USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 231 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 53 LYS NZ :NH3+ -178:sc= 0.554 (180deg=-0.0351) USER MOD Set 1.2: A 64 THR OG1 : rot 180:sc= 0.531 USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) 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= -0.369 X(o=-0.37,f=-0.065) USER MOD Single : A 51 HIS : no HD1:sc= -0.0479 X(o=-0.048,f=-0.014) USER MOD Single : A 52 ASN : amide:sc= -0.412 X(o=-0.41,f=-0.87) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 ASN : amide:sc= -0.167 K(o=-0.17,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 38 1.381 0.035 0.795 1.00 24.45 N ATOM 2 CA ILE A 38 2.057 0.025 -0.496 1.00 74.13 C ATOM 3 C ILE A 38 2.841 -1.267 -0.697 1.00 30.31 C ATOM 4 O ILE A 38 2.460 -2.118 -1.500 1.00 31.31 O ATOM 5 CB ILE A 38 3.015 1.222 -0.639 1.00 63.34 C ATOM 6 CG1 ILE A 38 2.252 2.537 -0.471 1.00 5.32 C ATOM 7 CG2 ILE A 38 3.717 1.179 -1.988 1.00 45.44 C ATOM 8 CD1 ILE A 38 3.153 3.747 -0.354 1.00 11.12 C ATOM 0 HA ILE A 38 1.281 0.098 -1.258 1.00 74.13 H new ATOM 0 HB ILE A 38 3.770 1.160 0.144 1.00 63.34 H new ATOM 0 HG12 ILE A 38 1.585 2.672 -1.322 1.00 5.32 H new ATOM 0 HG13 ILE A 38 1.625 2.473 0.419 1.00 5.32 H new ATOM 0 HG21 ILE A 38 4.391 2.031 -2.075 1.00 45.44 H new ATOM 0 HG22 ILE A 38 4.288 0.255 -2.071 1.00 45.44 H new ATOM 0 HG23 ILE A 38 2.975 1.220 -2.786 1.00 45.44 H new ATOM 0 HD11 ILE A 38 2.545 4.644 -0.237 1.00 11.12 H new ATOM 0 HD12 ILE A 38 3.803 3.634 0.514 1.00 11.12 H new ATOM 0 HD13 ILE A 38 3.761 3.836 -1.254 1.00 11.12 H new ATOM 20 N ALA A 39 3.938 -1.408 0.040 1.00 0.41 N ATOM 21 CA ALA A 39 4.774 -2.598 -0.054 1.00 3.32 C ATOM 22 C ALA A 39 3.968 -3.860 0.234 1.00 53.54 C ATOM 23 O ALA A 39 4.296 -4.942 -0.253 1.00 44.32 O ATOM 24 CB ALA A 39 5.952 -2.492 0.904 1.00 71.21 C ATOM 0 H ALA A 39 4.268 -0.712 0.709 1.00 0.41 H new ATOM 0 HA ALA A 39 5.153 -2.666 -1.074 1.00 3.32 H new ATOM 0 HB1 ALA A 39 6.568 -3.388 0.823 1.00 71.21 H new ATOM 0 HB2 ALA A 39 6.550 -1.616 0.650 1.00 71.21 H new ATOM 0 HB3 ALA A 39 5.583 -2.396 1.925 1.00 71.21 H new ATOM 30 N ILE A 40 2.912 -3.713 1.027 1.00 30.30 N ATOM 31 CA ILE A 40 2.059 -4.842 1.378 1.00 11.23 C ATOM 32 C ILE A 40 1.227 -5.295 0.183 1.00 12.34 C ATOM 33 O ILE A 40 1.286 -6.455 -0.225 1.00 25.44 O ATOM 34 CB ILE A 40 1.115 -4.492 2.544 1.00 30.51 C ATOM 35 CG1 ILE A 40 1.914 -4.294 3.834 1.00 72.01 C ATOM 36 CG2 ILE A 40 0.070 -5.583 2.724 1.00 31.34 C ATOM 37 CD1 ILE A 40 2.586 -2.942 3.926 1.00 30.13 C ATOM 0 H ILE A 40 2.627 -2.824 1.438 1.00 30.30 H new ATOM 0 HA ILE A 40 2.719 -5.653 1.686 1.00 11.23 H new ATOM 0 HB ILE A 40 0.602 -3.559 2.310 1.00 30.51 H new ATOM 0 HG12 ILE A 40 1.248 -4.418 4.687 1.00 72.01 H new ATOM 0 HG13 ILE A 40 2.672 -5.074 3.905 1.00 72.01 H new ATOM 0 HG21 ILE A 40 -0.590 -5.322 3.551 1.00 31.34 H new ATOM 0 HG22 ILE A 40 -0.515 -5.680 1.810 1.00 31.34 H new ATOM 0 HG23 ILE A 40 0.566 -6.529 2.940 1.00 31.34 H new ATOM 0 HD11 ILE A 40 3.134 -2.871 4.866 1.00 30.13 H new ATOM 0 HD12 ILE A 40 3.278 -2.822 3.092 1.00 30.13 H new ATOM 0 HD13 ILE A 40 1.831 -2.157 3.887 1.00 30.13 H new ATOM 49 N LEU A 41 0.452 -4.371 -0.375 1.00 62.31 N ATOM 50 CA LEU A 41 -0.392 -4.674 -1.526 1.00 23.42 C ATOM 51 C LEU A 41 0.447 -5.166 -2.701 1.00 