USER MOD reduce.3.24.130724 H: found=0, std=0, add=459, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 385 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 Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 90:sc= 0.286 USER MOD Single : A 16 GLN :FLIP amide:sc= -0.0148 F(o=-0.63,f=-0.015) USER MOD Single : A 18 LYS NZ :NH3+ -116:sc= 0.468 (180deg=0) USER MOD Single : A 19 SER OG : rot 11:sc= 1.22 USER MOD Single : A 24 THR OG1 : rot 180:sc= -1.37! USER MOD Single : A 25 MET CE :methyl -169:sc= 0 (180deg=-0.29) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 153:sc= 1.27 (180deg=1) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -1.06 K(o=-1.1,f=-11!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -43:sc= 0.108 USER MOD Single : A 38 ASN : amide:sc= 0.00594 K(o=0.0059,f=-11!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 144:sc= -1.49 (180deg=-3.19!) USER MOD Single : A 47 ASN : amide:sc= -2.49 X(o=-2.5,f=-2.7) USER MOD Single : A 50 GLN : amide:sc= 0.745 K(o=0.75,f=-2.1) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 148:sc= 0.879 (180deg=-0.181) USER MOD ----------------------------------------------------------------- ATOM 81 N GLU A 7 10.123 4.387 -2.729 1.00 0.56 N ATOM 82 CA GLU A 7 8.985 5.302 -2.538 1.00 0.49 C ATOM 83 C GLU A 7 8.015 4.796 -1.462 1.00 0.37 C ATOM 84 O GLU A 7 7.356 3.769 -1.638 1.00 0.49 O ATOM 85 CB GLU A 7 8.246 5.472 -3.870 1.00 0.62 C ATOM 86 CG GLU A 7 7.238 6.611 -3.886 1.00 1.05 C ATOM 87 CD GLU A 7 7.892 7.978 -3.836 1.00 1.82 C ATOM 88 OE1 GLU A 7 8.763 8.188 -2.963 1.00 2.52 O ATOM 89 OE2 GLU A 7 7.555 8.842 -4.671 1.00 2.28 O ATOM 0 HA GLU A 7 9.375 6.261 -2.198 1.00 0.49 H new ATOM 0 HB2 GLU A 7 8.978 5.640 -4.660 1.00 0.62 H new ATOM 0 HB3 GLU A 7 7.729 4.542 -4.107 1.00 0.62 H new ATOM 0 HG2 GLU A 7 6.629 6.538 -4.787 1.00 1.05 H new ATOM 0 HG3 GLU A 7 6.564 6.505 -3.036 1.00 1.05 H new ATOM 94 N LEU A 8 7.944 5.511 -0.340 1.00 0.29 N ATOM 95 CA LEU A 8 7.136 5.073 0.790 1.00 0.21 C ATOM 96 C LEU A 8 5.866 5.897 0.947 1.00 0.19 C ATOM 97 O LEU A 8 5.770 7.044 0.494 1.00 0.25 O ATOM 98 CB LEU A 8 7.940 5.142 2.089 1.00 0.23 C ATOM 99 CG LEU A 8 9.113 4.165 2.183 1.00 0.28 C ATOM 100 CD1 LEU A 8 9.929 4.407 3.445 1.00 0.37 C ATOM 101 CD2 LEU A 8 8.618 2.728 2.141 1.00 0.28 C ATOM 0 H LEU A 8 8.435 6.393 -0.192 1.00 0.29 H new ATOM 0 HA LEU A 8 6.850 4.041 0.584 1.00 0.21 H new ATOM 0 HB2 LEU A 8 8.322 6.156 2.207 1.00 0.23 H new ATOM 0 HB3 LEU A 8 7.266 4.956 2.925 1.00 0.23 H new ATOM 0 HG LEU A 8 9.760 4.336 1.323 1.00 0.28 H new ATOM 0 HD11 LEU A 8 10.756 3.698 3.485 1.00 0.37 H new ATOM 0 HD12 LEU A 8 10.323 5.423 3.434 1.00 0.37 H new ATOM 0 HD13 LEU A 8 9.294 4.273 4.320 1.00 0.37 H new ATOM 0 HD21 LEU A 8 9.467 2.048 2.209 1.00 0.28 H new ATOM 0 HD22 LEU A 8 7.944 2.551 2.979 1.00 0.28 H new ATOM 0 HD23 LEU A 8 8.088 2.553 1.205 1.00 0.28 H new ATOM 112 N VAL A 9 4.901 5.291 1.613 1.00 0.14 N ATOM 113 CA VAL A 9 3.621 5.916 1.902 1.00 0.13 C ATOM 114 C VAL A 9 3.163 5.567 3.309 1.00 0.12 C ATOM 115 O VAL A 9 3.656 4.618 3.919 1.00 0.14 O ATOM 116 CB VAL A 9 2.516 5.481 0.911 1.00 0.14 C ATOM 117 CG1 VAL A 9 2.615 6.248 -0.390 1.00 0.16 C ATOM 118 CG2 VAL A 9 2.584 3.986 0.643 1.00 0.18 C ATOM 0 H VAL A 9 4.983 4.340 1.973 1.00 0.14 H new ATOM 0 HA VAL A 9 3.775 6.991 1.804 1.00 0.13 H new ATOM 0 HB VAL A 9 1.555 5.709 1.372 1.00 0.14 H new ATOM 0 HG11 VAL A 9 1.825 5.921 -1.066 1.00 0.16 H new ATOM 0 HG12 VAL A 9 2.505 7.314 -0.193 1.00 0.16 H new ATOM 0 HG13 VAL A 9 3.586 6.062 -0.849 1.00 0.16 H new ATOM 0 HG21 VAL A 9 1.797 3.706 -0.057 1.00 0.18 H new ATOM 0 HG22 VAL A 9 3.555 3.737 0.215 1.00 0.18 H new ATOM 0 HG23 VAL A 9 2.449 3.442 1.578 1.00 0.18 H new ATOM 128 N LEU A 10 2.220 6.336 3.810 1.00 0.13 N ATOM 129 CA LEU A 10 1.638 6.092 5.117 1.00 0.14 C ATOM 130 C LEU A 10 0.245 5.520 4.954 1.00 0.12 C ATOM 131 O LEU A 10 -0.536 6.012 4.139 1.00 0.14 O ATOM 132 CB LEU A 10 1.555 7.390 5.919 1.00 0.19 C ATOM 133 CG LEU A 10 0.836 7.275 7.267 1.00 0.25 C ATOM 134 CD1 LEU A 10 1.732 6.612 8.303 1.00 0.57 C ATOM 135 CD2 LEU A 10 0.368 8.644 7.739 1.00 0.59 C ATOM 0 H LEU A 10 1.834 7.147 3.326 1.00 0.13 H new ATOM 0 HA LEU A 10 2.272 5.384 5.651 1.00 0.14 H new ATOM 0 HB2 LEU A 10 2.567 7.756 6.094 1.00 0.19 H new ATOM 0 HB3 LEU A 10 1.045 8.140 5.315 1.00 0.19 H new ATOM 0 HG LEU A 10 -0.043 6.644 7.137 1.00 0.25 H new ATOM 0 HD11 LEU A 10 1.200 6.541 9.252 1.00 0.57 H new ATOM 0 HD12 LEU A 10 2.003 5.612 7.963 1.00 0.57 H new ATOM 0 HD13 LEU A 10 2.635 7.207 8.437 1.00 0.57 H new ATOM 0 HD21 LEU A 10 -0.141 8.544 8.698 1.00 0.59 H new ATOM 0 HD22 LEU A 10 1.228 9.304 7.852 1.00 0.59 H new ATOM 0 HD23 LEU A 10 -0.319 9.066 7.006 1.00 0.59 H new ATOM 146 N ALA A 11 -0.066 4.487 5.717 1.00 0.13 N ATOM 147 CA ALA A 11 -1.408 3.931 5.714 1.00 0.13 C ATOM 148 C ALA A 11 -2.303 4.727 6.656 1.00 0.12 C ATOM 149 O ALA A 11 -2.131 4.679 7.880 1.00 0.15 O ATOM 150 CB ALA A 11 -1.386 2.464 6.119 1.00 0.16 C ATOM 0 H ALA A 11 0.588 4.018 6.343 1.00 0.13 H new ATOM 0 HA ALA A 11 -1.809 3.998 4.702 1.00 0.13 H new ATOM 0 HB1 ALA A 11 -2.402 2.069 6.110 1.00 0.16 H new ATOM 0 HB2 ALA A 11 -0.771 1.902 5.416 1.00 0.16 H new ATOM 0 HB3 ALA A 11 -0.969 2.370 7.122 1.00 0.16 H new ATOM 156 N LEU A 12 -3.236 5.480 6.091 1.00 0.12 N ATOM 157 CA LEU A 12 -4.134 6.309 6.883 1.00 0.14 C ATOM 158 C LEU A 12 -5.168 5.472 7.621 1.00 0.15 C ATOM 159 O LEU A 12 -5.495 5.750 8.774 1.00 0.21 O ATOM 160 CB LEU A 12 -4.848 7.342 6.006 1.00 0.17 C ATOM 161 CG LEU A 12 -4.001 8.545 5.583 1.00 0.22 C ATOM 162 CD1 LEU A 12 -2.892 8.133 4.637 1.00 0.51 C ATOM 163 CD2 LEU A 12 -4.875 9.621 4.948 1.00 0.56 C ATOM 0 H LEU A 12 -3.391 5.534 5.084 1.00 0.12 H new ATOM 0 HA LEU A 12 -3.518 6.827 7.618 1.00 0.14 H new ATOM 0 HB2 LEU A 12 -5.211 6.842 5.108 1.00 0.17 H new ATOM 0 HB3 LEU A 12 -5.723 7.707 6.544 1.00 0.17 H new ATOM 0 HG LEU A 12 -3.539 8.958 6.480 1.00 0.22 H new ATOM 0 HD11 LEU A 12 -2.309 9.010 4.356 1.00 0.51 H new ATOM 0 HD12 LEU A 12 -2.243 7.409 5.130 1.00 0.51 H new ATOM 0 HD13 LEU A 12 -3.324 7.683 3.743 1.00 0.51 H new ATOM 0 HD21 LEU A 12 -4.254 10.467 4.654 1.00 0.56 H new ATOM 0 HD22 LEU A 12 -5.372 9.213 4.068 1.00 0.56 H new ATOM 0 HD23 LEU A 12 -5.624 9.953 5.667 1.00 0.56 H new ATOM 174 N TYR A 13 -5.683 4.446 6.962 1.00 0.13 N ATOM 175 CA TYR A 13 -6.765 3.658 7.532 