USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 206 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 20 ASN : amide:sc= -0.116 X(o=0.97,f=1.1) USER MOD Set 1.2: A 21 ASN : amide:sc= 1.09 K(o=0.97,f=-0.03) USER MOD Single : A 1 GLY N :NH3+ 175:sc= 0 (180deg=-0.0269) USER MOD Single : A 3 ASN : amide:sc= -0.0373 X(o=-0.037,f=-0.44) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HIS : no HE2:sc= 0.254 K(o=0.25,f=-1.1) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS :FLIP no HD1:sc= -0.101 F(o=-0.65,f=-0.1) USER MOD Single : A 24 GLN : amide:sc= -0.708 K(o=-0.71,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.542 0.321 0.047 1.00 34.43 N ATOM 2 CA GLY A 1 2.237 0.229 -1.223 1.00 71.12 C ATOM 3 C GLY A 1 1.867 -1.020 -1.998 1.00 32.53 C ATOM 4 O GLY A 1 2.730 -1.676 -2.582 1.00 62.41 O ATOM 0 H1 GLY A 1 1.891 1.146 0.575 1.00 34.43 H new ATOM 0 H2 GLY A 1 0.521 0.425 -0.123 1.00 34.43 H new ATOM 0 H3 GLY A 1 1.714 -0.542 0.600 1.00 34.43 H new ATOM 0 HA2 GLY A 1 2.006 1.108 -1.825 1.00 71.12 H new ATOM 0 HA3 GLY A 1 3.313 0.238 -1.046 1.00 71.12 H new ATOM 8 N LEU A 2 0.581 -1.353 -2.002 1.00 14.41 N ATOM 9 CA LEU A 2 0.098 -2.533 -2.709 1.00 74.44 C ATOM 10 C LEU A 2 0.119 -2.311 -4.218 1.00 54.22 C ATOM 11 O LEU A 2 -0.613 -1.472 -4.742 1.00 11.11 O ATOM 12 CB LEU A 2 -1.321 -2.881 -2.253 1.00 44.13 C ATOM 13 CG LEU A 2 -1.887 -4.204 -2.770 1.00 43.14 C ATOM 14 CD1 LEU A 2 -0.922 -5.345 -2.486 1.00 12.33 C ATOM 15 CD2 LEU A 2 -3.246 -4.483 -2.145 1.00 24.20 C ATOM 0 H LEU A 2 -0.146 -0.822 -1.523 1.00 14.41 H new ATOM 0 HA LEU A 2 0.763 -3.364 -2.473 1.00 74.44 H new ATOM 0 HB2 LEU A 2 -1.336 -2.904 -1.163 1.00 44.13 H new ATOM 0 HB3 LEU A 2 -1.988 -2.077 -2.564 1.00 44.13 H new ATOM 0 HG LEU A 2 -2.016 -4.125 -3.850 1.00 43.14 H new ATOM 0 HD11 LEU A 2 -1.342 -6.278 -2.861 1.00 12.33 H new ATOM 0 HD12 LEU A 2 0.029 -5.149 -2.982 1.00 12.33 H new ATOM 0 HD13 LEU A 2 -0.760 -5.426 -1.411 1.00 12.33 H new ATOM 0 HD21 LEU A 2 -3.634 -5.428 -2.524 1.00 24.20 H new ATOM 0 HD22 LEU A 2 -3.143 -4.542 -1.061 1.00 24.20 H new ATOM 0 HD23 LEU A 2 -3.936 -3.679 -2.401 1.00 24.20 H new ATOM 27 N ASN A 3 0.961 -3.070 -4.911 1.00 41.25 N ATOM 28 CA ASN A 3 1.076 -2.956 -6.361 1.00 22.51 C ATOM 29 C ASN A 3 -0.295 -3.049 -7.024 1.00 44.53 C ATOM 30 O ASN A 3 -0.579 -2.336 -7.986 1.00 51.41 O ATOM 31 CB ASN A 3 1.994 -4.052 -6.908 1.00 3.54 C ATOM 32 CG ASN A 3 2.381 -3.813 -8.354 1.00 43.43 C ATOM 33 OD1 ASN A 3 1.721 -4.298 -9.273 1.00 41.33 O ATOM 34 ND2 ASN A 3 3.457 -3.062 -8.563 1.00 14.22 N ATOM 0 H ASN A 3 1.574 -3.770 -4.493 1.00 41.25 H new ATOM 0 HA ASN A 3 1.506 -1.981 -6.591 1.00 22.51 H new ATOM 0 HB2 ASN A 3 2.895 -4.105 -6.298 1.00 3.54 H new ATOM 0 HB3 ASN A 3 1.494 -5.017 -6.823 1.00 3.54 H new ATOM 0 HD21 ASN A 3 3.766 -2.867 -9.515 1.00 14.22 H new ATOM 0 HD22 ASN A 3 3.974 -2.680 -7.771 1.00 14.22 H new