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 Single : A 42 ASN : amide:sc= -0.426 K(o=-0.43,f=-2.2!) 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= -0.779 K(o=-0.78,f=-1.3) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=-0.0037) USER MOD Single : A 52 ASN : amide:sc= -0.6 K(o=-0.6,f=-1.4) 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 X(o=0,f=0) USER MOD Single : A 64 THR OG1 : rot -110:sc= -0.422 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 38 -0.470 -0.014 0.337 1.00 34.33 N ATOM 2 CA ILE A 38 -0.069 -0.059 -1.063 1.00 72.33 C ATOM 3 C ILE A 38 0.934 -1.181 -1.312 1.00 55.12 C ATOM 4 O ILE A 38 0.610 -2.189 -1.939 1.00 74.01 O ATOM 5 CB ILE A 38 0.550 1.277 -1.515 1.00 35.21 C ATOM 6 CG1 ILE A 38 -0.448 2.419 -1.314 1.00 51.45 C ATOM 7 CG2 ILE A 38 0.983 1.194 -2.971 1.00 3.42 C ATOM 8 CD1 ILE A 38 0.198 3.787 -1.282 1.00 31.23 C ATOM 0 HA ILE A 38 -0.972 -0.246 -1.644 1.00 72.33 H new ATOM 0 HB ILE A 38 1.431 1.478 -0.906 1.00 35.21 H new ATOM 0 HG12 ILE A 38 -1.185 2.393 -2.117 1.00 51.45 H new ATOM 0 HG13 ILE A 38 -0.988 2.259 -0.381 1.00 51.45 H new ATOM 0 HG21 ILE A 38 1.418 2.146 -3.276 1.00 3.42 H new ATOM 0 HG22 ILE A 38 1.724 0.403 -3.086 1.00 3.42 H new ATOM 0 HG23 ILE A 38 0.117 0.974 -3.596 1.00 3.42 H new ATOM 0 HD11 ILE A 38 -0.569 4.548 -1.137 1.00 31.23 H new ATOM 0 HD12 ILE A 38 0.914 3.832 -0.462 1.00 31.23 H new ATOM 0 HD13 ILE A 38 0.714 3.968 -2.225 1.00 31.23 H new ATOM 20 N ALA A 39 2.152 -0.999 -0.815 1.00 4.42 N ATOM 21 CA ALA A 39 3.202 -1.997 -0.980 1.00 11.44 C ATOM 22 C ALA A 39 2.739 -3.365 -0.492 1.00 24.35 C ATOM 23 O ALA A 39 2.969 -4.380 -1.151 1.00 1.24 O ATOM 24 CB ALA A 39 4.460 -1.567 -0.239 1.00 34.31 C ATOM 0 H ALA A 39 2.437 -0.169 -0.294 1.00 4.42 H new ATOM 0 HA ALA A 39 3.430 -2.077 -2.043 1.00 11.44 H new ATOM 0 HB1 ALA A 39 5.236 -2.321 -0.371 1.00 34.31 H new ATOM 0 HB2 ALA A 39 4.809 -0.614 -0.637 1.00 34.31 H new ATOM 0 HB3 ALA A 39 4.237 -1.457 0.822 1.00 34.31 H new ATOM 30 N ILE A 40 2.088 -3.386 0.666 1.00 20.24 N ATOM 31 CA ILE A 40 1.593 -4.631 1.242 1.00 44.24 C ATOM 32 C ILE A 40 0.700 -5.375 0.255 1.00 30.54 C ATOM 33 O ILE A 40 0.639 -6.606 0.262 1.00 4.31 O ATOM 34 CB ILE A 40 0.805 -4.377 2.540 1.00 2.32 C ATOM 35 CG1 ILE A 40 1.757 -3.983 3.672 1.00 61.15 C ATOM 36 CG2 ILE A 40 0.002 -5.611 2.922 1.00 14.21 C ATOM 37 CD1 ILE A 40 2.151 -2.523 3.649 1.00 2.21 C ATOM 0 H ILE A 40 1.891 -2.555 1.224 1.00 20.24 H new ATOM 0 HA ILE A 40 2.466 -5.242 1.471 1.00 44.24 H new ATOM 0 HB ILE A 40 0.111 -3.554 2.371 1.00 2.32 H new ATOM 0 HG12 ILE A 40 1.285 -4.209 4.628 1.00 61.15 H new ATOM 0 HG13 ILE A 40 2.657 -4.595 3.609 1.00 61.15 H new ATOM 0 HG21 ILE A 40 -0.550 -5.416 3.842 1.00 14.21 H new ATOM 0 HG22 ILE A 40 -0.699 -5.851 2.122 1.00 14.21 H new ATOM 0 HG23 ILE A 40 0.678 -6.452 3.076 1.00 14.21 H new ATOM 0 HD11 ILE A 40 2.826 -2.315 4.479 1.00 2.21 H new ATOM 0 HD12 ILE A 40 2.652 -2.296 2.708 1.00 2.21 H new ATOM 0 HD13 ILE A 40 1.259 -1.904 3.743 1.00 2.21 H new ATOM 49 N LEU A 41 0.009 -4.622 -0.593 1.00 71.41 N ATOM 50 CA LEU A 41 -0.881 -5.211 -1.588 1.00 41.33 C ATOM 51 C LEU A 41 -0.097 -5.683 -2.809 1.00 2.44 C ATOM 52 O LEU A 41 -0.509 -6.612 -3.502 1.00 4.32 O ATOM 53 CB LEU A 41 -1.945 -4.197 -2.012 1.00 71.04 C