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 52 ASN : amide:sc= -0.312 X(o=0.48,f=0.14) 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 -49:sc= 0.794 USER MOD Single : A 42 ASN :FLIP amide:sc= 1 F(o=-0.05,f=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 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.38 X(o=-0.38,f=0) USER MOD Single : A 51 HIS : no HD1:sc= -0.0161 X(o=-0.016,f=-0.014) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 38 2.260 -0.017 0.033 1.00 62.12 N ATOM 2 CA ILE A 38 2.984 -0.215 -1.217 1.00 3.14 C ATOM 3 C ILE A 38 3.672 -1.576 -1.244 1.00 52.21 C ATOM 4 O ILE A 38 3.267 -2.472 -1.984 1.00 32.25 O ATOM 5 CB ILE A 38 4.039 0.885 -1.436 1.00 44.30 C ATOM 6 CG1 ILE A 38 3.377 2.264 -1.441 1.00 13.44 C ATOM 7 CG2 ILE A 38 4.789 0.648 -2.738 1.00 64.32 C ATOM 8 CD1 ILE A 38 2.299 2.413 -2.491 1.00 53.23 C ATOM 0 HA ILE A 38 2.248 -0.167 -2.019 1.00 3.14 H new ATOM 0 HB ILE A 38 4.755 0.849 -0.615 1.00 44.30 H new ATOM 0 HG12 ILE A 38 2.945 2.454 -0.459 1.00 13.44 H new ATOM 0 HG13 ILE A 38 4.141 3.024 -1.606 1.00 13.44 H new ATOM 0 HG21 ILE A 38 5.531 1.434 -2.879 1.00 64.32 H new ATOM 0 HG22 ILE A 38 5.288 -0.320 -2.699 1.00 64.32 H new ATOM 0 HG23 ILE A 38 4.086 0.660 -3.571 1.00 64.32 H new ATOM 0 HD11 ILE A 38 1.874 3.415 -2.436 1.00 53.23 H new ATOM 0 HD12 ILE A 38 2.730 2.255 -3.480 1.00 53.23 H new ATOM 0 HD13 ILE A 38 1.515 1.676 -2.315 1.00 53.23 H new ATOM 20 N ALA A 39 4.713 -1.723 -0.432 1.00 21.04 N ATOM 21 CA ALA A 39 5.455 -2.976 -0.360 1.00 13.23 C ATOM 22 C ALA A 39 4.529 -4.144 -0.040 1.00 32.35 C ATOM 23 O ALA A 39 4.758 -5.270 -0.483 1.00 44.23 O ATOM 24 CB ALA A 39 6.560 -2.876 0.681 1.00 44.53 C ATOM 0 H ALA A 39 5.062 -0.990 0.186 1.00 21.04 H new ATOM 0 HA ALA A 39 5.905 -3.160 -1.335 1.00 13.23 H new ATOM 0 HB1 ALA A 39 7.106 -3.819 0.724 1.00 44.53 H new ATOM 0 HB2 ALA A 39 7.244 -2.072 0.409 1.00 44.53 H new ATOM 0 HB3 ALA A 39 6.123 -2.665 1.657 1.00 44.53 H new ATOM 30 N ILE A 40 3.483 -3.870 0.733 1.00 23.12 N ATOM 31 CA ILE A 40 2.523 -4.899 1.112 1.00 61.31 C ATOM 32 C ILE A 40 1.670 -5.321 -0.080 1.00 5.10 C ATOM 33 O ILE A 40 1.645 -6.494 -0.455 1.00 52.11 O ATOM 34 CB ILE A 40 1.598 -4.417 2.245 1.00 4.12 C ATOM 35 CG1 ILE A 40 2.392 -4.244 3.542 1.00 60.31 C ATOM 36 CG2 ILE A 40 0.452 -5.396 2.446 1.00 34.20 C ATOM 37 CD1 ILE A 40 3.188 -2.959 3.597 1.00 54.12 C ATOM 0 H ILE A 40 3.279 -2.944 1.109 1.00 23.12 H new ATOM 0 HA ILE A 40 3.100 -5.754 1.464 1.00 61.31 H new ATOM 0 HB ILE A 40 1.179 -3.450 1.966 1.00 4.12 H new ATOM 0 HG12 ILE A 40 1.703 -4.272 4.386 1.00 60.31 H new ATOM 0 HG13 ILE A 40 3.072 -5.088 3.658 1.00 60.31 H new ATOM 0 HG21 ILE A 40 -0.193 -5.041 3.250 1.00 34.20 H new ATOM 0 HG22 ILE A 40 -0.126 -5.474 1.525 1.00 34.20 H new ATOM 0 HG23 ILE A 40 0.852 -6.376 2.707 1.00 34.20 H new ATOM 0 HD11 ILE A 40 3.725 -2.904 4.544 1.00 54.12 H new ATOM 0 HD12 ILE A 40 3.902 -2.937 2.773 1.00 54.12 H new ATOM 0 HD13 ILE A 40 2.512 -2.108 3.514 1.00 54.12 H new ATOM 49 N LEU A 41 0.975 -4.357 -0.673 1.00 72.10 N ATOM 50 CA LEU A 41 0.122 -4.627 -1.825 1.00 74.31 C ATOM 51 C LEU A 41 0.914 -5.294 -2.945 1.00 32.52 C ATOM 52 O LEU A 41 0.362 -6.049 -3.744 1.00 71.50 O ATOM 53 CB LEU A 41 -0.508 -3.329 -2.334 1.00 31.33 C ATOM 54 CG LEU