ATOM 41 N ALA A 4 -1.140 -3.931 -6.503 1.00 32.23 N ATOM 42 CA ALA A 4 -2.482 -4.115 -7.042 1.00 42.12 C ATOM 43 C ALA A 4 -3.307 -2.840 -6.906 1.00 75.01 C ATOM 44 O ALA A 4 -3.982 -2.421 -7.848 1.00 31.50 O ATOM 45 CB ALA A 4 -3.178 -5.274 -6.343 1.00 44.44 C ATOM 0 H ALA A 4 -0.919 -4.530 -5.708 1.00 32.23 H new ATOM 0 HA ALA A 4 -2.392 -4.347 -8.103 1.00 42.12 H new ATOM 0 HB1 ALA A 4 -4.179 -5.400 -6.756 1.00 44.44 H new ATOM 0 HB2 ALA A 4 -2.605 -6.188 -6.496 1.00 44.44 H new ATOM 0 HB3 ALA A 4 -3.249 -5.065 -5.276 1.00 44.44 H new ATOM 51 N LEU A 5 -3.251 -2.227 -5.729 1.00 43.11 N ATOM 52 CA LEU A 5 -3.994 -0.999 -5.469 1.00 53.14 C ATOM 53 C LEU A 5 -3.523 0.127 -6.385 1.00 34.33 C ATOM 54 O LEU A 5 -4.330 0.899 -6.903 1.00 11.11 O ATOM 55 CB LEU A 5 -3.835 -0.582 -4.006 1.00 65.42 C ATOM 56 CG LEU A 5 -4.649 -1.381 -2.988 1.00 71.32 C ATOM 57 CD1 LEU A 5 -4.197 -1.059 -1.572 1.00 75.12 C ATOM 58 CD2 LEU A 5 -6.135 -1.098 -3.154 1.00 10.45 C ATOM 0 H LEU A 5 -2.698 -2.560 -4.939 1.00 43.11 H new ATOM 0 HA LEU A 5 -5.047 -1.192 -5.672 1.00 53.14 H new ATOM 0 HB2 LEU A 5 -2.781 -0.659 -3.740 1.00 65.42 H new ATOM 0 HB3 LEU A 5 -4.110 0.469 -3.917 1.00 65.42 H new ATOM 0 HG LEU A 5 -4.480 -2.443 -3.168 1.00 71.32 H new ATOM 0 HD11 LEU A 5 -4.788 -1.637 -0.861 1.00 75.12 H new ATOM 0 HD12 LEU A 5 -3.143 -1.314 -1.460 1.00 75.12 H new ATOM 0 HD13 LEU A 5 -4.336 0.005 -1.379 1.00 75.12 H new ATOM 0 HD21 LEU A 5 -6.699 -1.675 -2.421 1.00 10.45 H new ATOM 0 HD22 LEU A 5 -6.322 -0.035 -3.001 1.00 10.45 H new ATOM 0 HD23 LEU A 5 -6.449 -1.381 -4.159 1.00 10.45 H new ATOM 70 N LYS A 6 -2.212 0.213 -6.581 1.00 71.25 N ATOM 71 CA LYS A 6 -1.632 1.241 -7.437 1.00 53.21 C ATOM 72 C LYS A 6 -1.844 0.906 -8.910 1.00 45.12 C ATOM 73 O LYS A 6 -1.822 1.789 -9.768 1.00 5.11 O ATOM 74 CB LYS A 6 -0.137 1.392 -7.147 1.00 33.02 C ATOM 75 CG LYS A 6 0.177 1.617 -5.678 1.00 24.31 C ATOM 76 CD LYS A 6 -0.565 2.822 -5.127 1.00 13.24 C ATOM 77 CE LYS A 6 -0.160 4.102 -5.842 1.00 22.20 C ATOM 78 NZ LYS A 6 -0.413 5.308 -5.007 1.00 0.33 N ATOM 0 H LYS A 6 -1.530 -0.417 -6.158 1.00 71.25 H new ATOM 0 HA LYS A 6 -2.134 2.184 -7.221 1.00 53.21 H new ATOM 0 HB2 LYS A 6 0.383 0.497 -7.488 1.00 33.02 H new ATOM 0 HB3 LYS A 6 0.254 2.228 -7.726 1.00 33.02 H new ATOM 0 HG2 LYS A 6 -0.095 0.729 -5.107 1.00 24.31 H new ATOM 0 HG3 LYS A 6 1.250 1.761 -5.552 1.00 24.31 H new ATOM 0 HD2 LYS A 6 -1.639 2.669 -5.233 1.00 13.24 H new ATOM 0 HD3 LYS A 6 -0.361 2.920 -4.061 1.00 13.24 H new ATOM 0 HE2 LYS A 6 0.898 4.055 -6.100 1.00 22.20 H new ATOM 0 HE3 LYS A 6 -0.713 4.186 -6.778 1.00 22.20 H new ATOM 0 HZ1 LYS A 6 -0.124 6.159 -5.530 1.00 0.33 H new ATOM 0 HZ2 LYS A 6 -1.427 5.368 -4.782 1.00 0.33 H new ATOM 0 HZ3 LYS A 6 0.134 5.241 -4.125 1.00 0.33 H new ATOM 92 N LYS A 7 -2.050 -0.375 -9.197 1.00 44.32 N ATOM 93 CA LYS A 7 -2.268 -0.827 -10.566 1.00 20.10 C ATOM 94 C