1.00 0.14 C ATOM 176 C TYR A 13 -6.408 2.181 7.535 1.00 0.16 C ATOM 177 O TYR A 13 -5.449 1.762 6.888 1.00 0.20 O ATOM 178 CB TYR A 13 -8.062 3.883 6.743 1.00 0.15 C ATOM 179 CG TYR A 13 -8.307 5.329 6.397 1.00 0.14 C ATOM 180 CD1 TYR A 13 -8.710 6.231 7.370 1.00 0.19 C ATOM 181 CD2 TYR A 13 -8.164 5.786 5.095 1.00 0.14 C ATOM 182 CE1 TYR A 13 -8.965 7.550 7.061 1.00 0.22 C ATOM 183 CE2 TYR A 13 -8.411 7.104 4.775 1.00 0.16 C ATOM 184 CZ TYR A 13 -8.710 8.001 5.764 1.00 0.20 C ATOM 185 OH TYR A 13 -9.078 9.292 5.435 1.00 0.25 O ATOM 0 H TYR A 13 -5.373 4.141 6.039 1.00 0.13 H new ATOM 0 HA TYR A 13 -6.917 3.981 8.562 1.00 0.14 H new ATOM 0 HB2 TYR A 13 -8.026 3.298 5.824 1.00 0.15 H new ATOM 0 HB3 TYR A 13 -8.903 3.509 7.326 1.00 0.15 H new ATOM 0 HD1 TYR A 13 -8.826 5.894 8.389 1.00 0.19 H new ATOM 0 HD2 TYR A 13 -7.855 5.099 4.321 1.00 0.14 H new ATOM 0 HE1 TYR A 13 -9.356 8.224 7.810 1.00 0.22 H new ATOM 0 HE2 TYR A 13 -8.369 7.428 3.746 1.00 0.16 H new ATOM 0 HH TYR A 13 -8.840 9.472 4.501 1.00 0.25 H new ATOM 194 N ASP A 14 -7.183 1.403 8.273 1.00 0.17 N ATOM 195 CA ASP A 14 -6.971 -0.033 8.363 1.00 0.21 C ATOM 196 C ASP A 14 -7.745 -0.724 7.253 1.00 0.22 C ATOM 197 O ASP A 14 -8.976 -0.657 7.215 1.00 0.38 O ATOM 198 CB ASP A 14 -7.446 -0.552 9.720 1.00 0.30 C ATOM 199 CG ASP A 14 -6.911 -1.931 10.047 1.00 1.23 C ATOM 200 OD1 ASP A 14 -7.434 -2.924 9.505 1.00 1.78 O ATOM 201 OD2 ASP A 14 -5.979 -2.020 10.875 1.00 1.92 O ATOM 0 H ASP A 14 -7.971 1.745 8.823 1.00 0.17 H new ATOM 0 HA ASP A 14 -5.907 -0.246 8.258 1.00 0.21 H new ATOM 0 HB2 ASP A 14 -7.136 0.146 10.498 1.00 0.30 H new ATOM 0 HB3 ASP A 14 -8.536 -0.579 9.731 1.00 0.30 H new ATOM 205 N TYR A 15 -7.035 -1.372 6.352 1.00 0.22 N ATOM 206 CA TYR A 15 -7.670 -1.980 5.196 1.00 0.20 C ATOM 207 C TYR A 15 -7.472 -3.489 5.194 1.00 0.22 C ATOM 208 O TYR A 15 -6.384 -3.985 5.485 1.00 0.29 O ATOM 209 CB TYR A 15 -7.124 -1.380 3.896 1.00 0.23 C ATOM 210 CG TYR A 15 -7.712 -2.020 2.658 1.00 0.20 C ATOM 211 CD1 TYR A 15 -9.059 -1.873 2.347 1.00 0.23 C ATOM 212 CD2 TYR A 15 -6.916 -2.759 1.793 1.00 0.23 C ATOM 213 CE1 TYR A 15 -9.594 -2.448 1.209 1.00 0.29 C ATOM 214 CE2 TYR A 15 -7.441 -3.332 0.654 1.00 0.27 C ATOM 215 CZ TYR A 15 -8.809 -3.215 0.399 1.00 0.29 C ATOM 216 OH TYR A 15 -9.308 -3.749 -0.770 1.00 0.37 O ATOM 0 H TYR A 15 -6.023 -1.492 6.395 1.00 0.22 H new ATOM 0 HA TYR A 15 -8.738 -1.770 5.258 1.00 0.20 H new ATOM 0 HB2 TYR A 15 -7.333 -0.310 3.880 1.00 0.23 H new ATOM 0 HB3 TYR A 15 -6.040 -1.493 3.877 1.00 0.23 H new ATOM 0 HD1 TYR A 15 -9.697 -1.301 3.004 1.00 0.23 H new ATOM 0 HD2 TYR A 15 -5.867 -2.887 2.016 1.00 0.23 H new ATOM 0 HE1 TYR A 15 -10.633 -2.290 0.961 1.00 0.29 H new ATOM 0 HE2 TYR A 15 -6.801 -3.865 -0.033 1.00 0.27 H new ATOM 0 HH TYR A 15 -9.161 -3.119 -1.506 1.00 0.37 H new ATOM 225 N GLN A 16 -8.526 -4.207 4.845 1.00 0.21 N ATOM 226 CA GLN A 16 -8.483 -5.657 4.778 1.00 0.27 C ATOM 227 C GLN A 16 -8.580 -6.084 3.321 1.00 0.25 C ATOM 228 O GLN A 16 -9.417 -5.568 2.580 1.00 0.27 O ATOM 229 CB GLN A 16 -9.639 -6.263 5.581 1.00 0.40 C ATOM 230 CG GLN A 16 -9.567 -7.776 5.716 1.00 0.73 C ATOM 231 CD GLN A 16 -8.961 -8.230 7.033 1.00 0.69 C ATOM 232 OE1 GLN A 16 -8.099 -7.418 7.619 1.00 1.44 O flip ATOM 233 NE2 GLN A 16 -9.279 -9.308 7.529 1.00 1.35 N flip ATOM 0 H GLN A 16 -9.431 -3.804 4.601 1.00 0.21 H new ATOM 0 HA GLN A 16 -7.546 -6.013 5.206 1.00 0.27 H new ATOM 0 HB2 GLN A 16 -9.649 -5.819 6.576 1.00 0.40 H new ATOM 0 HB3 GLN A 16 -10.581 -5.995 5.103 1.00 0.40 H new ATOM 0 HG2 GLN A 16 -10.571 -8.191 5.623 1.00 0.73 H new ATOM 0 HG3 GLN A 16 -8.977 -8.180 4.893 1.00 0.73 H new ATOM 0 HE21 GLN A 16 -9.948 -9.912 7.051 1.00 1.35 H new ATOM 0 HE22 GLN A 16 -8.874 -9.599 8.419 1.00 1.35 H new ATOM 240 N GLU A 17 -7.718 -6.998 2.901 1.00 0.24 N ATOM 241 CA GLU A 17 -7.740 -7.465 1.522 1.00 0.25 C ATOM 242 C GLU A 17 -9.047 -8.194 1.210 1.00 0.30 C ATOM 243 O GLU A 17 -9.689 -8.748 2.101 1.00 0.36 O ATOM 244 CB GLU A 17 -6.518 -8.350 1.220 1.00 0.28 C ATOM 245 CG GLU A 17 -6.262 -9.482 2.221 1.00 0.35 C ATOM 246 CD GLU A 17 -7.294 -10.590 2.170 1.00 0.73 C ATOM 247 OE1 GLU A 17 -7.566 -11.109 1.068 1.00 0.86 O ATOM 248 OE2 GLU A 17 -7.811 -10.975 3.240 1.00 1.23 O ATOM 0 H GLU A 17 -7.002 -7.427 3.487 1.00 0.24 H new ATOM 0 HA GLU A 17 -7.686 -6.593 0.870 1.00 0.25 H new ATOM 0 HB2 GLU A 17 -6.643 -8.786 0.229 1.00 0.28 H new ATOM 0 HB3 GLU A 17 -5.632 -7.716 1.180 1.00 0.28 H new ATOM 0 HG2 GLU A 17 -5.277 -9.907 2.030 1.00 0.35 H new ATOM 0 HG3 GLU A 17 -6.240 -9.065 3.228 1.00 0.35 H new ATOM 253 N LYS A 18 -9.448 -8.159 -0.050 1.00 0.41 N ATOM 254 CA LYS A 18 -10.667 -8.825 -0.479 1.00 0.51 C ATOM 255 C LYS A 18 -10.315 -10.095 -1.240 1.00 0.55 C ATOM 256 O LYS A 18 -10.898 -11.156 -1.019 1.00 0.68 O ATOM 257 CB LYS A 18 -11.500 -7.895 -1.364 1.00 0.64 C ATOM 258 CG LYS A 18 -11.844 -6.565 -0.704 1.00 0.96 C ATOM 259 CD LYS A 18 -12.498 -5.613 -1.690 1.00 1.03 C ATOM 260 CE LYS A 18 -11.579 -5.328 -2.870 1.00 1.00 C ATOM 261 NZ LYS A 18 -12.192 -4.401 -3.855 1.00 1.48 N ATOM 0 H LYS A 18 -8.946 -7.676 -0.795 1.00 0.41 H new ATOM 0 HA LYS A 18 -11.257 -9.085 0.400 1.00 0.51 H new ATOM 0 HB2 LYS A 18 -10.954 -7.702 -2.287 1.00 0.64 H new ATOM 0 HB3 LYS A 18 -12.424 -8.403 -1.641 1.00 0.64 H new ATOM 0 HG2 LYS A 18 -12.514 -6.737 0.138 1.00 0.96 H new ATOM 0 HG3 LYS A 18 -10.938 -6.111 -0.303 1.00 0.96 H new ATOM 0 HD2 LYS A 18 -13.433 -6.043 -2.049 1.00 1.03 H new ATOM 0 HD3 LYS A 18 -12.749 -4.679 -1.187 1.00 1.03 H new ATOM 0 HE2 LYS A 18 -10.645 -4.900 -2.505 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -11.327 -6.266 -3.366 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -12.324 -4.895 -4.761 1.00 1.48 H new ATOM 0 HZ2 LYS A 18 -13.114 -4.077 -3.499 1.00 1.48 H new ATOM 0 HZ3 LYS A 18 -11.568 -3.581 -3.996 1.00 1.48 H new ATOM 271 N SER A 19 -9.341 -9.971 -2.130 1.00 0.60 N ATOM 272 CA SER A 19 -8.865 -11.085 -2.923 1.00 0.70 C ATOM 273 C SER A 19 -7.337 -11.054 -2.971 1.00 0.63 C ATOM 274 O SER A 19 -6.734 -10.091 -2.495 1.00 0.52 O ATOM 275 CB SER A 19 -9.489 -11.013 -4.322 1.00 0.85 C ATOM 276 OG SER A 19 -9.338 -9.727 -4.899 1.00 1.32 O ATOM 0 H SER A 19 -8.860 -9.092 -2.320 1.00 0.60 H new ATOM 0 HA SER A 19 -9.164 -12.033 -2.475 1.00 0.70 H new ATOM 0 HB2 SER A 19 -9.023 -11.758 -4.967 1.00 0.85 H new ATOM 0 HB3 SER A 19 -10.548 -11.262 -4.261 1.00 0.85 H new ATOM 0 HG SER A 19 -8.714 -9.198 -4.360 1.00 1.32 H new ATOM 281 N PRO A 20 -6.686 -12.100 -3.523 1.00 0.75 N ATOM 282 CA PRO A 20 -5.216 -12.191 -3.586 1.00 0.76 C ATOM 283 C PRO A 20 -4.544 -10.956 -4.191 1.00 0.63 C ATOM 284 O PRO A 20 -3.362 -10.706 -3.948 1.00 0.67 O ATOM 285 CB PRO A 20 -4.992 -13.411 -4.479 1.00 0.95 C ATOM 286 CG PRO A 20 -6.175 -14.266 -4.218 1.00 1.06 C ATOM 287 CD PRO A 20 -7.318 -13.304 -4.103 1.00 0.94 C ATOM 0 HA PRO A 20 -4.779 -12.266 -2.590 1.00 0.76 H new ATOM 0 HB2 PRO A 20 -4.926 -13.130 -5.530 1.00 0.95 H new ATOM 0 HB3 PRO A 20 -4.064 -13.925 -4.228 1.00 0.95 H new ATOM 0 HG2 PRO A 20 -6.336 -14.978 -5.027 1.00 1.06 H new ATOM 0 HG3 PRO A 20 -6.051 -14.846 -3.303 1.00 1.06 H new ATOM 0 HD2 PRO A 20 -7.768 -13.095 -5.073 1.00 0.94 H new ATOM 0 HD3 PRO A 20 -8.109 -13.693 -3.462 1.00 0.94 H new ATOM 292 N ALA A 21 -5.293 -10.179 -4.964 1.00 0.54 N ATOM 293 CA ALA A 21 -4.741 -8.989 -5.603 1.00 0.43 C ATOM 294 C ALA A 21 -4.503 -7.879 -4.585 1.00 0.29 C ATOM 295 O ALA A 21 -3.600 -7.066 -4.751 1.00 0.25 O ATOM 296 CB ALA A 21 -5.646 -8.494 -6.718 1.00 0.47 C ATOM 0 H ALA A 21 -6.279 -10.349 -5.163 1.00 0.54 H new ATOM 0 HA ALA A 21 -3.782 -9.268 -6.039 1.00 0.43 H new ATOM 0 HB1 ALA A 21 -5.208 -7.607 -7.175 1.00 0.47 H new ATOM 0 HB2 ALA A 21 -5.755 -9.274 -7.472 1.00 0.47 H new ATOM 0 HB3 ALA A 21 -6.625 -8.246 -6.309 1.00 0.47 H new ATOM 302 N GLU A 22 -5.306 -7.856 -3.531 1.00 0.28 N ATOM 303 CA GLU A 22 -5.167 -6.846 -2.490 1.00 0.22 C ATOM 304 C GLU A 22 -4.350 -7.398 -1.329 1.00 0.20 C ATOM 305 O GLU A 22 -4.197 -8.613 -1.193 1.00 0.25 O ATOM 306 CB GLU A 22 -6.539 -6.380 -1.968 1.00 0.26 C ATOM 307 CG GLU A 22 -7.417 -5.689 -3.004 1.00 0.35 C ATOM 308 CD GLU A 22 -8.079 -6.655 -3.960 1.00 0.92 C ATOM 309 OE1 GLU A 22 -8.629 -7.677 -3.493 1.00 1.41 O ATOM 310 OE2 GLU A 22 -8.032 -6.406 -5.184 1.00 1.28 O ATOM 0 H GLU A 22 -6.060 -8.524 -3.373 1.00 0.28 H new ATOM 0 HA GLU A 22 -4.655 -5.990 -2.930 1.00 0.22 H new ATOM 0 HB2 GLU A 22 -7.075 -7.244 -1.576 1.00 0.26 H new ATOM 0 HB3 GLU A 22 -6.381 -5.697 -1.133 1.00 0.26 H new ATOM 0 HG2 GLU A 22 -8.186 -5.110 -2.492 1.00 0.35 H new ATOM 0 HG3 GLU A 22 -6.811 -4.983 -3.572 1.00 0.35 H new ATOM 315 N VAL A 23 -3.815 -6.508 -0.506 1.00 0.16 N ATOM 316 CA VAL A 23 -3.138 -6.910 0.720 1.00 0.17 C ATOM 317 C VAL A 23 -3.713 -6.167 1.914 1.00 0.16 C ATOM 318 O VAL A 23 -4.313 -5.099 1.765 1.00 0.21 O ATOM 319 CB VAL A 23 -1.610 -6.672 0.672 1.00 0.20 C ATOM 320 CG1 VAL A 23 -0.934 -7.691 -0.228 1.00 0.23 C ATOM 321 CG2 VAL A 23 -1.293 -5.251 0.225 1.00 0.20 C ATOM 0 H VAL A 23 -3.836 -5.501 -0.665 1.00 0.16 H new ATOM 0 HA VAL A 23 -3.307 -7.982 0.821 1.00 0.17 H new ATOM 0 HB VAL A 23 -1.216 -6.799 1.680 1.00 0.20 H new ATOM 0 HG11 VAL A 23 0.140 -7.504 -0.247 1.00 0.23 H new ATOM 0 HG12 VAL A 23 -1.121 -8.695 0.154 1.00 0.23 H new ATOM 0 HG13 VAL A 23 -1.334 -7.607 -1.238 1.00 0.23 H new ATOM 0 HG21 VAL A 23 -0.212 -5.110 0.200 1.00 0.20 H new ATOM 0 HG22 VAL A 23 -1.704 -5.082 -0.770 1.00 0.20 H new ATOM 0 HG23 VAL A 23 -1.735 -4.542 0.925 1.00 0.20 H new ATOM 331 N THR A 24 -3.539 -6.739 3.088 1.00 0.18 N ATOM 332 CA THR A 24 -4.023 -6.127 4.307 1.00 0.20 C ATOM 333 C THR A 24 -2.944 -5.256 4.936 1.00 0.25 C ATOM 334 O THR A 24 -1.804 -5.688 5.118 1.00 0.36 O ATOM 335 CB THR A 24 -4.498 -7.194 5.313 1.00 0.26 C ATOM 336 OG1 THR A 24 -5.668 -7.844 4.800 1.00 0.31 O ATOM 337 CG2 THR A 24 -4.808 -6.580 6.672 1.00 0.29 C ATOM 0 H THR A 24 -3.063 -7.631 3.223 1.00 0.18 H new ATOM 0 HA THR A 24 -4.875 -5.498 4.048 1.00 0.20 H new ATOM 0 HB THR A 24 -3.695 -7.919 5.447 1.00 0.26 H new ATOM 0 HG1 THR A 24 -5.971 -8.524 5.438 1.00 0.31 H new ATOM 0 HG21 THR A 24 -5.140 -7.360 7.357 1.00 0.29 H new ATOM 0 HG22 THR A 24 -3.911 -6.106 7.070 1.00 0.29 H new ATOM 0 HG23 THR A 24 -5.595 -5.834 6.563 1.00 0.29 H new ATOM 345 N MET A 25 -3.311 -4.026 5.249 1.00 0.24 N ATOM 346 CA MET A 25 -2.408 -3.094 5.898 1.00 0.28 C ATOM 347 C MET A 25 -3.148 -2.388 7.021 1.00 0.21 C ATOM 348 O MET A 25 -4.361 -2.177 6.935 1.00 0.28 O ATOM 349 CB MET A 25 -1.862 -2.069 4.898 1.00 0.37 C ATOM 350 CG MET A 25 -2.924 -1.138 4.327 1.00 0.38 C ATOM 351 SD MET A 25 -2.217 0.149 3.275 1.00 0.60 S ATOM 352 CE MET A 25 -3.651 1.173 2.943 1.00 1.10 C ATOM 0 H MET A 25 -4.239 -3.647 5.061 1.00 0.24 H new ATOM 0 HA MET A 25 -1.561 -3.647 6.304 1.00 0.28 H new ATOM 0 HB2 MET A 25 -1.094 -1.471 5.388 1.00 0.37 H new ATOM 0 HB3 MET A 25 -1.378 -2.599 4.078 1.00 0.37 H new ATOM 0 HG2 MET A 25 -3.642 -1.721 3.751 1.00 0.38 H new ATOM 0 HG3 MET A 25 -3.474 -0.673 5.145 1.00 0.38 H new ATOM 0 HE1 MET A 25 -3.413 1.888 2.155 1.00 1.10 H new ATOM 0 HE2 MET A 25 -4.481 0.544 2.623 1.00 1.10 H new ATOM 0 HE3 MET A 25 -3.932 1.711 3.849 1.00 1.10 H new ATOM 360 N LYS A 26 -2.436 -2.019 8.071 1.00 0.24 N ATOM 361 CA LYS A 26 -3.069 -1.361 9.202 1.00 0.24 C ATOM 362 C LYS A 26 -2.677 0.103 9.219 1.00 0.14 C ATOM 363 O LYS A 26 -1.598 0.468 8.758 1.00 0.17 O ATOM 364 CB LYS A 26 -2.699 -2.020 10.550 1.00 0.42 C ATOM 365 CG LYS A 26 -3.097 -3.489 10.675 1.00 0.72 C ATOM 366 CD LYS A 26 -2.013 -4.432 10.166 1.00 0.82 C ATOM 367 CE LYS A 26 -0.721 -4.277 10.952 1.00 1.86 C ATOM 368 NZ LYS A 26 0.372 -5.114 10.396 1.00 2.97 N ATOM 0 H LYS A 26 -1.430 -2.161 8.165 1.00 0.24 H new ATOM 0 HA LYS A 26 -4.148 -1.461 9.080 1.00 0.24 H new ATOM 0 HB2 LYS A 26 -1.622 -1.936 10.696 1.00 0.42 H new ATOM 0 HB3 LYS A 26 -3.174 -1.460 11.355 1.00 0.42 H new ATOM 0 HG2 LYS A 26 -3.311 -3.717 11.719 1.00 0.72 H new ATOM 0 HG3 LYS A 26 -4.017 -3.662 10.116 1.00 0.72 H new ATOM 0 HD2 LYS A 26 -2.362 -5.462 10.239 1.00 0.82 H new ATOM 0 HD3 LYS A 26 -1.824 -4.234 9.111 1.00 0.82 H new ATOM 0 HE2 LYS A 26 -0.416 -3.231 10.945 1.00 1.86 H new ATOM 0 HE3 LYS A 26 -0.894 -4.552 11.993 1.00 1.86 H new ATOM 0 HZ1 LYS A 26 1.235 -4.979 10.961 1.00 2.97 H new ATOM 0 HZ2 LYS A 26 0.092 -6.115 10.426 1.00 2.97 H new ATOM 0 HZ3 LYS A 26 0.556 -4.835 9.411 1.00 2.97 H new ATOM 378 N LYS A 27 -3.560 0.943 9.722 1.00 0.17 N ATOM 379 CA LYS A 27 -3.259 2.357 9.854 1.00 0.21 C ATOM 380 C LYS A 27 -2.034 2.550 10.742 1.00 0.18 C ATOM 381 O LYS A 27 -1.847 1.836 11.733 1.00 0.24 O ATOM 382 CB LYS A 27 -4.445 3.147 10.416 1.00 0.34 C ATOM 383 CG LYS A 27 -4.818 2.740 11.821 1.00 0.76 C ATOM 384 CD LYS A 27 -5.465 