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 Single : A 42 ASN : amide:sc= -0.0229 K(o=-0.023,f=-0.63) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 CYS SG : rot -65:sc= 0.462 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.349 X(o=-0.35,f=-0.026) USER MOD Single : A 51 HIS : no HD1:sc= -0.0369 X(o=-0.037,f=-0.0015) USER MOD Single : A 52 ASN :FLIP amide:sc= -0.0146 F(o=-0.99,f=-0.015) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 ASN : amide:sc= -0.479 X(o=-0.48,f=-0.9!) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 38 1.576 -0.055 0.166 1.00 64.12 N ATOM 2 CA ILE A 38 2.208 -0.027 -1.148 1.00 0.25 C ATOM 3 C ILE A 38 2.958 -1.325 -1.425 1.00 22.22 C ATOM 4 O ILE A 38 2.534 -2.135 -2.248 1.00 71.32 O ATOM 5 CB ILE A 38 3.186 1.156 -1.276 1.00 63.34 C ATOM 6 CG1 ILE A 38 2.458 2.478 -1.025 1.00 24.23 C ATOM 7 CG2 ILE A 38 3.838 1.157 -2.651 1.00 74.23 C ATOM 8 CD1 ILE A 38 3.390 3.636 -0.742 1.00 74.12 C ATOM 0 HA ILE A 38 1.409 0.091 -1.880 1.00 0.25 H new ATOM 0 HB ILE A 38 3.967 1.045 -0.524 1.00 63.34 H new ATOM 0 HG12 ILE A 38 1.847 2.718 -1.895 1.00 24.23 H new ATOM 0 HG13 ILE A 38 1.778 2.355 -0.182 1.00 24.23 H new ATOM 0 HG21 ILE A 38 4.526 1.999 -2.727 1.00 74.23 H new ATOM 0 HG22 ILE A 38 4.386 0.226 -2.794 1.00 74.23 H new ATOM 0 HG23 ILE A 38 3.069 1.247 -3.418 1.00 74.23 H new ATOM 0 HD11 ILE A 38 2.806 4.541 -0.574 1.00 74.12 H new ATOM 0 HD12 ILE A 38 3.983 3.417 0.146 1.00 74.12 H new ATOM 0 HD13 ILE A 38 4.053 3.786 -1.594 1.00 74.12 H new ATOM 20 N ALA A 39 4.075 -1.517 -0.730 1.00 51.22 N ATOM 21 CA ALA A 39 4.882 -2.719 -0.899 1.00 4.45 C ATOM 22 C ALA A 39 4.140 -3.953 -0.399 1.00 72.43 C ATOM 23 O ALA A 39 4.263 -5.037 -0.972 1.00 14.41 O ATOM 24 CB ALA A 39 6.210 -2.569 -0.171 1.00 1.53 C ATOM 0 H ALA A 39 4.441 -0.856 -0.045 1.00 51.22 H new ATOM 0 HA ALA A 39 5.076 -2.850 -1.964 1.00 4.45 H new ATOM 0 HB1 ALA A 39 6.803 -3.474 -0.305 1.00 1.53 H new ATOM 0 HB2 ALA A 39 6.753 -1.716 -0.577 1.00 1.53 H new ATOM 0 HB3 ALA A 39 6.026 -2.410 0.892 1.00 1.53 H new ATOM 30 N ILE A 40 3.371 -3.783 0.671 1.00 73.13 N ATOM 31 CA ILE A 40 2.608 -4.884 1.246 1.00 25.30 C ATOM 32 C ILE A 40 1.496 -5.333 0.305 1.00 71.51 C ATOM 33 O ILE A 40 1.504 -6.462 -0.190 1.00 14.35 O ATOM 34 CB ILE A 40 1.992 -4.494 2.602 1.00 31.13 C ATOM 35 CG1 ILE A 40 3.089 -4.321 3.655 1.00 52.21 C ATOM 36 CG2 ILE A 40 0.984 -5.543 3.047 1.00 21.35 C ATOM 37 CD1 ILE A 40 3.807 -2.992 3.567 1.00 74.25 C ATOM 0 H ILE A 40 3.260 -2.893 1.157 1.00 73.13 H new ATOM 0 HA ILE A 40 3.307 -5.707 1.397 1.00 25.30 H new ATOM 0 HB ILE A 40 1.471 -3.543 2.488 1.00 31.13 H new ATOM 0 HG12 ILE A 40 2.648 -4.422 4.647 1.00 52.21 H new ATOM 0 HG13 ILE A 40 3.816 -5.126 3.546 1.00 52.21 H new ATOM 0 HG21 ILE A 40 0.557 -5.253 4.007 1.00 21.35 H new ATOM 0 HG22 ILE A 40 0.189 -5.621 2.305 1.00 21.35 H new ATOM 0 HG23 ILE A 40 1.483 -6.507 3.148 1.00 21.35 H new ATOM 0 HD11 ILE A 40 4.571 -2.939 4.343 1.00 74.25 H new ATOM 0 HD12 ILE A 40 4.277 -2.897 2.588 1.00 74.25 H new ATOM 0 HD13 ILE A 40 3.091 -2.182 3.706 1.00 74.25 H new ATOM 49 N LEU A 41 0.541 -4.443 0.060 1.00 72.43 N ATOM 50 CA LEU A 41 -0.579 -4.747 -0.825 1.00 10.24 C ATOM 51 C LEU A 41 -0.086 -5.293 -2.160 1.00 65.25 C ATOM 52 O LEU A 41 -0.647 -6.247 -2.697 1.00 