A 41 -1.931 -3.444 -2.882 1.00 42.45 C ATOM 55 CD1 LEU A 41 -1.961 -4.349 -4.104 1.00 44.11 C ATOM 56 CD2 LEU A 41 -2.876 -3.962 -1.809 1.00 35.01 C ATOM 0 H LEU A 41 0.985 -3.381 -0.375 1.00 72.10 H new ATOM 0 HA LEU A 41 -0.668 -5.308 -1.509 1.00 74.31 H new ATOM 0 HB2 LEU A 41 -0.511 -2.606 -1.518 1.00 31.33 H new ATOM 0 HB3 LEU A 41 0.130 -2.922 -3.118 1.00 31.33 H new ATOM 0 HG LEU A 41 -2.265 -2.451 -3.183 1.00 42.45 H new ATOM 0 HD11 LEU A 41 -2.982 -4.419 -4.480 1.00 44.11 H new ATOM 0 HD12 LEU A 41 -1.316 -3.935 -4.879 1.00 44.11 H new ATOM 0 HD13 LEU A 41 -1.607 -5.343 -3.830 1.00 44.11 H new ATOM 0 HD21 LEU A 41 -3.884 -4.037 -2.217 1.00 35.01 H new ATOM 0 HD22 LEU A 41 -2.545 -4.946 -1.477 1.00 35.01 H new ATOM 0 HD23 LEU A 41 -2.878 -3.275 -0.963 1.00 35.01 H new ATOM 68 N ASN A 42 2.211 -5.012 -2.994 1.00 45.44 N ATOM 69 CA ASN A 42 3.080 -5.586 -4.015 1.00 44.23 C ATOM 70 C ASN A 42 3.223 -7.093 -3.824 1.00 10.44 C ATOM 71 O ASN A 42 2.877 -7.878 -4.707 1.00 13.25 O ATOM 72 CB ASN A 42 4.459 -4.922 -3.974 1.00 34.55 C ATOM 73 CG ASN A 42 4.544 -3.709 -4.879 1.00 70.35 C ATOM 74 OD1 ASN A 42 5.346 -3.813 -5.933 1.00 71.52 O flip ATOM 75 ND2 ASN A 42 3.896 -2.691 -4.635 1.00 3.25 N flip ATOM 0 H ASN A 42 2.684 -4.390 -2.339 1.00 45.44 H new ATOM 0 HA ASN A 42 2.625 -5.403 -4.988 1.00 44.23 H new ATOM 0 HB2 ASN A 42 4.686 -4.624 -2.950 1.00 34.55 H new ATOM 0 HB3 ASN A 42 5.217 -5.647 -4.270 1.00 34.55 H new ATOM 0 HD21 ASN A 42 3.292 -2.655 -3.814 1.00 3.25 H new ATOM 0 HD22 ASN A 42 3.963 -1.883 -5.254 1.00 3.25 H new ATOM 82 N LYS A 43 3.735 -7.490 -2.664 1.00 34.15 N ATOM 83 CA LYS A 43 3.922 -8.902 -2.353 1.00 71.41 C ATOM 84 C LYS A 43 2.587 -9.640 -2.348 1.00 72.12 C ATOM 85 O LYS A 43 2.486 -10.766 -2.839 1.00 11.53 O ATOM 86 CB LYS A 43 4.609 -9.060 -0.995 1.00 31.42 C ATOM 87 CG LYS A 43 3.882 -8.359 0.140 1.00 61.23 C ATOM 88 CD LYS A 43 4.643 -8.481 1.449 1.00 3.11 C ATOM 89 CE LYS A 43 5.861 -7.570 1.472 1.00 24.34 C ATOM 90 NZ LYS A 43 6.629 -7.703 2.741 1.00 23.53 N ATOM 0 H LYS A 43 4.028 -6.853 -1.923 1.00 34.15 H new ATOM 0 HA LYS A 43 4.555 -9.337 -3.126 1.00 71.41 H new ATOM 0 HB2 LYS A 43 4.693 -10.121 -0.761 1.00 31.42 H new ATOM 0 HB3 LYS A 43 5.624 -8.667 -1.063 1.00 31.42 H new ATOM 0 HG2 LYS A 43 3.749 -7.306 -0.108 1.00 61.23 H new ATOM 0 HG3 LYS A 43 2.887 -8.788 0.255 1.00 61.23 H new ATOM 0 HD2 LYS A 43 3.983 -8.229 2.279 1.00 3.11 H new ATOM 0 HD3 LYS A 43 4.957 -9.515 1.593 1.00 3.11 H new ATOM 0 HE2 LYS A 43 6.509 -7.809 0.629 1.00 24.34 H new ATOM 0 HE3 LYS A 43 5.543 -6.535 1.347 1.00 24.34 H new ATOM 0 HZ1 LYS A 43 7.451 -7.066 2.718 1.00 23.53 H new ATOM 0 HZ2 LYS A 43 6.018 -7.451 3.544 1.00 23.53 H new ATOM 0 HZ3 LYS A 43 6.955 -8.685 2.848 1.00 23.53 H new ATOM 104 N LEU A 44 1.564 -8.999 -1.793 1.00 22.42 N ATOM 105 CA LEU A 44 0.234 -9.594 -1.726 1.00 31.42 C ATOM 106 C LEU A 44 -0.295 -9.905 -3.122 1.00 63.24 C ATOM 107 O LEU A 44 -0.617 -11.052 -3.434 1.00 22.41 O ATOM 108 CB LEU A 44 -0.731 -8.655 -1.000 1.00 43.55 C ATOM 109 CG LEU A 44 -0.920 -8.911 0.495 1.00 13.20 C ATOM 110 CD1 LEU A 44 0.422 -8.922 1.209 1.00 24.50 C ATOM 111 CD2 LEU A 44 -1.841 -7.863 1.103 1.00 2.32 C ATOM 0 H LEU A 44 1.630 -8.067 -1.383 1.00 22.42 H new ATOM 0 HA LEU A 44 0.309 -10.528 -1.170 