.829 1.00 0.00 C ATOM 150 CD2 LEU A 10 0.184 -0.186 -2.981 1.00 0.00 C ATOM 0 H LEU A 10 0.298 4.385 -2.997 1.00 0.00 H new ATOM 0 HA LEU A 10 1.459 2.138 -1.461 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.148 2.746 -4.412 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.047 1.383 -3.775 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.739 1.738 -2.749 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.721 0.614 -4.739 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.042 2.208 -5.149 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.149 0.726 -5.565 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.754 -0.738 -2.921 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.856 -0.687 -3.678 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.646 -0.148 -1.995 1.00 0.00 H new ATOM 162 N ILE A 11 3.714 3.199 -1.318 1.00 0.00 N ATOM 163 CA ILE A 11 5.065 3.726 -1.156 1.00 0.00 C ATOM 164 C ILE A 11 6.029 2.552 -1.330 1.00 0.00 C ATOM 165 O ILE A 11 6.172 1.725 -0.427 1.00 0.00 O ATOM 166 CB ILE A 11 5.167 4.465 0.202 1.00 0.00 C ATOM 167 CG1 ILE A 11 4.196 5.672 0.245 1.00 0.00 C ATOM 168 CG2 ILE A 11 6.607 4.934 0.473 1.00 0.00 C ATOM 169 CD1 ILE A 11 4.118 6.360 1.611 1.00 0.00 C ATOM 0 H ILE A 11 3.449 2.557 -0.571 1.00 0.00 H new ATOM 0 HA ILE A 11 5.328 4.474 -1.904 1.00 0.00 H new ATOM 0 HB ILE A 11 4.884 3.760 0.984 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.508 6.403 -0.501 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.199 5.334 -0.037 1.00 0.00 H new ATOM 0 HG21 ILE A 11 6.647 5.449 1.433 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.272 4.071 0.496 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.923 5.615 -0.318 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.418 7.194 1.559 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.776 5.645 2.359 1.00 0.00 H new ATOM 0 HD13 ILE A 11 5.105 6.731 1.888 1.00 0.00 H new ATOM 181 N PHE A 12 6.621 2.423 -2.521 1.00 0.00 N ATOM 182 CA PHE A 12 7.557 1.348 -2.839 1.00 0.00 C ATOM 183 C PHE A 12 8.921 1.632 -2.215 1.00 0.00 C ATOM 184 O PHE A 12 9.311 2.794 -2.089 1.00 0.00 O ATOM 185 CB PHE A 12 7.686 1.198 -4.359 1.00 0.00 C ATOM 186 CG PHE A 12 6.366 0.924 -5.053 1.00 0.00 C ATOM 187 CD1 PHE A 12 5.708 -0.302 -4.841 1.00 0.00 C ATOM 188 CD2 PHE A 12 5.780 1.891 -5.890 1.00 0.00 C ATOM 189 CE1 PHE A 12 4.477 -0.561 -5.465 1.00 0.00 C ATOM 190 CE2 PHE A 12 4.550 1.631 -6.516 1.00 0.00 C ATOM 191 CZ PHE A 12 3.895 0.405 -6.305 1.00 0.00 C ATOM 0 H PHE A 12 6.461 3.068 -3.295 1.00 0.00 H new ATOM 0 HA PHE A 12 7.176 0.414 -2.425 1.00 0.00 H new ATOM 0 HB2 PHE A 12 8.122 2.108 -4.770 1.00 0.00 H new ATOM 0 HB3 PHE A 12 8.379 0.386 -4.579 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.151 -1.046 -4.196 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.277 2.836 -6.052 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.976 -1.504 -5.300 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.106 2.375 -7.161 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.949 0.206 -6.786 1.00 0.00 H new ATOM 201 N ALA A 13 9.669 0.580 -1.873 1.00 0.00 N ATOM 202 CA ALA A 13 10.995 0.674 -1.264 1.00 0.00 C ATOM 203 C ALA A 13 12.046 1.219 -2.239 1.00 0.00 C ATOM 204 O ALA A 13 13.163 1.530 -1.831 1.00 0.00 O ATOM 205 CB ALA A 13 11.418 -0.699 -0.728 1.00 0.00 C ATOM 0 H ALA A 13 9.361 -0.382 -2.016 1.00 0.00 H new ATOM 0 HA ALA A 13 10.931 1.384 -0.439 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.407 -0.624 -0.275 1.00 0.00 H new ATOM 0 HB2 ALA A 13 10.700 -1.034 0.021 1.00 0.00 H new ATOM 0 HB3 ALA A 13 11.448 -1.416 -1.548 1.00 0.00 H new ATOM 211 N ASN A 14 11.730 1.304 -3.537 1.00 0.00 N ATOM 212 CA ASN A 14 12.661 1.837 -4.529 1.00 0.00 C ATOM 213 C ASN A 14 12.739 3.369 -4.445 1.00 0.00 C ATOM 214 O ASN A 14 13.726 3.954 -4.880 1.00 0.00 O ATOM 215 CB ASN A 14 12.250 1.421 -5.948 1.00 0.00 C ATOM 216 CG ASN A 14 13.252 1.978 -6.957 1.00 0.00 C ATOM 217 OD1 ASN A 14 14.403 1.543 -7.008 1.00 0.00 O ATOM 218 ND2 ASN A 14 12.859 2.957 -7.749 1.00 0.00 N ATOM 0 H ASN A 14 10.833 1.008 -3.922 1.00 0.00 H new ATOM 0 HA ASN A 14 13.644 1.421 -4.309 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.210 0.334 -6.022 1.00 0.00 H new ATOM 0 HB3 ASN A 14 11.250 1.792 -6.171 1.00 0.00 H new ATOM 0 HD21 ASN A 14 13.512 3.366 -8.417 1.00 0.00 H new ATOM 0 HD22 ASN A 14 11.902 3.305 -7.693 1.00 0.00 H new ATOM 225 N GLY A 15 11.709 4.013 -3.888 1.00 0.00 N ATOM 226 CA GLY A 15 11.587 5.460 -3.746 1.00 0.00 C ATOM 227 C GLY A 15 10.370 5.958 -4.536 1.00 0.00 C ATOM 228 O GLY A 15 9.790 6.998 -4.210 1.00 0.00 O ATOM 0 H GLY A 15 10.904 3.515 -3.508 1.00 0.00 H new ATOM 0 HA2 GLY A 15 11.482 5.724 -2.694 1.00 0.00 H new ATOM 0 HA3 GLY A 15 12.492 5.948 -4.108 1.00 0.00 H new ATOM 232 N SER A 16 9.936 5.188 -5.535 1.00 0.00 N ATOM 233 CA SER A 16 8.802 5.457 -6.402 1.00 0.00 C ATOM 234 C SER A 16 7.500 5.367 -5.592 1.00 0.00 C ATOM 235 O SER A 16 7.429 4.652 -4.586 1.00 0.00 O ATOM 236 CB SER A 16 8.814 4.429 -7.551 1.00 0.00 C ATOM 237 OG SER A 16 10.141 4.088 -7.933 1.00 0.00 O ATOM 0 H SER A 16 10.398 4.309 -5.769 1.00 0.00 H new ATOM 0 HA SER A 16 8.867 6.462 -6.820 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.281 3.530 -7.241 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.280 4.836 -8.410 1.00 0.00 H new ATOM 0 HG SER A 16 10.114 3.433 -8.662 1.00 0.00 H new ATOM 243 N THR A 17 6.447 6.052 -6.038 1.00 0.00 N ATOM 244 CA THR A 17 5.148 6.053 -5.371 1.00 0.00 C ATOM 245 C THR A 17 4.027 5.925 -6.404 1.00 0.00 C ATOM 246 O THR A 17 4.230 6.181 -7.595 1.00 0.00 O ATOM 247 CB THR A 17 4.995 7.315 -4.498 1.00 0.00 C ATOM 248 OG1 THR A 17 5.327 8.501 -5.203 1.00 0.00 O ATOM 249 CG2 THR A 17 5.870 7.265 -3.242 1.00 0.00 C ATOM 0 H THR A 17 6.474 6.627 -6.880 