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+ 153:sc= -0.16 (180deg=-0.838) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot -110:sc= -0.43 USER MOD Single : A 6 THR OG1 : rot 73:sc= 1.21 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= -0.395 K(o=-0.4,f=-2.5) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.012 0.277 -0.171 1.00 51.21 N ATOM 2 CA MET A 1 2.023 0.336 -1.242 1.00 22.45 C ATOM 3 C MET A 1 1.905 -1.012 -1.946 1.00 52.04 C ATOM 4 O MET A 1 1.953 -1.087 -3.174 1.00 42.21 O ATOM 5 CB MET A 1 2.398 1.422 -2.252 1.00 34.41 C ATOM 6 CG MET A 1 3.758 1.209 -2.897 1.00 13.14 C ATOM 7 SD MET A 1 4.685 2.744 -3.084 1.00 52.14 S ATOM 8 CE MET A 1 5.838 2.287 -4.377 1.00 12.23 C ATOM 0 H1 MET A 1 3.412 1.224 -0.015 1.00 51.21 H new ATOM 0 H2 MET A 1 2.557 -0.055 0.704 1.00 51.21 H new ATOM 0 H3 MET A 1 3.773 -0.381 -0.437 1.00 51.21 H new ATOM 0 HA MET A 1 1.057 0.581 -0.799 1.00 22.45 H new ATOM 0 HB2 MET A 1 1.637 1.460 -3.032 1.00 34.41 H new ATOM 0 HB3 MET A 1 2.390 2.390 -1.752 1.00 34.41 H new ATOM 0 HG2 MET A 1 4.337 0.511 -2.293 1.00 13.14 H new ATOM 0 HG3 MET A 1 3.624 0.749 -3.876 1.00 13.14 H new ATOM 0 HE1 MET A 1 6.483 3.135 -4.606 1.00 12.23 H new ATOM 0 HE2 MET A 1 6.447 1.448 -4.041 1.00 12.23 H new ATOM 0 HE3 MET A 1 5.286 1.999 -5.272 1.00 12.23 H new ATOM 18 N TRP A 2 1.750 -2.073 -1.162 1.00 40.35 N ATOM 19 CA TRP A 2 1.625 -3.418 -1.713 1.00 1.33 C ATOM 20 C TRP A 2 0.160 -3.814 -1.855 1.00 13.21 C ATOM 21 O TRP A 2 -0.194 -4.628 -2.708 1.00 21.53 O ATOM 22 CB TRP A 2 2.354 -4.425 -0.822 1.00 44.01 C ATOM 23 CG TRP A 2 3.685 -4.846 -1.368 1.00 61.31 C ATOM 24 CD1 TRP A 2 4.597 -4.055 -2.007 1.00 12.14 C ATOM 25 CD2 TRP A 2 4.252 -6.160 -1.325 1.00 72.43 C ATOM 26 NE1 TRP A 2 5.696 -4.798 -2.363 1.00 43.02 N ATOM 27 CE2 TRP A 2 5.510 -6.092 -1.956 1.00 33.42 C ATOM 28 CE3 TRP A 2 3.820 -7.387 -0.814 1.00 24.21 C ATOM 29 CZ2 TRP A 2 6.337 -7.205 -2.088 1.00 53.42 C ATOM 30 CZ3 TRP A 2 4.642 -8.490 -0.946 1.00 62.24 C ATOM 31 CH2 TRP A 2 5.889 -8.393 -1.579 1.00 0.05 C ATOM 0 H TRP A 2 1.708 -2.028 -0.144 1.00 40.35 H new ATOM 0 HA TRP A 2 2.081 -3.422 -2.703 1.00 1.33 H new ATOM 0 HB2 TRP A 2 2.496 -3.988 0.167 1.00 44.01 H new ATOM 0 HB3 TRP A 2 1.726 -5.307 -0.694 1.00 