USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=4 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 52 ASN : amide:sc= 0.637 K(o=0.93,f=-1.9) USER MOD Set 1.2: A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.3: A 64 THR OG1 : rot 59:sc= 0.294 USER MOD Single : A 42 ASN : amide:sc= -0.113 K(o=-0.11,f=-2.1!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 CYS SG : rot 180:sc= -0.119 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.351 X(o=-0.35,f=-0.18) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 ASN : amide:sc= 0.514 K(o=0.51,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 38 0.447 0.235 0.097 1.00 61.12 N ATOM 2 CA ILE A 38 1.053 0.183 -1.228 1.00 1.02 C ATOM 3 C ILE A 38 1.964 -1.032 -1.368 1.00 43.44 C ATOM 4 O ILE A 38 1.634 -1.991 -2.064 1.00 74.14 O ATOM 5 CB ILE A 38 1.865 1.457 -1.526 1.00 3.24 C ATOM 6 CG1 ILE A 38 0.971 2.694 -1.423 1.00 54.22 C ATOM 7 CG2 ILE A 38 2.501 1.370 -2.905 1.00 25.42 C ATOM 8 CD1 ILE A 38 1.740 3.996 -1.398 1.00 2.23 C ATOM 0 HA ILE A 38 0.236 0.107 -1.946 1.00 1.02 H new ATOM 0 HB ILE A 38 2.660 1.544 -0.786 1.00 3.24 H new ATOM 0 HG12 ILE A 38 0.281 2.705 -2.267 1.00 54.22 H new ATOM 0 HG13 ILE A 38 0.367 2.621 -0.519 1.00 54.22 H new ATOM 0 HG21 ILE A 38 3.071 2.278 -3.101 1.00 25.42 H new ATOM 0 HG22 ILE A 38 3.167 0.508 -2.945 1.00 25.42 H new ATOM 0 HG23 ILE A 38 1.721 1.262 -3.659 1.00 25.42 H new ATOM 0 HD11 ILE A 38 1.042 4.830 -1.324 1.00 2.23 H new ATOM 0 HD12 ILE A 38 2.410 4.006 -0.538 1.00 2.23 H new ATOM 0 HD13 ILE A 38 2.323 4.092 -2.314 1.00 2.23 H new ATOM 20 N ALA A 39 3.113 -0.983 -0.701 1.00 75.40 N ATOM 21 CA ALA A 39 4.070 -2.081 -0.748 1.00 61.31 C ATOM 22 C ALA A 39 3.403 -3.407 -0.400 1.00 34.42 C ATOM 23 O ALA A 39 3.692 -4.437 -1.009 1.00 72.43 O ATOM 24 CB ALA A 39 5.232 -1.809 0.196 1.00 60.13 C ATOM 0 H ALA A 39 3.403 -0.195 -0.122 1.00 75.40 H new ATOM 0 HA ALA A 39 4.452 -2.153 -1.766 1.00 61.31 H new ATOM 0 HB1 ALA A 39 5.939 -2.637 0.151 1.00 60.13 H new ATOM 0 HB2 ALA A 39 5.733 -0.887 -0.100 1.00 60.13 H new ATOM 0 HB3 ALA A 39 4.857 -1.707 1.214 1.00 60.13 H new ATOM 30 N ILE A 40 2.510 -3.374 0.584 1.00 74.54 N ATOM 31 CA ILE A 40 1.801 -4.574 1.012 1.00 63.20 C ATOM 32 C ILE A 40 0.923 -5.123 -0.107 1.00 15.20 C ATOM 33 O ILE A 40 0.717 -6.333 -0.214 1.00 2.33 O ATOM 34 CB ILE A 40 0.926 -4.300 2.249 1.00 1.31 C ATOM 35 CG1 ILE A 40 1.804 -4.057 3.478 1.00 21.14 C ATOM 36 CG2 ILE A 40 -0.026 -5.461 2.492 1.00 32.05 C ATOM 37 CD1 ILE A 40 2.375 -2.658 3.546 1.00 25.13 C ATOM 0 H ILE A 40 2.261 -2.530 1.099 1.00 74.54 H new ATOM 0 HA ILE A 40 2.560 -5.313 1.270 1.00 63.20 H new ATOM 0 HB ILE A 40 0.334 -3.403 2.066 1.00 1.31 H new ATOM 0 HG12 ILE A 40 1.217 -4.245 4.377 1.00 21.14 H new ATOM 0 HG13 ILE A 40 2.624 -4.776 3.477 1.00 21.14 H new ATOM 0 HG21 ILE A 40 -0.638 -5.252 3.370 1.00 32.05 H new ATOM 0 HG22 ILE A 40 -0.671 -5.591 1.623 1.00 32.05 H new ATOM 0 HG23 ILE A 40 0.547 -6.373 2.658 1.00 32.05 H new ATOM 0 HD11 ILE A 40 2.987 -2.558 4.443 1.00 25.13 H new ATOM 0 HD12 ILE A 40 2.990 -2.473 2.665 1.00 25.13 H new ATOM 0 HD13 ILE A 40 1.561 -1.934 3.579 1.00 25.13 H new ATOM 49 N LEU A 41 0.407 -4.226 -0.940 1.00 41.04 N ATOM 50 CA LEU A 41 -0.449 -4.620 -2.054 1.00 41.32 C ATOM 51 C LEU A 41 0.374 -5.229 -3.185 1.00 