53.25 C ATOM 52 O LEU A 41 -0.044 -5.888 -3.568 1.00 35.13 O ATOM 53 CB LEU A 41 -1.191 -3.437 -1.937 1.00 13.22 C ATOM 54 CG LEU A 41 -2.344 -3.045 -1.012 1.00 1.33 C ATOM 55 CD1 LEU A 41 -2.836 -1.643 -1.337 1.00 2.24 C ATOM 56 CD2 LEU A 41 -3.481 -4.050 -1.121 1.00 53.33 C ATOM 0 H LEU A 41 0.391 -3.406 -0.049 1.00 62.31 H new ATOM 0 HA LEU A 41 -1.084 -5.466 -1.240 1.00 23.42 H new ATOM 0 HB2 LEU A 41 -0.505 -2.593 -2.007 1.00 13.22 H new ATOM 0 HB3 LEU A 41 -1.594 -3.605 -2.936 1.00 13.22 H new ATOM 0 HG LEU A 41 -1.978 -3.051 0.015 1.00 1.33 H new ATOM 0 HD11 LEU A 41 -3.656 -1.381 -0.669 1.00 2.24 H new ATOM 0 HD12 LEU A 41 -2.020 -0.932 -1.206 1.00 2.24 H new ATOM 0 HD13 LEU A 41 -3.184 -1.610 -2.369 1.00 2.24 H new ATOM 0 HD21 LEU A 41 -4.292 -3.755 -0.456 1.00 53.33 H new ATOM 0 HD22 LEU A 41 -3.845 -4.077 -2.148 1.00 53.33 H new ATOM 0 HD23 LEU A 41 -3.121 -5.039 -0.837 1.00 53.33 H new ATOM 68 N ASN A 42 1.715 -4.770 -2.723 1.00 64.22 N ATOM 69 CA ASN A 42 2.623 -5.172 -3.792 1.00 0.13 C ATOM 70 C ASN A 42 2.925 -6.665 -3.716 1.00 64.30 C ATOM 71 O ASN A 42 2.643 -7.416 -4.651 1.00 3.44 O ATOM 72 CB ASN A 42 3.925 -4.372 -3.711 1.00 52.11 C ATOM 73 CG ASN A 42 4.772 -4.519 -4.960 1.00 23.30 C ATOM 74 OD1 ASN A 42 4.521 -3.869 -5.974 1.00 42.34 O ATOM 75 ND2 ASN A 42 5.783 -5.378 -4.891 1.00 73.41 N ATOM 0 H ASN A 42 2.138 -4.171 -2.013 1.00 64.22 H new ATOM 0 HA ASN A 42 2.136 -4.966 -4.745 1.00 0.13 H new ATOM 0 HB2 ASN A 42 3.692 -3.319 -3.555 1.00 52.11 H new ATOM 0 HB3 ASN A 42 4.499 -4.703 -2.845 1.00 52.11 H new ATOM 0 HD21 ASN A 42 6.388 -5.520 -5.700 1.00 73.41 H new ATOM 0 HD22 ASN A 42 5.954 -5.896 -4.029 1.00 73.41 H new ATOM 82 N LYS A 43 3.501 -7.091 -2.596 1.00 53.15 N ATOM 83 CA LYS A 43 3.840 -8.495 -2.396 1.00 3.41 C ATOM 84 C LYS A 43 2.600 -9.376 -2.506 1.00 11.51 C ATOM 85 O LYS A 43 2.638 -10.445 -3.116 1.00 55.24 O ATOM 86 CB LYS A 43 4.499 -8.691 -1.028 1.00 54.14 C ATOM 87 CG LYS A 43 3.683 -8.134 0.125 1.00 15.22 C ATOM 88 CD LYS A 43 4.416 -8.279 1.448 1.00 13.31 C ATOM 89 CE LYS A 43 5.620 -7.353 1.522 1.00 1.32 C ATOM 90 NZ LYS A 43 6.240 -7.357 2.876 1.00 2.51 N ATOM 0 H LYS A 43 3.743 -6.483 -1.813 1.00 53.15 H new ATOM 0 HA LYS A 43 4.542 -8.788 -3.177 1.00 3.41 H new ATOM 0 HB2 LYS A 43 4.666 -9.756 -0.863 1.00 54.14 H new ATOM 0 HB3 LYS A 43 5.478 -8.212 -1.034 1.00 54.14 H new ATOM 0 HG2 LYS A 43 3.465 -7.082 -0.058 1.00 15.22 H new ATOM 0 HG3 LYS A 43 2.726 -8.653 0.179 1.00 15.22 H new ATOM 0 HD2 LYS A 43 3.734 -8.058 2.269 1.00 13.31 H new ATOM 0 HD3 LYS A 43 4.742 -9.312 1.574 1.00 13.31 H new ATOM 0 HE2 LYS A 43 6.360 -7.660 0.783 1.00 1.32 H new ATOM 0 HE3 LYS A 43 5.314 -6.339 1.265 1.00 1.32 H new ATOM 0 HZ1 LYS A 43 7.057 -6.714 2.886 1.00 2.51 H new ATOM 0 HZ2 LYS A 43 5.542 -7.040 3.579 1.00 2.51 H new ATOM 0 HZ3 LYS A 43 6.555 -8.320 3.111 1.00 2.51 H new ATOM 104 N LEU A 44 1.502 -8.920 -1.913 1.00 51.11 N ATOM 105 CA LEU A 44 0.249 -9.666 -1.946 1.00 72.20 C ATOM 106 C LEU A 44 -0.163 -9.975 -3.382 1.00 32.53 C ATOM 107 O LEU A 44 -0.242 -11.139 -3.779 1.00 4.24 O ATOM 108 CB LEU A 44 -0.857 -8.875 -1.245 1.00 71.50 C ATOM 109 CG LEU A 44 -1.135 -9.255 0.210 1.00 61.42 C ATOM 110 CD1 LEU A 44 0.147 -9.213 1.027 1.00 41.02 C ATOM 111 CD2 LEU A 44 -2.184 -8.331 0.811 1.00 23.34 C ATOM 0 