64.33 O ATOM 53 CB LEU A 41 -1.427 -3.494 -1.055 1.00 24.43 C ATOM 54 CG LEU A 41 -2.910 -3.731 -1.340 1.00 11.10 C ATOM 55 CD1 LEU A 41 -3.086 -4.533 -2.620 1.00 33.43 C ATOM 56 CD2 LEU A 41 -3.572 -4.441 -0.168 1.00 10.31 C ATOM 0 H LEU A 41 0.519 -3.505 0.461 1.00 72.43 H new ATOM 0 HA LEU A 41 -1.192 -5.511 -0.346 1.00 10.24 H new ATOM 0 HB2 LEU A 41 -1.344 -2.857 -0.175 1.00 24.43 H new ATOM 0 HB3 LEU A 41 -1.001 -2.940 -1.891 1.00 24.43 H new ATOM 0 HG LEU A 41 -3.394 -2.763 -1.473 1.00 11.10 H new ATOM 0 HD11 LEU A 41 -4.148 -4.692 -2.807 1.00 33.43 H new ATOM 0 HD12 LEU A 41 -2.649 -3.986 -3.455 1.00 33.43 H new ATOM 0 HD13 LEU A 41 -2.588 -5.497 -2.517 1.00 33.43 H new ATOM 0 HD21 LEU A 41 -4.627 -4.601 -0.389 1.00 10.31 H new ATOM 0 HD22 LEU A 41 -3.086 -5.402 -0.003 1.00 10.31 H new ATOM 0 HD23 LEU A 41 -3.478 -3.828 0.729 1.00 10.31 H new ATOM 68 N ASN A 42 0.969 -4.682 -2.690 1.00 64.54 N ATOM 69 CA ASN A 42 1.540 -5.109 -3.963 1.00 10.10 C ATOM 70 C ASN A 42 2.033 -6.550 -3.882 1.00 64.31 C ATOM 71 O ASN A 42 1.943 -7.305 -4.851 1.00 11.22 O ATOM 72 CB ASN A 42 2.692 -4.185 -4.364 1.00 60.41 C ATOM 73 CG ASN A 42 3.217 -4.486 -5.755 1.00 32.22 C ATOM 74 OD1 ASN A 42 3.979 -5.433 -5.951 1.00 50.34 O ATOM 75 ND2 ASN A 42 2.810 -3.679 -6.728 1.00 31.22 N ATOM 0 H ASN A 42 1.446 -3.890 -2.258 1.00 64.54 H new ATOM 0 HA ASN A 42 0.758 -5.054 -4.721 1.00 10.10 H new ATOM 0 HB2 ASN A 42 2.355 -3.149 -4.322 1.00 60.41 H new ATOM 0 HB3 ASN A 42 3.503 -4.286 -3.643 1.00 60.41 H new ATOM 0 HD21 ASN A 42 3.130 -3.832 -7.685 1.00 31.22 H new ATOM 0 HD22 ASN A 42 2.178 -2.906 -6.519 1.00 31.22 H new ATOM 82 N LYS A 43 2.555 -6.927 -2.720 1.00 4.23 N ATOM 83 CA LYS A 43 3.062 -8.278 -2.510 1.00 11.24 C ATOM 84 C LYS A 43 1.918 -9.285 -2.455 1.00 20.43 C ATOM 85 O LYS A 43 1.979 -10.344 -3.081 1.00 70.04 O ATOM 86 CB LYS A 43 3.876 -8.344 -1.216 1.00 3.24 C ATOM 87 CG LYS A 43 4.266 -9.756 -0.814 1.00 1.35 C ATOM 88 CD LYS A 43 5.148 -9.760 0.424 1.00 41.23 C ATOM 89 CE LYS A 43 6.568 -9.323 0.097 1.00 0.14 C ATOM 90 NZ LYS A 43 7.514 -9.638 1.204 1.00 74.53 N ATOM 0 H LYS A 43 2.638 -6.315 -1.908 1.00 4.23 H new ATOM 0 HA LYS A 43 3.707 -8.532 -3.351 1.00 11.24 H new ATOM 0 HB2 LYS A 43 4.780 -7.746 -1.334 1.00 3.24 H new ATOM 0 HB3 LYS A 43 3.298 -7.892 -0.410 1.00 3.24 H new ATOM 0 HG2 LYS A 43 3.367 -10.342 -0.623 1.00 1.35 H new ATOM 0 HG3 LYS A 43 4.792 -10.238 -1.638 1.00 1.35 H new ATOM 0 HD2 LYS A 43 4.725 -9.094 1.176 1.00 41.23 H new ATOM 0 HD3 LYS A 43 5.164 -10.760 0.857 1.00 41.23 H new ATOM 0 HE2 LYS A 43 6.899 -9.818 -0.816 1.00 0.14 H new ATOM 0 HE3 LYS A 43 6.582 -8.251 -0.099 1.00 0.14 H new ATOM 0 HZ1 LYS A 43 8.471 -9.325 0.943 1.00 74.53 H new ATOM 0 HZ2 LYS A 43 7.213 -9.145 2.069 1.00 74.53 H new ATOM 0 HZ3 LYS A 43 7.520 -10.664 1.374 1.00 74.53 H new ATOM 104 N LEU A 44 0.876 -8.949 -1.703 1.00 35.40 N ATOM 105 CA LEU A 44 -0.284 -9.825 -1.568 1.00 2.53 C ATOM 106 C LEU A 44 -0.804 -10.255 -2.936 1.00 1.25 C ATOM 107 O LEU A 44 -0.774 -11.437 -3.278 1.00 70.41 O ATOM 108 CB LEU A 44 -1.393 -9.117 -0.787 1.00 70.21 C ATOM 109 CG LEU A 44 -0.991 -8.530 0.566 1.00 15.53 C ATOM 110 CD1 LEU A 44 -2.216 -8.025 1.314 1.00 51.25 C ATOM 111 CD2 LEU A 44 -0.246 -9.564 1.397 1.00 34.10 C ATOM 0 H LEU A 44 0.810 -8.077 -1.178 