22.25 C ATOM 52 O LEU A 41 -0.127 -6.037 -3.965 1.00 35.22 O ATOM 53 CB LEU A 41 -1.233 -3.413 -2.572 1.00 43.43 C ATOM 54 CG LEU A 41 -2.639 -3.701 -3.098 1.00 53.10 C ATOM 55 CD1 LEU A 41 -3.639 -3.743 -1.953 1.00 10.32 C ATOM 56 CD2 LEU A 41 -3.048 -2.658 -4.128 1.00 11.44 C ATOM 0 H LEU A 41 0.566 -3.221 -0.865 1.00 41.04 H new ATOM 0 HA LEU A 41 -1.149 -5.373 -1.693 1.00 41.32 H new ATOM 0 HB2 LEU A 41 -1.311 -2.683 -1.766 1.00 43.43 H new ATOM 0 HB3 LEU A 41 -0.657 -2.946 -3.371 1.00 43.43 H new ATOM 0 HG LEU A 41 -2.632 -4.677 -3.583 1.00 53.10 H new ATOM 0 HD11 LEU A 41 -4.634 -3.949 -2.347 1.00 10.32 H new ATOM 0 HD12 LEU A 41 -3.356 -4.528 -1.252 1.00 10.32 H new ATOM 0 HD13 LEU A 41 -3.644 -2.782 -1.439 1.00 10.32 H new ATOM 0 HD21 LEU A 41 -4.052 -2.879 -4.491 1.00 11.44 H new ATOM 0 HD22 LEU A 41 -3.038 -1.670 -3.669 1.00 11.44 H new ATOM 0 HD23 LEU A 41 -2.348 -2.677 -4.963 1.00 11.44 H new ATOM 68 N ASN A 42 1.642 -4.837 -3.264 1.00 73.35 N ATOM 69 CA ASN A 42 2.535 -5.347 -4.298 1.00 43.55 C ATOM 70 C ASN A 42 2.956 -6.781 -3.996 1.00 20.45 C ATOM 71 O ASN A 42 3.122 -7.596 -4.903 1.00 64.43 O ATOM 72 CB ASN A 42 3.773 -4.455 -4.417 1.00 12.52 C ATOM 73 CG ASN A 42 4.370 -4.477 -5.810 1.00 45.24 C ATOM 74 OD1 ASN A 42 3.716 -4.879 -6.772 1.00 53.23 O ATOM 75 ND2 ASN A 42 5.621 -4.044 -5.925 1.00 14.12 N ATOM 0 H ASN A 42 2.073 -4.169 -2.625 1.00 73.35 H new ATOM 0 HA ASN A 42 1.995 -5.338 -5.245 1.00 43.55 H new ATOM 0 HB2 ASN A 42 3.506 -3.431 -4.155 1.00 12.52 H new ATOM 0 HB3 ASN A 42 4.524 -4.782 -3.698 1.00 12.52 H new ATOM 0 HD21 ASN A 42 6.076 -4.036 -6.838 1.00 14.12 H new ATOM 0 HD22 ASN A 42 6.126 -3.719 -5.100 1.00 14.12 H new ATOM 82 N LYS A 43 3.126 -7.084 -2.713 1.00 0.00 N ATOM 83 CA LYS A 43 3.525 -8.420 -2.288 1.00 63.41 C ATOM 84 C LYS A 43 2.338 -9.377 -2.315 1.00 71.43 C ATOM 85 O LYS A 43 2.390 -10.429 -2.955 1.00 35.04 O ATOM 86 CB LYS A 43 4.123 -8.373 -0.880 1.00 45.12 C ATOM 87 CG LYS A 43 4.945 -7.124 -0.610 1.00 71.12 C ATOM 88 CD LYS A 43 6.195 -7.442 0.194 1.00 55.33 C ATOM 89 CE LYS A 43 7.285 -8.039 -0.683 1.00 55.11 C ATOM 90 NZ LYS A 43 8.520 -8.335 0.093 1.00 65.21 N ATOM 0 H LYS A 43 2.993 -6.421 -1.949 1.00 0.00 H new ATOM 0 HA LYS A 43 4.280 -8.785 -2.985 1.00 63.41 H new ATOM 0 HB2 LYS A 43 3.316 -8.432 -0.149 1.00 45.12 H new ATOM 0 HB3 LYS A 43 4.752 -9.251 -0.732 1.00 45.12 H new ATOM 0 HG2 LYS A 43 5.227 -6.662 -1.556 1.00 71.12 H new ATOM 0 HG3 LYS A 43 4.338 -6.398 -0.069 1.00 71.12 H new ATOM 0 HD2 LYS A 43 6.565 -6.533 0.668 1.00 55.33 H new ATOM 0 HD3 LYS A 43 5.947 -8.140 0.994 1.00 55.33 H new ATOM 0 HE2 LYS A 43 6.918 -8.955 -1.145 1.00 55.11 H new ATOM 0 HE3 LYS A 43 7.521 -7.347 -1.491 1.00 55.11 H new ATOM 0 HZ1 LYS A 43 9.239 -8.740 -0.540 1.00 65.21 H new ATOM 0 HZ2 LYS A 43 8.885 -7.456 0.513 1.00 65.21 H new ATOM 0 HZ3 LYS A 43 8.301 -9.015 0.848 1.00 65.21 H new ATOM 104 N LEU A 44 1.269 -9.006 -1.619 1.00 71.43 N ATOM 105 CA LEU A 44 0.067 -9.832 -1.565 1.00 41.40 C ATOM 106 C LEU A 44 -0.398 -10.210 -2.968 1.00 4.32 C ATOM 107 O LEU A 44 -0.660 -11.379 -3.251 1.00 72.22 O ATOM 108 CB LEU A 44 -1.050 -9.092 -0.827 1.00 53.24 C ATOM 109 CG LEU A 44 -1.514 -9.717 0.489 1.00 42.30 C ATOM 110 CD1 LEU A 44 -0.337 -9.906 1.434 1.00 51.33 C ATOM 111 CD2 LEU A 44 -2.589 -8.857 1.138 