H LEU A 44 1.454 -8.038 -1.404 1.00 51.11 H new ATOM 0 HA LEU A 44 0.402 -10.609 -1.421 1.00 72.20 H new ATOM 0 HB2 LEU A 44 -0.597 -7.817 -1.280 1.00 71.50 H new ATOM 0 HB3 LEU A 44 -1.779 -8.996 -1.814 1.00 71.50 H new ATOM 0 HG LEU A 44 -1.522 -10.274 0.232 1.00 61.42 H new ATOM 0 HD11 LEU A 44 -0.070 -9.486 2.060 1.00 41.02 H new ATOM 0 HD12 LEU A 44 0.868 -9.916 0.610 1.00 41.02 H new ATOM 0 HD13 LEU A 44 0.564 -8.206 0.998 1.00 41.02 H new ATOM 0 HD21 LEU A 44 -2.369 -8.616 1.847 1.00 23.34 H new ATOM 0 HD22 LEU A 44 -1.825 -7.302 0.776 1.00 23.34 H new ATOM 0 HD23 LEU A 44 -3.110 -8.412 0.241 1.00 23.34 H new ATOM 123 N CYS A 45 -0.423 -8.928 -4.156 1.00 12.33 N ATOM 124 CA CYS A 45 -0.826 -9.087 -5.549 1.00 21.25 C ATOM 125 C CYS A 45 0.213 -9.888 -6.327 1.00 3.24 C ATOM 126 O CYS A 45 -0.130 -10.786 -7.095 1.00 5.21 O ATOM 127 CB CYS A 45 -1.028 -7.720 -6.202 1.00 51.54 C ATOM 128 SG CYS A 45 -1.982 -7.769 -7.738 1.00 31.14 S ATOM 0 H CYS A 45 -0.362 -7.959 -3.843 1.00 12.33 H new ATOM 0 HA CYS A 45 -1.769 -9.633 -5.569 1.00 21.25 H new ATOM 0 HB2 CYS A 45 -1.533 -7.062 -5.494 1.00 51.54 H new ATOM 0 HB3 CYS A 45 -0.052 -7.279 -6.407 1.00 51.54 H new ATOM 0 HG CYS A 45 -2.101 -6.565 -8.214 1.00 31.14 H new ATOM 134 N GLU A 46 1.484 -9.554 -6.123 1.00 31.43 N ATOM 135 CA GLU A 46 2.573 -10.241 -6.808 1.00 34.43 C ATOM 136 C GLU A 46 2.465 -11.752 -6.622 1.00 31.21 C ATOM 137 O GLU A 46 2.894 -12.526 -7.478 1.00 52.02 O ATOM 138 CB GLU A 46 3.924 -9.748 -6.288 1.00 2.44 C ATOM 139 CG GLU A 46 5.114 -10.442 -6.929 1.00 32.33 C ATOM 140 CD GLU A 46 6.424 -9.732 -6.649 1.00 62.33 C ATOM 141 OE1 GLU A 46 7.071 -9.279 -7.617 1.00 14.10 O ATOM 142 OE2 GLU A 46 6.803 -9.630 -5.464 1.00 64.40 O ATOM 0 H GLU A 46 1.784 -8.813 -5.490 1.00 31.43 H new ATOM 0 HA GLU A 46 2.498 -10.016 -7.872 1.00 34.43 H new ATOM 0 HB2 GLU A 46 4.002 -8.675 -6.464 1.00 2.44 H new ATOM 0 HB3 GLU A 46 3.965 -9.898 -5.209 1.00 2.44 H new ATOM 0 HG2 GLU A 46 5.174 -11.466 -6.561 1.00 32.33 H new ATOM 0 HG3 GLU A 46 4.959 -10.499 -8.006 1.00 32.33 H new ATOM 149 N TYR A 47 1.890 -12.164 -5.498 1.00 30.33 N ATOM 150 CA TYR A 47 1.728 -13.582 -5.197 1.00 43.20 C ATOM 151 C TYR A 47 0.346 -14.073 -5.615 1.00 34.11 C ATOM 152 O TYR A 47 0.166 -15.243 -5.950 1.00 54.24 O ATOM 153 CB TYR A 47 1.942 -13.836 -3.704 1.00 2.42 C ATOM 154 CG TYR A 47 3.389 -14.064 -3.330 1.00 3.13 C ATOM 155 CD1 TYR A 47 4.374 -13.154 -3.695 1.00 32.21 C ATOM 156 CD2 TYR A 47 3.772 -15.189 -2.610 1.00 33.23 C ATOM 157 CE1 TYR A 47 5.697 -13.359 -3.356 1.00 21.32 C ATOM 158 CE2 TYR A 47 5.093 -15.402 -2.265 1.00 15.31 C ATOM 159 CZ TYR A 47 6.051 -14.484 -2.641 1.00 24.33 C ATOM 160 OH TYR A 47 7.368 -14.691 -2.300 1.00 24.43 O ATOM 0 H TYR A 47 1.528 -11.536 -4.780 1.00 30.33 H new ATOM 0 HA TYR A 47 2.477 -14.135 -5.764 1.00 43.20 H new ATOM 0 HB2 TYR A 47 1.560 -12.985 -3.141 1.00 2.42 H new ATOM 0 HB3 TYR A 47 1.357 -14.705 -3.404 1.00 2.42 H new ATOM 0 HD1 TYR A 47 4.100 -12.271 -4.253 1.00 32.21 H new ATOM 0 HD2 TYR A 47 3.024 -15.910 -2.315 1.00 33.23 H new ATOM 0 HE1 TYR A 47 6.450 -12.642 -3.649 1.00 21.32 H new ATOM 0 HE2 TYR A 47 5.373 -16.282 -1.705 1.00 15.31 H new ATOM 0 HH TYR A 47 7.448 -15.528 -1.797 1.00 24.43 H new ATOM 170 N ASN A 48 -0.628 -13.169 -5.592 1.00 12.11 N ATOM 171 CA