1.00 31.42 H new ATOM 0 HB2 LEU A 44 -0.378 -7.632 -1.131 1.00 43.55 H new ATOM 0 HB3 LEU A 44 -1.705 -8.721 -1.485 1.00 43.55 H new ATOM 0 HG LEU A 44 -1.383 -9.890 0.621 1.00 13.20 H new ATOM 0 HD11 LEU A 44 0.267 -9.106 2.272 1.00 24.50 H new ATOM 0 HD12 LEU A 44 1.049 -9.710 0.792 1.00 24.50 H new ATOM 0 HD13 LEU A 44 0.913 -7.958 1.075 1.00 24.50 H new ATOM 0 HD21 LEU A 44 -1.964 -8.061 2.168 1.00 2.32 H new ATOM 0 HD22 LEU A 44 -1.406 -6.873 0.966 1.00 2.32 H new ATOM 0 HD23 LEU A 44 -2.813 -7.904 0.611 1.00 2.32 H new ATOM 123 N CYS A 45 -0.379 -8.877 -3.959 1.00 71.35 N ATOM 124 CA CYS A 45 -0.867 -9.041 -5.324 1.00 52.33 C ATOM 125 C CYS A 45 -0.037 -10.074 -6.078 1.00 71.35 C ATOM 126 O CYS A 45 -0.580 -11.002 -6.677 1.00 64.33 O ATOM 127 CB CYS A 45 -0.833 -7.703 -6.064 1.00 45.31 C ATOM 128 SG CYS A 45 -2.034 -7.571 -7.409 1.00 31.41 S ATOM 0 H CYS A 45 -0.116 -7.922 -3.717 1.00 71.35 H new ATOM 0 HA CYS A 45 -1.897 -9.395 -5.275 1.00 52.33 H new ATOM 0 HB2 CYS A 45 -1.015 -6.900 -5.349 1.00 45.31 H new ATOM 0 HB3 CYS A 45 0.167 -7.549 -6.468 1.00 45.31 H new ATOM 0 HG CYS A 45 -1.929 -6.404 -7.971 1.00 31.41 H new ATOM 134 N GLU A 46 1.281 -9.905 -6.046 1.00 21.44 N ATOM 135 CA GLU A 46 2.185 -10.823 -6.729 1.00 5.14 C ATOM 136 C GLU A 46 1.946 -12.260 -6.276 1.00 22.41 C ATOM 137 O GLU A 46 2.226 -13.209 -7.010 1.00 4.44 O ATOM 138 CB GLU A 46 3.641 -10.430 -6.466 1.00 53.43 C ATOM 139 CG GLU A 46 4.162 -9.361 -7.412 1.00 2.41 C ATOM 140 CD GLU A 46 5.672 -9.390 -7.550 1.00 10.01 C ATOM 141 OE1 GLU A 46 6.218 -8.529 -8.271 1.00 10.41 O ATOM 142 OE2 GLU A 46 6.307 -10.274 -6.938 1.00 2.53 O ATOM 0 H GLU A 46 1.746 -9.142 -5.555 1.00 21.44 H new ATOM 0 HA GLU A 46 1.986 -10.759 -7.799 1.00 5.14 H new ATOM 0 HB2 GLU A 46 3.733 -10.072 -5.441 1.00 53.43 H new ATOM 0 HB3 GLU A 46 4.269 -11.317 -6.551 1.00 53.43 H new ATOM 0 HG2 GLU A 46 3.708 -9.498 -8.394 1.00 2.41 H new ATOM 0 HG3 GLU A 46 3.853 -8.380 -7.052 1.00 2.41 H new ATOM 149 N TYR A 47 1.427 -12.414 -5.063 1.00 1.52 N ATOM 150 CA TYR A 47 1.153 -13.735 -4.510 1.00 53.50 C ATOM 151 C TYR A 47 -0.192 -14.262 -5.001 1.00 60.03 C ATOM 152 O TYR A 47 -0.410 -15.471 -5.069 1.00 43.10 O ATOM 153 CB TYR A 47 1.165 -13.684 -2.981 1.00 44.53 C ATOM 154 CG TYR A 47 2.508 -14.023 -2.375 1.00 45.14 C ATOM 155 CD1 TYR A 47 3.684 -13.518 -2.916 1.00 44.01 C ATOM 156 CD2 TYR A 47 2.601 -14.848 -1.261 1.00 41.11 C ATOM 157 CE1 TYR A 47 4.914 -13.826 -2.366 1.00 75.20 C ATOM 158 CE2 TYR A 47 3.826 -15.160 -0.703 1.00 71.24 C ATOM 159 CZ TYR A 47 4.979 -14.647 -1.260 1.00 21.42 C ATOM 160 OH TYR A 47 6.202 -14.956 -0.708 1.00 55.41 O ATOM 0 H TYR A 47 1.187 -11.640 -4.444 1.00 1.52 H new ATOM 0 HA TYR A 47 1.936 -14.413 -4.850 1.00 53.50 H new ATOM 0 HB2 TYR A 47 0.871 -12.686 -2.657 1.00 44.53 H new ATOM 0 HB3 TYR A 47 0.417 -14.377 -2.597 1.00 44.53 H new ATOM 0 HD1 TYR A 47 3.636 -12.874 -3.781 1.00 44.01 H new ATOM 0 HD2 TYR A 47 1.700 -15.252 -0.824 1.00 41.11 H new ATOM 0 HE1 TYR A 47 5.819 -13.426 -2.800 1.00 75.20 H new ATOM 0 HE2 TYR A 47 3.880 -15.802 0.164 1.00 71.24 H new ATOM 0 HH TYR A 47 6.073 -15.544 0.066 1.00 55.41 H new ATOM 170 N ASN A 48 -1.091 -13.345 -5.344 1.00 3.34 N ATOM 171 CA ASN A 48 -2.415 -13.716 -5.829 1.00 41.21 C ATOM 172 C ASN A 48 -2.482 -13.623 -7.350 1.00 54.44 C ATOM 173 O ASN A 48 -3.542 -13.812 -7.948 1.00 43.34 O ATOM 174 CB ASN A 48 -3.481 -12.814 -5.204 1.00 34.21 C ATOM 175 CG ASN A 48 -3.497 -12.901 -3.690 1.00 22.10 C ATOM 176 OD1 ASN A 48 -3.549 -11.883 -2.999 1.00 61.32 O ATOM 177 ND2 ASN A 48 -3.451 -14.121 -3.167 1.00 10.20 N ATOM 0 H ASN A 48 -0.926 -12.340 -5.295 1.00 3.34 H new ATOM 0 HA ASN A 48 -2.606 -14.749 -5.537 1.00 41.21 H new ATOM 0 HB2 ASN A 48 -3.301 -11.782 -5.504 1.00 34.21 H new ATOM 0 HB3 ASN A 48 -4.461 -13.092 -5.592 1.00 34.21 H new ATOM 0 HD21 ASN A 48 -3.458 -14.242 -2.154 1.00 10.20 H new ATOM 0 HD22 ASN A 48 -3.409 -14.937 -3.778 1.00 10.20 H new ATOM 184 N VAL A 49 -1.344 -13.330 -7.971 1.00 62.40 N ATOM 185 CA VAL A 49 -1.272 -13.214 -9.423 1.00 14.34 C ATOM 186 C VAL A 49 -0.369 -14.288 -10.017 1.00 23.35 C ATOM 187 O VAL A 49 -0.572 -14.730 -11.148 1.00 20.14 O ATOM 188 CB VAL A 49 -0.753 -11.828 -9.849 1.00 42.04 C ATOM 189 CG1 VAL A 49 -0.609 -11.754 -11.362 1.00 23.21 C ATOM 190 CG2 VAL A 49 -1.677 -10.733 -9.340 1.00 11.44 C ATOM 0 H VAL A 49 -0.459 -13.168 -7.491 1.00 62.40 H new ATOM 0 HA VAL A 49 -2.285 -13.347 -9.802 1.00 14.34 H new ATOM 0 HB VAL A 49 0.231 -11.676 -9.406 1.00 42.04 H new ATOM 0 HG11 VAL A 49 -0.241 -10.768 -11.645 1.00 23.21 H new ATOM 0 HG12 VAL A 49 0.096 -12.514 -11.698 1.00 23.21 H new ATOM 0 HG13 VAL A 49 -1.579 -11.927 -11.829 1.00 23.21 H new ATOM 0 HG21 VAL A 49 -1.295 -9.761 -9.650 1.00 11.44 H new ATOM 0 HG22 VAL A 49 -2.675 -10.879 -9.752 1.00 11.44 H new ATOM 0 HG23 VAL A 49 -1.724 -10.774 -8.252 1.00 11.44 H new ATOM 200 N PHE A 50 0.630 -14.706 -9.246 1.00 3.40 N ATOM 201 CA PHE A 50 1.567 -15.729 -9.696 1.00 13.02 C ATOM 202 C PHE A 50 1.580 -16.914 -8.735 1.00 4.04 C ATOM 203 O PHE A 50 1.693 -18.067 -9.154 1.00 12.55 O ATOM 204 CB PHE A 50 2.975 -15.143 -9.821 1.00 15.24 C ATOM 205 CG PHE A 50 3.047 -13.946 -10.725 1.00 4.54 C ATOM 206 CD1 PHE A 50 2.847 -12.669 -10.224 1.00 34.44 C ATOM 207 CD2 PHE A 50 3.316 -14.096 -12.075 1.00 61.25 C ATOM 208 CE1 PHE A 50 2.913 -11.565 -11.053 1.00 23.44 C ATOM 209 CE2 PHE A 50 3.384 -12.996 -12.909 1.00 65.01 C ATOM 210 CZ PHE A 50 3.182 -11.729 -12.397 1.00 74.24 C ATOM 0 H PHE A 50 0.811 -14.352 -8.307 1.00 3.40 H new ATOM 0 HA PHE A 50 1.240 -16.081 -10.675 1.00 13.02 H new ATOM 0 HB2 PHE A 50 3.333 -14.862 -8.830 1.00 15.24 H new ATOM 0 HB3 PHE A 50 3.649 -15.913 -10.197 1.00 15.24 H new ATOM 0 HD1 PHE A 50 2.637 -12.535 -9.173 1.00 34.44 H new ATOM 0 HD2 PHE A 50 3.475 -15.084 -12.481 1.00 61.25 H new ATOM 0 HE1 PHE A 50 2.754 -10.576 -10.650 1.00 23.44 H new ATOM 0 HE2 PHE A 50 3.595 -13.127 -13.960 1.00 65.01 H new ATOM 0 HZ PHE A 50 3.234 -10.868 -13.047 1.00 74.24 H new ATOM 220 N HIS A 51 1.466 -16.622 -7.443 1.00 13.12 N ATOM 221 CA HIS A 51 1.465 -17.663 -6.421 1.00 12.52 C ATOM 222 C HIS A 51 0.039 -18.050 -6.042 1.00 33.34 C ATOM 223 O HIS A 51 -0.244 -18.359 -4.885 1.00 1.22 O ATOM 224 CB HIS A 51 2.224 -17.190 -5.181 1.00 0.32 C ATOM 225 CG HIS A 51 3.060 -18.258 -4.547 1.00 23.31 C ATOM 226 ND1 HIS A 51 2.886 -18.678 -3.245 1.00 15.30 N ATOM 227 CD2 HIS A 51 4.081 -18.995 -5.044 1.00 71.52 C ATOM 228 CE1 HIS A 51 3.763 -19.625 -2.968 1.00 65.23 C ATOM 229 NE2 HIS A 51 4.501 -19.837 -4.044 1.00 34.23 N ATOM 0 H HIS A 51 1.373 -15.674 -7.079 1.00 13.12 H new ATOM 0 HA HIS A 51 1.965 -18.541 -6.831 1.00 12.52 H new ATOM 0 HB2 HIS A 51 2.866 -16.353 -5.455 1.00 0.32 H new ATOM 0 HB3 HIS A 51 1.509 -16.817 -4.448 1.00 0.32 H new ATOM 0 HD2 HIS A 51 4.489 -18.932 -6.042 1.00 71.52 H new ATOM 0 HE1 HIS A 51 3.861 -20.139 -2.023 1.00 65.23 H new ATOM 0 HE2 HIS A 51 5.259 -20.515 -4.119 1.00 34.23 H new ATOM 237 N ASN A 52 -0.856 -18.031 -7.024 1.00 62.25 N ATOM 238 CA ASN A 52 -2.253 -18.380 -6.793 1.00 50.52 C ATOM 239 C ASN A 52 -2.872 -19.003 -8.040 1.00 61.15 C ATOM 240 O ASN A 52 -2.379 -18.814 -9.153 1.00 10.02 O ATOM 241 CB ASN A 52 -3.048 -17.139 -6.381 1.00 51.14 C ATOM 242 CG ASN A 52 -4.511 -17.448 -6.125 1.00 65.04 C ATOM 243 OD1 ASN A 52 -5.396 -16.908 -6.789 1.00 60.51 O ATOM 244 ND2 ASN A 52 -4.770 -18.320 -5.159 1.00 32.55 N ATOM 0 H ASN A 52 -0.639 -17.778 -7.988 1.00 62.25 H new ATOM 0 HA ASN A 52 -2.290 -19.112 -5.987 1.00 50.52 H new ATOM 0 HB2 ASN A 52 -2.607 -16.711 -5.481 1.00 51.14 H new ATOM 0 HB3 ASN A 52 -2.970 -16.385 -7.164 1.00 51.14 H new ATOM 0 HD21 ASN A 52 -5.735 -18.568 -4.941 1.00 32.55 H new ATOM 0 HD22 ASN A 52 -4.004 -18.743 -4.635 1.00 32.55 H new ATOM 251 N LYS A 53 -3.956 -19.747 -7.848 1.00 23.23 N ATOM 252 CA LYS A 53 -4.645 -20.398 -8.956 1.00 3.12 C ATOM 253 C LYS A 53 -6.149 -20.158 -8.877 1.00 70.30 C ATOM 254 O LYS A 53 -6.613 -19.295 -8.131 1.00 30.31 O ATOM 255 CB LYS A 53 -4.356 -21.901 -8.951 1.00 1.31 C ATOM 256 CG LYS A 53 -5.081 -22.656 -7.850 1.00 44.31 C ATOM 257 CD LYS A 53 -4.114 -23.457 -6.994 1.00 12.10 C ATOM 258 CE LYS A 53 -3.164 -22.549 -6.228 1.00 31.31 C ATOM 259 NZ LYS A 53 -2.753 -23.148 -4.928 1.00 5.21 N ATOM 0 H LYS A 53 -4.377 -19.914 -6.934 1.00 23.23 H new ATOM 0 HA LYS A 53 -4.274 -19.967 -9.886 1.00 3.12 H new ATOM 0 HB2 LYS A 53 -4.641 -22.320 -9.916 1.00 1.31 H new ATOM 0 HB3 LYS A 53 -3.283 -22.056 -8.840 1.00 1.31 H new ATOM 0 HG2 LYS A 53 -5.626 -21.951 -7.222 1.00 44.31 H new ATOM 0 HG3 LYS A 53 -5.819 -23.326 -8.292 1.00 44.31 H new ATOM 0 HD2 LYS A 53 -4.674 -24.075 -6.292 1.00 12.10 H new ATOM 0 HD3 LYS A 53 -3.541 -24.134 -7.627 1.00 12.10 H new ATOM 0 HE2 LYS A 53 -2.279 -22.355 -6.834 1.00 31.31 H new ATOM 0 HE3 LYS A 53 -3.645 -21.588 -6.049 1.00 31.31 H new ATOM 0 HZ1 LYS A 53 -2.106 -22.499 -4.436 1.00 5.21 H new ATOM 0 HZ2 LYS A 53 -3.595 -23.310 -4.339 1.00 5.21 H new ATOM 0 HZ3 LYS A 53 -2.271 -24.053 -5.100 1.00 5.21 H new ATOM 273 N THR A 54 -6.908 -20.929 -9.651 1.00 1.44 N ATOM 274 CA THR A 54 -8.359 -20.800 -9.668 1.00 35.31 C ATOM 275 C THR A 54 -8.783 -19.403 -10.107 1.00 63.44 C ATOM 276 O THR A 54 -9.324 -18.630 -9.317 1.00 32.32 O ATOM 277 CB THR A 54 -8.966 -21.096 -8.283 1.00 73.45 C ATOM 278 OG1 THR A 54 -8.486 -22.355 -7.797 1.00 55.13 O ATOM 279 CG2 THR A 54 -10.486 -21.120 -8.352 1.00 42.53 C ATOM 0 H THR A 54 -6.541 -21.649 -10.274 1.00 1.44 H new ATOM 0 HA THR A 54 -8.732 -21.532 -10.385 1.00 35.31 H new ATOM 0 HB THR A 54 -8.661 -20.303 -7.600 1.00 73.45 H new ATOM 0 HG1 THR A 54 -8.875 -22.535 -6.916 1.00 55.13 H new ATOM 0 HG21 THR A 54 -10.892 -21.331 -7.363 1.00 42.53 H new ATOM 0 HG22 THR A 54 -10.850 -20.151 -8.695 1.00 42.53 H new ATOM 0 HG23 THR A 54 -10.806 -21.895 -9.048 1.00 42.53 H new ATOM 287 N PHE A 55 -8.533 -19.085 -11.373 