USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 381 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 16 GLN : amide:sc= -3.68! K(o=-2.4!,f=0.35) USER MOD Set 1.2: A 24 THR OG1 : rot 81:sc= 1.31 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -108:sc= 1.27 USER MOD Single : A 18 LYS NZ :NH3+ -164:sc= 1.17 (180deg=0.854) USER MOD Single : A 19 SER OG : rot 180:sc= -0.0601 USER MOD Single : A 25 MET CE :methyl 143:sc= -0.035 (180deg=-0.853) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -4.54! C(o=-4.5!,f=-3.3!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -37:sc= 0.458 USER MOD Single : A 38 ASN : amide:sc= 0.496 K(o=0.5,f=-2) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -1.53! C(o=-1.5!,f=-5.6!) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0.48) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.051) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0.791 (180deg=0.791) USER MOD ----------------------------------------------------------------- ATOM 94 N LEU A 8 -8.974 1.403 -1.271 1.00 0.38 N ATOM 95 CA LEU A 8 -8.127 2.109 -2.238 1.00 0.31 C ATOM 96 C LEU A 8 -7.208 3.126 -1.560 1.00 0.29 C ATOM 97 O LEU A 8 -7.653 4.013 -0.828 1.00 0.42 O ATOM 98 CB LEU A 8 -8.964 2.801 -3.322 1.00 0.33 C ATOM 99 CG LEU A 8 -9.724 1.867 -4.259 1.00 0.38 C ATOM 100 CD1 LEU A 8 -10.664 2.661 -5.155 1.00 0.78 C ATOM 101 CD2 LEU A 8 -8.754 1.049 -5.101 1.00 0.65 C ATOM 0 HA LEU A 8 -7.503 1.351 -2.711 1.00 0.31 H new ATOM 0 HB2 LEU A 8 -9.681 3.463 -2.836 1.00 0.33 H new ATOM 0 HB3 LEU A 8 -8.304 3.430 -3.920 1.00 0.33 H new ATOM 0 HG LEU A 8 -10.318 1.182 -3.654 1.00 0.38 H new ATOM 0 HD11 LEU A 8 -11.198 1.979 -5.817 1.00 0.78 H new ATOM 0 HD12 LEU A 8 -11.381 3.205 -4.539 1.00 0.78 H new ATOM 0 HD13 LEU A 8 -10.087 3.368 -5.751 1.00 0.78 H new ATOM 0 HD21 LEU A 8 -9.314 0.389 -5.763 1.00 0.65 H new ATOM 0 HD22 LEU A 8 -8.134 1.719 -5.697 1.00 0.65 H new ATOM 0 HD23 LEU A 8 -8.118 0.452 -4.447 1.00 0.65 H new ATOM 112 N VAL A 9 -5.916 2.993 -1.812 1.00 0.16 N ATOM 113 CA VAL A 9 -4.946 3.960 -1.333 1.00 0.14 C ATOM 114 C VAL A 9 -4.080 4.449 -2.473 1.00 0.12 C ATOM 115 O VAL A 9 -3.821 3.723 -3.431 1.00 0.15 O ATOM 116 CB VAL A 9 -4.041 3.414 -0.204 1.00 0.15 C ATOM 117 CG1 VAL A 9 -4.768 3.443 1.129 1.00 0.19 C ATOM 118 CG2 VAL A 9 -3.564 2.003 -0.521 1.00 0.15 C ATOM 0 H VAL A 9 -5.515 2.222 -2.347 1.00 0.16 H new ATOM 0 HA VAL A 9 -5.525 4.784 -0.915 1.00 0.14 H new ATOM 0 HB VAL A 9 -3.166 4.060 -0.134 1.00 0.15 H new ATOM 0 HG11 VAL A 9 -4.113 3.055 1.909 1.00 0.19 H new ATOM 0 HG12 VAL A 9 -5.049 4.469 1.368 1.00 0.19 H new ATOM 0 HG13 VAL A 9 -5.665 2.826 1.068 1.00 0.19 H new ATOM 0 HG21 VAL A 9 -2.930 1.643 0.289 1.00 0.15 H new ATOM 0 HG22 VAL A 9 -4.425 1.343 -0.628 1.00 0.15 H new ATOM 0 HG23 VAL A 9 -2.995 2.011 -1.451 1.00 0.15 H new ATOM 128 N LEU A 10 -3.650 5.683 -2.369 1.00 0.11 N ATOM 129 CA LEU A 10 -2.842 6.300 -3.397 1.00 0.10 C ATOM 130 C LEU A 10 -1.392 6.392 -2.936 1.00 0.08 C ATOM 131 O LEU A 10 -1.105 6.949 -1.873 1.00 0.10 O ATOM 132 CB LEU A 10 -3.410 7.687 -3.730 1.00 0.12 C ATOM 133 CG LEU A 10 -2.409 8.690 -4.299 1.00 0.13 C ATOM 134 CD1 LEU A 10 -2.095 8.359 -5.747 1.00 0.16 C ATOM 135 CD2 LEU A 10 -2.937 10.111 -4.168 1.00 0.17 C ATOM 0 H LEU A 10 -3.849 6.288 -1.572 1.00 0.11 H new ATOM 0 HA LEU A 10 -2.867 5.691 -4.301 1.00 0.10 H new ATOM 0 HB2 LEU A 10 -4.222 7.565 -4.447 1.00 0.12 H new ATOM 0 HB3 LEU A 10 -3.845 8.109 -2.824 1.00 0.12 H new ATOM 0 HG LEU A 10 -1.485 8.621 -3.724 1.00 0.13 H new ATOM 0 HD11 LEU A 10 -1.380 9.083 -6.139 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -1.668 7.358 -5.807 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -3.011 8.398 -6.336 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -2.208 10.809 -4.579 1.00 0.17 H new ATOM 0 HD22 LEU A 10 -3.876 10.202 -4.715 1.00 0.17 H new ATOM 0 HD23 LEU A 10 -3.106 10.341 -3.116 1.00 0.17 H new ATOM 146 N ALA A 11 -0.486 5.820 -3.722 1.00 0.07 N ATOM 147 CA ALA A 11 0.932 5.875 -3.409 1.00 0.08 C ATOM 148 C ALA A 11 1.468 7.283 -3.644 1.00 0.08 C ATOM 149 O ALA A 11 1.474 7.774 -4.773 1.00 0.10 O ATOM 150 CB ALA A 11 1.699 4.858 -4.246 1.00 0.10 C ATOM 0 H ALA A 11 -0.711 5.314 -4.579 1.00 0.07 H new ATOM 0 HA ALA A 11 1.071 5.625 -2.357 1.00 0.08 H new ATOM 0 HB1 ALA A 11 2.760 4.911 -4.001 1.00 0.10 H new ATOM 0 HB2 ALA A 11 1.327 3.856 -4.032 1.00 0.10 H new ATOM 0 HB3 ALA A 11 1.560 5.079 -5.304 1.00 0.10 H new ATOM 156 N LEU A 12 1.896 7.933 -2.569 1.00 0.11 N ATOM 157 CA LEU A 12 2.390 9.305 -2.647 1.00 0.11 C ATOM 158 C LEU A 12 3.848 9.327 -3.043 1.00 0.11 C ATOM 159 O LEU A 12 4.305 10.233 -3.738 1.00 0.11 O ATOM 160 CB LEU A 12 2.253 10.005 -1.295 1.00 0.15 C ATOM 161 CG LEU A 12 0.868 9.933 -0.658 1.00 0.13 C ATOM 162 CD1 LEU A 12 0.907 10.515 0.744 1.00 0.14 C ATOM 163 CD2 LEU A 12 -0.156 10.664 -1.513 1.00 0.15 C ATOM 0 H LEU A 12 1.912 7.533 -1.631 1.00 0.11 H new ATOM 0 HA LEU A 12 1.794 9.824 -3.398 1.00 0.11 H new ATOM 0 HB2 LEU A 12 2.975 9.569 -0.604 1.00 0.15 H new ATOM 0 HB3 LEU A 12 2.523 11.054 -1.419 1.00 0.15 H new ATOM 0 HG LEU A 12 0.569 8.887 -0.593 1.00 0.13 H new ATOM 0 HD11 LEU A 12 -0.086 10.459 1.189 1.00 0.14 H new ATOM 0 HD12 LEU A 12 1.611 9.948 1.354 1.00 0.14 H new ATOM 0 HD13 LEU A 12 1.225 11.557 0.697 1.00 0.14 H new ATOM 0 HD21 LEU A 12 -1.136 10.600 -1.041 1.00 0.15 H new ATOM 0 HD22 LEU A 12 0.132 11.711 -1.611 1.00 0.15 H new ATOM 0 HD23 LEU A 12 -0.199 10.206 -2.501 1.00 0.15 H new ATOM 174 N TYR A 13 4.574 8.330 -2.575 1.00 0.14 N ATOM 175 CA TYR A 13 6.001 8.261 -2.797 1.00 0.13 C ATOM 176 C TYR A 13 6.343 6.912 -3.415 1.00 0.15 C ATOM 177 O TYR A 13 5.649 5.925 -3.166 1.00 0.21 O ATOM 178 CB TYR A 13 6.767 8.415 -1.474 1.00 0.15 C ATOM 179 CG TYR A 13 6.208 9.446 -0.508 1.00 0.17 C ATOM 180 CD1 TYR A 13 5.850 10.705 -0.966 1.00 0.20 C ATOM 181 CD2 TYR A 13 6.010 9.165 0.840 1.00 0.21 C ATOM 182 CE1 TYR A 13 5.319 11.653 -0.118 1.00 0.23 C ATOM 183 CE2 TYR A 13 5.472 10.108 1.695 1.00 0.25 C ATOM 184 CZ TYR A 13 5.240 11.315 1.311 1.00 0.24 C ATOM 185 OH TYR A 13 4.593 12.294 2.056 1.00 0.28 O ATOM 0 H TYR A 13 4.193 7.553 -2.035 1.00 0.14 H new ATOM 0 HA TYR A 13 6.291 9.072 -3.466 1.00 0.13 H new ATOM 0 HB2 