ASN A 48 -1.996 -13.509 -5.968 1.00 43.32 C ATOM 172 C ASN A 48 -2.198 -13.361 -7.473 1.00 73.32 C ATOM 173 O ASN A 48 -3.316 -13.485 -7.975 1.00 64.12 O ATOM 174 CB ASN A 48 -2.989 -12.618 -5.219 1.00 31.41 C ATOM 175 CG ASN A 48 -2.957 -12.850 -3.721 1.00 1.04 C ATOM 176 OD1 ASN A 48 -2.881 -11.904 -2.937 1.00 11.15 O ATOM 177 ND2 ASN A 48 -3.014 -14.114 -3.316 1.00 13.50 N ATOM 0 H ASN A 48 -0.496 -12.196 -5.317 1.00 12.11 H new ATOM 0 HA ASN A 48 -2.174 -14.549 -5.695 1.00 43.32 H new ATOM 0 HB2 ASN A 48 -2.763 -11.572 -5.427 1.00 31.41 H new ATOM 0 HB3 ASN A 48 -3.996 -12.807 -5.592 1.00 31.41 H new ATOM 0 HD21 ASN A 48 -2.995 -14.332 -2.320 1.00 13.50 H new ATOM 0 HD22 ASN A 48 -3.076 -14.867 -4.001 1.00 13.50 H new ATOM 184 N VAL A 49 -1.110 -13.097 -8.188 1.00 45.53 N ATOM 185 CA VAL A 49 -1.167 -12.934 -9.636 1.00 44.11 C ATOM 186 C VAL A 49 -0.390 -14.038 -10.344 1.00 72.42 C ATOM 187 O VAL A 49 -0.719 -14.421 -11.467 1.00 62.23 O ATOM 188 CB VAL A 49 -0.604 -11.567 -10.070 1.00 35.10 C ATOM 189 CG1 VAL A 49 0.891 -11.494 -9.799 1.00 75.13 C ATOM 190 CG2 VAL A 49 -0.902 -11.312 -11.540 1.00 4.42 C ATOM 0 H VAL A 49 -0.178 -12.991 -7.788 1.00 45.53 H new ATOM 0 HA VAL A 49 -2.218 -12.993 -9.920 1.00 44.11 H new ATOM 0 HB VAL A 49 -1.092 -10.789 -9.483 1.00 35.10 H new ATOM 0 HG11 VAL A 49 1.270 -10.521 -10.112 1.00 75.13 H new ATOM 0 HG12 VAL A 49 1.075 -11.629 -8.733 1.00 75.13 H new ATOM 0 HG13 VAL A 49 1.401 -12.279 -10.357 1.00 75.13 H new ATOM 0 HG21 VAL A 49 -0.498 -10.342 -11.830 1.00 4.42 H new ATOM 0 HG22 VAL A 49 -0.442 -12.093 -12.145 1.00 4.42 H new ATOM 0 HG23 VAL A 49 -1.980 -11.318 -11.699 1.00 4.42 H new ATOM 200 N PHE A 50 0.642 -14.548 -9.680 1.00 11.21 N ATOM 201 CA PHE A 50 1.467 -15.609 -10.246 1.00 34.13 C ATOM 202 C PHE A 50 1.510 -16.818 -9.316 1.00 22.20 C ATOM 203 O PHE A 50 1.541 -17.963 -9.769 1.00 30.02 O ATOM 204 CB PHE A 50 2.886 -15.099 -10.504 1.00 13.42 C ATOM 205 CG PHE A 50 3.562 -15.770 -11.665 1.00 5.34 C ATOM 206 CD1 PHE A 50 3.069 -15.623 -12.951 1.00 12.22 C ATOM 207 CD2 PHE A 50 4.692 -16.548 -11.469 1.00 61.14 C ATOM 208 CE1 PHE A 50 3.689 -16.239 -14.021 1.00 43.24 C ATOM 209 CE2 PHE A 50 5.317 -17.166 -12.536 1.00 60.00 C ATOM 210 CZ PHE A 50 4.814 -17.012 -13.813 1.00 64.34 C ATOM 0 H PHE A 50 0.927 -14.244 -8.749 1.00 11.21 H new ATOM 0 HA PHE A 50 1.022 -15.916 -11.192 1.00 34.13 H new ATOM 0 HB2 PHE A 50 2.850 -14.025 -10.686 1.00 13.42 H new ATOM 0 HB3 PHE A 50 3.487 -15.250 -9.607 1.00 13.42 H new ATOM 0 HD1 PHE A 50 2.189 -15.020 -13.119 1.00 12.22 H new ATOM 0 HD2 PHE A 50 5.088 -16.673 -10.472 1.00 61.14 H new ATOM 0 HE1 PHE A 50 3.294 -16.116 -15.019 1.00 43.24 H new ATOM 0 HE2 PHE A 50 6.198 -17.769 -12.371 1.00 60.00 H new ATOM 0 HZ PHE A 50 5.300 -17.495 -14.648 1.00 64.34 H new ATOM 220 N HIS A 51 1.513 -16.555 -8.013 1.00 22.51 N ATOM 221 CA HIS A 51 1.553 -17.621 -7.018 1.00 61.52 C ATOM 222 C HIS A 51 0.147 -17.974 -6.543 1.00 32.01 C ATOM 223 O HIS A 51 -0.058 -18.314 -5.379 1.00 30.14 O ATOM 224 CB HIS A 51 2.417 -17.205 -5.827 1.00 51.45 C ATOM 225 CG HIS A 51 3.191 -18.336 -5.224 1.00 12.13 C ATOM 226 ND1 HIS A 51 3.111 -18.675 -3.890 1.00 33.14 N ATOM 227 CD2 HIS A 51 4.063 -19.209 -5.781 1.00 15.14 C ATOM 228 CE1 HIS A 51 3.901 -19.707 -3.652 1.00 10.44 C ATOM 229 NE2 