USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 184 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 13 ASN : amide:sc= -5.13! C(o=-5.1!,f=-5.2!) USER MOD Set 1.2: A 17 SER OG : rot 180:sc=-0.00382 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.699 -0.962 -0.140 1.00 13.11 N ATOM 2 CA GLY A 1 2.197 -0.781 -1.491 1.00 32.30 C ATOM 3 C GLY A 1 2.343 0.680 -1.865 1.00 12.45 C ATOM 4 O GLY A 1 1.924 1.096 -2.945 1.00 41.42 O ATOM 0 H1 GLY A 1 1.617 -1.978 0.067 1.00 13.11 H new ATOM 0 H2 GLY A 1 2.358 -0.523 0.535 1.00 13.11 H new ATOM 0 H3 GLY A 1 0.764 -0.514 -0.052 1.00 13.11 H new ATOM 0 HA2 GLY A 1 3.163 -1.276 -1.588 1.00 32.30 H new ATOM 0 HA3 GLY A 1 1.519 -1.266 -2.193 1.00 32.30 H new ATOM 8 N ILE A 2 2.936 1.462 -0.969 1.00 25.12 N ATOM 9 CA ILE A 2 3.136 2.885 -1.210 1.00 54.53 C ATOM 10 C ILE A 2 3.766 3.128 -2.578 1.00 13.35 C ATOM 11 O ILE A 2 3.090 3.544 -3.519 1.00 64.04 O ATOM 12 CB ILE A 2 4.027 3.521 -0.127 1.00 15.13 C ATOM 13 CG1 ILE A 2 5.031 2.496 0.404 1.00 0.42 C ATOM 14 CG2 ILE A 2 3.172 4.070 1.006 1.00 24.03 C ATOM 15 CD1 ILE A 2 6.432 3.046 0.555 1.00 63.34 C ATOM 0 H ILE A 2 3.286 1.133 -0.069 1.00 25.12 H new ATOM 0 HA ILE A 2 2.151 3.351 -1.178 1.00 54.53 H new ATOM 0 HB ILE A 2 4.581 4.348 -0.571 1.00 15.13 H new ATOM 0 HG12 ILE A 2 4.687 2.129 1.371 1.00 0.42 H new ATOM 0 HG13 ILE A 2 5.056 1.640 -0.271 1.00 0.42 H new ATOM 0 HG21 ILE A 2 3.816 4.516 1.764 1.00 24.03 H new ATOM 0 HG22 ILE A 2 2.493 4.827 0.615 1.00 24.03 H new ATOM 0 HG23 ILE A 2 2.595 3.260 1.452 1.00 24.03 H new ATOM 0 HD11 ILE A 2 7.090 2.265 0.936 1.00 63.34 H new ATOM 0 HD12 ILE A 2 6.796 3.387 -0.414 1.00 63.34 H new ATOM 0 HD13 ILE A 2 6.421 3.883 1.253 1.00 63.34 H new ATOM 27 N PHE A 3 5.064 2.864 -2.680 1.00 1.42 N ATOM 28 CA PHE A 3 5.786 3.053 -3.933 1.00 3.25 C ATOM 29 C PHE A 3 5.192 2.186 -5.039 1.00 3.22 C ATOM 30 O PHE A 3 5.464 2.397 -6.221 1.00 22.33 O ATOM 31 CB PHE A 3 7.268 2.719 -3.747 1.00 71.21 C ATOM 32 CG PHE A 3 8.062 3.836 -3.132 1.00 30.51 C ATOM 33 CD1 PHE A 3 8.009 5.115 -3.661 1.00 74.24 C ATOM 34 CD2 PHE A 3 8.862 3.606 -2.024 1.00 62.24 C ATOM 35 CE1 PHE A 3 8.738 6.145 -3.098 1.00 32.34 C ATOM 36 CE2 PHE A 3 9.593 4.632 -1.456 1.00 63.20 C ATOM 37 CZ PHE A 3 9.532 5.902 -1.994 1.00 10.50 C ATOM 0 H PHE A 3 5.638 2.519 -1.911 1.00 1.42 H new ATOM 0 HA PHE A 3 5.690 4.099 -4.225 1.00 3.25 H new ATOM 