ATOM 54 CG LEU A 41 -2.868 -3.689 -0.904 1.00 31.50 C ATOM 55 CD1 LEU A 41 -3.729 -2.542 -1.410 1.00 31.51 C ATOM 56 CD2 LEU A 41 -3.739 -4.820 -0.376 1.00 12.01 C ATOM 0 H LEU A 41 0.047 -3.603 -0.612 1.00 71.41 H new ATOM 0 HA LEU A 41 -1.369 -6.075 -1.137 1.00 41.33 H new ATOM 0 HB2 LEU A 41 -1.443 -3.340 -2.460 1.00 71.04 H new ATOM 0 HB3 LEU A 41 -2.560 -4.649 -2.790 1.00 71.04 H new ATOM 0 HG LEU A 41 -2.252 -3.319 -0.085 1.00 31.50 H new ATOM 0 HD11 LEU A 41 -4.379 -2.194 -0.608 1.00 31.51 H new ATOM 0 HD12 LEU A 41 -3.088 -1.724 -1.739 1.00 31.51 H new ATOM 0 HD13 LEU A 41 -4.337 -2.885 -2.247 1.00 31.51 H new ATOM 0 HD21 LEU A 41 -4.390 -4.441 0.412 1.00 12.01 H new ATOM 0 HD22 LEU A 41 -4.347 -5.220 -1.187 1.00 12.01 H new ATOM 0 HD23 LEU A 41 -3.105 -5.610 0.026 1.00 12.01 H new ATOM 68 N ASN A 42 1.036 -5.037 -3.063 1.00 45.34 N ATOM 69 CA ASN A 42 1.880 -5.392 -4.199 1.00 53.52 C ATOM 70 C ASN A 42 2.460 -6.792 -4.029 1.00 60.23 C ATOM 71 O ASN A 42 2.594 -7.543 -4.996 1.00 40.42 O ATOM 72 CB ASN A 42 3.011 -4.374 -4.358 1.00 64.34 C ATOM 73 CG ASN A 42 3.835 -4.617 -5.608 1.00 40.55 C ATOM 74 OD1 ASN A 42 4.443 -5.675 -5.769 1.00 40.12 O ATOM 75 ND2 ASN A 42 3.858 -3.634 -6.501 1.00 44.41 N ATOM 0 H ASN A 42 1.391 -4.265 -2.498 1.00 45.34 H new ATOM 0 HA ASN A 42 1.262 -5.381 -5.097 1.00 53.52 H new ATOM 0 HB2 ASN A 42 2.590 -3.369 -4.393 1.00 64.34 H new ATOM 0 HB3 ASN A 42 3.661 -4.417 -3.484 1.00 64.34 H new ATOM 0 HD21 ASN A 42 4.395 -3.739 -7.362 1.00 44.41 H new ATOM 0 HD22 ASN A 42 3.339 -2.774 -6.326 1.00 44.41 H new ATOM 82 N LYS A 43 2.803 -7.139 -2.793 1.00 54.32 N ATOM 83 CA LYS A 43 3.367 -8.449 -2.494 1.00 71.51 C ATOM 84 C LYS A 43 2.268 -9.500 -2.369 1.00 54.52 C ATOM 85 O LYS A 43 2.291 -10.523 -3.055 1.00 4.43 O ATOM 86 CB LYS A 43 4.182 -8.393 -1.200 1.00 65.34 C ATOM 87 CG LYS A 43 4.938 -7.089 -1.014 1.00 1.11 C ATOM 88 CD LYS A 43 5.877 -6.817 -2.177 1.00 53.04 C ATOM 89 CE LYS A 43 7.020 -7.819 -2.217 1.00 60.42 C ATOM 90 NZ LYS A 43 7.812 -7.707 -3.473 1.00 64.40 N ATOM 0 H LYS A 43 2.700 -6.530 -1.981 1.00 54.32 H new ATOM 0 HA LYS A 43 4.023 -8.730 -3.318 1.00 71.51 H new ATOM 0 HB2 LYS A 43 3.513 -8.539 -0.352 1.00 65.34 H new ATOM 0 HB3 LYS A 43 4.892 -9.220 -1.192 1.00 65.34 H new ATOM 0 HG2 LYS A 43 4.229 -6.267 -0.918 1.00 1.11 H new ATOM 0 HG3 LYS A 43 5.509 -7.128 -0.086 1.00 1.11 H new ATOM 0 HD2 LYS A 43 5.320 -6.861 -3.113 1.00 53.04 H new ATOM 0 HD3 LYS A 43 6.280 -5.808 -2.093 1.00 53.04 H new ATOM 0 HE2 LYS A 43 7.674 -7.658 -1.360 1.00 60.42 H new ATOM 0 HE3 LYS A 43 6.621 -8.829 -2.128 1.00 60.42 H new ATOM 0 HZ1 LYS A 43 8.581 -8.407 -3.462 1.00 64.40 H new ATOM 0 HZ2 LYS A 43 7.194 -7.885 -4.290 1.00 64.40 H new ATOM 0 HZ3 LYS A 43 8.215 -6.751 -3.545 1.00 64.40 H new ATOM 104 N LEU A 44 1.305 -9.240 -1.492 1.00 13.32 N ATOM 105 CA LEU A 44 0.195 -10.162 -1.278 1.00 72.04 C ATOM 106 C LEU A 44 -0.461 -10.541 -2.603 1.00 2.15 C ATOM 107 O LEU A 44 -0.780 -11.707 -2.837 1.00 70.03 O ATOM 108 CB LEU A 44 -0.842 -9.536 -0.344 1.00 22.13 C ATOM 109 CG LEU A 44 -1.000 -10.200 1.024 1.00 22.35 C ATOM 110 CD1 LEU A 44 0.333 -10.240 1.755 1.00 22.44 C ATOM 111 CD2 LEU A 44 -2.044 -9.469 1.855 1.00 1.42 C ATOM 0 H LEU A 44 1.270 -8.398 -0.917 1.00 13.32 H new ATOM 0 HA LEU A 44 