1.375 11.825 1.00 1.95 C ATOM 385 CE LYS A 27 -5.353 0.695 13.175 1.00 2.75 C ATOM 386 NZ LYS A 27 -6.008 -0.641 13.181 1.00 3.98 N ATOM 0 H LYS A 27 -4.489 0.673 10.045 1.00 0.17 H new ATOM 0 HA LYS A 27 -3.051 2.743 8.856 1.00 0.21 H new ATOM 0 HB2 LYS A 27 -4.204 4.210 10.404 1.00 0.34 H new ATOM 0 HB3 LYS A 27 -5.307 3.009 9.764 1.00 0.34 H new ATOM 0 HG2 LYS A 27 -3.928 2.728 12.450 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -5.501 3.474 12.249 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -6.516 1.472 11.554 1.00 1.95 H new ATOM 0 HD3 LYS A 27 -4.997 0.750 11.065 1.00 1.95 H new ATOM 0 HE2 LYS A 27 -4.301 0.585 13.439 1.00 2.75 H new ATOM 0 HE3 LYS A 27 -5.809 1.326 13.938 1.00 2.75 H new ATOM 0 HZ1 LYS A 27 -5.553 -1.247 13.893 1.00 3.98 H new ATOM 0 HZ2 LYS A 27 -7.016 -0.532 13.412 1.00 3.98 H new ATOM 0 HZ3 LYS A 27 -5.913 -1.079 12.242 1.00 3.98 H new ATOM 396 N GLY A 28 -1.197 3.498 10.371 1.00 0.21 N ATOM 397 CA GLY A 28 0.030 3.738 11.102 1.00 0.26 C ATOM 398 C GLY A 28 1.188 2.917 10.571 1.00 0.25 C ATOM 399 O GLY A 28 2.296 2.976 11.104 1.00 0.40 O ATOM 0 H GLY A 28 -1.344 4.113 9.570 1.00 0.21 H new ATOM 0 HA2 GLY A 28 0.283 4.797 11.045 1.00 0.26 H new ATOM 0 HA3 GLY A 28 -0.126 3.503 12.155 1.00 0.26 H new ATOM 403 N ASP A 29 0.931 2.142 9.529 1.00 0.23 N ATOM 404 CA ASP A 29 1.969 1.344 8.898 1.00 0.24 C ATOM 405 C ASP A 29 2.592 2.123 7.759 1.00 0.20 C ATOM 406 O ASP A 29 1.936 2.968 7.142 1.00 0.20 O ATOM 407 CB ASP A 29 1.417 0.022 8.349 1.00 0.29 C ATOM 408 CG ASP A 29 1.063 -0.985 9.426 1.00 0.66 C ATOM 409 OD1 ASP A 29 1.454 -0.768 10.593 1.00 1.08 O ATOM 410 OD2 ASP A 29 0.375 -1.985 9.121 1.00 1.39 O ATOM 0 H ASP A 29 0.009 2.049 9.102 1.00 0.23 H new ATOM 0 HA ASP A 29 2.715 1.117 9.659 1.00 0.24 H new ATOM 0 HB2 ASP A 29 0.529 0.229 7.752 1.00 0.29 H new ATOM 0 HB3 ASP A 29 2.155 -0.420 7.680 1.00 0.29 H new ATOM 414 N ILE A 30 3.851 1.849 7.487 1.00 0.22 N ATOM 415 CA ILE A 30 4.535 2.475 6.374 1.00 0.20 C ATOM 416 C ILE A 30 4.611 1.491 5.214 1.00 0.21 C ATOM 417 O ILE A 30 5.247 0.440 5.311 1.00 0.28 O ATOM 418 CB ILE A 30 5.957 2.978 6.761 1.00 0.27 C ATOM 419 CG1 ILE A 30 5.896 4.259 7.620 1.00 0.31 C ATOM 420 CG2 ILE A 30 6.794 3.238 5.515 1.00 0.32 C ATOM 421 CD1 ILE A 30 5.163 4.111 8.940 1.00 0.28 C ATOM 0 H ILE A 30 4.423 1.196 8.022 1.00 0.22 H new ATOM 0 HA ILE A 30 3.963 3.354 6.077 1.00 0.20 H new ATOM 0 HB ILE A 30 6.425 2.191 7.353 1.00 0.27 H new ATOM 0 HG12 ILE A 30 6.914 4.592 7.822 1.00 0.31 H new ATOM 0 HG13 ILE A 30 5.413 5.045 7.040 1.00 0.31 H new ATOM 0 HG21 ILE A 30 7.784 3.589 5.808 1.00 0.32 H new ATOM 0 HG22 ILE A 30 6.891 2.315 4.943 1.00 0.32 H new ATOM 0 HG23 ILE A 30 6.307 3.996 4.902 1.00 0.32 H new ATOM 0 HD11 ILE A 30 5.174 5.063 9.471 1.00 0.28 H new ATOM 0 HD12 ILE A 30 4.132 3.812 8.752 1.00 0.28 H new ATOM 0 HD13 ILE A 30 5.656 3.352 9.547 1.00 0.28 H new ATOM 432 N LEU A 31 3.928 1.821 4.137 1.00 0.18 N ATOM 433 CA LEU A 31 3.863 0.957 2.972 1.00 0.25 C ATOM 434 C LEU A 31 4.860 1.413 1.920 1.00 0.17 C ATOM 435 O LEU A 31 5.251 2.576 1.889 1.00 0.17 O ATOM 436 CB LEU A 31 2.445 0.956 2.383 1.00 0.40 C ATOM 437 CG LEU A 31 1.460 -0.059 2.984 1.00 0.30 C ATOM 438 CD1 LEU A 31 1.823 -1.468 2.565 1.00 0.54 C ATOM 439 CD2 LEU A 31 1.410 0.050 4.503 1.00 0.38 C ATOM 0 H LEU A 31 3.404 2.691 4.043 1.00 0.18 H new ATOM 0 HA LEU A 31 4.115 -0.057 3.282 1.00 0.25 H new ATOM 0 HB2 LEU A 31 2.024 1.954 2.503 1.00 0.40 H new ATOM 0 HB3 LEU A 31 2.519 0.768 1.312 1.00 0.40 H new ATOM 0 HG LEU A 31 0.467 0.173 2.599 1.00 0.30 H new ATOM 0 HD11 LEU A 31 1.114 -2.171 3.001 1.00 0.54 H new ATOM 0 HD12 LEU A 31 1.789 -1.545 1.478 1.00 0.54 H new ATOM 0 HD13 LEU A 31 2.828 -1.704 2.914 1.00 0.54 H new ATOM 0 HD21 LEU A 31 0.704 -0.681 4.897 1.00 0.38 H new ATOM 0 HD22 LEU A 31 2.401 -0.143 4.914 1.00 0.38 H new ATOM 0 HD23 LEU A 31 1.089 1.053 4.785 1.00 0.38 H new ATOM 450 N THR A 32 5.281 0.494 1.075 1.00 0.18 N ATOM 451 CA THR A 32 6.159 0.823 -0.028 1.00 0.17 C ATOM 452 C THR A 32 5.373 0.821 -1.332 1.00 0.15 C ATOM 453 O THR A 32 4.649 -0.126 -1.614 1.00 0.23 O ATOM 454 CB THR A 32 7.316 -0.185 -0.122 1.00 0.24 C ATOM 455 OG1 THR A 32 7.987 -0.270 1.140 1.00 0.37 O ATOM 456 CG2 THR A 32 8.304 0.226 -1.199 1.00 0.27 C ATOM 0 H THR A 32 5.027 -0.492 1.132 1.00 0.18 H new ATOM 0 HA THR A 32 6.574 1.815 0.147 1.00 0.17 H new ATOM 0 HB THR A 32 6.904 -1.159 -0.384 1.00 0.24 H new ATOM 0 HG1 THR A 32 8.723 -0.915 1.077 1.00 0.37 H new ATOM 0 HG21 THR A 32 9.114 -0.502 -1.247 1.00 0.27 H new ATOM 0 HG22 THR A 32 7.796 0.267 -2.162 1.00 0.27 H new ATOM 0 HG23 THR A 32 8.713 1.208 -0.962 1.00 0.27 H new ATOM 464 N LEU A 33 5.499 1.876 -2.113 1.00 0.15 N ATOM 465 CA LEU A 33 4.787 1.965 -3.373 1.00 0.17 C ATOM 466 C LEU A 33 5.490 1.179 -4.462 1.00 0.18 C ATOM 467 O LEU A 33 6.715 1.204 -4.579 1.00 0.26 O ATOM 468 CB LEU A 33 4.621 3.415 -3.809 1.00 0.22 C ATOM 469 CG LEU A 33 3.305 4.061 -3.392 1.00 0.16 C ATOM 470 CD1 LEU A 33 3.285 5.519 -3.800 1.00 0.23 C ATOM 471 CD2 LEU A 33 2.127 3.323 -4.012 1.00 0.23 C ATOM 0 H LEU A 33 6.086 2.682 -1.898 1.00 0.15 H new ATOM 0 HA LEU A 33 3.800 1.531 -3.215 1.00 0.17 H new ATOM 0 HB2 LEU A 33 5.443 4.000 -3.397 1.00 0.22 H new ATOM 0 HB3 LEU A 33 4.706 3.465 -4.894 1.00 0.22 H new ATOM 0 HG LEU A 33 3.218 3.999 -2.307 1.00 0.16 H new ATOM 0 HD11 LEU A 33 2.340 5.969 -3.496 1.00 0.23 H new ATOM 0 HD12 LEU A 33 4.109 6.044 -3.316 1.00 0.23 H new ATOM 0 HD13 LEU A 33 3.392 5.596 -4.882 1.00 0.23 H new ATOM 0 HD21 LEU A 33 1.196 3.799 -3.703 1.00 0.23 H new ATOM 0 HD22 LEU A 33 2.208 3.356 -5.098 1.00 0.23 H new ATOM 0 HD23 LEU A 33 2.132 2.285 -3.679 1.00 0.23 H new ATOM 482 N LEU A 34 4.696 0.470 -5.245 1.00 0.17 N ATOM 483 CA LEU A 34 5.207 -0.307 -6.355 1.00 0.18 C ATOM 484 C LEU A 34 4.595 0.195 -7.656 1.00 0.21 C ATOM 485 O LEU A 34 5.298 0.490 -8.620 1.00 0.27 O ATOM 486 CB LEU A 34 4.860 -1.782 -6.172 1.00 0.18 C ATOM 487 CG LEU A 34 5.257 -2.406 -4.838 1.00 0.18 C ATOM 488 CD1 LEU A 34 4.798 -3.854 -4.795 1.00 0.20 C ATOM 489 CD2 LEU A 34 6.760 -2.301 -4.611 1.00 0.20 C ATOM 0 H LEU A 34 3.684 0.418 -5.128 1.00 0.17 H new ATOM 0 HA LEU A 34 6.291 -0.196 -6.390 1.00 0.18 H new ATOM 0 HB2 LEU A 34 3.784 -1.899 -6.298 1.00 0.18 H new ATOM 0 HB3 LEU A 34 5.338 -2.348 -6.971 1.00 0.18 H new ATOM 0 HG LEU A 34 4.767 -1.858 -4.033 1.00 