1.00 0.00 H new ATOM 0 HA THR A 17 5.080 5.191 -4.707 1.00 0.00 H new ATOM 0 HB THR A 17 3.942 7.333 -4.215 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.214 9.275 -4.613 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.726 8.176 -2.662 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.590 6.402 -2.638 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.918 7.181 -3.531 1.00 0.00 H new ATOM 257 N GLN A 18 2.851 5.499 -5.949 1.00 0.00 N ATOM 258 CA GLN A 18 1.648 5.313 -6.743 1.00 0.00 C ATOM 259 C GLN A 18 0.450 5.497 -5.811 1.00 0.00 C ATOM 260 O GLN A 18 0.548 5.193 -4.621 1.00 0.00 O ATOM 261 CB GLN A 18 1.670 3.910 -7.370 1.00 0.00 C ATOM 262 CG GLN A 18 0.498 3.592 -8.312 1.00 0.00 C ATOM 263 CD GLN A 18 0.531 2.124 -8.726 1.00 0.00 C ATOM 264 OE1 GLN A 18 -0.364 1.348 -8.407 1.00 0.00 O ATOM 265 NE2 GLN A 18 1.562 1.677 -9.423 1.00 0.00 N ATOM 0 H GLN A 18 2.709 5.264 -4.967 1.00 0.00 H new ATOM 0 HA GLN A 18 1.584 6.036 -7.556 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.602 3.792 -7.924 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.680 3.172 -6.568 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.446 3.815 -7.816 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.551 4.227 -9.196 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.311 2.315 -9.693 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.609 0.694 -9.691 1.00 0.00 H new ATOM 274 N THR A 19 -0.655 6.035 -6.303 1.00 0.00 N ATOM 275 CA THR A 19 -1.882 6.233 -5.543 1.00 0.00 C ATOM 276 C THR A 19 -2.991 5.574 -6.360 1.00 0.00 C ATOM 277 O THR A 19 -2.977 5.632 -7.594 1.00 0.00 O ATOM 278 CB THR A 19 -2.164 7.715 -5.244 1.00 0.00 C ATOM 279 OG1 THR A 19 -1.011 8.337 -4.699 1.00 0.00 O ATOM 280 CG2 THR A 19 -3.297 7.859 -4.220 1.00 0.00 C ATOM 0 H THR A 19 -0.726 6.355 -7.269 1.00 0.00 H new ATOM 0 HA THR A 19 -1.805 5.779 -4.555 1.00 0.00 H new ATOM 0 HB THR A 19 -2.446 8.188 -6.184 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.204 9.280 -4.515 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.478 8.916 -4.024 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.204 7.402 -4.615 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.014 7.362 -3.292 1.00 0.00 H new ATOM 288 N ALA A 20 -3.890 4.880 -5.671 1.00 0.00 N ATOM 289 CA ALA A 20 -5.039 4.186 -6.227 1.00 0.00 C ATOM 290 C ALA A 20 -6.260 4.572 -5.392 1.00 0.00 C ATOM 291 O ALA A 20 -6.121 4.923 -4.217 1.00 0.00 O ATOM 292 CB ALA A 20 -4.788 2.676 -6.186 1.00 0.00 C ATOM 0 H ALA A 20 -3.831 4.783 -4.657 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.209 4.465 -7.267 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.649 2.153 -6.603 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.900 2.439 -6.772 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.636 2.360 -5.154 1.00 0.00 H new ATOM 298 N GLU A 21 -7.452 4.492 -5.973 1.00 0.00 N ATOM 299 CA GLU A 21 -8.716 4.823 -5.328 1.00 0.00 C ATOM 300 C GLU A 21 -9.679 3.700 -5.711 1.00 0.00 C ATOM 301 O GLU A 21 -10.049 3.574 -6.877 1.00 0.00 O ATOM 302 CB GLU A 21 -9.219 6.184 -5.837 1.00 0.00 C ATOM 303 CG GLU A 21 -8.387 7.396 -5.371 1.00 0.00 C ATOM 304 CD GLU A 21 -8.831 8.060 -4.065 1.00 0.00 C ATOM 305 OE1 GLU A 21 -9.969 7.827 -3.593 1.00 0.00 O ATOM 306 OE2 GLU A 21 -8.092 8.939 -3.571 1.00 0.00 O ATOM 0 H GLU A 21 -7.568 4.184 -6.939 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.621 4.904 -4.245 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -9.231 6.167 -6.927 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -10.249 6.321 -5.509 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.351 7.077 -5.258 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.405 8.147 -6.160 1.00 0.00 H new ATOM 313 N PHE A 22 -10.031 2.850 -4.752 1.00 0.00 N ATOM 314 CA PHE A 22 -10.940 1.725 -4.937 1.00 0.00 C ATOM 315 C PHE A 22 -12.331 2.171 -4.504 1.00 0.00 C ATOM 316 O PHE A 22 -12.454 3.058 -3.657 1.00 0.00 O ATOM 317 CB PHE A 22 -10.444 0.525 -4.120 1.00 0.00 C ATOM 318 CG PHE A 22 -9.113 0.003 -4.623 1.00 0.00 C ATOM 319 CD1 PHE A 22 -9.085 -0.928 -5.677 1.00 0.00 C ATOM 320 CD2 PHE A 22 -7.903 0.496 -4.094 1.00 0.00 C ATOM 321 CE1 PHE A 22 -7.859 -1.373 -6.196 1.00 0.00 C ATOM 322 CE2 PHE A 22 -6.675 0.061 -4.623 1.00 0.00 C ATOM 323 CZ PHE A 22 -6.656 -0.870 -5.676 1.00 0.00 C ATOM 0 H PHE A 22 -9.681 2.927 -3.797 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.977 1.413 -5.981 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.347 0.815 -3.074 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -11.185 -0.273 -4.162 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -10.011 -1.302 -6.089 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.919 1.208 -3.282 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.841 -2.101 -6.994 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.748 0.442 -4.221 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.713 -1.199 -6.086 1.00 0.00 H new ATOM 333 N GLN A 23 -13.381 1.568 -5.057 1.00 0.00 N ATOM 334 CA GLN A 23 -14.765 1.908 -4.747 1.00 0.00 C ATOM 335 C GLN A 23 -15.578 0.654 -4.444 1.00 0.00 C ATOM 336 O GLN A 23 -15.202 -0.451 -4.847 1.00 0.00 O ATOM 337 CB GLN A 23 -15.377 2.660 -5.942 1.00 0.00 C ATOM 338 CG GLN A 23 -14.739 4.032 -6.170 1.00 0.00 C ATOM 339 CD GLN A 23 -15.124 4.629 -7.515 1.00 0.00 C ATOM 340 OE1 GLN A 23 -16.294 4.775 -7.848 1.00 0.00 O ATOM 341 NE2 GLN A 23 -14.146 5.011 -8.322 1.00 0.00 N ATOM 0 H GLN A 23 -13.291 0.819 -5.743 1.00 0.00 H new ATOM 0 HA GLN A 23 -14.785 2.543 -3.861 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -15.262 2.057 -6.842 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -16.447 2.785 -5.777 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -15.045 4.710 -5.373 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -13.654 