USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 160 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 170:sc= -0.0265 (180deg=-0.228) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot -150:sc= -0.397 USER MOD Single : A 6 THR OG1 : rot 66:sc= 1.19 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.427 K(o=-0.43,f=-2.6) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0965 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.407 -0.108 -0.688 1.00 31.54 N ATOM 2 CA MET A 1 2.513 -0.125 -1.840 1.00 32.55 C ATOM 3 C MET A 1 2.286 -1.552 -2.331 1.00 11.33 C ATOM 4 O MET A 1 2.256 -1.806 -3.535 1.00 11.32 O ATOM 5 CB MET A 1 3.087 0.731 -2.970 1.00 73.52 C ATOM 6 CG MET A 1 4.481 0.308 -3.405 1.00 34.11 C ATOM 7 SD MET A 1 4.659 0.243 -5.198 1.00 21.51 S ATOM 8 CE MET A 1 5.308 1.878 -5.534 1.00 15.15 C ATOM 0 H1 MET A 1 3.682 0.872 -0.476 1.00 31.54 H new ATOM 0 H2 MET A 1 2.920 -0.517 0.135 1.00 31.54 H new ATOM 0 H3 MET A 1 4.257 -0.668 -0.900 1.00 31.54 H new ATOM 0 HA MET A 1 1.554 0.290 -1.531 1.00 32.55 H new ATOM 0 HB2 MET A 1 2.417 0.682 -3.828 1.00 73.52 H new ATOM 0 HB3 MET A 1 3.116 1.772 -2.648 1.00 73.52 H new ATOM 0 HG2 MET A 1 5.212 1.005 -2.996 1.00 34.11 H new ATOM 0 HG3 MET A 1 4.706 -0.672 -2.986 1.00 34.11 H new ATOM 0 HE1 MET A 1 5.471 1.991 -6.606 1.00 15.15 H new ATOM 0 HE2 MET A 1 4.595 2.629 -5.194 1.00 15.15 H new ATOM 0 HE3 MET A 1 6.253 2.010 -5.007 1.00 15.15 H new ATOM 18 N TRP A 2 2.127 -2.477 -1.392 1.00 23.52 N ATOM 19 CA TRP A 2 1.904 -3.878 -1.730 1.00 74.53 C ATOM 20 C TRP A 2 0.413 -4.196 -1.777 1.00 0.12 C ATOM 21 O TRP A 2 -0.025 -5.059 -2.538 1.00 21.35 O ATOM 22 CB TRP A 2 2.600 -4.787 -0.716 1.00 13.03 C ATOM 23 CG TRP A 2 3.890 -5.360 -1.219 1.00 20.13 C ATOM 24 CD1 TRP A 2 4.183 -6.681 -1.404 1.00 60.10 C ATOM 25 CD2 TRP A 2 5.062 -4.630 -1.599 1.00 35.13 C ATOM 26 NE1 TRP A 2 5.466 -6.816 -1.876 1.00 63.23 N ATOM 27 CE2 TRP A 2 6.026 -5.573 -2.005 1.00 42.32 C ATOM 28 CE3 TRP A 2 5.389 -3.272 -1.637 1.00 70.12 C ATOM 29 CZ2 TRP A 2 7.294 -5.199 -2.442 1.00 40.44 C ATOM 30 CZ3 TRP A 2 6.648 -2.903 -2.071 1.00 52.51 C ATOM 31 CH2 TRP A 2 7.588 -3.862 -2.470 1.00 34.42 C ATOM 0 H TRP A 2 2.148 -2.283 -0.391 1.00 23.52 H new ATOM 0 HA TRP A 2 2.327 -4.059 -2.718 1.00 74.53 H new ATOM 0 HB2 TRP A 2 2.793 -4.221 