0.18 H new ATOM 0 HD11 LEU A 34 5.083 -4.298 -3.841 1.00 0.20 H new ATOM 0 HD12 LEU A 34 3.714 -3.896 -4.906 1.00 0.20 H new ATOM 0 HD13 LEU A 34 5.267 -4.409 -5.608 1.00 0.20 H new ATOM 0 HD21 LEU A 34 7.016 -2.753 -3.653 1.00 0.20 H new ATOM 0 HD22 LEU A 34 7.286 -2.823 -5.411 1.00 0.20 H new ATOM 0 HD23 LEU A 34 7.055 -1.252 -4.607 1.00 0.20 H new ATOM 500 N ASN A 35 3.269 0.289 -7.667 1.00 0.24 N ATOM 501 CA ASN A 35 2.539 0.756 -8.836 1.00 0.27 C ATOM 502 C ASN A 35 1.497 1.775 -8.405 1.00 0.22 C ATOM 503 O ASN A 35 0.551 1.433 -7.697 1.00 0.25 O ATOM 504 CB ASN A 35 1.847 -0.410 -9.553 1.00 0.35 C ATOM 505 CG ASN A 35 1.339 -0.022 -10.931 1.00 0.41 C ATOM 506 OD1 ASN A 35 1.025 1.139 -11.188 1.00 0.53 O ATOM 507 ND2 ASN A 35 1.249 -0.991 -11.825 1.00 0.82 N ATOM 0 H ASN A 35 2.677 0.046 -6.873 1.00 0.24 H new ATOM 0 HA ASN A 35 3.247 1.214 -9.527 1.00 0.27 H new ATOM 0 HB2 ASN A 35 2.546 -1.241 -9.647 1.00 0.35 H new ATOM 0 HB3 ASN A 35 1.012 -0.762 -8.947 1.00 0.35 H new ATOM 0 HD21 ASN A 35 0.910 -0.788 -12.765 1.00 0.82 H new ATOM 0 HD22 ASN A 35 1.519 -1.942 -11.575 1.00 0.82 H new ATOM 513 N SER A 36 1.676 3.016 -8.815 1.00 0.23 N ATOM 514 CA SER A 36 0.756 4.071 -8.438 1.00 0.22 C ATOM 515 C SER A 36 0.222 4.787 -9.670 1.00 0.26 C ATOM 516 O SER A 36 -0.139 5.962 -9.612 1.00 0.31 O ATOM 517 CB SER A 36 1.463 5.057 -7.509 1.00 0.29 C ATOM 518 OG SER A 36 2.645 5.566 -8.109 1.00 0.64 O ATOM 0 H SER A 36 2.449 3.318 -9.408 1.00 0.23 H new ATOM 0 HA SER A 36 -0.092 3.630 -7.914 1.00 0.22 H new ATOM 0 HB2 SER A 36 0.791 5.880 -7.267 1.00 0.29 H new ATOM 0 HB3 SER A 36 1.712 4.562 -6.570 1.00 0.29 H new ATOM 0 HG SER A 36 3.078 6.196 -7.496 1.00 0.64 H new ATOM 523 N THR A 37 0.149 4.065 -10.787 1.00 0.28 N ATOM 524 CA THR A 37 -0.321 4.648 -12.038 1.00 0.35 C ATOM 525 C THR A 37 -1.845 4.823 -12.017 1.00 0.30 C ATOM 526 O THR A 37 -2.431 5.429 -12.916 1.00 0.36 O ATOM 527 CB THR A 37 0.092 3.781 -13.252 1.00 0.44 C ATOM 528 OG1 THR A 37 -0.043 4.530 -14.465 1.00 0.54 O ATOM 529 CG2 THR A 37 -0.750 2.513 -13.348 1.00 0.46 C ATOM 0 H THR A 37 0.408 3.080 -10.849 1.00 0.28 H new ATOM 0 HA THR A 37 0.147 5.627 -12.139 1.00 0.35 H new ATOM 0 HB THR A 37 1.134 3.494 -13.109 1.00 0.44 H new ATOM 0 HG1 THR A 37 -0.881 5.038 -14.445 1.00 0.54 H new ATOM 0 HG21 THR A 37 -0.432 1.929 -14.212 1.00 0.46 H new ATOM 0 HG22 THR A 37 -0.620 1.921 -12.442 1.00 0.46 H new ATOM 0 HG23 THR A 37 -1.801 2.781 -13.459 1.00 0.46 H new ATOM 537 N ASN A 38 -2.475 4.299 -10.975 1.00 0.25 N ATOM 538 CA ASN A 38 -3.923 4.356 -10.841 1.00 0.25 C ATOM 539 C ASN A 38 -4.313 5.520 -9.947 1.00 0.27 C ATOM 540 O ASN A 38 -3.470 6.089 -9.252 1.00 0.39 O ATOM 541 CB ASN A 38 -4.434 3.051 -10.233 1.00 0.30 C ATOM 542 CG ASN A 38 -5.885 2.735 -10.564 1.00 0.28 C ATOM 543 OD1 ASN A 38 -6.703 3.628 -10.787 1.00 0.34 O ATOM 544 ND2 ASN A 38 -6.222 1.454 -10.572 1.00 0.32 N ATOM 0 H ASN A 38 -2.001 3.826 -10.205 1.00 0.25 H new ATOM 0 HA ASN A 38 -4.368 4.496 -11.826 1.00 0.25 H new ATOM 0 HB2 ASN A 38 -3.807 2.231 -10.582 1.00 0.30 H new ATOM 0 HB3 ASN A 38 -4.322 3.100 -9.150 1.00 0.30 H new ATOM 0 HD21 ASN A 38 -7.185 1.181 -10.767 1.00 0.32 H new ATOM 0 HD22 ASN A 38 -5.518 0.740 -10.383 1.00 0.32 H new ATOM 550 N LYS A 39 -5.581 5.871 -9.963 1.00 0.26 N ATOM 551 CA LYS A 39 -6.079 6.924 -9.096 1.00 0.32 C ATOM 552 C LYS A 39 -6.963 6.355 -7.983 1.00 0.29 C ATOM 553 O LYS A 39 -7.310 7.061 -7.037 1.00 0.38 O ATOM 554 CB LYS A 39 -6.845 7.992 -9.887 1.00 0.47 C ATOM 555 CG LYS A 39 -8.237 7.578 -10.368 1.00 1.09 C ATOM 556 CD LYS A 39 -8.190 6.643 -11.565 1.00 1.58 C ATOM 557 CE LYS A 39 -9.595 6.316 -12.043 1.00 2.48 C ATOM 558 NZ LYS A 39 -9.600 5.375 -13.190 1.00 3.29 N ATOM 0 H LYS A 39 -6.287 5.445 -10.564 1.00 0.26 H new ATOM 0 HA LYS A 39 -5.210 7.398 -8.639 1.00 0.32 H new ATOM 0 HB2 LYS A 39 -6.944 8.881 -9.264 1.00 0.47 H new ATOM 0 HB3 LYS A 39 -6.249 8.275 -10.754 1.00 0.47 H new ATOM 0 HG2 LYS A 39 -8.769 7.090 -9.551 1.00 1.09 H new ATOM 0 HG3 LYS A 39 -8.806 8.470 -10.631 1.00 1.09 H new ATOM 0 HD2 LYS A 39 -7.624 7.106 -12.373 1.00 1.58 H new ATOM 0 HD3 LYS A 39 -7.669 5.724 -11.296 1.00 1.58 H new ATOM 0 HE2 LYS A 39 -10.164 5.884 -11.220 1.00 2.48 H new ATOM 0 HE3 LYS A 39 -10.101 7.237 -12.331 1.00 2.48 H new ATOM 0 HZ1 LYS A 39 -10.581 5.184 -13.478 1.00 3.29 H new ATOM 0 HZ2 LYS A 39 -9.081 5.796 -13.987 1.00 3.29 H new ATOM 0 HZ3 LYS A 39 -9.142 4.484 -12.910 1.00 3.29 H new ATOM 568 N ASP A 40 -7.337 5.086 -8.096 1.00 0.25 N ATOM 569 CA ASP A 40 -8.170 4.454 -7.080 1.00 0.26 C ATOM 570 C ASP A 40 -7.374 3.432 -6.280 1.00 0.19 C ATOM 571 O ASP A 40 -7.562 3.288 -5.072 1.00 0.21 O ATOM 572 CB ASP A 40 -9.378 3.757 -7.712 1.00 0.33 C ATOM 573 CG ASP A 40 -10.269 4.697 -8.495 1.00 0.90 C ATOM 574 OD1 ASP A 40 -10.946 5.542 -7.872 1.00 1.08 O ATOM 575 OD2 ASP A 40 -10.304 4.585 -9.733 1.00 1.47 O ATOM 0 H ASP A 40 -7.079 4.479 -8.874 1.00 0.25 H new ATOM 0 HA ASP A 40 -8.518 5.244 -6.414 1.00 0.26 H new ATOM 0 HB2 ASP A 40 -9.027 2.965 -8.373 1.00 0.33 H new ATOM 0 HB3 ASP A 40 -9.965 3.280 -6.927 1.00 0.33 H new ATOM 579 N TRP A 41 -6.468 2.741 -6.957 1.00 0.15 N ATOM 580 CA TRP A 41 -5.742 1.630 -6.353 1.00 0.13 C ATOM 581 C TRP A 41 -4.244 1.776 -6.542 1.00 0.12 C ATOM 582 O TRP A 41 -3.774 2.028 -7.644 1.00 0.15 O ATOM 583 CB TRP A 41 -6.185 0.305 -6.972 1.00 0.16 C ATOM 584 CG TRP A 41 -7.605 -0.049 -6.685 1.00 0.19 C ATOM 585 CD1 TRP A 41 -8.693 0.253 -7.449 1.00 0.24 C ATOM 586 CD2 TRP A 41 -8.092 -0.774 -5.552 1.00 0.20 C ATOM 587 NE1 TRP A 41 -9.828 -0.256 -6.868 1.00 0.28 N ATOM 588 CE2 TRP A 41 -9.484 -0.890 -5.702 1.00 0.25 C ATOM 589 CE3 TRP A 41 -7.484 -1.344 -4.429 1.00 0.19 C ATOM 590 CZ2 TRP A 41 -10.278 -1.550 -4.770 1.00 0.27 C ATOM 591 CZ3 TRP A 41 -8.275 -1.996 -3.505 1.00 0.22 C ATOM 592 CH2 TRP A 41 -9.658 -2.096 -3.682 1.00 0.26 C ATOM 0 H TRP A 41 -6.217 2.930 -7.927 1.00 0.15 H new ATOM 0 HA TRP A 41 -5.968 1.640 -5.287 1.00 0.13 H new ATOM 0 HB2 TRP A 41 -6.044 0.354 -8.052 1.00 0.16 H new ATOM 0 HB3 TRP A 41 -5.540 -0.492 -6.602 1.00 0.16 H new ATOM 0 HD1 TRP A 41 -8.666 0.810 -8.374 1.00 0.24 H new ATOM 0 HE1 TRP A 41 -10.773 -0.176 -7.243 1.00 0.28 H new ATOM 0 HE3 TRP A 41 -6.416 -1.275 -4.287 1.00 0.19 H new ATOM 0 HZ2 TRP A 41 -11.347 -1.628 -4.902 1.00 0.27 H new ATOM 0 HZ3 TRP A 41 -7.818 -2.436 -2.631 1.00 0.22 H new ATOM 