USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 408 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 49 THR OG1 : rot 180:sc= -0.488 USER MOD Set 1.2: A 51 THR OG1 : rot 34:sc= 0.468 USER MOD Single : A 2 THR OG1 : rot 34:sc= 0.192 USER MOD Single : A 3 TYR OH : rot 177:sc= -1.06 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -158:sc= -0.0326 (180deg=-0.611) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.184 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -62:sc= -1.4 USER MOD Single : A 28 LYS NZ :NH3+ -129:sc= -1.55 (180deg=-4.06!) USER MOD Single : A 31 LYS NZ :NH3+ -146:sc= -1.53 (180deg=-4.7!) USER MOD Single : A 32 GLN : amide:sc=-0.000812 K(o=-0.00081,f=-1.7!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.396 K(o=-0.4,f=-2.1!) USER MOD Single : A 37 ASN : amide:sc= -1.71! C(o=-1.7!,f=-4.2!) USER MOD Single : A 44 THR OG1 : rot -50:sc= -0.304 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.422 USER MOD Single : A 50 LYS NZ :NH3+ 151:sc= -0.204 (180deg=-0.998) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N THR A 2 -9.857 -3.217 6.748 1.00 0.23 N ATOM 21 CA THR A 2 -8.490 -2.671 6.998 1.00 0.19 C ATOM 22 C THR A 2 -7.516 -3.209 5.946 1.00 0.15 C ATOM 23 O THR A 2 -7.456 -4.396 5.691 1.00 0.20 O ATOM 24 CB THR A 2 -8.018 -3.099 8.391 1.00 0.20 C ATOM 25 OG1 THR A 2 -8.997 -2.736 9.354 1.00 0.31 O ATOM 26 CG2 THR A 2 -6.695 -2.404 8.718 1.00 0.23 C ATOM 0 HA THR A 2 -8.521 -1.583 6.938 1.00 0.19 H new ATOM 0 HB THR A 2 -7.873 -4.179 8.410 1.00 0.20 H new ATOM 0 HG1 THR A 2 -9.890 -2.815 8.958 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.359 -2.709 9.709 1.00 0.23 H new ATOM 0 HG22 THR A 2 -5.945 -2.684 7.979 1.00 0.23 H new ATOM 0 HG23 THR A 2 -6.837 -1.323 8.699 1.00 0.23 H new ATOM 34 N TYR A 3 -6.738 -2.340 5.351 1.00 0.10 N ATOM 35 CA TYR A 3 -5.736 -2.773 4.325 1.00 0.08 C ATOM 36 C TYR A 3 -4.343 -2.558 4.910 1.00 0.09 C ATOM 37 O TYR A 3 -4.138 -1.656 5.698 1.00 0.18 O ATOM 38 CB TYR A 3 -5.878 -1.911 3.068 1.00 0.08 C ATOM 39 CG TYR A 3 -7.237 -2.119 2.447 1.00 0.09 C ATOM 40 CD1 TYR A 3 -8.326 -1.348 2.870 1.00 0.12 C ATOM 41 CD2 TYR A 3 -7.405 -3.072 1.436 1.00 0.11 C ATOM 42 CE1 TYR A 3 -9.584 -1.532 2.284 1.00 0.15 C ATOM 43 CE2 TYR A 3 -8.662 -3.257 0.851 1.00 0.14 C ATOM 44 CZ TYR A 3 -9.751 -2.488 1.274 1.00 0.15 C ATOM 45 OH TYR A 3 -10.991 -2.669 0.695 1.00 0.19 O ATOM 0 H TYR A 3 -6.754 -1.337 5.534 1.00 0.10 H new ATOM 0 HA TYR A 3 -5.895 -3.819 4.065 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -5.743 -0.860 3.322 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.099 -2.169 2.351 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -8.196 -0.611 3.649 1.00 0.12 H new ATOM 0 HD2 TYR A 3 -6.564 -3.665 1.107 1.00 0.11 H new ATOM 0 HE1 TYR A 3 -10.425 -0.938 2.610 1.00 0.15 H new ATOM 0 HE2 TYR A 3 -8.792 -3.994 0.072 1.00 0.14 H new ATOM 0 HH TYR A 3 -10.924 -3.335 -0.021 1.00 0.19 H new ATOM 55 N LYS A 4 -3.378 -3.369 4.541 1.00 0.10 N ATOM 56 CA LYS A 4 -1.991 -3.205 5.081 1.00 0.10 C ATOM 57 C LYS A 4 -1.047 -2.860 3.934 1.00 0.10 C ATOM 58 O LYS A 4 -1.157 -3.392 2.847 1.00 0.11 O ATOM 59 CB LYS A 4 -1.536 -4.511 5.739 1.00 0.12 C ATOM 60 CG LYS A 4 -0.150 -4.314 6.360 1.00 0.23 C ATOM 61 CD LYS A 4 0.313 -5.614 7.019 1.00 0.45 C ATOM 62 CE LYS A 4 1.697 -5.404 7.636 1.00 1.22 C ATOM 63 NZ LYS A 4 2.248 -6.714 8.081 1.00 1.98 N ATOM 0 H LYS A 4 -3.494 -4.142 3.885 1.00 0.10 H new ATOM 0 HA LYS A 4 -1.980 -2.406 5.822 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.250 -4.813 6.505 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.505 -5.311 5.000 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.562 -4.011 5.593 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.183 -3.513 7.099 1.00 0.23 H new ATOM 0 HD2 LYS A 4 -0.398 -5.919 7.787 1.00 0.45 H new ATOM 0 HD3 LYS A 4 0.349 -6.416 6.282 1.00 0.45 H new ATOM 0 HE2 LYS A 4 2.365 -4.945 6.908 1.00 1.22 H new ATOM 0 HE3 LYS A 4 1.629 -4.720 8.482 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 3.189 -6.570 8.500 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 1.614 -7.135 8.790 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 2.327 -7.353 7.264 1.00 1.98 H new ATOM 77 N LEU A 5 -0.117 -1.970 4.173 1.00 0.11 N ATOM 78 CA LEU A 5 0.859 -1.567 3.116 1.00 0.11 C ATOM 79 C LEU A 5 2.279 -1.810 3.621 1.00 0.11 C ATOM 80 O LEU A 5 2.657 -1.347 4.679 1.00 0.12 O ATOM 81 CB LEU A 5 0.670 -0.072 2.801 1.00 0.11 C ATOM 82 CG LEU A 5 1.826 0.460 1.931 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.929 -0.355 0.640 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.560 1.927 1.584 1.00 0.13 C ATOM 0 H LEU A 5 0.009 -1.499 5.069 1.00 0.11 H new ATOM 0 HA LEU A 5 0.692 -2.154 2.213 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.278 0.077 2.284 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.619 0.495 3.730 1.00 0.11 H new ATOM 0 HG LEU A 5 2.761 0.372 2.484 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.748 0.028 0.032 1.00 0.13 H new ATOM 0 HD12 LEU A 5 2.116 -1.401 0.884 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.995 -0.274 0.083 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.375 2.309 0.969 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.622 2.007 1.035 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.494 2.512 2.502 1.00 0.13 H new ATOM 96 N ILE A 6 3.079 -2.498 2.848 1.00 0.11 N ATOM 97 CA ILE A 6 4.496 -2.740 3.243 1.00 0.13 C ATOM 98 C ILE A 6 5.371 -1.905 2.320 1.00 0.10 C ATOM 99 O ILE A 6 5.284 -2.004 1.112 1.00 0.10 O ATOM 100 CB ILE A 6 4.854 -4.223 3.074 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.954 -5.100 3.984 1.00 0.30 C ATOM 102 CG2 ILE A 6 6.329 -4.421 3.454 1.00 0.36 C ATOM 103 CD1 ILE A 6 2.724 -5.581 3.206 1.00 0.33 C ATOM 0 H ILE A 6 2.808 -2.905 1.953 1.00 0.11 H new ATOM 0 HA ILE A 6 4.647 -2.469 4.288 1.00 0.13 H new ATOM 0 HB ILE A 6 4.693 -4.521 2.038 1.00 0.16 H new ATOM 0 HG12 ILE A 6 4.520 -5.957 4.350 1.00 0.30 H new ATOM 0 HG13 ILE A 6 3.640 -4.528 4.857 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.597 -5.471 3.338 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.957 -3.813 2.803 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.481 -4.120 4.490 1.00 0.36 H new ATOM 0 HD11 ILE A 6 2.100 -6.195 3.855 1.00 0.33 H new ATOM 0 HD12 ILE A 6 2.151 -4.720 2.862 1.00 0.33 H new ATOM 0 HD13 ILE A 6 3.044 -6.170 2.347 1.00 0.33 H new ATOM 115 N LEU A 7 6.210 -1.074 2.873 1.00 0.11 N ATOM 116 CA LEU A 7 7.089 -0.216 2.028 1.00 0.12 C ATOM 117 C LEU A 7 8.492 -0.809 2.009 1.00 0.11 C ATOM 118 O LEU A 7 9.166 -0.851 3.020 1.00 0.14 O ATOM 119 CB LEU A 7 7.149 1.189 2.634 1.00 0.16 C ATOM 120 CG LEU A 7 5.779 1.871 2.520 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.786 3.164 3.344 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.455 2.192 1.047 1.00 0.25 C ATOM 0 H LEU A 7 6.326 -0.951 3.879 1.00 0.11 H new ATOM 0 HA LEU A 7 6.693 -0.166 1.014 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.449 1.130 3.680 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.904 1.784 2.120 1.00 0.16 H new ATOM 0 HG LEU A 7 5.014 1.195 2.902 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.814 3.651 3.265 1.00 0.25 H new ATOM 0 HD12 LEU A 7 5.990 2.929 4.389 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.559 3.833 2.965 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.480 2.675 0.986 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.217 2.860 0.644 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.439 1.268 0.468 1.00 0.25 H new ATOM 134 N ASN A 8 8.954 -1.243 0.864 1.00 0.10 N ATOM 135 CA ASN A 8 10.331 -1.810 0.759 1.00 0.11 C ATOM 136 C ASN A 8 11.154 -0.860 -0.104 1.00 0.12 C ATOM 137 O ASN A 8 11.517 -1.176 -1.219 1.00 0.14 O ATOM 138 CB ASN A 8 10.273 -3.186 0.089 1.00 0.12 C ATOM 139 CG ASN A 8 9.438 -4.139 0.946 1.00 0.15 C ATOM 140 OD1 ASN A 8 9.656 -4.253 2.136 1.00 0.18 O ATOM 141 ND2 ASN A 8 8.488 -4.838 0.388 1.00 0.17 N ATOM 0 H ASN A 8 8.430 -1.228 -0.011 1.00 0.10 H new ATOM 0 HA ASN A 8 10.776 -1.921 1.748 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.837 -3.099 -0.906 1.00 0.12 H new ATOM 0 HB3 ASN A 8 11.280 -3.583 -0.038 1.00 0.12 H new ATOM 0 HD21 ASN A 8 7.929 -5.479 0.951 1.00 0.17 H new ATOM 0 HD22 ASN A 8 8.304 -4.743 -0.611 1.00 0.17 H new ATOM 148 N GLY A 9 11.467 0.295 0.410 1.00 0.14 N ATOM 149 CA GLY A 9 12.286 1.257 -0.370 1.00 0.18 C ATOM 150 C GLY A 9 13.746 0.829 -0.295 1.00 0.20 C ATOM 151 O GLY A 9 14.114 0.002 0.516 1.00 0.24 O ATOM 0 H GLY A 9 11.190 0.613 1.338 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.953 1.283 -1.407 1.00 0.18 H new ATOM 0 HA3 GLY A 9 12.167 2.265 0.028 1.00 0.18 H new ATOM 155 N LYS A 10 14.586 1.392 -1.107 1.00 0.24 N ATOM 156 CA LYS A 10 16.022 1.019 -1.043 1.00 0.30 C ATOM 157 C LYS A 10 16.574 1.518 0.294 1.00 0.34 C ATOM 158 O LYS A 10 17.387 0.874 0.927 1.00 0.52 O ATOM 159 CB LYS A 10 16.773 1.680 -2.207 1.00 0.38 C ATOM 160 CG LYS A 10 16.170 1.223 -3.550 1.00 1.13 C ATOM 161 CD LYS A 10 16.717 -0.166 -3.958 1.00 1.51 C ATOM 162 CE LYS A 10 17.963 -0.007 -4.835 1.00 2.19 C ATOM 163 NZ LYS A 10 18.510 -1.353 -5.162 1.00 2.71 N ATOM 0 H LYS A 10 14.345 2.091 -1.810 1.00 0.24 H new ATOM 0 HA LYS A 10 16.147 -0.061 -1.120 1.00 0.30 H new ATOM 0 HB2 LYS A 10 16.711 2.765 -2.121 1.00 0.38 H new ATOM 0 HB3 LYS A 10 17.830 1.417 -2.165 1.00 0.38 H new ATOM 0 HG2 LYS A 10 15.084 1.181 -3.470 1.00 1.13 H new ATOM 0 HG3 LYS A 10 16.404 1.952 -4.325 1.00 1.13 H new ATOM 0 HD2 LYS A 10 16.962 -0.745 -3.067 1.00 1.51 H new ATOM 0 HD3 LYS A 10 15.951 -0.722 -4.499 1.00 1.51 H new ATOM 0 HE2 LYS A 10 17.711 0.528 -5.751 1.00 2.19 H new ATOM 0 HE3 LYS A 10 18.714 0.587 -4.315 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 19.356 -1.249 -5.757 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 18.764 -1.847 -4.283 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 17.792 -1.904 -5.674 1.00 2.71 H new ATOM 177 N THR A 11 16.116 2.669 0.721 1.00 0.41 N ATOM 178 CA THR A 11 16.581 3.250 2.022 1.00 0.53 C ATOM 179 C THR A 11 15.384 3.437 2.960 1.00 0.44 C ATOM 180 O THR A 11 15.539 3.574 4.157 1.00 0.49 O ATOM 181 CB THR A 11 17.234 4.610 1.762 1.00 0.71 C ATOM 182 OG1 THR A 11 16.280 5.487 1.179 1.00 0.78 O ATOM 183 CG2 THR A 11 18.417 4.436 0.809 1.00 0.92 C ATOM 0 H THR A 11 15.433 3.237 0.220 1.00 0.41 H new ATOM 0 HA THR A 11 17.302 2.575 2.483 1.00 0.53 H new ATOM 0 HB THR A 11 17.588 5.030 2.704 1.00 0.71 H new ATOM 0 HG1 THR A 11 16.696 6.359 1.013 1.00 0.78 H new ATOM 0 HG21 THR A 11 18.881 5.405 0.625 1.00 0.92 H new ATOM 0 HG22 THR A 11 19.148 3.762 1.256 1.00 0.92 H new ATOM 0 HG23 THR A 11 18.066 4.016 -0.134 1.00 0.92 H new ATOM 191 N LEU A 12 14.189 3.450 2.424 1.00 0.33 N ATOM 192 CA LEU A 12 12.972 3.633 3.280 1.00 0.30 C ATOM 193 C LEU A 12 12.317 2.272 3.539 1.00 0.30 C ATOM 194 O LEU A 12 11.901 1.597 2.617 1.00 0.60 O ATOM 195 CB LEU A 12 11.984 4.551 2.546 1.00 0.35 C ATOM 196 CG LEU A 12 10.717 4.774 3.389 1.00 0.46 C ATOM 197 CD1 LEU A 12 11.068 5.522 4.686 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.718 5.604 2.575 1.00 0.55 C ATOM 0 H LEU A 12 14.001 3.342 1.427 1.00 0.33 H new ATOM 0 HA LEU A 12 13.253 4.080 4.234 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.459 5.509 2.335 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.715 4.110 1.586 1.00 0.35 H new ATOM 0 HG LEU A 12 10.280 3.809 3.647 1.00 0.46 H new ATOM 0 HD11 LEU A 12 10.163 5.674 5.275 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.782 4.934 5.263 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.508 6.489 4.441 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.816 5.768 3.164 1.00 0.55 H new ATOM 0 HD22 LEU A 12 10.165 6.565 2.321 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.462 5.070 1.660 1.00 0.55 H new ATOM 210 N LYS A 13 12.205 1.870 4.784 1.00 0.20 N ATOM 211 CA LYS A 13 11.557 0.559 5.110 1.00 0.18 C ATOM 212 C LYS A 13 10.547 0.745 6.244 1.00 0.21 C ATOM 213 O LYS A 13 10.854 1.279 7.291 1.00 0.29 O ATOM 214 CB LYS A 13 12.622 -0.457 5.527 1.00 0.20 C ATOM 215 CG LYS A 13 13.422 -0.882 4.295 1.00 0.28 C ATOM 216 CD LYS A 13 14.491 -1.898 4.701 1.00 0.81 C ATOM 217 CE LYS A 13 15.265 -2.342 3.459 1.00 1.32 C ATOM 218 NZ LYS A 13 14.342 -3.061 2.534 1.00 2.02 N ATOM 0 H LYS A 13 12.537 2.397 5.592 1.00 0.20 H new ATOM 0 HA LYS A 13 11.037 0.190 4.226 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.286 -0.020 6.273 1.00 0.20 H new ATOM 0 HB3 LYS A 13 12.152 -1.326 5.988 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.757 -1.318 3.550 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.890 -0.012 3.835 1.00 0.28 H new ATOM 0 HD2 LYS A 13 15.171 -1.456 5.429 1.00 0.81 H new ATOM 0 HD3 LYS A 13 14.027 -2.759 5.181 1.00 0.81 H new ATOM 0 HE2 LYS A 13 15.699 -1.477 2.958 1.00 1.32 H new ATOM 0 HE3 LYS A 13 16.092 -2.993 3.745 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 14.894 -3.672 1.899 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 13.681 -3.643 3.087 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 13.807 -2.370 1.971 1.00 2.02 H new ATOM 232 N GLY A 14 9.344 0.299 6.032 1.00 0.19 N ATOM 233 CA GLY A 14 8.307 0.443 7.092 1.00 0.24 C ATOM 234 C GLY A 14 6.970 -0.112 6.603 1.00 0.20 C ATOM 235 O GLY A 14 6.862 -0.652 5.521 1.00 0.19 O ATOM 0 H GLY A 14 9.032 -0.158 5.175 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.621 -0.086 7.992 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.196 1.493 7.362 1.00 0.24 H new ATOM 239 N GLU A 15 5.945 0.026 7.403 1.00 0.19 N ATOM 240 CA GLU A 15 4.602 -0.482 7.003 1.00 0.18 C ATOM 241 C GLU A 15 3.520 0.393 7.639 1.00 0.18 C ATOM 242 O GLU A 15 3.753 1.076 8.616 1.00 0.24 O ATOM 243 CB GLU A 15 4.445 -1.935 7.473 1.00 0.23 C ATOM 244 CG GLU A 15 4.567 -2.021 9.013 1.00 0.43 C ATOM 245 CD GLU A 15 3.178 -1.968 9.662 1.00 0.86 C ATOM 246 OE1 GLU A 15 2.276 -1.425 9.048 1.00 1.51 O ATOM 247 OE2 GLU A 15 3.042 -2.477 10.764 1.00 1.68 O ATOM 0 H GLU A 15 5.982 0.471 8.320 1.00 0.19 H new ATOM 0 HA GLU A 15 4.502 -0.445 5.918 1.00 0.18 H new ATOM 0 HB2 GLU A 15 3.477 -2.324 7.156 1.00 0.23 H new ATOM 0 HB3 GLU A 15 5.207 -2.559 7.006 1.00 0.23 H new ATOM 0 HG2 GLU A 15 5.072 -2.946 9.293 1.00 0.43 H new ATOM 0 HG3 GLU A 15 5.180 -1.199 9.382 1.00 0.43 H new ATOM 254 N THR A 16 2.339 0.381 7.084 1.00 0.16 N ATOM 255 CA THR A 16 1.237 1.217 7.646 1.00 0.17 C ATOM 256 C THR A 16 -0.113 0.583 7.312 1.00 0.16 C ATOM 257 O THR A 16 -0.197 -0.350 6.537 1.00 0.25 O ATOM 258 CB THR A 16 1.311 2.625 7.047 1.00 0.18 C ATOM 259 OG1 THR A 16 0.273 3.425 7.595 1.00 0.34 O ATOM 260 CG2 THR A 16 1.157 2.550 5.528 1.00 0.30 C ATOM 0 H THR A 16 2.088 -0.172 6.264 1.00 0.16 H new ATOM 0 HA THR A 16 1.343 1.278 8.729 1.00 0.17 H new ATOM 0 HB THR A 16 2.277 3.070 7.285 1.00 0.18 H new ATOM 0 HG1 THR A 16 0.320 4.327 7.214 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.210 3.554 5.107 1.00 0.30 H new ATOM 0 HG22 THR A 16 1.957 1.939 5.111 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.193 2.104 5.282 1.00 0.30 H new ATOM 268 N THR A 17 -1.173 1.080 7.900 1.00 0.15 N ATOM 269 CA THR A 17 -2.532 0.514 7.637 1.00 0.14 C ATOM 270 C THR A 17 -3.536 1.658 7.486 1.00 0.15 C ATOM 271 O THR A 17 -3.303 2.766 7.925 1.00 0.21 O ATOM 272 CB THR A 17 -2.953 -0.365 8.817 1.00 0.16 C ATOM 273 OG1 THR A 17 -3.028 0.431 9.991 1.00 0.19 O ATOM 274 CG2 THR A 17 -1.931 -1.484 9.023 1.00 0.20 C ATOM 0 H THR A 17 -1.154 1.860 8.557 1.00 0.15 H new ATOM 0 HA THR A 17 -2.508 -0.080 6.724 1.00 0.14 H new ATOM 0 HB THR A 17 -3.928 -0.806 8.609 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.299 -0.128 10.749 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.237 -2.106 9.864 1.00 0.20 H new ATOM 0 HG22 THR A 17 -1.874 -2.095 8.122 1.00 0.20 H new ATOM 0 HG23 THR A 17 -0.953 -1.050 9.229 1.00 0.20 H new ATOM 282 N THR A 18 -4.654 1.392 6.873 1.00 0.13 N ATOM 283 CA THR A 18 -5.680 2.458 6.697 1.00 0.16 C ATOM 284 C THR A 18 -7.054 1.807 6.538 1.00 0.14 C ATOM 285 O THR A 18 -7.161 0.647 6.194 1.00 0.12 O ATOM 286 CB THR A 18 -5.348 3.293 5.448 1.00 0.19 C ATOM 287 OG1 THR A 18 -6.107 4.493 5.473 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.684 2.508 4.171 1.00 0.18 C ATOM 0 H THR A 18 -4.903 0.482 6.485 1.00 0.13 H new ATOM 0 HA THR A 18 -5.686 3.112 7.569 1.00 0.16 H new ATOM 0 HB THR A 18 -4.282 3.522 5.450 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.897 5.029 4.680 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.443 3.114 3.297 1.00 0.18 H new ATOM 0 HG22 THR A 18 -5.101 1.587 4.146 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.747 2.265 4.162 1.00 0.18 H new ATOM 296 N GLU A 19 -8.103 2.550 6.772 1.00 0.17 N ATOM 297 CA GLU A 19 -9.482 1.994 6.623 1.00 0.19 C ATOM 298 C GLU A 19 -10.109 2.595 5.365 1.00 0.20 C ATOM 299 O GLU A 19 -10.011 3.780 5.118 1.00 0.28 O ATOM 300 CB GLU A 19 -10.314 2.369 7.852 1.00 0.27 C ATOM 301 CG GLU A 19 -9.717 1.691 9.088 1.00 1.13 C ATOM 302 CD GLU A 19 -10.530 2.068 10.327 1.00 1.66 C ATOM 303 OE1 GLU A 19 -11.512 2.776 10.175 1.00 2.22 O ATOM 304 OE2 GLU A 19 -10.155 1.645 11.408 1.00 2.16 O ATOM 0 H GLU A 19 -8.064 3.527 7.063 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.449 0.908 6.537 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -10.323 3.451 7.984 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -11.349 2.056 7.715 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -9.717 0.609 8.957 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -8.679 1.996 9.216 1.00 1.13 H new ATOM 311 N ALA A 20 -10.746 1.788 4.563 1.00 0.20 N ATOM 312 CA ALA A 20 -11.369 2.319 3.314 1.00 0.24 C ATOM 313 C ALA A 20 -12.602 1.486 2.959 1.00 0.28 C ATOM 314 O ALA A 20 -12.682 0.312 3.262 1.00 0.39 O ATOM 315 CB ALA A 20 -10.347 2.251 2.170 1.00 0.25 C ATOM 0 H ALA A 20 -10.863 0.786 4.716 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.672 3.354 3.468 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.798 2.638 1.256 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.474 2.851 2.426 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -10.043 1.216 2.015 1.00 0.25 H new ATOM 321 N VAL A 21 -13.568 2.094 2.330 1.00 0.27 N ATOM 322 CA VAL A 21 -14.807 1.351 1.964 1.00 0.33 C ATOM 323 C VAL A 21 -14.470 0.211 1.004 1.00 0.29 C ATOM 324 O VAL A 21 -15.147 -0.797 0.968 1.00 0.38 O ATOM 325 CB VAL A 21 -15.797 2.309 1.299 1.00 0.39 C ATOM 326 CG1 VAL A 21 -16.180 3.416 2.285 1.00 0.48 C ATOM 327 CG2 VAL A 21 -15.147 2.932 0.062 1.00 0.55 C ATOM 0 H VAL A 21 -13.554 3.075 2.053 1.00 0.27 H new ATOM 0 HA VAL A 21 -15.254 0.933 2.866 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.692 