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= -0.0279 X(o=-0.036,f=-0.51) USER MOD Set 1.2: A 21 ASN :FLIP amide:sc=-0.00829 F(o=-1.3,f=-0.036) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.034) 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 K(o=0,f=-1.2) USER MOD Single : A 13 HIS : no HE2:sc= 0.13 K(o=0.13,f=-0.86) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.128 F(o=-0.99,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.319 0.438 0.102 1.00 64.32 N ATOM 2 CA GLY A 1 1.993 0.315 -1.178 1.00 31.42 C ATOM 3 C GLY A 1 1.581 -0.934 -1.932 1.00 25.42 C ATOM 4 O GLY A 1 2.429 -1.670 -2.440 1.00 2.41 O ATOM 0 H1 GLY A 1 1.634 1.307 0.578 1.00 64.32 H new ATOM 0 H2 GLY A 1 0.291 0.480 -0.050 1.00 64.32 H new ATOM 0 H3 GLY A 1 1.548 -0.385 0.696 1.00 64.32 H new ATOM 0 HA2 GLY A 1 1.773 1.192 -1.787 1.00 31.42 H new ATOM 0 HA3 GLY A 1 3.071 0.300 -1.018 1.00 31.42 H new ATOM 8 N LEU A 2 0.277 -1.177 -2.004 1.00 44.02 N ATOM 9 CA LEU A 2 -0.246 -2.347 -2.701 1.00 25.45 C ATOM 10 C LEU A 2 -0.174 -2.159 -4.212 1.00 42.44 C ATOM 11 O LEU A 2 -0.849 -1.296 -4.773 1.00 30.42 O ATOM 12 CB LEU A 2 -1.691 -2.614 -2.276 1.00 62.14 C ATOM 13 CG LEU A 2 -2.305 -3.924 -2.771 1.00 63.23 C ATOM 14 CD1 LEU A 2 -1.405 -5.100 -2.424 1.00 30.03 C ATOM 15 CD2 LEU A 2 -3.693 -4.119 -2.180 1.00 31.51 C ATOM 0 H LEU A 2 -0.438 -0.580 -1.588 1.00 44.02 H new ATOM 0 HA LEU A 2 0.370 -3.205 -2.432 1.00 25.45 H new ATOM 0 HB2 LEU A 2 -1.736 -2.604 -1.187 1.00 62.14 H new ATOM 0 HB3 LEU A 2 -2.311 -1.789 -2.629 1.00 62.14 H new ATOM 0 HG LEU A 2 -2.398 -3.872 -3.856 1.00 63.23 H new ATOM 0 HD11 LEU A 2 -1.858 -6.024 -2.784 1.00 30.03 H new ATOM 0 HD12 LEU A 2 -0.432 -4.965 -2.896 1.00 30.03 H new ATOM 0 HD13 LEU A 2 -1.279 -5.155 -1.343 1.00 30.03 H new ATOM 0 HD21 LEU A 2 -4.115 -5.056 -2.543 1.00 31.51 H new ATOM 0 HD22 LEU A 2 -3.624 -4.149 -1.093 1.00 31.51 H new ATOM 0 HD23 LEU A 2 -4.336 -3.291 -2.480 1.00 31.51 H new ATOM 27 N ASN A 3 0.648 -2.973 -4.867 1.00 10.21 N ATOM 28 CA ASN A 3 0.807 -2.897 -6.315 1.00 14.53 C ATOM 29 C ASN A 3 -0.549 -2.939 -7.013 1.00 40.34 C ATOM 30 O ASN A 3 -0.788 -2.205 -7.972 1.00 3.42 O ATOM 31 CB ASN A 3 1.686 -4.045 -6.813 1.00 50.04 C ATOM 32 CG ASN A 3 3.159 -3.684 -6.821 1.00 31.22 C ATOM 33 OD1 ASN A 3 3.575 -2.742 -7.495 1.00 23.01 O ATOM 34 ND2 ASN A 3 3.955 -4.435 -6.069 1.00 5.34 N ATOM 0 H ASN A 3 1.214 -3.693 -4.418 1.00 10.21 H new ATOM 0 HA ASN A 3 1.290 -1.949 -6.554 1.00 14.53 H new ATOM 0 HB2 ASN A 3 1.532 -4.918 -6.179 1.00 50.04 H new ATOM 0 HB3 ASN A 3 1.378 -4.324 -7.820 1.00 50.04 H new ATOM 0 HD21 ASN A 3 4.956 -4.241 -6.034 1.00 5.34 H new ATOM 0 HD22 ASN A 3 3.566 -5.206 -5.527 1.00 5.34 H new ATOM 41 N ALA A 4 -1.433 -3.803 -6.526 1.00 12.21 N ATOM 42 CA ALA A 4 -2.765 -3.939 -7.101 1.00 75.03 C ATOM 43 C ALA A 4 -3.532 -2.623 -7.028 1.00 52.03 C