0.196 1.00 13.03 H new ATOM 0 HB3 TRP A 2 1.928 -5.603 -0.449 1.00 13.03 H new ATOM 0 HD1 TRP A 2 3.506 -7.499 -1.208 1.00 60.10 H new ATOM 0 HE1 TRP A 2 5.927 -7.699 -2.095 1.00 63.23 H new ATOM 0 HE3 TRP A 2 4.671 -2.525 -1.333 1.00 70.12 H new ATOM 0 HZ2 TRP A 2 8.020 -5.938 -2.748 1.00 40.44 H new ATOM 0 HZ3 TRP A 2 6.912 -1.856 -2.103 1.00 52.51 H new ATOM 0 HH2 TRP A 2 8.563 -3.541 -2.806 1.00 34.42 H new ATOM 42 N LYS A 3 -0.363 -3.493 -0.959 1.00 10.20 N ATOM 43 CA LYS A 3 -1.806 -3.698 -0.907 1.00 64.25 C ATOM 44 C LYS A 3 -2.489 -3.066 -2.116 1.00 63.20 C ATOM 45 O LYS A 3 -3.566 -3.496 -2.529 1.00 71.44 O ATOM 46 CB LYS A 3 -2.380 -3.108 0.383 1.00 62.34 C ATOM 47 CG LYS A 3 -2.005 -1.653 0.606 1.00 70.34 C ATOM 48 CD LYS A 3 -3.022 -0.944 1.484 1.00 51.24 C ATOM 49 CE LYS A 3 -2.477 -0.700 2.882 1.00 2.44 C ATOM 50 NZ LYS A 3 -3.186 0.416 3.567 1.00 12.42 N ATOM 0 H LYS A 3 -0.016 -2.775 -0.322 1.00 10.20 H new ATOM 0 HA LYS A 3 -1.996 -4.771 -0.924 1.00 64.25 H new ATOM 0 HB2 LYS A 3 -3.466 -3.195 0.361 1.00 62.34 H new ATOM 0 HB3 LYS A 3 -2.030 -3.699 1.230 1.00 62.34 H new ATOM 0 HG2 LYS A 3 -1.020 -1.597 1.070 1.00 70.34 H new ATOM 0 HG3 LYS A 3 -1.934 -1.143 -0.355 1.00 70.34 H new ATOM 0 HD2 LYS A 3 -3.297 0.007 1.028 1.00 51.24 H new ATOM 0 HD3 LYS A 3 -3.931 -1.543 1.546 1.00 51.24 H new ATOM 0 HE2 LYS A 3 -2.575 -1.610 3.474 1.00 2.44 H new ATOM 0 HE3 LYS A 3 -1.413 -0.472 2.822 1.00 2.44 H new ATOM 0 HZ1 LYS A 3 -2.785 0.551 4.517 1.00 12.42 H new ATOM 0 HZ2 LYS A 3 -3.071 1.290 3.016 1.00 12.42 H new ATOM 0 HZ3 LYS A 3 -4.197 0.187 3.647 1.00 12.42 H new ATOM 64 N THR A 4 -1.855 -2.043 -2.681 1.00 2.04 N ATOM 65 CA THR A 4 -2.401 -1.352 -3.842 1.00 30.22 C ATOM 66 C THR A 4 -2.756 -2.336 -4.950 1.00 62.45 C ATOM 67 O THR A 4 -3.908 -2.445 -5.372 1.00 25.43 O ATOM 68 CB THR A 4 -1.410 -0.310 -4.394 1.00 24.45 C ATOM 69 OG1 THR A 4 -0.168 -0.392 -3.684 1.00 54.41 O ATOM 70 CG2 THR A 4 -1.978 1.095 -4.272 1.00 11.33 C ATOM 0 H THR A 4 -0.962 -1.675 -2.353 1.00 2.04 H new ATOM 0 HA THR A 4 -3.305 -0.841 -3.510 1.00 30.22 H new ATOM 0 HB THR A 4 -1.240 -0.525 -5.449 1.00 24.45 H new ATOM 0 HG1 THR A 4 0.258 0.491 -3.666 1.00 54.41 H new ATOM 0 HG21 THR A 4 -1.260 1.813 -4.668 1.00 11.33 H new ATOM 0 HG22 THR A 4 -2.908 1.162 -4.837 1.00 11.33 H new