1.760 1.005 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.885 4.098 1.810 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.641 2.973 3.168 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -15.286 3.966 2.580 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.851 3.615 -0.414 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -14.253 3.480 0.358 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.874 2.145 -0.641 1.00 0.55 H new ATOM 337 N ASP A 22 -13.439 0.356 0.214 1.00 0.23 N ATOM 338 CA ASP A 22 -13.092 -0.734 -0.744 1.00 0.24 C ATOM 339 C ASP A 22 -11.622 -0.630 -1.157 1.00 0.20 C ATOM 340 O ASP A 22 -10.935 0.319 -0.835 1.00 0.26 O ATOM 341 CB ASP A 22 -13.980 -0.616 -1.984 1.00 0.27 C ATOM 342 CG ASP A 22 -13.647 0.674 -2.734 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.899 1.474 -2.195 1.00 1.16 O ATOM 344 OD2 ASP A 22 -14.151 0.844 -3.832 1.00 0.98 O ATOM 0 H ASP A 22 -12.828 1.173 0.190 1.00 0.23 H new ATOM 0 HA ASP A 22 -13.254 -1.698 -0.261 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.828 -1.477 -2.635 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -15.030 -0.618 -1.693 1.00 0.27 H new ATOM 349 N ALA A 23 -11.139 -1.614 -1.864 1.00 0.19 N ATOM 350 CA ALA A 23 -9.716 -1.604 -2.300 1.00 0.18 C ATOM 351 C ALA A 23 -9.486 -0.492 -3.324 1.00 0.19 C ATOM 352 O ALA A 23 -8.458 0.155 -3.323 1.00 0.26 O ATOM 353 CB ALA A 23 -9.372 -2.952 -2.937 1.00 0.23 C ATOM 0 H ALA A 23 -11.674 -2.430 -2.160 1.00 0.19 H new ATOM 0 HA ALA A 23 -9.080 -1.428 -1.432 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.330 -2.948 -3.257 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.524 -3.748 -2.208 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -10.016 -3.122 -3.800 1.00 0.23 H new ATOM 359 N ALA A 24 -10.422 -0.267 -4.208 1.00 0.22 N ATOM 360 CA ALA A 24 -10.237 0.796 -5.234 1.00 0.24 C ATOM 361 C ALA A 24 -9.868 2.113 -4.553 1.00 0.22 C ATOM 362 O ALA A 24 -9.050 2.860 -5.051 1.00 0.27 O ATOM 363 CB ALA A 24 -11.532 0.970 -6.031 1.00 0.29 C ATOM 0 H ALA A 24 -11.305 -0.774 -4.262 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.433 0.507 -5.911 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.395 1.748 -6.782 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.785 0.031 -6.524 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.339 1.255 -5.356 1.00 0.29 H new ATOM 369 N THR A 25 -10.435 2.409 -3.406 1.00 0.20 N ATOM 370 CA THR A 25 -10.089 3.668 -2.691 1.00 0.21 C ATOM 371 C THR A 25 -8.696 3.547 -2.086 1.00 0.17 C ATOM 372 O THR A 25 -7.949 4.504 -2.023 1.00 0.23 O ATOM 373 CB THR A 25 -11.114 3.942 -1.591 1.00 0.25 C ATOM 374 OG1 THR A 25 -11.343 2.751 -0.852 1.00 0.44 O ATOM 375 CG2 THR A 25 -12.423 4.421 -2.222 1.00 0.36 C ATOM 0 H THR A 25 -11.127 1.825 -2.936 1.00 0.20 H new ATOM 0 HA THR A 25 -10.101 4.497 -3.399 1.00 0.21 H new ATOM 0 HB THR A 25 -10.735 4.714 -0.921 1.00 0.25 H new ATOM 0 HG1 THR A 25 -11.710 2.063 -1.446 1.00 0.44 H new ATOM 0 HG21 THR A 25 -13.155 4.617 -1.438 1.00 0.36 H new ATOM 0 HG22 THR A 25 -12.242 5.336 -2.786 1.00 0.36 H new ATOM 0 HG23 THR A 25 -12.807 3.652 -2.892 1.00 0.36 H new ATOM 383 N ALA A 26 -8.332 2.371 -1.645 1.00 0.12 N ATOM 384 CA ALA A 26 -6.982 2.188 -1.054 1.00 0.12 C ATOM 385 C ALA A 26 -5.942 2.533 -2.115 1.00 0.13 C ATOM 386 O ALA A 26 -4.929 3.146 -1.842 1.00 0.18 O ATOM 387 CB ALA A 26 -6.828 0.734 -0.614 1.00 0.12 C ATOM 0 H ALA A 26 -8.913 1.533 -1.670 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.846 2.836 -0.188 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.840 0.588 -0.178 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.590 0.496 0.128 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.944 0.078 -1.477 1.00 0.12 H new ATOM 393 N GLU A 27 -6.192 2.134 -3.319 1.00 0.13 N ATOM 394 CA GLU A 27 -5.213 2.431 -4.400 1.00 0.17 C ATOM 395 C GLU A 27 -4.938 3.934 -4.434 1.00 0.18 C ATOM 396 O GLU A 27 -3.803 4.369 -4.456 1.00 0.27 O ATOM 397 CB GLU A 27 -5.812 1.987 -5.736 1.00 0.21 C ATOM 398 CG GLU A 27 -5.865 0.459 -5.785 1.00 0.30 C ATOM 399 CD GLU A 27 -6.479 0.009 -7.110 1.00 0.31 C ATOM 400 OE1 GLU A 27 -6.991 0.857 -7.822 1.00 1.06 O ATOM 401 OE2 GLU A 27 -6.432 -1.178 -7.390 1.00 1.03 O ATOM 0 H GLU A 27 -7.024 1.618 -3.607 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.278 1.900 -4.218 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.814 2.401 -5.854 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -5.211 2.368 -6.561 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.862 0.047 -5.679 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.455 0.079 -4.951 1.00 0.30 H new ATOM 408 N LYS A 28 -5.968 4.729 -4.438 1.00 0.17 N ATOM 409 CA LYS A 28 -5.784 6.205 -4.469 1.00 0.21 C ATOM 410 C LYS A 28 -5.086 6.688 -3.191 1.00 0.19 C ATOM 411 O LYS A 28 -4.229 7.548 -3.228 1.00 0.23 O ATOM 412 CB LYS A 28 -7.162 6.860 -4.558 1.00 0.28 C ATOM 413 CG LYS A 28 -7.015 8.381 -4.593 1.00 1.25 C ATOM 414 CD LYS A 28 -8.378 9.020 -4.887 1.00 1.32 C ATOM 415 CE LYS A 28 -9.351 8.760 -3.728 1.00 1.98 C ATOM 416 NZ LYS A 28 -9.977 7.417 -3.890 1.00 2.67 N ATOM 0 H LYS A 28 -6.939 4.417 -4.421 1.00 0.17 H new ATOM 0 HA LYS A 28 -5.168 6.473 -5.328 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -7.681 6.516 -5.453 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -7.770 6.564 -3.703 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -6.630 8.742 -3.639 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -6.294 8.670 -5.357 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -8.259 10.093 -5.037 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -8.786 8.612 -5.812 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -8.821 8.813 -2.777 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -10.121 9.531 -3.707 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -11.011 7.504 -3.814 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -9.730 7.029 -4.823 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -9.628 6.779 -3.147 1.00 2.67 H new ATOM 430 N VAL A 29 -5.473 6.164 -2.060 1.00 0.18 N ATOM 431 CA VAL A 29 -4.862 6.620 -0.775 1.00 0.18 C ATOM 432 C VAL A 29 -3.404 6.158 -0.655 1.00 0.15 C ATOM 433 O VAL A 29 -2.522 6.942 -0.365 1.00 0.18 O ATOM 434 CB VAL A 29 -5.677 6.048 0.393 1.00 0.18 C ATOM 435 CG1 VAL A 29 -4.957 6.314 1.718 1.00 0.20 C ATOM 436 CG2 VAL A 29 -7.056 6.714 0.423 1.00 0.23 C ATOM 0 H VAL A 29 -6.186 5.440 -1.968 1.00 0.18 H new ATOM 0 HA VAL A 29 -4.874 7.710 -0.752 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.788 4.972 0.257 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.544 5.904 2.540 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -3.976 5.839 1.701 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.838 7.388 1.858 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.637 6.310 1.252 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -6.938 7.790 0.553 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.576 6.517 -0.515 1.00 0.23 H new ATOM 446 N PHE A 30 -3.141 4.894 -0.838 1.00 0.10 N ATOM 447 CA PHE A 30 -1.738 4.406 -0.687 1.00 0.09 C ATOM 448 C PHE A 30 -0.818 5.009 -1.757 1.00 0.10 C ATOM 449 O PHE A 30 0.312 5.355 -1.477 1.00 0.15 O ATOM 450 CB PHE A 30 -1.680 2.871 -0.778 1.00 0.10 C ATOM 451 CG PHE A 30 -2.192 2.215 0.499 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.639 2.541 1.753 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.208 1.250 0.425 1.00 0.10 C ATOM 454 CE1 PHE A 30 -2.104 1.907 2.911 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.668 0.622 1.590 1.00 0.10 C ATOM 456 CZ PHE A 30 -3.115 0.950 2.829 1.00 0.10 C ATOM 0 H PHE A 30 -3.829 4.182 -1.083 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.391 4.724 0.296 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.276 2.533 -1.626 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.653 2.555 -0.964 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.855 3.281 1.821 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.636 0.991 -0.532 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.679 2.160 3.871 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.452 -0.118 1.529 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.470 0.462 3.725 1.00 0.10 H new ATOM 466 N LYS A 31 -1.266 5.136 -2.975 1.00 0.10 N ATOM 467 CA LYS A 31 -0.363 5.713 -4.013 1.00 0.12 C ATOM 468 C LYS A 31 -0.008 7.160 -3.658 1.00 0.13 C ATOM 469 O LYS A 31 1.126 7.571 -3.799 1.00 0.16 O ATOM 470 CB LYS A 31 -1.022 5.646 -5.401 1.00 0.13 C ATOM 471 CG LYS A 31 -0.870 4.227 -5.982 1.00 0.21 C ATOM 472 CD LYS A 31 -1.405 4.168 -7.436 1.00 0.67 C ATOM 473 CE LYS A 31 -2.836 3.624 -7.453 1.00 1.32 C ATOM 474 NZ LYS A 31 -2.844 2.253 -6.869 1.00 2.07 N ATOM 0 H LYS A 31 -2.198 4.872 -3.294 1.00 0.10 H new ATOM 0 HA LYS A 31 0.554 5.125 -4.042 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -2.078 5.907 -5.326 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -0.561 6.374 -6.068 1.00 0.13 H new ATOM 0 HG2 LYS A 31 0.179 3.932 -5.963 1.00 0.21 H new ATOM 0 HG3 LYS A 31 -1.413 3.515 -5.361 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -1.382 5.163 -7.880 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -0.760 3.533 -8.043 1.00 0.67 H new ATOM 0 HE2 LYS A 31 -3.494 4.279 -6.883 1.00 1.32 H new ATOM 0 HE3 LYS A 31 -3.217 3.600 -8.474 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 -3.562 1.675 -7.351 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 -1.908 1.817 -6.993 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 -3.068 2.309 -5.855 1.00 2.07 H new ATOM 488 N GLN A 32 -0.946 7.938 -3.186 1.00 0.13 N ATOM 489 CA GLN A 32 -0.611 9.343 -2.822 1.00 0.16 C ATOM 490 C GLN A 32 0.271 9.334 -1.574 1.00 0.16 C ATOM 491 O GLN A 32 1.251 10.048 -1.484 1.00 0.19 O ATOM 492 CB GLN A 32 -1.899 10.123 -2.554 1.00 0.19 C ATOM 493 CG GLN A 32 -2.641 10.326 -3.876 1.00 0.28 C ATOM 494 CD GLN A 32 -4.029 10.907 -3.607 1.00 1.02 C ATOM 495 OE1 GLN A 32 -4.488 10.923 -2.481 1.00 1.84 O ATOM 496 NE2 GLN A 32 -4.725 11.386 -4.602 1.00 1.77 N ATOM 0 H GLN A 32 -1.918 7.665 -3.039 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.075 9.824 -3.640 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.528 9.580 -1.848 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -1.668 11.087 -2.100 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -2.075 10.997 -4.522 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -2.730 9.376 -4.403 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -4.340 11.373 -5.547 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -5.654 11.774 -4.435 1.00 1.77 H new ATOM 505 N TYR A 33 -0.060 8.510 -0.618 1.00 0.14 N ATOM 506 CA TYR A 33 0.764 8.428 0.620 1.00 0.15 C ATOM 507 C TYR A 33 2.181 8.010 0.238 1.00 0.16 C ATOM 508 O TYR A 33 3.155 8.593 0.672 1.00 0.19 O ATOM 509 CB TYR A 33 0.146 7.388 1.561 1.00 0.17 C ATOM 510 CG TYR A 33 0.991 7.244 2.804 1.00 0.19 C ATOM 511 CD1 TYR A 33 2.027 6.304 2.837 1.00 0.22 C ATOM 512 CD2 TYR A 33 0.732 8.041 3.926 1.00 0.21 C ATOM 513 CE1 TYR A 33 2.804 6.159 3.990 1.00 0.25 C ATOM 514 CE2 TYR A 33 1.512 7.897 5.080 1.00 0.24 C ATOM 515 CZ TYR A 33 2.547 6.955 5.112 1.00 0.26 C ATOM 516 OH TYR A 33 3.314 6.811 6.251 1.00 0.30 O ATOM 0 H TYR A 33 -0.868 7.888 -0.642 1.00 0.14 H new ATOM 0 HA TYR A 33 0.794 9.394 1.123 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.866 7.688 1.833 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.068 6.427 1.052 1.00 0.17 H new ATOM 0 HD1 TYR A 33 2.226 5.690 1.971 1.00 0.22 H new ATOM 0 HD2 TYR A 33 -0.068 8.766 3.901 1.00 0.21 H new ATOM 0 HE1 TYR A 33 3.603 5.433 4.015 1.00 0.25 H new ATOM 0 HE2 TYR A 33 1.315 8.513 5.945 1.00 0.24 H new ATOM 0 HH TYR A 33 3.004 7.440 6.936 1.00 0.30 H new ATOM 526 N ALA A 34 2.299 7.007 -0.586 1.00 0.15 N ATOM 527 CA ALA A 34 3.644 6.545 -1.021 1.00 0.18 C ATOM 528 C ALA A 34 4.341 7.668 -1.797 1.00 0.20 C ATOM 529 O ALA A 34 5.518 7.918 -1.626 1.00 0.25 O ATOM 530 CB ALA A 34 3.477 5.314 -1.918 1.00 0.20 C ATOM 0 H ALA A 34 1.516 6.485 -0.979 1.00 0.15 H new ATOM 0 HA ALA A 34 4.250 6.285 -0.153 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.457 4.966 -2.244 1.00 0.20 H new ATOM 0 HB2 ALA A 34 2.977 4.522 -1.360 1.00 0.20 H new ATOM 0 HB3 ALA A 34 2.878 5.577 -2.789 1.00 0.20 H new ATOM 536 N ASN A 35 3.621 8.345 -2.652 1.00 0.20 N ATOM 537 CA ASN A 35 4.243 9.445 -3.440 1.00 0.25 C ATOM 538 C ASN A 35 4.782 10.506 -2.481 