0.591 -11.067 -0.817 1.00 72.04 H new ATOM 0 HB2 LEU A 44 -0.578 -8.490 -0.190 1.00 22.13 H new ATOM 0 HB3 LEU A 44 -1.809 -9.550 -0.846 1.00 22.13 H new ATOM 0 HG LEU A 44 -1.339 -11.225 0.872 1.00 22.35 H new ATOM 0 HD11 LEU A 44 0.201 -10.716 2.727 1.00 22.44 H new ATOM 0 HD12 LEU A 44 1.053 -10.809 1.167 1.00 22.44 H new ATOM 0 HD13 LEU A 44 0.701 -9.224 1.896 1.00 22.44 H new ATOM 0 HD21 LEU A 44 -2.143 -9.956 2.825 1.00 1.42 H new ATOM 0 HD22 LEU A 44 -1.735 -8.434 1.998 1.00 1.42 H new ATOM 0 HD23 LEU A 44 -3.003 -9.493 1.338 1.00 1.42 H new ATOM 123 N CYS A 45 -0.656 -9.549 -3.465 1.00 35.54 N ATOM 124 CA CYS A 45 -1.273 -9.779 -4.767 1.00 3.14 C ATOM 125 C CYS A 45 -0.319 -10.523 -5.696 1.00 33.11 C ATOM 126 O CYS A 45 -0.722 -11.446 -6.404 1.00 2.53 O ATOM 127 CB CYS A 45 -1.687 -8.450 -5.399 1.00 50.43 C ATOM 128 SG CYS A 45 -2.432 -8.613 -7.039 1.00 14.25 S ATOM 0 H CYS A 45 -0.396 -8.579 -3.286 1.00 35.54 H new ATOM 0 HA CYS A 45 -2.160 -10.394 -4.619 1.00 3.14 H new ATOM 0 HB2 CYS A 45 -2.395 -7.951 -4.738 1.00 50.43 H new ATOM 0 HB3 CYS A 45 -0.811 -7.806 -5.472 1.00 50.43 H new ATOM 0 HG CYS A 45 -2.750 -7.436 -7.490 1.00 14.25 H new ATOM 134 N GLU A 46 0.946 -10.114 -5.689 1.00 14.04 N ATOM 135 CA GLU A 46 1.955 -10.741 -6.533 1.00 64.03 C ATOM 136 C GLU A 46 2.019 -12.245 -6.281 1.00 13.44 C ATOM 137 O GLU A 46 2.416 -13.016 -7.154 1.00 44.32 O ATOM 138 CB GLU A 46 3.327 -10.112 -6.279 1.00 51.13 C ATOM 139 CG GLU A 46 3.678 -9.002 -7.256 1.00 33.00 C ATOM 140 CD GLU A 46 4.296 -9.526 -8.538 1.00 34.44 C ATOM 141 OE1 GLU A 46 4.901 -8.722 -9.276 1.00 41.51 O ATOM 142 OE2 GLU A 46 4.174 -10.741 -8.802 1.00 52.42 O ATOM 0 H GLU A 46 1.296 -9.352 -5.108 1.00 14.04 H new ATOM 0 HA GLU A 46 1.674 -10.576 -7.573 1.00 64.03 H new ATOM 0 HB2 GLU A 46 3.352 -9.713 -5.265 1.00 51.13 H new ATOM 0 HB3 GLU A 46 4.090 -10.889 -6.335 1.00 51.13 H new ATOM 0 HG2 GLU A 46 2.778 -8.436 -7.496 1.00 33.00 H new ATOM 0 HG3 GLU A 46 4.372 -8.310 -6.779 1.00 33.00 H new ATOM 149 N TYR A 47 1.624 -12.654 -5.080 1.00 5.31 N ATOM 150 CA TYR A 47 1.639 -14.064 -4.710 1.00 51.01 C ATOM 151 C TYR A 47 0.301 -14.724 -5.028 1.00 33.31 C ATOM 152 O TYR A 47 0.239 -15.918 -5.318 1.00 75.10 O ATOM 153 CB TYR A 47 1.956 -14.219 -3.222 1.00 22.41 C ATOM 154 CG TYR A 47 3.348 -13.761 -2.848 1.00 52.14 C ATOM 155 CD1 TYR A 47 3.560 -12.955 -1.736 1.00 63.45 C ATOM 156 CD2 TYR A 47 4.450 -14.134 -3.607 1.00 64.22 C ATOM 157 CE1 TYR A 47 4.830 -12.534 -1.392 1.00 51.42 C ATOM 158 CE2 TYR A 47 5.724 -13.718 -3.270 1.00 32.35 C ATOM 159 CZ TYR A 47 5.908 -12.918 -2.162 1.00 3.24 C ATOM 160 OH TYR A 47 7.175 -12.501 -1.821 1.00 52.11 O ATOM 0 H TYR A 47 1.290 -12.029 -4.347 1.00 5.31 H new ATOM 0 HA TYR A 47 2.416 -14.559 -5.293 1.00 51.01 H new ATOM 0 HB2 TYR A 47 1.228 -13.651 -2.643 1.00 22.41 H new ATOM 0 HB3 TYR A 47 1.839 -15.266 -2.941 1.00 22.41 H new ATOM 0 HD1 TYR A 47 2.718 -12.653 -1.131 1.00 63.45 H new ATOM 0 HD2 TYR A 47 4.309 -14.760 -4.476 1.00 64.22 H new ATOM 0 HE1 TYR A 47 4.978 -11.908 -0.525 1.00 51.42 H new ATOM 0 HE2 TYR A 47 6.570 -14.018 -3.871 1.00 32.35 H new ATOM 0 HH TYR A 47 7.822 -12.859 -2.464 1.00 52.11 H new ATOM 170 N ASN A 48 -0.768 -13.937 -4.971 1.00 54.21 N ATOM 171 CA ASN A 48 -2.107 -14.443 -5.253 1.00 23.53 C