ATOM 44 O ALA A 4 -4.148 -2.196 -8.006 1.00 32.40 O ATOM 45 CB ALA A 4 -3.537 -5.042 -6.391 1.00 41.41 C ATOM 0 H ALA A 4 -1.251 -4.420 -5.734 1.00 12.21 H new ATOM 0 HA ALA A 4 -2.654 -4.207 -8.152 1.00 75.03 H new ATOM 0 HB1 ALA A 4 -4.530 -5.132 -6.831 1.00 41.41 H new ATOM 0 HB2 ALA A 4 -3.005 -5.987 -6.500 1.00 41.41 H new ATOM 0 HB3 ALA A 4 -3.630 -4.798 -5.333 1.00 41.41 H new ATOM 51 N LEU A 5 -3.491 -1.984 -5.864 1.00 54.25 N ATOM 52 CA LEU A 5 -4.183 -0.715 -5.664 1.00 34.34 C ATOM 53 C LEU A 5 -3.596 0.373 -6.557 1.00 20.24 C ATOM 54 O LEU A 5 -4.318 1.229 -7.067 1.00 51.51 O ATOM 55 CB LEU A 5 -4.095 -0.290 -4.197 1.00 21.22 C ATOM 56 CG LEU A 5 -4.998 -1.047 -3.223 1.00 34.31 C ATOM 57 CD1 LEU A 5 -4.643 -0.700 -1.785 1.00 71.35 C ATOM 58 CD2 LEU A 5 -6.462 -0.737 -3.502 1.00 62.32 C ATOM 0 H LEU A 5 -2.986 -2.323 -5.045 1.00 54.25 H new ATOM 0 HA LEU A 5 -5.230 -0.854 -5.934 1.00 34.34 H new ATOM 0 HB2 LEU A 5 -3.062 -0.405 -3.868 1.00 21.22 H new ATOM 0 HB3 LEU A 5 -4.334 0.772 -4.132 1.00 21.22 H new ATOM 0 HG LEU A 5 -4.839 -2.116 -3.367 1.00 34.31 H new ATOM 0 HD11 LEU A 5 -5.296 -1.248 -1.106 1.00 71.35 H new ATOM 0 HD12 LEU A 5 -3.606 -0.973 -1.590 1.00 71.35 H new ATOM 0 HD13 LEU A 5 -4.772 0.371 -1.627 1.00 71.35 H new ATOM 0 HD21 LEU A 5 -7.090 -1.284 -2.799 1.00 62.32 H new ATOM 0 HD22 LEU A 5 -6.636 0.333 -3.387 1.00 62.32 H new ATOM 0 HD23 LEU A 5 -6.710 -1.037 -4.520 1.00 62.32 H new ATOM 70 N LYS A 6 -2.281 0.332 -6.743 1.00 10.11 N ATOM 71 CA LYS A 6 -1.595 1.312 -7.577 1.00 73.22 C ATOM 72 C LYS A 6 -1.798 1.003 -9.057 1.00 51.32 C ATOM 73 O LYS A 6 -1.676 1.884 -9.908 1.00 44.43 O ATOM 74 CB LYS A 6 -0.100 1.333 -7.250 1.00 54.51 C ATOM 75 CG LYS A 6 0.255 2.247 -6.090 1.00 21.23 C ATOM 76 CD LYS A 6 -0.263 1.699 -4.770 1.00 50.43 C ATOM 77 CE LYS A 6 0.041 2.644 -3.617 1.00 73.23 C ATOM 78 NZ LYS A 6 -0.888 2.437 -2.472 1.00 0.13 N ATOM 0 H LYS A 6 -1.669 -0.370 -6.327 1.00 10.11 H new ATOM 0 HA LYS A 6 -2.021 2.293 -7.367 1.00 73.22 H new ATOM 0 HB2 LYS A 6 0.227 0.320 -7.017 1.00 54.51 H new ATOM 0 HB3 LYS A 6 0.453 1.650 -8.134 1.00 54.51 H new ATOM 0 HG2 LYS A 6 1.337 2.365 -6.036 1.00 21.23 H new ATOM 0 HG3 LYS A 6 -0.165 3.237 -6.264 1.00 21.23 H new ATOM 0 HD2 LYS A 6 -1.339 1.540 -4.838 1.00 50.43 H new ATOM 0 HD3 LYS A 6 0.191 0.727 -4.575 1.00 50.43 H new ATOM 0 HE2 LYS A 6 1.068 2.492 -3.284 1.00 73.23 H new ATOM 0 HE3 LYS A 6 -0.033 3.675 -3.963 1.00 73.23 H new ATOM 0 HZ1 LYS A 6 -0.649 3.099 -1.707 1.00 0.13 H new ATOM 0 HZ2 LYS A 6 -1.866 2.606 -2.783 1.00 0.13 H new ATOM 0 HZ3 LYS A 6 -0.799 1.461 -2.125 1.00 0.13 H new ATOM 92 N LYS A 7 -2.110 -0.253 -9.358 1.00 15.24 N ATOM 93 CA LYS A 7 -2.334 -0.678 -10.734 1.00 45.14 C ATOM 94 C LYS A 7 -3.785 -0.450 -11.146 1.00 24.32 C ATOM 95 O LYS A 7 -4.083 -0.252 -12.324 1.00 4.23 O ATOM 96 CB LYS A 7 -1.972 -2.156 -10.899 