LYS A 7 -3.716 -0.602 -10.989 1.00 50.41 C ATOM 95 O LYS A 7 -3.998 -0.343 -12.159 1.00 53.21 O ATOM 96 CB LYS A 7 -1.912 -2.310 -10.698 1.00 1.40 C ATOM 97 CG LYS A 7 -0.434 -2.561 -10.945 1.00 55.44 C ATOM 98 CD LYS A 7 -0.050 -2.253 -12.383 1.00 4.02 C ATOM 99 CE LYS A 7 0.570 -0.870 -12.510 1.00 42.21 C ATOM 100 NZ LYS A 7 1.618 -0.827 -13.568 1.00 13.44 N ATOM 0 H LYS A 7 -2.071 -1.119 -8.499 1.00 44.32 H new ATOM 0 HA LYS A 7 -1.621 -0.244 -11.222 1.00 20.10 H new ATOM 0 HB2 LYS A 7 -2.213 -2.830 -9.788 1.00 1.40 H new ATOM 0 HB3 LYS A 7 -2.487 -2.742 -11.517 1.00 1.40 H new ATOM 0 HG2 LYS A 7 0.159 -1.945 -10.269 1.00 55.44 H new ATOM 0 HG3 LYS A 7 -0.198 -3.601 -10.719 1.00 55.44 H new ATOM 0 HD2 LYS A 7 0.655 -3.003 -12.741 1.00 4.02 H new ATOM 0 HD3 LYS A 7 -0.933 -2.317 -13.018 1.00 4.02 H new ATOM 0 HE2 LYS A 7 -0.209 -0.143 -12.740 1.00 42.21 H new ATOM 0 HE3 LYS A 7 1.006 -0.578 -11.555 1.00 42.21 H new ATOM 0 HZ1 LYS A 7 2.016 0.132 -13.623 1.00 13.44 H new ATOM 0 HZ2 LYS A 7 2.374 -1.503 -13.336 1.00 13.44 H new ATOM 0 HZ3 LYS A 7 1.197 -1.080 -14.484 1.00 13.44 H new ATOM 114 N VAL A 8 -4.630 -0.700 -10.029 1.00 75.14 N ATOM 115 CA VAL A 8 -6.049 -0.504 -10.302 1.00 73.22 C ATOM 116 C VAL A 8 -6.465 0.939 -10.041 1.00 40.11 C ATOM 117 O VAL A 8 -7.462 1.417 -10.582 1.00 75.21 O ATOM 118 CB VAL A 8 -6.920 -1.441 -9.444 1.00 74.14 C ATOM 119 CG1 VAL A 8 -6.665 -2.894 -9.813 1.00 72.54 C ATOM 120 CG2 VAL A 8 -6.659 -1.204 -7.965 1.00 21.44 C ATOM 0 H VAL A 8 -4.413 -0.914 -9.055 1.00 75.14 H new ATOM 0 HA VAL A 8 -6.204 -0.739 -11.355 1.00 73.22 H new ATOM 0 HB VAL A 8 -7.968 -1.219 -9.645 1.00 74.14 H new ATOM 0 HG11 VAL A 8 -7.289 -3.541 -9.196 1.00 72.54 H new ATOM 0 HG12 VAL A 8 -6.907 -3.050 -10.864 1.00 72.54 H new ATOM 0 HG13 VAL A 8 -5.615 -3.134 -9.643 1.00 72.54 H new ATOM 0 HG21 VAL A 8 -7.283 -1.874 -7.373 1.00 21.44 H new ATOM 0 HG22 VAL A 8 -5.609 -1.397 -7.745 1.00 21.44 H new ATOM 0 HG23 VAL A 8 -6.898 -0.170 -7.714 1.00 21.44 H new ATOM 130 N PHE A 9 -5.693 1.630 -9.209 1.00 32.15 N ATOM 131 CA PHE A 9 -5.981 3.020 -8.875 1.00 33.14 C ATOM 132 C PHE A 9 -5.993 3.889 -10.129 1.00 13.24 C ATOM 133 O PHE A 9 -6.953 4.617 -10.382 1.00 1.03 O ATOM 134 CB PHE A 9 -4.947 3.553 -7.881 1.00 20.31 C ATOM 135 CG PHE A 9 -5.040 5.035 -7.655 1.00 75.32 C ATOM 136 CD1 PHE A 9 -4.331 5.917 -8.454 1.00 63.40 C ATOM 137 CD2 PHE A 9 -5.838 5.546 -6.644 1.00 23.22 C ATOM 138 CE1 PHE A 9 -4.415 7.281 -8.249 1.00 42.03 C ATOM 139 CE2 PHE A 9 -5.926 6.909 -6.435 1.00 11.14 C ATOM 140 CZ PHE A 9 -5.213 7.778 -7.237 1.00 62.35 C ATOM 0 H PHE A 9 -4.863 1.250 -8.754 1.00 32.15 H new ATOM 0 HA PHE A 9 -6.969 3.060 -8.417 1.00 33.14 H new ATOM 0 HB2 PHE A 9 -5.073 3.040 -6.928 1.00 20.31 H new ATOM 0 HB3 PHE A 9 -3.948 3.311 -8.244 1.00 20.31 H new ATOM 0 HD1 PHE A 9 -3.705 5.534 -9.247 1.00 63.40 H new ATOM 0 HD2 PHE A 9 -6.397 4.872 -6.013 1.00 23.22 H new ATOM 0 HE1 PHE A 9 -3.857 7.958 -8.879 1.00 42.03 H new ATOM 0 HE2 PHE A 9 -6.552 7.295 -5.644 1.00 11.14 H new ATOM 0 HZ PHE A 9 -5.279 8.843 -7.073 1.00 62.35 H new ATOM 150 N GLN A 10 -4.920 3.807 -10.908 1.00 53.25 N ATOM 151 CA GLN A 10 -4.807 4.587 -12.135 1.00 43.32 C ATOM 152 C GLN A 10 -6.039 4.401 -13.015 1.00 3.03 C ATOM 153 O GLN A 10 -6.762 5.349 -13.321 1.00 44.24 O ATOM 154 CB GLN A 10 -3.549 4.184 -12.907 1.00 20.34 C ATOM 155 CG GLN A 10 -2.389 5.150 -12.728 1.00 13.12 C ATOM 156 CD GLN A 10 -1.239 4.862 -13.672 1.00 42.31 C ATOM 157 OE1 GLN A 10 -1.169 5.415 -14.770 1.00 62.13 O ATOM 158 NE2 GLN A 10 -0.328 3.993 -13.249 1.00 13.42 N ATOM 0 H GLN A 10 -4.117 3.209 -10.712 1.00 53.25 H new ATOM 0 HA GLN A 10 -4.735 5.639 -11.860 1.00 43.32 H new ATOM 0 HB2 GLN A 10 -3.237 3.191 -12.584 1.00 20.34 H new ATOM 0 HB3 GLN A 10 -3.791 4.113 -13.967 1.00 20.34 H new ATOM 0 HG2 GLN A 10 -2.741 6.169 -12.891 1.00 13.12 H new ATOM 0 HG3 GLN A 10 -2.032 5.096 -11.700 1.00 13.12 H new ATOM 0 HE21 GLN A 10 -0.425 3.558 -12.332 1.00 13.42 H new ATOM 0 HE22 GLN A 10 0.469 3.761 -13.842 1.00 13.42 H new ATOM 167 N PRO A 11 -6.285 3.150 -13.431 1.00 51.25 N ATOM 168 CA PRO A 11 -7.430 2.810 -14.282 1.00 1.23 C ATOM 169 C PRO A 11 -8.758 2.930 -13.541 1.00 64.24 C ATOM 170 O PRO A 11 -8.787 3.210 -12.343 1.00 33.24 O ATOM 171 CB PRO A 11 -7.163 1.354 -14.670 1.00 33.32 C ATOM 172 CG PRO A 11 -6.311 0.819 -13.571 1.00 72.21 C ATOM 173 CD PRO A 11 -5.466 1.971 -13.104 1.00 44.34 C ATOM 0 HA PRO A 11 -7.519 3.483 -15.135 1.00 1.23 H new ATOM 0 HB2 PRO A 11 -8.092 0.792 -14.760 1.00 33.32 H new ATOM 0 HB3 PRO A 11 -6.656 1.287 -15.632 1.00 33.32 H new ATOM 0 HG2 PRO A 11 -6.923 0.429 -12.758 1.00 72.21 H new ATOM 0 HG3 PRO A 11 -5.689 -0.003 -13.925 1.00 72.21 H new ATOM 0 HD2 PRO A 11 -5.258 1.910 -12.036 1.00 44.34 H new ATOM 0 HD3 PRO A 11 -4.503 1.996 -13.615 1.00 44.34 H new ATOM 181 N ILE A 12 -9.853 2.716 -14.262 1.00 70.32 N ATOM 182 CA ILE A 12 -11.183 2.798 -13.672 1.00 53.23 C ATOM 183 C ILE A 12 -11.588 1.471 -13.040 1.00 25.30 C ATOM 184 O ILE A 12 -12.732 1.293 -12.621 1.00 41.10 O ATOM 185 CB ILE A 12 -12.240 3.198 -14.719 1.00 63.13 C ATOM 186 CG1 ILE A 12 -11.690 4.291 -15.638 1.00 54.03 C ATOM 187 CG2 ILE A 12 -13.514 3.666 -14.033 1.00 55.15 C ATOM 188 CD1 ILE A 12 -11.254 5.537 -14.901 1.00 3.42 C ATOM 0 H ILE A 12 -9.845 2.485 -15.255 1.00 70.32 H new ATOM 0 HA ILE A 12 -11.138 3.566 -12.900 1.00 53.23 H new ATOM 0 HB ILE A 12 -12.478 2.325 -15.326 1.00 63.13 H new ATOM 0 HG12 ILE A 12 -10.842 3.893 -16.195 1.00 54.03 H new ATOM 0 HG13 ILE A 12 -12.454 4.559 -16.368 1.00 54.03 H new ATOM 0 HG21 ILE A 12 -14.251 3.945 -14.786 1.00 55.15 H new ATOM 0 HG22 ILE A 12 -13.912 2.860 -13.416 1.00 55.15 H new ATOM 0 HG23 ILE A 12 -13.293 4.529 -13.404 1.00 55.15 H new ATOM 0 HD11 ILE A 12 -10.875 6.268 -15.615 1.00 3.42 H new ATOM 0 HD12 ILE A 12 -12.104 5.959 -14.365 1.00 3.42 H new ATOM 0 HD13 ILE A 12 -10.468 5.283 -14.190 1.00 3.42 H new ATOM 200 N HIS A 13 -10.640 0.541 -12.972 1.00 71.24 N ATOM 201 CA HIS A 13 -10.897 -0.771 -12.388 1.00 45.13 C ATOM 202 C HIS A 13 -11.459 -0.636 -10.976 1.00 70.45 C ATOM 203 O HIS A 13 -12.340 -1.396 -10.575 1.00 23.12 O ATOM 204 CB HIS A 13 -9.612 -1.600 -12.361 1.00 75.54 C ATOM 205 CG HIS A 13 -9.851 -3.077 -12.441 1.00 54.23 C ATOM 206 ND1 HIS A 13 -10.998 -3.680 -11.970 1.00 31.32 N ATOM 207 CD2 HIS A 13 -9.084 -4.072 -12.944 1.00 24.04 C ATOM 208 CE1 HIS A 13 -10.925 -4.983 -12.177 1.00 4.10 C ATOM 209 NE2 HIS A 13 -9.773 -5.247 -12.767 1.00 43.41 N ATOM 0 H HIS A 13 -9.688 0.672 -13.314 1.00 71.24 H new ATOM 0 HA HIS A 13 -11.636 -1.279 -13.007 1.00 45.13 H new ATOM 0 HB2 HIS A 13 -8.976 -1.297 -13.193 1.00 75.54 H new ATOM 0 HB3 HIS A 13 -9.065 -1.378 -11.445 1.00 75.54 H new ATOM 0 HD1 HIS A 13 -11.781 -3.196 -11.530 1.00 31.32 H new ATOM 0 HD2 HIS A 13 -8.111 -3.963 -13.400 1.00 24.04 H new ATOM 0 HE1 HIS A 13 -11.679 -5.709 -11.909 1.00 4.10 H new ATOM 217 N GLU A 14 -10.943 0.335 -10.229 1.00 73.51 N ATOM 218 CA GLU A 14 -11.394 0.566 -8.862 1.00 2.33 C ATOM 219 C GLU A 14 -12.906 0.766 -8.814 1.00 1.43 C ATOM 220 O GLU A 14 -13.619 0.028 -8.135 1.00 71.45 O ATOM 221 CB GLU A 14 -10.688 1.787 -8.269 1.00 3.25 C ATOM 222 CG GLU A 14 -9.173 1.669 -8.258 1.00 61.03 C ATOM 223 CD GLU A 14 -8.577 1.926 -6.888 1.00 2.01 C ATOM 224 OE1 GLU A 14 -8.816 3.018 -6.332 1.00 20.04 O ATOM 225 OE2 GLU A 14 -7.871 1.034 -6.372 1.00 11.11 O ATOM 0 H GLU A 14 -10.214 0.973 -10.547 1.00 73.51 H new ATOM 0 HA GLU A 14 -11.143 -0.314 -8.270 1.00 2.33 H new ATOM 0 HB2 GLU A 14 -10.971 2.672 -8.839 1.00 3.25 H new ATOM 0 HB3 GLU A 14 -11.039 1.939 -7.249 1.00 3.25 H new ATOM 0 HG2 GLU A 14 -8.888 0.672 -8.593 1.00 61.03 H new ATOM 0 HG3 GLU A 14 -8.752 2.377 -8.972 1.00 61.03 H new ATOM 232 N ALA A 15 -13.387 1.771 -9.538 1.00 52.22 N ATOM 233 CA ALA A 15 -14.814 2.068 -9.580 1.00 4.31 C ATOM 234 C ALA A 15 -15.604 0.889 -10.135 1.00 70.54 C ATOM 235 O ALA A 15 -16.714 0.606 -9.684 1.00 73.21 O ATOM 236 CB ALA A 15 -15.069 3.316 -10.413 1.00 23.05 C ATOM 0 H ALA A 15 -12.810 2.393 -10.104 1.00 52.22 H new ATOM 0 HA ALA A 15 -15.152 2.250 -8.560 1.00 4.31 H new ATOM 0 HB1 ALA A 15 -16.138 3.526 -10.436 1.00 23.05 H new ATOM 0 HB2 ALA A 15 -14.542 4.162 -9.971 1.00 23.05 H new ATOM 0 HB3 ALA A 15 -14.709 3.155 -11.429 1.00 23.05 H new ATOM 242 N ILE A 16 -15.026 0.204 -11.117 1.00 4.43 N ATOM 243 CA ILE A 16 -15.677 -0.945 -11.733 1.00 2.11 C ATOM 244 C ILE A 16 -15.929 -2.048 -10.710 1.00 40.42 C ATOM 245 O ILE A 16 -17.073 -2.329 -10.353 1.00 72.35 O ATOM 246 CB ILE A 16 -14.835 -1.516 -12.889 1.00 51.34 C ATOM 247 CG1 ILE A 16 -14.710 -0.486 -14.015 1.00 33.53 C ATOM 248 CG2 ILE A 16 -15.454 -2.804 -13.409 