ATOM 172 C ASN A 48 -2.443 -14.297 -6.734 1.00 32.24 C ATOM 173 O ASN A 48 -3.562 -14.586 -7.159 1.00 22.43 O ATOM 174 CB ASN A 48 -3.144 -13.702 -4.407 1.00 2.11 C ATOM 175 CG ASN A 48 -2.937 -13.916 -2.920 1.00 32.21 C ATOM 176 OD1 ASN A 48 -2.937 -12.965 -2.139 1.00 10.25 O ATOM 177 ND2 ASN A 48 -2.760 -15.171 -2.522 1.00 43.31 N ATOM 0 H ASN A 48 -0.734 -12.946 -4.732 1.00 54.21 H new ATOM 0 HA ASN A 48 -2.129 -15.502 -4.997 1.00 23.53 H new ATOM 0 HB2 ASN A 48 -3.094 -12.636 -4.628 1.00 2.11 H new ATOM 0 HB3 ASN A 48 -4.143 -14.039 -4.684 1.00 2.11 H new ATOM 0 HD21 ASN A 48 -2.617 -15.377 -1.533 1.00 43.31 H new ATOM 0 HD22 ASN A 48 -2.768 -15.929 -3.205 1.00 43.31 H new ATOM 184 N VAL A 49 -1.467 -13.847 -7.515 1.00 42.22 N ATOM 185 CA VAL A 49 -1.658 -13.664 -8.949 1.00 11.41 C ATOM 186 C VAL A 49 -0.734 -14.576 -9.748 1.00 32.24 C ATOM 187 O VAL A 49 -0.970 -14.837 -10.928 1.00 4.24 O ATOM 188 CB VAL A 49 -1.405 -12.203 -9.367 1.00 15.23 C ATOM 189 CG1 VAL A 49 0.060 -11.840 -9.181 1.00 12.24 C ATOM 190 CG2 VAL A 49 -1.840 -11.978 -10.807 1.00 70.42 C ATOM 0 H VAL A 49 -0.536 -13.602 -7.179 1.00 42.22 H new ATOM 0 HA VAL A 49 -2.695 -13.922 -9.165 1.00 11.41 H new ATOM 0 HB VAL A 49 -2.000 -11.552 -8.726 1.00 15.23 H new ATOM 0 HG11 VAL A 49 0.219 -10.804 -9.481 1.00 12.24 H new ATOM 0 HG12 VAL A 49 0.334 -11.960 -8.133 1.00 12.24 H new ATOM 0 HG13 VAL A 49 0.678 -12.495 -9.795 1.00 12.24 H new ATOM 0 HG21 VAL A 49 -1.654 -10.941 -11.085 1.00 70.42 H new ATOM 0 HG22 VAL A 49 -1.274 -12.637 -11.465 1.00 70.42 H new ATOM 0 HG23 VAL A 49 -2.904 -12.194 -10.904 1.00 70.42 H new ATOM 200 N PHE A 50 0.318 -15.060 -9.096 1.00 43.13 N ATOM 201 CA PHE A 50 1.279 -15.944 -9.746 1.00 2.13 C ATOM 202 C PHE A 50 1.448 -17.238 -8.956 1.00 33.44 C ATOM 203 O PHE A 50 1.590 -18.317 -9.532 1.00 63.05 O ATOM 204 CB PHE A 50 2.631 -15.243 -9.892 1.00 43.21 C ATOM 205 CG PHE A 50 3.439 -15.737 -11.058 1.00 4.50 C ATOM 206 CD1 PHE A 50 3.247 -15.208 -12.324 1.00 70.34 C ATOM 207 CD2 PHE A 50 4.392 -16.728 -10.887 1.00 72.34 C ATOM 208 CE1 PHE A 50 3.989 -15.662 -13.399 1.00 13.51 C ATOM 209 CE2 PHE A 50 5.137 -17.185 -11.958 1.00 71.12 C ATOM 210 CZ PHE A 50 4.936 -16.650 -13.215 1.00 73.25 C ATOM 0 H PHE A 50 0.527 -14.855 -8.119 1.00 43.13 H new ATOM 0 HA PHE A 50 0.896 -16.190 -10.736 1.00 2.13 H new ATOM 0 HB2 PHE A 50 2.466 -14.171 -10.003 1.00 43.21 H new ATOM 0 HB3 PHE A 50 3.205 -15.384 -8.976 1.00 43.21 H new ATOM 0 HD1 PHE A 50 2.510 -14.433 -12.473 1.00 70.34 H new ATOM 0 HD2 PHE A 50 4.555 -17.148 -9.906 1.00 72.34 H new ATOM 0 HE1 PHE A 50 3.828 -15.244 -14.382 1.00 13.51 H new ATOM 0 HE2 PHE A 50 5.875 -17.960 -11.812 1.00 71.12 H new ATOM 0 HZ PHE A 50 5.518 -17.004 -14.053 1.00 73.25 H new ATOM 220 N HIS A 51 1.431 -17.123 -7.631 1.00 52.15 N ATOM 221 CA HIS A 51 1.582 -18.283 -6.761 1.00 33.51 C ATOM 222 C HIS A 51 0.220 -18.825 -6.337 1.00 31.04 C ATOM 223 O HIS A 51 0.099 -19.490 -5.309 1.00 14.24 O ATOM 224 CB HIS A 51 2.405 -17.917 -5.526 1.00 23.42 C ATOM 225 CG HIS A 51 3.710 -18.648 -5.437 1.00 75.33 C ATOM 226 ND1 HIS A 51 4.007 -19.537 -4.426 1.00 71.41 N ATOM 227 CD2 HIS A 51 4.797 -18.619 -6.243 1.00 20.43 C ATOM 228 CE1 HIS A 51 5.222 -20.022 -4.612 1.00 75.33 C ATOM 229 NE2 HIS A 51 5.723 -19.482 -5.708 1.00 