TYR A 13 6.788 7.447 -0.972 1.00 0.15 H new ATOM 0 HB3 TYR A 13 7.800 8.679 -1.701 1.00 0.15 H new ATOM 0 HD1 TYR A 13 5.990 10.948 -2.009 1.00 0.20 H new ATOM 0 HD2 TYR A 13 6.281 8.193 1.225 1.00 0.21 H new ATOM 0 HE1 TYR A 13 4.974 12.607 -0.489 1.00 0.23 H new ATOM 0 HE2 TYR A 13 5.240 9.825 2.711 1.00 0.25 H new ATOM 0 HH TYR A 13 4.565 12.023 2.997 1.00 0.28 H new ATOM 194 N ASP A 14 7.390 6.865 -4.226 1.00 0.15 N ATOM 195 CA ASP A 14 7.851 5.603 -4.772 1.00 0.17 C ATOM 196 C ASP A 14 8.560 4.818 -3.676 1.00 0.15 C ATOM 197 O ASP A 14 9.341 5.377 -2.905 1.00 0.27 O ATOM 198 CB ASP A 14 8.771 5.825 -5.978 1.00 0.24 C ATOM 199 CG ASP A 14 10.093 6.479 -5.624 1.00 0.78 C ATOM 200 OD1 ASP A 14 10.107 7.699 -5.369 1.00 0.97 O ATOM 201 OD2 ASP A 14 11.119 5.770 -5.574 1.00 1.47 O ATOM 0 H ASP A 14 7.930 7.680 -4.517 1.00 0.15 H new ATOM 0 HA ASP A 14 6.994 5.030 -5.127 1.00 0.17 H new ATOM 0 HB2 ASP A 14 8.967 4.865 -6.456 1.00 0.24 H new ATOM 0 HB3 ASP A 14 8.253 6.445 -6.710 1.00 0.24 H new ATOM 205 N TYR A 15 8.278 3.532 -3.591 1.00 0.10 N ATOM 206 CA TYR A 15 8.756 2.736 -2.476 1.00 0.10 C ATOM 207 C TYR A 15 9.458 1.478 -2.953 1.00 0.11 C ATOM 208 O TYR A 15 8.923 0.729 -3.771 1.00 0.18 O ATOM 209 CB TYR A 15 7.589 2.361 -1.563 1.00 0.10 C ATOM 210 CG TYR A 15 8.010 1.662 -0.294 1.00 0.12 C ATOM 211 CD1 TYR A 15 8.760 2.325 0.666 1.00 0.16 C ATOM 212 CD2 TYR A 15 7.650 0.345 -0.050 1.00 0.14 C ATOM 213 CE1 TYR A 15 9.139 1.696 1.833 1.00 0.19 C ATOM 214 CE2 TYR A 15 8.026 -0.294 1.112 1.00 0.17 C ATOM 215 CZ TYR A 15 8.770 0.385 2.051 1.00 0.19 C ATOM 216 OH TYR A 15 9.140 -0.245 3.211 1.00 0.22 O ATOM 0 H TYR A 15 7.724 3.018 -4.276 1.00 0.10 H new ATOM 0 HA TYR A 15 9.477 3.337 -1.921 1.00 0.10 H new ATOM 0 HB2 TYR A 15 7.038 3.265 -1.303 1.00 0.10 H new ATOM 0 HB3 TYR A 15 6.903 1.716 -2.112 1.00 0.10 H new ATOM 0 HD1 TYR A 15 9.052 3.351 0.497 1.00 0.16 H new ATOM 0 HD2 TYR A 15 7.065 -0.189 -0.784 1.00 0.14 H new ATOM 0 HE1 TYR A 15 9.721 2.227 2.572 1.00 0.19 H new ATOM 0 HE2 TYR A 15 7.739 -1.321 1.285 1.00 0.17 H new ATOM 0 HH TYR A 15 9.838 -0.904 3.017 1.00 0.22 H new ATOM 225 N GLN A 16 10.653 1.256 -2.440 1.00 0.17 N ATOM 226 CA GLN A 16 11.387 0.044 -2.726 1.00 0.19 C ATOM 227 C GLN A 16 11.384 -0.861 -1.500 1.00 0.19 C ATOM 228 O GLN A 16 11.935 -0.507 -0.456 1.00 0.24 O ATOM 229 CB GLN A 16 12.824 0.372 -3.156 1.00 0.25 C ATOM 230 CG GLN A 16 13.656 -0.850 -3.523 1.00 0.78 C ATOM 231 CD GLN A 16 12.949 -1.762 -4.510 1.00 0.50 C ATOM 232 OE1 GLN A 16 13.084 -1.610 -5.721 1.00 0.50 O ATOM 233 NE2 GLN A 16 12.195 -2.722 -3.989 1.00 0.45 N ATOM 0 H GLN A 16 11.136 1.905 -1.819 1.00 0.17 H new ATOM 0 HA GLN A 16 10.901 -0.479 -3.550 1.00 0.19 H new ATOM 0 HB2 GLN A 16 12.791 1.046 -4.012 1.00 0.25 H new ATOM 0 HB3 GLN A 16 13.321 0.907 -2.347 1.00 0.25 H new ATOM 0 HG2 GLN A 16 14.605 -0.524 -3.950 1.00 0.78 H new ATOM 0 HG3 GLN A 16 13.890 -1.411 -2.618 1.00 0.78 H new ATOM 0 HE21 GLN A 16 12.111 -2.812 -2.976 1.00 0.45 H new ATOM 0 HE22 GLN A 16 11.699 -3.370 -4.601 1.00 0.45 H new ATOM 240 N GLU A 17 10.725 -2.009 -1.626 1.00 0.19 N ATOM 241 CA GLU A 17 10.700 -3.010 -0.568 1.00 0.21 C ATOM 242 C GLU A 17 12.120 -3.391 -0.150 1.00 0.29 C ATOM 243 O GLU A 17 12.990 -3.620 -0.991 1.00 0.33 O ATOM 244 CB GLU A 17 9.916 -4.248 -1.037 1.00 0.20 C ATOM 245 CG GLU A 17 10.582 -5.024 -2.163 1.00 0.24 C ATOM 246 CD GLU A 17 9.637 -5.985 -2.864 1.00 0.28 C ATOM 247 OE1 GLU A 17 8.760 -5.526 -3.625 1.00 0.41 O ATOM 248 OE2 GLU A 17 9.755 -7.211 -2.633 1.00 0.48 O ATOM 0 H GLU A 17 10.197 -2.269 -2.459 1.00 0.19 H new ATOM 0 HA GLU A 17 10.198 -2.588 0.303 1.00 0.21 H new ATOM 0 HB2 GLU A 17 9.773 -4.916 -0.187 1.00 0.20 H new ATOM 0 HB3 GLU A 17 8.926 -3.933 -1.366 1.00 0.20 H new ATOM 0 HG2 GLU A 17 10.983 -4.321 -2.893 1.00 0.24 H new ATOM 0 HG3 GLU A 17 11.427 -5.583 -1.761 1.00 0.24 H new ATOM 253 N LYS A 18 12.366 -3.396 1.151 1.00 0.35 N ATOM 254 CA LYS A 18 13.666 -3.810 1.680 1.00 0.46 C ATOM 255 C LYS A 18 13.597 -5.246 2.189 1.00 0.44 C ATOM 256 O LYS A 18 14.594 -5.817 2.640 1.00 0.57 O ATOM 257 CB LYS A 18 14.152 -2.854 2.788 1.00 0.58 C ATOM 258 CG LYS A 18 13.765 -3.261 4.200 1.00 1.30 C ATOM 259 CD LYS A 18 14.087 -2.165 5.203 1.00 1.26 C ATOM 260 CE LYS A 18 13.396 -2.404 6.534 1.00 2.20 C ATOM 261 NZ LYS A 18 11.917 -2.248 6.436 1.00 3.04 N ATOM 0 H LYS A 18 11.688 -3.120 1.862 1.00 0.35 H new ATOM 0 HA LYS A 18 14.392 -3.765 0.869 1.00 0.46 H new ATOM 0 HB2 LYS A 18 15.238 -2.779 2.732 1.00 0.58 H new ATOM 0 HB3 LYS A 18 13.753 -1.859 2.590 1.00 0.58 H new ATOM 0 HG2 LYS A 18 12.699 -3.487 4.236 1.00 1.30 H new ATOM 0 HG3 LYS A 18 14.294 -4.174 4.475 1.00 1.30 H new ATOM 0 HD2 LYS A 18 15.165 -2.116 5.356 1.00 1.26 H new ATOM 0 HD3 LYS A 18 13.778 -1.200 4.800 1.00 1.26 H new ATOM 0 HE2 LYS A 18 13.631 -3.408 6.889 1.00 2.20 H new ATOM 0 HE3 LYS A 18 13.785 -1.705 7.274 1.00 2.20 H new ATOM 0 HZ1 LYS A 18 11.514 -2.149 7.390 1.00 3.04 H new ATOM 0 HZ2 LYS A 18 11.694 -1.400 5.877 1.00 3.04 H new ATOM 0 HZ3 LYS A 18 11.510 -3.085 5.973 1.00 3.04 H new ATOM 271 N SER A 19 12.415 -5.831 2.093 1.00 0.39 N ATOM 272 CA SER A 19 12.173 -7.185 2.555 1.00 0.40 C ATOM 273 C SER A 19 10.991 -7.770 1.785 1.00 0.36 C ATOM 274 O SER A 19 10.106 -7.025 1.374 1.00 0.29 O ATOM 275 CB SER A 19 11.887 -7.173 4.060 1.00 0.42 C ATOM 276 OG SER A 19 12.999 -6.670 4.787 1.00 0.85 O ATOM 0 H SER A 19 11.594 -5.378 1.691 1.00 0.39 H new ATOM 0 HA SER A 19 13.053 -7.803 2.378 1.00 0.40 H new ATOM 0 HB2 SER A 19 11.009 -6.560 4.262 1.00 0.42 H new ATOM 0 HB3 SER A 19 11.655 -8.183 4.397 1.00 0.42 H new ATOM 0 HG SER A 19 12.791 -6.671 5.745 1.00 0.85 H new ATOM 281 N PRO A 20 10.963 -9.100 1.569 1.00 0.45 N ATOM 282 CA PRO A 20 9.905 -9.760 0.786 1.00 0.48 C ATOM 283 C PRO A 20 8.497 -9.541 1.353 1.00 0.42 C ATOM 284 O PRO A 20 7.505 -9.710 0.647 1.00 0.66 O ATOM 285 CB PRO A 20 10.279 -11.248 0.829 1.00 0.62 C ATOM 286 CG PRO A 20 11.272 -11.384 1.934 1.00 0.63 C ATOM 287 CD PRO A 20 11.977 -10.060 2.035 1.00 0.56 C ATOM 0 HA PRO A 20 9.857 -9.349 -0.223 1.00 0.48 H new ATOM 0 HB2 PRO A 20 9.401 -11.867 1.014 1.00 0.62 H new ATOM 0 HB3 PRO A 20 10.704 -11.572 -0.121 1.00 0.62 H new ATOM 0 HG2 PRO A 20 10.777 -11.633 2.873 1.00 0.63 H new ATOM 0 HG3 PRO A 20 11.980 -12.186 1.724 1.00 0.63 H new ATOM 0 HD2 PRO A 20 12.291 -9.849 3.057 1.00 0.56 H new ATOM 0 HD3 PRO A 20 12.872 -10.033 1.414 1.00 0.56 H new ATOM 292 N ALA A 21 8.412 -9.179 2.629 1.00 0.28 N ATOM 293 CA ALA A 21 7.125 -8.881 3.251 1.00 0.24 C ATOM 294 C ALA A 21 6.618 -7.507 2.825 1.00 0.20 C ATOM 295 O ALA A 21 5.458 -7.171 3.048 1.00 0.28 O ATOM 296 CB ALA A 21 7.229 -8.957 4.768 1.00 0.27 C ATOM 0 H ALA A 21 9.215 -9.085 3.251 1.00 0.28 H new ATOM 0 HA ALA A 21 6.409 -9.631 2.914 1.00 0.24 H new ATOM 0 HB1 ALA A 21 6.259 -8.731 5.211 1.00 0.27 H new ATOM 0 HB2 ALA A 21 7.538 -9.960 5.062 1.00 0.27 H new ATOM 0 HB3 ALA A 21 7.965 -8.234 5.119 1.00 0.27 H new ATOM 302 N GLU A 22 7.499 -6.727 2.211 1.00 0.13 N ATOM 303 CA GLU A 22 7.166 -5.393 1.722 1.00 0.13 C ATOM 304 C GLU A 22 6.821 -5.449 0.237 1.00 0.16 C ATOM 305 O GLU A 22 6.989 -6.489 -0.401 1.00 0.26 O ATOM 306 CB GLU A 22 8.351 -4.446 1.940 1.00 0.15 C ATOM 307 CG GLU A 22 8.584 -4.072 3.391 1.00 0.19 C ATOM 308 CD GLU A 22 9.948 -3.451 3.636 1.00 0.26 C ATOM 309 OE1 GLU A 22 10.356 -2.572 2.847 1.00 0.29 O ATOM 310 OE2 GLU A 22 10.619 -3.832 4.617 1.00 0.47 O ATOM 0 H GLU A 22 8.466 -7.001 2.037 1.00 0.13 H new ATOM 0 HA GLU A 22 6.303 -5.022 2.274 1.00 0.13 H new ATOM 0 HB2 GLU A 22 9.254 -4.914 1.547 1.00 0.15 H new ATOM 0 HB3 GLU A 22 8.186 -3.536 1.363 1.00 0.15 H new ATOM 0 HG2 GLU A 22 7.811 -3.372 3.708 1.00 0.19 H new ATOM 0 HG3 GLU A 22 8.481 -4.963 4.010 1.00 0.19 H new ATOM 315 N VAL A 23 6.333 -4.344 -0.316 1.00 0.15 N ATOM 316 CA VAL A 23 6.060 -4.288 -1.749 1.00 0.20 C ATOM 317 C VAL A 23 6.705 -3.064 -2.390 1.00 0.16 C ATOM 318 O VAL A 23 6.772 -1.988 -1.796 1.00 0.19 O ATOM 319 CB VAL A 23 4.533 -4.305 -2.079 1.00 0.35 C ATOM 320 CG1 VAL A 23 3.710 -4.662 -0.861 1.00 1.19 C ATOM 321 CG2 VAL A 23 4.048 -2.983 -2.666 1.00 0.96 C ATOM 0 H VAL A 23 6.121 -3.487 0.195 1.00 0.15 H new ATOM 0 HA VAL A 23 6.501 -5.192 -2.169 1.00 0.20 H new ATOM 0 HB VAL A 23 4.394 -5.075 -2.838 1.00 0.35 H new ATOM 0 HG11 VAL A 23 2.652 -4.665 -1.125 1.00 1.19 H new ATOM 0 HG12 VAL A 23 3.998 -5.651 -0.504 1.00 1.19 H new ATOM 0 HG13 VAL A 23 3.886 -3.928 -0.075 1.00 1.19 H new ATOM 0 HG21 VAL A 23 2.981 -3.048 -2.877 1.00 0.96 H new ATOM 0 HG22 VAL A 23 4.228 -2.180 -1.951 1.00 0.96 H new ATOM 0 HG23 VAL A 23 4.588 -2.775 -3.589 1.00 0.96 H new ATOM 331 N THR A 24 7.211 -3.259 -3.592 1.00 0.17 N ATOM 332 CA THR A 24 7.679 -2.160 -4.425 1.00 0.16 C ATOM 333 C THR A 24 6.490 -1.492 -5.121 1.00 0.13 C ATOM 334 O THR A 24 5.643 -2.180 -5.700 1.00 0.16 O ATOM 335 CB THR A 24 8.679 -2.665 -5.485 1.00 0.23 C ATOM 336 OG1 THR A 24 9.697 -3.452 -4.858 1.00 0.29 O ATOM 337 CG2 THR A 24 9.323 -1.508 -6.231 1.00 0.24 C ATOM 0 H THR A 24 7.311 -4.179 -4.021 1.00 0.17 H new ATOM 0 HA THR A 24 8.183 -1.435 -3.786 1.00 0.16 H new ATOM 0 HB THR A 24 8.129 -3.274 -6.202 1.00 0.23 H new ATOM 0 HG1 THR A 24 9.361 -4.360 -4.705 1.00 0.29 H new ATOM 0 HG21 THR A 24 10.023 -1.897 -6.971 1.00 0.24 H new ATOM 0 HG22 THR A 24 8.551 -0.924 -6.733 1.00 0.24 H new ATOM 0 HG23 THR A 24 9.858 -0.872 -5.525 1.00 0.24 H new ATOM 345 N MET A 25 6.420 -0.170 -5.053 1.00 0.12 N ATOM 346 CA MET A 25 5.316 0.570 -5.661 1.00 0.12 C ATOM 347 C MET A 25 5.802 1.910 -6.196 1.00 0.11 C ATOM 348 O MET A 25 6.773 2.472 -5.687 1.00 0.15 O ATOM 349 CB MET A 25 4.199 0.806 -4.637 1.00 0.12 C ATOM 350 CG MET A 25 4.597 1.758 -3.514 1.00 0.10 C ATOM 351 SD MET A 25 3.311 1.949 -2.265 1.00 0.14 S ATOM 352 CE MET A 25 4.071 3.153 -1.178 1.00 0.15 C ATOM 0 H MET A 25 7.112 0.414 -4.584 1.00 0.12 H new ATOM 0 HA MET A 25 4.926 -0.025 -6.487 1.00 0.12 H new ATOM 0 HB2 MET A 25 3.325 1.207 -5.150 1.00 0.12 H new ATOM 0 HB3 MET A 25 3.904 -0.150 -4.205 1.00 0.12 H new ATOM 0 HG2 MET A 25 5.506 1.390 -3.038 1.00 0.10 H new ATOM 0 HG3 MET A 25 4.832 2.734 -3.938 1.00 0.10 H new ATOM 0 HE1 MET A 25 3.310 3.838 -0.804 1.00 0.15 H new ATOM 0 HE2 MET A 25 4.541 2.640 -0.339 1.00 0.15 H new ATOM 0 HE3 MET A 25 4.825 3.715 -1.728 1.00 0.15 H new ATOM 360 N LYS A 26 5.139 2.410 -7.225 1.00 0.14 N ATOM 361 CA LYS A 26 5.430 3.737 -7.736 1.00 0.18 C ATOM 362 C LYS A 26 4.328 4.706 -7.348 1.00 0.15 C ATOM 363 O LYS A 26 3.142 4.369 -7.381 1.00 0.17 O ATOM 364 CB LYS A 26 5.580 3.730 -9.260 1.00 0.29 C ATOM 365 CG LYS A 26 6.827 3.027 -9.774 1.00 1.03 C ATOM 366 CD LYS A 26 8.100 3.773 -9.396 1.00 0.91 C ATOM 367 CE LYS A 26 9.321 3.107 -10.013 1.00 1.19 C ATOM 368 NZ LYS A 26 10.591 3.630 -9.449 1.00 1.82 N ATOM 0 H LYS A 26 4.397 1.917 -7.722 1.00 0.14 H new ATOM 0 HA LYS A 26 6.374 4.056 -7.295 1.00 0.18 H new ATOM 0 HB2 LYS A 26 4.704 3.250 -9.695 1.00 0.29 H new ATOM 0 HB3 LYS A 26 5.588 4.760 -9.615 1.00 0.29 H new ATOM 0 HG2 LYS A 26 6.866 2.016 -9.369 1.00 1.03 H new ATOM 0 HG3 LYS A 26 6.770 2.934 -10.859 1.00 1.03 H new ATOM 0 HD2 LYS A 26 8.035 4.807 -9.734 1.00 0.91 H new ATOM 0 HD3 LYS A 26 8.203 3.798 -8.311 1.00 0.91 H new ATOM 0 HE2 LYS A 26 9.268 2.031 -9.848 1.00 1.19 H new ATOM 0 HE3 LYS A 26 9.312 3.265 -11.092 1.00 1.19 H new ATOM 0 HZ1 LYS A 26 11.395 3.148 -9.899 1.00 1.82 H new ATOM 0 HZ2 LYS A 26 10.656 4.652 -9.629 1.00 1.82 H new ATOM 0 HZ3 LYS A 26 10.613 3.457 -8.424 1.00 1.82 H new ATOM 378 N LYS A 27 4.731 5.902 -6.953 1.00 0.16 N ATOM 379 CA LYS A 27 3.781 6.961 -6.665 1.00 0.14 C ATOM 380 C LYS A 27 2.913 7.238 -7.885 1.00 0.13 C ATOM 381 O LYS A 27 3.376 7.163 -9.026 1.00 0.15 O ATOM 382 CB LYS A 27 4.499 8.239 -6.217 1.00 0.17 C ATOM 383 CG LYS A 27 4.976 9.138 -7.345 1.00 0.20 C ATOM 384 CD LYS A 27 6.214 8.594 -8.048 1.00 0.36 C ATOM 385 CE LYS A 27 6.608 9.455 -9.235 1.00 0.94 C ATOM 386 NZ LYS A 27 7.947 9.089 -9.770 1.00 1.04 N ATOM 0 H LYS A 27 5.709 6.163 -6.825 1.00 0.16 H new ATOM 0 HA LYS A 27 3.141 6.630 -5.847 1.00 0.14 H new ATOM 0 HB2 LYS A 27 3.826 8.810 -5.577 1.00 0.17 H new ATOM 0 HB3 LYS A 27 5.358 7.960 -5.607 1.00 0.17 H new ATOM 0 HG2 LYS A 27 4.173 9.258 -8.073 1.00 0.20 H new ATOM 0 HG3 LYS A 27 5.195 10.129 -6.946 1.00 0.20 H new ATOM 0 HD2 LYS A 27 7.043 8.547 -7.341 1.00 0.36 H new ATOM 0 HD3 LYS A 27 6.023 7.575 -8.385 1.00 0.36 H new ATOM 0 HE2 LYS A 27 5.862 9.350 -10.023 1.00 0.94 H new ATOM 0 HE3 LYS