1.00 4.34 C ATOM 97 CG LYS A 7 -0.481 -2.404 -11.050 1.00 43.41 C ATOM 98 CD LYS A 7 0.008 -2.030 -12.439 1.00 44.52 C ATOM 99 CE LYS A 7 1.527 -2.052 -12.520 1.00 61.12 C ATOM 100 NZ LYS A 7 2.042 -3.396 -12.901 1.00 23.40 N ATOM 0 H LYS A 7 -2.214 -0.995 -8.666 1.00 15.24 H new ATOM 0 HA LYS A 7 -1.693 -0.079 -11.381 1.00 45.14 H new ATOM 0 HB2 LYS A 7 -2.338 -2.710 -10.034 1.00 4.34 H new ATOM 0 HB3 LYS A 7 -2.488 -2.552 -11.773 1.00 4.34 H new ATOM 0 HG2 LYS A 7 0.063 -1.825 -10.304 1.00 43.41 H new ATOM 0 HG3 LYS A 7 -0.265 -3.455 -10.858 1.00 43.41 H new ATOM 0 HD2 LYS A 7 -0.406 -2.723 -13.171 1.00 44.52 H new ATOM 0 HD3 LYS A 7 -0.357 -1.036 -12.699 1.00 44.52 H new ATOM 0 HE2 LYS A 7 1.863 -1.314 -13.249 1.00 61.12 H new ATOM 0 HE3 LYS A 7 1.946 -1.762 -11.557 1.00 61.12 H new ATOM 0 HZ1 LYS A 7 3.081 -3.370 -12.946 1.00 23.40 H new ATOM 0 HZ2 LYS A 7 1.743 -4.096 -12.192 1.00 23.40 H new ATOM 0 HZ3 LYS A 7 1.662 -3.662 -13.832 1.00 23.40 H new ATOM 114 N VAL A 8 -4.684 -0.479 -10.167 1.00 41.13 N ATOM 115 CA VAL A 8 -6.104 -0.273 -10.428 1.00 23.14 C ATOM 116 C VAL A 8 -6.495 1.186 -10.220 1.00 23.34 C ATOM 117 O VAL A 8 -7.473 1.665 -10.793 1.00 42.42 O ATOM 118 CB VAL A 8 -6.975 -1.161 -9.520 1.00 32.12 C ATOM 119 CG1 VAL A 8 -6.722 -2.633 -9.810 1.00 1.32 C ATOM 120 CG2 VAL A 8 -6.713 -0.845 -8.055 1.00 44.01 C ATOM 0 H VAL A 8 -4.454 -0.643 -9.187 1.00 41.13 H new ATOM 0 HA VAL A 8 -6.278 -0.548 -11.468 1.00 23.14 H new ATOM 0 HB VAL A 8 -8.023 -0.949 -9.732 1.00 32.12 H new ATOM 0 HG11 VAL A 8 -7.346 -3.245 -9.159 1.00 1.32 H new ATOM 0 HG12 VAL A 8 -6.966 -2.846 -10.851 1.00 1.32 H new ATOM 0 HG13 VAL A 8 -5.672 -2.864 -9.628 1.00 1.32 H new ATOM 0 HG21 VAL A 8 -7.337 -1.482 -7.428 1.00 44.01 H new ATOM 0 HG22 VAL A 8 -5.663 -1.027 -7.826 1.00 44.01 H new ATOM 0 HG23 VAL A 8 -6.951 0.201 -7.860 1.00 44.01 H new ATOM 130 N PHE A 9 -5.724 1.887 -9.396 1.00 3.54 N ATOM 131 CA PHE A 9 -5.989 3.293 -9.111 1.00 34.21 C ATOM 132 C PHE A 9 -5.982 4.118 -10.394 1.00 53.41 C ATOM 133 O PHE A 9 -6.928 4.854 -10.676 1.00 31.33 O ATOM 134 CB PHE A 9 -4.950 3.842 -8.132 1.00 3.21 C ATOM 135 CG PHE A 9 -5.023 5.332 -7.953 1.00 34.44 C ATOM 136 CD1 PHE A 9 -4.287 6.178 -8.765 1.00 64.14 C ATOM 137 CD2 PHE A 9 -5.829 5.885 -6.971 1.00 11.43 C ATOM 138 CE1 PHE A 9 -4.352 7.549 -8.603 1.00 74.03 C ATOM 139 CE2 PHE A 9 -5.899 7.256 -6.804 1.00 72.42 C ATOM 140 CZ PHE A 9 -5.159 8.088 -7.621 1.00 11.44 C ATOM 0 H PHE A 9 -4.911 1.505 -8.914 1.00 3.54 H new ATOM 0 HA PHE A 9 -6.978 3.366 -8.658 1.00 34.21 H new ATOM 0 HB2 PHE A 9 -5.085 3.361 -7.163 1.00 3.21 H new ATOM 0 HB3 PHE A 9 -3.954 3.575 -8.484 1.00 3.21 H new ATOM 0 HD1 PHE A 9 -3.654 5.761 -9.535 1.00 64.14 H new ATOM 0 HD2 PHE A 9 -6.409 5.238 -6.329 1.00 11.43 H new ATOM 0 HE1 PHE A 9 -3.773 8.198 -9.243 1.00 74.03 H new ATOM 0 HE2 PHE A 9 -6.532 7.676 -6.036 1.00 72.42 H new ATOM 0 HZ PHE A 9 -5.212 9.159 -7.492 1.00 11.44 H new ATOM 150 N GLN A 10 -4.908 3.991 -11.167 1.00 35.22 N ATOM 151 CA GLN A 10 -4.777 4.726 -12.419 1.00 75.12 C ATOM 152 C GLN A 10 -6.010 4.532 -13.296 1.00 32.21 C ATOM 153 O GLN A 10 -6.716 5.482 -13.636 1.00 30.50 O ATOM 154 CB GLN A 10 -3.525 4.273 -13.172 1.00 52.41 C ATOM 155 CG GLN A 10 -2.346 5.221 -13.017 1.00 34.41 C ATOM 156 CD GLN A 10 -1.188 4.865 -13.927 1.00 62.54 C ATOM 157 OE1 GLN A 10 -1.282 3.944 -14.740 1.00 22.13 O ATOM 158 NE2 GLN A 10 -0.086 5.594 -13.797 1.00 0.12 N ATOM 0 H GLN A 10 -4.116 3.386 -10.948 1.00 35.22 H new ATOM 0 HA GLN A 10 -4.686 5.786 -12.181 1.00 75.12 H new ATOM 0 HB2 GLN A 10 -3.235 3.284 -12.816 1.00 52.41 H new ATOM 0 HB3 GLN A 10 -3.764 4.173 -14.231 1.00 52.41 H new ATOM 0 HG2 GLN A 10 -2.672 6.239 -13.232 1.00 34.41 H new ATOM 0 HG3 GLN A 10 -2.007 5.207 -11.981 1.00 34.41 H new ATOM 0 HE21 GLN A 10 -0.051 6.348 -13.111 1.00 0.12 H new ATOM 0 HE22 GLN A 10 0.726 5.400 -14.384 1.00 0.12 H new ATOM 167 N PRO A 11 -6.277 3.272 -13.672 1.00 11.20 N ATOM 168 CA PRO A 11 -7.425 2.924 -14.514 1.00 34.10 C ATOM 169 C PRO A 11 -8.753 3.091 -13.782 1.00 63.41 C ATOM 170 O PRO A 11 -8.780 3.399 -12.590 1.00 73.03 O ATOM 171 CB PRO A 11 -7.183 1.451 -14.853 1.00 1.00 C ATOM 172 CG PRO A 11 -6.343 0.938 -13.735 1.00 2.34 C ATOM 173 CD PRO A 11 -5.479 2.091 -13.304 1.00 3.04 C ATOM 0 HA PRO A 11 -7.499 3.570 -15.389 1.00 34.10 H new ATOM 0 HB2 PRO A 11 -8.122 0.902 -14.927 1.00 1.00 H new ATOM 0 HB3 PRO A 11 -6.675 1.344 -15.811 1.00 1.00 H new ATOM 0 HG2 PRO A 11 -6.963 0.585 -12.911 1.00 2.34 H new ATOM 0 HG3 PRO A 11 -5.734 0.094 -14.060 1.00 2.34 H new ATOM 0 HD2 PRO A 11 -5.275 2.062 -12.234 1.00 3.04 H new ATOM 0 HD3 PRO A 11 -4.515 2.083 -13.813 1.00 3.04 H new ATOM 181 N ILE A 12 -9.850 2.884 -14.502 1.00 51.43 N ATOM 182 CA ILE A 12 -11.180 3.011 -13.920 1.00 33.52 C ATOM 183 C ILE A 12 -11.615 1.708 -13.256 1.00 14.51 C ATOM 184 O ILE A 12 -12.762 1.570 -12.829 1.00 20.24 O ATOM 185 CB ILE A 12 -12.224 3.407 -14.981 1.00 32.53 C ATOM 186 CG1 ILE A 12 -11.650 4.468 -15.921 1.00 60.14 C ATOM 187 CG2 ILE A 12 -13.493 3.914 -14.312 1.00 2.21 C ATOM 188 CD1 ILE A 12 -11.200 5.725 -15.211 1.00 2.11 C ATOM 0 H ILE A 12 -9.844 2.628 -15.489 1.00 51.43 H new ATOM 0 HA ILE A 12 -11.122 3.798 -13.168 1.00 33.52 H new ATOM 0 HB ILE A 12 -12.475 2.525 -15.570 1.00 32.53 H new ATOM 0 HG12 ILE A 12 -10.804 4.043 -16.462 1.00 60.14 H new ATOM 0 HG13 ILE A 12 -12.404 4.730 -16.663 1.00 60.14 H new ATOM 0 HG21 ILE A 12 -14.221 4.190 -15.075 1.00 2.21 H new ATOM 0 HG22 ILE A 12 -13.909 3.130 -13.680 1.00 2.21 H new ATOM 0 HG23 ILE A 12 -13.259 4.786 -13.702 1.00 2.21 H new ATOM 0 HD11 ILE A 12 -10.804 6.433 -15.940 1.00 2.11 H new ATOM 0 HD12 ILE A 12 -12.048 6.173 -14.693 1.00 2.11 H new ATOM 0 HD13 ILE A 12 -10.423 5.476 -14.488 1.00 2.11 H new ATOM 200 N HIS A 13 -10.692 0.756 -13.171 1.00 43.31 N ATOM 201 CA HIS A 13 -10.979 -0.535 -12.556 1.00 40.24 C ATOM 202 C HIS A 13 -11.528 -0.354 -11.144 1.00 63.22 C ATOM 203 O HIS A 13 -12.410 -1.095 -10.712 1.00 72.05 O ATOM 204 CB HIS A 13 -9.717 -1.398 -12.519 1.00 53.33 C ATOM 205 CG HIS A 13 -9.996 -2.869 -12.562 1.00 52.30 C ATOM 206 ND1 HIS A 13 -11.212 -3.415 -12.209 1.00 11.35 N ATOM 207 CD2 HIS A 13 -9.208 -3.909 -12.921 1.00 74.02 C ATOM 208 CE1 HIS A 13 -11.159 -4.727 -12.347 1.00 35.52 C ATOM 209 NE2 HIS A 13 -9.954 -5.053 -12.779 1.00 34.05 N ATOM 0 H HIS A 13 -9.739 0.854 -13.520 1.00 43.31 H new ATOM 0 HA HIS A 13 -11.735 -1.037 -13.159 1.00 40.24 H new ATOM 0 HB2 HIS A 13 -9.080 -1.132 -13.363 1.00 53.33 H new ATOM 0 HB3 HIS A 13 -9.157 -1.169 -11.613 1.00 53.33 H new ATOM 0 HD1 HIS A 13 -12.025 -2.888 -11.891 1.00 11.35 H new ATOM 0 HD2 HIS A 13 -8.183 -3.850 -13.257 1.00 74.02 H new ATOM 0 HE1 HIS A 13 -11.964 -5.417 -12.142 1.00 35.52 H new ATOM 217 N GLU A 14 -10.998 0.634 -10.431 1.00 11.54 N ATOM 218 CA GLU A 14 -11.435 0.910 -9.067 1.00 4.11 C ATOM 219 C GLU A 14 -12.945 1.123 -9.011 1.00 63.25 C ATOM 220 O GLU A 14 -13.666 0.361 -8.369 1.00 33.41 O ATOM 221 CB GLU A 14 -10.714 2.143 -8.517 1.00 34.15 C ATOM 222 CG GLU A 14 -9.201 2.006 -8.497 1.00 73.23 C ATOM 223 CD GLU A 14 -8.609 2.267 -7.126 1.00 13.01 C ATOM 224 OE1 GLU A 14 -8.336 3.445 -6.813 1.00 63.21 O ATOM 225 OE2 GLU A 14 -8.419 1.295 -6.366 1.00 73.40 O ATOM 0 H GLU A 14 -10.266 1.256 -10.774 1.00 11.54 H new ATOM 0 HA GLU A 14 -11.185 0.046 -8.451 1.00 4.11 H new ATOM 0 HB2 GLU A 14 -10.984 3.010 -9.120 1.00 34.15 H new ATOM 0 HB3 GLU A 14 -11.066 2.337 -7.504 1.00 34.15 H new ATOM 0 HG2 GLU A 14 -8.927 1.002 -8.822 1.00 73.23 H new ATOM 0 HG3 GLU A 14 -8.767 2.703 -9.214 1.00 73.23 H new ATOM 232 N ALA A 15 -13.415 2.165 -9.689 1.00 61.34 N ATOM 233 CA ALA A 15 -14.838 2.478 -9.719 1.00 72.51 C ATOM 234 C ALA A 15 -15.647 1.303 -10.257 1.00 74.55 C ATOM 235 O ALA A 15 -16.726 0.994 -9.749 1.00 4.54 O ATOM 236 CB ALA A 15 -15.088 3.722 -10.559 1.00 23.43 C ATOM 0 H ALA A 15 -12.831 2.807 -10.225 1.00 61.34 H new ATOM 0 HA ALA A 15 -15.163 2.672 -8.697 1.00 72.51 H new ATOM 0 HB1 ALA A 15 -16.155 3.944 -10.572 1.00 23.43 H new ATOM 0 HB2 ALA A 15 -14.548 4.566 -10.130 1.00 23.43 H new ATOM 0 HB3 ALA A 15 -14.741 3.549 -11.578 1.00 23.43 H new ATOM 242 N ILE A 16 -15.121 0.651 -11.289 1.00 52.00 N ATOM 243 CA ILE A 16 -15.795 -0.490 -11.895 1.00 73.24 C ATOM 244 C ILE A 16 -16.036 -1.594 -10.872 1.00 22.45 C ATOM 245 O ILE A 16 -17.175 -1.870 -10.494 1.00 50.34 O ATOM 246 CB ILE A 16 -14.983 -1.064 -13.071 1.00 71.14 C ATOM 247 CG1 ILE A 16 -14.870 -0.030 -14.194 1.00 22.51 C ATOM 248 CG2 ILE A 16 -15.627 -2.343 -13.585 1.00 65.41 C ATOM 249 CD1 ILE A 16 -13.684 -0.256 -15.106 1.00 32.32 