USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 231 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 42 ASN : amide:sc= 0 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 99:sc= -0.0159 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.75 X(o=-0.75,f=-1.2) USER MOD Single : A 51 HIS : no HD1:sc= -0.0907 X(o=-0.091,f=-0.01) USER MOD Single : A 52 ASN : amide:sc= 0.004 X(o=0.004,f=-0.33) USER MOD Single : A 53 LYS NZ :NH3+ -151:sc= -0.151 (180deg=-0.678) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 ASN : amide:sc= -0.0724 K(o=-0.072,f=-3.1!) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 38 1.810 0.222 0.867 1.00 63.33 N ATOM 2 CA ILE A 38 2.385 0.210 -0.473 1.00 4.44 C ATOM 3 C ILE A 38 3.168 -1.074 -0.724 1.00 51.01 C ATOM 4 O ILE A 38 2.748 -1.925 -1.507 1.00 70.41 O ATOM 5 CB ILE A 38 3.316 1.417 -0.696 1.00 12.21 C ATOM 6 CG1 ILE A 38 2.551 2.725 -0.480 1.00 45.01 C ATOM 7 CG2 ILE A 38 3.915 1.372 -2.093 1.00 44.25 C ATOM 8 CD1 ILE A 38 1.343 2.874 -1.378 1.00 3.11 C ATOM 0 HA ILE A 38 1.553 0.268 -1.174 1.00 4.44 H new ATOM 0 HB ILE A 38 4.129 1.369 0.028 1.00 12.21 H new ATOM 0 HG12 ILE A 38 2.230 2.781 0.560 1.00 45.01 H new ATOM 0 HG13 ILE A 38 3.226 3.564 -0.651 1.00 45.01 H new ATOM 0 HG21 ILE A 38 4.570 2.231 -2.236 1.00 44.25 H new ATOM 0 HG22 ILE A 38 4.489 0.453 -2.213 1.00 44.25 H new ATOM 0 HG23 ILE A 38 3.115 1.399 -2.833 1.00 44.25 H new ATOM 0 HD11 ILE A 38 0.850 3.824 -1.170 1.00 3.11 H new ATOM 0 HD12 ILE A 38 1.660 2.850 -2.421 1.00 3.11 H new ATOM 0 HD13 ILE A 38 0.648 2.056 -1.191 1.00 3.11 H new ATOM 20 N ALA A 39 4.307 -1.207 -0.053 1.00 63.21 N ATOM 21 CA ALA A 39 5.147 -2.389 -0.201 1.00 30.53 C ATOM 22 C ALA A 39 4.362 -3.661 0.102 1.00 62.52 C ATOM 23 O ALA A 39 4.449 -4.645 -0.634 1.00 25.35 O ATOM 24 CB ALA A 39 6.364 -2.289 0.707 1.00 32.32 C ATOM 0 H ALA A 39 4.669 -0.511 0.598 1.00 63.21 H new ATOM 0 HA ALA A 39 5.483 -2.438 -1.237 1.00 30.53 H new ATOM 0 HB1 ALA A 39 6.982 -3.178 0.586 1.00 32.32 H new ATOM 0 HB2 ALA A 39 6.944 -1.405 0.442 1.00 32.32 H new ATOM 0 HB3 ALA A 39 6.039 -2.212 1.744 1.00 32.32 H new ATOM 30 N ILE A 40 3.597 -3.635 1.188 1.00 41.22 N ATOM 31 CA ILE A 40 2.797 -4.786 1.586 1.00 30.14 C ATOM 32 C ILE A 40 1.805 -5.170 0.494 1.00 35.53 C ATOM 33 O ILE A 40 1.437 -6.338 0.357 1.00 62.13 O ATOM 34 CB ILE A 40 2.026 -4.512 2.891 1.00 3.42 C ATOM 35 CG1 ILE A 40 2.990 -4.467 4.079 1.00 42.13 C ATOM 36 CG2 ILE A 40 0.958 -5.573 3.109 1.00 41.23 C ATOM 37 CD1 ILE A 40 3.712 -3.146 4.221 1.00 4.53 C ATOM 0 H ILE A 40 3.514 -2.829 1.808 1.00 41.22 H new ATOM 0 HA ILE A 40 3.491 -5.611 1.750 1.00 30.14 H new ATOM 0 HB ILE A 40 1.535 -3.542 2.808 1.00 3.42 H new ATOM 0 HG12 ILE A 40 2.435 -4.669 4.995 1.00 42.13 H new ATOM 0 HG13 ILE A 40 3.726 -5.264 3.970 1.00 42.13 H new ATOM 0 HG21 ILE A 40 0.422 -5.365 4.035 1.00 41.23 H new ATOM 0 HG22 ILE A 40 0.257 -5.561 2.274 1.00 41.23 H new ATOM 0 HG23 ILE A 40 1.428 -6.554 3.174 1.00 41.23 H new ATOM 0 HD11 ILE A 40 4.378 -3.186 5.083 1.00 4.53 H new ATOM 0 HD12 ILE A 40 4.295 -2.951 3.321 1.00 4.53 H new ATOM 0 HD13 ILE A 40 2.984 -2.347 4.362 1.00 4.53 H new ATOM 49 N LEU A 41 1.375 -4.181 -0.282 1.00 20.53 N ATOM 50 CA LEU A 41 0.426 -4.416 -1.364 1.00 52.45 C ATOM 51 C LEU A 41 1.122 -5.028 -2.576 1.00 12.22 