ATOM 0 HG23 THR A 4 -2.174 1.319 -3.223 1.00 11.33 H new ATOM 78 N PRO A 5 -1.745 -3.072 -5.436 1.00 5.12 N ATOM 79 CA PRO A 5 -1.926 -4.062 -6.502 1.00 11.33 C ATOM 80 C PRO A 5 -2.716 -5.279 -6.034 1.00 55.11 C ATOM 81 O PRO A 5 -3.251 -6.035 -6.846 1.00 21.21 O ATOM 82 CB PRO A 5 -0.493 -4.461 -6.863 1.00 31.03 C ATOM 83 CG PRO A 5 0.298 -4.188 -5.630 1.00 42.45 C ATOM 84 CD PRO A 5 -0.346 -2.994 -4.981 1.00 32.32 C ATOM 0 HA PRO A 5 -2.495 -3.659 -7.340 1.00 11.33 H new ATOM 0 HB2 PRO A 5 -0.434 -5.512 -7.147 1.00 31.03 H new ATOM 0 HB3 PRO A 5 -0.122 -3.881 -7.708 1.00 31.03 H new ATOM 0 HG2 PRO A 5 0.288 -5.049 -4.961 1.00 42.45 H new ATOM 0 HG3 PRO A 5 1.341 -3.985 -5.872 1.00 42.45 H new ATOM 0 HD2 PRO A 5 -0.274 -3.039 -3.894 1.00 32.32 H new ATOM 0 HD3 PRO A 5 0.127 -2.063 -5.293 1.00 32.32 H new ATOM 92 N THR A 6 -2.788 -5.463 -4.719 1.00 61.33 N ATOM 93 CA THR A 6 -3.513 -6.589 -4.144 1.00 25.14 C ATOM 94 C THR A 6 -5.009 -6.474 -4.411 1.00 21.23 C ATOM 95 O THR A 6 -5.653 -7.442 -4.818 1.00 15.33 O ATOM 96 CB THR A 6 -3.280 -6.689 -2.624 1.00 61.12 C ATOM 97 OG1 THR A 6 -1.885 -6.867 -2.353 1.00 33.52 O ATOM 98 CG2 THR A 6 -4.069 -7.846 -2.031 1.00 33.21 C ATOM 0 H THR A 6 -2.353 -4.847 -4.033 1.00 61.33 H new ATOM 0 HA THR A 6 -3.130 -7.490 -4.623 1.00 25.14 H new ATOM 0 HB THR A 6 -3.623 -5.762 -2.164 1.00 61.12 H new ATOM 0 HG1 THR A 6 -1.394 -6.064 -2.625 1.00 33.52 H new ATOM 0 HG21 THR A 6 -3.889 -7.897 -0.957 1.00 33.21 H new ATOM 0 HG22 THR A 6 -5.133 -7.693 -2.214 1.00 33.21 H new ATOM 0 HG23 THR A 6 -3.752 -8.779 -2.497 1.00 33.21 H new ATOM 106 N LEU A 7 -5.557 -5.286 -4.180 1.00 63.21 N ATOM 107 CA LEU A 7 -6.979 -5.044 -4.397 1.00 21.32 C ATOM 108 C LEU A 7 -7.238 -4.557 -5.819 1.00 21.41 C ATOM 109 O LEU A 7 -8.380 -4.528 -6.279 1.00 23.13 O ATOM 110 CB LEU A 7 -7.501 -4.017 -3.391 1.00 2.02 C ATOM 111 CG LEU A 7 -6.872 -2.625 -3.465 1.00 62.22 C ATOM 112 CD1 LEU A 7 -7.874 -1.615 -4.001 1.00 41.42 C ATOM 113 CD2 LEU A 7 -6.360 -2.197 -2.098 1.00 22.55 C ATOM 0 H LEU A 7 -5.038 -4.475 -3.842 1.00 63.21 H new ATOM 0 HA LEU A 7 -7.509 -5.986 -4.253 1.00 21.32 H new ATOM 0 HB2 LEU A 7 -8.577 -3.915 -3.531 1.00 2.02 H new ATOM 0 HB3 LEU A 7 -7.346 -4.411 -2.387 1.00 2.02 H new ATOM 0 HG LEU A 7 -6.026 -2.666 -4.151 1.00 62.22 H new ATOM 0 HD11 