HIS A 51 4.490 -20.050 -4.783 1.00 32.11 N ATOM 0 H HIS A 51 1.488 -15.613 -7.622 1.00 22.51 H new ATOM 0 HA HIS A 51 1.992 -18.503 -7.485 1.00 61.52 H new ATOM 0 HB2 HIS A 51 3.113 -16.429 -6.147 1.00 51.45 H new ATOM 0 HB3 HIS A 51 1.778 -16.764 -5.062 1.00 51.45 H new ATOM 0 HD2 HIS A 51 4.366 -19.238 -6.817 1.00 15.14 H new ATOM 0 HE1 HIS A 51 4.041 -20.188 -2.695 1.00 10.44 H new ATOM 0 HE2 HIS A 51 5.154 -20.816 -4.897 1.00 32.11 H new ATOM 237 N ASN A 52 -0.819 -17.889 -7.453 1.00 24.45 N ATOM 238 CA ASN A 52 -2.206 -18.198 -7.126 1.00 21.24 C ATOM 239 C ASN A 52 -2.878 -18.957 -8.266 1.00 43.11 C ATOM 240 O ASN A 52 -2.470 -18.850 -9.423 1.00 11.00 O ATOM 241 CB ASN A 52 -2.980 -16.912 -6.828 1.00 21.31 C ATOM 242 CG ASN A 52 -4.464 -17.161 -6.641 1.00 72.03 C ATOM 243 OD1 ASN A 52 -4.869 -17.982 -5.818 1.00 3.45 O ATOM 244 ND2 ASN A 52 -5.284 -16.451 -7.408 1.00 62.42 N ATOM 0 H ASN A 52 -0.666 -17.609 -8.422 1.00 24.45 H new ATOM 0 HA ASN A 52 -2.212 -18.831 -6.239 1.00 21.24 H new ATOM 0 HB2 ASN A 52 -2.576 -16.448 -5.928 1.00 21.31 H new ATOM 0 HB3 ASN A 52 -2.833 -16.205 -7.645 1.00 21.31 H new ATOM 0 HD21 ASN A 52 -6.293 -16.576 -7.328 1.00 62.42 H new ATOM 0 HD22 ASN A 52 -4.904 -15.781 -8.077 1.00 62.42 H new ATOM 251 N LYS A 53 -3.910 -19.723 -7.932 1.00 73.31 N ATOM 252 CA LYS A 53 -4.641 -20.499 -8.927 1.00 33.21 C ATOM 253 C LYS A 53 -6.146 -20.308 -8.768 1.00 12.40 C ATOM 254 O LYS A 53 -6.597 -19.401 -8.067 1.00 20.14 O ATOM 255 CB LYS A 53 -4.290 -21.984 -8.805 1.00 1.31 C ATOM 256 CG LYS A 53 -4.881 -22.650 -7.575 1.00 15.33 C ATOM 257 CD LYS A 53 -3.826 -23.410 -6.790 1.00 64.53 C ATOM 258 CE LYS A 53 -2.859 -22.465 -6.094 1.00 51.52 C ATOM 259 NZ LYS A 53 -3.036 -22.480 -4.616 1.00 12.33 N ATOM 0 H LYS A 53 -4.260 -19.823 -6.979 1.00 73.31 H new ATOM 0 HA LYS A 53 -4.349 -20.142 -9.915 1.00 33.21 H new ATOM 0 HB2 LYS A 53 -4.642 -22.506 -9.695 1.00 1.31 H new ATOM 0 HB3 LYS A 53 -3.206 -22.091 -8.780 1.00 1.31 H new ATOM 0 HG2 LYS A 53 -5.338 -21.895 -6.935 1.00 15.33 H new ATOM 0 HG3 LYS A 53 -5.674 -23.334 -7.877 1.00 15.33 H new ATOM 0 HD2 LYS A 53 -4.310 -24.046 -6.049 1.00 64.53 H new ATOM 0 HD3 LYS A 53 -3.274 -24.067 -7.462 1.00 64.53 H new ATOM 0 HE2 LYS A 53 -1.835 -22.747 -6.340 1.00 51.52 H new ATOM 0 HE3 LYS A 53 -3.009 -21.452 -6.467 1.00 51.52 H new ATOM 0 HZ1 LYS A 53 -2.382 -21.798 -4.181 1.00 12.33 H new ATOM 0 HZ2 LYS A 53 -4.015 -22.219 -4.381 1.00 12.33 H new ATOM 0 HZ3 LYS A 53 -2.835 -23.433 -4.252 1.00 12.33 H new ATOM 273 N THR A 54 -6.920 -21.168 -9.423 1.00 13.43 N ATOM 274 CA THR A 54 -8.374 -21.093 -9.354 1.00 31.13 C ATOM 275 C THR A 54 -8.879 -19.742 -9.846 1.00 13.30 C ATOM 276 O THR A 54 -9.386 -18.935 -9.066 1.00 23.24 O ATOM 277 CB THR A 54 -8.881 -21.326 -7.918 1.00 11.00 C ATOM 278 OG1 THR A 54 -8.312 -22.528 -7.386 1.00 52.35 O ATOM 279 CG2 THR A 54 -10.399 -21.421 -7.889 1.00 31.50 C ATOM 0 H THR A 54 -6.564 -21.924 -10.007 1.00 13.43 H new ATOM 0 HA THR A 54 -8.762 -21.880 -10.001 1.00 31.13 H new ATOM 0 HB THR A 54 -8.574 -20.478 -7.306 1.00 11.00 H new ATOM 0 HG1 THR A 54 -8.638 -22.668 -6.472 1.00 52.35 H new ATOM 0 HG21 THR A 54 -10.734 -21.586 -6.865 1.00 31.50 H new ATOM 0 HG22 THR A 54 -10.829 -20.493 -8.267 1.00 31.50 H new ATOM 0 HG23 THR A 54 -10.724 -22.252 -8.515 1.00 