C ATOM 52 O LEU A 41 0.513 -5.772 -3.343 1.00 60.11 O ATOM 53 CB LEU A 41 -0.257 -3.106 -1.762 1.00 52.03 C ATOM 54 CG LEU A 41 -1.485 -2.712 -0.940 1.00 23.32 C ATOM 55 CD1 LEU A 41 -1.073 -1.895 0.275 1.00 35.21 C ATOM 56 CD2 LEU A 41 -2.474 -1.936 -1.797 1.00 34.44 C ATOM 0 H LEU A 41 1.668 -3.209 -0.182 1.00 20.53 H new ATOM 0 HA LEU A 41 -0.327 -5.119 -1.008 1.00 52.45 H new ATOM 0 HB2 LEU A 41 0.475 -2.302 -1.692 1.00 52.03 H new ATOM 0 HB3 LEU A 41 -0.553 -3.177 -2.809 1.00 52.03 H new ATOM 0 HG LEU A 41 -1.973 -3.622 -0.592 1.00 23.32 H new ATOM 0 HD11 LEU A 41 -1.959 -1.623 0.848 1.00 35.21 H new ATOM 0 HD12 LEU A 41 -0.403 -2.485 0.900 1.00 35.21 H new ATOM 0 HD13 LEU A 41 -0.561 -0.990 -0.052 1.00 35.21 H new ATOM 0 HD21 LEU A 41 -3.341 -1.664 -1.196 1.00 34.44 H new ATOM 0 HD22 LEU A 41 -1.997 -1.032 -2.175 1.00 34.44 H new ATOM 0 HD23 LEU A 41 -2.793 -2.555 -2.635 1.00 34.44 H new ATOM 68 N ASN A 42 2.402 -4.710 -2.739 1.00 60.44 N ATOM 69 CA ASN A 42 3.182 -5.231 -3.857 1.00 13.33 C ATOM 70 C ASN A 42 3.502 -6.709 -3.655 1.00 55.22 C ATOM 71 O ASN A 42 3.652 -7.460 -4.619 1.00 31.21 O ATOM 72 CB ASN A 42 4.478 -4.434 -4.016 1.00 2.03 C ATOM 73 CG ASN A 42 5.079 -4.578 -5.401 1.00 22.04 C ATOM 74 OD1 ASN A 42 6.061 -5.295 -5.592 1.00 23.44 O ATOM 75 ND2 ASN A 42 4.490 -3.894 -6.375 1.00 24.31 N ATOM 0 H ASN A 42 2.921 -4.095 -2.112 1.00 60.44 H new ATOM 0 HA ASN A 42 2.586 -5.127 -4.764 1.00 13.33 H new ATOM 0 HB2 ASN A 42 4.280 -3.381 -3.816 1.00 2.03 H new ATOM 0 HB3 ASN A 42 5.201 -4.769 -3.272 1.00 2.03 H new ATOM 0 HD21 ASN A 42 4.850 -3.951 -7.328 1.00 24.31 H new ATOM 0 HD22 ASN A 42 3.678 -3.312 -6.170 1.00 24.31 H new ATOM 82 N LYS A 43 3.604 -7.120 -2.396 1.00 34.02 N ATOM 83 CA LYS A 43 3.903 -8.508 -2.066 1.00 24.23 C ATOM 84 C LYS A 43 2.652 -9.374 -2.166 1.00 54.01 C ATOM 85 O LYS A 43 2.601 -10.321 -2.952 1.00 54.35 O ATOM 86 CB LYS A 43 4.490 -8.603 -0.656 1.00 24.35 C ATOM 87 CG LYS A 43 5.371 -7.423 -0.282 1.00 73.23 C ATOM 88 CD LYS A 43 6.564 -7.859 0.551 1.00 63.32 C ATOM 89 CE LYS A 43 6.201 -7.983 2.023 1.00 43.33 C ATOM 90 NZ LYS A 43 7.404 -7.916 2.898 1.00 22.31 N ATOM 0 H LYS A 43 3.484 -6.511 -1.587 1.00 34.02 H new ATOM 0 HA LYS A 43 4.636 -8.876 -2.784 1.00 24.23 H new ATOM 0 HB2 LYS A 43 3.675 -8.679 0.063 1.00 24.35 H new ATOM 0 HB3 LYS A 43 5.073 -9.521 -0.575 1.00 24.35 H new ATOM 0 HG2 LYS A 43 5.720 -6.927 -1.188 1.00 73.23 H new ATOM 0 HG3 LYS A 43 4.785 -6.692 0.275 1.00 73.23 H new ATOM 0 HD2 LYS A 43 6.934 -8.816 0.185 1.00 63.32 H new ATOM 0 HD3 LYS A 43 7.373 -7.138 0.434 1.00 63.32 H new ATOM 0 HE2 LYS A 43 5.509 -7.186 2.295 1.00 43.33 H new ATOM 0 HE3 LYS A 43 5.682 -8.927 2.191 1.00 43.33 H new ATOM 0 HZ1 LYS A 43 7.115 -8.004 3.893 1.00 22.31 H new ATOM 0 HZ2 LYS A 43 8.053 -8.692 2.656 1.00 22.31 H new ATOM 0 HZ3 LYS A 43 7.886 -7.005 2.757 1.00 22.31 H new ATOM 104 N LEU A 44 1.644 -9.043 -1.367 1.00 35.23 N ATOM 105 CA LEU A 44 0.390 -9.790 -1.367 1.00 3.12 C ATOM 106 C LEU A 44 -0.136 -9.970 -2.787 1.00 14.40 C ATOM 107 O LEU A 44 -0.588 -11.053 -3.160 1.00 24.32 O ATOM 108 CB LEU A 44 -0.654 -9.072 -0.510 1.00 51.34 C ATOM 109 CG LEU A 44 -0.975 -9.717 0.838 1.00 31.12 C ATOM 110 CD1 LEU A 44 0.303 -10.001 1.612 1.00 41.21 C ATOM 111 CD2 LEU A 44 -1.904 -8.825 1.649 1.00 74.15 C