54.43 N ATOM 0 H HIS A 51 1.314 -16.238 -7.137 1.00 52.15 H new ATOM 0 HA HIS A 51 2.105 -19.060 -7.319 1.00 33.51 H new ATOM 0 HB2 HIS A 51 2.599 -16.844 -5.533 1.00 23.42 H new ATOM 0 HB3 HIS A 51 1.818 -18.129 -4.632 1.00 23.42 H new ATOM 0 HD2 HIS A 51 4.915 -18.028 -7.139 1.00 20.43 H new ATOM 0 HE1 HIS A 51 5.721 -20.738 -3.976 1.00 75.33 H new ATOM 0 HE2 HIS A 51 6.647 -19.674 -6.095 1.00 54.43 H new ATOM 237 N ASN A 52 -0.802 -18.535 -7.135 1.00 40.14 N ATOM 238 CA ASN A 52 -2.155 -18.992 -6.842 1.00 14.24 C ATOM 239 C ASN A 52 -2.832 -19.531 -8.098 1.00 73.20 C ATOM 240 O ASN A 52 -2.381 -19.282 -9.216 1.00 2.20 O ATOM 241 CB ASN A 52 -2.985 -17.849 -6.252 1.00 71.23 C ATOM 242 CG ASN A 52 -4.340 -18.315 -5.754 1.00 64.35 C ATOM 243 OD1 ASN A 52 -4.429 -19.117 -4.825 1.00 33.14 O ATOM 244 ND2 ASN A 52 -5.402 -17.814 -6.373 1.00 41.45 N ATOM 0 H ASN A 52 -0.719 -17.985 -7.990 1.00 40.14 H new ATOM 0 HA ASN A 52 -2.089 -19.799 -6.112 1.00 14.24 H new ATOM 0 HB2 ASN A 52 -2.436 -17.392 -5.429 1.00 71.23 H new ATOM 0 HB3 ASN A 52 -3.125 -17.077 -7.009 1.00 71.23 H new ATOM 0 HD21 ASN A 52 -6.340 -18.092 -6.083 1.00 41.45 H new ATOM 0 HD22 ASN A 52 -5.280 -17.151 -7.139 1.00 41.45 H new ATOM 251 N LYS A 53 -3.919 -20.272 -7.907 1.00 3.35 N ATOM 252 CA LYS A 53 -4.661 -20.846 -9.023 1.00 4.31 C ATOM 253 C LYS A 53 -6.145 -20.510 -8.920 1.00 1.21 C ATOM 254 O LYS A 53 -6.544 -19.644 -8.140 1.00 31.52 O ATOM 255 CB LYS A 53 -4.472 -22.364 -9.061 1.00 2.14 C ATOM 256 CG LYS A 53 -5.203 -23.096 -7.948 1.00 42.43 C ATOM 257 CD LYS A 53 -4.272 -24.023 -7.185 1.00 71.02 C ATOM 258 CE LYS A 53 -3.362 -23.249 -6.244 1.00 15.33 C ATOM 259 NZ LYS A 53 -2.044 -23.919 -6.070 1.00 32.22 N ATOM 0 H LYS A 53 -4.306 -20.489 -6.988 1.00 3.35 H new ATOM 0 HA LYS A 53 -4.272 -20.415 -9.945 1.00 4.31 H new ATOM 0 HB2 LYS A 53 -4.820 -22.741 -10.023 1.00 2.14 H new ATOM 0 HB3 LYS A 53 -3.408 -22.591 -8.996 1.00 2.14 H new ATOM 0 HG2 LYS A 53 -5.640 -22.372 -7.261 1.00 42.43 H new ATOM 0 HG3 LYS A 53 -6.026 -23.672 -8.370 1.00 42.43 H new ATOM 0 HD2 LYS A 53 -4.860 -24.742 -6.614 1.00 71.02 H new ATOM 0 HD3 LYS A 53 -3.667 -24.594 -7.890 1.00 71.02 H new ATOM 0 HE2 LYS A 53 -3.209 -22.242 -6.633 1.00 15.33 H new ATOM 0 HE3 LYS A 53 -3.847 -23.145 -5.274 1.00 15.33 H new ATOM 0 HZ1 LYS A 53 -1.453 -23.360 -5.422 1.00 32.22 H new ATOM 0 HZ2 LYS A 53 -2.188 -24.870 -5.675 1.00 32.22 H new ATOM 0 HZ3 LYS A 53 -1.569 -23.996 -6.992 1.00 32.22 H new ATOM 273 N THR A 54 -6.960 -21.201 -9.711 1.00 42.31 N ATOM 274 CA THR A 54 -8.400 -20.976 -9.709 1.00 2.04 C ATOM 275 C THR A 54 -8.730 -19.521 -10.021 1.00 4.24 C ATOM 276 O THR A 54 -9.204 -18.782 -9.157 1.00 60.41 O ATOM 277 CB THR A 54 -9.025 -21.353 -8.352 1.00 42.31 C ATOM 278 OG1 THR A 54 -8.646 -22.686 -7.992 1.00 13.13 O ATOM 279 CG2 THR A 54 -10.541 -21.248 -8.407 1.00 74.13 C ATOM 0 H THR A 54 -6.647 -21.922 -10.362 1.00 42.31 H new ATOM 0 HA THR A 54 -8.821 -21.615 -10.485 1.00 2.04 H new ATOM 0 HB THR A 54 -8.656 -20.656 -7.600 1.00 42.31 H new ATOM 0 HG1 THR A 54 -9.046 -22.918 -7.128 1.00 13.13 H new ATOM 0 HG21 THR A 54 -10.960 -21.519 -7.438 1.00 74.13 H new ATOM 0 HG22 THR A 54 -10.826 -20.225 -8.652 1.00 74.13 H new ATOM 0 HG23 THR A 54 -10.925 -21.925 -9.170 1.00 74.13 H new ATOM 287 