1.00 73.53 C ATOM 249 CD1 ILE A 16 -13.482 -0.679 -14.876 1.00 41.12 C ATOM 0 H ILE A 16 -14.108 0.425 -11.503 1.00 4.43 H new ATOM 0 HA ILE A 16 -16.630 -0.593 -12.127 1.00 2.11 H new ATOM 0 HB ILE A 16 -13.836 -1.741 -12.515 1.00 51.34 H new ATOM 0 HG12 ILE A 16 -15.598 -0.539 -14.645 1.00 33.53 H new ATOM 0 HG13 ILE A 16 -14.686 0.514 -13.581 1.00 33.53 H new ATOM 0 HG21 ILE A 16 -14.847 -3.195 -14.226 1.00 73.53 H new ATOM 0 HG22 ILE A 16 -15.496 -3.538 -12.604 1.00 73.53 H new ATOM 0 HG23 ILE A 16 -16.463 -2.603 -13.770 1.00 73.53 H new ATOM 0 HD11 ILE A 16 -13.458 0.085 -15.653 1.00 41.12 H new ATOM 0 HD12 ILE A 16 -12.588 -0.596 -14.258 1.00 41.12 H new ATOM 0 HD13 ILE A 16 -13.513 -1.665 -15.339 1.00 41.12 H new ATOM 261 N LYS A 17 -14.852 -2.668 -10.240 1.00 34.12 N ATOM 262 CA LYS A 17 -14.955 -3.738 -9.255 1.00 23.50 C ATOM 263 C LYS A 17 -15.737 -3.277 -8.030 1.00 34.44 C ATOM 264 O LYS A 17 -16.449 -4.064 -7.403 1.00 10.51 O ATOM 265 CB LYS A 17 -13.560 -4.208 -8.835 1.00 70.43 C ATOM 266 CG LYS A 17 -12.826 -3.218 -7.948 1.00 31.23 C ATOM 267 CD LYS A 17 -13.046 -3.520 -6.475 1.00 13.11 C ATOM 268 CE LYS A 17 -13.002 -2.253 -5.634 1.00 23.53 C ATOM 269 NZ LYS A 17 -11.610 -1.757 -5.452 1.00 44.34 N ATOM 0 H LYS A 17 -13.898 -2.448 -10.525 1.00 34.12 H new ATOM 0 HA LYS A 17 -15.490 -4.570 -9.714 1.00 23.50 H new ATOM 0 HB2 LYS A 17 -13.649 -5.158 -8.308 1.00 70.43 H new ATOM 0 HB3 LYS A 17 -12.964 -4.394 -9.729 1.00 70.43 H new ATOM 0 HG2 LYS A 17 -11.760 -3.249 -8.171 1.00 31.23 H new ATOM 0 HG3 LYS A 17 -13.169 -2.207 -8.168 1.00 31.23 H new ATOM 0 HD2 LYS A 17 -14.010 -4.012 -6.343 1.00 13.11 H new ATOM 0 HD3 LYS A 17 -12.282 -4.216 -6.127 1.00 13.11 H new ATOM 0 HE2 LYS A 17 -13.604 -1.479 -6.111 1.00 23.53 H new ATOM 0 HE3 LYS A 17 -13.448 -2.448 -4.659 1.00 23.53 H new ATOM 0 HZ1 LYS A 17 -11.622 -0.893 -4.874 1.00 44.34 H new ATOM 0 HZ2 LYS A 17 -11.042 -2.485 -4.974 1.00 44.34 H new ATOM 0 HZ3 LYS A 17 -11.192 -1.546 -6.381 1.00 44.34 H new ATOM 283 N LEU A 18 -15.603 -1.999 -7.694 1.00 23.21 N ATOM 284 CA LEU A 18 -16.299 -1.433 -6.544 1.00 1.31 C ATOM 285 C LEU A 18 -17.811 -1.517 -6.727 1.00 21.53 C ATOM 286 O LEU A 18 -18.484 -2.299 -6.054 1.00 72.14 O ATOM 287 CB LEU A 18 -15.880 0.024 -6.336 1.00 23.44 C ATOM 288 CG LEU A 18 -16.777 0.856 -5.419 1.00 22.45 C ATOM 289 CD1 LEU A 18 -16.949 0.168 -4.073 1.00 73.22 C ATOM 290 CD2 LEU A 18 -16.203 2.253 -5.235 1.00 64.04 C ATOM 0 H LEU A 18 -15.019 -1.335 -8.202 1.00 23.21 H new ATOM 0 HA LEU A 18 -16.025 -2.013 -5.663 1.00 1.31 H new ATOM 0 HB2 LEU A 18 -14.869 0.036 -5.930 1.00 23.44 H new ATOM 0 HB3 LEU A 18 -15.838 0.512 -7.310 1.00 23.44 H new ATOM 0 HG LEU A 18 -17.757 0.946 -5.887 1.00 22.45 H new ATOM 0 HD11 LEU A 18 -17.590 0.775 -3.434 1.00 73.22 H new ATOM 0 HD12 LEU A 18 -17.405 -0.811 -4.220 1.00 73.22 H new ATOM 0 HD13 LEU A 18 -15.975 0.047 -3.599 