0 HH2 TRP A 41 -10.249 -2.616 -2.943 1.00 0.26 H new ATOM 602 N TRP A 42 -3.499 1.609 -5.468 1.00 0.10 N ATOM 603 CA TRP A 42 -2.051 1.647 -5.539 1.00 0.11 C ATOM 604 C TRP A 42 -1.475 0.327 -5.050 1.00 0.12 C ATOM 605 O TRP A 42 -1.748 -0.099 -3.928 1.00 0.17 O ATOM 606 CB TRP A 42 -1.495 2.814 -4.712 1.00 0.12 C ATOM 607 CG TRP A 42 -1.632 4.148 -5.393 1.00 0.13 C ATOM 608 CD1 TRP A 42 -2.242 4.395 -6.588 1.00 0.13 C ATOM 609 CD2 TRP A 42 -1.133 5.415 -4.938 1.00 0.16 C ATOM 610 NE1 TRP A 42 -2.168 5.725 -6.894 1.00 0.16 N ATOM 611 CE2 TRP A 42 -1.492 6.374 -5.901 1.00 0.19 C ATOM 612 CE3 TRP A 42 -0.428 5.835 -3.811 1.00 0.19 C ATOM 613 CZ2 TRP A 42 -1.161 7.719 -5.775 1.00 0.24 C ATOM 614 CZ3 TRP A 42 -0.098 7.173 -3.687 1.00 0.24 C ATOM 615 CH2 TRP A 42 -0.468 8.099 -4.664 1.00 0.26 C ATOM 0 H TRP A 42 -3.873 1.445 -4.533 1.00 0.10 H new ATOM 0 HA TRP A 42 -1.757 1.800 -6.577 1.00 0.11 H new ATOM 0 HB2 TRP A 42 -2.012 2.849 -3.753 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -0.442 2.630 -4.499 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -2.716 3.646 -7.205 1.00 0.13 H new ATOM 0 HE1 TRP A 42 -2.556 6.162 -7.730 1.00 0.16 H new ATOM 0 HE3 TRP A 42 -0.144 5.127 -3.047 1.00 0.19 H new ATOM 0 HZ2 TRP A 42 -1.443 8.437 -6.531 1.00 0.24 H new ATOM 0 HZ3 TRP A 42 0.454 7.506 -2.821 1.00 0.24 H new ATOM 0 HH2 TRP A 42 -0.200 9.137 -4.537 1.00 0.26 H new ATOM 625 N LYS A 43 -0.708 -0.340 -5.900 1.00 0.14 N ATOM 626 CA LYS A 43 -0.077 -1.586 -5.504 1.00 0.17 C ATOM 627 C LYS A 43 1.129 -1.290 -4.642 1.00 0.13 C ATOM 628 O LYS A 43 2.064 -0.612 -5.075 1.00 0.16 O ATOM 629 CB LYS A 43 0.345 -2.443 -6.704 1.00 0.27 C ATOM 630 CG LYS A 43 1.032 -3.738 -6.278 1.00 0.29 C ATOM 631 CD LYS A 43 1.292 -4.690 -7.432 1.00 0.47 C ATOM 632 CE LYS A 43 2.000 -4.024 -8.588 1.00 0.94 C ATOM 633 NZ LYS A 43 3.271 -3.370 -8.191 1.00 1.75 N ATOM 0 H LYS A 43 -0.510 -0.043 -6.856 1.00 0.14 H new ATOM 0 HA LYS A 43 -0.815 -2.159 -4.943 1.00 0.17 H new ATOM 0 HB2 LYS A 43 -0.533 -2.681 -7.305 1.00 0.27 H new ATOM 0 HB3 LYS A 43 1.019 -1.868 -7.339 1.00 0.27 H new ATOM 0 HG2 LYS A 43 1.979 -3.497 -5.795 1.00 0.29 H new ATOM 0 HG3 LYS A 43 0.414 -4.241 -5.534 1.00 0.29 H new ATOM 0 HD2 LYS A 43 1.892 -5.528 -7.078 1.00 0.47 H new ATOM 0 HD3 LYS A 43 0.344 -5.101 -7.780 1.00 0.47 H new ATOM 0 HE2 LYS A 43 2.206 -4.768 -9.358 1.00 0.94 H new ATOM 0 HE3 LYS A 43 1.338 -3.280 -9.032 1.00 0.94 H new ATOM 0 HZ1 LYS A 43 3.969 -3.475 -8.955 1.00 1.75 H new ATOM 0 HZ2 LYS A 43 3.101 -2.359 -8.014 1.00 1.75 H new ATOM 0 HZ3 LYS A 43 3.636 -3.817 -7.326 1.00 1.75 H new ATOM 643 N VAL A 44 1.100 -1.804 -3.434 1.00 0.13 N ATOM 644 CA VAL A 44 2.150 -1.559 -2.476 1.00 0.12 C ATOM 645 C VAL A 44 2.787 -2.863 -2.025 1.00 0.12 C ATOM 646 O VAL A 44 2.318 -3.955 -2.353 1.00 0.16 O ATOM 647 CB VAL A 44 1.632 -0.794 -1.241 1.00 0.14 C ATOM 648 CG1 VAL A 44 1.224 0.623 -1.614 1.00 0.20 C ATOM 649 CG2 VAL A 44 0.468 -1.537 -0.600 1.00 0.17 C ATOM 0 H VAL A 44 0.349 -2.402 -3.090 1.00 0.13 H new ATOM 0 HA VAL A 44 2.896 -0.943 -2.978 1.00 0.12 H new ATOM 0 HB VAL A 44 2.442 -0.733 -0.514 1.00 0.14 H new ATOM 0 HG11 VAL A 44 0.862 1.143 -0.727 1.00 0.20 H new ATOM 0 HG12 VAL A 44 2.085 1.154 -2.020 1.00 0.20 H new ATOM 0 HG13 VAL A 44 0.432 0.589 -2.363 1.00 0.20 H new ATOM 0 HG21 VAL A 44 0.116 -0.982 0.270 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -0.343 -1.634 -1.321 1.00 0.17 H new ATOM 0 HG23 VAL A 44 0.797 -2.529 -0.289 1.00 0.17 H new ATOM 659 N GLU A 45 3.863 -2.722 -1.289 1.00 0.16 N ATOM 660 CA GLU A 45 4.646 -3.839 -0.815 1.00 0.24 C ATOM 661 C GLU A 45 4.730 -3.797 0.710 1.00 0.25 C ATOM 662 O GLU A 45 5.279 -2.850 1.279 1.00 0.27 O ATOM 663 CB GLU A 45 6.039 -3.725 -1.432 1.00 0.39 C ATOM 664 CG GLU A 45 6.953 -4.917 -1.225 1.00 0.58 C ATOM 665 CD GLU A 45 8.234 -4.773 -2.027 1.00 0.81 C ATOM 666 OE1 GLU A 45 8.270 -5.221 -3.192 1.00 0.94 O ATOM 667 OE2 GLU A 45 9.222 -4.231 -1.481 1.00 1.06 O ATOM 0 H GLU A 45 4.225 -1.814 -0.998 1.00 0.16 H new ATOM 0 HA GLU A 45 4.187 -4.785 -1.102 1.00 0.24 H new ATOM 0 HB2 GLU A 45 5.928 -3.558 -2.503 1.00 0.39 H new ATOM 0 HB3 GLU A 45 6.527 -2.841 -1.020 1.00 0.39 H new ATOM 0 HG2 GLU A 45 7.193 -5.015 -0.166 1.00 0.58 H new ATOM 0 HG3 GLU A 45 6.437 -5.830 -1.521 1.00 0.58 H new ATOM 672 N VAL A 46 4.150 -4.791 1.367 1.00 0.29 N ATOM 673 CA VAL A 46 4.260 -4.903 2.818 1.00 0.36 C ATOM 674 C VAL A 46 5.054 -6.133 3.167 1.00 0.47 C ATOM 675 O VAL A 46 4.635 -7.231 2.825 1.00 0.62 O ATOM 676 CB VAL A 46 2.903 -5.019 3.553 1.00 0.39 C ATOM 677 CG1 VAL A 46 2.691 -3.850 4.501 1.00 0.42 C ATOM 678 CG2 VAL A 46 1.749 -5.156 2.579 1.00 0.40 C ATOM 0 H VAL A 46 3.601 -5.528 0.924 1.00 0.29 H new ATOM 0 HA VAL A 46 4.741 -3.980 3.143 1.00 0.36 H new ATOM 0 HB VAL A 46 2.932 -5.931 4.150 1.00 0.39 H new ATOM 0 HG11 VAL A 46 1.730 -3.959 5.003 1.00 0.42 H new ATOM 0 HG12 VAL A 46 3.489 -3.835 5.244 1.00 0.42 H new ATOM 0 HG13 VAL A 46 2.702 -2.917 3.937 1.00 0.42 H new ATOM 0 HG21 VAL A 46 0.813 -5.235 3.132 1.00 0.40 H new ATOM 0 HG22 VAL A 46 1.714 -4.281 1.930 1.00 0.40 H new ATOM 0 HG23 VAL A 46 1.889 -6.051 1.973 1.00 0.40 H new ATOM 688 N ASN A 47 6.190 -5.921 3.828 1.00 0.64 N ATOM 689 CA ASN A 47 7.099 -6.969 4.316 1.00 0.80 C ATOM 690 C ASN A 47 7.684 -7.808 3.177 1.00 0.79 C ATOM 691 O ASN A 47 8.900 -7.880 3.007 1.00 1.08 O ATOM 692 CB ASN A 47 6.466 -7.858 5.418 1.00 0.94 C ATOM 693 CG ASN A 47 5.315 -8.767 4.997 1.00 1.34 C ATOM 694 OD1 ASN A 47 5.532 -9.856 4.470 1.00 2.23 O ATOM 695 ND2 ASN A 47 4.080 -8.356 5.274 1.00 1.20 N ATOM 0 H ASN A 47 6.520 -4.981 4.049 1.00 0.64 H new ATOM 0 HA ASN A 47 7.929 -6.442 4.787 1.00 0.80 H new ATOM 0 HB2 ASN A 47 7.252 -8.482 5.844 1.00 0.94 H new ATOM 0 HB3 ASN A 47 6.109 -7.206 6.216 1.00 0.94 H new ATOM 0 HD21 ASN A 47 3.282 -8.950 5.049 1.00 1.20 H new ATOM 0 HD22 ASN A 47 3.931 -7.447 5.712 1.00 1.20 H new ATOM 701 N ASP A 48 6.814 -8.409 2.408 1.00 0.75 N ATOM 702 CA ASP A 48 7.198 -9.246 1.271 1.00 0.75 C ATOM 703 C ASP A 48 6.038 -9.389 0.286 1.00 0.61 C ATOM 704 O ASP A 48 6.216 -9.855 -0.836 1.00 0.73 O ATOM 705 CB ASP A 48 7.635 -10.635 1.760 1.00 0.89 C ATOM 706 CG ASP A 48 7.975 -11.581 0.625 1.00 1.66 C ATOM 707 OD1 ASP A 48 8.887 -11.272 -0.168 1.00 2.20 O ATOM 708 OD2 ASP A 48 7.323 -12.639 0.510 1.00 2.11 O ATOM 0 H ASP A 48 5.806 -8.339 2.544 1.00 