1.00 24.02 C ATOM 0 H LEU A 44 1.210 -8.139 -1.084 1.00 71.43 H new ATOM 0 HA LEU A 44 0.308 -10.747 -1.024 1.00 41.40 H new ATOM 0 HB2 LEU A 44 -0.713 -8.076 -0.624 1.00 53.24 H new ATOM 0 HB3 LEU A 44 -1.910 -9.016 -1.493 1.00 53.24 H new ATOM 0 HG LEU A 44 -1.941 -10.696 0.274 1.00 42.30 H new ATOM 0 HD11 LEU A 44 -0.686 -10.352 2.365 1.00 51.33 H new ATOM 0 HD12 LEU A 44 0.400 -10.563 0.971 1.00 51.33 H new ATOM 0 HD13 LEU A 44 0.120 -8.939 1.644 1.00 51.33 H new ATOM 0 HD21 LEU A 44 -2.907 -9.317 2.073 1.00 24.02 H new ATOM 0 HD22 LEU A 44 -2.188 -7.864 1.340 1.00 24.02 H new ATOM 0 HD23 LEU A 44 -3.443 -8.773 0.466 1.00 24.02 H new ATOM 123 N CYS A 45 -0.495 -9.214 -3.842 1.00 22.05 N ATOM 124 CA CYS A 45 -0.926 -9.442 -5.216 1.00 74.30 C ATOM 125 C CYS A 45 0.079 -10.311 -5.964 1.00 61.34 C ATOM 126 O CYS A 45 -0.300 -11.218 -6.704 1.00 73.51 O ATOM 127 CB CYS A 45 -1.108 -8.109 -5.944 1.00 21.44 C ATOM 128 SG CYS A 45 -2.587 -7.194 -5.450 1.00 30.32 S ATOM 0 H CYS A 45 -0.281 -8.241 -3.623 1.00 22.05 H new ATOM 0 HA CYS A 45 -1.882 -9.966 -5.188 1.00 74.30 H new ATOM 0 HB2 CYS A 45 -0.232 -7.486 -5.764 1.00 21.44 H new ATOM 0 HB3 CYS A 45 -1.151 -8.296 -7.017 1.00 21.44 H new ATOM 0 HG CYS A 45 -2.652 -6.081 -6.118 1.00 30.32 H new ATOM 134 N GLU A 46 1.362 -10.026 -5.767 1.00 45.24 N ATOM 135 CA GLU A 46 2.422 -10.780 -6.426 1.00 61.33 C ATOM 136 C GLU A 46 2.289 -12.272 -6.136 1.00 33.51 C ATOM 137 O GLU A 46 2.723 -13.111 -6.926 1.00 50.00 O ATOM 138 CB GLU A 46 3.794 -10.281 -5.969 1.00 23.22 C ATOM 139 CG GLU A 46 4.416 -9.263 -6.909 1.00 41.25 C ATOM 140 CD GLU A 46 5.725 -8.706 -6.384 1.00 13.35 C ATOM 141 OE1 GLU A 46 6.373 -7.926 -7.113 1.00 73.11 O ATOM 142 OE2 GLU A 46 6.101 -9.049 -5.244 1.00 31.15 O ATOM 0 H GLU A 46 1.693 -9.279 -5.157 1.00 45.24 H new ATOM 0 HA GLU A 46 2.327 -10.626 -7.501 1.00 61.33 H new ATOM 0 HB2 GLU A 46 3.698 -9.837 -4.978 1.00 23.22 H new ATOM 0 HB3 GLU A 46 4.467 -11.133 -5.873 1.00 23.22 H new ATOM 0 HG2 GLU A 46 4.587 -9.728 -7.880 1.00 41.25 H new ATOM 0 HG3 GLU A 46 3.714 -8.444 -7.067 1.00 41.25 H new ATOM 149 N TYR A 47 1.686 -12.596 -4.997 1.00 50.22 N ATOM 150 CA TYR A 47 1.498 -13.986 -4.600 1.00 73.11 C ATOM 151 C TYR A 47 0.167 -14.525 -5.117 1.00 65.03 C ATOM 152 O TYR A 47 0.030 -15.718 -5.384 1.00 30.14 O ATOM 153 CB TYR A 47 1.556 -14.116 -3.077 1.00 53.40 C ATOM 154 CG TYR A 47 2.950 -13.976 -2.510 1.00 44.31 C ATOM 155 CD1 TYR A 47 3.203 -13.135 -1.433 1.00 71.21 C ATOM 156 CD2 TYR A 47 4.016 -14.685 -3.051 1.00 74.22 C ATOM 157 CE1 TYR A 47 4.476 -13.004 -0.913 1.00 12.14 C ATOM 158 CE2 TYR A 47 5.292 -14.561 -2.536 1.00 74.32 C ATOM 159 CZ TYR A 47 5.517 -13.719 -1.467 1.00 74.13 C ATOM 160 OH TYR A 47 6.786 -13.592 -0.951 1.00 33.13 O ATOM 0 H TYR A 47 1.319 -11.914 -4.333 1.00 50.22 H new ATOM 0 HA TYR A 47 2.303 -14.575 -5.039 1.00 73.11 H new ATOM 0 HB2 TYR A 47 0.914 -13.357 -2.631 1.00 53.40 H new ATOM 0 HB3 TYR A 47 1.151 -15.086 -2.788 1.00 53.40 H new ATOM 0 HD1 TYR A 47 2.390 -12.574 -0.995 1.00 71.21 H new ATOM 0 HD2 TYR A 47 3.844 -15.344 -3.889 1.00 74.22 H new ATOM 0 HE1 TYR A 47 4.655 -12.345 -0.077 1.00 12.14 H new ATOM 0 HE2 TYR A 47 6.109 -15.120 -2.968 1.00 74.32 H new ATOM 0 HH TYR A 47 7.403 -14.164 -1.454 1.00 33.13 H new ATOM 170 N ASN A 48 -0.810 -13.635 -5.257 1.00 62.22 N ATOM 171 CA ASN A 48 -2.130 -14.020 -5.743 1.00 11.13 C ATOM 172 C ASN A 48 -2.201 -13.920 -7.263 1.00 61.14 C ATOM 173 O ASN A 48 -3.252 -14.145 -7.863 1.00 15.01 O ATOM 174 CB ASN A 48 -3.206 -13.134 -5.112 1.00 34.44 C ATOM 175 CG ASN A 48 -3.272 -13.290 -3.604 1.00 54.35 C ATOM 176 OD1 ASN A 48 -3.295 -12.303 -2.868 1.00 62.41 O ATOM 177 ND2 ASN A 48 -3.304 -14.533 -3.139 1.00 4.12 N ATOM 0 H ASN A 48 -0.713 -12.643 -5.041 1.00 62.22 H new ATOM 0 HA ASN A 48 -2.307 -15.057 -5.457 1.00 11.13 H new ATOM 0 HB2 ASN A 48 -3.005 -12.091 -5.358 1.00 34.44 H new ATOM 0 HB3 ASN A 48 -4.176 -13.382 -5.543 1.00 34.44 H new ATOM 0 HD21 ASN A 48 -3.350 -14.700 -2.134 1.00 4.12 H new ATOM 0 HD22 ASN A 48 -3.283 -15.321 -3.787 1.00 4.12 H new ATOM 184 N VAL A 49 -1.074 -13.582 -7.882 1.00 10.20 N ATOM 185 CA VAL A 49 -1.007 -13.454 -9.333 1.00 10.22 C ATOM 186 C VAL A 49 -0.083 -14.506 -9.935 1.00 74.53 C ATOM 187 O VAL A 49 -0.198 -14.848 -11.113 1.00 34.35 O ATOM 188 CB VAL A 49 -0.515 -12.055 -9.751 1.00 31.33 C ATOM 189 CG1 VAL A 49 0.938 -11.857 -9.346 1.00 33.11 C ATOM 190 CG2 VAL A 49 -0.692 -11.854 -11.248 1.00 71.32 C ATOM 0 H VAL A 49 -0.195 -13.392 -7.401 1.00 10.20 H new ATOM 0 HA VAL A 49 -2.018 -13.603 -9.711 1.00 10.22 H new ATOM 0 HB VAL A 49 -1.116 -11.307 -9.234 1.00 31.33 H new ATOM 0 HG11 VAL A 49 1.268 -10.863 -9.649 1.00 33.11 H new ATOM 0 HG12 VAL A 49 1.031 -11.956 -8.264 1.00 33.11 H new ATOM 0 HG13 VAL A 49 1.557 -12.610 -9.834 1.00 33.11 H new ATOM 0 HG21 VAL A 49 -0.339 -10.861 -11.526 1.00 71.32 H new ATOM 0 HG22 VAL A 49 -0.117 -12.607 -11.787 1.00 71.32 H new ATOM 0 HG23 VAL A 49 -1.747 -11.950 -11.506 1.00 71.32 H new ATOM 200 N PHE A 50 0.833 -15.018 -9.120 1.00 50.01 N ATOM 201 CA PHE A 50 1.778 -16.032 -9.572 1.00 71.44 C ATOM 202 C PHE A 50 1.750 -17.250 -8.654 1.00 35.44 C ATOM 203 O PHE A 50 1.834 -18.390 -9.112 1.00 71.22 O ATOM 204 CB PHE A 50 3.193 -15.453 -9.627 1.00 21.41 C ATOM 205 CG PHE A 50 4.063 -16.093 -10.672 1.00 15.34 C ATOM 206 CD1 PHE A 50 3.953 -15.725 -12.003 1.00 3.52 C ATOM 207 CD2 PHE A 50 4.989 -17.062 -10.322 1.00 73.43 C ATOM 208 CE1 PHE A 50 4.752 -16.311 -12.967 1.00 2.43 C ATOM 209 CE2 PHE A 50 5.790 -17.652 -11.282 1.00 4.44 C ATOM 210 CZ PHE A 50 5.671 -17.276 -12.606 1.00 22.25 C ATOM 0 H PHE A 50 0.941 -14.747 -8.143 1.00 50.01 H new ATOM 0 HA PHE A 50 1.483 -16.347 -10.573 1.00 71.44 H new ATOM 0 HB2 PHE A 50 3.132 -14.383 -9.823 1.00 21.41 H new ATOM 0 HB3 PHE A 50 3.664 -15.572 -8.651 1.00 21.41 H new ATOM 0 HD1 PHE A 50 3.235 -14.972 -12.291 1.00 3.52 H new ATOM 0 HD2 PHE A 50 5.086 -17.360 -9.288 1.00 73.43 H new ATOM 0 HE1 PHE A 50 4.657 -16.014 -14.001 1.00 2.43 H new ATOM 0 HE2 PHE A 50 6.508 -18.406 -10.997 1.00 4.44 H new ATOM 0 HZ PHE A 50 6.296 -17.736 -13.357 1.00 22.25 H new ATOM 220 N HIS A 51 1.631 -17.001 -7.353 1.00 52.34 N ATOM 221 CA HIS A 51 1.591 -18.076 -6.369 1.00 23.21 C ATOM 222 C HIS A 51 0.151 -18.445 -6.025 1.00 24.13 C ATOM 223 O HIS A 51 -0.158 -18.775 -4.881 1.00 33.12 O ATOM 224 CB HIS A 51 2.341 -17.664 -5.102 1.00 23.11 C ATOM 225 CG HIS A 51 3.005 -18.809 -4.400 1.00 13.45 C ATOM 226 ND1 HIS A 51 4.040 -19.533 -4.952 1.00 53.24 N ATOM 227 CD2 HIS A 51 2.776 -19.352 -3.181 1.00 42.20 C ATOM 228 CE1 HIS A 51 4.418 -20.473 -4.105 1.00 