LEU A 7 -7.409 -0.630 -4.047 1.00 41.42 H new ATOM 0 HD12 LEU A 7 -8.192 -1.913 -5.000 1.00 41.42 H new ATOM 0 HD13 LEU A 7 -8.741 -1.577 -3.341 1.00 41.42 H new ATOM 0 HD21 LEU A 7 -5.916 -1.204 -2.170 1.00 22.55 H new ATOM 0 HD22 LEU A 7 -7.189 -2.173 -1.390 1.00 22.55 H new ATOM 0 HD23 LEU A 7 -5.608 -2.907 -1.753 1.00 22.55 H new ATOM 125 N LYS A 8 -6.170 -4.177 -6.512 1.00 71.54 N ATOM 126 CA LYS A 8 -6.280 -3.695 -7.884 1.00 2.11 C ATOM 127 C LYS A 8 -6.176 -4.849 -8.876 1.00 52.54 C ATOM 128 O LYS A 8 -7.125 -5.141 -9.604 1.00 51.25 O ATOM 129 CB LYS A 8 -5.189 -2.661 -8.171 1.00 64.24 C ATOM 130 CG LYS A 8 -5.411 -1.883 -9.457 1.00 34.13 C ATOM 131 CD LYS A 8 -4.460 -0.704 -9.567 1.00 1.55 C ATOM 132 CE LYS A 8 -5.115 0.478 -10.266 1.00 21.30 C ATOM 133 NZ LYS A 8 -5.729 1.426 -9.296 1.00 4.23 N ATOM 0 H LYS A 8 -5.218 -4.193 -6.146 1.00 71.54 H new ATOM 0 HA LYS A 8 -7.257 -3.226 -8.001 1.00 2.11 H new ATOM 0 HB2 LYS A 8 -5.135 -1.961 -7.337 1.00 64.24 H new ATOM 0 HB3 LYS A 8 -4.225 -3.167 -8.224 1.00 64.24 H new ATOM 0 HG2 LYS A 8 -5.272 -2.545 -10.312 1.00 34.13 H new ATOM 0 HG3 LYS A 8 -6.440 -1.526 -9.494 1.00 34.13 H new ATOM 0 HD2 LYS A 8 -4.134 -0.404 -8.571 1.00 1.55 H new ATOM 0 HD3 LYS A 8 -3.568 -1.005 -10.117 1.00 1.55 H new ATOM 0 HE2 LYS A 8 -4.371 1.003 -10.865 1.00 21.30 H new ATOM 0 HE3 LYS A 8 -5.880 0.115 -10.953 1.00 21.30 H new ATOM 0 HZ1 LYS A 8 -6.165 2.217 -9.812 1.00 4.23 H new ATOM 0 HZ2 LYS A 8 -6.457 0.932 -8.741 1.00 4.23 H new ATOM 0 HZ3 LYS A 8 -4.995 1.792 -8.656 1.00 4.23 H new ATOM 147 N TYR A 9 -5.019 -5.501 -8.899 1.00 74.12 N ATOM 148 CA TYR A 9 -4.792 -6.622 -9.803 1.00 71.32 C ATOM 149 C TYR A 9 -5.323 -7.921 -9.205 1.00 35.14 C ATOM 150 O TYR A 9 -5.975 -8.712 -9.887 1.00 62.21 O ATOM 151 CB TYR A 9 -3.300 -6.762 -10.111 1.00 32.34 C ATOM 152 CG TYR A 9 -2.973 -6.658 -11.583 1.00 71.12 C ATOM 153 CD1 TYR A 9 -2.753 -5.423 -12.180 1.00 50.30 C ATOM 154 CD2 TYR A 9 -2.885 -7.794 -12.378 1.00 30.33 C ATOM 155 CE1 TYR A 9 -2.455 -5.322 -13.525 1.00 65.42 C ATOM 156 CE2 TYR A 9 -2.586 -7.704 -13.723 1.00 44.42 C ATOM 157 CZ TYR A 9 -2.371 -6.466 -14.292 1.00 54.43 C ATOM 158 OH TYR A 9 -2.074 -6.371 -15.633 1.00 14.14 O ATOM 0 H TYR A 9 -4.224 -5.273 -8.302 1.00 74.12 H new ATOM 0 HA TYR A 9 -5.331 -6.423 -10.729 1.00 71.32 H