1.00 0.26 C ATOM 539 O ASN A 35 5.851 11.049 -2.673 1.00 0.33 O ATOM 540 CB ASN A 35 3.192 10.073 -4.359 1.00 0.29 C ATOM 541 CG ASN A 35 3.830 11.202 -5.169 1.00 0.48 C ATOM 542 OD1 ASN A 35 5.037 11.338 -5.195 1.00 1.11 O ATOM 543 ND2 ASN A 35 3.067 12.021 -5.841 1.00 1.23 N ATOM 0 H ASN A 35 2.631 8.183 -2.837 1.00 0.20 H new ATOM 0 HA ASN A 35 5.059 9.048 -4.044 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.782 9.318 -5.029 1.00 0.29 H new ATOM 0 HB3 ASN A 35 2.362 10.460 -3.768 1.00 0.29 H new ATOM 0 HD21 ASN A 35 3.484 12.774 -6.387 1.00 1.23 H new ATOM 0 HD22 ASN A 35 2.054 11.907 -5.820 1.00 1.23 H new ATOM 550 N ASP A 36 4.045 10.805 -1.449 1.00 0.26 N ATOM 551 CA ASP A 36 4.510 11.829 -0.475 1.00 0.30 C ATOM 552 C ASP A 36 5.755 11.314 0.249 1.00 0.32 C ATOM 553 O ASP A 36 6.511 12.075 0.819 1.00 0.45 O ATOM 554 CB ASP A 36 3.406 12.107 0.548 1.00 0.38 C ATOM 555 CG ASP A 36 2.255 12.852 -0.131 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.480 13.406 -1.195 1.00 1.19 O ATOM 557 OD2 ASP A 36 1.169 12.852 0.422 1.00 1.29 O ATOM 0 H ASP A 36 3.140 10.384 -1.238 1.00 0.26 H new ATOM 0 HA ASP A 36 4.750 12.750 -1.007 1.00 0.30 H new ATOM 0 HB2 ASP A 36 3.046 11.170 0.973 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.801 12.701 1.373 1.00 0.38 H new ATOM 562 N ASN A 37 5.973 10.021 0.243 1.00 0.33 N ATOM 563 CA ASN A 37 7.163 9.449 0.944 1.00 0.40 C ATOM 564 C ASN A 37 8.305 9.233 -0.054 1.00 0.42 C ATOM 565 O ASN A 37 9.349 8.714 0.292 1.00 0.59 O ATOM 566 CB ASN A 37 6.779 8.111 1.577 1.00 0.43 C ATOM 567 CG ASN A 37 5.831 8.357 2.752 1.00 0.48 C ATOM 568 OD1 ASN A 37 5.821 9.427 3.326 1.00 0.64 O ATOM 569 ND2 ASN A 37 5.026 7.404 3.136 1.00 0.59 N ATOM 0 H ASN A 37 5.375 9.336 -0.219 1.00 0.33 H new ATOM 0 HA ASN A 37 7.493 10.142 1.717 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.299 7.471 0.837 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.672 7.589 1.920 1.00 0.43 H new ATOM 0 HD21 ASN A 37 4.389 7.558 3.918 1.00 0.59 H new ATOM 0 HD22 ASN A 37 5.034 6.505 2.654 1.00 0.59 H new ATOM 576 N GLY A 38 8.134 9.644 -1.281 1.00 0.32 N ATOM 577 CA GLY A 38 9.228 9.479 -2.280 1.00 0.38 C ATOM 578 C GLY A 38 9.363 8.014 -2.708 1.00 0.39 C ATOM 579 O GLY A 38 10.454 7.536 -2.946 1.00 0.72 O ATOM 0 H GLY A 38 7.286 10.086 -1.634 1.00 0.32 H new ATOM 0 HA2 GLY A 38 9.025 10.100 -3.153 1.00 0.38 H new ATOM 0 HA3 GLY A 38 10.170 9.826 -1.854 1.00 0.38 H new ATOM 583 N VAL A 39 8.269 7.298 -2.820 1.00 0.24 N ATOM 584 CA VAL A 39 8.328 5.861 -3.244 1.00 0.22 C ATOM 585 C VAL A 39 7.596 5.717 -4.585 1.00 0.25 C ATOM 586 O VAL A 39 6.435 6.052 -4.701 1.00 0.40 O ATOM 587 CB VAL A 39 7.634 5.004 -2.183 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.678 3.529 -2.594 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.349 5.188 -0.842 1.00 0.32 C ATOM 0 H VAL A 39 7.330 7.650 -2.634 1.00 0.24 H new ATOM 0 HA VAL A 39 9.363 5.536 -3.353 1.00 0.22 H new ATOM 0 HB VAL A 39 6.593 5.314 -2.089 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.182 2.925 -1.834 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.168 3.402 -3.549 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.715 3.209 -2.692 1.00 0.26 H new ATOM 0 HG21 VAL A 39 7.859 4.580 -0.082 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.390 4.879 -0.939 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.308 6.237 -0.549 1.00 0.32 H new ATOM 599 N ASP A 40 8.263 5.220 -5.598 1.00 0.27 N ATOM 600 CA ASP A 40 7.592 5.059 -6.927 1.00 0.29 C ATOM 601 C ASP A 40 8.191 3.880 -7.700 1.00 0.26 C ATOM 602 O ASP A 40 9.259 3.981 -8.271 1.00 0.36 O ATOM 603 CB ASP A 40 7.775 6.339 -7.747 1.00 0.39 C ATOM 604 CG ASP A 40 6.897 7.452 -7.170 1.00 0.66 C ATOM 605 OD1 ASP A 40 5.819 7.142 -6.692 1.00 1.21 O ATOM 606 OD2 ASP A 40 7.320 8.596 -7.214 1.00 1.33 O ATOM 0 H ASP A 40 9.237 4.920 -5.564 1.00 0.27 H new ATOM 0 HA ASP A 40 6.532 4.867 -6.758 1.00 0.29 H new ATOM 0 HB2 ASP A 40 8.821 6.644 -7.734 1.00 0.39 H new ATOM 0 HB3 ASP A 40 7.510 6.156 -8.788 1.00 0.39 H new ATOM 611 N GLY A 41 7.526 2.755 -7.706 1.00 0.20 N ATOM 612 CA GLY A 41 8.089 1.572 -8.428 1.00 0.22 C ATOM 613 C GLY A 41 6.973 0.618 -8.854 1.00 0.18 C ATOM 614 O GLY A 41 6.018 1.018 -9.489 1.00 0.26 O ATOM 0 H GLY A 41 6.627 2.603 -7.248 1.00 0.20 H new ATOM 0 HA2 GLY A 41 8.644 1.905 -9.305 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.795 1.049 -7.784 1.00 0.22 H new ATOM 618 N GLU A 42 7.090 -0.647 -8.542 1.00 0.13 N ATOM 619 CA GLU A 42 6.043 -1.624 -8.965 1.00 0.15 C ATOM 620 C GLU A 42 5.012 -1.812 -7.857 1.00 0.14 C ATOM 621 O GLU A 42 5.346 -2.052 -6.714 1.00 0.18 O ATOM 622 CB GLU A 42 6.698 -2.970 -9.256 1.00 0.21 C ATOM 623 CG GLU A 42 7.540 -2.871 -10.529 1.00 0.31 C ATOM 624 CD GLU A 42 8.193 -4.226 -10.810 1.00 1.28 C ATOM 625 OE1 GLU A 42 8.128 -5.082 -9.944 1.00 2.07 O ATOM 626 OE2 GLU A 42 8.750 -4.381 -11.883 1.00 1.98 O ATOM 0 H GLU A 42 7.865 -1.045 -8.013 1.00 0.13 H new ATOM 0 HA GLU A 42 5.548 -1.241 -9.857 1.00 0.15 H new ATOM 0 HB2 GLU A 42 7.325 -3.269 -8.416 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.934 -3.739 -9.373 1.00 0.21 H new ATOM 0 HG2 GLU A 42 6.914 -2.575 -11.371 1.00 0.31 H new ATOM 0 HG3 GLU A 42 8.305 -2.103 -10.414 1.00 0.31 H new ATOM 633 N TRP A 43 3.757 -1.712 -8.198 1.00 0.13 N ATOM 634 CA TRP A 43 2.674 -1.891 -7.189 1.00 0.11 C ATOM 635 C TRP A 43 2.047 -3.272 -7.353 1.00 0.11 C ATOM 636 O TRP A 43 1.760 -3.707 -8.450 1.00 0.13 O ATOM 637 CB TRP A 43 1.600 -0.826 -7.417 1.00 0.12 C ATOM 638 CG TRP A 43 2.079 0.481 -6.884 1.00 0.12 C ATOM 639 CD1 TRP A 43 2.909 1.330 -7.530 1.00 0.13 C ATOM 640 CD2 TRP A 43 1.776 1.091 -5.603 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.128 2.433 -6.723 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.450 2.330 -5.524 1.00 0.12 C ATOM 643 CE3 TRP A 43 0.984 0.692 -4.514 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.343 3.145 -4.400 1.00 0.12 C ATOM 645 CZ3 TRP A 43 0.874 1.508 -3.381 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.552 2.733 -3.322 1.00 0.12 C ATOM 0 H TRP A 43 3.432 -1.512 -9.144 1.00 0.13 H new ATOM 0 HA TRP A 43 3.090 -1.795 -6.186 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.379 -0.739 -8.481 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.673 -1.116 -6.921 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.331 1.174 -8.512 1.00 0.13 H new ATOM 0 HE1 TRP A 43 3.717 3.224 -6.982 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.457 -0.250 -4.550 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 2.867 4.089 -4.361 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.263 1.191 -2.548 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.464 3.358 -2.446 1.00 0.12 H new ATOM 657 N THR A 44 1.811 -3.955 -6.265 1.00 0.10 N ATOM 658 CA THR A 44 1.175 -5.306 -6.331 1.00 0.10 C ATOM 659 C THR A 44 0.079 -5.357 -5.269 1.00 0.11 C ATOM 660 O THR A 44 0.180 -4.719 -4.240 1.00 0.22 O ATOM 661 CB THR A 44 2.224 -6.385 -6.046 1.00 0.12 C ATOM 662 OG1 THR A 44 2.764 -6.185 -4.749 1.00 0.22 O ATOM 663 CG2 THR A 44 3.343 -6.299 -7.086 1.00 0.22 C ATOM 0 H THR A 44 2.033 -3.633 -5.323 1.00 0.10 H new ATOM 0 HA THR A 44 0.755 -5.484 -7.321 1.00 0.10 H new ATOM 0 HB THR A 44 1.758 -7.369 -6.099 1.00 0.12 H new ATOM 0 HG1 THR A 44 3.040 -5.250 -4.650 1.00 0.22 H new ATOM 0 HG21 THR A 44 4.089 -7.067 -6.882 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.927 -6.452 -8.082 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.811 -5.316 -7.036 1.00 0.22 H new ATOM 671 N TYR A 45 -0.983 -6.083 -5.516 1.00 0.09 N ATOM 672 CA TYR A 45 -2.103 -6.143 -4.523 1.00 0.09 C ATOM 673 C TYR A 45 -2.612 -7.577 -4.378 1.00 0.10 C ATOM 674 O TYR A 45 -2.770 -8.298 -5.342 1.00 0.10 O ATOM 675 CB TYR A 45 -3.242 -5.238 -5.007 1.00 0.10 C ATOM 676 CG TYR A 45 -4.470 -5.441 -4.144 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.476 -4.988 -2.819 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.599 -6.085 -4.668 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.610 -5.177 -2.020 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.733 -6.273 -3.869 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.738 -5.818 -2.544 1.00 0.11 C ATOM 682 OH TYR A 45 -7.856 -6.002 -1.757 1.00 0.12 O ATOM 0 H TYR A 45 -1.124 -6.637 -6.361 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.742 -5.805 -3.552 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -2.929 -4.195 -4.969 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.478 -5.462 -6.047 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.606 -4.493 -2.414 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.594 -6.437 -5.689 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.614 -4.828 -0.998 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.603 -6.768 -4.274 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.549 -6.462 -2.275 1.00 0.12 H new ATOM 692 N ASP A 46 -2.880 -7.976 -3.161 1.00 0.10 N ATOM 693 CA ASP A 46 -3.402 -9.353 -2.896 1.00 0.12 C ATOM 694 C ASP A 46 -4.820 -9.242 -2.334 1.00 0.13 C ATOM 695 O ASP A 46 -5.023 -8.805 -1.219 1.00 0.19 O ATOM 696 CB ASP A 46 -2.501 -10.047 -1.872 1.00 0.13 C ATOM 697 CG ASP A 46 -2.970 -11.488 -1.671 1.00 0.17 C ATOM 698 OD1 ASP A 46 -4.065 -11.800 -2.110 1.00 0.24 O ATOM 699 OD2 ASP A 46 -2.228 -12.256 -1.082 1.00 0.21 O ATOM 0 H ASP A 46 -2.758 -7.400 -2.328 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.413 -9.932 -3.819 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.467 -10.035 -2.215 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.529 -9.509 -0.924 1.00 0.13 H new ATOM 704 N ASP A 47 -5.803 -9.634 -3.094 1.00 0.17 N ATOM 705 CA ASP A 47 -7.209 -9.552 -2.608 1.00 0.20 C ATOM 706 C ASP A 47 -7.414 -10.534 -1.453 1.00 0.22 C ATOM 707 O ASP A 47 -8.239 -10.324 -0.586 1.00 0.31 O ATOM 708 CB ASP A 47 -8.168 -9.897 -3.750 1.00 0.26 C ATOM 709 CG ASP A 47 -9.603 -9.573 -3.327 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.863 -9.574 -2.135 1.00 1.14 O ATOM 711 OD2 ASP A 47 -10.417 -9.333 -4.203 1.00 1.16 O ATOM 0 H ASP A 47 -5.693 -10.010 -4.036 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.410 -8.539 -2.260 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.905 -9.331 -4.644 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -8.082 -10.953 -4.005 1.00 0.26 H new ATOM 716 N ALA A 48 -6.675 -11.609 -1.437 1.00 0.21 N ATOM 717 CA ALA A 48 -6.832 -12.608 -0.344 1.00 0.23 C ATOM 718 C ALA A 48 -6.453 -11.979 0.999 1.00 0.22 C ATOM 719 O ALA A 48 -7.087 -12.221 2.007 1.00 0.30 O ATOM 720 CB ALA A 48 -5.917 -13.805 -0.623 1.00 0.29 C ATOM 0 H ALA A 48 -5.968 -11.839 -2.135 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.870 -12.937 -0.302 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -6.027 -14.541 0.174 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.191 -14.258 -1.576 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.881 -13.469 -0.666 1.00 0.29 H new ATOM 726 N THR A 49 -5.416 -11.180 1.019 1.00 0.19 N ATOM 727 CA THR A 49 -4.973 -10.533 2.296 1.00 0.21 C ATOM 728 C THR A 49 -5.311 -9.043 2.278 1.00 0.18 C ATOM 729 O THR A 49 -5.018 -8.328 3.216 1.00 0.20 O ATOM 730 CB THR A 49 -3.457 -10.694 2.443 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.806 -10.002 1.387 1.00 0.38 O ATOM 732 CG2 THR A 49 -3.089 -12.176 2.385 1.00 0.42 C ATOM 0 H THR A 49 -4.853 -10.946 0.202 1.00 0.19 H new ATOM 0 HA THR A 49 -5.487 -11.009 3.131 1.00 0.21 H new ATOM 0 HB THR A 49 -3.140 -10.282 3.401 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.836 -10.102 1.480 1.00 0.38 H new ATOM 0 HG21 THR A 49 -2.010 -12.287 2.490 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.589 -12.707 3.195 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.405 -12.592 1.429 1.00 0.42 H new ATOM 740 N LYS A 50 -5.913 -8.553 1.225 1.00 0.15 N ATOM 741 CA LYS A 50 -6.241 -7.097 1.178 1.00 0.14 C ATOM 742 C LYS A 50 -4.973 -6.321 1.541 1.00 0.13 C ATOM 743 O LYS A 50 -5.002 -5.375 2.305 1.00 0.16 O ATOM 744 CB LYS A 50 -7.344 -6.785 2.193 1.00 0.18 C ATOM 745 CG LYS A 50 -8.565 -7.677 1.934 1.00 0.29 C ATOM 746 CD LYS A 50 -9.243 -7.285 0.615 1.00 0.81 C ATOM 747 CE LYS A 50 -10.661 -7.860 0.575 1.00 1.46 C ATOM 748 NZ LYS A 50 -11.484 -7.223 1.642 1.00 2.16 N ATOM 0 H LYS A 50 -6.189 -9.091 0.404 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.591 -6.815 0.185 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.974 -6.947 3.205 