31.50 H new ATOM 287 N PHE A 55 -8.739 -19.500 -11.145 1.00 72.32 N ATOM 288 CA PHE A 55 -9.182 -18.245 -11.742 1.00 24.43 C ATOM 289 C PHE A 55 -10.689 -18.258 -11.980 1.00 42.11 C ATOM 290 O PHE A 55 -11.238 -19.234 -12.489 1.00 34.22 O ATOM 291 CB PHE A 55 -8.447 -17.996 -13.061 1.00 34.32 C ATOM 292 CG PHE A 55 -7.119 -17.317 -12.889 1.00 11.25 C ATOM 293 CD1 PHE A 55 -6.654 -16.423 -13.840 1.00 74.41 C ATOM 294 CD2 PHE A 55 -6.335 -17.572 -11.775 1.00 42.10 C ATOM 295 CE1 PHE A 55 -5.433 -15.796 -13.684 1.00 44.04 C ATOM 296 CE2 PHE A 55 -5.113 -16.947 -11.614 1.00 24.32 C ATOM 297 CZ PHE A 55 -4.660 -16.059 -12.570 1.00 73.21 C ATOM 0 H PHE A 55 -8.322 -20.157 -11.805 1.00 72.32 H new ATOM 0 HA PHE A 55 -8.949 -17.438 -11.047 1.00 24.43 H new ATOM 0 HB2 PHE A 55 -8.296 -18.949 -13.569 1.00 34.32 H new ATOM 0 HB3 PHE A 55 -9.077 -17.386 -13.709 1.00 34.32 H new ATOM 0 HD1 PHE A 55 -7.253 -16.214 -14.714 1.00 74.41 H new ATOM 0 HD2 PHE A 55 -6.683 -18.267 -11.025 1.00 42.10 H new ATOM 0 HE1 PHE A 55 -5.083 -15.101 -14.433 1.00 44.04 H new ATOM 0 HE2 PHE A 55 -4.512 -17.153 -10.741 1.00 24.32 H new ATOM 0 HZ PHE A 55 -3.704 -15.572 -12.447 1.00 73.21 H new ATOM 307 N GLU A 56 -11.350 -17.166 -11.608 1.00 21.42 N ATOM 308 CA GLU A 56 -12.793 -17.053 -11.780 1.00 15.43 C ATOM 309 C GLU A 56 -13.194 -15.611 -12.081 1.00 24.20 C ATOM 310 O GLU A 56 -12.343 -14.725 -12.175 1.00 62.42 O ATOM 311 CB GLU A 56 -13.519 -17.543 -10.525 1.00 71.31 C ATOM 312 CG GLU A 56 -13.202 -18.985 -10.163 1.00 54.43 C ATOM 313 CD GLU A 56 -13.710 -19.971 -11.197 1.00 54.22 C ATOM 314 OE1 GLU A 56 -13.365 -21.167 -11.095 1.00 52.22 O ATOM 315 OE2 GLU A 56 -14.452 -19.547 -12.108 1.00 33.23 O ATOM 0 H GLU A 56 -10.910 -16.348 -11.186 1.00 21.42 H new ATOM 0 HA GLU A 56 -13.082 -17.677 -12.626 1.00 15.43 H new ATOM 0 HB2 GLU A 56 -13.252 -16.900 -9.687 1.00 71.31 H new ATOM 0 HB3 GLU A 56 -14.594 -17.443 -10.675 1.00 71.31 H new ATOM 0 HG2 GLU A 56 -12.123 -19.100 -10.056 1.00 54.43 H new ATOM 0 HG3 GLU A 56 -13.645 -19.219 -9.195 1.00 54.43 H new ATOM 322 N LEU A 57 -14.494 -15.384 -12.232 1.00 4.44 N ATOM 323 CA LEU A 57 -15.008 -14.050 -12.523 1.00 33.01 C ATOM 324 C LEU A 57 -14.250 -12.989 -11.731 1.00 75.03 C ATOM 325 O LEU A 57 -13.575 -13.280 -10.744 1.00 35.33 O ATOM 326 CB LEU A 57 -16.501 -13.976 -12.198 1.00 12.21 C ATOM 327 CG LEU A 57 -16.971 -14.810 -11.006 1.00 21.40 C ATOM 328 CD1 LEU A 57 -17.875 -13.987 -10.101 1.00 64.51 C ATOM 329 CD2 LEU A 57 -17.690 -16.064 -11.483 1.00 24.11 C ATOM 0 H LEU A 57 -15.211 -16.106 -12.158 1.00 4.44 H new ATOM 0 HA LEU A 57 -14.863 -13.855 -13.586 1.00 33.01 H new ATOM 0 HB2 LEU A 57 -16.760 -12.934 -12.011 1.00 12.21 H new ATOM 0 HB3 LEU A 57 -17.060 -14.291 -13.079 1.00 12.21 H new ATOM 0 HG LEU A 57 -16.096 -15.113 -10.432 1.00 21.40 H new ATOM 0 HD11 LEU A 57 -18.199 -14.598 -9.258 1.00 64.51 H new ATOM 0 HD12 LEU A 57 -17.328 -13.120 -9.731 1.00 64.51 H new ATOM 0 HD13 LEU A 57 -18.747 -13.653 -10.664 1.00 64.51 H new ATOM 0 HD21 LEU A 57 -18.018 -16.646 -10.621 1.00 24.11 H new ATOM 0 HD22 LEU A 57 -18.557 -15.781 -12.081 1.00 24.11 H new ATOM 0 HD23 LEU A 57 -17.011 -16.664 -12.089 1.00 24.11 H new ATOM 341 N PRO A 58 -14.365 -11.727 -12.172 1.00 61.40 N ATOM 342 CA PRO A 58 -13.700 -10.597 -11.517 1.00 