1.00 73.22 H new ATOM 0 HD21 LEU A 18 -16.855 2.831 -4.580 1.00 64.04 H new ATOM 0 HD22 LEU A 18 -15.211 2.183 -4.790 1.00 64.04 H new ATOM 0 HD23 LEU A 18 -16.132 2.748 -6.204 1.00 64.04 H new ATOM 302 N ILE A 19 -18.337 -0.710 -7.641 1.00 72.13 N ATOM 303 CA ILE A 19 -19.769 -0.697 -7.915 1.00 2.44 C ATOM 304 C ILE A 19 -20.276 -2.093 -8.261 1.00 45.51 C ATOM 305 O ILE A 19 -21.356 -2.496 -7.833 1.00 2.35 O ATOM 306 CB ILE A 19 -20.113 0.263 -9.069 1.00 4.20 C ATOM 307 CG1 ILE A 19 -19.636 1.680 -8.742 1.00 51.02 C ATOM 308 CG2 ILE A 19 -21.610 0.251 -9.340 1.00 3.33 C ATOM 309 CD1 ILE A 19 -19.643 2.610 -9.935 1.00 62.02 C ATOM 0 H ILE A 19 -17.794 -0.056 -8.205 1.00 72.13 H new ATOM 0 HA ILE A 19 -20.261 -0.350 -7.006 1.00 2.44 H new ATOM 0 HB ILE A 19 -19.598 -0.075 -9.969 1.00 4.20 H new ATOM 0 HG12 ILE A 19 -20.272 2.098 -7.962 1.00 51.02 H new ATOM 0 HG13 ILE A 19 -18.626 1.630 -8.336 1.00 51.02 H new ATOM 0 HG21 ILE A 19 -21.837 0.934 -10.158 1.00 3.33 H new ATOM 0 HG22 ILE A 19 -21.922 -0.757 -9.612 1.00 3.33 H new ATOM 0 HG23 ILE A 19 -22.144 0.567 -8.444 1.00 3.33 H new ATOM 0 HD11 ILE A 19 -19.293 3.596 -9.630 1.00 62.02 H new ATOM 0 HD12 ILE A 19 -18.984 2.215 -10.708 1.00 62.02 H new ATOM 0 HD13 ILE A 19 -20.657 2.690 -10.328 1.00 62.02 H new ATOM 321 N ASN A 20 -19.486 -2.826 -9.039 1.00 31.53 N ATOM 322 CA ASN A 20 -19.854 -4.179 -9.442 1.00 50.10 C ATOM 323 C ASN A 20 -20.084 -5.067 -8.223 1.00 3.33 C ATOM 324 O ASN A 20 -21.056 -5.818 -8.164 1.00 13.45 O ATOM 325 CB ASN A 20 -18.764 -4.783 -10.329 1.00 24.31 C ATOM 326 CG ASN A 20 -18.865 -6.294 -10.421 1.00 44.31 C ATOM 327 OD1 ASN A 20 -19.639 -6.828 -11.215 1.00 13.21 O ATOM 328 ND2 ASN A 20 -18.080 -6.990 -9.607 1.00 2.32 N ATOM 0 H ASN A 20 -18.588 -2.507 -9.403 1.00 31.53 H new ATOM 0 HA ASN A 20 -20.784 -4.122 -10.008 1.00 50.10 H new ATOM 0 HB2 ASN A 20 -18.835 -4.355 -11.329 1.00 24.31 H new ATOM 0 HB3 ASN A 20 -17.785 -4.510 -9.934 1.00 24.31 H new ATOM 0 HD21 ASN A 20 -18.104 -8.010 -9.624 1.00 2.32 H new ATOM 0 HD22 ASN A 20 -17.453 -6.505 -8.965 1.00 2.32 H new ATOM 335 N ASN A 21 -19.181 -4.974 -7.252 1.00 10.14 N ATOM 336 CA ASN A 21 -19.285 -5.769 -6.033 1.00 40.51 C ATOM 337 C ASN A 21 -20.235 -5.113 -5.036 1.00 12.04 C ATOM 338 O ASN A 21 -20.649 -5.734 -4.056 1.00 14.20 O ATOM 339 CB ASN A 21 -17.905 -5.948 -5.397 1.00 61.34 C ATOM 340 CG ASN A 21 -17.122 -7.085 -6.026 1.00 51.45 C ATOM 341 OD1 ASN A 21 -17.385 -8.257 -5.759 1.00 30.12 O ATOM 342 ND2 ASN A 21 -16.154 -6.741 -6.868 1.00 21.12 N ATOM 0 H ASN A 21 -18.370 -4.357 -7.285 1.00 10.14 H new ATOM 0 HA ASN A 21 -19.685 -6.747 -6.300 1.00 40.51 H new ATOM 0 HB2 ASN A 21 -17.339 -5.022 -5.497 1.00 61.34 H new ATOM 0 HB3 ASN A 21 -18.021 -6.137 -4.330 1.00 61.34 H new ATOM 0 HD21 ASN A 21 -15.594 -7.462 -7.323 1.00 21.12 H new ATOM 0 HD22 ASN A 21 -15.971 -5.756 -7.060 1.00 21.12 H new ATOM 349 