new ATOM 0 HB2 TYR A 9 -2.752 -5.990 -9.570 1.00 32.34 H new ATOM 0 HB3 TYR A 9 -2.949 -7.724 -9.737 1.00 32.34 H new ATOM 0 HD1 TYR A 9 -2.816 -4.526 -11.582 1.00 50.30 H new ATOM 0 HD2 TYR A 9 -3.053 -8.765 -11.936 1.00 30.33 H new ATOM 0 HE1 TYR A 9 -2.289 -4.354 -13.973 1.00 65.42 H new ATOM 0 HE2 TYR A 9 -2.521 -8.598 -14.326 1.00 44.42 H new ATOM 0 HH TYR A 9 -2.052 -7.268 -16.027 1.00 14.14 H new ATOM 168 N PHE A 10 -5.041 -8.134 -7.924 1.00 0.54 N ATOM 169 CA PHE A 10 -5.489 -9.336 -7.231 1.00 54.00 C ATOM 170 C PHE A 10 -6.895 -9.147 -6.669 1.00 34.41 C ATOM 171 O PHE A 10 -7.482 -10.074 -6.111 1.00 53.23 O ATOM 172 CB PHE A 10 -4.520 -9.691 -6.102 1.00 21.31 C ATOM 173 CG PHE A 10 -3.606 -10.836 -6.435 1.00 2.34 C ATOM 174 CD1 PHE A 10 -4.015 -12.145 -6.243 1.00 34.35 C ATOM 175 CD2 PHE A 10 -2.337 -10.602 -6.939 1.00 4.31 C ATOM 176 CE1 PHE A 10 -3.177 -13.201 -6.548 1.00 42.20 C ATOM 177 CE2 PHE A 10 -1.494 -11.653 -7.247 1.00 21.14 C ATOM 178 CZ PHE A 10 -1.914 -12.954 -7.050 1.00 20.12 C ATOM 0 H PHE A 10 -4.504 -7.489 -7.344 1.00 0.54 H new ATOM 0 HA PHE A 10 -5.511 -10.154 -7.951 1.00 54.00 H new ATOM 0 HB2 PHE A 10 -3.919 -8.814 -5.861 1.00 21.31 H new ATOM 0 HB3 PHE A 10 -5.092 -9.941 -5.208 1.00 21.31 H new ATOM 0 HD1 PHE A 10 -5.001 -12.343 -5.850 1.00 34.35 H new ATOM 0 HD2 PHE A 10 -2.003 -9.587 -7.093 1.00 4.31 H new ATOM 0 HE1 PHE A 10 -3.509 -14.217 -6.394 1.00 42.20 H new ATOM 0 HE2 PHE A 10 -0.508 -11.457 -7.641 1.00 21.14 H new ATOM 0 HZ PHE A 10 -1.256 -13.777 -7.288 1.00 20.12 H new ATOM 188 N GLY A 11 -7.430 -7.939 -6.820 1.00 23.23 N ATOM 189 CA GLY A 11 -8.762 -7.650 -6.322 1.00 3.32 C ATOM 190 C GLY A 11 -9.785 -8.671 -6.777 1.00 14.13 C ATOM 191 O GLY A 11 -10.387 -9.365 -5.958 1.00 4.32 O ATOM 0 H GLY A 11 -6.965 -7.156 -7.278 1.00 23.23 H new ATOM 0 HA2 GLY A 11 -8.741 -7.622 -5.233 1.00 3.32 H new ATOM 0 HA3 GLY A 11 -9.066 -6.660 -6.661 1.00 3.32 H new ATOM 195 N GLY A 12 -9.986 -8.763 -8.088 1.00 44.50 N ATOM 196 CA GLY A 12 -10.946 -9.708 -8.628 1.00 3.45 C ATOM 197 C GLY A 12 -10.678 -11.129 -8.174 1.00 64.02 C ATOM 198 O GLY A 12 -11.584 -11.962 -8.151 1.00 64.45 O ATOM 0 H GLY A 12 -9.501 -8.200 -8.786 1.00 44.50 H new ATOM 0 HA2 GLY A 12 -11.951 -9.415 -8.322 1.00 3.45 H new ATOM 0 HA3 GLY A 12 -10.919 -9.666 -9.717 1.00 