1.00 73.44 N ATOM 288 CA PHE A 55 -8.889 -17.780 -11.918 1.00 63.32 C ATOM 289 C PHE A 55 -10.370 -17.727 -12.280 1.00 70.12 C ATOM 290 O PHE A 55 -10.899 -18.643 -12.909 1.00 23.31 O ATOM 291 CB PHE A 55 -8.039 -17.471 -13.152 1.00 50.34 C ATOM 292 CG PHE A 55 -6.709 -16.855 -12.825 1.00 42.33 C ATOM 293 CD1 PHE A 55 -6.140 -15.914 -13.669 1.00 23.33 C ATOM 294 CD2 PHE A 55 -6.027 -17.217 -11.675 1.00 11.35 C ATOM 295 CE1 PHE A 55 -4.916 -15.345 -13.370 1.00 62.25 C ATOM 296 CE2 PHE A 55 -4.803 -16.651 -11.371 1.00 14.21 C ATOM 297 CZ PHE A 55 -4.246 -15.715 -12.220 1.00 54.14 C ATOM 0 H PHE A 55 -8.085 -19.713 -12.041 1.00 73.44 H new ATOM 0 HA PHE A 55 -8.694 -17.029 -11.153 1.00 63.32 H new ATOM 0 HB2 PHE A 55 -7.876 -18.392 -13.711 1.00 50.34 H new ATOM 0 HB3 PHE A 55 -8.592 -16.796 -13.805 1.00 50.34 H new ATOM 0 HD1 PHE A 55 -6.659 -15.622 -14.570 1.00 23.33 H new ATOM 0 HD2 PHE A 55 -6.456 -17.950 -11.008 1.00 11.35 H new ATOM 0 HE1 PHE A 55 -4.484 -14.612 -14.035 1.00 62.25 H new ATOM 0 HE2 PHE A 55 -4.283 -16.941 -10.470 1.00 14.21 H new ATOM 0 HZ PHE A 55 -3.289 -15.273 -11.985 1.00 54.14 H new ATOM 307 N GLU A 56 -11.033 -16.648 -11.878 1.00 12.54 N ATOM 308 CA GLU A 56 -12.454 -16.476 -12.158 1.00 43.44 C ATOM 309 C GLU A 56 -12.790 -15.004 -12.382 1.00 42.04 C ATOM 310 O GLU A 56 -11.910 -14.142 -12.350 1.00 31.44 O ATOM 311 CB GLU A 56 -13.295 -17.033 -11.008 1.00 3.31 C ATOM 312 CG GLU A 56 -13.053 -18.508 -10.736 1.00 52.02 C ATOM 313 CD GLU A 56 -13.549 -19.397 -11.860 1.00 42.03 C ATOM 314 OE1 GLU A 56 -12.824 -20.345 -12.230 1.00 0.41 O ATOM 315 OE2 GLU A 56 -14.660 -19.145 -12.370 1.00 74.42 O ATOM 0 H GLU A 56 -10.610 -15.880 -11.358 1.00 12.54 H new ATOM 0 HA GLU A 56 -12.688 -17.027 -13.069 1.00 43.44 H new ATOM 0 HB2 GLU A 56 -13.079 -16.465 -10.103 1.00 3.31 H new ATOM 0 HB3 GLU A 56 -14.350 -16.882 -11.235 1.00 3.31 H new ATOM 0 HG2 GLU A 56 -11.986 -18.676 -10.588 1.00 52.02 H new ATOM 0 HG3 GLU A 56 -13.551 -18.789 -9.808 1.00 52.02 H new ATOM 322 N LEU A 57 -14.068 -14.723 -12.611 1.00 30.53 N ATOM 323 CA LEU A 57 -14.522 -13.356 -12.841 1.00 20.30 C ATOM 324 C LEU A 57 -13.789 -12.378 -11.929 1.00 23.12 C ATOM 325 O LEU A 57 -13.185 -12.760 -10.926 1.00 0.30 O ATOM 326 CB LEU A 57 -16.031 -13.253 -12.610 1.00 63.35 C ATOM 327 CG LEU A 57 -16.607 -14.161 -11.523 1.00 71.13 C ATOM 328 CD1 LEU A 57 -17.584 -13.392 -10.648 1.00 53.32 C ATOM 329 CD2 LEU A 57 -17.285 -15.373 -12.145 1.00 32.31 C ATOM 0 H LEU A 57 -14.808 -15.424 -12.642 1.00 30.53 H new ATOM 0 HA LEU A 57 -14.300 -13.095 -13.876 1.00 20.30 H new ATOM 0 HB2 LEU A 57 -16.270 -12.220 -12.357 1.00 63.35 H new ATOM 0 HB3 LEU A 57 -16.538 -13.477 -13.549 1.00 63.35 H new ATOM 0 HG LEU A 57 -15.787 -14.510 -10.896 1.00 71.13 H new ATOM 0 HD11 LEU A 57 -17.984 -14.054 -9.880 1.00 53.32 H new ATOM 0 HD12 LEU A 57 -17.068 -12.557 -10.174 1.00 53.32 H new ATOM 0 HD13 LEU A 57 -18.401 -13.013 -11.262 1.00 53.32 H new ATOM 0 HD21 LEU A 57 -17.689 -16.008 -11.357 1.00 32.31 H new ATOM 0 HD22 LEU A 57 -18.095 -15.043 -12.796 1.00 32.31 H new ATOM 0 HD23 LEU A 57 -16.558 -15.937 -12.728 1.00 32.31 H new ATOM 341 N PRO A 58 -13.843 -11.085 -12.282 1.00 21.22 N ATOM 342 CA PRO A 58 -13.192 -10.025 -11.507 1.00 23.13 C ATOM 343 C PRO A 58 -13.872 -9.788 -10.163 1.00 13.11 C ATOM 344 O PRO A 58 -13.629 -8.777 -9.503 1.00 71.51 O ATOM 345 CB PRO A 58 -13.334 -8.792 -12.403 1.00 25.21 C ATOM 346 CG PRO A 58 -14.531 -9.071 -13.244 1.00 62.33 C ATOM 347 CD PRO A 58 -14.545 -10.559 -13.465 1.00 5.24 C ATOM 0 HA PRO A 58 -12.160 -10.275 -11.263 1.00 23.13 H new ATOM 0 HB2 PRO A 58 -13.468 -7.886 -11.812 1.00 25.21 H new ATOM 0 HB3 PRO A 58 -12.445 -8.644 -13.016 1.00 25.21 H new ATOM 0 HG2 PRO A 58 -15.443 -8.742 -12.746 1.00 62.33 H new ATOM 0 HG3 PRO A 58 -14.475 -8.536 -14.192 1.00 62.33 H new ATOM 0 HD2 PRO A 58 -15.562 -10.946 -13.534 1.00 5.24 H new ATOM 0 HD3 PRO A 58 -14.036 -10.833 -14.389 1.00 5.24 H new ATOM 355 N ARG A 59 -14.725 -10.725 -9.763 1.00 73.53 N ATOM 356 CA ARG A 59 -15.442 -10.617 -8.498 1.00 64.50 C ATOM 357 C ARG A 59 -15.469 -11.960 -7.773 1.00 0.45 C ATOM 358 O ARG A 59 -16.534 -12.533 -7.548 1.00 33.22 O ATOM 359 CB ARG A 59 -16.870 -10.125 -8.737 1.00 32.33 C ATOM 360 CG ARG A 59 -17.443 -9.331 -7.574 1.00 71.31 C ATOM 361 CD ARG A 59 -18.085 -10.243 -6.540 1.00 11.42 C ATOM 362 NE ARG A 59 -19.164 -11.044 -7.111 1.00 62.40 N ATOM 363 CZ ARG A 59 -19.791 -12.010 -6.449 1.00 75.12 C ATOM 364 NH1 ARG A 59 -19.450 -12.292 -5.200 1.00 22.15 N ATOM 365 NH2 ARG A 59 -20.764 -12.696 -7.037 1.00 45.32 N ATOM 0 H ARG A 59 -14.937 -11.568 -10.297 1.00 73.53 H new ATOM 0 HA ARG A 59 -14.917 -9.896 -7.872 1.00 64.50 H new ATOM 0 HB2 ARG A 59 -16.886 -9.504 -9.633 1.00 32.33 H new ATOM 0 HB3 ARG A 59 -17.513 -10.983 -8.932 1.00 32.33 H new ATOM 0 HG2 ARG A 59 -16.651 -8.748 -7.105 1.00 71.31 H new ATOM 0 HG3 ARG A 59 -18.183 -8.622 -7.945 1.00 71.31 H new ATOM 0 HD2 ARG A 59 -17.327 -10.904 -6.119 1.00 11.42 H new ATOM 0 HD3 ARG A 59 -18.475 -9.642 -5.719 1.00 11.42 H new ATOM 0 HE ARG A 59 -19.452 -10.851 -8.070 1.00 62.40 H new ATOM 0 HH11 ARG A 59 -18.704 -11.767 -4.744 1.00 22.15 H new ATOM 0 HH12 ARG A 59 -19.934 -13.034 -4.695 1.00 22.15 H new ATOM 0 HH21 ARG A 59 -21.031 -12.481 -7.998 1.00 45.32 H new ATOM 0 HH22 ARG A 59 -21.245 -13.438 -6.528 1.00 45.32 H new ATOM 379 N ALA A 60 -14.290 -12.454 -7.410 1.00 32.35 N ATOM 380 CA ALA A 60 -14.179 -13.727 -6.709 1.00 31.55 C ATOM 381 C ALA A 60 -12.728 -14.191 -6.638 1.00 50.31 C ATOM 382 O ALA A 60 -12.025 -13.916 -5.665 1.00 54.13 O ATOM 383 CB ALA A 60 -15.039 -14.782 -7.390 1.00 13.34 C ATOM 0 H ALA A 60 -13.399 -11.992 -7.590 1.00 32.35 H new ATOM 0 HA ALA A 60 -14.538 -13.584 -5.690 1.00 31.55 H new ATOM 0 HB1 ALA A 60 -14.946 -15.727 -6.856 1.00 13.34 H new ATOM 0 HB2 ALA A 60 -16.081 -14.462 -7.383 1.00 13.34 H new ATOM 0 HB3 ALA A 60 -14.707 -14.913 -8.420 1.00 13.34 H new ATOM 389 N ARG A 61 -12.286 -14.895 -7.675 1.00 23.24 N ATOM 390 CA ARG A 61 -10.918 -15.398 -7.729 1.00 33.22 C ATOM 391 C ARG A 61 -10.519 -16.032 -6.400 1.00 33.54 C ATOM 392 O ARG A 61 -9.995 -15.360 -5.511 1.00 75.22 O ATOM 393 CB ARG A 61 -9.950 -14.267 -8.077 1.00 45.24 C ATOM 394 CG ARG A 61 -10.282 -13.560 -9.381 1.00 54.02 C ATOM 395 CD ARG A 61 -9.026 -13.085 -10.094 1.00 0.21 C ATOM 396 NE ARG A 61 -8.910 -13.651 -11.435 1.00 54.53 N ATOM 397 CZ ARG A 61 -8.261 -13.056 -12.430 1.00 62.40 C ATOM 398 NH1 ARG A 61 -7.671 -11.885 -12.235 1.00 11.01 N ATOM 399 NH2 ARG A 61 -8.200 -13.634 -13.623 1.00 24.31 N ATOM 0 H ARG A 61 -12.855 -15.130 -8.489 1.00 23.24 H new ATOM 0 HA ARG A 61 -10.869 -16.161 -8.505 1.00 33.22 H new ATOM 0 HB2 ARG A 61 -9.951 -13.537 -7.267 1.00 45.24 H new ATOM 0 HB3 ARG A 61 -8.940 -14.671 -8.140 1.00 45.24 H new ATOM 0 HG2 ARG A 61 -10.837 -14.236 -10.031 1.00 54.02 H new ATOM 0 HG3 ARG A 61 -10.931 -12.708 -9.179 1.00 54.02 H new ATOM 0 HD2 ARG A 61 -9.036 -11.997 -10.160 1.00 0.21 H new ATOM 0 HD3 ARG A 61 -8.150 -13.361 -9.507 1.00 0.21 H new ATOM 0 HE ARG A 61 -9.351 -14.552 -11.618 1.00 54.53 H new ATOM 0 HH11 ARG A 61 -7.714 -11.438 -11.319 1.00 11.01 H new ATOM 0 HH12 ARG A 61 -7.174 -11.431 -13.001 1.00 11.01 H new ATOM 0 HH21 ARG A 61 -8.652 -14.536 -13.777 1.00 24.31 H new ATOM 0 HH22 ARG A 61 -7.702 -13.177 -14.386 1.00 24.31 H new ATOM 413 N VAL A 62 -10.771 -17.331 -6.270 1.00 72.32 N ATOM 414 CA VAL A 62 -10.438 -18.057 -5.050 1.00 51.22 C ATOM 415 C VAL A 62 -8.962 -17.901 -4.704 1.00 65.21 C ATOM 416 O VAL A 62 -8.098 -17.973 -5.577 1.00 71.25 O ATOM 417 CB VAL A 62 -10.768 -19.556 -5.181 1.00 14.44 C ATOM 418 CG1 VAL A 62 -10.468 -20.284 -3.879 1.00 52.23 C ATOM 419 CG2 VAL A 62 -12.222 -19.747 -5.585 1.00 72.12 C ATOM 0 H VAL A 62 -11.205 -17.902 -6.995 1.00 72.32 H new ATOM 0 HA VAL A 62 -11.043 -17.628 -4.251 1.00 51.22 H new ATOM 0 HB VAL A 62 -10.138 -19.983 -5.962 1.00 14.44 H new ATOM 0 HG11 VAL A 62 -10.707 -21.342 -3.990 1.00 52.23 H new ATOM 0 HG12 VAL A 62 -9.411 -20.175 -3.636 1.00 52.23 H new ATOM 0 HG13 VAL A 62 -11.071 -19.858 -3.077 1.00 52.23 H new ATOM 0 HG21 VAL A 62 -12.438 -20.812 -5.673 1.00 72.12 H new ATOM 0 HG22 VAL A 62 -12.871 -19.306 -4.828 1.00 72.12 H new ATOM 0 HG23 VAL A 62 -12.400 -19.260 -6.544 1.00 72.12 H new ATOM 429 N ASN A 63 -8.679 -17.688 -3.423 1.00 41.11 N ATOM 430 CA ASN A 63 -7.306 -17.522 -2.961 1.00 3.03 C ATOM 431 C ASN A 63 -6.772 -18.821 -2.364 1.00 0.30 C ATOM 432 O ASN A 63 -7.531 -19.753 -2.096 1.00 12.42 O ATOM 433 CB ASN A 63 -7.227 -16.401 -1.923 1.00 11.42 C ATOM 434 CG ASN A 63 -7.601 -16.873 -0.531 1.00 60.42 C ATOM 435 OD1 ASN A 63 -8.759 -17.195 -0.263 1.00 64.42 O ATOM 436 ND2 ASN A 63 -6.620 -16.917 0.362 1.00 24.03 N ATOM 0 H ASN A 63 -9.382 -17.626 -2.687 1.00 41.11 H new ATOM 0 HA ASN A 63 -6.690 -17.257 -3.820 1.00 3.03 H new ATOM 0 HB2 ASN A 63 -6.215 -15.996 -1.906 1.00 11.42 H new ATOM 0 HB3 ASN A 63 -7.891 -15.589 -2.219 1.00 11.42 H new ATOM 0 HD21 ASN A 63 -6.811 -17.227 1.315 1.00 24.03 H new ATOM 0 HD22 ASN A 63 -5.675 -16.641 0.095 1.00 24.03 H new ATOM 443 N THR A 64 -5.460 -18.876 -2.158 1.00 3.54 N ATOM 444 CA THR A 64 -4.824 -20.059 -1.593 1.00 65.13 C ATOM 445 C THR A 64 -4.929 -20.068 -0.073 1.00 3.34 C ATOM 446 O THR A 64 -3.919 -20.022 0.630 1.00 24.11 O ATOM 447 CB THR A 64 -3.339 -20.144 -1.994 1.00 43.14 C ATOM 448 OG1 THR A 64 -3.191 -19.856 -3.389 1.00 62.23 O ATOM 449 CG2 THR A 64 -2.775 -21.525 -1.694 1.00 10.54 C ATOM 0 H THR A 64 -4.817 -18.114 -2.374 1.00 3.54 H new ATOM 0 HA THR A 64 -5.352 -20.923 -1.995 1.00 65.13 H new ATOM 0 HB THR A 64 -2.786 -19.408 -1.410 1.00 43.14 H new ATOM 0 HG1 THR A 64 -3.834 -20.388 -3.903 1.00 62.23 H new ATOM 0 HG21 THR A 64 -1.725 -21.561 -1.986 1.00 10.54 H new ATOM 0 HG22 THR A 64 -2.862 -21.730 -0.627 1.00 10.54 H new ATOM 0 HG23 THR A 64 -3.333 -22.275 -2.254 1.00 10.54 H new