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.629 -5.735 2.121 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.258 -8.722 1.896 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -9.274 -7.582 2.757 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -9.277 -6.200 0.521 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -8.664 -7.660 -0.229 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -11.110 -7.681 -0.402 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -10.632 -8.940 0.719 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -12.481 -7.204 1.346 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -11.394 -7.769 2.522 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -11.152 -6.251 1.803 1.00 2.16 H new ATOM 762 N THR A 51 -3.857 -6.758 1.018 1.00 0.11 N ATOM 763 CA THR A 51 -2.547 -6.108 1.338 1.00 0.11 C ATOM 764 C THR A 51 -1.898 -5.556 0.072 1.00 0.09 C ATOM 765 O THR A 51 -1.758 -6.240 -0.923 1.00 0.09 O ATOM 766 CB THR A 51 -1.617 -7.159 1.951 1.00 0.13 C ATOM 767 OG1 THR A 51 -2.203 -7.674 3.137 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.261 -6.527 2.277 1.00 0.23 C ATOM 0 H THR A 51 -3.795 -7.547 0.375 1.00 0.11 H new ATOM 0 HA THR A 51 -2.717 -5.287 2.034 1.00 0.11 H new ATOM 0 HB THR A 51 -1.469 -7.970 1.237 1.00 0.13 H new ATOM 0 HG1 THR A 51 -3.177 -7.701 3.035 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.396 -7.280 2.713 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.188 -6.138 1.363 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.401 -5.712 2.988 1.00 0.23 H new ATOM 776 N PHE A 52 -1.469 -4.322 0.119 1.00 0.07 N ATOM 777 CA PHE A 52 -0.785 -3.705 -1.056 1.00 0.07 C ATOM 778 C PHE A 52 0.717 -3.712 -0.778 1.00 0.07 C ATOM 779 O PHE A 52 1.136 -3.435 0.326 1.00 0.09 O ATOM 780 CB PHE A 52 -1.228 -2.244 -1.209 1.00 0.07 C ATOM 781 CG PHE A 52 -2.638 -2.159 -1.737 1.00 0.07 C ATOM 782 CD1 PHE A 52 -2.861 -2.109 -3.118 1.00 0.08 C ATOM 783 CD2 PHE A 52 -3.719 -2.108 -0.850 1.00 0.08 C ATOM 784 CE1 PHE A 52 -4.165 -2.006 -3.613 1.00 0.09 C ATOM 785 CE2 PHE A 52 -5.026 -2.009 -1.346 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.248 -1.957 -2.727 1.00 0.09 C ATOM 0 H PHE A 52 -1.564 -3.710 0.929 1.00 0.07 H new ATOM 0 HA PHE A 52 -1.031 -4.261 -1.961 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.166 -1.739 -0.245 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.550 -1.724 -1.886 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -2.026 -2.150 -3.802 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -3.546 -2.145 0.215 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -4.337 -1.964 -4.678 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -5.862 -1.973 -0.663 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.255 -1.879 -3.109 1.00 0.09 H new ATOM 796 N THR A 53 1.539 -4.007 -1.753 1.00 0.07 N ATOM 797 CA THR A 53 3.019 -4.002 -1.523 1.00 0.08 C ATOM 798 C THR A 53 3.674 -3.196 -2.639 1.00 0.09 C ATOM 799 O THR A 53 3.379 -3.379 -3.804 1.00 0.13 O ATOM 800 CB THR A 53 3.552 -5.438 -1.543 1.00 0.10 C ATOM 801 OG1 THR A 53 2.907 -6.196 -0.530 1.00 0.14 O ATOM 802 CG2 THR A 53 5.061 -5.424 -1.290 1.00 0.12 C ATOM 0 H THR A 53 1.250 -4.252 -2.700 1.00 0.07 H new ATOM 0 HA THR A 53 3.246 -3.558 -0.554 1.00 0.08 H new ATOM 0 HB THR A 53 3.351 -5.888 -2.515 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.246 -7.115 -0.543 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.442 -6.445 -1.304 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.555 -4.842 -2.068 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.263 -4.975 -0.318 1.00 0.12 H new ATOM 810 N VAL A 54 4.562 -2.305 -2.287 1.00 0.09 N ATOM 811 CA VAL A 54 5.257 -1.467 -3.314 1.00 0.10 C ATOM 812 C VAL A 54 6.769 -1.643 -3.146 1.00 0.11 C ATOM 813 O VAL A 54 7.292 -1.533 -2.054 1.00 0.11 O ATOM 814 CB VAL A 54 4.853 0.010 -3.121 1.00 0.10 C ATOM 815 CG1 VAL A 54 5.663 0.647 -1.987 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.099 0.787 -4.418 1.00 0.12 C ATOM 0 H VAL A 54 4.840 -2.118 -1.323 1.00 0.09 H new ATOM 0 HA VAL A 54 4.972 -1.775 -4.320 1.00 0.10 H new ATOM 0 HB VAL A 54 3.795 0.048 -2.863 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.364 1.688 -1.866 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.477 0.106 -1.059 1.00 0.12 H new ATOM 0 HG13 VAL A 54 6.725 0.600 -2.228 1.00 0.12 H new ATOM 0 HG21 VAL A 54 4.813 1.829 -4.278 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.156 0.733 -4.680 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.504 0.352 -5.221 1.00 0.12 H new ATOM 826 N THR A 55 7.468 -1.915 -4.217 1.00 0.12 N ATOM 827 CA THR A 55 8.952 -2.104 -4.130 1.00 0.14 C ATOM 828 C THR A 55 9.653 -1.070 -5.011 1.00 0.14 C ATOM 829 O THR A 55 9.352 -0.930 -6.180 1.00 0.18 O ATOM 830 CB THR A 55 9.306 -3.510 -4.620 1.00 0.18 C ATOM 831 OG1 THR A 55 8.649 -4.470 -3.804 1.00 0.29 O ATOM 832 CG2 THR A 55 10.818 -3.717 -4.540 1.00 0.21 C ATOM 0 H THR A 55 7.076 -2.015 -5.153 1.00 0.12 H new ATOM 0 HA THR A 55 9.277 -1.978 -3.097 1.00 0.14 H new ATOM 0 HB THR A 55 8.983 -3.628 -5.654 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.872 -5.372 -4.116 1.00 0.29 H new ATOM 0 HG21 THR A 55 11.067 -4.719 -4.889 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.320 -2.979 -5.166 1.00 0.21 H new ATOM 0 HG23 THR A 55 11.147 -3.601 -3.507 1.00 0.21 H new ATOM 840 N GLU A 56 10.581 -0.335 -4.456 1.00 0.13 N ATOM 841 CA GLU A 56 11.299 0.703 -5.253 1.00 0.15 C ATOM 842 C GLU A 56 12.540 0.081 -5.895 1.00 0.18 C ATOM 843 O GLU A 56 13.219 -0.671 -5.217 1.00 1.12 O ATOM 844 CB GLU A 56 11.720 1.846 -4.327 1.00 0.18 C ATOM 845 CG GLU A 56 12.151 3.051 -5.165 1.00 0.22 C ATOM 846 CD GLU A 56 12.573 4.194 -4.239 1.00 1.20 C ATOM 847 OE1 GLU A 56 12.602 3.978 -3.039 1.00 1.84 O ATOM 848 OE2 GLU A 56 12.853 5.267 -4.746 1.00 1.95 O ATOM 849 OXT GLU A 56 12.791 0.369 -7.054 1.00 1.10 O ATOM 0 H GLU A 56 10.873 -0.409 -3.482 1.00 0.13 H new ATOM 0 HA GLU A 56 10.642 1.088 -6.033 1.00 0.15 H new ATOM 0 HB2 GLU A 56 10.893 2.122 -3.673 1.00 0.18 H new ATOM 0 HB3 GLU A 56 12.540 1.524 -3.685 1.00 0.18 H new ATOM 0 HG2 GLU A 56 12.978 2.775 -5.819 1.00 0.22 H new ATOM 0 HG3 GLU A 56 11.331 3.373 -5.807 1.00 0.22 H new