1.00 35.40 H new ATOM 0 HA LEU A 44 0.025 -10.716 -1.022 1.00 2.53 H new ATOM 0 HB2 LEU A 44 -1.789 -8.312 -1.406 1.00 70.21 H new ATOM 0 HB3 LEU A 44 -2.206 -9.825 -0.626 1.00 70.21 H new ATOM 0 HG LEU A 44 -0.324 -7.686 0.390 1.00 15.53 H new ATOM 0 HD11 LEU A 44 -1.910 -7.611 2.275 1.00 51.25 H new ATOM 0 HD12 LEU A 44 -2.708 -7.251 0.725 1.00 51.25 H new ATOM 0 HD13 LEU A 44 -2.908 -8.851 1.479 1.00 51.25 H new ATOM 0 HD21 LEU A 44 0.032 -9.128 2.356 1.00 34.10 H new ATOM 0 HD22 LEU A 44 -0.889 -10.428 1.564 1.00 34.10 H new ATOM 0 HD23 LEU A 44 0.653 -9.878 0.867 1.00 34.10 H new ATOM 123 N CYS A 45 -1.278 -9.288 -3.713 1.00 42.23 N ATOM 124 CA CYS A 45 -1.803 -9.566 -5.045 1.00 72.32 C ATOM 125 C CYS A 45 -0.755 -10.259 -5.909 1.00 43.05 C ATOM 126 O CYS A 45 -1.070 -11.174 -6.670 1.00 3.41 O ATOM 127 CB CYS A 45 -2.260 -8.271 -5.717 1.00 14.31 C ATOM 128 SG CYS A 45 -1.015 -6.960 -5.716 1.00 53.50 S ATOM 0 H CYS A 45 -1.310 -8.305 -3.444 1.00 42.23 H new ATOM 0 HA CYS A 45 -2.659 -10.233 -4.939 1.00 72.32 H new ATOM 0 HB2 CYS A 45 -2.542 -8.489 -6.747 1.00 14.31 H new ATOM 0 HB3 CYS A 45 -3.155 -7.908 -5.211 1.00 14.31 H new ATOM 0 HG CYS A 45 -0.784 -6.582 -4.494 1.00 53.50 H new ATOM 134 N GLU A 46 0.492 -9.815 -5.788 1.00 5.13 N ATOM 135 CA GLU A 46 1.587 -10.391 -6.560 1.00 73.22 C ATOM 136 C GLU A 46 1.644 -11.905 -6.376 1.00 43.03 C ATOM 137 O GLU A 46 2.087 -12.633 -7.265 1.00 52.24 O ATOM 138 CB GLU A 46 2.919 -9.765 -6.144 1.00 43.24 C ATOM 139 CG GLU A 46 3.348 -8.604 -7.027 1.00 31.35 C ATOM 140 CD GLU A 46 4.116 -9.057 -8.253 1.00 54.45 C ATOM 141 OE1 GLU A 46 5.355 -9.183 -8.166 1.00 13.23 O ATOM 142 OE2 GLU A 46 3.476 -9.285 -9.302 1.00 1.22 O ATOM 0 H GLU A 46 0.769 -9.058 -5.163 1.00 5.13 H new ATOM 0 HA GLU A 46 1.407 -10.176 -7.613 1.00 73.22 H new ATOM 0 HB2 GLU A 46 2.842 -9.418 -5.114 1.00 43.24 H new ATOM 0 HB3 GLU A 46 3.693 -10.532 -6.165 1.00 43.24 H new ATOM 0 HG2 GLU A 46 2.466 -8.046 -7.341 1.00 31.35 H new ATOM 0 HG3 GLU A 46 3.968 -7.921 -6.447 1.00 31.35 H new ATOM 149 N TYR A 47 1.195 -12.371 -5.217 1.00 33.43 N ATOM 150 CA TYR A 47 1.197 -13.798 -4.914 1.00 5.31 C ATOM 151 C TYR A 47 -0.148 -14.430 -5.258 1.00 24.33 C ATOM 152 O TYR A 47 -0.251 -15.645 -5.419 1.00 74.42 O ATOM 153 CB TYR A 47 1.518 -14.026 -3.436 1.00 1.02 C ATOM 154 CG TYR A 47 2.999 -14.032 -3.131 1.00 41.13 C ATOM 155 CD1 TYR A 47 3.808 -12.963 -3.499 1.00 31.35 C ATOM 156 CD2 TYR A 47 3.590 -15.106 -2.478 1.00 31.04 C ATOM 157 CE1 TYR A 47 5.162 -12.964 -3.223 1.00 73.42 C ATOM 158 CE2 TYR A 47 4.942 -15.115 -2.197 1.00 24.12 C ATOM 159 CZ TYR A 47 5.724 -14.042 -2.572 1.00 21.33 C ATOM 160 OH TYR A 47 7.072 -14.048 -2.295 1.00 61.21 O ATOM 0 H TYR A 47 0.825 -11.782 -4.471 1.00 33.43 H new ATOM 0 HA TYR A 47 1.966 -14.272 -5.523 1.00 5.31 H new ATOM 0 HB2 TYR A 47 1.037 -13.247 -2.844 1.00 1.02 H new ATOM 0 HB3 TYR A 47 1.087 -14.977 -3.122 1.00 1.02 H new ATOM 0 HD1 TYR A 47 3.371 -12.117 -4.009 1.00 31.35 H new ATOM 0 HD2 TYR A 47 2.982 -15.949 -2.185 1.00 31.04 H new ATOM 0 HE1 TYR A 47 5.777 -12.125 -3.515 1.00 73.42 H new ATOM 0 HE2 TYR A 47 5.385 -15.957 -1.686 1.00 24.12 H new ATOM 0 HH TYR A 47 7.307 -14.879 -1.832 1.00 61.21 H new ATOM 170 N ASN A 48 -1.176 -13.595 -5.368 1.00 63.25 N ATOM 171 CA ASN A 48 -2.515 -14.071 -5.693 1.00 74.33 C ATOM 172 C ASN A 48 -2.797 -13.927 -7.186 1.00 20.12 C ATOM 173 O ASN A 48 -3.908 -14.189 -7.647 1.00 61.02 O ATOM 174 CB ASN A 48 -3.563 -13.299 -4.888 1.00 63.04 C ATOM 175 CG ASN A 48 -3.375 -13.458 -3.392 1.00 64.20 C ATOM 176 OD1 ASN A 48 -3.401 -12.480 -2.644 1.00 73.54 O ATOM 177 ND2 ASN A 48 -3.183 -14.695 -2.948 1.00 43.02 N ATOM 0 H ASN A 48 -1.107 -12.586 -5.237 1.00 63.25 H new ATOM 0 HA ASN A 48 -2.571 -15.128 -5.431 1.00 74.33 H new ATOM 0 HB2 ASN A 48 -3.510 -12.242 -5.148 1.00 63.04 H new ATOM 0 HB3 ASN A 48 -4.558 -13.646 -5.165 1.00 63.04 H new ATOM 0 HD21 ASN A 48 -3.050 -14.864 -1.951 1.00 43.02 H new ATOM 0 HD22 ASN A 48 -3.169 -15.476 -3.604 1.00 43.02 H new ATOM 184 N VAL A 49 -1.783 -13.509 -7.936 1.00 65.12 N ATOM 185 CA VAL A 49 -1.920 -13.332 -9.377 1.00 4.41 C ATOM 186 C VAL A 49 -0.990 -14.271 -10.137 1.00 40.32 C ATOM 187 O VAL A 49 -1.273 -14.658 -11.271 1.00 41.12 O ATOM 188 CB VAL A 49 -1.619 -11.880 -9.795 1.00 3.14 C ATOM 189 CG1 VAL A 49 -1.679 -11.736 -11.308 1.00 33.03 C ATOM 190 CG2 VAL A 49 -2.588 -10.920 -9.120 1.00 65.33 C ATOM 0 H VAL A 49 -0.857 -13.286 -7.570 1.00 65.12 H new ATOM 0 HA VAL A 49 -2.954 -13.568 -9.628 1.00 4.41 H new ATOM 0 HB VAL A 49 -0.609 -11.629 -9.471 1.00 3.14 H new ATOM 0 HG11 VAL A 49 -1.464 -10.704 -11.584 1.00 33.03 H new ATOM 0 HG12 VAL A 49 -0.942 -12.395 -11.766 1.00 33.03 H new ATOM 0 HG13 VAL A 49 -2.675 -12.006 -11.660 1.00 33.03 H new ATOM 0 HG21 VAL A 49 -2.361 -9.899 -9.426 1.00 65.33 H new ATOM 0 HG22 VAL A 49 -3.608 -11.168 -9.412 1.00 65.33 H new ATOM 0 HG23 VAL A 49 -2.489 -11.005 -8.038 1.00 65.33 H new ATOM 200 N PHE A 50 0.121 -14.634 -9.505 1.00 60.22 N ATOM 201 CA PHE A 50 1.094 -15.528 -10.122 1.00 72.41 C ATOM 202 C PHE A 50 1.342 -16.752 -9.244 1.00 54.42 C ATOM 203 O PHE A 50 1.521 -17.863 -9.744 1.00 53.31 O ATOM 204 CB PHE A 50 2.411 -14.790 -10.371 1.00 73.11 C ATOM 205 CG PHE A 50 2.253 -13.546 -11.197 1.00 43.41 C ATOM 206 CD1 PHE A 50 1.966 -12.331 -10.596 1.00 11.12 C ATOM 207 CD2 PHE A 50 2.392 -13.591 -12.575 1.00 3.40 C ATOM 208 CE1 PHE A 50 1.821 -11.184 -11.353 1.00 12.40 C ATOM 209 CE2 PHE A 50 2.249 -12.447 -13.337 1.00 52.41 C ATOM 210 CZ PHE A 50 1.961 -11.242 -12.726 1.00 4.14 C ATOM 0 H PHE A 50 0.370 -14.323 -8.566 1.00 60.22 H new ATOM 0 HA PHE A 50 0.687 -15.863 -11.076 1.00 72.41 H new ATOM 0 HB2 PHE A 50 2.857 -14.526 -9.412 1.00 73.11 H new ATOM 0 HB3 PHE A 50 3.107 -15.463 -10.872 1.00 73.11 H new ATOM 0 HD1 PHE A 50 1.854 -12.280 -9.523 1.00 11.12 H new ATOM 0 HD2 PHE A 50 2.615 -14.531 -13.059 1.00 3.40 H new ATOM 0 HE1 PHE A 50 1.598 -10.243 -10.872 1.00 12.40 H new ATOM 0 HE2 PHE A 50 2.362 -12.495 -14.410 1.00 52.41 H new ATOM 0 HZ PHE A 50 1.846 -10.348 -13.320 1.00 4.14 H new ATOM 220 N HIS A 51 1.351 -16.539 -7.932 1.00 51.31 N ATOM 221 CA HIS A 51 1.577 -17.623 -6.983 1.00 73.33 C ATOM 222 C HIS A 51 0.252 -18.185 -6.475 1.00 63.00 C ATOM 223 O HIS A 51 0.129 -18.548 -5.306 1.00 11.30 O ATOM 224 CB HIS A 51 2.421 -17.132 -5.807 1.00 31.52 C ATOM 225 CG HIS A 51 3.402 -18.148 -5.309 1.00 24.42 C ATOM 226 ND1 HIS A 51 3.431 -18.591 -4.003 1.00 14.50 N ATOM 227 CD2 HIS A 51 4.393 -18.811 -5.950 1.00 43.32 C ATOM 228 CE1 HIS A 51 4.398 -19.480 -3.862 1.00 54.53 C ATOM 229 NE2 HIS A 51 4.997 -19.632 -5.030 1.00 12.44 N ATOM 0 H HIS A 51 1.204 -15.626 -7.502 1.00 51.31 H new ATOM 0 HA HIS A 51 2.115 -18.418 -7.499 1.00 73.33 H new ATOM 0 HB2 HIS A 51 2.961 -16.234 -6.108 1.00 31.52 H new ATOM 0 HB3 HIS A 51 1.759 -16.847 -4.989 1.00 31.52 H new ATOM 0 HD2 HIS A 51 4.659 -18.712 -6.992 1.00 43.32 H new ATOM 0 HE1 HIS A 51 4.655 -19.995 -2.948 1.00 54.53 H new ATOM 0 HE2 HIS A 51 5.781 -20.257 -5.218 1.00 12.44 H new ATOM 237 N ASN A 52 -0.735 -18.253 -7.362 1.00 14.13 N ATOM 238 CA ASN A 52 -2.051 -18.769 -7.002 1.00 72.12 C ATOM 239 C ASN A 52 -2.716 -19.444 -8.198 1.00 70.10 C ATOM 240 O ASN A 52 -2.314 -19.239 -9.344 1.00 15.03 O ATOM 241 CB ASN A 52 -2.941 -17.638 -6.481 1.00 64.50 C ATOM 242 CG ASN A 52 -4.254 -18.148 -5.919 1.00 63.11 C ATOM 243 OD1 ASN A 52 -4.172 -19.086 -4.983 1.00 15.00 O flip ATOM 244 ND2 ASN A 52 -5.328 -17.703 -6.322 1.00 70.40 N flip ATOM 0 H ASN A 52 -0.649 -17.958 -8.335 1.00 14.13 H new ATOM 0 HA ASN A 52 -1.920 -19.511 -6.214 1.00 72.12 H new ATOM 0 HB2 ASN A 52 -2.407 -17.087 -5.707 1.00 64.50 H new ATOM 0 HB3 ASN A 52 -3.143 -16.936 -7.290 1.00 64.50 H new ATOM 0 HD21 ASN A 52 -5.343 -16.982 -7.043 1.00 70.40 H new ATOM 0 HD22 ASN A 52 -6.203 -18.055 -5.935 1.00 70.40 H new ATOM 251 N LYS A 53 -3.736 -20.250 -7.924 1.00 20.34 N ATOM 252 CA LYS A 53 -4.459 -20.955 -8.975 1.00 53.04 C ATOM 253 C LYS A 53 -5.956 -20.675 -8.888 1.00 11.11 C ATOM 254 O LYS A 53 -6.387 -19.751 -8.197 1.00 4.20 O ATOM 255 CB LYS A 53 -4.205 -22.461 -8.877 1.00 3.21 C ATOM 256 CG LYS A 53 -4.890 -23.117 -7.691 1.00 74.32 C ATOM 257 CD LYS A 53 -3.887 -23.792 -6.771 1.00 34.24 C ATOM 258 CE LYS A 53 -3.364 -22.830 -5.715 1.00 50.24 C ATOM 259 NZ LYS A 53 -2.816 -23.549 -4.532 1.00 11.20 N ATOM 0 H LYS A 53 -4.081 -20.431 -6.981 1.00 20.34 H new ATOM 0 HA LYS A 53 -4.094 -20.593 -9.936 1.00 53.04 H new ATOM 0 HB2 LYS A 53 -4.548 -22.939 -9.794 1.00 3.21 H new ATOM 0 HB3 LYS A 53 -3.131 -22.636 -8.808 1.00 3.21 H new ATOM 0 HG2 LYS A 53 -5.450 -22.367 -7.132 1.00 74.32 H new ATOM 0 HG3 LYS A 53 -5.611 -23.853 -8.047 1.00 74.32 H new ATOM 0 HD2 LYS A 53 -4.356 -24.648 -6.285 1.00 34.24 H new ATOM 0 HD3 LYS A 53 -3.054 -24.177 -7.359 1.00 34.24 H new ATOM 0 HE2 LYS A 53 -2.587 -22.201 -6.150 1.00 50.24 H new ATOM 0 HE3 LYS A 53 -4.169 -22.168 -5.397 1.00 50.24 H new ATOM 0 HZ1 LYS A 53 -2.470 -22.858 -3.836 1.00 11.20 H new ATOM 0 HZ2 LYS A 53 -3.564 -24.130 -4.102 1.00 11.20 H new ATOM 0 HZ3 LYS A 53 -2.031 -24.162 -4.831 1.00 11.20 H new ATOM 273 N THR A 54 -6.746 -21.480 -9.592 1.00 14.34 N ATOM 274 CA THR A 54 -8.195 -21.319 -9.593 1.00 41.31 C ATOM 275 C THR A 54 -8.591 -19.909 -10.016 1.00 1.31 C ATOM 276 O THR A 54 -9.096 -19.127 -9.210 1.00 52.10 O ATOM 277 CB THR A 54 -8.794 -21.614 -8.205 1.00 53.41 C ATOM 278 OG1 THR A 54 -8.363 -22.900 -7.748 1.00 63.34 O ATOM 279 CG2 THR A 54 -10.314 -21.570 -8.252 1.00 12.14 C ATOM 0 H THR A 54 -6.407 -22.250 -10.169 1.00 14.34 H new ATOM 0 HA THR A 54 -8.592 -22.036 -10.312 1.00 41.31 H new ATOM 0 HB THR A 54 -8.445 -20.848 -7.513 1.00 53.41 H new ATOM 0 HG1 THR A 54 -8.747 -23.079 -6.864 1.00 63.34 H new ATOM 0 HG21 THR A 54 -10.715 -21.781 -7.261 1.00 12.14 H new ATOM 0 HG22 THR A 54 -10.640 -20.580 -8.572 1.00 12.14 H new ATOM 0 HG23 THR A 54 -10.678 -22.317 -8.957 1.00 