USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 231 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 53 LYS NZ :NH3+ 155:sc= -0.0999 (180deg=-0.37) USER MOD Set 1.2: A 64 THR OG1 : rot -120:sc= 0.434 USER MOD Single : A 42 ASN : amide:sc= -0.0338 X(o=-0.034,f=-0.4) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 CYS SG : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.316 X(o=-0.32,f=-0.38) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=-0.0023) USER MOD Single : A 52 ASN : amide:sc= -0.0447 K(o=-0.045,f=-1.7) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 38 1.329 0.000 0.000 1.00 13.00 N ATOM 2 CA ILE A 38 2.092 -0.002 -1.242 1.00 1.13 C ATOM 3 C ILE A 38 2.835 -1.321 -1.429 1.00 14.35 C ATOM 4 O ILE A 38 2.467 -2.138 -2.272 1.00 13.30 O ATOM 5 CB ILE A 38 3.107 1.156 -1.280 1.00 62.33 C ATOM 6 CG1 ILE A 38 2.389 2.498 -1.129 1.00 53.23 C ATOM 7 CG2 ILE A 38 3.904 1.118 -2.575 1.00 44.15 C ATOM 8 CD1 ILE A 38 3.304 3.631 -0.721 1.00 22.13 C ATOM 0 HA ILE A 38 1.375 0.126 -2.053 1.00 1.13 H new ATOM 0 HB ILE A 38 3.799 1.041 -0.446 1.00 62.33 H new ATOM 0 HG12 ILE A 38 1.909 2.752 -2.074 1.00 53.23 H new ATOM 0 HG13 ILE A 38 1.598 2.396 -0.387 1.00 53.23 H new ATOM 0 HG21 ILE A 38 4.617 1.942 -2.588 1.00 44.15 H new ATOM 0 HG22 ILE A 38 4.441 0.172 -2.644 1.00 44.15 H new ATOM 0 HG23 ILE A 38 3.225 1.212 -3.423 1.00 44.15 H new ATOM 0 HD11 ILE A 38 2.727 4.551 -0.633 1.00 22.13 H new ATOM 0 HD12 ILE A 38 3.765 3.399 0.239 1.00 22.13 H new ATOM 0 HD13 ILE A 38 4.081 3.761 -1.475 1.00 22.13 H new ATOM 20 N ALA A 39 3.881 -1.522 -0.634 1.00 50.13 N ATOM 21 CA ALA A 39 4.673 -2.743 -0.709 1.00 62.11 C ATOM 22 C ALA A 39 3.853 -3.956 -0.283 1.00 24.30 C ATOM 23 O ALA A 39 4.129 -5.081 -0.701 1.00 61.20 O ATOM 24 CB ALA A 39 5.920 -2.617 0.153 1.00 22.04 C ATOM 0 H ALA A 39 4.199 -0.855 0.069 1.00 50.13 H new ATOM 0 HA ALA A 39 4.975 -2.888 -1.746 1.00 62.11 H new ATOM 0 HB1 ALA A 39 6.502 -3.536 0.087 1.00 22.04 H new ATOM 0 HB2 ALA A 39 6.523 -1.780 -0.199 1.00 22.04 H new ATOM 0 HB3 ALA A 39 5.630 -2.444 1.189 1.00 22.04 H new ATOM 30 N ILE A 40 2.846 -3.721 0.551 1.00 42.51 N ATOM 31 CA ILE A 40 1.987 -4.795 1.033 1.00 53.42 C ATOM 32 C ILE A 40 0.967 -5.200 -0.026 1.00 41.13 C ATOM 33 O ILE A 40 0.967 -6.336 -0.501 1.00 64.44 O ATOM 34 CB ILE A 40 1.241 -4.386 2.317 1.00 2.10 C ATOM 35 CG1 ILE A 40 2.227 -4.228 3.477 1.00 72.43 C ATOM 36 CG2 ILE A 40 0.172 -5.413 2.659 1.00 65.32 C ATOM 37 CD1 ILE A 40 2.982 -2.918 3.454 1.00 12.24 C ATOM 0 H ILE A 40 2.605 -2.796 0.907 1.00 42.51 H new ATOM 0 HA ILE A 40 2.636 -5.643 1.253 1.00 53.42 H new ATOM 0 HB ILE A 40 0.753 -3.426 2.146 1.00 2.10 H new ATOM 0 HG12 ILE A 40 1.684 -4.308 4.419 1.00 72.43 H new ATOM 0 HG13 ILE A 40 2.942 -5.050 3.450 1.00 72.43 H new ATOM 0 HG21 ILE A 40 -0.346 -5.110 3.569 1.00 65.32 H new ATOM 0 HG22 ILE A 40 -0.543 -5.480 1.839 1.00 65.32 H new ATOM 0 HG23 ILE A 40 0.638 -6.386 2.814 1.00 65.32 H new ATOM 0 HD11 ILE A 40 3.662 -2.875 4.305 1.00 12.24 H new ATOM 0 HD12 ILE A 40 3.553 -2.843 2.529 1.00 12.24 H new ATOM 0 HD13 ILE A 40 2.276 -2.090 3.512 1.00 12.24 H new ATOM 49 N LEU A 41 0.100 -4.263 -0.394 1.00 32.24 N ATOM 50 CA LEU A 41 -0.925 -4.521 -1.399 1.00 72.40 C ATOM 51 C LEU A 41 -0.309 -5.101 -2.668 1.00 71.32 C ATOM 52 O