A 27 6.611 10.503 -8.937 1.00 0.94 H new ATOM 0 HZ1 LYS A 27 8.177 9.701 -10.579 1.00 1.04 H new ATOM 0 HZ2 LYS A 27 8.664 9.214 -9.027 1.00 1.04 H new ATOM 0 HZ3 LYS A 27 7.938 8.096 -10.079 1.00 1.04 H new ATOM 396 N GLY A 28 1.656 7.544 -7.637 1.00 0.13 N ATOM 397 CA GLY A 28 0.725 7.781 -8.720 1.00 0.15 C ATOM 398 C GLY A 28 -0.130 6.568 -9.020 1.00 0.14 C ATOM 399 O GLY A 28 -1.132 6.668 -9.725 1.00 0.21 O ATOM 0 H GLY A 28 1.258 7.634 -6.702 1.00 0.13 H new ATOM 0 HA2 GLY A 28 0.081 8.622 -8.465 1.00 0.15 H new ATOM 0 HA3 GLY A 28 1.278 8.063 -9.616 1.00 0.15 H new ATOM 403 N ASP A 29 0.274 5.416 -8.502 1.00 0.13 N ATOM 404 CA ASP A 29 -0.509 4.197 -8.666 1.00 0.14 C ATOM 405 C ASP A 29 -1.585 4.096 -7.591 1.00 0.13 C ATOM 406 O ASP A 29 -1.424 4.614 -6.479 1.00 0.20 O ATOM 407 CB ASP A 29 0.385 2.951 -8.615 1.00 0.18 C ATOM 408 CG ASP A 29 1.125 2.690 -9.911 1.00 0.52 C ATOM 409 OD1 ASP A 29 2.243 3.227 -10.079 1.00 0.87 O ATOM 410 OD2 ASP A 29 0.590 1.972 -10.778 1.00 0.77 O ATOM 0 H ASP A 29 1.135 5.299 -7.967 1.00 0.13 H new ATOM 0 HA ASP A 29 -0.985 4.246 -9.645 1.00 0.14 H new ATOM 0 HB2 ASP A 29 1.109 3.065 -7.808 1.00 0.18 H new ATOM 0 HB3 ASP A 29 -0.228 2.082 -8.373 1.00 0.18 H new ATOM 414 N ILE A 30 -2.680 3.428 -7.931 1.00 0.11 N ATOM 415 CA ILE A 30 -3.781 3.222 -6.998 1.00 0.11 C ATOM 416 C ILE A 30 -3.747 1.787 -6.489 1.00 0.11 C ATOM 417 O ILE A 30 -3.879 0.846 -7.272 1.00 0.18 O ATOM 418 CB ILE A 30 -5.149 3.485 -7.668 1.00 0.16 C ATOM 419 CG1 ILE A 30 -5.166 4.852 -8.361 1.00 0.33 C ATOM 420 CG2 ILE A 30 -6.276 3.386 -6.650 1.00 0.28 C ATOM 421 CD1 ILE A 30 -4.864 6.016 -7.442 1.00 0.30 C ATOM 0 H ILE A 30 -2.830 3.017 -8.852 1.00 0.11 H new ATOM 0 HA ILE A 30 -3.661 3.925 -6.174 1.00 0.11 H new ATOM 0 HB ILE A 30 -5.305 2.718 -8.427 1.00 0.16 H new ATOM 0 HG12 ILE A 30 -4.438 4.845 -9.172 1.00 0.33 H new ATOM 0 HG13 ILE A 30 -6.146 5.005 -8.814 1.00 0.33 H new ATOM 0 HG21 ILE A 30 -7.230 3.575 -7.143 1.00 0.28 H new ATOM 0 HG22 ILE A 30 -6.285 2.388 -6.213 1.00 0.28 H new ATOM 0 HG23 ILE A 30 -6.122 4.125 -5.864 1.00 0.28 H new ATOM 0 HD11 ILE A 30 -4.896 6.946 -8.010 1.00 0.30 H new ATOM 0 HD12 ILE A 30 -5.606 6.052 -6.645 1.00 0.30 H new ATOM 0 HD13 ILE A 30 -3.872 5.889 -7.008 1.00 0.30 H new ATOM 432 N LEU A 31 -3.558 1.610 -5.189 1.00 0.11 N ATOM 433 CA LEU A 31 -3.384 0.277 -4.638 1.00 0.11 C ATOM 434 C LEU A 31 -4.622 -0.153 -3.865 1.00 0.12 C ATOM 435 O LEU A 31 -5.430 0.680 -3.447 1.00 0.15 O ATOM 436 CB LEU A 31 -2.175 0.195 -3.693 1.00 0.12 C ATOM 437 CG LEU A 31 -1.028 1.193 -3.914 1.00 0.14 C ATOM 438 CD1 LEU A 31 0.152 0.791 -3.059 1.00 0.18 C ATOM 439 CD2 LEU A 31 -0.591 1.258 -5.364 1.00 0.14 C ATOM 0 H LEU A 31 -3.522 2.365 -4.504 1.00 0.11 H new ATOM 0 HA LEU A 31 -3.217 -0.386 -5.486 1.00 0.11 H new ATOM 0 HB2 LEU A 31 -2.537 0.321 -2.673 1.00 0.12 H new ATOM 0 HB3 LEU A 31 -1.762 -0.811 -3.763 1.00 0.12 H new ATOM 0 HG LEU A 31 -1.393 2.181 -3.634 1.00 0.14 H new ATOM 0 HD11 LEU A 31 0.969 1.496 -3.212 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -0.141 0.797 -2.009 1.00 0.18 H new ATOM 0 HD13 LEU A 31 0.480 -0.210 -3.339 1.00 0.18 H new ATOM 0 HD21 LEU A 31 0.221 1.977 -5.467 1.00 0.14 H new ATOM 0 HD22 LEU A 31 -0.248 0.274 -5.685 1.00 0.14 H new ATOM 0 HD23 LEU A 31 -1.432 1.569 -5.984 1.00 0.14 H new ATOM 450 N THR A 32 -4.757 -1.452 -3.669 1.00 0.14 N ATOM 451 CA THR A 32 -5.816 -1.988 -2.836 1.00 0.17 C ATOM 452 C THR A 32 -5.349 -2.033 -1.383 1.00 0.14 C ATOM 453 O THR A 32 -4.229 -2.465 -1.103 1.00 0.16 O ATOM 454 CB THR A 32 -6.223 -3.402 -3.291 1.00 0.25 C ATOM 455 OG1 THR A 32 -6.586 -3.386 -4.679 1.00 0.37 O ATOM 456 CG2 THR A 32 -7.392 -3.919 -2.469 1.00 0.28 C ATOM 0 H THR A 32 -4.143 -2.157 -4.077 1.00 0.14 H new ATOM 0 HA THR A 32 -6.685 -1.337 -2.928 1.00 0.17 H new ATOM 0 HB THR A 32 -5.370 -4.065 -3.144 1.00 0.25 H new ATOM 0 HG1 THR A 32 -6.842 -4.289 -4.961 1.00 0.37 H new ATOM 0 HG21 THR A 32 -7.662 -4.919 -2.809 1.00 0.28 H new ATOM 0 HG22 THR A 32 -7.109 -3.957 -1.417 1.00 0.28 H new ATOM 0 HG23 THR A 32 -8.246 -3.252 -2.591 1.00 0.28 H new ATOM 464 N LEU A 33 -6.191 -1.575 -0.470 1.00 0.14 N ATOM 465 CA LEU A 33 -5.843 -1.553 0.937 1.00 0.15 C ATOM 466 C LEU A 33 -6.353 -2.810 1.637 1.00 0.16 C ATOM 467 O LEU A 33 -7.556 -3.019 1.767 1.00 0.30 O ATOM 468 CB LEU A 33 -6.417 -0.319 1.623 1.00 0.21 C ATOM 469 CG LEU A 33 -5.449 0.445 2.518 1.00 0.23 C ATOM 470 CD1 LEU A 33 -6.220 1.326 3.476 1.00 0.27 C ATOM 471 CD2 LEU A 33 -4.529 -0.495 3.272 1.00 0.21 C ATOM 0 H LEU A 33 -7.121 -1.214 -0.681 1.00 0.14 H new ATOM 0 HA LEU A 33 -4.756 -1.520 1.008 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -6.789 0.361 0.857 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -7.275 -0.624 2.222 1.00 0.21 H new ATOM 0 HG LEU A 33 -4.822 1.073 1.885 1.00 0.23 H new ATOM 0 HD11 LEU A 33 -5.522 1.869 4.113 1.00 0.27 H new ATOM 0 HD12 LEU A 33 -6.824 2.036 2.911 1.00 0.27 H new ATOM 0 HD13 LEU A 33 -6.870 0.708 4.095 1.00 0.27 H new ATOM 0 HD21 LEU A 33 -3.852 0.084 3.900 1.00 0.21 H new ATOM 0 HD22 LEU A 33 -5.123 -1.162 3.897 1.00 0.21 H new ATOM 0 HD23 LEU A 33 -3.949 -1.084 2.562 1.00 0.21 H new ATOM 482 N LEU A 34 -5.424 -3.618 2.106 1.00 0.10 N ATOM 483 CA LEU A 34 -5.736 -4.897 2.719 1.00 0.11 C ATOM 484 C LEU A 34 -5.785 -4.787 4.241 1.00 0.13 C ATOM 485 O LEU A 34 -6.485 -5.547 4.907 1.00 0.23 O ATOM 486 CB LEU A 34 -4.682 -5.915 2.287 1.00 0.12 C ATOM 487 CG LEU A 34 -4.703 -6.270 0.792 1.00 0.14 C ATOM 488 CD1 LEU A 34 -3.533 -7.168 0.439 1.00 0.19 C ATOM 489 CD2 LEU A 34 -6.013 -6.943 0.407 1.00 0.17 C ATOM 0 H LEU A 34 -4.427 -3.407 2.073 1.00 0.10 H new ATOM 0 HA LEU A 34 -6.723 -5.221 2.389 1.00 0.11 H new ATOM 0 HB2 LEU A 34 -3.696 -5.525 2.540 1.00 0.12 H new ATOM 0 HB3 LEU A 34 -4.821 -6.829 2.865 1.00 0.12 H new ATOM 0 HG LEU A 34 -4.616 -5.341 0.229 1.00 0.14 H new ATOM 0 HD11 LEU A 34 -3.566 -7.408 -0.624 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -2.599 -6.655 0.666 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -3.592 -8.088 1.021 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -6.000 -7.183 -0.656 1.00 0.17 H new ATOM 0 HD22 LEU A 34 -6.135 -7.859 0.984 1.00 0.17 H new ATOM 0 HD23 LEU A 34 -6.844 -6.269 