0.75 H new ATOM 0 HA ASP A 48 8.032 -8.764 0.761 1.00 0.75 H new ATOM 0 HB2 ASP A 48 8.503 -10.529 2.410 1.00 0.89 H new ATOM 0 HB3 ASP A 48 6.837 -11.070 2.362 1.00 0.89 H new ATOM 712 N ARG A 49 4.859 -8.955 0.699 1.00 0.47 N ATOM 713 CA ARG A 49 3.648 -9.199 -0.067 1.00 0.43 C ATOM 714 C ARG A 49 3.338 -8.033 -0.995 1.00 0.32 C ATOM 715 O ARG A 49 3.176 -6.897 -0.544 1.00 0.35 O ATOM 716 CB ARG A 49 2.461 -9.441 0.871 1.00 0.55 C ATOM 717 CG ARG A 49 2.601 -10.660 1.783 1.00 0.70 C ATOM 718 CD ARG A 49 2.689 -11.965 1.000 1.00 0.82 C ATOM 719 NE ARG A 49 4.005 -12.180 0.396 1.00 1.03 N ATOM 720 CZ ARG A 49 4.193 -12.480 -0.890 1.00 1.69 C ATOM 721 NH1 ARG A 49 3.159 -12.564 -1.719 1.00 2.15 N ATOM 722 NH2 ARG A 49 5.417 -12.693 -1.352 1.00 2.06 N ATOM 0 H ARG A 49 4.714 -8.431 1.562 1.00 0.47 H new ATOM 0 HA ARG A 49 3.815 -10.089 -0.674 1.00 0.43 H new ATOM 0 HB2 ARG A 49 2.320 -8.556 1.491 1.00 0.55 H new ATOM 0 HB3 ARG A 49 1.559 -9.556 0.270 1.00 0.55 H new ATOM 0 HG2 ARG A 49 3.493 -10.549 2.399 1.00 0.70 H new ATOM 0 HG3 ARG A 49 1.748 -10.703 2.461 1.00 0.70 H new ATOM 0 HD2 ARG A 49 2.460 -12.798 1.665 1.00 0.82 H new ATOM 0 HD3 ARG A 49 1.931 -11.964 0.217 1.00 0.82 H new ATOM 0 HE ARG A 49 4.827 -12.095 0.994 1.00 1.03 H new ATOM 0 HH11 ARG A 49 2.214 -12.399 -1.374 1.00 2.15 H new ATOM 0 HH12 ARG A 49 3.310 -12.794 -2.701 1.00 2.15 H new ATOM 0 HH21 ARG A 49 6.218 -12.628 -0.724 1.00 2.06 H new ATOM 0 HH22 ARG A 49 5.558 -12.922 -2.336 1.00 2.06 H new ATOM 733 N GLN A 50 3.277 -8.325 -2.286 1.00 0.29 N ATOM 734 CA GLN A 50 2.871 -7.345 -3.284 1.00 0.25 C ATOM 735 C GLN A 50 1.360 -7.386 -3.464 1.00 0.23 C ATOM 736 O GLN A 50 0.805 -8.408 -3.875 1.00 0.38 O ATOM 737 CB GLN A 50 3.541 -7.620 -4.633 1.00 0.36 C ATOM 738 CG GLN A 50 5.004 -7.225 -4.692 1.00 0.44 C ATOM 739 CD GLN A 50 5.904 -8.125 -3.855 1.00 0.65 C ATOM 740 OE1 GLN A 50 5.610 -9.308 -3.673 1.00 1.43 O ATOM 741 NE2 GLN A 50 7.022 -7.600 -3.361 1.00 1.40 N ATOM 0 H GLN A 50 3.506 -9.242 -2.670 1.00 0.29 H new ATOM 0 HA GLN A 50 3.180 -6.361 -2.932 1.00 0.25 H new ATOM 0 HB2 GLN A 50 3.454 -8.683 -4.860 1.00 0.36 H new ATOM 0 HB3 GLN A 50 2.999 -7.083 -5.411 1.00 0.36 H new ATOM 0 HG2 GLN A 50 5.339 -7.251 -5.729 1.00 0.44 H new ATOM 0 HG3 GLN A 50 5.110 -6.196 -4.348 1.00 0.44 H new ATOM 0 HE21 GLN A 50 7.241 -6.618 -3.527 1.00 1.40 H new ATOM 0 HE22 GLN A 50 7.660 -8.180 -2.816 1.00 1.40 H new ATOM 748 N GLY A 51 0.693 -6.291 -3.154 1.00 0.15 N ATOM 749 CA GLY A 51 -0.745 -6.254 -3.293 1.00 0.17 C ATOM 750 C GLY A 51 -1.272 -4.846 -3.396 1.00 0.18 C ATOM 751 O GLY A 51 -0.591 -3.896 -3.028 1.00 0.30 O ATOM 0 H GLY A 51 1.117 -5.430 -2.810 1.00 0.15 H new ATOM 0 HA2 GLY A 51 -1.037 -6.815 -4.181 1.00 0.17 H new ATOM 0 HA3 GLY A 51 -1.204 -6.750 -2.438 1.00 0.17 H new ATOM 755 N PHE A 52 -2.478 -4.712 -3.900 1.00 0.12 N ATOM 756 CA PHE A 52 -3.084 -3.410 -4.105 1.00 0.12 C ATOM 757 C PHE A 52 -3.837 -2.949 -2.870 1.00 0.12 C ATOM 758 O PHE A 52 -4.433 -3.758 -2.151 1.00 0.11 O ATOM 759 CB PHE A 52 -4.036 -3.452 -5.300 1.00 0.12 C ATOM 760 CG PHE A 52 -3.342 -3.572 -6.623 1.00 0.12 C ATOM 761 CD1 PHE A 52 -2.925 -4.807 -7.093 1.00 0.16 C ATOM 762 CD2 PHE A 52 -3.102 -2.447 -7.397 1.00 0.13 C ATOM 763 CE1 PHE A 52 -2.279 -4.916 -8.307 1.00 0.17 C ATOM 764 CE2 PHE A 52 -2.456 -2.552 -8.615 1.00 0.14 C ATOM 765 CZ PHE A 52 -2.044 -3.789 -9.070 1.00 0.15 C ATOM 0 H PHE A 52 -3.067 -5.497 -4.179 1.00 0.12 H new ATOM 0 HA PHE A 52 -2.282 -2.699 -4.303 1.00 0.12 H new ATOM 0 HB2 PHE A 52 -4.718 -4.294 -5.180 1.00 0.12 H new ATOM 0 HB3 PHE A 52 -4.644 -2.547 -5.300 1.00 0.12 H new ATOM 0 HD1 PHE A 52 -3.108 -5.693 -6.503 1.00 0.16 H new ATOM 0 HD2 PHE A 52 -3.423 -1.478 -7.045 1.00 0.13 H new ATOM 0 HE1 PHE A 52 -1.957 -5.884 -8.661 1.00 0.17 H new ATOM 0 HE2 PHE A 52 -2.274 -1.669 -9.209 1.00 0.14 H new ATOM 0 HZ PHE A 52 -1.539 -3.875 -10.021 1.00 0.15 H new ATOM 774 N VAL A 53 -3.776 -1.651 -2.621 1.00 0.13 N ATOM 775 CA VAL A 53 -4.555 -1.020 -1.572 1.00 0.15 C ATOM 776 C VAL A 53 -5.191 0.254 -2.118 1.00 0.14 C ATOM 777 O VAL A 53 -4.738 0.792 -3.132 1.00 0.13 O ATOM 778 CB VAL A 53 -3.690 -0.674 -0.335 1.00 0.16 C ATOM 779 CG1 VAL A 53 -3.044 -1.924 0.243 1.00 0.17 C ATOM 780 CG2 VAL A 53 -2.632 0.362 -0.682 1.00 0.16 C ATOM 0 H VAL A 53 -3.183 -1.005 -3.143 1.00 0.13 H new ATOM 0 HA VAL A 53 -5.322 -1.726 -1.253 1.00 0.15 H new ATOM 0 HB VAL A 53 -4.348 -0.248 0.423 1.00 0.16 H new ATOM 0 HG11 VAL A 53 -2.442 -1.654 1.111 1.00 0.17 H new ATOM 0 HG12 VAL A 53 -3.819 -2.628 0.544 1.00 0.17 H new ATOM 0 HG13 VAL A 53 -2.407 -2.386 -0.511 1.00 0.17 H new ATOM 0 HG21 VAL A 53 -2.039 0.587 0.204 1.00 0.16 H new ATOM 0 HG22 VAL A 53 -1.982 -0.030 -1.464 1.00 0.16 H new ATOM 0 HG23 VAL A 53 -3.116 1.272 -1.035 1.00 0.16 H new ATOM 790 N PRO A 54 -6.267 0.732 -1.485 1.00 0.15 N ATOM 791 CA PRO A 54 -6.909 1.993 -1.863 1.00 0.13 C ATOM 792 C PRO A 54 -5.929 3.160 -1.829 1.00 0.12 C ATOM 793 O PRO A 54 -5.267 3.395 -0.816 1.00 0.12 O ATOM 794 CB PRO A 54 -7.983 2.181 -0.789 1.00 0.14 C ATOM 795 CG PRO A 54 -8.265 0.808 -0.293 1.00 0.18 C ATOM 796 CD PRO A 54 -6.958 0.077 -0.365 1.00 0.19 C ATOM 0 HA PRO A 54 -7.302 1.965 -2.879 1.00 0.13 H new ATOM 0 HB2 PRO A 54 -7.631 2.828 0.015 1.00 0.14 H new ATOM 0 HB3 PRO A 54 -8.879 2.645 -1.202 1.00 0.14 H new ATOM 0 HG2 PRO A 54 -8.646 0.831 0.728 1.00 0.18 H new ATOM 0 HG3 PRO A 54 -9.022 0.318 -0.905 1.00 0.18 H new ATOM 0 HD2 PRO A 54 -6.395 0.167 0.564 1.00 0.19 H new ATOM 0 HD3 PRO A 54 -7.102 -0.988 -0.548 1.00 0.19 H new ATOM 801 N ALA A 55 -5.835 3.887 -2.936 1.00 0.13 N ATOM 802 CA ALA A 55 -4.973 5.061 -3.014 1.00 0.13 C ATOM 803 C ALA A 55 -5.444 6.128 -2.028 1.00 0.14 C ATOM 804 O ALA A 55 -4.656 6.938 -1.549 1.00 0.18 O ATOM 805 CB ALA A 55 -4.964 5.610 -4.430 1.00 0.15 C ATOM 0 H ALA A 55 -6.347 3.684 -3.795 1.00 0.13 H new ATOM 0 HA ALA A 55 -3.956 4.771 -2.749 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -4.317 6.486 -4.476 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -4.591 4.847 -5.114 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -5.977 5.891 -4.718 1.00 0.15 H new ATOM 811 N ALA A 56 -6.735 6.098 -1.713 1.00 0.12 N ATOM 812 CA ALA A 56 -7.328 7.041 -0.769 1.00 0.13 C ATOM 813 C ALA A 56 -7.021 6.646 0.673 1.00 0.13 C ATOM 814 O ALA A 56 -7.389 7.349 1.614 1.00 0.20 O ATOM 815 CB ALA A 56 -8.830 7.128 -0.981 1.00 0.16 C ATOM 0 H ALA A 56 -7.396 5.425 -2.101 1.00 0.12 H new ATOM 0 HA ALA A 56 -6.887 8.021 -0.953 1.00 0.13 H new ATOM 0 HB1 ALA A 56 -9.257 7.835 -0.270 1.00 0.16 H new ATOM 0 HB2 ALA A 56 -9.035 7.466 -1.997 1.00 0.16 H new ATOM 0 HB3 ALA A 56 -9.276 6.145 -0.829 1.00 0.16 H new ATOM 821 N TYR A 57 -6.350 5.519 0.841 1.00 0.10 N ATOM 822 CA TYR A 57 -6.003 5.023 2.168 1.00 0.10 C ATOM 823 C TYR A 57 -4.517 5.201 2.434 1.00 0.12 C ATOM 824 O TYR A 57 -4.006 4.778 3.470 1.00 0.15 O ATOM 825 CB TYR A 57 -6.373 3.542 2.313 1.00 0.10 C ATOM 826 CG TYR A 57 -7.835 3.287 2.613 1.00 0.10 C ATOM 827 CD1 TYR A 57 -8.842 3.902 1.879 1.00 0.12 C ATOM 828 CD2 TYR A 57 -8.207 2.431 3.643 1.00 0.12 C ATOM 829 CE1 TYR A 57 -10.173 3.671 2.158 1.00 0.16 C ATOM 830 CE2 TYR A 57 -9.538 2.193 3.930 1.00 0.15 C ATOM 831 CZ TYR A 57 -10.517 2.818 3.186 1.00 0.17 C ATOM 832 OH TYR A 57 -11.844 2.588 3.471 1.00 0.22 O ATOM 0 H TYR A 57 -6.032 4.926 0.074 1.00 0.10 H new ATOM 0 HA TYR A 57 -6.570 5.602 2.897 1.00 0.10 H new ATOM 0 HB2 TYR A 57 -6.108 3.022 1.392 1.00 0.10 H new ATOM 0 HB3 TYR A 57 -5.770 3.106 3.110 1.00 0.10 H new ATOM 0 HD1 TYR A 57 -8.578 4.573 1.075 1.00 0.12 H new ATOM 0 HD2 TYR A 57 -7.442 1.943 4.229 1.00 0.12 H new ATOM 0 HE1 TYR A 57 -10.942 4.156 1.575 1.00 0.16 H new ATOM 0 HE2 TYR A 57 -9.810 1.522 4.732 1.00 0.15 H new ATOM 0 HH TYR A 57 -11.914 1.962 4.222 1.00 0.22 H new ATOM 841 N VAL A 58 -3.835 5.843 1.501 1.00 0.15 N ATOM 842 CA VAL A 58 -2.394 5.978 1.568 1.00 0.17 C ATOM 843 C VAL A 58 -1.971 7.395 1.180 1.00 0.23 C ATOM 844 O VAL A 58 -2.588 8.022 0.318 1.00 0.30 O ATOM 845 CB VAL A 58 -1.722 4.921 0.655 1.00 0.19 C ATOM 846 CG1 VAL A 58 -0.837 5.548 -0.410 1.00 0.26 C ATOM 847 CG2 VAL A 58 -0.940 3.919 1.482 1.00 0.19 C ATOM 0 H VAL A 58 -4.261 6.281 0.684 1.00 0.15 H new ATOM 0 HA VAL A 58 -2.066 5.803 2.593 1.00 0.17 H new ATOM 0 HB VAL A 58 -2.523 4.398 0.132 1.00 0.19 H new ATOM 0 HG11 VAL A 58 -0.391 4.763 -1.021 1.00 0.26 H new ATOM 0 HG12 VAL A 58 -1.437 6.203 -1.042 1.00 0.26 H new ATOM 0 HG13 VAL A 58 -0.047 6.128 0.068 1.00 0.26 H new ATOM 0 HG21 VAL A 58 -0.476 3.186 0.822 1.00 0.19 H new ATOM 0 HG22 VAL A 58 -0.167 4.439 2.048 1.00 0.19 H new ATOM 0 HG23 VAL A 58 -1.614 3.411 2.172 1.00 0.19 H new ATOM 857 N LYS A 59 -0.940 7.908 1.841 1.00 0.23 N ATOM 858 CA LYS A 59 -0.426 9.238 1.540 1.00 0.29 C ATOM 859 C LYS A 59 1.090 9.196 1.408 1.00 0.22 C ATOM 860 O LYS A 59 1.765 8.513 2.177 1.00 0.19 O ATOM 861 CB LYS A 59 -0.823 10.240 2.636 1.00 0.40 C ATOM 862 CG LYS A 59 -0.369 11.670 2.364 1.00 0.59 C ATOM 863 CD LYS A 59 -0.539 12.556 3.588 1.00 0.75 C ATOM 864 CE LYS A 59 0.418 12.163 4.704 1.00 0.83 C ATOM 865 NZ LYS A 59 0.263 13.031 5.899 1.00 1.14 N ATOM 0 H LYS A 59 -0.444 7.423 2.589 1.00 0.23 H new ATOM 0 HA LYS A 59 -0.862 9.565 0.596 1.00 0.29 H new ATOM 0 HB2 LYS A 59 -1.907 10.229 2.748 1.00 0.40 H new ATOM 0 HB3 LYS A 59 -0.401 9.910 3.585 1.00 0.40 H new ATOM 0 HG2 LYS A 59 0.677 11.668 2.059 1.00 0.59 H new ATOM 0 HG3 LYS A 59 -0.942 12.082 1.534 1.00 0.59 H new ATOM 0 HD2 LYS A 59 -0.368 13.596 3.311 1.00 0.75 H new ATOM 0 HD3 LYS A 59 -1.566 12.487 3.948 1.00 0.75 H new ATOM 0 HE2 LYS A 59 0.241 11.125 4.984 1.00 0.83 H new ATOM 0 HE3 LYS A 59 1.444 12.225 4.341 1.00 0.83 H new ATOM 0 HZ1 LYS A 59 0.933 12.730 6.636 1.00 1.14 H new ATOM 0 HZ2 LYS A 59 0.456 14.019 5.638 1.00 1.14 H new ATOM 0 HZ3 LYS A 59 -0.709 12.953 6.261 1.00 1.14 H new ATOM 875 N LYS A 60 1.612 9.923 0.428 1.00 0.29 N ATOM 876 CA LYS A 60 3.053 10.018 0.214 1.00 0.28 C ATOM 877 C LYS A 60 3.755 10.557 1.451 1.00 0.28 C ATOM 878 O LYS A 60 3.354 11.584 2.001 1.00 0.32 O ATOM 879 CB LYS A 60 3.351 10.941 -0.970 1.00 0.35 C ATOM 880 CG LYS A 60 2.701 10.493 -2.266 1.00 0.65 C ATOM 881 CD LYS A 60 3.346 9.231 -2.810 1.00 0.52 C ATOM 882 CE LYS A 60 4.318 9.540 -3.951 1.00 1.02 C ATOM 883 NZ LYS A 60 5.497 10.333 -3.499 1.00 1.62 N ATOM 0 H LYS A 60 1.055 10.460 -0.237 1.00 0.29 H new ATOM 0 HA LYS A 60 3.425 9.015 0.005 1.00 0.28 H new ATOM 0 HB2 LYS A 60 3.009 11.948 -0.730 1.00 0.35 H new ATOM 0 HB3 LYS A 60 4.430 10.997 -1.114 1.00 0.35 H new ATOM 0 HG2 LYS A 60 1.639 10.316 -2.098 1.00 0.65 H new ATOM 0 HG3 LYS A 60 2.778 11.289 -3.006 1.00 0.65 H new ATOM 0 HD2 LYS A 60 3.877 8.719 -2.008 1.00 0.52 H new ATOM 0 HD3 LYS A 60 2.572 8.551 -3.165 1.00 0.52 H new ATOM 0 HE2 LYS A 60 4.661 8.605 -4.394 1.00 1.02 H new ATOM 0 HE3 LYS A 60 3.793 10.089 -4.732 1.00 1.02 H new ATOM 0 HZ1 LYS A 60 6.328 10.076 -4.069 1.00 1.62 H new ATOM 0 HZ2 LYS A 60 5.298 11.347 -3.615 1.00 1.62 H new ATOM 0 HZ3 LYS A 60 5.689 10.130 -2.497 1.00 1.62 H new ATOM 893 N LEU A 61 4.787 9.857 1.896 1.00 0.32 N ATOM 894 CA LEU A 61 5.628 10.360 2.971 1.00 0.41 C ATOM 895 C LEU A 61 6.623 11.355 2.397 1.00 0.65 C ATOM 896 O LEU A 61 6.907 12.393 2.998 1.00 0.95 O ATOM 897 CB LEU A 61 6.371 9.217 3.672 1.00 0.39 C ATOM 898 CG LEU A 61 5.495 8.203 4.419 1.00 0.37 C ATOM 899 CD1 LEU A 61 6.337 7.030 4.890 1.00 0.50 C ATOM 900 CD2 LEU A 61 4.799 8.855 5.606 1.00 0.46 C ATOM 0 H LEU A 61 5.061 8.944 1.532 1.00 0.32 H new ATOM 0 HA LEU A 61 4.997 10.851 3.712 1.00 0.41 H new ATOM 0 HB2 LEU A 61 6.958 8.680 2.926 1.00 0.39 H new ATOM 0 HB3 LEU A 61 7.076 9.650 4.381 1.00 0.39 H new ATOM 0 HG LEU A 61 4.732 7.841 3.730 1.00 0.37 H new ATOM 0 HD11 LEU A 61 5.704 6.317 5.419 1.00 0.50 H new ATOM 0 HD12 LEU A 61 6.794 6.541 4.029 1.00 0.50 H new ATOM 0 HD13 LEU A 61 7.118 7.389 5.560 1.00 0.50 H new ATOM 0 HD21 LEU A 61 4.184 8.115 6.119 1.00 0.46 H new ATOM 0 HD22 LEU A 61 5.546 9.247 6.296 1.00 0.46 H new ATOM 0 HD23 LEU A 61 4.167 9.671 5.254 1.00 0.46 H new ATOM 911 N ASP A 62 7.128 11.037 1.218 1.00 0.65 N ATOM 912 CA ASP A 62 8.062 11.900 0.522 1.00 0.91 C ATOM 913 C ASP A 62 7.474 12.307 -0.816 1.00 1.30 C ATOM 914 O ASP A 62 7.468 11.475 -1.742 1.00 1.77 O ATOM 915 CB ASP A 62 9.404 11.192 0.319 1.00 1.59 C ATOM 916 CG ASP A 62 10.117 10.910 1.626 1.00 2.26 C ATOM 917 OD1 ASP A 62 9.819 9.878 2.262 1.00 2.89 O ATOM 918 OD2 ASP A 62 10.984 11.720 2.025 1.00 2.71 O ATOM 919 OXT ASP A 62 6.996 13.454 -0.935 1.00 2.09 O ATOM 0 H ASP A 62 6.902 10.176 0.719 1.00 0.65 H new ATOM 0 HA ASP A 62 8.237 12.791 1.125 1.00 0.91 H new ATOM 0 HB2 ASP A 62 9.239 10.254 -0.211 1.00 1.59 H new ATOM 0 HB3 ASP A 62 10.043 11.807 -0.314 1.00 1.59 H new