N PHE A 55 -8.476 -19.114 -11.260 1.00 74.11 N ATOM 288 CA PHE A 55 -8.746 -17.746 -11.686 1.00 55.10 C ATOM 289 C PHE A 55 -10.227 -17.557 -12.003 1.00 71.33 C ATOM 290 O PHE A 55 -10.832 -18.374 -12.697 1.00 33.14 O ATOM 291 CB PHE A 55 -7.902 -17.395 -12.913 1.00 2.24 C ATOM 292 CG PHE A 55 -6.522 -16.909 -12.571 1.00 71.22 C ATOM 293 CD1 PHE A 55 -5.895 -15.955 -13.356 1.00 53.21 C ATOM 294 CD2 PHE A 55 -5.852 -17.407 -11.465 1.00 51.31 C ATOM 295 CE1 PHE A 55 -4.625 -15.507 -13.045 1.00 15.15 C ATOM 296 CE2 PHE A 55 -4.582 -16.962 -11.148 1.00 72.33 C ATOM 297 CZ PHE A 55 -3.969 -16.010 -11.939 1.00 24.34 C ATOM 0 H PHE A 55 -8.083 -19.712 -11.987 1.00 74.11 H new ATOM 0 HA PHE A 55 -8.479 -17.078 -10.867 1.00 55.10 H new ATOM 0 HB2 PHE A 55 -7.821 -18.274 -13.552 1.00 2.24 H new ATOM 0 HB3 PHE A 55 -8.416 -16.627 -13.491 1.00 2.24 H new ATOM 0 HD1 PHE A 55 -6.405 -15.557 -14.221 1.00 53.21 H new ATOM 0 HD2 PHE A 55 -6.327 -18.151 -10.843 1.00 51.31 H new ATOM 0 HE1 PHE A 55 -4.146 -14.764 -13.666 1.00 15.15 H new ATOM 0 HE2 PHE A 55 -4.070 -17.358 -10.283 1.00 72.33 H new ATOM 0 HZ PHE A 55 -2.978 -15.659 -11.693 1.00 24.34 H new ATOM 307 N GLU A 56 -10.803 -16.475 -11.490 1.00 11.22 N ATOM 308 CA GLU A 56 -12.213 -16.180 -11.717 1.00 41.22 C ATOM 309 C GLU A 56 -12.439 -14.677 -11.858 1.00 25.22 C ATOM 310 O GLU A 56 -11.495 -13.887 -11.794 1.00 73.51 O ATOM 311 CB GLU A 56 -13.063 -16.729 -10.570 1.00 33.21 C ATOM 312 CG GLU A 56 -12.967 -18.237 -10.409 1.00 74.11 C ATOM 313 CD GLU A 56 -13.579 -18.988 -11.576 1.00 34.25 C ATOM 314 OE1 GLU A 56 -13.286 -20.193 -11.726 1.00 13.33 O ATOM 315 OE2 GLU A 56 -14.352 -18.371 -12.338 1.00 51.22 O ATOM 0 H GLU A 56 -10.316 -15.788 -10.915 1.00 11.22 H new ATOM 0 HA GLU A 56 -12.514 -16.664 -12.646 1.00 41.22 H new ATOM 0 HB2 GLU A 56 -12.754 -16.252 -9.640 1.00 33.21 H new ATOM 0 HB3 GLU A 56 -14.105 -16.456 -10.738 1.00 33.21 H new ATOM 0 HG2 GLU A 56 -11.920 -18.522 -10.307 1.00 74.11 H new ATOM 0 HG3 GLU A 56 -13.469 -18.533 -9.488 1.00 74.11 H new ATOM 322 N LEU A 57 -13.694 -14.289 -12.050 1.00 34.11 N ATOM 323 CA LEU A 57 -14.046 -12.881 -12.200 1.00 64.23 C ATOM 324 C LEU A 57 -13.232 -12.012 -11.246 1.00 73.14 C ATOM 325 O LEU A 57 -12.664 -12.490 -10.264 1.00 51.31 O ATOM 326 CB LEU A 57 -15.540 -12.678 -11.945 1.00 50.11 C ATOM 327 CG LEU A 57 -16.168 -13.578 -10.880 1.00 44.01 C ATOM 328 CD1 LEU A 57 -17.022 -12.759 -9.925 1.00 2.01 C ATOM 329 CD2 LEU A 57 -16.995 -14.677 -11.531 1.00 15.44 C ATOM 0 H LEU A 57 -14.486 -14.930 -12.106 1.00 34.11 H new ATOM 0 HA LEU A 57 -13.815 -12.581 -13.222 1.00 64.23 H new ATOM 0 HB2 LEU A 57 -15.701 -11.640 -11.655 1.00 50.11 H new ATOM 0 HB3 LEU A 57 -16.073 -12.833 -12.883 1.00 50.11 H new ATOM 0 HG LEU A 57 -15.367 -14.045 -10.307 1.00 44.01 H new ATOM 0 HD11 LEU A 57 -17.461 -13.416 -9.174 1.00 2.01 H new ATOM 0 HD12 LEU A 57 -16.401 -12.010 -9.433 1.00 2.01 H new ATOM 0 HD13 LEU A 57 -17.817 -12.263 -10.482 1.00 2.01 H new ATOM 0 HD21 LEU A 57 -17.434 -15.308 -10.758 1.00 15.44 H new ATOM 0 HD22 LEU A 57 -17.789 -14.229 -12.129 1.00 15.44 H new ATOM 0 HD23 LEU A 57 -16.355 -15.282 -12.173 1.00 15.44 H new ATOM 341 N PRO A 58 -13.176 -10.704 -11.539 1.00 61.42 N ATOM 342 CA PRO A 58 -12.437 -9.741 -10.718 1.00 53.50 C ATOM 