LEU A 41 -0.879 -5.993 -3.295 1.00 31.20 O ATOM 53 CB LEU A 41 -1.681 -3.233 -1.728 1.00 0.20 C ATOM 54 CG LEU A 41 -3.139 -3.401 -2.156 1.00 14.42 C ATOM 55 CD1 LEU A 41 -3.235 -4.282 -3.391 1.00 72.51 C ATOM 56 CD2 LEU A 41 -3.965 -3.982 -1.018 1.00 34.23 C ATOM 0 H LEU A 41 0.087 -3.318 -0.011 1.00 32.24 H new ATOM 0 HA LEU A 41 -1.624 -5.250 -0.990 1.00 72.40 H new ATOM 0 HB2 LEU A 41 -1.653 -2.585 -0.852 1.00 0.20 H new ATOM 0 HB3 LEU A 41 -1.147 -2.715 -2.525 1.00 0.20 H new ATOM 0 HG LEU A 41 -3.540 -2.418 -2.405 1.00 14.42 H new ATOM 0 HD11 LEU A 41 -4.280 -4.390 -3.681 1.00 72.51 H new ATOM 0 HD12 LEU A 41 -2.677 -3.825 -4.208 1.00 72.51 H new ATOM 0 HD13 LEU A 41 -2.816 -5.264 -3.171 1.00 72.51 H new ATOM 0 HD21 LEU A 41 -5.000 -4.095 -1.340 1.00 34.23 H new ATOM 0 HD22 LEU A 41 -3.564 -4.956 -0.738 1.00 34.23 H new ATOM 0 HD23 LEU A 41 -3.923 -3.312 -0.159 1.00 34.23 H new ATOM 68 N ASN A 42 0.860 -4.589 -3.040 1.00 32.33 N ATOM 69 CA ASN A 42 1.555 -5.058 -4.233 1.00 54.55 C ATOM 70 C ASN A 42 2.069 -6.481 -4.040 1.00 54.05 C ATOM 71 O ASN A 42 1.928 -7.329 -4.922 1.00 12.10 O ATOM 72 CB ASN A 42 2.719 -4.124 -4.570 1.00 61.13 C ATOM 73 CG ASN A 42 3.472 -4.563 -5.811 1.00 71.43 C ATOM 74 OD1 ASN A 42 4.314 -5.460 -5.755 1.00 41.42 O ATOM 75 ND2 ASN A 42 3.171 -3.932 -6.940 1.00 70.11 N ATOM 0 H ASN A 42 1.346 -3.849 -2.532 1.00 32.33 H new ATOM 0 HA ASN A 42 0.845 -5.057 -5.060 1.00 54.55 H new ATOM 0 HB2 ASN A 42 2.339 -3.113 -4.718 1.00 61.13 H new ATOM 0 HB3 ASN A 42 3.407 -4.086 -3.725 1.00 61.13 H new ATOM 0 HD21 ASN A 42 3.644 -4.185 -7.807 1.00 70.11 H new ATOM 0 HD22 ASN A 42 2.466 -3.195 -6.940 1.00 70.11 H new ATOM 82 N LYS A 43 2.665 -6.737 -2.881 1.00 11.40 N ATOM 83 CA LYS A 43 3.199 -8.057 -2.569 1.00 71.24 C ATOM 84 C LYS A 43 2.108 -9.120 -2.656 1.00 51.41 C ATOM 85 O LYS A 43 2.252 -10.115 -3.367 1.00 74.21 O ATOM 86 CB LYS A 43 3.820 -8.062 -1.171 1.00 1.22 C ATOM 87 CG LYS A 43 4.368 -9.415 -0.753 1.00 61.42 C ATOM 88 CD LYS A 43 4.912 -9.383 0.665 1.00 24.11 C ATOM 89 CE LYS A 43 3.814 -9.625 1.689 1.00 2.12 C ATOM 90 NZ LYS A 43 4.158 -9.048 3.018 1.00 24.13 N ATOM 0 H LYS A 43 2.791 -6.046 -2.141 1.00 11.40 H new ATOM 0 HA LYS A 43 3.970 -8.292 -3.303 1.00 71.24 H new ATOM 0 HB2 LYS A 43 4.625 -7.328 -1.138 1.00 1.22 H new ATOM 0 HB3 LYS A 43 3.069 -7.745 -0.448 1.00 1.22 H new ATOM 0 HG2 LYS A 43 3.581 -10.165 -0.825 1.00 61.42 H new ATOM 0 HG3 LYS A 43 5.159 -9.716 -1.440 1.00 61.42 H new ATOM 0 HD2 LYS A 43 5.687 -10.141 0.775 1.00 24.11 H new ATOM 0 HD3 LYS A 43 5.381 -8.417 0.854 1.00 24.11 H new ATOM 0 HE2 LYS A 43 2.882 -9.186 1.333 1.00 2.12 H new ATOM 0 HE3 LYS A 43 3.643 -10.697 1.792 1.00 2.12 H new ATOM 0 HZ1 LYS A 43 3.385 -9.234 3.688 1.00 24.13 H new ATOM 0 HZ2 LYS A 43 5.034 -9.485 3.370 1.00 24.13 H new ATOM 0 HZ3 LYS A 43 4.296 -8.021 2.925 1.00 24.13 H new ATOM 104 N LEU A 44 1.017 -8.901 -1.930 1.00 60.31 N ATOM 105 CA LEU A 44 -0.100 -9.840 -1.926 1.00 41.33 C ATOM 106 C LEU A 44 -0.572 -10.130 -3.347 1.00 54.33 C ATOM 107 O LEU A 44 -0.676 -11.288 -3.754 1.00 3.25 O ATOM 108 CB LEU A 44 -1.257 -9.282 -1.096 1.00 32.23 C ATOM 109 CG LEU A 44 -1.235 -9.618 0.396 1.00 55.10 C ATOM 110 CD1 LEU A 44 0.071 -9.163 1.027 1.00 44.34 C ATOM 111 CD2 LEU A 44 -2.422 -8.980 1.104 1.00 40.24 C ATOM 0 H