ATOM 0 H LEU A 44 1.670 -8.263 -0.711 1.00 35.23 H new ATOM 0 HA LEU A 44 0.582 -10.776 -0.943 1.00 3.12 H new ATOM 0 HB2 LEU A 44 -0.309 -8.054 -0.330 1.00 51.34 H new ATOM 0 HB3 LEU A 44 -1.578 -8.999 -1.084 1.00 51.34 H new ATOM 0 HG LEU A 44 -1.482 -10.664 0.654 1.00 31.12 H new ATOM 0 HD11 LEU A 44 0.054 -10.460 2.569 1.00 41.21 H new ATOM 0 HD12 LEU A 44 0.933 -10.679 1.037 1.00 41.21 H new ATOM 0 HD13 LEU A 44 0.838 -9.067 1.786 1.00 41.21 H new ATOM 0 HD21 LEU A 44 -2.122 -9.300 2.605 1.00 74.15 H new ATOM 0 HD22 LEU A 44 -1.424 -7.862 1.823 1.00 74.15 H new ATOM 0 HD23 LEU A 44 -2.833 -8.673 1.100 1.00 74.15 H new ATOM 123 N CYS A 45 -0.074 -8.902 -3.575 1.00 21.11 N ATOM 124 CA CYS A 45 -0.543 -8.942 -4.955 1.00 74.14 C ATOM 125 C CYS A 45 0.361 -9.822 -5.812 1.00 20.31 C ATOM 126 O CYS A 45 -0.117 -10.646 -6.591 1.00 64.02 O ATOM 127 CB CYS A 45 -0.600 -7.529 -5.538 1.00 33.22 C ATOM 128 SG CYS A 45 -2.007 -6.550 -4.963 1.00 14.12 S ATOM 0 H CYS A 45 0.296 -7.998 -3.282 1.00 21.11 H new ATOM 0 HA CYS A 45 -1.546 -9.370 -4.959 1.00 74.14 H new ATOM 0 HB2 CYS A 45 0.322 -7.005 -5.284 1.00 33.22 H new ATOM 0 HB3 CYS A 45 -0.639 -7.597 -6.625 1.00 33.22 H new ATOM 0 HG CYS A 45 -1.622 -5.757 -4.007 1.00 14.12 H new ATOM 134 N GLU A 46 1.669 -9.640 -5.662 1.00 64.22 N ATOM 135 CA GLU A 46 2.640 -10.417 -6.425 1.00 1.45 C ATOM 136 C GLU A 46 2.415 -11.913 -6.228 1.00 73.03 C ATOM 137 O GLU A 46 2.765 -12.723 -7.087 1.00 40.53 O ATOM 138 CB GLU A 46 4.065 -10.045 -6.007 1.00 35.23 C ATOM 139 CG GLU A 46 4.689 -8.962 -6.870 1.00 62.21 C ATOM 140 CD GLU A 46 5.353 -9.519 -8.114 1.00 44.25 C ATOM 141 OE1 GLU A 46 6.339 -8.911 -8.582 1.00 50.15 O ATOM 142 OE2 GLU A 46 4.888 -10.561 -8.620 1.00 60.23 O ATOM 0 H GLU A 46 2.081 -8.963 -5.020 1.00 64.22 H new ATOM 0 HA GLU A 46 2.506 -10.183 -7.481 1.00 1.45 H new ATOM 0 HB2 GLU A 46 4.055 -9.710 -4.970 1.00 35.23 H new ATOM 0 HB3 GLU A 46 4.691 -10.936 -6.048 1.00 35.23 H new ATOM 0 HG2 GLU A 46 3.920 -8.247 -7.162 1.00 62.21 H new ATOM 0 HG3 GLU A 46 5.426 -8.415 -6.283 1.00 62.21 H new ATOM 149 N TYR A 47 1.828 -12.273 -5.092 1.00 42.31 N ATOM 150 CA TYR A 47 1.558 -13.671 -4.781 1.00 23.44 C ATOM 151 C TYR A 47 0.167 -14.077 -5.258 1.00 21.14 C ATOM 152 O TYR A 47 -0.070 -15.234 -5.601 1.00 73.14 O ATOM 153 CB TYR A 47 1.685 -13.914 -3.276 1.00 33.13 C ATOM 154 CG TYR A 47 3.093 -14.238 -2.831 1.00 31.33 C ATOM 155 CD1 TYR A 47 4.165 -13.444 -3.218 1.00 62.42 C ATOM 156 CD2 TYR A 47 3.351 -15.338 -2.022 1.00 33.23 C ATOM 157 CE1 TYR A 47 5.453 -13.737 -2.815 1.00 24.54 C ATOM 158 CE2 TYR A 47 4.636 -15.638 -1.612 1.00 74.01 C ATOM 159 CZ TYR A 47 5.684 -14.835 -2.011 1.00 75.05 C ATOM 160 OH TYR A 47 6.965 -15.129 -1.606 1.00 61.51 O ATOM 0 H TYR A 47 1.530 -11.616 -4.371 1.00 42.31 H new ATOM 0 HA TYR A 47 2.294 -14.282 -5.304 1.00 23.44 H new ATOM 0 HB2 TYR A 47 1.339 -13.028 -2.743 1.00 33.13 H new ATOM 0 HB3 TYR A 47 1.026 -14.734 -2.992 1.00 33.13 H new ATOM 0 HD1 TYR A 47 3.988 -12.583 -3.845 1.00 62.42 H new ATOM 0 HD2 TYR A 47 2.533 -15.969 -1.708 1.00 33.23 H new ATOM 0 HE1 TYR A 47 6.275 -13.110 -3.127 1.00 24.54 H new ATOM 0 HE2 TYR A 47 4.819 -16.496 -0.983 1.00 74.01 H new ATOM 0 HH TYR A 47 6.954 -15.932 -1.044 1.00 61.51 H new ATOM 170 N ASN A 48 -0.749 -13.114 -5.276 1.00 31.44 N