70.11 C ATOM 229 NE2 HIS A 51 3.667 -20.384 -3.022 1.00 22.50 N ATOM 0 H HIS A 51 1.561 -16.064 -6.957 1.00 52.34 H new ATOM 0 HA HIS A 51 2.077 -18.950 -6.802 1.00 23.21 H new ATOM 0 HB2 HIS A 51 3.095 -16.921 -5.361 1.00 23.11 H new ATOM 0 HB3 HIS A 51 1.643 -17.184 -4.416 1.00 23.11 H new ATOM 0 HD2 HIS A 51 2.031 -19.033 -2.467 1.00 42.20 H new ATOM 0 HE1 HIS A 51 5.207 -21.192 -4.270 1.00 70.11 H new ATOM 0 HE2 HIS A 51 3.738 -20.985 -2.201 1.00 22.50 H new ATOM 237 N ASN A 52 -0.724 -18.386 -7.023 1.00 14.42 N ATOM 238 CA ASN A 52 -2.132 -18.712 -6.825 1.00 21.21 C ATOM 239 C ASN A 52 -2.751 -19.251 -8.111 1.00 32.42 C ATOM 240 O ASN A 52 -2.189 -19.098 -9.196 1.00 35.13 O ATOM 241 CB ASN A 52 -2.902 -17.477 -6.354 1.00 11.04 C ATOM 242 CG ASN A 52 -4.321 -17.806 -5.932 1.00 72.52 C ATOM 243 OD1 ASN A 52 -4.566 -18.816 -5.271 1.00 4.42 O ATOM 244 ND2 ASN A 52 -5.265 -16.954 -6.315 1.00 22.01 N ATOM 0 H ASN A 52 -0.484 -18.116 -7.977 1.00 14.42 H new ATOM 0 HA ASN A 52 -2.196 -19.485 -6.059 1.00 21.21 H new ATOM 0 HB2 ASN A 52 -2.374 -17.020 -5.517 1.00 11.04 H new ATOM 0 HB3 ASN A 52 -2.926 -16.740 -7.156 1.00 11.04 H new ATOM 0 HD21 ASN A 52 -6.238 -17.124 -6.062 1.00 22.01 H new ATOM 0 HD22 ASN A 52 -5.017 -16.130 -6.862 1.00 22.01 H new ATOM 251 N LYS A 53 -3.913 -19.883 -7.982 1.00 21.22 N ATOM 252 CA LYS A 53 -4.611 -20.444 -9.132 1.00 72.23 C ATOM 253 C LYS A 53 -6.115 -20.214 -9.022 1.00 1.44 C ATOM 254 O LYS A 53 -6.574 -19.431 -8.189 1.00 54.12 O ATOM 255 CB LYS A 53 -4.322 -21.942 -9.250 1.00 25.30 C ATOM 256 CG LYS A 53 -5.052 -22.786 -8.219 1.00 44.32 C ATOM 257 CD LYS A 53 -4.093 -23.677 -7.447 1.00 42.25 C ATOM 258 CE LYS A 53 -3.426 -22.922 -6.307 1.00 72.43 C ATOM 259 NZ LYS A 53 -2.521 -23.801 -5.515 1.00 53.33 N ATOM 0 H LYS A 53 -4.391 -20.019 -7.091 1.00 21.22 H new ATOM 0 HA LYS A 53 -4.248 -19.938 -10.027 1.00 72.23 H new ATOM 0 HB2 LYS A 53 -4.602 -22.280 -10.248 1.00 25.30 H new ATOM 0 HB3 LYS A 53 -3.249 -22.106 -9.147 1.00 25.30 H new ATOM 0 HG2 LYS A 53 -5.584 -22.135 -7.525 1.00 44.32 H new ATOM 0 HG3 LYS A 53 -5.802 -23.402 -8.716 1.00 44.32 H new ATOM 0 HD2 LYS A 53 -4.633 -24.536 -7.049 1.00 42.25 H new ATOM 0 HD3 LYS A 53 -3.331 -24.065 -8.123 1.00 42.25 H new ATOM 0 HE2 LYS A 53 -2.857 -22.084 -6.710 1.00 72.43 H new ATOM 0 HE3 LYS A 53 -4.190 -22.503 -5.652 1.00 72.43 H new ATOM 0 HZ1 LYS A 53 -2.086 -23.250 -4.748 1.00 53.33 H new ATOM 0 HZ2 LYS A 53 -3.068 -24.587 -5.109 1.00 53.33 H new ATOM 0 HZ3 LYS A 53 -1.777 -24.181 -6.134 1.00 53.33 H new ATOM 273 N THR A 54 -6.878 -20.901 -9.865 1.00 74.14 N ATOM 274 CA THR A 54 -8.330 -20.771 -9.862 1.00 20.50 C ATOM 275 C THR A 54 -8.756 -19.349 -10.205 1.00 43.51 C ATOM 276 O THR A 54 -9.300 -18.633 -9.364 1.00 41.20 O ATOM 277 CB THR A 54 -8.925 -21.158 -8.495 1.00 13.32 C ATOM 278 OG1 THR A 54 -8.467 -22.459 -8.111 1.00 75.22 O ATOM 279 CG2 THR A 54 -10.446 -21.143 -8.543 1.00 63.20 C ATOM 0 H THR A 54 -6.515 -21.554 -10.559 1.00 74.14 H new ATOM 0 HA THR A 54 -8.710 -21.454 -10.622 1.00 20.50 H new ATOM 0 HB THR A 54 -8.593 -20.426 -7.759 1.00 13.32 H new ATOM 0 HG1 THR A 54 -8.849 -22.696 -7.240 1.00 75.22 H new ATOM 0 HG21 THR A 54 -10.844 -21.420 -7.566 1.00 63.20 H new ATOM 0 HG22 THR A 54 -10.792 -20.143 -8.806 1.00 63.20 H new ATOM 0 HG23 THR A 54 -10.793 -21.855 -9.291 1.00 63.20 H new ATOM 287 N PHE A 55 -8.505 -18.944 -11.446 1.00 12.11 N ATOM 288 CA PHE A 55 -8.863 -17.605 -11.900 1.00 63.12 C ATOM 289 C PHE A 55 -10.339 -17.536 -12.280 1.00 41.14 C ATOM 290 O PHE A 55 -10.852 -18.411 -12.977 1.00 51.32 O ATOM 291 CB PHE A 55 -7.997 -17.201 -13.095 1.00 72.15 C ATOM 292 CG PHE A 55 -6.675 -16.606 -12.704 1.00 63.11 C ATOM 293 CD1 PHE A 55 -6.090 -15.616 -13.476 1.00 40.54 C ATOM 294 CD2 PHE A 55 -6.016 -17.038 -11.564 1.00 52.10 C ATOM 295 CE1 PHE A 55 -4.873 -15.066 -13.119 1.00 13.41 C ATOM 296 CE2 PHE A 55 -4.800 -16.491 -11.201 1.00 63.43 C ATOM 297 CZ PHE A 55 -4.227 -15.505 -11.980 1.00 61.03 C ATOM 0 H PHE A 55 -8.055 -19.524 -12.155 1.00 12.11 H new ATOM 0 HA PHE A 55 -8.685 -16.910 -11.079 1.00 63.12 H new ATOM 0 HB2 PHE A 55 -7.821 -18.077 -13.719 1.00 72.15 H new ATOM 0 HB3 PHE A 55 -8.545 -16.481 -13.703 1.00 72.15 H new ATOM 0 HD1 PHE A 55 -6.591 -15.269 -14.368 1.00 40.54 H new ATOM 0 HD2 PHE A 55 -6.458 -17.811 -10.952 1.00 52.10 H new ATOM 0 HE1 PHE A 55 -4.428 -14.294 -13.730 1.00 13.41 H new ATOM 0 HE2 PHE A 55 -4.298 -16.834 -10.309 1.00 63.43 H new ATOM 0 HZ PHE A 55 -3.276 -15.078 -11.699 1.00 61.03 H new ATOM 307 N GLU A 56 -11.015 -16.490 -11.816 1.00 40.44 N ATOM 308 CA GLU A 56 -12.432 -16.307 -12.107 1.00 33.04 C ATOM 309 C GLU A 56 -12.774 -14.826 -12.241 1.00 43.21 C ATOM 310 O GLU A 56 -11.905 -13.962 -12.111 1.00 61.42 O ATOM 311 CB GLU A 56 -13.287 -16.941 -11.007 1.00 4.34 C ATOM 312 CG GLU A 56 -12.889 -18.369 -10.674 1.00 2.24 C ATOM 313 CD GLU A 56 -13.856 -19.035 -9.714 1.00 63.23 C ATOM 314 OE1 GLU A 56 -14.156 -20.232 -9.911 1.00 3.50 O ATOM 315 OE2 GLU A 56 -14.313 -18.361 -8.768 1.00 25.13 O ATOM 0 H GLU A 56 -10.605 -15.757 -11.237 1.00 40.44 H new ATOM 0 HA GLU A 56 -12.648 -16.799 -13.055 1.00 33.04 H new ATOM 0 HB2 GLU A 56 -13.214 -16.333 -10.106 1.00 4.34 H new ATOM 0 HB3 GLU A 56 -14.332 -16.927 -11.317 1.00 4.34 H new ATOM 0 HG2 GLU A 56 -12.837 -18.952 -11.594 1.00 2.24 H new ATOM 0 HG3 GLU A 56 -11.890 -18.372 -10.238 1.00 2.24 H new ATOM 322 N LEU A 57 -14.044 -14.539 -12.503 1.00 31.21 N ATOM 323 CA LEU A 57 -14.502 -13.163 -12.656 1.00 10.40 C ATOM 324 C LEU A 57 -13.821 -12.246 -11.644 1.00 71.52 C ATOM 325 O LEU A 57 -13.299 -12.690 -10.621 1.00 15.01 O ATOM 326 CB LEU A 57 -16.021 -13.088 -12.488 1.00 4.33 C ATOM 327 CG LEU A 57 -16.538 -13.097 -11.049 1.00 23.22 C ATOM 328 CD1 LEU A 57 -18.050 -12.939 -11.024 1.00 71.41 C ATOM 329 CD2 LEU A 57 -16.122 -14.378 -10.341 1.00 63.50 C ATOM 0 H LEU A 57 -14.775 -15.241 -12.614 1.00 31.21 H new ATOM 0 HA LEU A 57 -14.237 -12.828 -13.659 1.00 10.40 H new ATOM 0 HB2 LEU A 57 -16.376 -12.180 -12.975 1.00 4.33 H new ATOM 0 HB3 LEU A 57 -16.467 -13.929 -13.019 1.00 4.33 H new ATOM 0 HG LEU A 57 -16.096 -12.253 -10.519 1.00 23.22 H new ATOM 0 HD11 LEU A 57 -18.400 -12.948 -9.992 1.00 71.41 H new ATOM 0 HD12 LEU A 57 -18.325 -11.994 -11.492 1.00 71.41 H new ATOM 0 HD13 LEU A 57 -18.511 -13.762 -11.570 1.00 71.41 H new ATOM 0 HD21 LEU A 57 -16.499 -14.367 -9.318 1.00 63.50 H new ATOM 0 HD22 LEU A 57 -16.535 -15.237 -10.870 1.00 63.50 H new ATOM 0 HD23 LEU A 57 -15.034 -14.449 -10.327 1.00 63.50 H new ATOM 341 N PRO A 58 -13.827 -10.937 -11.934 1.00 3.23 N ATOM 342 CA PRO A 58 -13.216 -9.930 -11.060 1.00 71.42 C ATOM 343 C PRO A 58 -13.990 -9.746 -9.759 1.00 64.01 C ATOM 344 O PRO A 58 -14.068 -8.640 -9.224 1.00 54.13 O ATOM 345 CB PRO A 58 -13.270 -8.652 -11.900 1.00 52.22 C ATOM 346 CG PRO A 58 -14.407 -8.864 -12.840 1.00 1.45 C ATOM 347 CD PRO A 58 -14.430 -10.338 -13.136 1.00 11.41 C ATOM 0 HA PRO A 58 -12.209 -10.213 -10.754 1.00 71.42 H new ATOM 0 HB2 PRO A 58 -13.432 -7.774 -11.275 1.00 52.22 H new ATOM 0 HB3 PRO A 58 -12.336 -8.492 -12.438 1.00 52.22 H new ATOM 0 HG2 PRO A 58 -15.348 -8.541 -12.394 1.00 1.45 H new ATOM 0 HG3 PRO A 58 -14.272 -8.285 -13.753 1.00 1.45 H new ATOM 0 HD2 PRO A 58 -15.445 -10.699 -13.299 1.00 11.41 H new ATOM 0 HD3 PRO A 58 -13.859 -10.577 -14.033 1.00 11.41 H new ATOM 355 N ARG A 59 -14.558 -10.836 -9.255 1.00 35.13 N ATOM 356 CA ARG A 59 -15.326 -10.794 -8.016 1.00 55.32 C ATOM 357 C ARG A 59 -15.326 -12.156 -7.329 1.00 63.21 C ATOM 358 O ARG A 59 -16.377 -12.766 -7.136 1.00 52.42 O ATOM 359 CB ARG A 59 -16.764 -10.353 -8.298 1.00 32.35 C ATOM 360 CG ARG A 59 -17.483 -9.805 -7.076 1.00 12.40 C ATOM 361 CD ARG A 59 -17.012 -8.399 -6.737 1.00 21.24 C ATOM 362 NE ARG A 59 -17.890 -7.746 -5.769 1.00 63.22 N ATOM 363 CZ ARG A 59 -19.089 -7.263 -6.074 1.00 31.41 C ATOM 364 NH1 ARG A 59 -19.551 -7.360 -7.313 1.00 31.21 N ATOM 365 NH2 ARG A 59 -19.829 -6.683 -5.138 1.00 52.41 N ATOM 0 H ARG A 59 -14.501 -11.759 -9.685 1.00 35.13 H new ATOM 0 HA ARG A 59 -14.855 -10.071 -7.350 1.00 55.32 H new ATOM 0 HB2 ARG A 59 -16.755 -9.590 -9.077 1.00 32.35 H new ATOM 0 HB3 ARG A 59 -17.325 -11.201 -8.689 1.00 32.35 H new ATOM 0 HG2 ARG A 59 -18.558 -9.796 -7.258 1.00 12.40 H new ATOM 0 HG3 ARG A 59 -17.310 -10.463 -6.225 1.00 12.40 H new ATOM 0 HD2 ARG A 59 -15.999 -8.443 -6.336 1.00 21.24 H new ATOM 0 HD3 ARG A 59 -16.969 -7.802 -7.648 1.00 21.24 H new ATOM 0 HE ARG A 59 -17.564 -7.656 -4.807 1.00 63.22 H new ATOM 0 HH11 ARG A 59 -18.985 -7.806 -8.035 1.00 31.21 H new ATOM 0 HH12 ARG A 59 -20.472 -6.988 -7.544 1.00 31.21 H new ATOM 0 HH21 ARG A 59 -19.477 -6.608 -4.184 1.00 52.41 H new ATOM 0 HH22 ARG A 59 -20.750 -6.312 -5.373 1.00 52.41 H new ATOM 379 N ALA A 60 -14.138 -12.628 -6.963 1.00 14.31 N ATOM 380 CA ALA A 60 -14.001 -13.917 -6.296 1.00 41.34 C ATOM 381 C ALA A 60 -12.549 -14.382 -6.296 1.00 61.50 C ATOM 382 O ALA A 60 -11.825 -14.187 -5.320 1.00 23.02 O ATOM 383 CB ALA A 60 -14.890 -14.954 -6.966 1.00 21.44 C ATOM 0 H ALA A 60 -13.257 -12.137 -7.117 1.00 14.31 H new ATOM 0 HA ALA A 60 -14.317 -13.799 -5.260 1.00 41.34 H new ATOM 0 HB1 ALA A 60 -14.778 -15.912 -6.458 1.00 21.44 H new ATOM 0 HB2 ALA A 60 -15.930 -14.633 -6.910 1.00 21.44 H new ATOM 0 HB3 ALA A 60 -14.600 -15.061 -8.011 1.00 21.44 H new ATOM 389 N ARG A 61 -12.130 -15.000 -7.396 1.00 10.30 N ATOM 390 CA ARG A 61 -10.765 -15.495 -7.521 1.00 64.02 C ATOM 391 C ARG A 61 -10.344 -16.253 -6.265 1.00 42.24 C ATOM 392 O ARG A 61 -9.772 -15.675 -5.341 1.00 42.21 O ATOM 393 CB ARG A 61 -9.800 -14.335 -7.777 1.00 72.42 C ATOM 394 CG ARG A 61 -10.133 -13.530 -9.023 1.00 21.14 C ATOM 395 CD ARG A 61 -8.876 -13.016 -9.706 1.00 25.00 C ATOM 396 NE ARG A 61 -8.777 -13.477 -11.088 1.00 44.43 N ATOM 397 CZ ARG A 61 -8.134 -12.810 -12.041 1.00 25.33 C ATOM 398 NH1 ARG A 61 -7.535 -11.660 -11.762 1.00 33.44 N ATOM 399 NH2 ARG A 61 -8.088 -13.294 -13.275 1.00 