LEU A 44 0.882 -8.082 -1.337 1.00 60.31 H new ATOM 0 HA LEU A 44 0.243 -10.773 -1.479 1.00 41.33 H new ATOM 0 HB2 LEU A 44 -1.265 -8.197 -1.204 1.00 32.23 H new ATOM 0 HB3 LEU A 44 -2.192 -9.651 -1.518 1.00 32.23 H new ATOM 0 HG LEU A 44 -1.310 -10.700 0.506 1.00 55.10 H new ATOM 0 HD11 LEU A 44 0.068 -9.411 2.088 1.00 44.34 H new ATOM 0 HD12 LEU A 44 0.906 -9.667 0.539 1.00 44.34 H new ATOM 0 HD13 LEU A 44 0.177 -8.085 0.906 1.00 44.34 H new ATOM 0 HD21 LEU A 44 -2.390 -9.230 2.165 1.00 40.24 H new ATOM 0 HD22 LEU A 44 -2.378 -7.897 0.985 1.00 40.24 H new ATOM 0 HD23 LEU A 44 -3.349 -9.355 0.671 1.00 40.24 H new ATOM 123 N CYS A 45 -0.856 -9.071 -4.098 1.00 64.34 N ATOM 124 CA CYS A 45 -1.316 -9.212 -5.475 1.00 62.14 C ATOM 125 C CYS A 45 -0.311 -10.004 -6.306 1.00 34.30 C ATOM 126 O CYS A 45 -0.679 -10.945 -7.009 1.00 44.23 O ATOM 127 CB CYS A 45 -1.542 -7.836 -6.103 1.00 3.33 C ATOM 128 SG CYS A 45 -3.155 -7.110 -5.729 1.00 73.34 S ATOM 0 H CYS A 45 -0.776 -8.106 -3.777 1.00 64.34 H new ATOM 0 HA CYS A 45 -2.260 -9.757 -5.462 1.00 62.14 H new ATOM 0 HB2 CYS A 45 -0.761 -7.158 -5.757 1.00 3.33 H new ATOM 0 HB3 CYS A 45 -1.435 -7.920 -7.185 1.00 3.33 H new ATOM 0 HG CYS A 45 -3.251 -5.947 -6.302 1.00 73.34 H new ATOM 134 N GLU A 46 0.957 -9.616 -6.220 1.00 1.10 N ATOM 135 CA GLU A 46 2.014 -10.289 -6.966 1.00 53.01 C ATOM 136 C GLU A 46 2.027 -11.784 -6.662 1.00 32.31 C ATOM 137 O GLU A 46 2.465 -12.592 -7.482 1.00 10.24 O ATOM 138 CB GLU A 46 3.375 -9.677 -6.630 1.00 62.11 C ATOM 139 CG GLU A 46 4.437 -9.938 -7.685 1.00 51.24 C ATOM 140 CD GLU A 46 4.205 -9.143 -8.955 1.00 54.45 C ATOM 141 OE1 GLU A 46 4.400 -9.707 -10.052 1.00 73.42 O ATOM 142 OE2 GLU A 46 3.828 -7.956 -8.853 1.00 63.41 O ATOM 0 H GLU A 46 1.278 -8.839 -5.642 1.00 1.10 H new ATOM 0 HA GLU A 46 1.816 -10.154 -8.029 1.00 53.01 H new ATOM 0 HB2 GLU A 46 3.258 -8.601 -6.502 1.00 62.11 H new ATOM 0 HB3 GLU A 46 3.718 -10.076 -5.675 1.00 62.11 H new ATOM 0 HG2 GLU A 46 5.417 -9.688 -7.278 1.00 51.24 H new ATOM 0 HG3 GLU A 46 4.453 -11.001 -7.924 1.00 51.24 H new ATOM 149 N TYR A 47 1.544 -12.145 -5.478 1.00 61.22 N ATOM 150 CA TYR A 47 1.503 -13.542 -5.063 1.00 73.44 C ATOM 151 C TYR A 47 0.176 -14.187 -5.454 1.00 23.45 C ATOM 152 O TYR A 47 0.099 -15.398 -5.660 1.00 11.34 O ATOM 153 CB TYR A 47 1.712 -13.654 -3.552 1.00 71.13 C ATOM 154 CG TYR A 47 3.166 -13.733 -3.147 1.00 3.14 C ATOM 155 CD1 TYR A 47 4.102 -12.849 -3.670 1.00 25.23 C ATOM 156 CD2 TYR A 47 3.605 -14.691 -2.241 1.00 73.22 C ATOM 157 CE1 TYR A 47 5.433 -12.918 -3.303 1.00 14.25 C ATOM 158 CE2 TYR A 47 4.932 -14.766 -1.867 1.00 63.23 C ATOM 159 CZ TYR A 47 5.842 -13.878 -2.401 1.00 4.43 C ATOM 160 OH TYR A 47 7.166 -13.950 -2.032 1.00 2.12 O ATOM 0 H TYR A 47 1.175 -11.489 -4.789 1.00 61.22 H new ATOM 0 HA TYR A 47 2.308 -14.070 -5.574 1.00 73.44 H new ATOM 0 HB2 TYR A 47 1.254 -12.793 -3.065 1.00 71.13 H new ATOM 0 HB3 TYR A 47 1.193 -14.540 -3.186 1.00 71.13 H new ATOM 0 HD1 TYR A 47 3.784 -12.095 -4.375 1.00 25.23 H new ATOM 0 HD2 TYR A 47 2.896 -15.389 -1.822 1.00 73.22 H new ATOM 0 HE1 TYR A 47 6.148 -12.224 -3.720 1.00 14.25 H new ATOM 0 HE2 TYR A 47 5.255 -15.516 -1.160 1.00 63.23 H new ATOM 0 HH TYR A 47 7.287 -14.680 -1.389 1.00 2.12 H new ATOM 170 N ASN A 48 -0.866 -13.368 -5.553 1.00 63.33 N ATOM 171 CA