42.25 C ATOM 343 C PRO A 58 -14.304 -10.279 -10.154 1.00 71.10 C ATOM 344 O PRO A 58 -14.180 -9.161 -9.655 1.00 3.41 O ATOM 345 CB PRO A 58 -13.933 -9.437 -12.489 1.00 60.21 C ATOM 346 CG PRO A 58 -15.170 -9.808 -13.231 1.00 54.23 C ATOM 347 CD PRO A 58 -15.153 -11.307 -13.343 1.00 22.30 C ATOM 0 HA PRO A 58 -12.648 -10.802 -11.320 1.00 42.25 H new ATOM 0 HB2 PRO A 58 -14.058 -8.494 -11.957 1.00 60.21 H new ATOM 0 HB3 PRO A 58 -13.088 -9.312 -13.166 1.00 60.21 H new ATOM 0 HG2 PRO A 58 -16.060 -9.466 -12.702 1.00 54.23 H new ATOM 0 HG3 PRO A 58 -15.188 -9.343 -14.217 1.00 54.23 H new ATOM 0 HD2 PRO A 58 -16.160 -11.723 -13.320 1.00 22.30 H new ATOM 0 HD3 PRO A 58 -14.694 -11.635 -14.275 1.00 22.30 H new ATOM 355 N ARG A 59 -14.958 -11.270 -9.556 1.00 50.23 N ATOM 356 CA ARG A 59 -15.582 -11.095 -8.250 1.00 52.24 C ATOM 357 C ARG A 59 -15.537 -12.392 -7.448 1.00 70.02 C ATOM 358 O ARG A 59 -16.575 -12.964 -7.115 1.00 44.21 O ATOM 359 CB ARG A 59 -17.032 -10.633 -8.412 1.00 45.30 C ATOM 360 CG ARG A 59 -17.169 -9.144 -8.685 1.00 12.22 C ATOM 361 CD ARG A 59 -16.960 -8.324 -7.421 1.00 73.30 C ATOM 362 NE ARG A 59 -17.226 -6.905 -7.639 1.00 13.11 N ATOM 363 CZ ARG A 59 -18.446 -6.400 -7.786 1.00 51.11 C ATOM 364 NH1 ARG A 59 -19.506 -7.195 -7.738 1.00 54.54 N ATOM 365 NH2 ARG A 59 -18.607 -5.097 -7.981 1.00 31.32 N ATOM 0 H ARG A 59 -15.069 -12.202 -9.955 1.00 50.23 H new ATOM 0 HA ARG A 59 -15.023 -10.333 -7.707 1.00 52.24 H new ATOM 0 HB2 ARG A 59 -17.492 -11.188 -9.230 1.00 45.30 H new ATOM 0 HB3 ARG A 59 -17.587 -10.881 -7.507 1.00 45.30 H new ATOM 0 HG2 ARG A 59 -16.442 -8.843 -9.440 1.00 12.22 H new ATOM 0 HG3 ARG A 59 -18.158 -8.938 -9.095 1.00 12.22 H new ATOM 0 HD2 ARG A 59 -17.614 -8.699 -6.634 1.00 73.30 H new ATOM 0 HD3 ARG A 59 -15.935 -8.451 -7.072 1.00 73.30 H new ATOM 0 HE ARG A 59 -16.432 -6.266 -7.681 1.00 13.11 H new ATOM 0 HH11 ARG A 59 -19.386 -8.197 -7.588 1.00 54.54 H new ATOM 0 HH12 ARG A 59 -20.442 -6.805 -7.851 1.00 54.54 H new ATOM 0 HH21 ARG A 59 -17.794 -4.483 -8.018 1.00 31.32 H new ATOM 0 HH22 ARG A 59 -19.544 -4.710 -8.094 1.00 31.32 H new ATOM 379 N ALA A 60 -14.328 -12.851 -7.142 1.00 2.40 N ATOM 380 CA ALA A 60 -14.147 -14.079 -6.378 1.00 54.20 C ATOM 381 C ALA A 60 -12.687 -14.517 -6.381 1.00 20.44 C ATOM 382 O ALA A 60 -11.930 -14.194 -5.465 1.00 52.52 O ATOM 383 CB ALA A 60 -15.033 -15.183 -6.937 1.00 11.34 C ATOM 0 H ALA A 60 -13.459 -12.390 -7.412 1.00 2.40 H new ATOM 0 HA ALA A 60 -14.437 -13.882 -5.346 1.00 54.20 H new ATOM 0 HB1 ALA A 60 -14.888 -16.095 -6.357 1.00 11.34 H new ATOM 0 HB2 ALA A 60 -16.077 -14.877 -6.877 1.00 11.34 H new ATOM 0 HB3 ALA A 60 -14.769 -15.369 -7.978 1.00 11.34 H new ATOM 389 N ARG A 61 -12.298 -15.256 -7.414 1.00 62.44 N ATOM 390 CA ARG A 61 -10.928 -15.741 -7.534 1.00 70.14 C ATOM 391 C ARG A 61 -10.437 -16.318 -6.210 1.00 34.12 C ATOM 392 O ARG A 61 -9.866 -15.606 -5.384 1.00 12.11 O ATOM 393 CB ARG A 61 -10.002 -14.610 -7.984 1.00 42.24 C ATOM 394 CG ARG A 61 -10.421 -13.964 -9.295 1.00 33.01 C ATOM 395 CD ARG A 61 -9.215 -13.525 -10.111 1.00 14.14 C ATOM 396 NE ARG A 61 -9.217 -14.110 -11.449 1.00 30.44 N ATOM 397 CZ ARG A 61 -8.640 -13.541 -12.501 1.00 12.32 C ATOM 398 NH1 ARG A 61 -8.018 -12.377 -12.371 1.00 13.01 N ATOM 399 NH2 ARG A 61 -8.684 -14.136 -13.686 1.00 52.51 N