12.14 H new ATOM 287 N PHE A 55 -8.359 -19.590 -11.285 1.00 12.51 N ATOM 288 CA PHE A 55 -8.692 -18.272 -11.815 1.00 21.40 C ATOM 289 C PHE A 55 -10.180 -18.176 -12.139 1.00 61.50 C ATOM 290 O PHE A 55 -10.745 -19.066 -12.774 1.00 35.13 O ATOM 291 CB PHE A 55 -7.865 -17.980 -13.069 1.00 74.21 C ATOM 292 CG PHE A 55 -6.504 -17.419 -12.773 1.00 12.14 C ATOM 293 CD1 PHE A 55 -5.912 -16.510 -13.635 1.00 60.50 C ATOM 294 CD2 PHE A 55 -5.817 -17.800 -11.632 1.00 24.13 C ATOM 295 CE1 PHE A 55 -4.660 -15.992 -13.365 1.00 44.40 C ATOM 296 CE2 PHE A 55 -4.564 -17.284 -11.356 1.00 73.42 C ATOM 297 CZ PHE A 55 -3.985 -16.380 -12.225 1.00 25.05 C ATOM 0 H PHE A 55 -7.942 -20.225 -11.965 1.00 12.51 H new ATOM 0 HA PHE A 55 -8.456 -17.530 -11.052 1.00 21.40 H new ATOM 0 HB2 PHE A 55 -7.753 -18.900 -13.643 1.00 74.21 H new ATOM 0 HB3 PHE A 55 -8.410 -17.276 -13.698 1.00 74.21 H new ATOM 0 HD1 PHE A 55 -6.435 -16.203 -14.528 1.00 60.50 H new ATOM 0 HD2 PHE A 55 -6.265 -18.508 -10.950 1.00 24.13 H new ATOM 0 HE1 PHE A 55 -4.210 -15.284 -14.045 1.00 44.40 H new ATOM 0 HE2 PHE A 55 -4.039 -17.587 -10.462 1.00 73.42 H new ATOM 0 HZ PHE A 55 -3.006 -15.977 -12.013 1.00 25.05 H new ATOM 307 N GLU A 56 -10.807 -17.091 -11.697 1.00 41.44 N ATOM 308 CA GLU A 56 -12.229 -16.879 -11.939 1.00 72.23 C ATOM 309 C GLU A 56 -12.519 -15.409 -12.228 1.00 74.24 C ATOM 310 O GLU A 56 -11.612 -14.577 -12.245 1.00 5.12 O ATOM 311 CB GLU A 56 -13.049 -17.345 -10.734 1.00 1.31 C ATOM 312 CG GLU A 56 -12.894 -18.825 -10.427 1.00 44.32 C ATOM 313 CD GLU A 56 -13.536 -19.709 -11.478 1.00 53.12 C ATOM 314 OE1 GLU A 56 -13.040 -20.835 -11.691 1.00 52.34 O ATOM 315 OE2 GLU A 56 -14.536 -19.274 -12.087 1.00 73.23 O ATOM 0 H GLU A 56 -10.353 -16.345 -11.170 1.00 41.44 H new ATOM 0 HA GLU A 56 -12.514 -17.466 -12.812 1.00 72.23 H new ATOM 0 HB2 GLU A 56 -12.752 -16.768 -9.858 1.00 1.31 H new ATOM 0 HB3 GLU A 56 -14.102 -17.129 -10.916 1.00 1.31 H new ATOM 0 HG2 GLU A 56 -11.834 -19.068 -10.352 1.00 44.32 H new ATOM 0 HG3 GLU A 56 -13.340 -19.039 -9.456 1.00 44.32 H new ATOM 322 N LEU A 57 -13.790 -15.097 -12.457 1.00 33.15 N ATOM 323 CA LEU A 57 -14.202 -13.728 -12.746 1.00 2.32 C ATOM 324 C LEU A 57 -13.439 -12.734 -11.875 1.00 62.43 C ATOM 325 O LEU A 57 -12.859 -13.089 -10.848 1.00 54.43 O ATOM 326 CB LEU A 57 -15.707 -13.568 -12.522 1.00 64.42 C ATOM 327 CG LEU A 57 -16.306 -14.387 -11.378 1.00 64.42 C ATOM 328 CD1 LEU A 57 -17.213 -13.520 -10.519 1.00 24.31 C ATOM 329 CD2 LEU A 57 -17.070 -15.585 -11.923 1.00 25.40 C ATOM 0 H LEU A 57 -14.553 -15.774 -12.448 1.00 33.15 H new ATOM 0 HA LEU A 57 -13.972 -13.519 -13.791 1.00 2.32 H new ATOM 0 HB2 LEU A 57 -15.916 -12.515 -12.337 1.00 64.42 H new ATOM 0 HB3 LEU A 57 -16.222 -13.838 -13.444 1.00 64.42 H new ATOM 0 HG LEU A 57 -15.491 -14.754 -10.754 1.00 64.42 H new ATOM 0 HD11 LEU A 57 -17.630 -14.120 -9.710 1.00 24.31 H new ATOM 0 HD12 LEU A 57 -16.637 -12.695 -10.099 1.00 24.31 H new ATOM 0 HD13 LEU A 57 -18.023 -13.123 -11.131 1.00 24.31 H new ATOM 0 HD21 LEU A 57 -17.489 -16.156 -11.095 1.00 25.40 H new ATOM 0 HD22 LEU A 57 -17.876 -15.239 -12.570 1.00 25.40 H new ATOM 0 HD23 LEU A 57 -16.393 -16.219 -12.495 1.00 25.40 H new ATOM 341 N PRO A 58 -13.439 -11.460 -12.292 1.00 50.43 N ATOM 342 CA PRO A 58 -12.754 -10.388 -11.564 1.00 24.25 