ASN A 48 -2.190 -13.857 -5.919 1.00 31.52 C ATOM 172 C ASN A 48 -2.353 -13.905 -7.435 1.00 32.10 C ATOM 173 O ASN A 48 -3.384 -14.344 -7.946 1.00 3.20 O ATOM 174 CB ASN A 48 -3.273 -12.967 -5.306 1.00 3.30 C ATOM 175 CG ASN A 48 -3.260 -13.002 -3.790 1.00 15.21 C ATOM 176 OD1 ASN A 48 -3.279 -11.960 -3.134 1.00 32.33 O ATOM 177 ND2 ASN A 48 -3.229 -14.204 -3.226 1.00 44.23 N ATOM 0 H ASN A 48 -0.819 -12.363 -5.385 1.00 63.33 H new ATOM 0 HA ASN A 48 -2.297 -14.869 -5.528 1.00 31.52 H new ATOM 0 HB2 ASN A 48 -3.131 -11.941 -5.644 1.00 3.30 H new ATOM 0 HB3 ASN A 48 -4.250 -13.288 -5.666 1.00 3.30 H new ATOM 0 HD21 ASN A 48 -3.220 -14.290 -2.210 1.00 44.23 H new ATOM 0 HD22 ASN A 48 -3.214 -15.041 -3.809 1.00 44.23 H new ATOM 184 N VAL A 49 -1.328 -13.451 -8.149 1.00 53.15 N ATOM 185 CA VAL A 49 -1.356 -13.443 -9.607 1.00 75.12 C ATOM 186 C VAL A 49 -0.349 -14.433 -10.182 1.00 35.14 C ATOM 187 O VAL A 49 -0.501 -14.906 -11.308 1.00 60.02 O ATOM 188 CB VAL A 49 -1.057 -12.040 -10.167 1.00 3.32 C ATOM 189 CG1 VAL A 49 0.376 -11.635 -9.855 1.00 20.22 C ATOM 190 CG2 VAL A 49 -1.317 -11.997 -11.665 1.00 32.21 C ATOM 0 H VAL A 49 -0.468 -13.084 -7.742 1.00 53.15 H new ATOM 0 HA VAL A 49 -2.362 -13.738 -9.905 1.00 75.12 H new ATOM 0 HB VAL A 49 -1.725 -11.326 -9.685 1.00 3.32 H new ATOM 0 HG11 VAL A 49 0.569 -10.641 -10.258 1.00 20.22 H new ATOM 0 HG12 VAL A 49 0.524 -11.623 -8.775 1.00 20.22 H new ATOM 0 HG13 VAL A 49 1.063 -12.350 -10.308 1.00 20.22 H new ATOM 0 HG21 VAL A 49 -1.100 -10.998 -12.043 1.00 32.21 H new ATOM 0 HG22 VAL A 49 -0.676 -12.722 -12.167 1.00 32.21 H new ATOM 0 HG23 VAL A 49 -2.361 -12.240 -11.860 1.00 32.21 H new ATOM 200 N PHE A 50 0.679 -14.743 -9.400 1.00 22.24 N ATOM 201 CA PHE A 50 1.713 -15.677 -9.830 1.00 73.44 C ATOM 202 C PHE A 50 1.788 -16.877 -8.890 1.00 41.30 C ATOM 203 O PHE A 50 1.971 -18.013 -9.328 1.00 43.01 O ATOM 204 CB PHE A 50 3.071 -14.976 -9.890 1.00 42.13 C ATOM 205 CG PHE A 50 3.993 -15.542 -10.933 1.00 15.21 C ATOM 206 CD1 PHE A 50 3.738 -15.346 -12.281 1.00 22.42 C ATOM 207 CD2 PHE A 50 5.113 -16.270 -10.565 1.00 13.41 C ATOM 208 CE1 PHE A 50 4.584 -15.865 -13.243 1.00 22.42 C ATOM 209 CE2 PHE A 50 5.962 -16.791 -11.522 1.00 45.53 C ATOM 210 CZ PHE A 50 5.697 -16.589 -12.863 1.00 23.31 C ATOM 0 H PHE A 50 0.819 -14.361 -8.465 1.00 22.24 H new ATOM 0 HA PHE A 50 1.452 -16.034 -10.826 1.00 73.44 H new ATOM 0 HB2 PHE A 50 2.915 -13.916 -10.091 1.00 42.13 H new ATOM 0 HB3 PHE A 50 3.551 -15.048 -8.914 1.00 42.13 H new ATOM 0 HD1 PHE A 50 2.868 -14.781 -12.583 1.00 22.42 H new ATOM 0 HD2 PHE A 50 5.325 -16.432 -9.518 1.00 13.41 H new ATOM 0 HE1 PHE A 50 4.375 -15.705 -14.290 1.00 22.42 H new ATOM 0 HE2 PHE A 50 6.832 -17.356 -11.222 1.00 45.53 H new ATOM 0 HZ PHE A 50 6.359 -16.997 -13.613 1.00 23.31 H new ATOM 220 N HIS A 51 1.646 -16.615 -7.594 1.00 71.25 N ATOM 221 CA HIS A 51 1.698 -17.672 -6.591 1.00 33.41 C ATOM 222 C HIS A 51 0.293 -18.135 -6.216 1.00 10.32 C ATOM 223 O HIS A 51 0.032 -18.489 -5.067 1.00 61.31 O ATOM 224 CB HIS A 51 2.437 -17.185 -5.344 1.00 71.52 C ATOM 225 CG HIS A 51 3.181 -18.270 -4.627 1.00 42.35 C ATOM 226 ND1 HIS A 51 2.779 -18.782 -3.412 1.00 72.12 N ATOM 227 CD2 HIS A 51 4.308 -18.941 -4.962 1.00 41.54 C ATOM 228 CE1 HIS A 51 3.627 -19.720 -3.030 1.00 10.13 C ATOM 229 NE2 HIS