3.940 -6.112 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -13.174 4.887 -8.039 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -14.365 5.429 -9.226 1.00 0.00 H new ATOM 350 N GLY A 24 -16.725 0.847 -3.795 1.00 0.00 N ATOM 351 CA GLY A 24 -17.644 -0.220 -3.430 1.00 0.00 C ATOM 352 C GLY A 24 -18.024 -0.119 -1.965 1.00 0.00 C ATOM 353 O GLY A 24 -17.975 0.965 -1.377 1.00 0.00 O ATOM 0 H GLY A 24 -17.045 1.771 -3.504 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -18.540 -0.163 -4.048 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -17.182 -1.188 -3.626 1.00 0.00 H new ATOM 357 N THR A 25 -18.511 -1.215 -1.382 1.00 0.00 N ATOM 358 CA THR A 25 -18.861 -1.211 0.031 1.00 0.00 C ATOM 359 C THR A 25 -17.556 -1.009 0.817 1.00 0.00 C ATOM 360 O THR A 25 -16.456 -1.161 0.273 1.00 0.00 O ATOM 361 CB THR A 25 -19.604 -2.503 0.428 1.00 0.00 C ATOM 362 OG1 THR A 25 -18.822 -3.658 0.196 1.00 0.00 O ATOM 363 CG2 THR A 25 -20.923 -2.640 -0.338 1.00 0.00 C ATOM 0 H THR A 25 -18.669 -2.102 -1.861 1.00 0.00 H new ATOM 0 HA THR A 25 -19.554 -0.402 0.261 1.00 0.00 H new ATOM 0 HB THR A 25 -19.805 -2.423 1.496 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.328 -4.454 0.462 1.00 0.00 H new ATOM 0 HG21 THR A 25 -21.424 -3.560 -0.037 1.00 0.00 H new ATOM 0 HG22 THR A 25 -21.564 -1.787 -0.114 1.00 0.00 H new ATOM 0 HG23 THR A 25 -20.721 -2.670 -1.409 1.00 0.00 H new ATOM 371 N PHE A 26 -17.666 -0.667 2.103 1.00 0.00 N ATOM 372 CA PHE A 26 -16.504 -0.454 2.959 1.00 0.00 C ATOM 373 C PHE A 26 -15.610 -1.693 2.892 1.00 0.00 C ATOM 374 O PHE A 26 -14.400 -1.573 2.705 1.00 0.00 O ATOM 375 CB PHE A 26 -17.002 -0.165 4.376 1.00 0.00 C ATOM 376 CG PHE A 26 -15.978 0.289 5.395 1.00 0.00 C ATOM 377 CD1 PHE A 26 -15.595 1.640 5.439 1.00 0.00 C ATOM 378 CD2 PHE A 26 -15.508 -0.598 6.381 1.00 0.00 C ATOM 379 CE1 PHE A 26 -14.753 2.106 6.461 1.00 0.00 C ATOM 380 CE2 PHE A 26 -14.672 -0.131 7.411 1.00 0.00 C ATOM 381 CZ PHE A 26 -14.302 1.224 7.459 1.00 0.00 C ATOM 0 H PHE A 26 -18.560 -0.531 2.575 1.00 0.00 H new ATOM 0 HA PHE A 26 -15.908 0.397 2.631 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -17.776 0.600 4.312 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -17.478 -1.069 4.757 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -15.950 2.324 4.682 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -15.790 -1.640 6.347 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -14.451 3.143 6.481 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -14.314 -0.815 8.166 1.00 0.00 H new ATOM 0 HZ PHE A 26 -13.674 1.586 8.259 1.00 0.00 H new ATOM 391 N GLU A 27 -16.209 -2.882 3.000 1.00 0.00 N ATOM 392 CA GLU A 27 -15.489 -4.140 2.938 1.00 0.00 C ATOM 393 C GLU A 27 -14.857 -4.348 1.559 1.00 0.00 C ATOM 394 O GLU A 27 -13.658 -4.611 1.493 1.00 0.00 O ATOM 395 CB GLU A 27 -16.436 -5.299 3.276 1.00 0.00 C ATOM 396 CG GLU A 27 -15.687 -6.640 3.247 1.00 0.00 C ATOM 397 CD GLU A 27 -16.594 -7.810 3.601 1.00 0.00 C ATOM 398 OE1 GLU A 27 -17.581 -8.062 2.871 1.00 0.00 O ATOM 399 OE2 GLU A 27 -16.332 -8.498 4.613 1.00 0.00 O ATOM 0 H GLU A 27 -17.214 -2.991 3.134 1.00 0.00 H new ATOM 0 HA GLU A 27 -14.683 -4.112 3.671 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -16.873 -5.142 4.262 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -17.260 -5.322 2.563 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -15.264 -6.797 2.255 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -14.853 -6.604 3.947 1.00 0.00 H new ATOM 406 N GLN A 28 -15.644 -4.241 0.482 1.00 0.00 N ATOM 407 CA GLN A 28 -15.178 -4.442 -0.885 1.00 0.00 C ATOM 408 C GLN A 28 -13.956 -3.585 -1.199 1.00 0.00 C ATOM 409 O GLN A 28 -12.902 -4.120 -1.540 1.00 0.00 O ATOM 410 CB GLN A 28 -16.325 -4.171 -1.876 1.00 0.00 C ATOM 411 CG GLN A 28 -15.974 -4.564 -3.318 1.00 0.00 C ATOM 412 CD GLN A 28 -15.804 -6.071 -3.452 1.00 0.00 C ATOM 413 OE1 GLN A 28 -14.689 -6.575 -3.512 1.00 0.00 O ATOM 414 NE2 GLN A 28 -16.891 -6.828 -3.454 1.00 0.00 N ATOM 0 H GLN A 28 -16.635 -4.009 0.542 1.00 0.00 H new ATOM 0 HA GLN A 28 -14.866 -5.481 -0.989 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -17.210 -4.723 -1.559 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -16.582 -3.112 -1.846 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -16.759 -4.223 -3.992 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -15.054 -4.063 -3.621 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -17.814 -6.396 -3.404 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -16.805 -7.843 -3.506 1.00 0.00 H new ATOM 423 N ALA A 29 -14.085 -2.263 -1.068 1.00 0.00 N ATOM 424 CA ALA A 29 -13.003 -1.337 -1.355 1.00 0.00 C ATOM 425 C ALA A 29 -11.761 -1.636 -0.500 1.00 0.00 C ATOM 426 O ALA A 29 -10.638 -1.447 -0.970 1.00 0.00 O ATOM 427 CB ALA A 29 -13.527 0.092 -1.200 1.00 0.00 C ATOM 0 H ALA A 29 -14.945 -1.811 -0.759 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.667 -1.460 -2.385 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.725 0.799 -1.413 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.349 0.256 -1.897 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.881 0.241 -0.180 1.00 0.00 H new ATOM 433 N THR A 30 -11.935 -2.083 0.751 1.00 0.00 N ATOM 434 CA THR A 30 -10.805 -2.416 1.615 1.00 0.00 C ATOM 435 C THR A 30 -10.113 -3.669 1.068 1.00 0.00 C ATOM 436 O THR A 30 -8.892 -3.691 0.902 1.00 0.00 O ATOM 437 CB THR A 30 -11.264 -2.661 3.065 1.00 0.00 C ATOM 438 OG1 THR A 30 -11.988 -1.563 3.586 1.00 0.00 O ATOM 439 CG2 THR A 30 -10.081 -2.892 4.007 1.00 0.00 C ATOM 0 H THR A 30 -12.849 -2.221 1.183 1.00 0.00 H new ATOM 0 HA THR A 30 -10.110 -1.576 1.623 1.00 0.00 H new ATOM 0 HB THR A 30 -11.896 -3.547 3.017 1.00 0.00 H new ATOM 0 HG1 THR A 30 -12.909 -1.590 3.252 1.00 0.00 H new ATOM 0 HG21 THR A 30 -10.449 -3.061 5.019 1.00 0.00 H new ATOM 0 HG22 THR A 30 -9.517 -3.764 3.676 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.432 -2.016 3.998 1.00 0.00 H new ATOM 447 N SER A 31 -10.899 -4.715 0.795 1.00 0.00 N ATOM 448 CA SER A 31 -10.397 -5.977 0.301 1.00 0.00 C ATOM 449 C SER A 31 -9.693 -5.813 -1.047 1.00 0.00 C ATOM 450 O SER A 31 -8.686 -6.480 -1.272 1.00 0.00 O ATOM 451 CB SER A 31 -11.545 -6.996 0.254 1.00 0.00 C ATOM 452 OG SER A 31 -11.018 -8.309 0.183 1.00 0.00 O ATOM 0 H SER A 31 -11.912 -4.697 0.916 1.00 0.00 H new ATOM 0 HA SER A 31 -9.637 -6.357 0.984 1.00 0.00 H new ATOM 0 HB2 SER A 31 -12.171 -6.893 1.140 1.00 0.00 H new ATOM 0 HB3 SER A 31 -12.181 -6.802 -0.610 1.00 0.00 H new ATOM 0 HG SER A 31 -11.754 -8.956 0.155 1.00 0.00 H new ATOM 458 N GLU A 32 -10.166 -4.922 -1.919 1.00 0.00 N ATOM 459 CA GLU A 32 -9.571 -4.668 -3.226 1.00 0.00 C ATOM 460 C GLU A 32 -8.203 -4.008 -3.051 1.00 0.00 C ATOM 461 O GLU A 32 -7.239 -4.407 -3.704 1.00 0.00 O ATOM 462 CB GLU A 32 -10.503 -3.778 -4.051 1.00 0.00 C ATOM 463 CG GLU A 32 -11.656 -4.587 -4.656 1.00 0.00 C ATOM 464 CD GLU A 32 -11.316 -5.155 -6.035 1.00 0.00 C ATOM 465 OE1 GLU A 32 -11.183 -4.360 -6.994 1.00 0.00 O ATOM 466 OE2 GLU A 32 -11.209 -6.400 -6.155 1.00 0.00 O ATOM 0 H GLU A 32 -10.988 -4.348 -1.731 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.434 -5.611 -3.756 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -10.904 -2.985 -3.420 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -9.937 -3.296 -4.848 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -11.913 -5.405 -3.983 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -12.538 -3.952 -4.736 1.00 0.00 H new ATOM 473 N ALA A 33 -8.091 -3.035 -2.140 1.00 0.00 N ATOM 474 CA ALA A 33 -6.832 -2.350 -1.890 1.00 0.00 C ATOM 475 C ALA A 33 -5.763 -3.339 -1.416 1.00 0.00 C ATOM 476 O ALA A 33 -4.626 -3.296 -1.895 1.00 0.00 O ATOM 477 CB ALA A 33 -7.043 -1.227 -0.872 1.00 0.00 C ATOM 0 H ALA A 33 -8.866 -2.707 -1.564 1.00 0.00 H new ATOM 0 HA ALA A 33 -6.478 -1.906 -2.821 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -6.096 -0.719 -0.690 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.769 -0.514 -1.262 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -7.415 -1.648 0.062 1.00 0.00 H new ATOM 483 N TYR A 34 -6.113 -4.240 -0.489 1.00 0.00 N ATOM 484 CA TYR A 34 -5.150 -5.221 0.006 1.00 0.00 C ATOM 485 C TYR A 34 -4.896 -6.302 -1.055 1.00 0.00 C ATOM 486 O TYR A 34 -3.764 -6.775 -1.163 1.00 0.00 O ATOM 487 CB TYR A 34 -5.667 -5.862 1.307 1.00 0.00 C ATOM 488 CG TYR A 34 -5.955 -4.945 2.495 1.00 0.00 C ATOM 489 CD1 TYR A 34 -5.373 -3.664 2.613 1.00 0.00 C ATOM 490 CD2 TYR A 34 -6.819 -5.401 3.513 1.00 0.00 C ATOM 491 CE1 TYR A 34 -5.689 -2.840 3.707 1.00 0.00 C ATOM 492 CE2 TYR A 34 -7.105 -4.597 4.633 1.00 0.00 C ATOM 493 CZ TYR A 34 -6.547 -3.302 4.728 1.00 0.00 C ATOM 494 OH TYR A 34 -6.797 -2.501 5.800 1.00 0.00 O ATOM 0 H TYR A 34 -7.042 -4.307 -0.074 1.00 0.00 H new ATOM 0 HA TYR A 34 -4.209 -4.712 0.215 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -6.585 -6.401 1.072 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -4.935 -6.603 1.628 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -4.682 -3.316 1.859 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -7.267 -6.380 3.432 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -5.272 -1.846 3.767 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -7.749 -4.969 5.417 1.00 0.00 H new ATOM 0 HH TYR A 34 -7.407 -2.959 6.416 1.00 0.00 H new ATOM 504 N ALA A 35 -5.894 -6.632 -1.885 1.00 0.00 N ATOM 505 CA ALA A 35 -5.787 -7.630 -2.946 1.00 0.00 C ATOM 506 C ALA A 35 -4.765 -7.158 -3.978 1.00 0.00 C ATOM 507 O ALA A 35 -3.907 -7.926 -4.416 1.00 0.00 O ATOM 508 CB ALA A 35 -7.160 -7.862 -3.603 1.00 0.00 C ATOM 0 H ALA A 35 -6.817 -6.200 -1.833 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.454 -8.578 -2.523 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.064 -8.608 -4.392 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.867 -8.216 -2.853 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.522 -6.927 -4.030 1.00 0.00 H new ATOM 514 N TYR A 36 -4.839 -5.887 -4.370 1.00 0.00 N ATOM 515 CA TYR A 36 -3.924 -5.309 -5.336 1.00 0.00 C ATOM 516 C TYR A 36 -2.504 -5.286 -4.766 1.00 0.00 C ATOM 517 O TYR A 36 -1.560 -5.675 -5.451 1.00 0.00 O ATOM 518 CB TYR A 36 -4.414 -3.907 -5.714 1.00 0.00 C ATOM 519 CG TYR A 36 -3.493 -3.156 -6.654 1.00 0.00 C ATOM 520 CD1 TYR A 36 -3.011 -3.781 -7.820 1.00 0.00 C ATOM 521 CD2 TYR A 36 -3.113 -1.831 -6.365 1.00 0.00 C ATOM 522 CE1 TYR A 36 -2.136 -3.101 -8.678 1.00 0.00 C ATOM 523 CE2 TYR A 36 -2.280 -1.127 -7.248 1.00 0.00 C ATOM 524 CZ TYR A 36 -1.782 -1.764 -8.404 1.00 0.00 C ATOM 525 OH TYR A 36 -0.946 -1.102 -9.243 1.00 0.00 O ATOM 0 H TYR A 36 -5.539 -5.232 -4.022 1.00 0.00 H new ATOM 0 HA TYR A 36 -3.898 -5.916 -6.241 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.397 -3.991 -6.178 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -4.540 -3.321 -4.803 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.317 -4.790 -8.054 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.464 -1.355 -5.461 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.734 -3.600 -9.547 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -2.021 -0.099 -7.043 1.00 0.00 H new ATOM 0 HH TYR A 36 -0.905 -0.157 -8.986 1.00 0.00 H new ATOM 535 N ALA A 37 -2.320 -4.866 -3.511 1.00 0.00 N ATOM 536 CA ALA A 37 -0.986 -4.835 -2.920 1.00 0.00 C ATOM 537 C ALA A 37 -0.359 -6.238 -2.846 1.00 0.00 C ATOM 538 O ALA A 37 0.864 -6.375 -2.929 1.00 0.00 O ATOM 539 CB ALA A 37 -1.056 -4.167 -1.547 1.00 0.00 C ATOM 0 H ALA A 37 -3.068 -4.548 -2.895 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.331 -4.246 -3.562 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -0.061 -4.142 -1.103 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.430 -3.149 -1.656 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.728 -4.733 -0.901 1.00 0.00 H new ATOM 545 N ASP A 38 -1.173 -7.292 -2.742 1.00 0.00 N ATOM 546 CA ASP A 38 -0.701 -8.673 -2.657 1.00 0.00 C ATOM 547 C ASP A 38 0.017 -9.125 -3.932 1.00 0.00 C ATOM 548 O ASP A 38 1.029 -9.821 -3.836 1.00 0.00 O ATOM 549 CB ASP A 38 -1.881 -9.595 -2.313 1.00 0.00 C ATOM 550 CG ASP A 38 -1.478 -10.937 -1.698 1.00 0.00 C ATOM 551 OD1 ASP A 38 -0.428 -11.017 -1.020 1.00 0.00 O ATOM 552 OD2 ASP A 38 -2.311 -11.875 -1.760 1.00 0.00 O ATOM 0 H ASP A 38 -2.189 -7.207 -2.714 1.00 0.00 H new ATOM 0 HA ASP A 38 0.041 -8.732 -1.861 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.542 -9.075 -1.619 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -2.456 -9.783 -3.220 1.00 0.00 H new ATOM 557 N THR A 39 -0.419 -8.696 -5.128 1.00 0.00 N ATOM 558 CA THR A 39 0.261 -9.102 -6.364 1.00 0.00 C ATOM 559 C THR A 39 1.625 -8.404 -6.441 1.00 0.00 C ATOM 560 O THR A 39 2.624 -8.980 -6.878 1.00 0.00 O ATOM 561 CB THR A 39 -0.614 -8.850 -7.623 1.00 0.00 C ATOM 562 OG1 THR A 39 -0.155 -9.641 -8.702 1.00 0.00 O ATOM 563 CG2 THR A 39 -0.633 -7.428 -8.196 1.00 0.00 C ATOM 0 H THR A 39 -1.222 -8.081 -5.263 1.00 0.00 H new ATOM 0 HA THR A 39 0.426 -10.179 -6.342 1.00 0.00 H new ATOM 0 HB THR A 39 -1.611 -9.085 -7.251 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.714 -9.476 -9.490 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.283 -7.397 -9.071 1.00 0.00 H new ATOM 0 HG22 THR A 39 -1.007 -6.737 -7.441 1.00 0.00 H new ATOM 0 HG23 THR A 39 0.378 -7.138 -8.484 1.00 0.00 H new ATOM 571 N LEU A 40 1.686 -7.150 -5.987 1.00 0.00 N ATOM 572 CA LEU A 40 2.896 -6.336 -6.018 1.00 0.00 C ATOM 573 C LEU A 40 3.982 -6.861 -5.081 1.00 0.00 C ATOM 574 O LEU A 40 5.168 -6.666 -5.347 1.00 0.00 O ATOM 575 CB LEU A 40 2.541 -4.876 -5.693 1.00 0.00 C ATOM 576 CG LEU A 40 1.531 -4.249 -6.676 1.00 0.00 C ATOM 577 CD1 LEU A 40 1.117 -2.863 -6.176 1.00 0.00 C ATOM 578 CD2 LEU A 40 2.083 -4.149 -8.104 1.00 0.00 C ATOM 0 H LEU A 40 0.883 -6.668 -5.583 1.00 0.00 H new ATOM 0 HA LEU A 40 3.312 -6.393 -7.024 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.131 -4.827 -4.684 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.454 -4.280 -5.695 1.00 0.00 H new ATOM 0 HG LEU A 40 0.663 -4.907 -6.715 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.404 -2.423 -6.873 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.655 -2.954 -5.193 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.997 -2.224 -6.106 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.332 -3.701 -8.754 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.980 -3.529 -8.105 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.331 -5.146 -8.469 1.00 0.00 H new ATOM 590 N LYS A 41 3.600 -7.569 -4.021 1.00 0.00 N ATOM 591 CA LYS A 41 4.499 -8.128 -3.022 1.00 0.00 C ATOM 592 C LYS A 41 5.609 -9.007 -3.610 1.00 0.00 C ATOM 593 O LYS A 41 6.679 -9.100 -3.012 1.00 0.00 O ATOM 594 CB LYS A 41 3.632 -8.905 -2.021 1.00 0.00 C ATOM 595 CG LYS A 41 4.312 -9.110 -0.661 1.00 0.00 C ATOM 596 CD LYS A 41 3.449 -9.930 0.302 1.00 0.00 C ATOM 597 CE LYS A 41 3.272 -11.343 -0.255 1.00 0.00 C ATOM 598 NZ LYS A 41 2.564 -12.233 0.679 1.00 0.00 N ATOM 0 H LYS A 41 2.620 -7.775 -3.830 1.00 0.00 H new ATOM 0 HA LYS A 41 5.035 -7.315 -2.533 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.693 -8.371 -1.873 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.383 -9.878 -2.445 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.268 -9.613 -0.807 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.528 -8.139 -0.215 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.919 -9.970 1.285 1.00 0.00 H new ATOM 0 HD3 LYS A 41 2.477 -9.454 0.433 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.720 -11.293 -1.194 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.251 -11.765 -0.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 2.470 -13.178 0.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 3.102 -12.304 1.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 1.619 -11.847 0.877 1.00 0.00 H new ATOM 612 N GLN A 42 5.396 -9.633 -4.772 1.00 0.00 N ATOM 613 CA GLN A 42 6.405 -10.494 -5.369 1.00 0.00 C ATOM 614 C GLN A 42 7.680 -9.741 -5.769 1.00 0.00 C ATOM 615 O GLN A 42 8.742 -10.048 -5.236 1.00 0.00 O ATOM 616 CB GLN A 42 5.804 -11.315 -6.524 1.00 0.00 C ATOM 617 CG GLN A 42 6.783 -12.262 -7.246 1.00 0.00 C ATOM 618 CD GLN A 42 7.565 -13.273 -6.390 1.00 0.00 C ATOM 619 OE1 GLN A 42 7.182 -13.574 -5.163 1.00 0.00 O flip ATOM 620 NE2 GLN A 42 8.561 -13.827 -6.847 1.00 0.00 N flip ATOM 0 H GLN A 42 4.534 -9.556 -5.312 1.00 0.00 H new ATOM 0 HA GLN A 42 6.728 -11.197 -4.601 1.00 0.00 H new ATOM 0 HB2 GLN A 42 4.976 -11.906 -6.134 1.00 0.00 H new ATOM 0 HB3 GLN A 42 5.386 -10.625 -7.257 1.00 0.00 H new ATOM 0 HG2 GLN A 42 6.219 -12.821 -7.993 1.00 0.00 H new ATOM 0 HG3 GLN A 42 7.506 -11.649 -7.785 1.00 0.00 H new ATOM 0 HE21 GLN A 42 8.876 -13.611 -7.793 1.00 0.00 H new ATOM 0 HE22 GLN A 42 9.073 -14.504 -6.281 1.00 0.00 H new ATOM 629 N ASP A 43 7.603 -8.781 -6.693 1.00 0.00 N ATOM 630 CA ASP A 43 8.794 -8.047 -7.141 1.00 0.00 C ATOM 631 C ASP A 43 9.202 -6.916 -6.203 1.00 0.00 C ATOM 632 O ASP A 43 10.367 -6.518 -6.196 1.00 0.00 O ATOM 633 CB ASP A 43 8.507 -7.442 -8.526 1.00 0.00 C ATOM 634 CG ASP A 43 9.654 -6.577 -9.058 1.00 0.00 C ATOM 635 OD1 ASP A 43 9.668 -5.347 -8.807 1.00 0.00 O ATOM 636 OD2 ASP A 43 10.531 -7.119 -9.777 1.00 0.00 O ATOM 0 H ASP A 43 6.735 -8.493 -7.145 1.00 0.00 H new ATOM 0 HA ASP A 43 9.616 -8.763 -7.163 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.310 -8.248 -9.233 1.00 0.00 H new ATOM 0 HB3 ASP A 43 7.601 -6.838 -8.471 1.00 0.00 H new ATOM 641 N ASN A 44 8.266 -6.390 -5.408 1.00 0.00 N ATOM 642 CA ASN A 44 8.541 -5.270 -4.520 1.00 0.00 C ATOM 643 C ASN A 44 8.968 -5.666 -3.117 1.00 0.00 C ATOM 644 O ASN A 44 9.661 -4.858 -2.502 1.00 0.00 O ATOM 645 CB ASN A 44 7.307 -4.359 -4.423 1.00 0.00 C ATOM 646 CG ASN A 44 6.950 -3.706 -5.750 1.00 0.00 C ATOM 647 OD1 ASN A 44 7.441 -2.635 -6.091 1.00 0.00 O ATOM 648 ND2 ASN A 44 6.089 -4.320 -6.540 1.00 0.00 N ATOM 0 H ASN A 44 7.305 -6.729 -5.366 1.00 0.00 H new ATOM 0 HA ASN A 44 9.387 -4.749 -4.968 1.00 0.00 H new ATOM 0 HB2 ASN A 44 6.457 -4.943 -4.070 1.00 0.00 H new ATOM 0 HB3 ASN A 44 7.491 -3.583 -3.680 1.00 0.00 H new ATOM 0 HD21 ASN A 44 5.831 -3.904 -7.435 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.681 -5.211 -6.256 1.00 0.00 H new ATOM 655 N GLY A 45 8.591 -6.845 -2.612 1.00 0.00 N ATOM 656 CA GLY A 45 8.902 -7.346 -1.272 1.00 0.00 C ATOM 657 C GLY A 45 7.701 -7.209 -0.327 1.00 0.00 C ATOM 658 O GLY A 45 6.609 -6.837 -0.770 1.00 0.00 O ATOM 0 H GLY A 45 8.034 -7.506 -3.153 1.00 0.00 H new ATOM 0 HA2 GLY A 45 9.200 -8.393 -1.334 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.751 -6.797 -0.865 1.00 0.00 H new ATOM 662 N GLU A 46 7.870 -7.572 0.953 1.00 0.00 N ATOM 663 CA GLU A 46 6.800 -7.491 1.948 1.00 0.00 C ATOM 664 C GLU A 46 6.357 -6.042 2.162 1.00 0.00 C ATOM 665 O GLU A 46 7.096 -5.087 1.920 1.00 0.00 O ATOM 666 CB GLU A 46 7.180 -8.128 3.306 1.00 0.00 C ATOM 667 CG GLU A 46 8.151 -7.317 4.193 1.00 0.00 C ATOM 668 CD GLU A 46 8.260 -7.872 5.620 1.00 0.00 C ATOM 669 OE1 GLU A 46 8.969 -8.880 5.840 1.00 0.00 O ATOM 670 OE2 GLU A 46 7.680 -7.269 6.560 1.00 0.00 O ATOM 0 H GLU A 46 8.751 -7.929 1.323 1.00 0.00 H new ATOM 0 HA GLU A 46 5.971 -8.070 1.541 1.00 0.00 H new ATOM 0 HB2 GLU A 46 6.264 -8.302 3.871 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.626 -9.104 3.114 1.00 0.00 H new ATOM 0 HG2 GLU A 46 9.139 -7.314 3.733 1.00 0.00 H new ATOM 0 HG3 GLU A 46 7.816 -6.281 4.236 1.00 0.00 H new ATOM 677 N TRP A 47 5.144 -5.876 2.676 1.00 0.00 N ATOM 678 CA TRP A 47 4.590 -4.565 2.956 1.00 0.00 C ATOM 679 C TRP A 47 3.996 -4.530 4.355 1.00 0.00 C ATOM 680 O TRP A 47 3.998 -5.519 5.092 1.00 0.00 O ATOM 681 CB TRP A 47 3.644 -4.108 1.832 1.00 0.00 C ATOM 682 CG TRP A 47 2.626 -5.072 1.299 1.00 0.00 C ATOM 683 CD1 TRP A 47 2.803 -5.832 0.197 1.00 0.00 C ATOM 684 CD2 TRP A 47 1.249 -5.308 1.728 1.00 0.00 C ATOM 685 NE1 TRP A 47 1.626 -6.477 -0.117 1.00 0.00 N ATOM 686 CE2 TRP A 47 0.629 -6.185 0.787 1.00 0.00 C ATOM 687 CE3 TRP A 47 0.444 -4.851 2.792 1.00 0.00 C ATOM 688 CZ2 TRP A 47 -0.724 -6.556 0.879 1.00 0.00 C ATOM 689 CZ3 TRP A 47 -0.904 -5.239 2.912 1.00 0.00 C ATOM 690 CH2 TRP A 47 -1.494 -6.080 1.953 1.00 0.00 C ATOM 0 H TRP A 47 4.520 -6.649 2.909 1.00 0.00 H new ATOM 0 HA TRP A 47 5.386 -3.820 2.960 1.00 0.00 H new ATOM 0 HB2 TRP A 47 3.108 -3.229 2.190 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.261 -3.785 0.994 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.727 -5.921 -0.355 1.00 0.00 H new ATOM 0 HE1 TRP A 47 1.508 -7.095 -0.920 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.871 -4.189 3.531 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.166 -7.199 0.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.490 -4.887 3.748 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -2.534 -6.359 2.041 1.00 0.00 H new ATOM 701 N THR A 48 3.561 -3.339 4.732 1.00 0.00 N ATOM 702 CA THR A 48 2.944 -2.967 5.987 1.00 0.00 C ATOM 703 C THR A 48 1.782 -2.045 5.620 1.00 0.00 C ATOM 704 O THR A 48 1.748 -1.519 4.498 1.00 0.00 O ATOM 705 CB THR A 48 3.992 -2.295 6.889 1.00 0.00 C ATOM 706 OG1 THR A 48 4.752 -1.324 6.193 1.00 0.00 O ATOM 707 CG2 THR A 48 4.962 -3.333 7.464 1.00 0.00 C ATOM 0 H THR A 48 3.640 -2.537 4.107 1.00 0.00 H new ATOM 0 HA THR A 48 2.566 -3.818 6.553 1.00 0.00 H new ATOM 0 HB THR A 48 3.436 -1.807 7.690 1.00 0.00 H new ATOM 0 HG1 THR A 48 5.405 -0.921 6.803 1.00 0.00 H new ATOM 0 HG21 THR A 48 5.694 -2.834 8.099 1.00 0.00 H new ATOM 0 HG22 THR A 48 4.407 -4.062 8.054 1.00 0.00 H new ATOM 0 HG23 THR A 48 5.476 -3.842 6.648 1.00 0.00 H new ATOM 715 N VAL A 49 0.825 -1.843 6.526 1.00 0.00 N ATOM 716 CA VAL A 49 -0.315 -0.987 6.242 1.00 0.00 C ATOM 717 C VAL A 49 -0.774 -0.223 7.485 1.00 0.00 C ATOM 718 O VAL A 49 -0.508 -0.627 8.619 1.00 0.00 O ATOM 719 CB VAL A 49 -1.424 -1.828 5.555 1.00 0.00 C ATOM 720 CG1 VAL A 49 -1.942 -2.985 6.425 1.00 0.00 C ATOM 721 CG2 VAL A 49 -2.623 -0.999 5.076 1.00 0.00 C ATOM 0 H VAL A 49 0.821 -2.260 7.457 1.00 0.00 H new ATOM 0 HA VAL A 49 -0.029 -0.204 5.540 1.00 0.00 H new ATOM 0 HB VAL A 49 -0.918 -2.241 4.682 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.715 -3.530 5.883 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.119 -3.660 6.660 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -2.360 -2.586 7.349 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.355 -1.656 4.607 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -3.080 -0.495 5.927 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -2.286 -0.256 4.353 1.00 0.00 H new ATOM 731 N ASP A 50 -1.425 0.918 7.269 1.00 0.00 N ATOM 732 CA ASP A 50 -2.006 1.814 8.264 1.00 0.00 C ATOM 733 C ASP A 50 -3.313 2.324 7.669 1.00 0.00 C ATOM 734 O ASP A 50 -3.392 2.524 6.453 1.00 0.00 O ATOM 735 CB ASP A 50 -1.125 3.005 8.666 1.00 0.00 C ATOM 736 CG ASP A 50 -1.612 3.560 10.009 1.00 0.00 C ATOM 737 OD1 ASP A 50 -1.606 2.805 11.005 1.00 0.00 O ATOM 738 OD2 ASP A 50 -2.057 4.731 10.058 1.00 0.00 O ATOM 0 H ASP A 50 -1.571 1.266 6.321 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.136 1.248 9.187 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -0.084 2.693 8.744 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -1.169 3.780 7.901 1.00 0.00 H new ATOM 743 N VAL A 51 -4.342 2.482 8.494 1.00 0.00 N ATOM 744 CA VAL A 51 -5.657 2.955 8.104 1.00 0.00 C ATOM 745 C VAL A 51 -5.998 4.223 8.893 1.00 0.00 C ATOM 746 O VAL A 51 -5.720 4.312 10.092 1.00 0.00 O ATOM 747 CB VAL A 51 -6.660 1.800 8.258 1.00 0.00 C ATOM 748 CG1 VAL A 51 -6.731 1.217 9.674 1.00 0.00 C ATOM 749 CG2 VAL A 51 -8.056 2.233 7.804 1.00 0.00 C ATOM 0 H VAL A 51 -4.276 2.275 9.491 1.00 0.00 H new ATOM 0 HA VAL A 51 -5.694 3.251 7.056 1.00 0.00 H new ATOM 0 HB VAL A 51 -6.287 1.003 7.615 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -7.461 0.408 9.698 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -5.752 0.831 9.958 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -7.031 1.997 10.374 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -8.751 1.401 7.921 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -8.391 3.074 8.411 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -8.021 2.532 6.756 1.00 0.00 H new ATOM 759 N ALA A 52 -6.517 5.237 8.199 1.00 0.00 N ATOM 760 CA ALA A 52 -6.930 6.530 8.725 1.00 0.00 C ATOM 761 C ALA A 52 -8.224 6.975 8.024 1.00 0.00 C ATOM 762 O ALA A 52 -8.789 6.260 7.185 1.00 0.00 O ATOM 763 CB ALA A 52 -5.791 7.547 8.539 1.00 0.00 C ATOM 0 H ALA A 52 -6.668 5.168 7.193 1.00 0.00 H new ATOM 0 HA ALA A 52 -7.138 6.459 9.793 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -6.100 8.515 8.933 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -4.906 7.204 9.074 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -5.559 7.644 7.478 1.00 0.00 H new ATOM 769 N ASP A 53 -8.683 8.182 8.358 1.00 0.00 N ATOM 770 CA ASP A 53 -9.887 8.835 7.844 1.00 0.00 C ATOM 771 C ASP A 53 -11.118 7.943 7.968 1.00 0.00 C ATOM 772 O ASP A 53 -11.940 7.893 7.065 1.00 0.00 O ATOM 773 CB ASP A 53 -9.661 9.382 6.421 1.00 0.00 C ATOM 774 CG ASP A 53 -8.712 10.568 6.435 1.00 0.00 C ATOM 775 OD1 ASP A 53 -8.946 11.497 7.240 1.00 0.00 O ATOM 776 OD2 ASP A 53 -7.734 10.585 5.657 1.00 0.00 O ATOM 0 H ASP A 53 -8.193 8.765 9.037 1.00 0.00 H new ATOM 0 HA ASP A 53 -10.095 9.701 8.472 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -9.255 8.595 5.786 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -10.615 9.681 5.987 1.00 0.00 H new ATOM 781 N GLN A 54 -11.260 7.246 9.098 1.00 0.00 N ATOM 782 CA GLN A 54 -12.362 6.330 9.415 1.00 0.00 C ATOM 783 C GLN A 54 -12.411 5.116 8.474 1.00 0.00 C ATOM 784 O GLN A 54 -13.437 4.437 8.406 1.00 0.00 O ATOM 785 CB GLN A 54 -13.728 7.050 9.477 1.00 0.00 C ATOM 786 CG GLN A 54 -13.745 8.345 10.300 1.00 0.00 C ATOM 787 CD GLN A 54 -15.174 8.715 10.689 1.00 0.00 C ATOM 788 OE1 GLN A 54 -15.600 8.452 11.807 1.00 0.00 O ATOM 789 NE2 GLN A 54 -15.964 9.292 9.794 1.00 0.00 N ATOM 0 H GLN A 54 -10.578 7.307 9.854 1.00 0.00 H new ATOM 0 HA GLN A 54 -12.153 5.949 10.415 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -14.046 7.280 8.460 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -14.465 6.363 9.894 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -13.139 8.220 11.197 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -13.298 9.155 9.723 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -15.607 9.510 8.864 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -16.929 9.518 10.036 1.00 0.00 H new ATOM 798 N GLY A 55 -11.324 4.820 7.758 1.00 0.00 N ATOM 799 CA GLY A 55 -11.252 3.705 6.822 1.00 0.00 C ATOM 800 C GLY A 55 -11.376 4.181 5.379 1.00 0.00 C ATOM 801 O GLY A 55 -11.883 3.443 4.535 1.00 0.00 O ATOM 0 H GLY A 55 -10.459 5.358 7.816 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -10.307 3.178 6.953 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -12.047 2.992 7.041 1.00 0.00 H new ATOM 805 N TYR A 56 -10.945 5.410 5.079 1.00 0.00 N ATOM 806 CA TYR A 56 -11.009 5.986 3.739 1.00 0.00 C ATOM 807 C TYR A 56 -9.609 6.360 3.232 1.00 0.00 C ATOM 808 O TYR A 56 -9.445 6.626 2.036 1.00 0.00 O ATOM 809 CB TYR A 56 -11.997 7.153 3.695 1.00 0.00 C ATOM 810 CG TYR A 56 -13.469 6.836 3.979 1.00 0.00 C ATOM 811 CD1 TYR A 56 -13.888 6.382 5.246 1.00 0.00 C ATOM 812 CD2 TYR A 56 -14.447 7.021 2.980 1.00 0.00 C ATOM 813 CE1 TYR A 56 -15.232 6.099 5.523 1.00 0.00 C ATOM 814 CE2 TYR A 56 -15.804 6.745 3.247 1.00 0.00 C ATOM 815 CZ TYR A 56 -16.201 6.269 4.518 1.00 0.00 C ATOM 816 OH TYR A 56 -17.505 5.986 4.781 1.00 0.00 O ATOM 0 H TYR A 56 -10.537 6.038 5.771 1.00 0.00 H new ATOM 0 HA TYR A 56 -11.391 5.232 3.051 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -11.668 7.902 4.416 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -11.935 7.611 2.708 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -13.152 6.249 6.025 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -14.155 7.377 2.003 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -15.522 5.752 6.504 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -16.545 6.898 2.476 1.00 0.00 H new ATOM 0 HH TYR A 56 -18.072 6.375 4.082 1.00 0.00 H new ATOM 826 N THR A 57 -8.567 6.303 4.073 1.00 0.00 N ATOM 827 CA THR A 57 -7.183 6.574 3.693 1.00 0.00 C ATOM 828 C THR A 57 -6.366 5.372 4.181 1.00 0.00 C ATOM 829 O THR A 57 -6.372 5.060 5.371 1.00 0.00 O ATOM 830 CB THR A 57 -6.681 7.924 4.214 1.00 0.00 C ATOM 831 OG1 THR A 57 -7.499 8.954 3.691 1.00 0.00 O ATOM 832 CG2 THR A 57 -5.243 8.177 3.742 1.00 0.00 C ATOM 0 H THR A 57 -8.671 6.061 5.058 1.00 0.00 H new ATOM 0 HA THR A 57 -7.081 6.678 2.613 1.00 0.00 H new ATOM 0 HB THR A 57 -6.715 7.912 5.303 1.00 0.00 H new ATOM 0 HG1 THR A 57 -7.394 9.763 4.234 1.00 0.00 H new ATOM 0 HG21 THR A 57 -4.900 9.140 4.120 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.592 7.387 4.118 1.00 0.00 H new ATOM 0 HG23 THR A 57 -5.214 8.184 2.652 1.00 0.00 H new ATOM 840 N LEU A 58 -5.695 4.687 3.253 1.00 0.00 N ATOM 841 CA LEU A 58 -4.866 3.513 3.475 1.00 0.00 C ATOM 842 C LEU A 58 -3.447 3.861 3.065 1.00 0.00 C ATOM 843 