0 HB2 PHE A 3 7.356 1.833 -3.119 1.00 71.21 H new ATOM 0 HB3 PHE A 3 7.700 2.468 -4.716 1.00 71.21 H new ATOM 0 HD1 PHE A 3 7.390 5.310 -4.524 1.00 74.24 H new ATOM 0 HD2 PHE A 3 8.915 2.614 -1.600 1.00 62.24 H new ATOM 0 HE1 PHE A 3 8.687 7.138 -3.520 1.00 32.34 H new ATOM 0 HE2 PHE A 3 10.212 4.440 -0.592 1.00 63.20 H new ATOM 0 HZ PHE A 3 10.104 6.704 -1.552 1.00 10.50 H new ATOM 47 N SER A 4 4.380 1.210 -4.646 1.00 1.23 N ATOM 48 CA SER A 4 3.751 0.308 -5.603 1.00 35.24 C ATOM 49 C SER A 4 2.370 0.819 -6.004 1.00 63.14 C ATOM 50 O SER A 4 1.670 0.192 -6.800 1.00 43.42 O ATOM 51 CB SER A 4 3.634 -1.098 -5.010 1.00 14.34 C ATOM 52 OG SER A 4 4.886 -1.555 -4.530 1.00 44.15 O ATOM 0 H SER A 4 4.142 1.024 -3.672 1.00 1.23 H new ATOM 0 HA SER A 4 4.378 0.268 -6.494 1.00 35.24 H new ATOM 0 HB2 SER A 4 2.909 -1.094 -4.196 1.00 14.34 H new ATOM 0 HB3 SER A 4 3.259 -1.786 -5.768 1.00 14.34 H new ATOM 0 HG SER A 4 4.784 -2.455 -4.155 1.00 44.15 H new ATOM 58 N LYS A 5 1.985 1.962 -5.448 1.00 12.21 N ATOM 59 CA LYS A 5 0.689 2.561 -5.747 1.00 64.22 C ATOM 60 C LYS A 5 0.448 2.611 -7.253 1.00 33.55 C ATOM 61 O LYS A 5 -0.639 2.279 -7.728 1.00 62.34 O ATOM 62 CB LYS A 5 0.609 3.972 -5.160 1.00 73.22 C ATOM 63 CG LYS A 5 1.743 4.880 -5.602 1.00 0.20 C ATOM 64 CD LYS A 5 1.378 5.660 -6.854 1.00 33.10 C ATOM 65 CE LYS A 5 1.552 7.157 -6.649 1.00 32.01 C ATOM 66 NZ LYS A 5 2.987 7.539 -6.544 1.00 42.21 N ATOM 0 H LYS A 5 2.552 2.493 -4.787 1.00 12.21 H new ATOM 0 HA LYS A 5 -0.084 1.941 -5.293 1.00 64.22 H new ATOM 0 HB2 LYS A 5 -0.340 4.423 -5.449 1.00 73.22 H new ATOM 0 HB3 LYS A 5 0.612 3.905 -4.072 1.00 73.22 H new ATOM 0 HG2 LYS A 5 1.988 5.574 -4.798 1.00 0.20 H new ATOM 0 HG3 LYS A 5 2.635 4.283 -5.791 1.00 0.20 H new ATOM 0 HD2 LYS A 5 2.003 5.330 -7.684 1.00 33.10 H new ATOM 0 HD3 LYS A 5 0.345 5.447 -7.128 1.00 33.10 H new ATOM 0 HE2 LYS A 5 1.093 7.693 -7.480 1.00 32.01 H new ATOM 0 HE3 LYS A 5 1.028 7.463 -5.744 1.00 32.01 H new ATOM 0 HZ1 LYS A 5 3.063 8.567 -6.405 1.00 42.21 H new ATOM 0 HZ2 LYS A 5 3.419 7.047 -5.736 1.00 42.21 H new ATOM 0 HZ3 LYS A 5 3.483 7.270 -7.418 1.00 42.21 H new ATOM 80 N LEU A 6 1.467 3.025 -7.997 1.00 54.22 N ATOM 81 CA LEU A 6 1.365 3.117 -9.450 1.00 24.44 C ATOM 82 C LEU A 6 1.394 1.731 -10.086 1.00 35.53 C ATOM 83 O LEU A 6 0.857 1.525 -11.174 1.00 41.30 O ATOM 84 CB LEU A 6 2.506 3.969 -10.007 1.00 42.54 C ATOM 85 CG