A 51 4.564 -19.836 -3.953 1.00 42.12 N ATOM 0 H HIS A 51 1.494 -15.680 -7.215 1.00 71.25 H new ATOM 0 HA HIS A 51 2.238 -18.517 -7.017 1.00 33.41 H new ATOM 0 HB2 HIS A 51 3.139 -16.402 -5.630 1.00 71.52 H new ATOM 0 HB3 HIS A 51 1.719 -16.734 -4.659 1.00 71.52 H new ATOM 0 HD2 HIS A 51 4.896 -18.799 -5.857 1.00 41.54 H new ATOM 0 HE1 HIS A 51 3.565 -20.294 -2.118 1.00 10.13 H new ATOM 0 HE2 HIS A 51 5.350 -20.485 -3.921 1.00 42.12 H new ATOM 237 N ASN A 52 -0.608 -18.127 -7.193 1.00 20.01 N ATOM 238 CA ASN A 52 -1.987 -18.544 -6.965 1.00 23.34 C ATOM 239 C ASN A 52 -2.597 -19.126 -8.236 1.00 64.12 C ATOM 240 O ASN A 52 -2.062 -18.950 -9.331 1.00 55.05 O ATOM 241 CB ASN A 52 -2.826 -17.361 -6.478 1.00 43.13 C ATOM 242 CG ASN A 52 -4.181 -17.791 -5.950 1.00 24.10 C ATOM 243 OD1 ASN A 52 -4.296 -18.801 -5.255 1.00 52.13 O ATOM 244 ND2 ASN A 52 -5.214 -17.024 -6.278 1.00 70.41 N ATOM 0 H ASN A 52 -0.408 -17.836 -8.150 1.00 20.01 H new ATOM 0 HA ASN A 52 -1.984 -19.318 -6.198 1.00 23.34 H new ATOM 0 HB2 ASN A 52 -2.284 -16.834 -5.693 1.00 43.13 H new ATOM 0 HB3 ASN A 52 -2.966 -16.656 -7.298 1.00 43.13 H new ATOM 0 HD21 ASN A 52 -6.150 -17.263 -5.952 1.00 70.41 H new ATOM 0 HD22 ASN A 52 -5.071 -16.196 -6.856 1.00 70.41 H new ATOM 251 N LYS A 53 -3.719 -19.820 -8.083 1.00 73.14 N ATOM 252 CA LYS A 53 -4.405 -20.427 -9.218 1.00 63.12 C ATOM 253 C LYS A 53 -5.914 -20.241 -9.105 1.00 34.32 C ATOM 254 O LYS A 53 -6.395 -19.461 -8.282 1.00 42.33 O ATOM 255 CB LYS A 53 -4.069 -21.918 -9.306 1.00 4.54 C ATOM 256 CG LYS A 53 -4.757 -22.759 -8.245 1.00 73.55 C ATOM 257 CD LYS A 53 -3.771 -23.660 -7.521 1.00 2.10 C ATOM 258 CE LYS A 53 -2.865 -22.863 -6.595 1.00 10.02 C ATOM 259 NZ LYS A 53 -3.252 -23.026 -5.166 1.00 5.31 N ATOM 0 H LYS A 53 -4.173 -19.977 -7.183 1.00 73.14 H new ATOM 0 HA LYS A 53 -4.063 -19.930 -10.125 1.00 63.12 H new ATOM 0 HB2 LYS A 53 -4.352 -22.288 -10.291 1.00 4.54 H new ATOM 0 HB3 LYS A 53 -2.990 -22.045 -9.215 1.00 4.54 H new ATOM 0 HG2 LYS A 53 -5.250 -22.106 -7.525 1.00 73.55 H new ATOM 0 HG3 LYS A 53 -5.534 -23.367 -8.709 1.00 73.55 H new ATOM 0 HD2 LYS A 53 -4.315 -24.408 -6.944 1.00 2.10 H new ATOM 0 HD3 LYS A 53 -3.165 -24.198 -8.250 1.00 2.10 H new ATOM 0 HE2 LYS A 53 -1.833 -23.185 -6.731 1.00 10.02 H new ATOM 0 HE3 LYS A 53 -2.908 -21.808 -6.865 1.00 10.02 H new ATOM 0 HZ1 LYS A 53 -2.425 -22.849 -4.560 1.00 5.31 H new ATOM 0 HZ2 LYS A 53 -4.005 -22.348 -4.931 1.00 5.31 H new ATOM 0 HZ3 LYS A 53 -3.596 -23.995 -5.008 1.00 5.31 H new ATOM 273 N THR A 54 -6.659 -20.965 -9.935 1.00 53.32 N ATOM 274 CA THR A 54 -8.114 -20.880 -9.928 1.00 12.12 C ATOM 275 C THR A 54 -8.583 -19.454 -10.193 1.00 11.22 C ATOM 276 O THR A 54 -9.137 -18.798 -9.310 1.00 44.53 O ATOM 277 CB THR A 54 -8.698 -21.359 -8.585 1.00 70.03 C ATOM 278 OG1 THR A 54 -8.207 -22.668 -8.277 1.00 73.51 O ATOM 279 CG2 THR A 54 -10.218 -21.380 -8.633 1.00 54.00 C ATOM 0 H THR A 54 -6.278 -21.617 -10.621 1.00 53.32 H new ATOM 0 HA THR A 54 -8.472 -21.531 -10.725 1.00 12.12 H new ATOM 0 HB THR A 54 -8.385 -20.662 -7.808 1.00 70.03 H new ATOM 0 HG1 THR A 54 -8.581 -22.965 -7.421 1.00 73.51 H new ATOM 0 HG21 THR A 54 -10.608 -21.721 -7.674 1.00 54.00 H new ATOM 0 HG22 THR A 54 -10.589 -20.376 -8.839 1.00 54.00 H new ATOM 0 HG23 THR A 54 -10.548 -22.058 -9.421 1.00 54.00 