C ATOM 343 C PRO A 58 -13.436 -10.058 -10.241 1.00 34.24 C ATOM 344 O PRO A 58 -13.334 -8.937 -9.741 1.00 74.53 O ATOM 345 CB PRO A 58 -12.839 -9.197 -12.521 1.00 50.01 C ATOM 346 CG PRO A 58 -14.039 -9.471 -13.361 1.00 22.04 C ATOM 347 CD PRO A 58 -14.109 -10.966 -13.507 1.00 41.12 C ATOM 0 HA PRO A 58 -11.734 -10.665 -11.297 1.00 24.25 H new ATOM 0 HB2 PRO A 58 -12.943 -8.258 -11.977 1.00 50.01 H new ATOM 0 HB3 PRO A 58 -11.939 -9.114 -13.131 1.00 50.01 H new ATOM 0 HG2 PRO A 58 -14.942 -9.082 -12.890 1.00 22.04 H new ATOM 0 HG3 PRO A 58 -13.953 -8.987 -14.334 1.00 22.04 H new ATOM 0 HD2 PRO A 58 -15.140 -11.316 -13.568 1.00 41.12 H new ATOM 0 HD3 PRO A 58 -13.603 -11.305 -14.411 1.00 41.12 H new ATOM 355 N ARG A 59 -14.132 -11.041 -9.678 1.00 2.24 N ATOM 356 CA ARG A 59 -14.832 -10.854 -8.413 1.00 1.14 C ATOM 357 C ARG A 59 -14.929 -12.169 -7.645 1.00 73.35 C ATOM 358 O ARG A 59 -16.023 -12.682 -7.410 1.00 23.33 O ATOM 359 CB ARG A 59 -16.232 -10.290 -8.659 1.00 15.12 C ATOM 360 CG ARG A 59 -16.230 -8.873 -9.210 1.00 34.33 C ATOM 361 CD ARG A 59 -15.646 -7.888 -8.210 1.00 45.32 C ATOM 362 NE ARG A 59 -15.631 -6.524 -8.731 1.00 43.52 N ATOM 363 CZ ARG A 59 -16.707 -5.747 -8.789 1.00 31.21 C ATOM 364 NH1 ARG A 59 -17.878 -6.198 -8.359 1.00 64.14 N ATOM 365 NH2 ARG A 59 -16.614 -4.517 -9.276 1.00 43.44 N ATOM 0 H ARG A 59 -14.226 -11.975 -10.078 1.00 2.24 H new ATOM 0 HA ARG A 59 -14.262 -10.144 -7.813 1.00 1.14 H new ATOM 0 HB2 ARG A 59 -16.759 -10.941 -9.356 1.00 15.12 H new ATOM 0 HB3 ARG A 59 -16.791 -10.306 -7.723 1.00 15.12 H new ATOM 0 HG2 ARG A 59 -15.652 -8.841 -10.134 1.00 34.33 H new ATOM 0 HG3 ARG A 59 -17.249 -8.578 -9.461 1.00 34.33 H new ATOM 0 HD2 ARG A 59 -16.228 -7.918 -7.289 1.00 45.32 H new ATOM 0 HD3 ARG A 59 -14.630 -8.190 -7.955 1.00 45.32 H new ATOM 0 HE ARG A 59 -14.746 -6.147 -9.069 1.00 43.52 H new ATOM 0 HH11 ARG A 59 -17.954 -7.143 -7.983 1.00 64.14 H new ATOM 0 HH12 ARG A 59 -18.703 -5.600 -8.404 1.00 64.14 H new ATOM 0 HH21 ARG A 59 -15.715 -4.166 -9.607 1.00 43.44 H new ATOM 0 HH22 ARG A 59 -17.441 -3.922 -9.320 1.00 43.44 H new ATOM 379 N ALA A 60 -13.778 -12.710 -7.259 1.00 51.25 N ATOM 380 CA ALA A 60 -13.734 -13.964 -6.518 1.00 63.12 C ATOM 381 C ALA A 60 -12.300 -14.460 -6.363 1.00 41.32 C ATOM 382 O ALA A 60 -11.627 -14.144 -5.382 1.00 44.32 O ATOM 383 CB ALA A 60 -14.586 -15.017 -7.211 1.00 12.02 C ATOM 0 H ALA A 60 -12.864 -12.299 -7.447 1.00 51.25 H new ATOM 0 HA ALA A 60 -14.138 -13.783 -5.522 1.00 63.12 H new ATOM 0 HB1 ALA A 60 -14.544 -15.948 -6.646 1.00 12.02 H new ATOM 0 HB2 ALA A 60 -15.619 -14.672 -7.265 1.00 12.02 H new ATOM 0 HB3 ALA A 60 -14.207 -15.186 -8.219 1.00 12.02 H new ATOM 389 N ARG A 61 -11.839 -15.238 -7.337 1.00 33.11 N ATOM 390 CA ARG A 61 -10.486 -15.779 -7.307 1.00 42.11 C ATOM 391 C ARG A 61 -10.139 -16.300 -5.915 1.00 71.15 C ATOM 392 O ARG A 61 -9.612 -15.566 -5.080 1.00 0.14 O ATOM 393 CB ARG A 61 -9.477 -14.709 -7.729 1.00 21.14 C ATOM 394 CG ARG A 61 -9.783 -14.081 -9.078 1.00 54.13 C ATOM 395 CD ARG A 61 -8.510 -13.696 -9.816 1.00 34.32 C ATOM 396 NE ARG A 61 -8.493 -14.210 -11.183 1.00 32.23 N ATOM 397 CZ ARG A 61 -7.832 -13.629 -12.178 1.00 33.41 C ATOM 398 NH1 ARG A 61 -7.138 -12.521 -11.959 1.00 61.34 N ATOM 399 NH2 ARG A 61 -7.865 -14.157 -13.395 1.00 23.52 