0.617 1.00 0.17 H new ATOM 500 N ASN A 35 -5.037 -3.839 4.787 1.00 0.10 N ATOM 501 CA ASN A 35 -4.986 -3.633 6.232 1.00 0.13 C ATOM 502 C ASN A 35 -4.640 -2.189 6.561 1.00 0.15 C ATOM 503 O ASN A 35 -3.677 -1.640 6.023 1.00 0.16 O ATOM 504 CB ASN A 35 -3.960 -4.575 6.872 1.00 0.15 C ATOM 505 CG ASN A 35 -3.269 -3.974 8.091 1.00 0.18 C ATOM 506 OD1 ASN A 35 -3.720 -4.143 9.219 1.00 0.23 O ATOM 507 ND2 ASN A 35 -2.188 -3.236 7.868 1.00 0.18 N ATOM 0 H ASN A 35 -4.454 -3.197 4.251 1.00 0.10 H new ATOM 0 HA ASN A 35 -5.973 -3.855 6.639 1.00 0.13 H new ATOM 0 HB2 ASN A 35 -4.458 -5.499 7.164 1.00 0.15 H new ATOM 0 HB3 ASN A 35 -3.207 -4.840 6.130 1.00 0.15 H new ATOM 0 HD21 ASN A 35 -1.706 -2.789 8.648 1.00 0.18 H new ATOM 0 HD22 ASN A 35 -1.840 -3.116 6.917 1.00 0.18 H new ATOM 513 N SER A 36 -5.421 -1.587 7.444 1.00 0.20 N ATOM 514 CA SER A 36 -5.161 -0.234 7.906 1.00 0.24 C ATOM 515 C SER A 36 -5.353 -0.132 9.415 1.00 0.31 C ATOM 516 O SER A 36 -5.433 0.964 9.972 1.00 0.41 O ATOM 517 CB SER A 36 -6.085 0.746 7.185 1.00 0.29 C ATOM 518 OG SER A 36 -7.414 0.246 7.121 1.00 0.74 O ATOM 0 H SER A 36 -6.247 -2.019 7.858 1.00 0.20 H new ATOM 0 HA SER A 36 -4.126 0.019 7.678 1.00 0.24 H new ATOM 0 HB2 SER A 36 -6.079 1.705 7.704 1.00 0.29 H new ATOM 0 HB3 SER A 36 -5.712 0.927 6.177 1.00 0.29 H new ATOM 0 HG SER A 36 -7.985 0.893 6.656 1.00 0.74 H new ATOM 523 N THR A 37 -5.404 -1.281 10.082 1.00 0.30 N ATOM 524 CA THR A 37 -5.617 -1.314 11.520 1.00 0.38 C ATOM 525 C THR A 37 -4.280 -1.265 12.265 1.00 0.38 C ATOM 526 O THR A 37 -4.235 -1.309 13.497 1.00 0.49 O ATOM 527 CB THR A 37 -6.423 -2.568 11.940 1.00 0.43 C ATOM 528 OG1 THR A 37 -6.808 -2.477 13.319 1.00 0.53 O ATOM 529 CG2 THR A 37 -5.621 -3.845 11.722 1.00 0.41 C ATOM 0 H THR A 37 -5.301 -2.198 9.648 1.00 0.30 H new ATOM 0 HA THR A 37 -6.199 -0.433 11.790 1.00 0.38 H new ATOM 0 HB THR A 37 -7.314 -2.608 11.314 1.00 0.43 H new ATOM 0 HG1 THR A 37 -6.085 -2.062 13.834 1.00 0.53 H new ATOM 0 HG21 THR A 37 -6.217 -4.705 12.027 1.00 0.41 H new ATOM 0 HG22 THR A 37 -5.364 -3.938 10.667 1.00 0.41 H new ATOM 0 HG23 THR A 37 -4.708 -3.807 12.316 1.00 0.41 H new ATOM 537 N ASN A 38 -3.194 -1.158 11.513 1.00 0.35 N ATOM 538 CA ASN A 38 -1.867 -1.060 12.105 1.00 0.36 C ATOM 539 C ASN A 38 -1.376 0.382 12.025 1.00 0.41 C ATOM 540 O ASN A 38 -1.664 1.086 11.060 1.00 0.61 O ATOM 541 CB ASN A 38 -0.896 -2.011 11.399 1.00 0.33 C ATOM 542 CG ASN A 38 0.443 -2.124 12.107 1.00 0.38 C ATOM 543 OD1 ASN A 38 0.553 -1.850 13.301 1.00 0.46 O ATOM 544 ND2 ASN A 38 1.459 -2.552 11.377 1.00 0.35 N ATOM 0 H ASN A 38 -3.205 -1.137 10.493 1.00 0.35 H new ATOM 0 HA ASN A 38 -1.918 -1.353 13.154 1.00 0.36 H new ATOM 0 HB2 ASN A 38 -1.349 -3.000 11.331 1.00 0.33 H new ATOM 0 HB3 ASN A 38 -0.733 -1.664 10.379 1.00 0.33 H new ATOM 0 HD21 ASN A 38 2.379 -2.667 11.801 1.00 0.35 H new ATOM 0 HD22 ASN A 38 1.322 -2.768 10.389 1.00 0.35 H new ATOM 550 N LYS A 39 -0.644 0.823 13.041 1.00 0.39 N ATOM 551 CA LYS A 39 -0.251 2.229 13.143 1.00 0.49 C ATOM 552 C LYS A 39 0.926 2.562 12.227 1.00 0.43 C ATOM 553 O LYS A 39 1.211 3.735 11.979 1.00 0.51 O ATOM 554 CB LYS A 39 0.088 2.596 14.607 1.00 0.64 C ATOM 555 CG LYS A 39 1.424 2.058 15.137 1.00 0.69 C ATOM 556 CD LYS A 39 2.539 3.102 15.060 1.00 0.97 C ATOM 557 CE LYS A 39 3.867 2.545 15.550 1.00 1.29 C ATOM 558 NZ LYS A 39 4.933 3.583 15.562 1.00 1.87 N ATOM 0 H LYS A 39 -0.311 0.233 13.804 1.00 0.39 H new ATOM 0 HA LYS A 39 -1.102 2.826 12.816 1.00 0.49 H new ATOM 0 HB2 LYS A 39 0.093 3.682 14.698 1.00 0.64 H new ATOM 0 HB3 LYS A 39 -0.712 2.226 15.249 1.00 0.64 H new ATOM 0 HG2 LYS A 39 1.300 1.737 16.171 1.00 0.69 H new ATOM 0 HG3 LYS A 39 1.713 1.178 14.563 1.00 0.69 H new ATOM 0 HD2 LYS A 39 2.646 3.445 14.031 1.00 0.97 H new ATOM 0 HD3 LYS A 39 2.266 3.971 15.659 1.00 0.97 H new ATOM 0 HE2 LYS A 39 3.743 2.141 16.555 1.00 1.29 H new ATOM 0 HE3 LYS A 39 4.173 1.718 14.909 1.00 1.29 H new ATOM 0 HZ1 LYS A 39 5.822 3.164 15.902 1.00 1.87 H new ATOM 0 HZ2 LYS A 39 5.070 3.951 14.599 1.00 1.87 H new ATOM 0 HZ3 LYS A 39 4.653 4.361 16.193 1.00 1.87 H new ATOM 568 N ASP A 40 1.589 1.542 11.706 1.00 0.36 N ATOM 569 CA ASP A 40 2.823 1.758 10.957 1.00 0.39 C ATOM 570 C ASP A 40 2.777 1.046 9.617 1.00 0.31 C ATOM 571 O ASP A 40 2.665 1.674 8.569 1.00 0.36 O ATOM 572 CB ASP A 40 4.028 1.258 11.763 1.00 0.48 C ATOM 573 CG ASP A 40 5.327 1.905 11.323 1.00 1.00 C ATOM 574 OD1 ASP A 40 5.784 1.607 10.200 1.00 1.92 O ATOM 575 OD2 ASP A 40 5.899 2.700 12.094 1.00 1.37 O ATOM 0 H ASP A 40 1.301 0.567 11.784 1.00 0.36 H new ATOM 0 HA ASP A 40 2.925 2.829 10.780 1.00 0.39 H new ATOM 0 HB2 ASP A 40 3.864 1.462 12.821 1.00 0.48 H new ATOM 0 HB3 ASP A 40 4.110 0.176 11.656 1.00 0.48 H new ATOM 579 N TRP A 41 2.844 -0.274 9.664 1.00 0.25 N ATOM 580 CA TRP A 41 2.887 -1.075 8.455 1.00 0.20 C ATOM 581 C TRP A 41 1.488 -1.433 7.986 1.00 0.18 C ATOM 582 O TRP A 41 0.740 -2.128 8.679 1.00 0.25 O ATOM 583 CB TRP A 41 3.708 -2.346 8.679 1.00 0.23 C ATOM 584 CG TRP A 41 5.174 -2.090 8.833 1.00 0.25 C ATOM 585 CD1 TRP A 41 5.878 -2.006 9.999 1.00 0.33 C ATOM 586 CD2 TRP A 41 6.118 -1.881 7.779 1.00 0.20 C ATOM 587 NE1 TRP A 41 7.204 -1.765 9.734 1.00 0.33 N ATOM 588 CE2 TRP A 41 7.376 -1.682 8.376 1.00 0.25 C ATOM 589 CE3 TRP A 41 6.023 -1.847 6.385 1.00 0.15 C ATOM 590 CZ2 TRP A 41 8.526 -1.449 7.628 1.00 0.24 C ATOM 591 CZ3 TRP A 41 7.167 -1.615 5.645 1.00 0.17 C ATOM 592 CH2 TRP A 41 8.403 -1.420 6.268 1.00 0.19 C ATOM 0 H TRP A 41 2.870 -0.813 10.529 1.00 0.25 H new ATOM 0 HA TRP A 41 3.367 -0.479 7.678 1.00 0.20 H new ATOM 0 HB2 TRP A 41 3.340 -2.854 9.570 1.00 0.23 H new ATOM 0 HB3 TRP A 41 3.552 -3.023 7.839 1.00 0.23 H new ATOM 0 HD1 TRP A 41 5.454 -2.113 10.987 1.00 0.33 H new ATOM 0 HE1 TRP A 41 7.940 -1.664 10.433 1.00 0.33 H new ATOM 0 HE3 TRP A 41 5.073 -1.999 5.895 1.00 0.15 H new ATOM 0 HZ2 TRP A 41 9.482 -1.296 8.106 1.00 0.24 H new ATOM 0 HZ3 TRP A 41 7.105 -1.584 4.567 1.00 0.17 H new ATOM 0 HH2 TRP A 41 9.279 -1.243 5.661 1.00 0.19 H new ATOM 602 N TRP A 42 1.135 -0.948 6.813 1.00 0.11 N ATOM 603 CA TRP A 42 -0.136 -1.277 6.200 1.00 0.10 C ATOM 604 C TRP A 42 0.059 -2.358 5.154 1.00 0.09 C ATOM 605 O TRP A 42 1.162 -2.549 4.652 1.00 0.13 O ATOM 606 CB TRP A 42 -0.768 -0.045 5.559 1.00 0.12 C ATOM 607 CG TRP A 42 -1.395 0.891 6.544 1.00 0.14 C ATOM 608 CD1 TRP A 42 -1.339 0.824 7.902 1.00 0.17 C ATOM 609 CD2 TRP A 42 -2.175 2.043 6.234 1.00 0.17 C ATOM 610 NE1 TRP A 42 -2.033 1.869 8.456 1.00 0.20 N ATOM 611 CE2 TRP A 42 -2.555 2.637 7.451 1.00 0.21 C ATOM 612 CE3 TRP A 42 -2.581 2.631 5.042 1.00 0.20 C ATOM 613 CZ2 TRP A 42 -3.323 3.797 7.508 1.00 0.27 C ATOM 614 CZ3 TRP A 42 -3.347 3.784 5.091 1.00 0.27 C ATOM 615 CH2 TRP A 42 -3.710 4.358 6.321 1.00 0.30 C ATOM 0 H TRP A 42 1.717 -0.318 6.260 1.00 0.11 H new ATOM 0 HA TRP A 42 -0.806 -1.642 6.978 1.00 0.10 H new ATOM 0 HB2 TRP A 42 -0.005 0.492 4.996 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -1.525 -0.366 4.844 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -0.823 0.059 8.462 1.00 0.17 H new ATOM 0 HE1 TRP A 42 -2.142 2.045 9.455 1.00 0.20 H new ATOM 0 HE3 TRP A 42 -2.304 2.196 4.093 1.00 0.20 H new ATOM 0 HZ2 TRP A 42 -3.603 4.238 8.453 1.00 0.27 H new ATOM 0 HZ3 TRP A 42 -3.670 4.248 4.171 1.00 0.27 H new ATOM 0 HH2 TRP A 42 -4.306 5.259 6.330 1.00 0.30 H new ATOM 625 N LYS A 43 -1.009 -3.052 4.818 1.00 0.08 N ATOM 626 CA LYS A 43 -0.931 -4.125 3.842 1.00 0.09 C ATOM 627 C LYS A 43 -1.639 -3.671 2.587 1.00 0.08 C ATOM 628 O LYS A 43 -2.806 -3.307 2.634 1.00 0.08 O ATOM 629 CB LYS A 43 -1.563 -5.418 4.375 1.00 0.11 C ATOM 630 CG LYS A 43 -1.009 -6.684 3.734 1.00 0.16 C ATOM 631 CD LYS A 43 -1.625 -7.929 4.364 1.00 0.20 C ATOM 632 CE LYS A 43 -1.242 -9.212 3.636 1.00 0.25 C ATOM 633 NZ LYS A 43 0.158 -9.634 3.909 1.00 1.07 N ATOM 0 H LYS A 43 -1.940 -2.895 5.204 1.00 0.08 H new ATOM 0 HA LYS A 43 0.115 -4.345 3.631 1.00 0.09 H new ATOM 0 HB2 LYS A 43 -1.407 -5.470 5.453 1.00 0.11 H new ATOM 0 HB3 LYS A 43 -2.640 -5.380 4.210 1.00 0.11 H new ATOM 0 HG2 LYS A 43 -1.214 -6.674 2.664 1.00 0.16 H new ATOM 0 HG3 LYS A 43 0.074 -6.711 3.850 1.00 0.16 H new ATOM 0 HD2 LYS A 43 -1.308 -7.999 5.404 1.00 0.20 H new ATOM 0 HD3 LYS A 43 -2.710 -7.829 4.368 1.00 0.20 H new ATOM 0 HE2 LYS A 43 -1.922 -10.010 3.934 1.00 0.25 H new ATOM 0 HE3 LYS A 43 -1.371 -9.068 2.563 1.00 0.25 H new ATOM 0 HZ1 LYS A 43 0.364 -10.511 3.389 1.00 1.07 H new ATOM 0 HZ2 LYS A 43 0.812 -8.887 3.601 1.00 1.07 H new ATOM 0 HZ3 LYS A 43 0.278 -9.800 4.929 1.00 1.07 H new ATOM 643 N VAL A 44 -0.926 -3.646 1.485 1.00 0.11 N ATOM 644 CA VAL A 44 -1.494 -3.202 0.229 1.00 0.12 C ATOM 645 C VAL A 44 -1.237 -4.227 -0.855 1.00 0.13 C ATOM 646 O VAL A 44 -0.410 -5.125 -0.685 1.00 0.20 O ATOM 647 CB VAL A 44 -0.928 -1.838 -0.219 1.00 0.13 C ATOM 648 CG1 VAL A 44 -1.338 -0.741 0.753 1.00 0.16 C ATOM 649 CG2 VAL A 44 0.586 -1.903 -0.353 1.00 0.13 C ATOM 0 H VAL A 44 0.053 -3.929 1.431 1.00 0.11 H new ATOM 0 HA VAL A 44 -2.566 -3.087 0.390 1.00 0.12 H new ATOM 0 HB VAL A 44 -1.346 -1.599 -1.197 1.00 0.13 H new ATOM 0 HG11 VAL A 44 -0.929 0.213 0.419 1.00 0.16 H new ATOM 0 HG12 VAL A 44 -2.425 -0.676 0.791 1.00 0.16 H new ATOM 0 HG13 VAL A 44 -0.954 -0.973 1.746 1.00 0.16 H new ATOM 0 HG21 VAL A 44 0.965 -0.931 -0.670 1.00 0.13 H new ATOM 0 HG22 VAL A 44 1.025 -2.168 0.609 1.00 0.13 H new ATOM 0 HG23 VAL A 44 0.854 -2.656 -1.094 1.00 0.13 H new ATOM 659 N GLU A 45 -1.952 -4.098 -1.955 1.00 0.16 N ATOM 660 CA GLU A 45 -1.782 -4.990 -3.082 1.00 0.17 C ATOM 661 C GLU A 45 -1.620 -4.187 -4.363 1.00 0.17 C ATOM 662 O GLU A 45 -2.509 -3.421 -4.749 1.00 0.18 O ATOM 663 CB GLU A 45 -2.971 -5.946 -3.185 1.00 0.24 C ATOM 664 CG GLU A 45 -2.840 -6.973 -4.297 1.00 0.36 C ATOM 665 CD GLU A 45 -3.918 -8.033 -4.230 1.00 0.54 C ATOM 666 OE1 GLU A 45 -5.091 -7.716 -4.527 1.00 0.77 O ATOM 667 OE2 GLU A 45 -3.598 -9.192 -3.879 1.00 0.63 O ATOM 0 H GLU A 45 -2.661 -3.378 -2.091 1.00 0.16 H new ATOM 0 HA GLU A 45 -0.880 -5.584 -2.932 1.00 0.17 H new ATOM 0 HB2 GLU A 45 -3.089 -6.467 -2.235 1.00 0.24 H new ATOM 0 HB3 GLU A 45 -3.879 -5.365 -3.345 1.00 0.24 H new ATOM 0 HG2 GLU A 45 -2.889 -6.469 -5.262 1.00 0.36 H new ATOM 0 HG3 GLU A 45 -1.861 -7.449 -4.236 1.00 0.36 H new ATOM 672 N VAL A 46 -0.474 -4.347 -5.003 1.00 0.20 N ATOM 673 CA VAL A 46 -0.179 -3.633 -6.231 1.00 0.23 C ATOM 674 C VAL A 46 0.089 -4.635 -7.344 1.00 0.32 C ATOM 675 O VAL A 46 0.941 -5.506 -7.192 1.00 0.39 O ATOM 676 CB VAL A 46 1.041 -2.702 -6.072 1.00 0.24 C ATOM 677 CG1 VAL A 46 0.876 -1.450 -6.918 1.00 0.27 C ATOM 678 CG2 VAL A 46 1.274 -2.336 -4.613 1.00 0.25 C ATOM 0 H VAL A 46 0.271 -4.969 -4.689 1.00 0.20 H new ATOM 0 HA VAL A 46 -1.042 -3.014 -6.477 1.00 0.23 H new ATOM 0 HB VAL A 46 1.919 -3.244 -6.424 1.00 0.24 H new ATOM 0 HG11 VAL A 46 1.747 -0.808 -6.791 1.00 0.27 H new ATOM 0 HG12 VAL A 46 0.781 -1.730 -7.967 1.00 0.27 H new ATOM 0 HG13 VAL A 46 -0.019 -0.914 -6.603 1.00 0.27 H new ATOM 0 HG21 VAL A 46 2.141 -1.679 -4.537 1.00 0.25 H new ATOM 0 HG22 VAL A 46 0.395 -1.824 -4.222 1.00 0.25 H new ATOM 0 HG23 VAL A 46 1.453 -3.242 -4.035 1.00 0.25 H new ATOM 688 N ASN A 47 -0.640 -4.484 -8.454 1.00 0.46 N ATOM 689 CA ASN A 47 -0.665 -5.448 -9.570 1.00 0.62 C ATOM 690 C ASN A 47 -0.942 -6.884 -9.086 1.00 0.56 C ATOM 691 O ASN A 47 -2.081 -7.353 -9.159 1.00 0.64 O ATOM 692 CB ASN A 47 0.586 -5.369 -10.500 1.00 0.79 C ATOM 693 CG ASN A 47 1.939 -5.634 -9.840 1.00 0.78 C ATOM 694 OD1 ASN A 47 2.358 -6.783 -9.685 1.00 1.07 O ATOM 695 ND2 ASN A 47 2.657 -4.575 -9.505 1.00 0.84 N ATOM 0 H ASN A 47 -1.242 -3.675 -8.610 1.00 0.46 H new ATOM 0 HA ASN A 47 -1.506 -5.148 -10.195 1.00 0.62 H new ATOM 0 HB2 ASN A 47 0.455 -6.085 -11.311 1.00 0.79 H new ATOM 0 HB3 ASN A 47 0.614 -4.377 -10.952 1.00 0.79 H new ATOM 0 HD21 ASN A 47 3.588 -4.695 -9.105 1.00 0.84 H new ATOM 0 HD22 ASN A 47 2.280 -3.638 -9.647 1.00 0.84 H new ATOM 701 N ASP A 48 0.072 -7.572 -8.591 1.00 0.53 N ATOM 702 CA ASP A 48 -0.086 -8.924 -8.082 1.00 0.55 C ATOM 703 C ASP A 48 0.605 -9.068 -6.731 1.00 0.54 C ATOM 704 O ASP A 48 0.327 -9.993 -5.965 1.00 0.72 O ATOM 705 CB ASP A 48 0.490 -9.935 -9.082 1.00 0.68 C ATOM 706 CG ASP A 48 0.321 -11.372 -8.630 1.00 1.24 C ATOM 707 OD1 ASP A 48 -0.802 -11.908 -8.736 1.00 2.13 O ATOM 708 OD2 ASP A 48 1.311 -11.971 -8.161 1.00 1.63 O ATOM 0 H ASP A 48 1.024 -7.212 -8.530 1.00 0.53 H new ATOM 0 HA ASP A 48 -1.149 -9.125 -7.951 1.00 0.55 H new ATOM 0 HB2 ASP A 48 0.001 -9.803 -10.047 1.00 0.68 H