343 C PRO A 58 -13.096 -9.509 -9.363 1.00 14.34 C ATOM 344 O PRO A 58 -12.938 -8.448 -8.758 1.00 40.13 O ATOM 345 CB PRO A 58 -12.473 -8.460 -11.556 1.00 1.00 C ATOM 346 CG PRO A 58 -13.689 -8.597 -12.406 1.00 0.14 C ATOM 347 CD PRO A 58 -13.829 -10.066 -12.694 1.00 72.02 C ATOM 0 HA PRO A 58 -11.430 -10.089 -10.489 1.00 53.50 H new ATOM 0 HB2 PRO A 58 -12.530 -7.574 -10.923 1.00 1.00 H new ATOM 0 HB3 PRO A 58 -11.574 -8.360 -12.164 1.00 1.00 H new ATOM 0 HG2 PRO A 58 -14.570 -8.215 -11.891 1.00 0.14 H new ATOM 0 HG3 PRO A 58 -13.586 -8.026 -13.329 1.00 0.14 H new ATOM 0 HD2 PRO A 58 -14.875 -10.361 -12.778 1.00 72.02 H new ATOM 0 HD3 PRO A 58 -13.344 -10.340 -13.631 1.00 72.02 H new ATOM 355 N ARG A 59 -13.835 -10.507 -8.891 1.00 32.45 N ATOM 356 CA ARG A 59 -14.519 -10.411 -7.606 1.00 62.24 C ATOM 357 C ARG A 59 -14.675 -11.789 -6.969 1.00 5.21 C ATOM 358 O ARG A 59 -15.790 -12.271 -6.775 1.00 22.40 O ATOM 359 CB ARG A 59 -15.892 -9.761 -7.783 1.00 72.10 C ATOM 360 CG ARG A 59 -15.857 -8.242 -7.742 1.00 63.14 C ATOM 361 CD ARG A 59 -16.005 -7.644 -9.133 1.00 31.03 C ATOM 362 NE ARG A 59 -16.474 -6.262 -9.087 1.00 4.43 N ATOM 363 CZ ARG A 59 -15.726 -5.245 -8.672 1.00 25.54 C ATOM 364 NH1 ARG A 59 -14.480 -5.456 -8.269 1.00 61.02 N ATOM 365 NH2 ARG A 59 -16.223 -4.015 -8.659 1.00 30.42 N ATOM 0 H ARG A 59 -13.976 -11.392 -9.379 1.00 32.45 H new ATOM 0 HA ARG A 59 -13.913 -9.791 -6.945 1.00 62.24 H new ATOM 0 HB2 ARG A 59 -16.316 -10.081 -8.735 1.00 72.10 H new ATOM 0 HB3 ARG A 59 -16.559 -10.122 -7.000 1.00 72.10 H new ATOM 0 HG2 ARG A 59 -16.658 -7.876 -7.100 1.00 63.14 H new ATOM 0 HG3 ARG A 59 -14.917 -7.910 -7.300 1.00 63.14 H new ATOM 0 HD2 ARG A 59 -15.046 -7.684 -9.649 1.00 31.03 H new ATOM 0 HD3 ARG A 59 -16.705 -8.245 -9.714 1.00 31.03 H new ATOM 0 HE ARG A 59 -17.428 -6.066 -9.390 1.00 4.43 H new ATOM 0 HH11 ARG A 59 -14.094 -6.400 -8.277 1.00 61.02 H new ATOM 0 HH12 ARG A 59 -13.908 -4.674 -7.951 1.00 61.02 H new ATOM 0 HH21 ARG A 59 -17.181 -3.849 -8.968 1.00 30.42 H new ATOM 0 HH22 ARG A 59 -15.647 -3.236 -8.340 1.00 30.42 H new ATOM 379 N ALA A 60 -13.548 -12.416 -6.646 1.00 74.40 N ATOM 380 CA ALA A 60 -13.560 -13.737 -6.029 1.00 63.24 C ATOM 381 C ALA A 60 -12.147 -14.297 -5.906 1.00 21.42 C ATOM 382 O ALA A 60 -11.471 -14.085 -4.899 1.00 62.31 O ATOM 383 CB ALA A 60 -14.438 -14.686 -6.831 1.00 63.43 C ATOM 0 H ALA A 60 -12.616 -12.031 -6.801 1.00 74.40 H new ATOM 0 HA ALA A 60 -13.973 -13.639 -5.025 1.00 63.24 H new ATOM 0 HB1 ALA A 60 -14.438 -15.668 -6.359 1.00 63.43 H new ATOM 0 HB2 ALA A 60 -15.457 -14.299 -6.864 1.00 63.43 H new ATOM 0 HB3 ALA A 60 -14.050 -14.771 -7.846 1.00 63.43 H new ATOM 389 N ARG A 61 -11.707 -15.014 -6.935 1.00 52.12 N ATOM 390 CA ARG A 61 -10.375 -15.606 -6.940 1.00 71.33 C ATOM 391 C ARG A 61 -10.052 -16.228 -5.585 1.00 65.40 C ATOM 392 O ARG A 61 -9.489 -15.573 -4.708 1.00 14.14 O ATOM 393 CB ARG A 61 -9.326 -14.551 -7.292 1.00 44.45 C ATOM 394 CG ARG A 61 -9.614 -13.814 -8.591 1.00 30.34 C ATOM 395 CD ARG A 61 -8.331 -13.412 -9.300 1.00 5.43 C ATOM 396 NE ARG A 61 -8.346 -13.782 -10.712 1.00 53.13 N ATOM 397 CZ ARG A 61 -7.661 -13.136 -11.649 1.00 53.31 C ATOM 398 NH1 ARG A 61 -6.910 -12.093 -11.325 1.00 1.42 N ATOM 399 NH2 ARG A 61 -7.727 -13.533 -12.913 1.00 43.05 N ATOM 0 H