ATOM 0 H ARG A 61 -12.912 -15.532 -8.180 1.00 62.44 H new ATOM 0 HA ARG A 61 -10.914 -16.533 -8.283 1.00 70.14 H new ATOM 0 HB2 ARG A 61 -9.970 -13.847 -7.207 1.00 42.24 H new ATOM 0 HB3 ARG A 61 -8.990 -15.001 -8.088 1.00 42.24 H new ATOM 0 HG2 ARG A 61 -11.017 -14.669 -9.875 1.00 33.01 H new ATOM 0 HG3 ARG A 61 -11.056 -13.102 -9.090 1.00 33.01 H new ATOM 0 HD2 ARG A 61 -9.208 -12.438 -10.191 1.00 14.14 H new ATOM 0 HD3 ARG A 61 -8.301 -13.813 -9.591 1.00 14.14 H new ATOM 0 HE ARG A 61 -9.688 -15.005 -11.583 1.00 30.44 H new ATOM 0 HH11 ARG A 61 -7.982 -11.917 -11.461 1.00 13.01 H new ATOM 0 HH12 ARG A 61 -7.576 -11.942 -13.181 1.00 13.01 H new ATOM 0 HH21 ARG A 61 -9.161 -15.031 -13.790 1.00 52.51 H new ATOM 0 HH22 ARG A 61 -8.240 -13.698 -14.493 1.00 52.51 H new ATOM 413 N VAL A 62 -10.665 -17.613 -6.014 1.00 0.03 N ATOM 414 CA VAL A 62 -10.246 -18.286 -4.790 1.00 61.12 C ATOM 415 C VAL A 62 -8.750 -18.112 -4.552 1.00 13.13 C ATOM 416 O VAL A 62 -7.941 -18.293 -5.461 1.00 34.35 O ATOM 417 CB VAL A 62 -10.576 -19.790 -4.836 1.00 4.02 C ATOM 418 CG1 VAL A 62 -10.241 -20.451 -3.507 1.00 54.31 C ATOM 419 CG2 VAL A 62 -12.039 -20.004 -5.194 1.00 4.42 C ATOM 0 H VAL A 62 -11.137 -18.217 -6.687 1.00 0.03 H new ATOM 0 HA VAL A 62 -10.797 -17.825 -3.970 1.00 61.12 H new ATOM 0 HB VAL A 62 -9.965 -20.255 -5.610 1.00 4.02 H new ATOM 0 HG11 VAL A 62 -10.481 -21.513 -3.558 1.00 54.31 H new ATOM 0 HG12 VAL A 62 -9.178 -20.329 -3.297 1.00 54.31 H new ATOM 0 HG13 VAL A 62 -10.824 -19.986 -2.712 1.00 54.31 H new ATOM 0 HG21 VAL A 62 -12.254 -21.072 -5.222 1.00 4.42 H new ATOM 0 HG22 VAL A 62 -12.671 -19.526 -4.445 1.00 4.42 H new ATOM 0 HG23 VAL A 62 -12.242 -19.567 -6.172 1.00 4.42 H new ATOM 429 N ASN A 63 -8.390 -17.759 -3.322 1.00 21.21 N ATOM 430 CA ASN A 63 -6.990 -17.560 -2.963 1.00 74.31 C ATOM 431 C ASN A 63 -6.316 -18.891 -2.646 1.00 65.30 C ATOM 432 O ASN A 63 -6.978 -19.922 -2.518 1.00 1.42 O ATOM 433 CB ASN A 63 -6.879 -16.620 -1.761 1.00 72.21 C ATOM 434 CG ASN A 63 -7.462 -17.225 -0.498 1.00 41.13 C ATOM 435 OD1 ASN A 63 -6.868 -18.117 0.107 1.00 31.22 O ATOM 436 ND2 ASN A 63 -8.631 -16.740 -0.095 1.00 62.24 N ATOM 0 H ASN A 63 -9.048 -17.605 -2.558 1.00 21.21 H new ATOM 0 HA ASN A 63 -6.482 -17.110 -3.816 1.00 74.31 H new ATOM 0 HB2 ASN A 63 -5.831 -16.373 -1.592 1.00 72.21 H new ATOM 0 HB3 ASN A 63 -7.395 -15.686 -1.985 1.00 72.21 H new ATOM 0 HD21 ASN A 63 -9.072 -17.108 0.748 1.00 62.24 H new ATOM 0 HD22 ASN A 63 -9.087 -16.000 -0.628 1.00 62.24 H new ATOM 443 N THR A 64 -4.992 -18.863 -2.520 1.00 13.40 N ATOM 444 CA THR A 64 -4.227 -20.066 -2.218 1.00 51.35 C ATOM 445 C THR A 64 -4.384 -20.465 -0.756 1.00 21.03 C ATOM 446 O THR A 64 -4.485 -21.649 -0.432 1.00 52.30 O ATOM 447 CB THR A 64 -2.731 -19.872 -2.528 1.00 63.13 C ATOM 448 OG1 THR A 64 -2.035 -21.115 -2.382 1.00 72.22 O ATOM 449 CG2 THR A 64 -2.117 -18.830 -1.605 1.00 32.42 C ATOM 0 H THR A 64 -4.428 -18.019 -2.623 1.00 13.40 H new ATOM 0 HA THR A 64 -4.622 -20.860 -2.852 1.00 51.35 H new ATOM 0 HB THR A 64 -2.639 -19.523 -3.556 1.00 63.13 H new ATOM 0 HG1 THR A 64 -1.085 -20.983 -2.582 1.00 72.22 H new ATOM 0 HG21 THR A 64 -1.060 -18.711 -1.843 1.00 32.42 H new ATOM 0 HG22 THR A 64 -2.629 -17.877 -1.740 1.00 32.42 H new ATOM 0 HG23 THR A 64 -2.221 -19.155 -0.570 1.00 32.42 H new