N HIS A 22 -20.578 -3.854 -5.292 1.00 25.41 N ATOM 350 CA HIS A 22 -21.480 -3.114 -4.417 1.00 73.33 C ATOM 351 C HIS A 22 -22.936 -3.380 -4.789 1.00 40.22 C ATOM 352 O HIS A 22 -23.800 -3.489 -3.919 1.00 23.41 O ATOM 353 CB HIS A 22 -21.187 -1.616 -4.496 1.00 44.15 C ATOM 354 CG HIS A 22 -22.239 -0.765 -3.855 1.00 4.33 C ATOM 355 ND1 HIS A 22 -23.462 -0.387 -4.294 1.00 22.53 N flip ATOM 356 CD2 HIS A 22 -22.088 -0.193 -2.609 1.00 62.24 C flip ATOM 357 CE1 HIS A 22 -24.023 0.396 -3.316 1.00 54.01 C flip ATOM 358 NE2 HIS A 22 -23.173 0.497 -2.309 1.00 5.12 N flip ATOM 0 H HIS A 22 -20.245 -3.325 -6.098 1.00 25.41 H new ATOM 0 HA HIS A 22 -21.316 -3.455 -3.395 1.00 73.33 H new ATOM 0 HB2 HIS A 22 -20.228 -1.416 -4.017 1.00 44.15 H new ATOM 0 HB3 HIS A 22 -21.087 -1.329 -5.543 1.00 44.15 H new ATOM 0 HD2 HIS A 22 -21.218 -0.294 -1.977 1.00 62.24 H new ATOM 0 HE1 HIS A 22 -25.000 0.855 -3.362 1.00 54.01 H new ATOM 0 HE2 HIS A 22 -23.329 1.019 -1.447 1.00 5.12 H new ATOM 366 N VAL A 23 -23.201 -3.481 -6.088 1.00 20.31 N ATOM 367 CA VAL A 23 -24.552 -3.734 -6.575 1.00 22.10 C ATOM 368 C VAL A 23 -25.106 -5.036 -6.007 1.00 13.54 C ATOM 369 O VAL A 23 -26.319 -5.243 -5.975 1.00 40.03 O ATOM 370 CB VAL A 23 -24.590 -3.801 -8.113 1.00 53.13 C ATOM 371 CG1 VAL A 23 -25.998 -4.110 -8.599 1.00 71.34 C ATOM 372 CG2 VAL A 23 -24.083 -2.499 -8.716 1.00 35.25 C ATOM 0 H VAL A 23 -22.498 -3.391 -6.822 1.00 20.31 H new ATOM 0 HA VAL A 23 -25.171 -2.902 -6.239 1.00 22.10 H new ATOM 0 HB VAL A 23 -23.933 -4.607 -8.441 1.00 53.13 H new ATOM 0 HG11 VAL A 23 -26.006 -4.153 -9.688 1.00 71.34 H new ATOM 0 HG12 VAL A 23 -26.320 -5.070 -8.195 1.00 71.34 H new ATOM 0 HG13 VAL A 23 -26.679 -3.328 -8.262 1.00 71.34 H new ATOM 0 HG21 VAL A 23 -24.117 -2.564 -9.804 1.00 35.25 H new ATOM 0 HG22 VAL A 23 -24.712 -1.674 -8.382 1.00 35.25 H new ATOM 0 HG23 VAL A 23 -23.056 -2.325 -8.395 1.00 35.25 H new ATOM 382 N GLN A 24 -24.210 -5.908 -5.558 1.00 60.40 N ATOM 383 CA GLN A 24 -24.610 -7.190 -4.991 1.00 35.54 C ATOM 384 C GLN A 24 -25.700 -7.004 -3.939 1.00 64.14 C ATOM 385 O GLN A 24 -26.480 -7.918 -3.670 1.00 22.03 O ATOM 386 CB GLN A 24 -23.403 -7.898 -4.372 1.00 14.53 C ATOM 387 CG GLN A 24 -22.206 -7.984 -5.304 1.00 24.54 C ATOM 388 CD GLN A 24 -22.539 -8.656 -6.621 1.00 41.45 C ATOM 389 OE1 GLN A 24 -23.531 -9.376 -6.731 1.00 34.22 O ATOM 390 NE2 GLN A 24 -21.709 -8.422 -7.632 1.00 13.14 N ATOM 0 H GLN A 24 -23.202 -5.750 -5.576 1.00 60.40 H new ATOM 0 HA GLN A 24 -25.009 -7.806 -5.797 1.00 35.54 H new ATOM 0 HB2 GLN A 24 -23.109 -7.371 -3.464 1.00 14.53 H new ATOM 0 HB3 GLN A 24 -23.696 -8.905 -4.076 1.00 14.53 H new ATOM 0 HG2 GLN A 24 -21.829 -6.980 -5.498 1.00 24.54 H new ATOM 0 HG3 GLN A 24 -21.406 -8.536 -4.811 1.00 24.54 H new ATOM 0 HE21 GLN A 24 -20.898 -7.818 -7.497 1.00 13.14 H new ATOM 0 HE22 GLN A 24 -21.883 -8.846 -8.543 1.00 13.14 H new TER 399 GLN A 24