3.45 H new ATOM 202 N PHE A 13 -9.429 -11.408 -7.814 1.00 14.13 N ATOM 203 CA PHE A 13 -9.044 -12.740 -7.361 1.00 43.53 C ATOM 204 C PHE A 13 -9.394 -12.937 -5.889 1.00 54.34 C ATOM 205 O PHE A 13 -9.723 -14.042 -5.462 1.00 32.34 O ATOM 206 CB PHE A 13 -7.544 -12.959 -7.574 1.00 35.21 C ATOM 207 CG PHE A 13 -7.107 -14.377 -7.338 1.00 41.51 C ATOM 208 CD1 PHE A 13 -7.126 -14.919 -6.063 1.00 53.42 C ATOM 209 CD2 PHE A 13 -6.676 -15.167 -8.391 1.00 44.45 C ATOM 210 CE1 PHE A 13 -6.725 -16.223 -5.843 1.00 4.32 C ATOM 211 CE2 PHE A 13 -6.273 -16.471 -8.177 1.00 72.33 C ATOM 212 CZ PHE A 13 -6.297 -17.000 -6.901 1.00 44.33 C ATOM 0 H PHE A 13 -8.667 -10.730 -7.827 1.00 14.13 H new ATOM 0 HA PHE A 13 -9.599 -13.471 -7.949 1.00 43.53 H new ATOM 0 HB2 PHE A 13 -7.284 -12.672 -8.593 1.00 35.21 H new ATOM 0 HB3 PHE A 13 -6.990 -12.300 -6.905 1.00 35.21 H new ATOM 0 HD1 PHE A 13 -7.458 -14.315 -5.231 1.00 53.42 H new ATOM 0 HD2 PHE A 13 -6.655 -14.759 -9.391 1.00 44.45 H new ATOM 0 HE1 PHE A 13 -6.746 -16.634 -4.844 1.00 4.32 H new ATOM 0 HE2 PHE A 13 -5.939 -17.077 -9.007 1.00 72.33 H new ATOM 0 HZ PHE A 13 -5.982 -18.019 -6.731 1.00 44.33 H new ATOM 222 N ASN A 14 -9.321 -11.856 -5.120 1.00 1.42 N ATOM 223 CA ASN A 14 -9.629 -11.909 -3.695 1.00 73.04 C ATOM 224 C ASN A 14 -11.113 -12.183 -3.470 1.00 12.41 C ATOM 225 O ASN A 14 -11.548 -12.418 -2.342 1.00 42.13 O ATOM 226 CB ASN A 14 -9.232 -10.596 -3.017 1.00 34.41 C ATOM 227 CG ASN A 14 -7.733 -10.368 -3.032 1.00 33.02 C ATOM 228 OD1 ASN A 14 -7.248 -9.397 -3.613 1.00 22.31 O ATOM 229 ND2 ASN A 14 -6.992 -11.264 -2.391 1.00 70.41 N ATOM 0 H ASN A 14 -9.051 -10.933 -5.459 1.00 1.42 H new ATOM 0 HA ASN A 14 -9.056 -12.725 -3.254 1.00 73.04 H new ATOM 0 HB2 ASN A 14 -9.728 -9.766 -3.520 1.00 34.41 H new ATOM 0 HB3 ASN A 14 -9.586 -10.601 -1.986 1.00 34.41 H new ATOM 0 HD21 ASN A 14 -5.977 -11.163 -2.366 1.00 70.41 H new ATOM 0 HD22 ASN A 14 -7.437 -12.053 -1.923 1.00 70.41 H new ATOM 236 N PHE A 15 -11.886 -12.151 -4.551 1.00 0.34 N ATOM 237 CA PHE A 15 -13.321 -12.395 -4.471 1.00 55.24 C ATOM 238 C PHE A 15 -13.622 -13.576 -3.554 1.00 35.31 C ATOM 239 O PHE A 15 -14.652 -13.606 -2.880 1.00 74.54 O ATOM 240 CB PHE A 15 -13.893 -12.659 -5.866 1.00 11.11 C ATOM 241 CG PHE A 15 -14.863 -11.608 -6.325 1.00 33.21 C ATOM 242 CD1 PHE A 15 -14.734 -10.295 -5.903 1.00 3.14 C ATOM 243 CD2 PHE A 15 -15.905 -11.934 -7.179 1.00 44.30 C ATOM 244 CE1 PHE A 15 -15.626 -9.326 -6.323 1.00 24.40 C ATOM 245 CE2 PHE A 15 -16.799 -10.969 -7.603 1.00 74.31 C ATOM 246 CZ PHE A 15 -16.659 -9.664 -7.175 1.00 40.32 C ATOM 0 H PHE A 15 -11.542 -11.959 -5.492 1.00 0.34 H new ATOM 0 HA PHE A 15 -13.793 -11.505 -4.054 1.00 55.24 H new ATOM 0 HB2 PHE A 15 -13.072 -12.721 -6.581 1.00 11.11 H new ATOM 0 HB3 PHE A 15 -14.392 -13.628 -5.868 1.00 11.11 H new ATOM 0 HD1 PHE A 15 -13.927 -10.025 -5.238 1.00 3.14 H new ATOM 0 HD2 PHE A 15 -16.020 -12.953 -7.517 1.00 44.30 H new ATOM 0 HE1 PHE A 15 -15.515 -8.306 -5.985 1.00 24.40 H new ATOM 0 HE2 PHE A 15 -17.607 -11.236 -8.269 1.00 74.31 H new ATOM 0 HZ PHE A 15 -17.356 -8.909 -7.506 1.00 40.32 H new ATOM 256 N SER A 16 -12.716 -14.548 -3.534 1.00 21.21 N ATOM 257 CA SER A 16 -12.885 -15.735 -2.703 1.00 54.42 C ATOM 258 C SER A 16 -12.653 -15.405 -1.232 1.00 21.23 C ATOM 259 O SER A 16 -13.312 -15.956 -0.350 1.00 53.35 O ATOM 260 CB SER A 16 -11.923 -16.837 -3.149 1.00 22.00 C ATOM 261 OG SER A 16 -10.759 -16.288 -3.743 1.00 71.40 O ATOM 0 H SER A 16 -11.857 -14.537 -4.084 1.00 21.21 H new ATOM 0 HA SER A 16 -13.909 -16.088 -2.821 1.00 54.42 H new ATOM 0 HB2 SER A 16 -11.643 -17.449 -2.291 1.00 22.00 H new ATOM 0 HB3 SER A 16 -12.423 -17.494 -3.860 1.00 22.00 H new ATOM 0 HG SER A 16 -10.159 -17.013 -4.018 1.00 71.40 H new ATOM 267 N GLN A 17 -11.711 -14.504 -0.975 1.00 43.45 N ATOM 268 CA GLN A 17 -11.390 -14.101 0.389 1.00 52.02 C ATOM 269 C GLN A 17 -12.191 -12.868 0.795 1.00 44.12 C ATOM 270 O GLN A 17 -12.901 -12.881 1.801 1.00 41.34 O ATOM 271 CB GLN A 17 -9.893 -13.818 0.521 1.00 2.11 C ATOM 272 CG GLN A 17 -9.269 -14.416 1.772 1.00 43.53 C ATOM 273 CD GLN A 17 -7.823 -14.000 1.958 1.00 2.13 C ATOM 274 OE1 GLN A 17 -6.904 -14.788 1.733 1.00 71.15 O ATOM 275 NE2 GLN A 17 -7.613 -12.756 2.372 1.00 1.24 N ATOM 0 H GLN A 17 -11.156 -14.039 -1.694 1.00 43.45 H new ATOM 0 HA GLN A 17 -11.657 -14.921 1.056 1.00 52.02 H new ATOM 0 HB2 GLN A 17 -9.379 -14.212 -0.356 1.00 2.11 H new ATOM 0 HB3 GLN A 17 -9.735 -12.740 0.526 1.00 2.11 H new ATOM 0 HG2 GLN A 17 -9.847 -14.109 2.644 1.00 43.53 H new ATOM 0 HG3 GLN A 17 -9.326 -15.503 1.718 1.00 43.53 H new ATOM 0 HE21 GLN A 17 -8.404 -12.136 