C ATOM 0 H ILE A 16 -14.230 0.894 -11.722 1.00 52.00 H new ATOM 0 HA ILE A 16 -16.753 -0.128 -12.268 1.00 73.24 H new ATOM 0 HB ILE A 16 -13.979 -1.302 -12.719 1.00 71.14 H new ATOM 0 HG12 ILE A 16 -15.784 -0.049 -14.788 1.00 22.51 H new ATOM 0 HG13 ILE A 16 -14.796 0.965 -13.755 1.00 22.51 H new ATOM 0 HG21 ILE A 16 -15.042 -2.737 -14.416 1.00 65.41 H new ATOM 0 HG22 ILE A 16 -15.661 -3.081 -12.783 1.00 65.41 H new ATOM 0 HG23 ILE A 16 -16.640 -2.129 -13.924 1.00 65.41 H new ATOM 0 HD11 ILE A 16 -13.667 0.513 -15.878 1.00 32.32 H new ATOM 0 HD12 ILE A 16 -12.763 -0.207 -14.524 1.00 32.32 H new ATOM 0 HD13 ILE A 16 -13.766 -1.237 -15.574 1.00 32.32 H new ATOM 261 N LYS A 17 -14.955 -2.224 -10.423 1.00 43.53 N ATOM 262 CA LYS A 17 -15.046 -3.296 -9.440 1.00 22.31 C ATOM 263 C LYS A 17 -15.800 -2.833 -8.198 1.00 30.03 C ATOM 264 O LYS A 17 -16.460 -3.628 -7.527 1.00 25.22 O ATOM 265 CB LYS A 17 -13.647 -3.779 -9.050 1.00 2.41 C ATOM 266 CG LYS A 17 -13.641 -4.739 -7.873 1.00 44.11 C ATOM 267 CD LYS A 17 -13.182 -4.054 -6.597 1.00 0.32 C ATOM 268 CE LYS A 17 -11.665 -4.044 -6.484 1.00 12.43 C ATOM 269 NZ LYS A 17 -11.142 -5.320 -5.924 1.00 32.43 N ATOM 0 H LYS A 17 -14.005 -2.010 -10.725 1.00 43.53 H new ATOM 0 HA LYS A 17 -15.596 -4.122 -9.891 1.00 22.31 H new ATOM 0 HB2 LYS A 17 -13.188 -4.268 -9.909 1.00 2.41 H new ATOM 0 HB3 LYS A 17 -13.028 -2.915 -8.807 1.00 2.41 H new ATOM 0 HG2 LYS A 17 -14.642 -5.146 -7.729 1.00 44.11 H new ATOM 0 HG3 LYS A 17 -12.984 -5.580 -8.092 1.00 44.11 H new ATOM 0 HD2 LYS A 17 -13.556 -3.030 -6.578 1.00 0.32 H new ATOM 0 HD3 LYS A 17 -13.609 -4.566 -5.734 1.00 0.32 H new ATOM 0 HE2 LYS A 17 -11.229 -3.874 -7.468 1.00 12.43 H new ATOM 0 HE3 LYS A 17 -11.354 -3.214 -5.849 1.00 12.43 H new ATOM 0 HZ1 LYS A 17 -10.105 -5.273 -5.863 1.00 32.43 H new ATOM 0 HZ2 LYS A 17 -11.538 -5.471 -4.974 1.00 32.43 H new ATOM 0 HZ3 LYS A 17 -11.417 -6.109 -6.543 1.00 32.43 H new ATOM 283 N LEU A 18 -15.700 -1.543 -7.897 1.00 41.12 N ATOM 284 CA LEU A 18 -16.374 -0.973 -6.736 1.00 32.22 C ATOM 285 C LEU A 18 -17.887 -1.136 -6.850 1.00 45.22 C ATOM 286 O LEU A 18 -18.503 -1.864 -6.071 1.00 41.52 O ATOM 287 CB LEU A 18 -16.019 0.507 -6.590 1.00 44.44 C ATOM 288 CG LEU A 18 -14.866 0.831 -5.639 1.00 32.42 C ATOM 289 CD1 LEU A 18 -14.559 2.320 -5.659 1.00 64.23 C ATOM 290 CD2 LEU A 18 -15.196 0.372 -4.226 1.00 74.30 C ATOM 0 H LEU A 18 -15.158 -0.872 -8.441 1.00 41.12 H new ATOM 0 HA LEU A 18 -16.035 -1.510 -5.850 1.00 32.22 H new ATOM 0 HB2 LEU A 18 -15.771 0.899 -7.576 1.00 44.44 H new ATOM 0 HB3 LEU A 18 -16.906 1.041 -6.248 1.00 44.44 H new ATOM 0 HG LEU A 18 -13.980 0.294 -5.977 1.00 32.42 H new ATOM 0 HD11 LEU A 18 -13.736 2.531 -4.976 1.00 64.23 H new ATOM 0 HD12 LEU A 18 -14.279 2.620 -6.669 1.00 64.23 H new ATOM 0 HD13 LEU A 18 -15.442 2.878 -5.346 1.00 64.23 H new ATOM 0 HD21 LEU A 18 -14.365 0.610 -3.563 1.00 74.30 H new ATOM 0 HD22 LEU A 18 -16.095 0.881 -3.879 1.00 74.30 H new ATOM 0 HD23 LEU A 18 -15.365 -0.705 -4.223 1.00 74.30 H new ATOM 302 N ILE A 19 -18.477 -0.456 -7.827 1.00 13.43 N ATOM 303 CA ILE A 19 -19.917 -0.528 -8.045 1.00 3.42 C ATOM 304 C ILE A 19 -20.352 -1.950 -8.379 1.00 24.50 C ATOM 305 O ILE A 19 -21.473 -2.355 -8.076 1.00 12.21 O ATOM 306 CB ILE A 19 -20.362 0.413 -9.180 1.00 0.21 C ATOM 307 CG1 ILE A 19 -21.889 0.444 -9.277 1.00 4.32 C ATOM 308 CG2 ILE A 19 -19.751 -0.026 -10.502 1.00 43.21 C ATOM 309 CD1 ILE A 19 -22.563 0.958 -8.024 1.00 72.01 C ATOM 0 H ILE A 19 -17.981 0.151 -8.480 1.00 13.43 H new ATOM 0 HA ILE A 19 -20.393 -0.214 -7.116 1.00 3.42 H new ATOM 0 HB ILE A 19 -20.010 1.420 -8.956 1.00 0.21 H new ATOM 0 HG12 ILE A 19 -22.179 1.072 -10.120 1.00 4.32 H new ATOM 0 HG13 ILE A 19 -22.252 -0.562 -9.489 1.00 4.32 H new ATOM 0 HG21 ILE A 19 -20.075 0.649 -11.294 1.00 43.21 H new ATOM 0 HG22 ILE A 19 -18.664 -0.002 -10.426 1.00 43.21 H new ATOM 0 HG23 ILE A 19 -20.076 -1.040 -10.734 1.00 43.21 H new ATOM 0 HD11 ILE A 19 -23.644 0.952 -8.164 1.00 72.01 H new ATOM 0 HD12 ILE A 19 -22.303 0.317 -7.182 1.00 72.01 H new ATOM 0 HD13 ILE A 19 -22.229 1.976 -7.822 1.00 72.01 H new ATOM 321 N ASN A 20 -19.455 -2.706 -9.004 1.00 64.13 N ATOM 322 CA ASN A 20 -19.745 -4.085 -9.379 1.00 30.33 C ATOM 323 C ASN A 20 -19.974 -4.948 -8.142 1.00 23.35 C ATOM 324 O ASN A 20 -20.917 -5.737 -8.088 1.00 5.30 O ATOM 325 CB ASN A 20 -18.598 -4.662 -10.212 1.00 13.14 C ATOM 326 CG ASN A 20 -18.643 -6.176 -10.287 1.00 51.23 C ATOM 327 OD1 ASN A 20 -19.711 -6.770 -10.436 1.00 51.31 O ATOM 328 ND2 ASN A 20 -17.480 -6.808 -10.185 1.00 4.24 N ATOM 0 H ASN A 20 -18.521 -2.387 -9.261 1.00 64.13 H new ATOM 0 HA ASN A 20 -20.656 -4.088 -9.977 1.00 30.33 H new ATOM 0 HB2 ASN A 20 -18.641 -4.250 -11.220 1.00 13.14 H new ATOM 0 HB3 ASN A 20 -17.647 -4.350 -9.781 1.00 13.14 H new ATOM 0 HD21 ASN A 20 -17.447 -7.827 -10.229 1.00 4.24 H new ATOM 0 HD22 ASN A 20 -16.619 -6.275 -10.062 1.00 4.24 H new ATOM 335 N ASN A 21 -19.104 -4.792 -7.149 1.00 21.02 N ATOM 336 CA ASN A 21 -19.211 -5.557 -5.912 1.00 2.35 C ATOM 337 C ASN A 21 -20.168 -4.880 -4.935 1.00 21.21 C ATOM 338 O ASN A 21 -20.654 -5.505 -3.992 1.00 20.24 O ATOM 339 CB ASN A 21 -17.833 -5.716 -5.265 1.00 51.13 C ATOM 340 CG ASN A 21 -16.980 -6.753 -5.971 1.00 0.45 C ATOM 341 OD1 ASN A 21 -16.801 -6.583 -7.275 1.00 62.51 O flip ATOM 342 ND2 ASN A 21 -16.488 -7.694 -5.349 1.00 40.14 N flip ATOM 0 H ASN A 21 -18.318 -4.143 -7.177 1.00 21.02 H new ATOM 0 HA ASN A 21 -19.606 -6.543 -6.157 1.00 2.35 H new ATOM 0 HB2 ASN A 21 -17.317 -4.756 -5.276 1.00 51.13 H new ATOM 0 HB3 ASN A 21 -17.956 -6.001 -4.220 1.00 51.13 H new ATOM 0 HD21 ASN A 21 -16.653 -7.784 -4.346 1.00 40.14 H new ATOM 0 HD22 ASN A 21 -15.916 -8.384 -5.836 1.00 40.14 H new ATOM 349 N HIS A 22 -20.435 -3.599 -5.168 1.00 22.01 N ATOM 350 CA HIS A 22 -21.335 -2.837 -4.310 1.00 30.25 C ATOM 351 C HIS A 22 -22.792 -3.163 -4.625 1.00 42.55 C ATOM 352 O HIS A 22 -23.632 -3.231 -3.728 1.00 61.33 O ATOM 353 CB HIS A 22 -21.087 -1.338 -4.478 1.00 11.13 C ATOM 354 CG HIS A 22 -21.990 -0.484 -3.642 1.00 72.00 C ATOM 355 ND1 HIS A 22 -21.736 -0.190 -2.319 1.00 33.41 N ATOM 356 CD2 HIS A 22 -23.150 0.142 -3.949 1.00 13.21 C ATOM 357 CE1 HIS A 22 -22.702 0.578 -1.848 1.00 0.04 C ATOM 358 NE2 HIS A 22 -23.572 0.795 -2.817 1.00 15.00 N ATOM 0 H HIS A 22 -20.041 -3.067 -5.944 1.00 22.01 H new ATOM 0 HA HIS A 22 -21.134 -3.116 -3.276 1.00 30.25 H new ATOM 0 HB2 HIS A 22 -20.051 -1.118 -4.220 1.00 11.13 H new ATOM 0 HB3 HIS A 22 -21.217 -1.072 -5.527 1.00 11.13 H new ATOM 0 HD2 HIS A 22 -23.651 0.130 -4.906 1.00 13.21 H new ATOM 0 HE1 HIS A 22 -22.769 0.963 -0.841 1.00 0.04 H new ATOM 0 HE2 HIS A 22 -24.420 1.356 -2.738 1.00 15.00 H new ATOM 366 N VAL A 23 -23.084 -3.361 -5.907 1.00 34.11 N ATOM 367 CA VAL A 23 -24.439 -3.679 -6.341 1.00 73.43 C ATOM 368 C VAL A 23 -24.979 -4.902 -5.607 1.00 0.40 C ATOM 369 O VAL A 23 -26.190 -5.059 -5.451 1.00 65.24 O ATOM 370 CB VAL A 23 -24.496 -3.939 -7.858 1.00 61.24 C ATOM 371 CG1 VAL A 23 -23.762 -5.225 -8.208 1.00 32.02 C ATOM 372 CG2 VAL A 23 -25.939 -3.993 -8.336 1.00 12.51 C ATOM 0 H VAL A 23 -22.401 -3.307 -6.662 1.00 34.11 H new ATOM 0 HA VAL A 23 -25.058 -2.814 -6.104 1.00 73.43 H new ATOM 0 HB VAL A 23 -23.999 -3.114 -8.369 1.00 61.24 H new ATOM 0 HG11 VAL A 23 -23.813 -5.392 -9.284 1.00 32.02 H new ATOM 0 HG12 VAL A 23 -22.719 -5.143 -7.903 1.00 32.02 H new ATOM 0 HG13 VAL A 23 -24.227 -6.063 -7.688 1.00 32.02 H new ATOM 0 HG21 VAL A 23 -25.960 -4.177 -9.410 1.00 12.51 H new ATOM 0 HG22 VAL A 23 -26.464 -4.797 -7.820 1.00 12.51 H new ATOM 0 HG23 VAL A 23 -26.429 -3.043 -8.121 1.00 12.51 H new ATOM 382 N GLN A 24 -24.072 -5.763 -5.157 1.00 73.24 N ATOM 383 CA GLN A 24 -24.458 -6.972 -4.439 1.00 71.01 C ATOM 384 C GLN A 24 -25.398 -6.642 -3.284 1.00 73.54 C ATOM 385 O GLN A 24 -26.098 -7.516 -2.771 1.00 72.21 O ATOM 386 CB GLN A 24 -23.218 -7.695 -3.912 1.00 25.12 C ATOM 387 CG GLN A 24 -22.773 -8.857 -4.786 1.00 11.13 C ATOM 388 CD GLN A 24 -21.454 -8.591 -5.484 1.00 0.13 C ATOM 389 OE1 GLN A 24 -21.522 -8.019 -6.680 1.00 13.51 O flip ATOM 390 NE2 GLN A 24 -20.385 -8.897 -4.954 1.00 42.40 N flip ATOM 0 H GLN A 24 -23.066 -5.646 -5.277 1.00 73.24 H new ATOM 0 HA GLN A 24 -24.983 -7.626 -5.135 1.00 71.01 H new ATOM 0 HB2 GLN A 24 -22.399 -6.980 -3.828 1.00 25.12 H new ATOM 0 HB3 GLN A 24 -23.423 -8.065 -2.907 1.00 25.12 H new ATOM 0 HG2 GLN A 24 -22.681 -9.753 -4.173 1.00 11.13 H new ATOM 0 HG3 GLN A 24 -23.541 -9.059 -5.533 1.00 11.13 H new ATOM 0 HE21 GLN A 24 -20.379 -9.335 -4.033 1.00 42.40 H new ATOM 0 HE22 GLN A 24 -19.505 -8.712 -5.436 1.00 42.40 H new TER 399 GLN A 24