new ATOM 0 HB3 ASP A 48 1.550 -9.728 -9.231 1.00 0.68 H new ATOM 712 N ARG A 49 1.480 -8.119 -6.434 1.00 0.43 N ATOM 713 CA ARG A 49 2.308 -8.175 -5.241 1.00 0.48 C ATOM 714 C ARG A 49 1.597 -7.533 -4.062 1.00 0.34 C ATOM 715 O ARG A 49 1.393 -6.316 -4.032 1.00 0.31 O ATOM 716 CB ARG A 49 3.648 -7.480 -5.501 1.00 0.65 C ATOM 717 CG ARG A 49 4.550 -7.391 -4.279 1.00 1.12 C ATOM 718 CD ARG A 49 5.975 -6.991 -4.647 1.00 1.33 C ATOM 719 NE ARG A 49 6.045 -5.694 -5.334 1.00 1.21 N ATOM 720 CZ ARG A 49 6.457 -5.552 -6.592 1.00 1.15 C ATOM 721 NH1 ARG A 49 6.882 -6.606 -7.273 1.00 1.54 N ATOM 722 NH2 ARG A 49 6.449 -4.356 -7.161 1.00 1.51 N ATOM 0 H ARG A 49 1.635 -7.292 -7.011 1.00 0.43 H new ATOM 0 HA ARG A 49 2.494 -9.221 -4.996 1.00 0.48 H new ATOM 0 HB2 ARG A 49 4.176 -8.016 -6.290 1.00 0.65 H new ATOM 0 HB3 ARG A 49 3.457 -6.473 -5.872 1.00 0.65 H new ATOM 0 HG2 ARG A 49 4.139 -6.664 -3.578 1.00 1.12 H new ATOM 0 HG3 ARG A 49 4.564 -8.354 -3.768 1.00 1.12 H new ATOM 0 HD2 ARG A 49 6.581 -6.950 -3.742 1.00 1.33 H new ATOM 0 HD3 ARG A 49 6.409 -7.759 -5.287 1.00 1.33 H new ATOM 0 HE ARG A 49 5.763 -4.859 -4.820 1.00 1.21 H new ATOM 0 HH11 ARG A 49 6.894 -7.526 -6.833 1.00 1.54 H new ATOM 0 HH12 ARG A 49 7.198 -6.497 -8.237 1.00 1.54 H new ATOM 0 HH21 ARG A 49 6.127 -3.543 -6.635 1.00 1.51 H new ATOM 0 HH22 ARG A 49 6.765 -4.248 -8.125 1.00 1.51 H new ATOM 733 N GLN A 50 1.200 -8.356 -3.112 1.00 0.32 N ATOM 734 CA GLN A 50 0.611 -7.869 -1.880 1.00 0.28 C ATOM 735 C GLN A 50 1.630 -7.958 -0.755 1.00 0.29 C ATOM 736 O GLN A 50 2.488 -8.844 -0.749 1.00 0.61 O ATOM 737 CB GLN A 50 -0.667 -8.654 -1.546 1.00 0.45 C ATOM 738 CG GLN A 50 -0.489 -10.165 -1.541 1.00 0.79 C ATOM 739 CD GLN A 50 -0.324 -10.743 -0.147 1.00 1.58 C ATOM 740 OE1 GLN A 50 0.786 -10.860 0.366 1.00 2.23 O ATOM 741 NE2 GLN A 50 -1.430 -11.121 0.469 1.00 1.90 N ATOM 0 H GLN A 50 1.275 -9.372 -3.170 1.00 0.32 H new ATOM 0 HA GLN A 50 0.328 -6.824 -2.004 1.00 0.28 H new ATOM 0 HB2 GLN A 50 -1.028 -8.339 -0.567 1.00 0.45 H new ATOM 0 HB3 GLN A 50 -1.439 -8.393 -2.269 1.00 0.45 H new ATOM 0 HG2 GLN A 50 -1.352 -10.628 -2.019 1.00 0.79 H new ATOM 0 HG3 GLN A 50 0.384 -10.424 -2.140 1.00 0.79 H new ATOM 0 HE21 GLN A 50 -2.334 -11.008 0.010 1.00 1.90 H new ATOM 0 HE22 GLN A 50 -1.380 -11.526 1.404 1.00 1.90 H new ATOM 748 N GLY A 51 1.562 -7.021 0.170 1.00 0.16 N ATOM 749 CA GLY A 51 2.504 -7.001 1.264 1.00 0.14 C ATOM 750 C GLY A 51 2.360 -5.760 2.107 1.00 0.13 C ATOM 751 O GLY A 51 1.288 -5.166 2.155 1.00 0.18 O ATOM 0 H GLY A 51 0.870 -6.272 0.184 1.00 0.16 H new ATOM 0 HA2 GLY A 51 2.355 -7.883 1.887 1.00 0.14 H new ATOM 0 HA3 GLY A 51 3.519 -7.057 0.870 1.00 0.14 H new ATOM 755 N PHE A 52 3.436 -5.353 2.750 1.00 0.09 N ATOM 756 CA PHE A 52 3.392 -4.217 3.651 1.00 0.09 C ATOM 757 C PHE A 52 4.101 -2.993 3.084 1.00 0.10 C ATOM 758 O PHE A 52 5.066 -3.099 2.317 1.00 0.13 O ATOM 759 CB PHE A 52 3.990 -4.584 5.011 1.00 0.11 C ATOM 760 CG PHE A 52 3.053 -5.356 5.902 1.00 0.15 C ATOM 761 CD1 PHE A 52 2.174 -4.685 6.734 1.00 0.27 C ATOM 762 CD2 PHE A 52 3.060 -6.741 5.919 1.00 0.30 C ATOM 763 CE1 PHE A 52 1.321 -5.377 7.570 1.00 0.32 C ATOM 764 CE2 PHE A 52 2.203 -7.438 6.751 1.00 0.34 C ATOM 765 CZ PHE A 52 1.333 -6.753 7.578 1.00 0.30 C ATOM 0 H PHE A 52 4.353 -5.792 2.666 1.00 0.09 H new ATOM 0 HA PHE A 52 2.341 -3.956 3.775 1.00 0.09 H new ATOM 0 HB2 PHE A 52 4.893 -5.174 4.853 1.00 0.11 H new ATOM 0 HB3 PHE A 52 4.292 -3.670 5.523 1.00 0.11 H new ATOM 0 HD1 PHE A 52 2.155 -3.605 6.729 1.00 0.27 H new ATOM 0 HD2 PHE A 52 3.740 -7.281 5.277 1.00 0.30 H new ATOM 0 HE1 PHE A 52 0.645 -4.839 8.217 1.00 0.32 H new ATOM 0 HE2 PHE A 52 2.214 -8.518 6.754 1.00 0.34 H new ATOM 0 HZ PHE A 52 0.664 -7.296 8.229 1.00 0.30 H new ATOM 774 N VAL A 53 3.574 -1.836 3.462 1.00 0.09 N ATOM 775 CA VAL A 53 4.162 -0.540 3.147 1.00 0.10 C ATOM 776 C VAL A 53 4.025 0.379 4.359 1.00 0.09 C ATOM 777 O VAL A 53 3.229 0.096 5.258 1.00 0.12 O ATOM 778 CB VAL A 53 3.468 0.134 1.940 1.00 0.12 C ATOM 779 CG1 VAL A 53 3.705 -0.653 0.663 1.00 0.14 C ATOM 780 CG2 VAL A 53 1.974 0.304 2.201 1.00 0.13 C ATOM 0 H VAL A 53 2.713 -1.770 4.004 1.00 0.09 H new ATOM 0 HA VAL A 53 5.209 -0.705 2.892 1.00 0.10 H new ATOM 0 HB VAL A 53 3.907 1.123 1.810 1.00 0.12 H new ATOM 0 HG11 VAL A 53 3.206 -0.156 -0.169 1.00 0.14 H new ATOM 0 HG12 VAL A 53 4.775 -0.708 0.463 1.00 0.14 H new ATOM 0 HG13 VAL A 53 3.305 -1.660 0.777 1.00 0.14 H new ATOM 0 HG21 VAL A 53 1.506 0.780 1.339 1.00 0.13 H new ATOM 0 HG22 VAL A 53 1.520 -0.673 2.367 1.00 0.13 H new ATOM 0 HG23 VAL A 53 1.827 0.927 3.084 1.00 0.13 H new ATOM 790 N PRO A 54 4.787 1.480 4.419 1.00 0.11 N ATOM 791 CA PRO A 54 4.632 2.465 5.483 1.00 0.11 C ATOM 792 C PRO A 54 3.359 3.286 5.306 1.00 0.12 C ATOM 793 O PRO A 54 3.060 3.752 4.203 1.00 0.12 O ATOM 794 CB PRO A 54 5.858 3.369 5.366 1.00 0.12 C ATOM 795 CG PRO A 54 6.704 2.809 4.265 1.00 0.28 C ATOM 796 CD PRO A 54 5.847 1.848 3.475 1.00 0.18 C ATOM 0 HA PRO A 54 4.554 1.984 6.458 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.563 4.394 5.143 1.00 0.12 H new ATOM 0 HB3 PRO A 54 6.411 3.393 6.305 1.00 0.12 H new ATOM 0 HG2 PRO A 54 7.075 3.608 3.623 1.00 0.28 H new ATOM 0 HG3 PRO A 54 7.576 2.298 4.674 1.00 0.28 H new ATOM 0 HD2 PRO A 54 5.441 2.316 2.578 1.00 0.18 H new ATOM 0 HD3 PRO A 54 6.416 0.977 3.150 1.00 0.18 H new ATOM 801 N ALA A 55 2.621 3.463 6.397 1.00 0.13 N ATOM 802 CA ALA A 55 1.367 4.218 6.377 1.00 0.16 C ATOM 803 C ALA A 55 1.587 5.657 5.925 1.00 0.17 C ATOM 804 O ALA A 55 0.693 6.287 5.368 1.00 0.30 O ATOM 805 CB ALA A 55 0.722 4.200 7.757 1.00 0.20 C ATOM 0 H ALA A 55 2.870 3.092 7.314 1.00 0.13 H new ATOM 0 HA ALA A 55 0.702 3.738 5.659 1.00 0.16 H new ATOM 0 HB1 ALA A 55 -0.210 4.765 7.730 1.00 0.20 H new ATOM 0 HB2 ALA A 55 0.514 3.170 8.048 1.00 0.20 H new ATOM 0 HB3 ALA A 55 1.400 4.652 8.481 1.00 0.20 H new ATOM 811 N ALA A 56 2.792 6.162 6.150 1.00 0.12 N ATOM 812 CA ALA A 56 3.130 7.533 5.798 1.00 0.13 C ATOM 813 C ALA A 56 3.495 7.663 4.320 1.00 0.14 C ATOM 814 O ALA A 56 3.866 8.740 3.859 1.00 0.27 O ATOM 815 CB ALA A 56 4.283 8.018 6.663 1.00 0.14 C ATOM 0 H ALA A 56 3.556 5.638 6.578 1.00 0.12 H new ATOM 0 HA ALA A 56 2.251 8.152 5.978 1.00 0.13 H new ATOM 0 HB1 