H new ATOM 287 N PHE A 55 -8.359 -18.980 -11.414 1.00 11.52 N ATOM 288 CA PHE A 55 -8.759 -17.630 -11.795 1.00 1.11 C ATOM 289 C PHE A 55 -10.243 -17.581 -12.147 1.00 21.23 C ATOM 290 O PHE A 55 -10.740 -18.417 -12.901 1.00 22.24 O ATOM 291 CB PHE A 55 -7.925 -17.145 -12.983 1.00 14.42 C ATOM 292 CG PHE A 55 -6.607 -16.545 -12.585 1.00 13.52 C ATOM 293 CD1 PHE A 55 -6.064 -15.493 -13.305 1.00 61.24 C ATOM 294 CD2 PHE A 55 -5.911 -17.032 -11.490 1.00 73.25 C ATOM 295 CE1 PHE A 55 -4.851 -14.938 -12.942 1.00 32.43 C ATOM 296 CE2 PHE A 55 -4.699 -16.481 -11.122 1.00 24.32 C ATOM 297 CZ PHE A 55 -4.167 -15.434 -11.849 1.00 13.00 C ATOM 0 H PHE A 55 -7.903 -19.510 -12.156 1.00 11.52 H new ATOM 0 HA PHE A 55 -8.584 -16.972 -10.944 1.00 1.11 H new ATOM 0 HB2 PHE A 55 -7.745 -17.983 -13.657 1.00 14.42 H new ATOM 0 HB3 PHE A 55 -8.498 -16.405 -13.541 1.00 14.42 H new ATOM 0 HD1 PHE A 55 -6.595 -15.102 -14.160 1.00 61.24 H new ATOM 0 HD2 PHE A 55 -6.321 -17.851 -10.918 1.00 73.25 H new ATOM 0 HE1 PHE A 55 -4.439 -14.118 -13.512 1.00 32.43 H new ATOM 0 HE2 PHE A 55 -4.167 -16.869 -10.266 1.00 24.32 H new ATOM 0 HZ PHE A 55 -3.218 -15.004 -11.564 1.00 13.00 H new ATOM 307 N GLU A 56 -10.944 -16.596 -11.594 1.00 60.21 N ATOM 308 CA GLU A 56 -12.371 -16.439 -11.848 1.00 72.44 C ATOM 309 C GLU A 56 -12.754 -14.963 -11.907 1.00 75.53 C ATOM 310 O GLU A 56 -11.906 -14.083 -11.754 1.00 33.40 O ATOM 311 CB GLU A 56 -13.186 -17.146 -10.763 1.00 61.21 C ATOM 312 CG GLU A 56 -12.746 -18.578 -10.508 1.00 34.05 C ATOM 313 CD GLU A 56 -13.609 -19.278 -9.476 1.00 14.24 C ATOM 314 OE1 GLU A 56 -13.256 -19.233 -8.279 1.00 1.55 O ATOM 315 OE2 GLU A 56 -14.637 -19.871 -9.864 1.00 53.44 O ATOM 0 H GLU A 56 -10.547 -15.895 -10.968 1.00 60.21 H new ATOM 0 HA GLU A 56 -12.594 -16.893 -12.813 1.00 72.44 H new ATOM 0 HB2 GLU A 56 -13.108 -16.580 -9.835 1.00 61.21 H new ATOM 0 HB3 GLU A 56 -14.237 -17.143 -11.050 1.00 61.21 H new ATOM 0 HG2 GLU A 56 -12.779 -19.137 -11.443 1.00 34.05 H new ATOM 0 HG3 GLU A 56 -11.709 -18.581 -10.172 1.00 34.05 H new ATOM 322 N LEU A 57 -14.037 -14.700 -12.131 1.00 71.01 N ATOM 323 CA LEU A 57 -14.534 -13.331 -12.211 1.00 53.11 C ATOM 324 C LEU A 57 -13.857 -12.444 -11.172 1.00 5.32 C ATOM 325 O LEU A 57 -13.301 -12.919 -10.181 1.00 75.10 O ATOM 326 CB LEU A 57 -16.050 -13.305 -12.009 1.00 74.33 C ATOM 327 CG LEU A 57 -16.536 -13.387 -10.562 1.00 13.52 C ATOM 328 CD1 LEU A 57 -18.052 -13.284 -10.501 1.00 74.21 C ATOM 329 CD2 LEU A 57 -16.061 -14.677 -9.911 1.00 64.21 C ATOM 0 H LEU A 57 -14.751 -15.416 -12.260 1.00 71.01 H new ATOM 0 HA LEU A 57 -14.299 -12.943 -13.202 1.00 53.11 H new ATOM 0 HB2 LEU A 57 -16.439 -12.388 -12.450 1.00 74.33 H new ATOM 0 HB3 LEU A 57 -16.485 -14.136 -12.565 1.00 74.33 H new ATOM 0 HG LEU A 57 -16.113 -12.548 -10.010 1.00 13.52 H new ATOM 0 HD11 LEU A 57 -18.379 -13.344 -9.463 1.00 74.21 H new ATOM 0 HD12 LEU A 57 -18.369 -12.332 -10.927 1.00 74.21 H new ATOM 0 HD13 LEU A 57 -18.495 -14.102 -11.069 1.00 74.21 H new ATOM 0 HD21 LEU A 57 -16.417 -14.717 -8.881 1.00 64.21 H new ATOM 0 HD22 LEU A 57 -16.454 -15.530 -10.464 1.00 64.21 H new ATOM 0 HD23 LEU A 57 -14.972 -14.709 -9.920 1.00 64.21 H new ATOM 341 N PRO A 58 -13.903 -11.123 -11.400 1.00 52.20 N ATOM 342 CA PRO A 58 -13.301 -10.141 -10.493 1.00 71.02 C ATOM 343 