ATOM 171 CA ASN A 48 -2.118 -13.370 -5.710 1.00 44.23 C ATOM 172 C ASN A 48 -2.272 -13.105 -7.205 1.00 21.40 C ATOM 173 O ASN A 48 -3.379 -13.147 -7.743 1.00 5.02 O ATOM 174 CB ASN A 48 -3.096 -12.496 -4.923 1.00 34.52 C ATOM 175 CG ASN A 48 -3.073 -12.798 -3.437 1.00 10.54 C ATOM 176 OD1 ASN A 48 -2.987 -11.890 -2.609 1.00 54.14 O ATOM 177 ND2 ASN A 48 -3.149 -14.078 -3.091 1.00 50.52 N ATOM 0 H ASN A 48 -0.568 -12.150 -4.995 1.00 31.44 H new ATOM 0 HA ASN A 48 -2.344 -14.419 -5.519 1.00 44.23 H new ATOM 0 HB2 ASN A 48 -2.850 -11.446 -5.082 1.00 34.52 H new ATOM 0 HB3 ASN A 48 -4.105 -12.648 -5.307 1.00 34.52 H new ATOM 0 HD21 ASN A 48 -3.137 -14.342 -2.106 1.00 50.52 H new ATOM 0 HD22 ASN A 48 -3.219 -14.798 -3.811 1.00 50.52 H new ATOM 184 N VAL A 49 -1.154 -12.834 -7.871 1.00 0.11 N ATOM 185 CA VAL A 49 -1.164 -12.564 -9.304 1.00 21.43 C ATOM 186 C VAL A 49 -0.401 -13.639 -10.070 1.00 52.04 C ATOM 187 O VAL A 49 -0.686 -13.904 -11.239 1.00 1.25 O ATOM 188 CB VAL A 49 -0.548 -11.189 -9.620 1.00 51.44 C ATOM 189 CG1 VAL A 49 0.940 -11.184 -9.304 1.00 52.15 C ATOM 190 CG2 VAL A 49 -0.794 -10.817 -11.075 1.00 22.40 C ATOM 0 H VAL A 49 -0.230 -12.796 -7.441 1.00 0.11 H new ATOM 0 HA VAL A 49 -2.207 -12.567 -9.620 1.00 21.43 H new ATOM 0 HB VAL A 49 -1.030 -10.441 -8.991 1.00 51.44 H new ATOM 0 HG11 VAL A 49 1.357 -10.204 -9.534 1.00 52.15 H new ATOM 0 HG12 VAL A 49 1.088 -11.403 -8.246 1.00 52.15 H new ATOM 0 HG13 VAL A 49 1.442 -11.942 -9.905 1.00 52.15 H new ATOM 0 HG21 VAL A 49 -0.352 -9.842 -11.281 1.00 22.40 H new ATOM 0 HG22 VAL A 49 -0.340 -11.566 -11.724 1.00 22.40 H new ATOM 0 HG23 VAL A 49 -1.867 -10.776 -11.264 1.00 22.40 H new ATOM 200 N PHE A 50 0.570 -14.256 -9.405 1.00 73.11 N ATOM 201 CA PHE A 50 1.375 -15.303 -10.024 1.00 11.32 C ATOM 202 C PHE A 50 1.338 -16.581 -9.192 1.00 32.15 C ATOM 203 O PHE A 50 1.314 -17.687 -9.733 1.00 22.15 O ATOM 204 CB PHE A 50 2.821 -14.831 -10.191 1.00 71.31 C ATOM 205 CG PHE A 50 3.538 -15.490 -11.335 1.00 55.11 C ATOM 206 CD1 PHE A 50 3.394 -15.011 -12.627 1.00 44.04 C ATOM 207 CD2 PHE A 50 4.355 -16.588 -11.118 1.00 52.42 C ATOM 208 CE1 PHE A 50 4.052 -15.616 -13.682 1.00 1.32 C ATOM 209 CE2 PHE A 50 5.015 -17.196 -12.169 1.00 24.23 C ATOM 210 CZ PHE A 50 4.865 -16.709 -13.452 1.00 55.11 C ATOM 0 H PHE A 50 0.819 -14.049 -8.438 1.00 73.11 H new ATOM 0 HA PHE A 50 0.954 -15.518 -11.006 1.00 11.32 H new ATOM 0 HB2 PHE A 50 2.827 -13.752 -10.342 1.00 71.31 H new ATOM 0 HB3 PHE A 50 3.368 -15.027 -9.269 1.00 71.31 H new ATOM 0 HD1 PHE A 50 2.761 -14.156 -12.812 1.00 44.04 H new ATOM 0 HD2 PHE A 50 4.477 -16.973 -10.116 1.00 52.42 H new ATOM 0 HE1 PHE A 50 3.930 -15.234 -14.685 1.00 1.32 H new ATOM 0 HE2 PHE A 50 5.648 -18.052 -11.987 1.00 24.23 H new ATOM 0 HZ PHE A 50 5.382 -17.181 -14.274 1.00 55.11 H new ATOM 220 N HIS A 51 1.334 -16.421 -7.872 1.00 35.11 N ATOM 221 CA HIS A 51 1.299 -17.562 -6.964 1.00 4.24 C ATOM 222 C HIS A 51 -0.131 -17.869 -6.531 1.00 0.14 C ATOM 223 O HIS A 51 -0.372 -18.277 -5.395 1.00 42.23 O ATOM 224 CB HIS A 51 2.169 -17.289 -5.736 1.00 31.21 C ATOM 225 CG HIS A 51 2.749 -18.528 -5.126 1.00 13.05 C ATOM 226 ND1 HIS A 51 3.658 -18.502 -4.089 1.00 14.21 N ATOM 227 CD2 HIS A 51 2.543 -19.835 -5.410 1.00 72.14 C ATOM 228 CE1 HIS A 51 3.987 -19.739 -3.764 1.00 20.13 C ATOM 