ALA A 56 4.532 9.045 6.395 1.00 0.14 H new ATOM 0 HB2 ALA A 56 3.993 7.977 7.713 1.00 0.14 H new ATOM 0 HB3 ALA A 56 5.152 7.380 6.502 1.00 0.14 H new ATOM 821 N TYR A 57 3.392 6.567 3.581 1.00 0.10 N ATOM 822 CA TYR A 57 3.763 6.568 2.164 1.00 0.11 C ATOM 823 C TYR A 57 2.541 6.473 1.260 1.00 0.11 C ATOM 824 O TYR A 57 2.609 6.806 0.075 1.00 0.16 O ATOM 825 CB TYR A 57 4.746 5.430 1.851 1.00 0.12 C ATOM 826 CG TYR A 57 6.195 5.793 2.096 1.00 0.16 C ATOM 827 CD1 TYR A 57 6.590 6.429 3.267 1.00 0.22 C ATOM 828 CD2 TYR A 57 7.164 5.516 1.144 1.00 0.19 C ATOM 829 CE1 TYR A 57 7.910 6.771 3.482 1.00 0.29 C ATOM 830 CE2 TYR A 57 8.486 5.858 1.349 1.00 0.26 C ATOM 831 CZ TYR A 57 8.854 6.485 2.520 1.00 0.31 C ATOM 832 OH TYR A 57 10.170 6.830 2.724 1.00 0.39 O ATOM 0 H TYR A 57 3.058 5.669 3.932 1.00 0.10 H new ATOM 0 HA TYR A 57 4.255 7.520 1.963 1.00 0.11 H new ATOM 0 HB2 TYR A 57 4.490 4.563 2.460 1.00 0.12 H new ATOM 0 HB3 TYR A 57 4.626 5.134 0.809 1.00 0.12 H new ATOM 0 HD1 TYR A 57 5.852 6.659 4.021 1.00 0.22 H new ATOM 0 HD2 TYR A 57 6.880 5.024 0.226 1.00 0.19 H new ATOM 0 HE1 TYR A 57 8.201 7.260 4.400 1.00 0.29 H new ATOM 0 HE2 TYR A 57 9.228 5.635 0.596 1.00 0.26 H new ATOM 0 HH TYR A 57 10.704 6.556 1.949 1.00 0.39 H new ATOM 841 N VAL A 58 1.429 6.022 1.814 1.00 0.10 N ATOM 842 CA VAL A 58 0.197 5.915 1.053 1.00 0.09 C ATOM 843 C VAL A 58 -0.885 6.804 1.656 1.00 0.12 C ATOM 844 O VAL A 58 -0.889 7.063 2.857 1.00 0.18 O ATOM 845 CB VAL A 58 -0.306 4.458 0.982 1.00 0.12 C ATOM 846 CG1 VAL A 58 0.722 3.576 0.296 1.00 0.14 C ATOM 847 CG2 VAL A 58 -0.626 3.922 2.368 1.00 0.18 C ATOM 0 H VAL A 58 1.354 5.724 2.787 1.00 0.10 H new ATOM 0 HA VAL A 58 0.414 6.249 0.038 1.00 0.09 H new ATOM 0 HB VAL A 58 -1.225 4.446 0.395 1.00 0.12 H new ATOM 0 HG11 VAL A 58 0.352 2.551 0.254 1.00 0.14 H new ATOM 0 HG12 VAL A 58 0.897 3.941 -0.716 1.00 0.14 H new ATOM 0 HG13 VAL A 58 1.656 3.602 0.857 1.00 0.14 H new ATOM 0 HG21 VAL A 58 -0.978 2.894 2.288 1.00 0.18 H new ATOM 0 HG22 VAL A 58 0.272 3.951 2.986 1.00 0.18 H new ATOM 0 HG23 VAL A 58 -1.401 4.536 2.826 1.00 0.18 H new ATOM 857 N LYS A 59 -1.784 7.286 0.817 1.00 0.10 N ATOM 858 CA LYS A 59 -2.858 8.157 1.273 1.00 0.14 C ATOM 859 C LYS A 59 -4.203 7.469 1.111 1.00 0.13 C ATOM 860 O LYS A 59 -4.404 6.701 0.167 1.00 0.13 O ATOM 861 CB LYS A 59 -2.861 9.463 0.477 1.00 0.20 C ATOM 862 CG LYS A 59 -3.881 10.477 0.968 1.00 0.26 C ATOM 863 CD LYS A 59 -4.055 11.620 -0.017 1.00 0.72 C ATOM 864 CE LYS A 59 -5.026 12.662 0.510 1.00 0.75 C ATOM 865 NZ LYS A 59 -4.450 13.442 1.638 1.00 1.40 N ATOM 0 H LYS A 59 -1.794 7.091 -0.184 1.00 0.10 H new ATOM 0 HA LYS A 59 -2.690 8.378 2.327 1.00 0.14 H new ATOM 0 HB2 LYS A 59 -1.867 9.909 0.524 1.00 0.20 H new ATOM 0 HB3 LYS A 59 -3.061 9.239 -0.571 1.00 0.20 H new ATOM 0 HG2 LYS A 59 -4.840 9.982 1.125 1.00 0.26 H new ATOM 0 HG3 LYS A 59 -3.565 10.873 1.933 1.00 0.26 H new ATOM 0 HD2 LYS A 59 -3.089 12.086 -0.211 1.00 0.72 H new ATOM 0 HD3 LYS A 59 -4.418 11.231 -0.968 1.00 0.72 H new ATOM 0 HE2 LYS A 59 -5.302 13.341 -0.297 1.00 0.75 H new ATOM 0 HE3 LYS A 59 -5.941 12.170 0.840 1.00 0.75 H new ATOM 0 HZ1 LYS A 59 -5.088 14.228 1.878 1.00 1.40 H new ATOM 0 HZ2 LYS A 59 -4.336 12.823 2.466 1.00 1.40 H new ATOM 0 HZ3 LYS A 59 -3.523 13.822 1.360 1.00 1.40 H new ATOM 875 N LYS A 60 -5.120 7.743 2.029 1.00 0.19 N ATOM 876 CA LYS A 60 -6.478 7.238 1.912 1.00 0.26 C ATOM 877 C LYS A 60 -7.180 7.896 0.737 1.00 0.30 C ATOM 878 O LYS A 60 -7.319 9.117 0.695 1.00 0.43 O ATOM 879 CB LYS A 60 -7.302 7.514 3.178 1.00 0.37 C ATOM 880 CG LYS A 60 -6.846 6.773 4.429 1.00 0.58 C ATOM 881 CD LYS A 60 -7.178 5.285 4.369 1.00 0.38 C ATOM 882 CE LYS A 60 -8.634 5.023 3.966 1.00 0.68 C ATOM 883 NZ LYS A 60 -9.604 5.647 4.909 1.00 1.32 N ATOM 0 H LYS A 60 -4.948 8.310 2.859 1.00 0.19 H new ATOM 0 HA LYS A 60 -6.406 6.160 1.765 1.00 0.26 H new ATOM 0 HB2 LYS A 60 -7.277 8.585 3.381 1.00 0.37 H new ATOM 0 HB3 LYS A 60 -8.341 7.251 2.979 1.00 0.37 H new ATOM 0 HG2 LYS A 60 -5.770 6.899 4.552 1.00 0.58 H new ATOM 0 HG3 LYS A 60 -7.321 7.215 5.305 1.00 0.58 H new ATOM 0 HD2 LYS A 60 -6.514 4.796 3.656 1.00 0.38 H new ATOM 0 HD3 LYS A 60 -6.987 4.834 5.343 1.00 0.38 H new ATOM 0 HE2 LYS A 60 -8.806 5.411 2.962 1.00 0.68 H new ATOM 0 HE3 LYS A 60 -8.810 3.948 3.927 1.00 0.68 H new ATOM 0 HZ1 LYS A 60 -10.574 5.442 4.595 1.00 1.32 H new ATOM 0 HZ2 LYS A 60 -9.460 5.259 5.863 1.00 1.32 H new ATOM 0 HZ3 LYS A 60 -9.456 6.676 4.928 1.00 1.32 H new ATOM 893 N LEU A 61 -7.608 7.089 -0.218 1.00 0.26 N ATOM 894 CA LEU A 61 -8.495 7.560 -1.264 1.00 0.31 C ATOM 895 C LEU A 61 -9.930 7.327 -0.813 1.00 0.43 C ATOM 896 O LEU A 61 -10.868 7.305 -1.609 1.00 0.60 O ATOM 897 CB LEU A 61 -8.210 6.838 -2.582 1.00 0.29 C ATOM 898 CG LEU A 61 -6.883 7.194 -3.268 1.00 0.26 C ATOM 899 CD1 LEU A 61 -6.618 6.223 -4.401 1.00 0.32 C ATOM 900 CD2 LEU A 61 -6.919 8.617 -3.803 1.00 0.35 C ATOM 0 H LEU A 61 -7.355 6.104 -0.290 1.00 0.26 H new ATOM 0 HA LEU A 61 -8.333 8.624 -1.439 1.00 0.31 H new ATOM 0 HB2 LEU A 61 -8.224 5.764 -2.396 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -9.024 7.052 -3.275 1.00 0.29 H new ATOM 0 HG LEU A 61 -6.081 7.123 -2.534 1.00 0.26 H new ATOM 0 HD11 LEU A 61 -5.676 6.478 -4.886 1.00 0.32 H new ATOM 0 HD12 LEU A 61 -6.560 5.209 -4.005 1.00 0.32 H new ATOM 0 HD13 LEU A 61 -7.428 6.282 -5.128 1.00 0.32 H new ATOM 0 HD21 LEU A 61 -5.969 8.849 -4.285 1.00 0.35 H new ATOM 0 HD22 LEU A 61 -7.727 8.713 -4.528 1.00 0.35 H new ATOM 0 HD23 LEU A 61 -7.087 9.311 -2.980 1.00 0.35 H new ATOM 911 N ASP A 62 -10.063 7.155 0.493 1.00 0.49 N ATOM 912 CA ASP A 62 -11.337 6.947 1.150 1.00 0.64 C ATOM 913 C ASP A 62 -11.540 8.019 2.207 1.00 0.71 C ATOM 914 O ASP A 62 -10.890 7.931 3.274 1.00 1.41 O ATOM 915 CB ASP A 62 -11.373 5.567 1.803 1.00 0.72 C ATOM 916 CG ASP A 62 -12.563 5.392 2.724 1.00 0.92 C ATOM 917 OD1 ASP A 62 -13.705 5.309 2.216 1.00 1.00 O ATOM 918 OD2 ASP A 62 -12.373 5.348 3.956 1.00 1.11 O ATOM 919 OXT ASP A 62 -12.321 8.957 1.965 1.00 1.24 O ATOM 0 H ASP A 62 -9.271 7.157 1.135 1.00 0.49 H new ATOM 0 HA ASP A 62 -12.135 7.007 0.410 1.00 0.64 H new ATOM 0 HB2 ASP A 62 -11.403 4.802 1.027 1.00 0.72 H new ATOM 0 HB3 ASP A 62 -10.454 5.412 2.368 1.00 0.72 H new