C PRO A 58 -14.051 -10.038 -9.170 1.00 32.04 C ATOM 344 O PRO A 58 -14.148 -8.960 -8.582 1.00 61.33 O ATOM 345 CB PRO A 58 -13.407 -8.827 -11.272 1.00 32.34 C ATOM 346 CG PRO A 58 -14.558 -9.027 -12.197 1.00 22.03 C ATOM 347 CD PRO A 58 -14.548 -10.486 -12.561 1.00 10.03 C ATOM 0 HA PRO A 58 -12.280 -10.410 -10.221 1.00 71.02 H new ATOM 0 HB2 PRO A 58 -13.578 -7.983 -10.604 1.00 32.34 H new ATOM 0 HB3 PRO A 58 -12.489 -8.617 -11.821 1.00 32.34 H new ATOM 0 HG2 PRO A 58 -15.497 -8.751 -11.717 1.00 22.03 H new ATOM 0 HG3 PRO A 58 -14.458 -8.403 -13.085 1.00 22.03 H new ATOM 0 HD2 PRO A 58 -15.557 -10.867 -12.720 1.00 10.03 H new ATOM 0 HD3 PRO A 58 -13.990 -10.667 -13.480 1.00 10.03 H new ATOM 355 N ARG A 59 -14.580 -11.165 -8.705 1.00 71.31 N ATOM 356 CA ARG A 59 -15.322 -11.201 -7.451 1.00 33.12 C ATOM 357 C ARG A 59 -15.268 -12.592 -6.826 1.00 62.23 C ATOM 358 O ARG A 59 -16.295 -13.247 -6.654 1.00 55.05 O ATOM 359 CB ARG A 59 -16.778 -10.791 -7.683 1.00 22.21 C ATOM 360 CG ARG A 59 -16.994 -9.287 -7.687 1.00 45.35 C ATOM 361 CD ARG A 59 -17.183 -8.755 -9.100 1.00 22.43 C ATOM 362 NE ARG A 59 -18.103 -7.622 -9.139 1.00 71.13 N ATOM 363 CZ ARG A 59 -17.767 -6.389 -8.777 1.00 21.34 C ATOM 364 NH1 ARG A 59 -16.538 -6.132 -8.350 1.00 33.01 N ATOM 365 NH2 ARG A 59 -18.661 -5.411 -8.841 1.00 4.51 N ATOM 0 H ARG A 59 -14.508 -12.066 -9.178 1.00 71.31 H new ATOM 0 HA ARG A 59 -14.857 -10.494 -6.763 1.00 33.12 H new ATOM 0 HB2 ARG A 59 -17.114 -11.200 -8.636 1.00 22.21 H new ATOM 0 HB3 ARG A 59 -17.400 -11.237 -6.907 1.00 22.21 H new ATOM 0 HG2 ARG A 59 -17.869 -9.042 -7.085 1.00 45.35 H new ATOM 0 HG3 ARG A 59 -16.140 -8.794 -7.223 1.00 45.35 H new ATOM 0 HD2 ARG A 59 -16.218 -8.452 -9.506 1.00 22.43 H new ATOM 0 HD3 ARG A 59 -17.562 -9.552 -9.740 1.00 22.43 H new ATOM 0 HE ARG A 59 -19.056 -7.786 -9.462 1.00 71.13 H new ATOM 0 HH11 ARG A 59 -15.849 -6.882 -8.299 1.00 33.01 H new ATOM 0 HH12 ARG A 59 -16.282 -5.184 -8.073 1.00 33.01 H new ATOM 0 HH21 ARG A 59 -19.607 -5.606 -9.168 1.00 4.51 H new ATOM 0 HH22 ARG A 59 -18.402 -4.464 -8.563 1.00 4.51 H new ATOM 379 N ALA A 60 -14.062 -13.037 -6.489 1.00 64.14 N ATOM 380 CA ALA A 60 -13.873 -14.349 -5.883 1.00 32.11 C ATOM 381 C ALA A 60 -12.396 -14.724 -5.833 1.00 41.21 C ATOM 382 O ALA A 60 -11.716 -14.476 -4.837 1.00 12.10 O ATOM 383 CB ALA A 60 -14.661 -15.402 -6.648 1.00 33.22 C ATOM 0 H ALA A 60 -13.201 -12.508 -6.626 1.00 64.14 H new ATOM 0 HA ALA A 60 -14.244 -14.305 -4.859 1.00 32.11 H new ATOM 0 HB1 ALA A 60 -14.511 -16.377 -6.184 1.00 33.22 H new ATOM 0 HB2 ALA A 60 -15.721 -15.150 -6.627 1.00 33.22 H new ATOM 0 HB3 ALA A 60 -14.316 -15.435 -7.682 1.00 33.22 H new ATOM 389 N ARG A 61 -11.905 -15.323 -6.913 1.00 54.23 N ATOM 390 CA ARG A 61 -10.509 -15.733 -6.991 1.00 64.43 C ATOM 391 C ARG A 61 -10.052 -16.360 -5.677 1.00 1.10 C ATOM 392 O ARG A 61 -9.500 -15.680 -4.812 1.00 14.15 O ATOM 393 CB ARG A 61 -9.621 -14.535 -7.333 1.00 60.31 C ATOM 394 CG ARG A 61 -10.043 -13.806 -8.598 1.00 14.43 C ATOM 395 CD ARG A 61 -8.847 -13.206 -9.320 1.00 55.45 C ATOM 396 NE ARG A 61 -8.792 -13.616 -10.721 1.00 51.10 N ATOM 397 CZ ARG A 61 -8.224 -12.890 -11.677 1.00 63.35 C ATOM 398 NH1 ARG A 61 -7.665 -11.724 -11.386 1.00 24.03 N ATOM 399 NH2 ARG A 61 -8.213 -13.331 -12.929 1.00 33.21 N ATOM 0 H ARG A 61 -12.454 -15.535 -7.746 1.00 54.23 H new ATOM 0 HA ARG A 61 -10.420 -16.479 -7.780 1.00 64.43 H new ATOM 0 HB2 ARG A 61 -9.634 -13.834 -6.498 1.00 60.31 H new ATOM 0 HB3 ARG A 61 -8.592 -14.877 -7.447 1.00 60.31 H new ATOM 0 HG2 ARG A 61 -10.561 -14.498 -9.262 1.00 14.43 H new ATOM 0 HG3 ARG A 61 -10.751 -13.016 -8.345 1.00 14.43 H new ATOM 0 HD2 ARG A 61 -8.897 -12.119 -9.262 1.00 55.45 H new ATOM 0 HD3 ARG A 61 -7.929 -13.511 -8.817 1.00 55.45 H new ATOM 0 HE ARG A 61 -9.213 -14.509 -10.979 1.00 51.10 H new ATOM 0 HH11 ARG A 61 -7.670 -11.382 -10.425 1.00 24.03 H new ATOM 0 HH12 ARG A 61 -7.230 -11.169 -12.123 1.00 24.03 H new ATOM 0 HH21 ARG A 61 -8.641 -14.228 -13.157 1.00 33.21 H new ATOM 0 HH22 ARG A 61 -7.777 -12.773 -13.663 1.00 33.21 H new ATOM 413 N VAL A 62 -10.286 -17.661 -5.534 1.00 51.44 N ATOM 414 CA VAL A 62 -9.899 -18.379 -4.326 1.00 64.35 C ATOM 415 C VAL A 62 -8.410 -18.214 -4.043 1.00 22.53 C ATOM 416 O VAL A 62 -7.587 -18.234 -4.957 1.00 74.44 O ATOM 417 CB VAL A 62 -10.226 -19.880 -4.437 1.00 62.31 C ATOM 418 CG1 VAL A 62 -11.659 -20.081 -4.907 1.00 24.43 C ATOM 419 CG2 VAL A 62 -9.247 -20.571 -5.374 1.00 41.15 C ATOM 0 H VAL A 62 -10.742 -18.239 -6.240 1.00 51.44 H new ATOM 0 HA VAL A 62 -10.472 -17.950 -3.504 1.00 64.35 H new ATOM 0 HB VAL A 62 -10.126 -20.330 -3.449 1.00 62.31 H new ATOM 0 HG11 VAL A 62 -11.872 -21.148 -4.980 1.00 24.43 H new ATOM 0 HG12 VAL A 62 -12.344 -19.622 -4.194 1.00 24.43 H new ATOM 0 HG13 VAL A 62 -11.790 -19.618 -5.885 1.00 24.43 H new ATOM 0 HG21 VAL A 62 -9.493 -21.631 -5.440 1.00 41.15 H new ATOM 0 HG22 VAL A 62 -9.312 -20.121 -6.365 1.00 41.15 H new ATOM 0 HG23 VAL A 62 -8.233 -20.457 -4.989 1.00 41.15 H new ATOM 429 N ASN A 63 -8.070 -18.052 -2.768 1.00 73.10 N ATOM 430 CA ASN A 63 -6.679 -17.884 -2.363 1.00 15.31 C ATOM 431 C ASN A 63 -6.113 -19.187 -1.809 1.00 24.31 C ATOM 432 O ASN A 63 -6.859 -20.092 -1.432 1.00 4.34 O ATOM 433 CB ASN A 63 -6.563 -16.777 -1.313 1.00 42.10 C ATOM 434 CG ASN A 63 -7.503 -15.619 -1.587 1.00 3.30 C ATOM 435 OD1 ASN A 63 -8.509 -15.445 -0.899 1.00 23.11 O ATOM 436 ND2 ASN A 63 -7.178 -14.820 -2.597 1.00 11.43 N ATOM 0 H ASN A 63 -8.739 -18.034 -1.998 1.00 73.10 H new ATOM 0 HA ASN A 63 -6.101 -17.603 -3.243 1.00 15.31 H new ATOM 0 HB2 ASN A 63 -6.778 -17.191 -0.328 1.00 42.10 H new ATOM 0 HB3 ASN A 63 -5.537 -16.410 -1.288 1.00 42.10 H new ATOM 0 HD21 ASN A 63 -7.772 -14.024 -2.829 1.00 11.43 H new ATOM 0 HD22 ASN A 63 -6.334 -15.002 -3.140 1.00 11.43 H new ATOM 443 N THR A 64 -4.787 -19.277 -1.762 1.00 60.30 N ATOM 444 CA THR A 64 -4.119 -20.469 -1.255 1.00 33.41 C ATOM 445 C THR A 64 -2.902 -20.102 -0.414 1.00 70.21 C ATOM 446 O THR A 64 -2.729 -20.602 0.698 1.00 13.31 O ATOM 447 CB THR A 64 -3.676 -21.396 -2.403 1.00 4.13 C ATOM 448 OG1 THR A 64 -4.808 -21.773 -3.193 1.00 73.43 O ATOM 449 CG2 THR A 64 -2.992 -22.642 -1.859 1.00 53.42 C ATOM 0 H THR A 64 -4.155 -18.538 -2.069 1.00 60.30 H new ATOM 0 HA THR A 64 -4.842 -20.995 -0.632 1.00 33.41 H new ATOM 0 HB THR A 64 -2.965 -20.853 -3.025 1.00 4.13 H new ATOM 0 HG1 THR A 64 -4.907 -22.748 -3.179 1.00 73.43 H new ATOM 0 HG21 THR A 64 -2.688 -23.281 -2.688 1.00 53.42 H new ATOM 0 HG22 THR A 64 -2.113 -22.352 -1.283 1.00 53.42 H new ATOM 0 HG23 THR A 64 -3.684 -23.186 -1.216 1.00 53.42 H new TER 457 THR A 64