229 NE2 HIS A 51 3.324 -20.567 -4.551 1.00 31.35 N ATOM 0 H HIS A 51 1.355 -15.513 -7.408 1.00 35.11 H new ATOM 0 HA HIS A 51 1.693 -18.429 -7.494 1.00 4.24 H new ATOM 0 HB2 HIS A 51 2.981 -16.618 -6.018 1.00 31.21 H new ATOM 0 HB3 HIS A 51 1.572 -16.770 -4.986 1.00 31.21 H new ATOM 0 HD2 HIS A 51 1.886 -20.229 -6.171 1.00 72.14 H new ATOM 0 HE1 HIS A 51 4.680 -20.025 -2.987 1.00 20.13 H new ATOM 0 HE2 HIS A 51 3.383 -21.585 -4.525 1.00 31.35 H new ATOM 237 N ASN A 52 -1.076 -17.669 -7.443 1.00 73.02 N ATOM 238 CA ASN A 52 -2.483 -17.923 -7.155 1.00 31.31 C ATOM 239 C ASN A 52 -3.127 -18.745 -8.268 1.00 4.03 C ATOM 240 O ASN A 52 -2.725 -18.661 -9.429 1.00 30.04 O ATOM 241 CB ASN A 52 -3.236 -16.603 -6.980 1.00 31.02 C ATOM 242 CG ASN A 52 -4.736 -16.768 -7.136 1.00 4.52 C ATOM 243 OD1 ASN A 52 -5.312 -16.373 -8.149 1.00 55.51 O ATOM 244 ND2 ASN A 52 -5.374 -17.353 -6.129 1.00 72.04 N ATOM 0 H ASN A 52 -0.893 -17.332 -8.388 1.00 73.02 H new ATOM 0 HA ASN A 52 -2.541 -18.492 -6.227 1.00 31.31 H new ATOM 0 HB2 ASN A 52 -3.019 -16.192 -5.994 1.00 31.02 H new ATOM 0 HB3 ASN A 52 -2.874 -15.882 -7.713 1.00 31.02 H new ATOM 0 HD21 ASN A 52 -6.384 -17.491 -6.176 1.00 72.04 H new ATOM 0 HD22 ASN A 52 -4.855 -17.665 -5.308 1.00 72.04 H new ATOM 251 N LYS A 53 -4.128 -19.539 -7.906 1.00 34.24 N ATOM 252 CA LYS A 53 -4.830 -20.375 -8.872 1.00 73.41 C ATOM 253 C LYS A 53 -6.341 -20.214 -8.736 1.00 1.13 C ATOM 254 O LYS A 53 -6.821 -19.286 -8.084 1.00 4.50 O ATOM 255 CB LYS A 53 -4.444 -21.844 -8.682 1.00 34.00 C ATOM 256 CG LYS A 53 -5.034 -22.471 -7.430 1.00 53.34 C ATOM 257 CD LYS A 53 -3.964 -23.138 -6.583 1.00 42.40 C ATOM 258 CE LYS A 53 -2.970 -22.122 -6.040 1.00 60.21 C ATOM 259 NZ LYS A 53 -1.637 -22.247 -6.693 1.00 54.51 N ATOM 0 H LYS A 53 -4.472 -19.621 -6.949 1.00 34.24 H new ATOM 0 HA LYS A 53 -4.537 -20.055 -9.872 1.00 73.41 H new ATOM 0 HB2 LYS A 53 -4.772 -22.413 -9.552 1.00 34.00 H new ATOM 0 HB3 LYS A 53 -3.358 -21.923 -8.641 1.00 34.00 H new ATOM 0 HG2 LYS A 53 -5.540 -21.705 -6.842 1.00 53.34 H new ATOM 0 HG3 LYS A 53 -5.788 -23.206 -7.711 1.00 53.34 H new ATOM 0 HD2 LYS A 53 -4.433 -23.669 -5.754 1.00 42.40 H new ATOM 0 HD3 LYS A 53 -3.436 -23.882 -7.180 1.00 42.40 H new ATOM 0 HE2 LYS A 53 -3.358 -21.115 -6.196 1.00 60.21 H new ATOM 0 HE3 LYS A 53 -2.862 -22.259 -4.964 1.00 60.21 H new ATOM 0 HZ1 LYS A 53 -0.896 -21.941 -6.031 1.00 54.51 H new ATOM 0 HZ2 LYS A 53 -1.473 -23.238 -6.961 1.00 54.51 H new ATOM 0 HZ3 LYS A 53 -1.610 -21.649 -7.544 1.00 54.51 H new ATOM 273 N THR A 54 -7.087 -21.124 -9.353 1.00 72.35 N ATOM 274 CA THR A 54 -8.543 -21.083 -9.301 1.00 10.04 C ATOM 275 C THR A 54 -9.074 -19.749 -9.814 1.00 32.51 C ATOM 276 O THR A 54 -9.596 -18.941 -9.046 1.00 51.33 O ATOM 277 CB THR A 54 -9.060 -21.311 -7.868 1.00 22.14 C ATOM 278 OG1 THR A 54 -8.512 -22.523 -7.336 1.00 42.42 O ATOM 279 CG2 THR A 54 -10.579 -21.383 -7.845 1.00 72.23 C ATOM 0 H THR A 54 -6.706 -21.900 -9.895 1.00 72.35 H new ATOM 0 HA THR A 54 -8.905 -21.886 -9.943 1.00 10.04 H new ATOM 0 HB THR A 54 -8.743 -20.469 -7.253 1.00 22.14 H new ATOM 0 HG1 THR A 54 -8.844 -22.660 -6.424 1.00 42.42 H new ATOM 0 HG21 THR A 54 -10.920 -21.544 -6.822 1.00 72.23 H new ATOM 0 HG22 THR A 54 -10.993 -20.448 -8.222 1.00 72.23 H new ATOM 0 HG23 THR A 54 -10.914 -22.208 -8.474 