N ATOM 0 H ARG A 61 -12.383 -15.508 -8.157 1.00 33.11 H new ATOM 0 HA ARG A 61 -10.439 -16.611 -8.010 1.00 42.11 H new ATOM 0 HB2 ARG A 61 -9.452 -13.926 -6.971 1.00 21.14 H new ATOM 0 HB3 ARG A 61 -8.482 -15.153 -7.762 1.00 21.14 H new ATOM 0 HG2 ARG A 61 -10.358 -14.781 -9.684 1.00 54.13 H new ATOM 0 HG3 ARG A 61 -10.404 -13.197 -8.936 1.00 54.13 H new ATOM 0 HD2 ARG A 61 -8.417 -12.610 -9.836 1.00 34.32 H new ATOM 0 HD3 ARG A 61 -7.646 -14.080 -9.273 1.00 34.32 H new ATOM 0 HE ARG A 61 -9.017 -15.061 -11.385 1.00 32.23 H new ATOM 0 HH11 ARG A 61 -7.111 -12.113 -11.025 1.00 61.34 H new ATOM 0 HH12 ARG A 61 -6.631 -12.077 -12.725 1.00 61.34 H new ATOM 0 HH21 ARG A 61 -8.398 -15.009 -13.567 1.00 23.52 H new ATOM 0 HH22 ARG A 61 -7.357 -13.710 -14.159 1.00 23.52 H new ATOM 413 N VAL A 62 -10.439 -17.572 -5.674 1.00 33.32 N ATOM 414 CA VAL A 62 -10.159 -18.192 -4.384 1.00 72.22 C ATOM 415 C VAL A 62 -8.688 -18.047 -4.013 1.00 23.31 C ATOM 416 O VAL A 62 -7.809 -18.151 -4.867 1.00 44.41 O ATOM 417 CB VAL A 62 -10.532 -19.687 -4.387 1.00 41.31 C ATOM 418 CG1 VAL A 62 -11.928 -19.888 -4.957 1.00 43.02 C ATOM 419 CG2 VAL A 62 -9.506 -20.490 -5.172 1.00 4.31 C ATOM 0 H VAL A 62 -10.876 -18.193 -6.355 1.00 33.32 H new ATOM 0 HA VAL A 62 -10.770 -17.674 -3.644 1.00 72.22 H new ATOM 0 HB VAL A 62 -10.531 -20.046 -3.358 1.00 41.31 H new ATOM 0 HG11 VAL A 62 -12.174 -20.950 -4.951 1.00 43.02 H new ATOM 0 HG12 VAL A 62 -12.651 -19.345 -4.349 1.00 43.02 H new ATOM 0 HG13 VAL A 62 -11.961 -19.514 -5.980 1.00 43.02 H new ATOM 0 HG21 VAL A 62 -9.785 -21.544 -5.164 1.00 4.31 H new ATOM 0 HG22 VAL A 62 -9.473 -20.131 -6.201 1.00 4.31 H new ATOM 0 HG23 VAL A 62 -8.524 -20.371 -4.715 1.00 4.31 H new ATOM 429 N ASN A 63 -8.427 -17.808 -2.732 1.00 12.23 N ATOM 430 CA ASN A 63 -7.061 -17.649 -2.246 1.00 52.54 C ATOM 431 C ASN A 63 -6.584 -18.913 -1.539 1.00 72.52 C ATOM 432 O ASN A 63 -7.388 -19.756 -1.140 1.00 34.33 O ATOM 433 CB ASN A 63 -6.972 -16.454 -1.294 1.00 71.14 C ATOM 434 CG ASN A 63 -7.646 -16.724 0.037 1.00 74.21 C ATOM 435 OD1 ASN A 63 -7.162 -17.522 0.840 1.00 11.31 O ATOM 436 ND2 ASN A 63 -8.771 -16.059 0.276 1.00 24.12 N ATOM 0 H ASN A 63 -9.144 -17.720 -2.011 1.00 12.23 H new ATOM 0 HA ASN A 63 -6.415 -17.470 -3.105 1.00 52.54 H new ATOM 0 HB2 ASN A 63 -5.924 -16.206 -1.124 1.00 71.14 H new ATOM 0 HB3 ASN A 63 -7.434 -15.585 -1.762 1.00 71.14 H new ATOM 0 HD21 ASN A 63 -9.270 -16.200 1.154 1.00 24.12 H new ATOM 0 HD22 ASN A 63 -9.136 -15.407 -0.419 1.00 24.12 H new ATOM 443 N THR A 64 -5.270 -19.040 -1.387 1.00 4.12 N ATOM 444 CA THR A 64 -4.685 -20.201 -0.729 1.00 24.23 C ATOM 445 C THR A 64 -4.665 -20.023 0.785 1.00 32.52 C ATOM 446 O THR A 64 -4.867 -18.920 1.294 1.00 60.43 O ATOM 447 CB THR A 64 -3.249 -20.463 -1.222 1.00 0.30 C ATOM 448 OG1 THR A 64 -2.780 -21.719 -0.720 1.00 4.22 O ATOM 449 CG2 THR A 64 -2.312 -19.350 -0.775 1.00 73.34 C ATOM 0 H THR A 64 -4.590 -18.352 -1.711 1.00 4.12 H new ATOM 0 HA THR A 64 -5.311 -21.056 -0.984 1.00 24.23 H new ATOM 0 HB THR A 64 -3.262 -20.490 -2.312 1.00 0.30 H new ATOM 0 HG1 THR A 64 -1.867 -21.879 -1.039 1.00 4.22 H new ATOM 0 HG21 THR A 64 -1.304 -19.557 -1.135 1.00 73.34 H new ATOM 0 HG22 THR A 64 -2.655 -18.399 -1.183 1.00 73.34 H new ATOM 0 HG23 THR A 64 -2.305 -19.296 0.314 1.00 73.34 H new