LEU A 6 3.921 3.516 -9.647 1.00 4.34 C ATOM 86 CD1 LEU A 6 4.357 2.365 -10.540 1.00 43.40 C ATOM 87 CD2 LEU A 6 4.898 4.678 -9.756 1.00 53.43 C ATOM 0 H LEU A 6 2.373 3.302 -7.619 1.00 54.22 H new ATOM 0 HA LEU A 6 0.413 3.589 -9.694 1.00 24.44 H new ATOM 0 HB2 LEU A 6 2.419 3.991 -11.093 1.00 42.54 H new ATOM 0 HB3 LEU A 6 2.373 4.992 -9.655 1.00 42.54 H new ATOM 0 HG LEU A 6 3.918 3.166 -8.615 1.00 4.34 H new ATOM 0 HD11 LEU A 6 5.367 2.056 -10.269 1.00 43.40 H new ATOM 0 HD12 LEU A 6 3.674 1.525 -10.411 1.00 43.40 H new ATOM 0 HD13 LEU A 6 4.344 2.687 -11.581 1.00 43.40 H new ATOM 0 HD21 LEU A 6 5.900 4.337 -9.496 1.00 53.43 H new ATOM 0 HD22 LEU A 6 4.898 5.059 -10.777 1.00 53.43 H new ATOM 0 HD23 LEU A 6 4.597 5.472 -9.073 1.00 53.43 H new ATOM 99 N ALA A 7 2.021 0.782 -9.398 1.00 11.11 N ATOM 100 CA ALA A 7 2.115 -0.585 -9.893 1.00 61.45 C ATOM 101 C ALA A 7 0.786 -1.317 -9.743 1.00 15.24 C ATOM 102 O ALA A 7 0.374 -2.065 -10.628 1.00 34.11 O ATOM 103 CB ALA A 7 3.219 -1.337 -9.163 1.00 53.54 C ATOM 0 H ALA A 7 2.471 0.936 -8.496 1.00 11.11 H new ATOM 0 HA ALA A 7 2.359 -0.544 -10.955 1.00 61.45 H new ATOM 0 HB1 ALA A 7 3.278 -2.357 -9.543 1.00 53.54 H new ATOM 0 HB2 ALA A 7 4.172 -0.833 -9.327 1.00 53.54 H new ATOM 0 HB3 ALA A 7 2.999 -1.360 -8.096 1.00 53.54 H new ATOM 109 N GLY A 8 0.118 -1.095 -8.614 1.00 22.51 N ATOM 110 CA GLY A 8 -1.158 -1.742 -8.368 1.00 4.34 C ATOM 111 C GLY A 8 -2.311 -1.023 -9.039 1.00 1.42 C ATOM 112 O GLY A 8 -3.382 -1.597 -9.233 1.00 35.12 O ATOM 0 H GLY A 8 0.438 -0.479 -7.866 1.00 22.51 H new ATOM 0 HA2 GLY A 8 -1.116 -2.770 -8.728 1.00 4.34 H new ATOM 0 HA3 GLY A 8 -1.338 -1.787 -7.294 1.00 4.34 H new ATOM 116 N LYS A 9 -2.093 0.239 -9.393 1.00 53.24 N ATOM 117 CA LYS A 9 -3.122 1.039 -10.046 1.00 55.44 C ATOM 118 C LYS A 9 -3.164 0.755 -11.544 1.00 61.05 C ATOM 119 O LYS A 9 -4.238 0.649 -12.137 1.00 43.15 O ATOM 120 CB LYS A 9 -2.868 2.529 -9.806 1.00 52.23 C ATOM 121 CG LYS A 9 -3.686 3.439 -10.707 1.00 31.24 C ATOM 122 CD LYS A 9 -5.136 2.991 -10.782 1.00 13.42 C ATOM 123 CE LYS A 9 -6.091 4.162 -10.604 1.00 42.34 C ATOM 124 NZ LYS A 9 -6.481 4.349 -9.179 1.00 72.45 N ATOM 0 H LYS A 9 -1.212 0.730 -9.238 1.00 53.24 H new ATOM 0 HA LYS A 9 -4.086 0.767 -9.615 1.00 55.44 H new ATOM 0 HB2 LYS A 9 -3.093 2.764 -8.766 1.00 52.23 H new ATOM 0 HB3 LYS A 9 -1.809 2.738 -9.958 1.00 52.23 H new ATOM 0 HG2 LYS A 9 -3.639 