1.00 72.23 H new ATOM 287 N PHE A 55 -8.939 -19.526 -11.117 1.00 23.01 N ATOM 288 CA PHE A 55 -9.405 -18.289 -11.733 1.00 71.40 C ATOM 289 C PHE A 55 -10.914 -18.330 -11.959 1.00 44.24 C ATOM 290 O PHE A 55 -11.452 -19.325 -12.443 1.00 50.22 O ATOM 291 CB PHE A 55 -8.685 -18.054 -13.062 1.00 42.52 C ATOM 292 CG PHE A 55 -7.367 -17.349 -12.913 1.00 2.31 C ATOM 293 CD1 PHE A 55 -6.924 -16.466 -13.885 1.00 13.12 C ATOM 294 CD2 PHE A 55 -6.570 -17.569 -11.801 1.00 33.42 C ATOM 295 CE1 PHE A 55 -5.712 -15.815 -13.750 1.00 72.44 C ATOM 296 CE2 PHE A 55 -5.358 -16.921 -11.661 1.00 24.52 C ATOM 297 CZ PHE A 55 -4.927 -16.044 -12.637 1.00 74.42 C ATOM 0 H PHE A 55 -8.511 -20.186 -11.767 1.00 23.01 H new ATOM 0 HA PHE A 55 -9.179 -17.466 -11.055 1.00 71.40 H new ATOM 0 HB2 PHE A 55 -8.521 -19.014 -13.552 1.00 42.52 H new ATOM 0 HB3 PHE A 55 -9.330 -17.468 -13.717 1.00 42.52 H new ATOM 0 HD1 PHE A 55 -7.533 -16.284 -14.758 1.00 13.12 H new ATOM 0 HD2 PHE A 55 -6.900 -18.255 -11.035 1.00 33.42 H new ATOM 0 HE1 PHE A 55 -5.379 -15.128 -14.514 1.00 72.44 H new ATOM 0 HE2 PHE A 55 -4.748 -17.100 -10.788 1.00 24.52 H new ATOM 0 HZ PHE A 55 -3.979 -15.539 -12.530 1.00 74.42 H new ATOM 307 N GLU A 56 -11.589 -17.241 -11.605 1.00 4.22 N ATOM 308 CA GLU A 56 -13.035 -17.153 -11.768 1.00 0.51 C ATOM 309 C GLU A 56 -13.458 -15.727 -12.111 1.00 62.14 C ATOM 310 O GLU A 56 -12.620 -14.833 -12.243 1.00 33.44 O ATOM 311 CB GLU A 56 -13.743 -17.613 -10.492 1.00 54.12 C ATOM 312 CG GLU A 56 -13.404 -19.038 -10.088 1.00 2.42 C ATOM 313 CD GLU A 56 -13.902 -20.063 -11.088 1.00 45.54 C ATOM 314 OE1 GLU A 56 -13.450 -21.225 -11.020 1.00 34.20 O ATOM 315 OE2 GLU A 56 -14.741 -19.703 -11.939 1.00 52.55 O ATOM 0 H GLU A 56 -11.158 -16.408 -11.204 1.00 4.22 H new ATOM 0 HA GLU A 56 -13.323 -17.807 -12.591 1.00 0.51 H new ATOM 0 HB2 GLU A 56 -13.478 -16.940 -9.677 1.00 54.12 H new ATOM 0 HB3 GLU A 56 -14.821 -17.531 -10.635 1.00 54.12 H new ATOM 0 HG2 GLU A 56 -12.323 -19.134 -9.983 1.00 2.42 H new ATOM 0 HG3 GLU A 56 -13.840 -19.248 -9.111 1.00 2.42 H new ATOM 322 N LEU A 57 -14.762 -15.522 -12.256 1.00 73.14 N ATOM 323 CA LEU A 57 -15.298 -14.206 -12.585 1.00 40.33 C ATOM 324 C LEU A 57 -14.544 -13.109 -11.840 1.00 21.10 C ATOM 325 O LEU A 57 -13.860 -13.357 -10.847 1.00 20.13 O ATOM 326 CB LEU A 57 -16.787 -14.139 -12.243 1.00 34.31 C ATOM 327 CG LEU A 57 -17.228 -14.925 -11.007 1.00 44.12 C ATOM 328 CD1 LEU A 57 -18.113 -14.067 -10.117 1.00 1.04 C ATOM 329 CD2 LEU A 57 -17.953 -16.199 -11.416 1.00 15.45 C ATOM 0 H LEU A 57 -15.468 -16.250 -12.151 1.00 73.14 H new ATOM 0 HA LEU A 57 -15.170 -14.047 -13.656 1.00 40.33 H new ATOM 0 HB2 LEU A 57 -17.060 -13.093 -12.100 1.00 34.31 H new ATOM 0 HB3 LEU A 57 -17.353 -14.502 -13.101 1.00 34.31 H new ATOM 0 HG LEU A 57 -16.339 -15.203 -10.440 1.00 44.12 H new ATOM 0 HD11 LEU A 57 -18.417 -14.643 -9.243 1.00 1.04 H new ATOM 0 HD12 LEU A 57 -17.560 -13.185 -9.796 1.00 1.04 H new ATOM 0 HD13 LEU A 57 -18.998 -13.758 -10.673 1.00 1.04 H new ATOM 0 HD21 LEU A 57 -18.259 -16.746 -10.524 1.00 15.45 H new ATOM 0 HD22 LEU A 57 -18.834 -15.943 -12.005 1.00 15.45 H new ATOM 0 HD23 LEU A 57 -17.286 -16.822 -12.012 1.00 15.45 H new ATOM 341 N PRO A 58 -14.672 -11.866 -12.328 1.00 22.24 N ATOM 342 CA PRO A 58 -14.012 -10.706 -11.721 1.00 62.13 C ATOM 