2.547 1.00 1.24 H new ATOM 0 HE22 GLN A 17 -6.661 -12.420 2.515 1.00 1.24 H new ATOM 284 N ILE A 18 -12.070 -11.805 0.007 1.00 55.12 N ATOM 285 CA ILE A 18 -12.784 -10.564 0.284 1.00 24.34 C ATOM 286 C ILE A 18 -14.274 -10.711 -0.003 1.00 10.21 C ATOM 287 O ILE A 18 -15.065 -9.813 0.289 1.00 31.03 O ATOM 288 CB ILE A 18 -12.224 -9.395 -0.548 1.00 34.23 C ATOM 289 CG1 ILE A 18 -12.407 -9.671 -2.042 1.00 11.54 C ATOM 290 CG2 ILE A 18 -10.756 -9.168 -0.221 1.00 40.52 C ATOM 291 CD1 ILE A 18 -13.265 -8.642 -2.745 1.00 32.40 C ATOM 0 H ILE A 18 -11.485 -11.778 -0.828 1.00 55.12 H new ATOM 0 HA ILE A 18 -12.641 -10.347 1.343 1.00 24.34 H new ATOM 0 HB ILE A 18 -12.776 -8.490 -0.295 1.00 34.23 H new ATOM 0 HG12 ILE A 18 -11.428 -9.704 -2.520 1.00 11.54 H new ATOM 0 HG13 ILE A 18 -12.857 -10.656 -2.169 1.00 11.54 H new ATOM 0 HG21 ILE A 18 -10.375 -8.339 -0.817 1.00 40.52 H new ATOM 0 HG22 ILE A 18 -10.651 -8.932 0.838 1.00 40.52 H new ATOM 0 HG23 ILE A 18 -10.189 -10.070 -0.450 1.00 40.52 H new ATOM 0 HD11 ILE A 18 -13.352 -8.900 -3.800 1.00 32.40 H new ATOM 0 HD12 ILE A 18 -14.257 -8.625 -2.293 1.00 32.40 H new ATOM 0 HD13 ILE A 18 -12.805 -7.658 -2.649 1.00 32.40 H new ATOM 303 N LEU A 19 -14.651 -11.849 -0.575 1.00 53.45 N ATOM 304 CA LEU A 19 -16.048 -12.115 -0.901 1.00 52.20 C ATOM 305 C LEU A 19 -16.976 -11.197 -0.112 1.00 2.51 C ATOM 306 O LEU A 19 -17.836 -10.526 -0.683 1.00 62.42 O ATOM 307 CB LEU A 19 -16.391 -13.577 -0.610 1.00 5.03 C ATOM 308 CG LEU A 19 -17.647 -14.121 -1.291 1.00 0.32 C ATOM 309 CD1 LEU A 19 -17.491 -14.087 -2.803 1.00 73.22 C ATOM 310 CD2 LEU A 19 -17.942 -15.536 -0.814 1.00 40.54 C ATOM 0 H LEU A 19 -14.009 -12.602 -0.823 1.00 53.45 H new ATOM 0 HA LEU A 19 -16.191 -11.919 -1.964 1.00 52.20 H new ATOM 0 HB2 LEU A 19 -15.544 -14.194 -0.909 1.00 5.03 H new ATOM 0 HB3 LEU A 19 -16.507 -13.695 0.467 1.00 5.03 H new ATOM 0 HG LEU A 19 -18.489 -13.485 -1.019 1.00 0.32 H new ATOM 0 HD11 LEU A 19 -18.395 -14.478 -3.271 1.00 73.22 H new ATOM 0 HD12 LEU A 19 -17.329 -13.060 -3.129 1.00 73.22 H new ATOM 0 HD13 LEU A 19 -16.638 -14.699 -3.095 1.00 73.22 H new ATOM 0 HD21 LEU A 19 -18.839 -15.907 -1.309 1.00 40.54 H new ATOM 0 HD22 LEU A 19 -17.100 -16.184 -1.055 1.00 40.54 H new ATOM 0 HD23 LEU A 19 -18.099 -15.531 0.265 1.00 40.54 H new TER 322 LEU A 19