4.462 -10.332 1.00 31.24 H new ATOM 0 HG3 LYS A 9 -3.254 3.446 -11.708 1.00 31.24 H new ATOM 0 HD2 LYS A 9 -5.321 2.512 -11.744 1.00 13.42 H new ATOM 0 HD3 LYS A 9 -5.327 2.244 -10.012 1.00 13.42 H new ATOM 0 HE2 LYS A 9 -5.621 5.073 -10.974 1.00 42.34 H new ATOM 0 HE3 LYS A 9 -6.984 3.997 -11.206 1.00 42.34 H new ATOM 0 HZ1 LYS A 9 -7.132 5.156 -9.100 1.00 72.45 H new ATOM 0 HZ2 LYS A 9 -6.952 3.489 -8.832 1.00 72.45 H new ATOM 0 HZ3 LYS A 9 -5.631 4.532 -8.608 1.00 72.45 H new ATOM 138 N LYS A 10 -1.988 0.631 -12.151 1.00 74.22 N ATOM 139 CA LYS A 10 -1.889 0.356 -13.580 1.00 34.44 C ATOM 140 C LYS A 10 -2.496 -1.003 -13.915 1.00 62.23 C ATOM 141 O LYS A 10 -3.292 -1.125 -14.847 1.00 13.45 O ATOM 142 CB LYS A 10 -0.427 0.398 -14.028 1.00 22.11 C ATOM 143 CG LYS A 10 -0.245 0.240 -15.528 1.00 14.14 C ATOM 144 CD LYS A 10 -0.335 -1.217 -15.950 1.00 11.21 C ATOM 145 CE LYS A 10 0.384 -1.460 -17.268 1.00 21.42 C ATOM 146 NZ LYS A 10 1.642 -2.235 -17.078 1.00 73.24 N ATOM 0 H LYS A 10 -1.090 0.717 -11.675 1.00 74.22 H new ATOM 0 HA LYS A 10 -2.448 1.125 -14.113 1.00 34.44 H new ATOM 0 HB2 LYS A 10 0.013 1.345 -13.715 1.00 22.11 H new ATOM 0 HB3 LYS A 10 0.123 -0.393 -13.518 1.00 22.11 H new ATOM 0 HG2 LYS A 10 -1.006 0.819 -16.051 1.00 14.14 H new ATOM 0 HG3 LYS A 10 0.723 0.646 -15.823 1.00 14.14 H new ATOM 0 HD2 LYS A 10 0.099 -1.849 -15.175 1.00 11.21 H new ATOM 0 HD3 LYS A 10 -1.382 -1.505 -16.047 1.00 11.21 H new ATOM 0 HE2 LYS A 10 -0.276 -1.999 -17.948 1.00 21.42 H new ATOM 0 HE3 LYS A 10 0.614 -0.504 -17.738 1.00 21.42 H new ATOM 0 HZ1 LYS A 10 2.103 -2.380 -17.999 1.00 73.24 H new ATOM 0 HZ2 LYS A 10 2.282 -1.709 -16.450 1.00 73.24 H new ATOM 0 HZ3 LYS A 10 1.420 -3.158 -16.653 1.00 73.24 H new ATOM 160 N ILE A 11 -2.115 -2.021 -13.151 1.00 31.02 N ATOM 161 CA ILE A 11 -2.624 -3.370 -13.366 1.00 40.23 C ATOM 162 C ILE A 11 -4.147 -3.399 -13.304 1.00 33.22 C ATOM 163 O ILE A 11 -4.793 -4.194 -13.988 1.00 41.50 O ATOM 164 CB ILE A 11 -2.060 -4.357 -12.328 1.00 24.13 C ATOM 165 CG1 ILE A 11 -2.556 -3.996 -10.926 1.00 42.32 C ATOM 166 CG2 ILE A 11 -0.539 -4.361 -12.372 1.00 61.25 C ATOM 167 CD1 ILE A 11 -3.706 -4.856 -10.452 1.00 54.31 C ATOM 0 H ILE A 11 -1.455 -1.937 -12.377 1.00 31.02 H new ATOM 0 HA ILE A 11 -2.297 -3.676 -14.360 1.00 40.23 H new ATOM 0 HB ILE A 11 -2.414 -5.359 -12.572 1.00 24.13 H new ATOM 0 HG12 ILE A 11 -1.729 -4.089 -10.222 1.00 42.32 H new ATOM 0 HG13 ILE A 11 -2.866 -2.951 -10.917 1.00 42.32 H new ATOM 0 HG21 ILE A 11 -0.155 -5.064 -11.632 1.00 61.25 H new ATOM 0 HG22 ILE A 11 -0.205 -4.661 -13.365 1.00 61.25 H new ATOM 0 HG23 ILE A 11 -0.166 -3.361 -12.150 1.00 61.25 H new ATOM 0 HD11 ILE A 11 -4.005 -4.544 -9.451 1.00 54.31 H new ATOM 0 HD12 ILE A 11 -4.549 -4.745 -11.134 1.00 54.31 H new ATOM 0 HD13 ILE A 11 -3.394 -5.900 -10.428 1.00 54.31 H new ATOM 179 N LYS A 12 -4.717 -2.527 -12.480 1.00 10.54 N ATOM 180 CA LYS A 12 -6.165 -2.449 -12.329 1.00 12.32 C ATOM 181 C LYS A 12 -6.740 -1.313 -13.169 1.00 45.41 C ATOM 182 O LYS A 12 -7.954 -1.123 -13.226 1.00 64.01 O ATOM 183 CB LYS A 12 -6.535 -2.247 -10.858 1.00 12.44 C ATOM 184 CG LYS A 12 -6.603 -0.787 -10.443 1.00 35.24 C ATOM 185 CD LYS A 12 -8.031 -0.267 -10.465 1.00 60.14 C ATOM 186 CE LYS A 12 -8.305 0.662 -9.293 1.00 24.15 C ATOM 187 NZ LYS A 12 -8.789 -0.082 -8.097 1.00 21.11 N ATOM 0 H LYS A 12 -4.197 -1.863 -11.906 1.00 10.54 H new ATOM 0 HA LYS A 12 -6.592 -3.389 -12.679 1.00 12.32 H new ATOM 0 HB2 LYS A 12 -7.500 -2.716 -10.667 1.00 12.44 H new ATOM 0 HB3 LYS A 12 -5.803 -2.760 -10.234 1.00 12.44 H new ATOM 0 HG2 LYS A 12 -6.189 -0.673 -9.441 1.00 35.24 H new ATOM 0 HG3 LYS A 12 -5.986 -0.188 -11.113 1.00 35.24 H new ATOM 0 HD2 LYS A 12 -8.212 0.263 -11.400 1.00 60.14 H new ATOM 0 HD3 LYS A 12 -8.725 -1.107 -10.435 1.00 60.14 H new ATOM 0 HE2 LYS A 12 -7.394 1.205 -9.039 1.00 24.15 H new ATOM 0 HE3 LYS A 12 -9.048 1.405 -9.584 1.00 24.15 H new ATOM 0 HZ1 LYS A 12 -8.964 0.586 -7.320 1.00 21.11 H new ATOM 0 HZ2 LYS A 12 -9.672 -0.580 -8.331 1.00 21.11 H new ATOM 0 HZ3 LYS A 12 -8.069 -0.773 -7.803 1.00 21.11 H new ATOM 201 N ASN A 13 -5.858 -0.561 -13.821 1.00 14.32 N ATOM 202 CA ASN A 13 -6.279 0.556 -14.659 1.00 44.21 C ATOM 203 C ASN A 13 -7.043 0.060 -15.883 1.00 13.53 C ATOM 204 O ASN A 13 -7.687 0.841 -16.584 1.00 55.44 O ATOM 205 CB ASN A 13 -5.064 1.375 -15.100 1.00 41.22 C ATOM 206 CG ASN A 13 -5.451 2.737 -15.644 1.00 72.22 C ATOM 207 OD1 ASN A 13 -5.457 3.730 -14.916 1.00 70.44 O ATOM 208 ND2 ASN A 13 -5.777 2.789 -16.930 1.00 75.24 N ATOM 0 H ASN A 13 -4.849 -0.705 -13.785 1.00 14.32 H new ATOM 0 HA ASN A 13 -6.943 1.190 -14.071 1.00 44.21 H new ATOM 0 HB2 ASN A 13 -4.389 1.503 -14.254 1.00 41.22 H new ATOM 0 HB3 ASN A 13 -4.516 0.824 -15.864 1.00 41.22 H new ATOM 0 HD21 ASN A 13 -6.046 