343 C PRO A 58 -14.610 -10.342 -10.367 1.00 3.53 C ATOM 344 O PRO A 58 -14.534 -9.192 -9.934 1.00 10.44 O ATOM 345 CB PRO A 58 -14.261 -9.586 -12.735 1.00 32.43 C ATOM 346 CG PRO A 58 -15.500 -9.995 -13.454 1.00 33.14 C ATOM 347 CD PRO A 58 -15.471 -11.498 -13.508 1.00 41.52 C ATOM 0 HA PRO A 58 -12.957 -10.894 -11.524 1.00 62.13 H new ATOM 0 HB2 PRO A 58 -14.390 -8.624 -12.239 1.00 32.43 H new ATOM 0 HB3 PRO A 58 -13.421 -9.480 -13.422 1.00 32.43 H new ATOM 0 HG2 PRO A 58 -16.389 -9.640 -12.932 1.00 33.14 H new ATOM 0 HG3 PRO A 58 -15.528 -9.569 -14.457 1.00 33.14 H new ATOM 0 HD2 PRO A 58 -16.474 -11.921 -13.462 1.00 41.52 H new ATOM 0 HD3 PRO A 58 -15.015 -11.858 -14.430 1.00 41.52 H new ATOM 355 N ARG A 59 -15.203 -11.328 -9.702 1.00 53.43 N ATOM 356 CA ARG A 59 -15.815 -11.110 -8.397 1.00 2.31 C ATOM 357 C ARG A 59 -15.767 -12.381 -7.555 1.00 21.40 C ATOM 358 O ARG A 59 -16.803 -12.939 -7.196 1.00 34.04 O ATOM 359 CB ARG A 59 -17.264 -10.647 -8.560 1.00 21.24 C ATOM 360 CG ARG A 59 -17.407 -9.145 -8.745 1.00 63.55 C ATOM 361 CD ARG A 59 -17.682 -8.788 -10.198 1.00 15.45 C ATOM 362 NE ARG A 59 -19.089 -8.965 -10.547 1.00 72.34 N ATOM 363 CZ ARG A 59 -20.056 -8.151 -10.140 1.00 14.00 C ATOM 364 NH1 ARG A 59 -19.770 -7.108 -9.373 1.00 32.12 N ATOM 365 NH2 ARG A 59 -21.313 -8.379 -10.500 1.00 41.24 N ATOM 0 H ARG A 59 -15.273 -12.286 -10.046 1.00 53.43 H new ATOM 0 HA ARG A 59 -15.249 -10.333 -7.883 1.00 2.31 H new ATOM 0 HB2 ARG A 59 -17.704 -11.154 -9.419 1.00 21.24 H new ATOM 0 HB3 ARG A 59 -17.835 -10.952 -7.683 1.00 21.24 H new ATOM 0 HG2 ARG A 59 -18.219 -8.775 -8.118 1.00 63.55 H new ATOM 0 HG3 ARG A 59 -16.496 -8.648 -8.413 1.00 63.55 H new ATOM 0 HD2 ARG A 59 -17.391 -7.753 -10.379 1.00 15.45 H new ATOM 0 HD3 ARG A 59 -17.066 -9.410 -10.847 1.00 15.45 H new ATOM 0 HE ARG A 59 -19.343 -9.758 -11.136 1.00 72.34 H new ATOM 0 HH11 ARG A 59 -18.805 -6.929 -9.094 1.00 32.12 H new ATOM 0 HH12 ARG A 59 -20.515 -6.484 -9.062 1.00 32.12 H new ATOM 0 HH21 ARG A 59 -21.537 -9.180 -11.090 1.00 41.24 H new ATOM 0 HH22 ARG A 59 -22.055 -7.753 -10.187 1.00 41.24 H new ATOM 379 N ALA A 60 -14.557 -12.834 -7.245 1.00 24.23 N ATOM 380 CA ALA A 60 -14.374 -14.039 -6.444 1.00 44.44 C ATOM 381 C ALA A 60 -12.915 -14.482 -6.445 1.00 64.04 C ATOM 382 O ALA A 60 -12.153 -14.145 -5.539 1.00 1.21 O ATOM 383 CB ALA A 60 -15.267 -15.156 -6.961 1.00 33.41 C ATOM 0 H ALA A 60 -13.689 -12.385 -7.536 1.00 24.23 H new ATOM 0 HA ALA A 60 -14.656 -13.809 -5.416 1.00 44.44 H new ATOM 0 HB1 ALA A 60 -15.120 -16.049 -6.354 1.00 33.41 H new ATOM 0 HB2 ALA A 60 -16.310 -14.845 -6.902 1.00 33.41 H new ATOM 0 HB3 ALA A 60 -15.012 -15.376 -7.998 1.00 33.41 H new ATOM 389 N ARG A 61 -12.532 -15.240 -7.468 1.00 30.02 N ATOM 390 CA ARG A 61 -11.164 -15.731 -7.585 1.00 73.11 C ATOM 391 C ARG A 61 -10.672 -16.291 -6.254 1.00 23.12 C ATOM 392 O ARG A 61 -10.098 -15.569 -5.439 1.00 3.23 O ATOM 393 CB ARG A 61 -10.236 -14.610 -8.054 1.00 4.42 C ATOM 394 CG ARG A 61 -10.658 -13.979 -9.370 1.00 54.14 C ATOM 395 CD ARG A 61 -9.454 -13.572 -10.205 1.00 54.03 C ATOM 396 NE ARG A 61 -9.489 -14.164 -11.540 1.00 5.10 N ATOM 397 CZ ARG A 61 -8.921 -13.608 -12.605 1.00 33.40 C ATOM 398 NH1 ARG A 61 -8.279 -12.454 -12.492 1.00 12.01 N ATOM 399 NH2 ARG A 61 -8.995 -14.208 -13.786 1.00 74.23 N ATOM 