65.34 N ATOM 0 H ARG A 61 -12.717 -15.170 -8.213 1.00 10.30 H new ATOM 0 HA ARG A 61 -10.730 -16.181 -8.367 1.00 64.02 H new ATOM 0 HB2 ARG A 61 -9.806 -13.671 -6.913 1.00 72.42 H new ATOM 0 HB3 ARG A 61 -8.788 -14.729 -7.869 1.00 72.42 H new ATOM 0 HG2 ARG A 61 -10.698 -14.151 -9.718 1.00 21.14 H new ATOM 0 HG3 ARG A 61 -10.772 -12.689 -8.754 1.00 21.14 H new ATOM 0 HD2 ARG A 61 -8.872 -11.926 -9.686 1.00 25.00 H new ATOM 0 HD3 ARG A 61 -7.999 -13.348 -9.149 1.00 25.00 H new ATOM 0 HE ARG A 61 -9.226 -14.359 -11.335 1.00 44.43 H new ATOM 0 HH11 ARG A 61 -7.567 -11.285 -10.814 1.00 33.44 H new ATOM 0 HH12 ARG A 61 -7.042 -11.150 -12.496 1.00 33.44 H new ATOM 0 HH21 ARG A 61 -8.546 -14.179 -13.493 1.00 65.34 H new ATOM 0 HH22 ARG A 61 -7.594 -12.781 -14.006 1.00 65.34 H new ATOM 413 N VAL A 62 -10.632 -17.550 -6.239 1.00 64.30 N ATOM 414 CA VAL A 62 -10.283 -18.388 -5.098 1.00 1.35 C ATOM 415 C VAL A 62 -8.790 -18.314 -4.798 1.00 21.22 C ATOM 416 O VAL A 62 -7.959 -18.439 -5.697 1.00 33.25 O ATOM 417 CB VAL A 62 -10.675 -19.857 -5.339 1.00 72.40 C ATOM 418 CG1 VAL A 62 -10.474 -20.679 -4.075 1.00 3.33 C ATOM 419 CG2 VAL A 62 -12.114 -19.952 -5.822 1.00 55.23 C ATOM 0 H VAL A 62 -11.106 -18.044 -6.995 1.00 64.30 H new ATOM 0 HA VAL A 62 -10.842 -18.007 -4.243 1.00 1.35 H new ATOM 0 HB VAL A 62 -10.027 -20.264 -6.115 1.00 72.40 H new ATOM 0 HG11 VAL A 62 -10.757 -21.714 -4.266 1.00 3.33 H new ATOM 0 HG12 VAL A 62 -9.426 -20.638 -3.777 1.00 3.33 H new ATOM 0 HG13 VAL A 62 -11.095 -20.275 -3.276 1.00 3.33 H new ATOM 0 HG21 VAL A 62 -12.374 -20.998 -5.987 1.00 55.23 H new ATOM 0 HG22 VAL A 62 -12.779 -19.527 -5.070 1.00 55.23 H new ATOM 0 HG23 VAL A 62 -12.222 -19.399 -6.755 1.00 55.23 H new ATOM 429 N ASN A 63 -8.456 -18.111 -3.527 1.00 53.04 N ATOM 430 CA ASN A 63 -7.062 -18.021 -3.108 1.00 54.32 C ATOM 431 C ASN A 63 -6.548 -19.376 -2.633 1.00 35.32 C ATOM 432 O ASN A 63 -7.315 -20.330 -2.492 1.00 53.43 O ATOM 433 CB ASN A 63 -6.910 -16.985 -1.993 1.00 4.14 C ATOM 434 CG ASN A 63 -7.735 -17.328 -0.768 1.00 31.43 C ATOM 435 OD1 ASN A 63 -8.948 -17.521 -0.857 1.00 23.42 O ATOM 436 ND2 ASN A 63 -7.080 -17.406 0.385 1.00 44.04 N ATOM 0 H ASN A 63 -9.132 -18.006 -2.770 1.00 53.04 H new ATOM 0 HA ASN A 63 -6.469 -17.709 -3.968 1.00 54.32 H new ATOM 0 HB2 ASN A 63 -5.860 -16.910 -1.711 1.00 4.14 H new ATOM 0 HB3 ASN A 63 -7.210 -16.006 -2.367 1.00 4.14 H new ATOM 0 HD21 ASN A 63 -7.583 -17.634 1.243 1.00 44.04 H new ATOM 0 HD22 ASN A 63 -6.074 -17.238 0.413 1.00 44.04 H new ATOM 443 N THR A 64 -5.245 -19.455 -2.385 1.00 64.23 N ATOM 444 CA THR A 64 -4.627 -20.693 -1.926 1.00 74.02 C ATOM 445 C THR A 64 -4.399 -20.668 -0.419 1.00 40.52 C ATOM 446 O THR A 64 -4.761 -21.607 0.290 1.00 55.40 O ATOM 447 CB THR A 64 -3.283 -20.946 -2.634 1.00 23.35 C ATOM 448 OG1 THR A 64 -3.484 -21.048 -4.048 1.00 14.44 O ATOM 449 CG2 THR A 64 -2.631 -22.220 -2.117 1.00 2.14 C ATOM 0 H THR A 64 -4.596 -18.676 -2.494 1.00 64.23 H new ATOM 0 HA THR A 64 -5.316 -21.501 -2.172 1.00 74.02 H new ATOM 0 HB THR A 64 -2.623 -20.105 -2.422 1.00 23.35 H new ATOM 0 HG1 THR A 64 -3.885 -20.219 -4.382 1.00 14.44 H new ATOM 0 HG21 THR A 64 -1.683 -22.378 -2.631 1.00 2.14 H new ATOM 0 HG22 THR A 64 -2.452 -22.128 -1.046 1.00 2.14 H new ATOM 0 HG23 THR A 64 -3.291 -23.068 -2.303 1.00 2.14 H new