3.678 -17.352 1.00 75.24 H new ATOM 0 HD22 ASN A 13 -5.758 1.940 -17.496 1.00 75.24 H new ATOM 215 N LEU A 14 -6.968 -1.242 -16.132 1.00 72.15 N ATOM 216 CA LEU A 14 -7.654 -1.843 -17.271 1.00 63.51 C ATOM 217 C LEU A 14 -9.167 -1.725 -17.120 1.00 41.13 C ATOM 218 O LEU A 14 -9.870 -1.372 -18.068 1.00 13.32 O ATOM 219 CB LEU A 14 -7.257 -3.314 -17.411 1.00 74.34 C ATOM 220 CG LEU A 14 -7.940 -4.089 -18.539 1.00 54.21 C ATOM 221 CD1 LEU A 14 -7.906 -3.290 -19.833 1.00 11.45 C ATOM 222 CD2 LEU A 14 -7.279 -5.446 -18.731 1.00 1.21 C ATOM 0 H LEU A 14 -6.440 -1.902 -15.561 1.00 72.15 H new ATOM 0 HA LEU A 14 -7.355 -1.304 -18.170 1.00 63.51 H new ATOM 0 HB2 LEU A 14 -6.179 -3.366 -17.563 1.00 74.34 H new ATOM 0 HB3 LEU A 14 -7.471 -3.819 -16.469 1.00 74.34 H new ATOM 0 HG LEU A 14 -8.982 -4.251 -18.263 1.00 54.21 H new ATOM 0 HD11 LEU A 14 -8.396 -3.857 -20.624 1.00 11.45 H new ATOM 0 HD12 LEU A 14 -8.426 -2.343 -19.690 1.00 11.45 H new ATOM 0 HD13 LEU A 14 -6.871 -3.096 -20.114 1.00 11.45 H new ATOM 0 HD21 LEU A 14 -7.778 -5.983 -19.538 1.00 1.21 H new ATOM 0 HD22 LEU A 14 -6.228 -5.306 -18.984 1.00 1.21 H new ATOM 0 HD23 LEU A 14 -7.357 -6.022 -17.809 1.00 1.21 H new ATOM 234 N LEU A 15 -9.662 -2.020 -15.923 1.00 62.24 N ATOM 235 CA LEU A 15 -11.092 -1.945 -15.647 1.00 52.50 C ATOM 236 C LEU A 15 -11.623 -0.538 -15.904 1.00 2.33 C ATOM 237 O LEU A 15 -12.606 -0.356 -16.622 1.00 34.31 O ATOM 238 CB LEU A 15 -11.374 -2.352 -14.200 1.00 33.21 C ATOM 239 CG LEU A 15 -12.811 -2.775 -13.889 1.00 44.24 C ATOM 240 CD1 LEU A 15 -13.225 -3.944 -14.769 1.00 50.03 C ATOM 241 CD2 LEU A 15 -12.954 -3.135 -12.418 1.00 33.21 C ATOM 0 H LEU A 15 -9.094 -2.313 -15.128 1.00 62.24 H new ATOM 0 HA LEU A 15 -11.603 -2.635 -16.318 1.00 52.50 H new ATOM 0 HB2 LEU A 15 -10.710 -3.176 -13.939 1.00 33.21 H new ATOM 0 HB3 LEU A 15 -11.114 -1.516 -13.551 1.00 33.21 H new ATOM 0 HG LEU A 15 -13.472 -1.935 -14.102 1.00 44.24 H new ATOM 0 HD11 LEU A 15 -14.250 -4.231 -14.534 1.00 50.03 H new ATOM 0 HD12 LEU A 15 -13.162 -3.651 -15.817 1.00 50.03 H new ATOM 0 HD13 LEU A 15 -12.561 -4.789 -14.588 1.00 50.03 H new ATOM 0 HD21 LEU A 15 -13.982 -3.433 -12.215 1.00 33.21 H new ATOM 0 HD22 LEU A 15 -12.283 -3.960 -12.178 1.00 33.21 H new ATOM 0 HD23 LEU A 15 -12.699 -2.270 -11.805 1.00 33.21 H new ATOM 253 N ILE A 16 -10.964 0.454 -15.314 1.00 50.20 N ATOM 254 CA ILE A 16 -11.368 1.845 -15.482 