O LEU A 58 -3.226 4.452 2.007 1.00 0.00 O ATOM 844 CB LEU A 58 -5.330 2.305 2.635 1.00 0.00 C ATOM 845 CG LEU A 58 -6.607 1.588 3.099 1.00 0.00 C ATOM 846 CD1 LEU A 58 -6.931 0.454 2.122 1.00 0.00 C ATOM 847 CD2 LEU A 58 -6.478 1.016 4.503 1.00 0.00 C ATOM 0 H LEU A 58 -5.721 4.958 2.270 1.00 0.00 H new ATOM 0 HA LEU A 58 -4.936 3.237 4.527 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -5.483 2.643 1.610 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.520 1.576 2.612 1.00 0.00 H new ATOM 0 HG LEU A 58 -7.408 2.327 3.119 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -7.837 -0.058 2.447 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.085 0.866 1.125 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -6.102 -0.254 2.098 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -7.408 0.520 4.781 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -5.661 0.295 4.528 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -6.272 1.822 5.207 1.00 0.00 H new ATOM 859 N ASN A 59 -2.486 3.539 3.915 1.00 0.00 N ATOM 860 CA ASN A 59 -1.072 3.769 3.677 1.00 0.00 C ATOM 861 C ASN A 59 -0.462 2.392 3.565 1.00 0.00 C ATOM 862 O ASN A 59 -0.568 1.644 4.528 1.00 0.00 O ATOM 863 CB ASN A 59 -0.453 4.535 4.846 1.00 0.00 C ATOM 864 CG ASN A 59 -0.958 5.960 4.902 1.00 0.00 C ATOM 865 OD1 ASN A 59 -0.860 6.696 3.925 1.00 0.00 O ATOM 866 ND2 ASN A 59 -1.482 6.383 6.034 1.00 0.00 N ATOM 0 H ASN A 59 -2.674 3.098 4.815 1.00 0.00 H new ATOM 0 HA ASN A 59 -0.899 4.366 2.781 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -0.689 4.027 5.781 1.00 0.00 H new ATOM 0 HB3 ASN A 59 0.633 4.536 4.748 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -1.818 7.343 6.113 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -1.552 5.751 6.831 1.00 0.00 H new ATOM 873 N ILE A 60 0.113 2.029 2.422 1.00 0.00 N ATOM 874 CA ILE A 60 0.729 0.729 2.182 1.00 0.00 C ATOM 875 C ILE A 60 2.190 1.013 1.842 1.00 0.00 C ATOM 876 O ILE A 60 2.483 1.557 0.772 1.00 0.00 O ATOM 877 CB ILE A 60 -0.032 -0.054 1.083 1.00 0.00 C ATOM 878 CG1 ILE A 60 -1.516 -0.261 1.477 1.00 0.00 C ATOM 879 CG2 ILE A 60 0.652 -1.413 0.832 1.00 0.00 C ATOM 880 CD1 ILE A 60 -2.377 -0.942 0.406 1.00 0.00 C ATOM 0 H ILE A 60 0.164 2.650 1.614 1.00 0.00 H new ATOM 0 HA ILE A 60 0.680 0.078 3.055 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.006 0.531 0.164 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -1.555 -0.858 2.388 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.954 0.709 1.712 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.110 -1.956 0.058 1.00 0.00 H new ATOM 0 HG22 ILE A 60 1.680 -1.249 0.508 1.00 0.00 H new ATOM 0 HG23 ILE A 60 0.651 -1.996 1.753 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.399 -1.044 0.771 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -2.375 -0.338 -0.501 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -1.970 -1.929 0.186 1.00 0.00 H new ATOM 892 N GLN A 61 3.099 0.707 2.768 1.00 0.00 N ATOM 893 CA GLN A 61 4.528 0.923 2.593 1.00 0.00 C ATOM 894 C GLN A 61 5.230 -0.427 2.476 1.00 0.00 C ATOM 895 O GLN A 61 4.898 -1.375 3.192 1.00 0.00 O ATOM 896 CB GLN A 61 5.092 1.780 3.736 1.00 0.00 C ATOM 897 CG GLN A 61 6.489 2.297 3.367 1.00 0.00 C ATOM 898 CD GLN A 61 7.133 3.086 4.497 1.00 0.00 C ATOM 899 OE1 GLN A 61 6.583 4.069 4.995 1.00 0.00 O ATOM 900 NE2 GLN A 61 8.322 2.683 4.901 1.00 0.00 N ATOM 0 H GLN A 61 2.857 0.297 3.670 1.00 0.00 H new ATOM 0 HA GLN A 61 4.708 1.478 1.672 1.00 0.00 H new ATOM 0 HB2 GLN A 61 4.426 2.619 3.935 1.00 0.00 H new ATOM 0 HB3 GLN A 61 5.144 1.191 4.652 1.00 0.00 H new ATOM 0 HG2 GLN A 61 7.128 1.454 3.106 1.00 0.00 H new ATOM 0 HG3 GLN A 61 6.417 2.929 2.481 1.00 0.00 H new ATOM 0 HE21 GLN A 61 8.756 1.866 4.472 1.00 0.00 H new ATOM 0 HE22 GLN A 61 8.807 3.189 5.642 1.00 0.00 H new ATOM 909 N PHE A 62 6.153 -0.517 1.524 1.00 0.00 N ATOM 910 CA PHE A 62 6.960 -1.691 1.223 1.00 0.00 C ATOM 911 C PHE A 62 8.285 -1.583 1.990 1.00 0.00 C ATOM 912 O PHE A 62 8.755 -0.472 2.242 1.00 0.00 O ATOM 913 CB PHE A 62 7.158 -1.733 -0.297 1.00 0.00 C ATOM 914 CG PHE A 62 5.929 -2.193 -1.068 1.00 0.00 C ATOM 915 CD1 PHE A 62 4.911 -1.285 -1.421 1.00 0.00 C ATOM 916 CD2 PHE A 62 5.787 -3.550 -1.412 1.00 0.00 C ATOM 917 CE1 PHE A 62 3.769 -1.724 -2.113 1.00 0.00 C ATOM 918 CE2 PHE A 62 4.650 -3.988 -2.116 1.00 0.00 C ATOM 919 CZ PHE A 62 3.636 -3.078 -2.459 1.00 0.00 C ATOM 0 H PHE A 62 6.368 0.269 0.910 1.00 0.00 H new ATOM 0 HA PHE A 62 6.481 -2.619 1.534 1.00 0.00 H new ATOM 0 HB2 PHE A 62 7.441 -0.739 -0.644 1.00 0.00 H new ATOM 0 HB3 PHE A 62 7.989 -2.400 -0.527 1.00 0.00 H new ATOM 0 HD1 PHE A 62 5.009 -0.242 -1.157 1.00 0.00 H new ATOM 0 HD2 PHE A 62 6.554 -4.258 -1.135 1.00 0.00 H new ATOM 0 HE1 PHE A 62 2.994 -1.020 -2.378 1.00 0.00 H new ATOM 0 HE2 PHE A 62 4.556 -5.027 -2.394 1.00 0.00 H new ATOM 0 HZ PHE A 62 2.758 -3.419 -2.987 1.00 0.00 H new ATOM 929 N ALA A 63 8.899 -2.719 2.334 1.00 0.00 N ATOM 930 CA ALA A 63 10.160 -2.771 3.080 1.00 0.00 C ATOM 931 C ALA A 63 11.382 -2.980 2.177 1.00 0.00 C ATOM 932 O ALA A 63 12.347 -2.221 2.256 1.00 0.00 O ATOM 933 CB ALA A 63 10.072 -3.896 4.114 1.00 0.00 C ATOM 0 H ALA A 63 8.529 -3.640 2.099 1.00 0.00 H new ATOM 0 HA ALA A 63 10.300 -1.806 3.567 1.00 0.00 H new ATOM 0 HB1 ALA A 63 11.004 -3.946 4.677 1.00 0.00 H new ATOM 0 HB2 ALA A 63 9.246 -3.699 4.797 1.00 0.00 H new ATOM 0 HB3 ALA A 63 9.903 -4.845 3.605 1.00 0.00 H new ATOM 939 N GLY A 64 11.337 -4.015 1.338 1.00 0.00 N ATOM 940 CA GLY A 64 12.356 -4.426 0.382 1.00 0.00 C ATOM 941 C GLY A 64 12.410 -5.958 0.285 1.00 0.00 C ATOM 942 O GLY A 64 12.137 -6.655 1.269 1.00 0.00 O ATOM 0 H GLY A 64 10.525 -4.632 1.310 1.00 0.00 H new ATOM 0 HA2 GLY A 64 12.138 -4.000 -0.598 1.00 0.00 H new ATOM 0 HA3 GLY A 64 13.328 -4.040 0.688 1.00 0.00 H new