0 H ARG A 61 -13.150 -15.527 -8.227 1.00 30.02 H new ATOM 0 HA ARG A 61 -11.154 -16.533 -8.323 1.00 73.11 H new ATOM 0 HB2 ARG A 61 -10.197 -13.837 -7.286 1.00 4.42 H new ATOM 0 HB3 ARG A 61 -9.226 -15.006 -8.158 1.00 4.42 H new ATOM 0 HG2 ARG A 61 -11.271 -14.684 -9.932 1.00 54.14 H new ATOM 0 HG3 ARG A 61 -11.278 -13.104 -9.173 1.00 54.14 H new ATOM 0 HD2 ARG A 61 -9.423 -12.486 -10.291 1.00 54.03 H new ATOM 0 HD3 ARG A 61 -8.540 -13.878 -9.696 1.00 54.03 H new ATOM 0 HE ARG A 61 -9.976 -15.052 -11.661 1.00 5.10 H new ATOM 0 HH11 ARG A 61 -8.220 -11.990 -11.586 1.00 12.01 H new ATOM 0 HH12 ARG A 61 -7.844 -12.030 -13.311 1.00 12.01 H new ATOM 0 HH21 ARG A 61 -9.488 -15.096 -13.877 1.00 74.23 H new ATOM 0 HH22 ARG A 61 -8.559 -13.781 -14.603 1.00 74.23 H new ATOM 413 N VAL A 62 -10.901 -17.583 -6.040 1.00 44.01 N ATOM 414 CA VAL A 62 -10.480 -18.240 -4.809 1.00 21.45 C ATOM 415 C VAL A 62 -8.985 -18.060 -4.572 1.00 43.42 C ATOM 416 O VAL A 62 -8.174 -18.274 -5.472 1.00 25.12 O ATOM 417 CB VAL A 62 -10.806 -19.745 -4.836 1.00 61.51 C ATOM 418 CG1 VAL A 62 -10.514 -20.380 -3.485 1.00 63.10 C ATOM 419 CG2 VAL A 62 -12.256 -19.969 -5.237 1.00 13.22 C ATOM 0 H VAL A 62 -11.376 -18.195 -6.704 1.00 44.01 H new ATOM 0 HA VAL A 62 -11.033 -17.770 -3.996 1.00 21.45 H new ATOM 0 HB VAL A 62 -10.169 -20.223 -5.580 1.00 61.51 H new ATOM 0 HG11 VAL A 62 -10.751 -21.443 -3.524 1.00 63.10 H new ATOM 0 HG12 VAL A 62 -9.459 -20.252 -3.243 1.00 63.10 H new ATOM 0 HG13 VAL A 62 -11.123 -19.901 -2.718 1.00 63.10 H new ATOM 0 HG21 VAL A 62 -12.469 -21.038 -5.251 1.00 13.22 H new ATOM 0 HG22 VAL A 62 -12.912 -19.478 -4.519 1.00 13.22 H new ATOM 0 HG23 VAL A 62 -12.428 -19.552 -6.229 1.00 13.22 H new ATOM 429 N ASN A 63 -8.627 -17.664 -3.355 1.00 13.23 N ATOM 430 CA ASN A 63 -7.229 -17.454 -2.999 1.00 45.13 C ATOM 431 C ASN A 63 -6.439 -18.755 -3.105 1.00 71.20 C ATOM 432 O ASN A 63 -6.983 -19.797 -3.473 1.00 34.05 O ATOM 433 CB ASN A 63 -7.120 -16.892 -1.580 1.00 71.42 C ATOM 434 CG ASN A 63 -7.608 -17.873 -0.531 1.00 70.25 C ATOM 435 OD1 ASN A 63 -8.688 -18.451 -0.660 1.00 43.52 O ATOM 436 ND2 ASN A 63 -6.812 -18.066 0.514 1.00 13.41 N ATOM 0 H ASN A 63 -9.286 -17.482 -2.598 1.00 13.23 H new ATOM 0 HA ASN A 63 -6.806 -16.735 -3.700 1.00 45.13 H new ATOM 0 HB2 ASN A 63 -6.082 -16.631 -1.374 1.00 71.42 H new ATOM 0 HB3 ASN A 63 -7.700 -15.972 -1.511 1.00 71.42 H new ATOM 0 HD21 ASN A 63 -7.087 -18.715 1.251 1.00 13.41 H new ATOM 0 HD22 ASN A 63 -5.926 -17.565 0.579 1.00 13.41 H new ATOM 443 N THR A 64 -5.152 -18.688 -2.780 1.00 22.34 N ATOM 444 CA THR A 64 -4.287 -19.860 -2.838 1.00 42.22 C ATOM 445 C THR A 64 -4.432 -20.714 -1.584 1.00 75.01 C ATOM 446 O THR A 64 -4.663 -21.921 -1.666 1.00 5.12 O ATOM 447 CB THR A 64 -2.809 -19.459 -3.004 1.00 22.02 C ATOM 448 OG1 THR A 64 -1.990 -20.631 -3.090 1.00 12.32 O ATOM 449 CG2 THR A 64 -2.348 -18.597 -1.838 1.00 50.33 C ATOM 0 H THR A 64 -4.685 -17.834 -2.474 1.00 22.34 H new ATOM 0 HA THR A 64 -4.599 -20.440 -3.707 1.00 42.22 H new ATOM 0 HB THR A 64 -2.713 -18.881 -3.923 1.00 22.02 H new ATOM 0 HG1 THR A 64 -1.052 -20.368 -3.197 1.00 12.32 H new ATOM 0 HG21 THR A 64 -1.301 -18.326 -1.977 1.00 50.33 H new ATOM 0 HG22 THR A 64 -2.954 -17.692 -1.793 1.00 50.33 H new ATOM 0 HG23 THR A 64 -2.458 -19.154 -0.908 1.00 50.33 H new