1.00 24.32 C ATOM 255 C ILE A 16 -11.182 2.301 -16.925 1.00 71.41 C ATOM 256 O ILE A 16 -11.803 3.268 -17.366 1.00 60.31 O ATOM 257 CB ILE A 16 -10.569 2.779 -14.554 1.00 21.34 C ATOM 258 CG1 ILE A 16 -9.084 2.754 -14.923 1.00 75.53 C ATOM 259 CG2 ILE A 16 -10.765 2.375 -13.100 1.00 12.11 C ATOM 260 CD1 ILE A 16 -8.247 3.728 -14.126 1.00 44.40 C ATOM 0 H ILE A 16 -10.149 0.321 -14.716 1.00 50.20 H new ATOM 0 HA ILE A 16 -12.424 1.901 -15.219 1.00 24.32 H new ATOM 0 HB ILE A 16 -10.939 3.796 -14.682 1.00 21.34 H new ATOM 0 HG12 ILE A 16 -8.697 1.746 -14.771 1.00 75.53 H new ATOM 0 HG13 ILE A 16 -8.978 2.980 -15.984 1.00 75.53 H new ATOM 0 HG21 ILE A 16 -10.194 3.044 -12.456 1.00 12.11 H new ATOM 0 HG22 ILE A 16 -11.822 2.440 -12.844 1.00 12.11 H new ATOM 0 HG23 ILE A 16 -10.419 1.351 -12.957 1.00 12.11 H new ATOM 0 HD11 ILE A 16 -7.206 3.655 -14.441 1.00 44.40 H new ATOM 0 HD12 ILE A 16 -8.608 4.742 -14.297 1.00 44.40 H new ATOM 0 HD13 ILE A 16 -8.323 3.490 -13.065 1.00 44.40 H new ATOM 272 N SER A 17 -10.325 1.596 -17.657 1.00 4.32 N ATOM 273 CA SER A 17 -10.055 1.930 -19.051 1.00 34.43 C ATOM 274 C SER A 17 -11.097 1.301 -19.971 1.00 33.43 C ATOM 275 O SER A 17 -11.507 1.899 -20.964 1.00 44.15 O ATOM 276 CB SER A 17 -8.656 1.458 -19.449 1.00 24.52 C ATOM 277 OG SER A 17 -7.680 2.437 -19.138 1.00 25.45 O ATOM 0 H SER A 17 -9.806 0.790 -17.308 1.00 4.32 H new ATOM 0 HA SER A 17 -10.108 3.014 -19.156 1.00 34.43 H new ATOM 0 HB2 SER A 17 -8.421 0.528 -18.931 1.00 24.52 H new ATOM 0 HB3 SER A 17 -8.632 1.242 -20.517 1.00 24.52 H new ATOM 0 HG SER A 17 -6.794 2.111 -19.400 1.00 25.45 H new ATOM 283 N GLY A 18 -11.523 0.087 -19.631 1.00 4.41 N ATOM 284 CA GLY A 18 -12.513 -0.604 -20.436 1.00 22.04 C ATOM 285 C GLY A 18 -13.928 -0.352 -19.956 1.00 34.14 C ATOM 286 O GLY A 18 -14.893 -0.789 -20.586 1.00 4.52 O ATOM 0 H GLY A 18 -11.200 -0.429 -18.813 1.00 4.41 H new ATOM 0 HA2 GLY A 18 -12.422 -0.283 -21.474 1.00 22.04 H new ATOM 0 HA3 GLY A 18 -12.311 -1.675 -20.415 1.00 22.04 H new ATOM 290 N LEU A 19 -14.055 0.352 -18.836 1.00 53.14 N ATOM 291 CA LEU A 19 -15.364 0.660 -18.271 1.00 11.43 C ATOM 292 C LEU A 19 -15.898 1.979 -18.820 1.00 41.32 C ATOM 293 O LEU A 19 -17.103 2.142 -19.014 1.00 61.40 O ATOM 294 CB LEU A 19 -15.279 0.728 -16.745 1.00 30.42 C ATOM 295 CG LEU A 19 -16.489 1.331 -16.031 1.00 72.11 C ATOM 296 CD1 LEU A 19 -17.710 0.441 -16.206 1.00 