ARG A 61 -12.254 -15.199 -7.776 1.00 52.12 H new ATOM 0 HA ARG A 61 -10.357 -16.392 -7.695 1.00 71.33 H new ATOM 0 HB2 ARG A 61 -9.264 -13.827 -6.479 1.00 44.45 H new ATOM 0 HB3 ARG A 61 -8.350 -15.031 -7.365 1.00 44.45 H new ATOM 0 HG2 ARG A 61 -10.209 -14.449 -9.247 1.00 30.34 H new ATOM 0 HG3 ARG A 61 -10.209 -12.925 -8.382 1.00 30.34 H new ATOM 0 HD2 ARG A 61 -8.189 -12.335 -9.209 1.00 5.43 H new ATOM 0 HD3 ARG A 61 -7.482 -13.888 -8.810 1.00 5.43 H new ATOM 0 HE ARG A 61 -8.914 -14.581 -10.995 1.00 53.13 H new ATOM 0 HH11 ARG A 61 -6.857 -11.785 -10.354 1.00 1.42 H new ATOM 0 HH12 ARG A 61 -6.385 -11.599 -12.046 1.00 1.42 H new ATOM 0 HH21 ARG A 61 -8.304 -14.335 -13.166 1.00 43.05 H new ATOM 0 HH22 ARG A 61 -7.201 -13.036 -13.632 1.00 43.05 H new ATOM 413 N VAL A 62 -10.411 -17.498 -5.421 1.00 50.42 N ATOM 414 CA VAL A 62 -10.159 -18.209 -4.174 1.00 3.34 C ATOM 415 C VAL A 62 -8.681 -18.159 -3.802 1.00 30.11 C ATOM 416 O VAL A 62 -7.810 -18.214 -4.669 1.00 54.43 O ATOM 417 CB VAL A 62 -10.604 -19.680 -4.266 1.00 74.12 C ATOM 418 CG1 VAL A 62 -12.014 -19.777 -4.831 1.00 4.14 C ATOM 419 CG2 VAL A 62 -9.626 -20.480 -5.113 1.00 31.43 C ATOM 0 H VAL A 62 -10.877 -18.055 -6.137 1.00 50.42 H new ATOM 0 HA VAL A 62 -10.743 -17.709 -3.401 1.00 3.34 H new ATOM 0 HB VAL A 62 -10.610 -20.103 -3.262 1.00 74.12 H new ATOM 0 HG11 VAL A 62 -12.312 -20.824 -4.889 1.00 4.14 H new ATOM 0 HG12 VAL A 62 -12.704 -19.239 -4.181 1.00 4.14 H new ATOM 0 HG13 VAL A 62 -12.037 -19.338 -5.828 1.00 4.14 H new ATOM 0 HG21 VAL A 62 -9.956 -21.517 -5.167 1.00 31.43 H new ATOM 0 HG22 VAL A 62 -9.586 -20.059 -6.118 1.00 31.43 H new ATOM 0 HG23 VAL A 62 -8.635 -20.438 -4.662 1.00 31.43 H new ATOM 429 N ASN A 63 -8.406 -18.056 -2.506 1.00 3.22 N ATOM 430 CA ASN A 63 -7.032 -17.999 -2.018 1.00 53.24 C ATOM 431 C ASN A 63 -6.616 -19.334 -1.408 1.00 1.52 C ATOM 432 O ASN A 63 -7.291 -19.863 -0.524 1.00 70.03 O ATOM 433 CB ASN A 63 -6.883 -16.883 -0.983 1.00 4.44 C ATOM 434 CG ASN A 63 -7.643 -15.629 -1.369 1.00 75.15 C ATOM 435 OD1 ASN A 63 -8.555 -15.199 -0.662 1.00 24.42 O ATOM 436 ND2 ASN A 63 -7.272 -15.036 -2.498 1.00 62.21 N ATOM 0 H ASN A 63 -9.116 -18.010 -1.775 1.00 3.22 H new ATOM 0 HA ASN A 63 -6.380 -17.788 -2.865 1.00 53.24 H new ATOM 0 HB2 ASN A 63 -7.241 -17.238 -0.016 1.00 4.44 H new ATOM 0 HB3 ASN A 63 -5.827 -16.642 -0.863 1.00 4.44 H new ATOM 0 HD21 ASN A 63 -7.748 -14.190 -2.810 1.00 62.21 H new ATOM 0 HD22 ASN A 63 -6.511 -15.427 -3.053 1.00 62.21 H new ATOM 443 N THR A 64 -5.498 -19.873 -1.884 1.00 73.35 N ATOM 444 CA THR A 64 -4.991 -21.146 -1.387 1.00 15.12 C ATOM 445 C THR A 64 -4.031 -20.937 -0.222 1.00 21.43 C ATOM 446 O THR A 64 -4.159 -21.575 0.824 1.00 53.11 O ATOM 447 CB THR A 64 -4.272 -21.936 -2.496 1.00 25.22 C ATOM 448 OG1 THR A 64 -5.177 -22.206 -3.572 1.00 32.44 O ATOM 449 CG2 THR A 64 -3.715 -23.244 -1.954 1.00 60.10 C ATOM 0 H THR A 64 -4.926 -19.447 -2.614 1.00 73.35 H new ATOM 0 HA THR A 64 -5.853 -21.719 -1.045 1.00 15.12 H new ATOM 0 HB THR A 64 -3.443 -21.331 -2.863 1.00 25.22 H new ATOM 0 HG1 THR A 64 -5.383 -23.164 -3.593 1.00 32.44 H new ATOM 0 HG21 THR A 64 -3.212 -23.785 -2.755 1.00 60.10 H new ATOM 0 HG22 THR A 64 -3.004 -23.033 -1.156 1.00 60.10 H new ATOM 0 HG23 THR A 64 -4.530 -23.852 -1.562 1.00 60.10 H new