53.50 C ATOM 297 CD2 LEU A 19 -16.187 1.541 -14.554 1.00 54.14 C ATOM 0 H LEU A 19 -13.268 0.720 -18.302 1.00 53.14 H new ATOM 0 HA LEU A 19 -16.052 -0.136 -18.556 1.00 11.43 H new ATOM 0 HB2 LEU A 19 -15.124 -0.282 -16.365 1.00 30.42 H new ATOM 0 HB3 LEU A 19 -14.397 1.309 -16.476 1.00 30.42 H new ATOM 0 HG LEU A 19 -16.705 2.301 -16.479 1.00 72.11 H new ATOM 0 HD11 LEU A 19 -18.561 0.886 -15.691 1.00 53.50 H new ATOM 0 HD12 LEU A 19 -17.939 0.342 -17.267 1.00 53.50 H new ATOM 0 HD13 LEU A 19 -17.506 -0.544 -15.785 1.00 53.50 H new ATOM 0 HD21 LEU A 19 -17.059 1.971 -14.062 1.00 54.14 H new ATOM 0 HD22 LEU A 19 -15.945 0.584 -14.092 1.00 54.14 H new ATOM 0 HD23 LEU A 19 -15.340 2.219 -14.449 1.00 54.14 H new ATOM 309 N LYS A 20 -14.993 2.919 -19.072 1.00 1.15 N ATOM 310 CA LYS A 20 -15.371 4.223 -19.602 1.00 42.54 C ATOM 311 C LYS A 20 -15.188 4.268 -21.116 1.00 53.42 C ATOM 312 O LYS A 20 -15.814 5.074 -21.803 1.00 14.51 O ATOM 313 CB LYS A 20 -14.537 5.326 -18.945 1.00 34.33 C ATOM 314 CG LYS A 20 -13.043 5.175 -19.171 1.00 0.13 C ATOM 315 CD LYS A 20 -12.514 6.232 -20.126 1.00 12.13 C ATOM 316 CE LYS A 20 -11.116 6.687 -19.735 1.00 72.22 C ATOM 317 NZ LYS A 20 -10.413 7.351 -20.867 1.00 43.11 N ATOM 0 H LYS A 20 -13.992 2.801 -18.917 1.00 1.15 H new ATOM 0 HA LYS A 20 -16.424 4.388 -19.375 1.00 42.54 H new ATOM 0 HB2 LYS A 20 -14.859 6.293 -19.332 1.00 34.33 H new ATOM 0 HB3 LYS A 20 -14.735 5.330 -17.873 1.00 34.33 H new ATOM 0 HG2 LYS A 20 -12.520 5.251 -18.217 1.00 0.13 H new ATOM 0 HG3 LYS A 20 -12.833 4.183 -19.572 1.00 0.13 H new ATOM 0 HD2 LYS A 20 -12.497 5.832 -21.140 1.00 12.13 H new ATOM 0 HD3 LYS A 20 -13.188 7.088 -20.132 1.00 12.13 H new ATOM 0 HE2 LYS A 20 -11.180 7.376 -18.893 1.00 72.22 H new ATOM 0 HE3 LYS A 20 -10.535 5.828 -19.400 1.00 72.22 H new ATOM 0 HZ1 LYS A 20 -9.464 7.647 -20.561 1.00 43.11 H new ATOM 0 HZ2 LYS A 20 -10.329 6.685 -21.662 1.00 43.11 H new ATOM 0 HZ3 LYS A 20 -10.954 8.186 -21.170 1.00 43.11 H new ATOM 331 N GLY A 21 -14.327 3.396 -21.630 1.00 61.43 N ATOM 332 CA GLY A 21 -14.079 3.352 -23.059 1.00 60.05 C ATOM 333 C GLY A 21 -15.336 3.067 -23.857 1.00 42.15 C ATOM 334 O GLY A 21 -15.530 1.954 -24.345 1.00 71.25 O ATOM 0 H GLY A 21 -13.796 2.719 -21.082 1.00 61.43 H new ATOM 0 HA2 GLY A 21 -13.656 4.304 -23.381 1.00 60.05 H new ATOM 0 HA3 GLY A 21 -13.335 2.584 -23.272 1.00 60.05 H new TER 338 GLY A 21