44.01 H new ATOM 0 HD1 TRP A 2 4.472 -3.000 -2.203 1.00 12.14 H new ATOM 0 HE1 TRP A 2 6.518 -4.443 -2.852 1.00 43.02 H new ATOM 0 HE3 TRP A 2 2.861 -7.472 -0.325 1.00 24.21 H new ATOM 0 HZ2 TRP A 2 7.298 -7.133 -2.575 1.00 53.42 H new ATOM 0 HZ3 TRP A 2 4.318 -9.443 -0.555 1.00 62.24 H new ATOM 0 HH2 TRP A 2 6.508 -9.274 -1.667 1.00 0.05 H new ATOM 42 N LYS A 3 -0.690 -3.233 -1.015 1.00 0.32 N ATOM 43 CA LYS A 3 -2.118 -3.524 -1.047 1.00 54.45 C ATOM 44 C LYS A 3 -2.788 -2.829 -2.229 1.00 32.11 C ATOM 45 O LYS A 3 -3.822 -3.280 -2.724 1.00 24.51 O ATOM 46 CB LYS A 3 -2.780 -3.081 0.260 1.00 61.23 C ATOM 47 CG LYS A 3 -2.605 -1.602 0.560 1.00 74.54 C ATOM 48 CD LYS A 3 -2.115 -1.376 1.980 1.00 44.43 C ATOM 49 CE LYS A 3 -0.679 -1.846 2.155 1.00 21.21 C ATOM 50 NZ LYS A 3 -0.061 -1.294 3.392 1.00 14.25 N ATOM 0 H LYS A 3 -0.414 -2.557 -0.303 1.00 0.32 H new ATOM 0 HA LYS A 3 -2.241 -4.601 -1.163 1.00 54.45 H new ATOM 0 HB2 LYS A 3 -3.845 -3.310 0.214 1.00 61.23 H new ATOM 0 HB3 LYS A 3 -2.364 -3.662 1.083 1.00 61.23 H new ATOM 0 HG2 LYS A 3 -1.895 -1.168 -0.144 1.00 74.54 H new ATOM 0 HG3 LYS A 3 -3.554 -1.086 0.415 1.00 74.54 H new ATOM 0 HD2 LYS A 3 -2.185 -0.316 2.226 1.00 44.43 H new ATOM 0 HD3 LYS A 3 -2.761 -1.908 2.678 1.00 44.43 H new ATOM 0 HE2 LYS A 3 -0.655 -2.935 2.192 1.00 21.21 H new ATOM 0 HE3 LYS A 3 -0.090 -1.544 1.289 1.00 21.21 H new ATOM 0 HZ1 LYS A 3 0.917 -1.638 3.475 1.00 14.25 H new ATOM 0 HZ2 LYS A 3 -0.060 -0.255 3.346 1.00 14.25 H new ATOM 0 HZ3 LYS A 3 -0.608 -1.603 4.221 1.00 14.25 H new ATOM 64 N THR A 4 -2.192 -1.729 -2.678 1.00 54.14 N ATOM 65 CA THR A 4 -2.731 -0.973 -3.802 1.00 0.43 C ATOM 66 C THR A 4 -2.978 -1.876 -5.005 1.00 13.25 C ATOM 67 O THR A 4 -4.103 -2.014 -5.487 1.00 4.11 O ATOM 68 CB THR A 4 -1.783 0.168 -4.217 1.00 41.21 C ATOM 69 OG1 THR A 4 -0.570 0.097 -3.460 1.00 64.00 O ATOM 70 CG2 THR A 4 -2.441 1.523 -4.004 1.00 2.21 C ATOM 0 H THR A 4 -1.336 -1.342 -2.281 1.00 54.14 H new ATOM 0 HA THR A 4 -3.678 -0.547 -3.471 1.00 0.43 H new ATOM 0 HB THR A 4 -1.556 0.055 -5.277 1.00 41.21 H new ATOM 0 HG1 THR A 4 -0.532 0.848 -2.832 1.00 64.00 H new ATOM 0 HG21 THR A 4 -1.753 2.313 -4.304 1.00 2.21 H new ATOM 0 HG22 THR A 4 -3.349 1.585 -4.605 1.00 2.21 H new ATOM 0 HG23 THR A 4 -2.694 1.643 -2.951 1.00 2.21 H new ATOM 78 N PRO A 5 -1.905 -2.507 -5.502 1.00 24.40 N ATOM 79 CA PRO A 5 -1.981 -3.410 -6.655 1.00 3.14 C ATOM 80 C PRO A 5 -2.714 -4.706 -6.328 1.00 70.43 C ATOM 81 O PRO A 5 -3.139 -5.435 -7.226 1.00 24.23 O ATOM 82 CB PRO A 5 -0.512 -3.694 -6.980 1.00 52.34 C ATOM 83 CG PRO A 5 0.209 -3.483 -5.694 1.00 32.12 C ATOM 84 CD PRO A 5 -0.534 -2.389 -4.977 1.00 62.51 C ATOM 0 HA PRO A 5 -2.538 -2.969 -7.482 1.00 3.14 H new ATOM 0 HB2 PRO A 5 -0.377 -4.712 -7.347 1.00 52.34 H new ATOM 0 HB3 PRO A 5 -0.142 -3.024 -7.756 1.00 52.34 H new ATOM 0 HG2 PRO A 5 0.225 -4.397 -5.101 1.00 32.12 H new ATOM 0 HG3 PRO A 5 1.247 -3.199 -5.870 1.00 32.12 H new ATOM 0 HD2 PRO A 5 -0.505 -2.525 -3.896 1.00 62.51 H new ATOM 0 HD3 PRO A 5 -0.106 -1.409 -5.187 1.00 62.51 H new ATOM 92 N THR A 6 -2.861 -4.989 -5.038 1.00 22.44 N ATOM 93 CA THR A 6 -3.542 -6.198 -4.593 1.00 33.42 C ATOM 94 C THR A 6 -5.038 -6.123 -4.878 1.00 1.12 C ATOM 95 O THR A 6 -5.670 -7.129 -5.201 1.00 35.33 O ATOM 96 CB THR A 6 -3.330 -6.441 -3.087 1.00 21.33 C ATOM 97 OG1 THR A 6 -1.932 -6.562 -2.802 1.00 43.33 O ATOM 98 CG2 THR A 6 -4.055 -7.700 -2.634 1.00 2.30 C ATOM 0 H THR A 6 -2.517 -4.397 -4.282 1.00 22.44 H new ATOM 0 HA THR A 6 -3.109 -7.028 -5.152 1.00 33.42 H new ATOM 0 HB THR A 6 -3.739 -5.589 -2.544 1.00 21.33 H new ATOM 0 HG1 THR A 6 -1.508 -5.681 -2.865 1.00 43.33 H new ATOM 0 HG21 THR A 6 -3.890 -7.851 -1.567 1.00 2.30 H new ATOM 0 HG22 THR A 6 -5.123 -7.594 -2.825 1.00 2.30 H new ATOM 0 HG23 THR A 6 -3.672 -8.559 -3.185 1.00 2.30 H new ATOM 106 N LEU A 7 -5.599 -4.925 -4.757 1.00 45.43 N ATOM 107 CA LEU A 7 -7.021 -4.717 -5.003 1.00 75.41 C ATOM 108 C LEU A 7 -7.276 -4.362 -6.464 1.00 44.25 C ATOM 109 O LEU A 7 -8.414 -4.385 -6.932 1.00 34.42 O ATOM 110 CB LEU A 7 -7.560 -3.610 -4.096 1.00 1.32 C ATOM 111 CG LEU A 7 -8.091 -4.057 -2.734 1.00 13.14 C ATOM 112 CD1 LEU A 7 -6.990 -4.723 -1.923 1.00 40.42 C ATOM 113 CD2 LEU A 7 -8.674 -2.874 -1.974 1.00 73.11 C ATOM 0 H LEU A 7 -5.090 -4.082 -4.490 1.00 45.43 H new ATOM 0 HA LEU A 7 -7.542 -5.648 -4.779 1.00 75.41 H new ATOM 0 HB2 LEU A 7 -6.765 -2.883 -3.933 1.00 1.32 H new ATOM 0 HB3 LEU A 7 -8.361 -3.093 -4.624 1.00 1.32 H new ATOM 0 HG LEU A 7 -8.885 -4.786 -2.897 1.00 13.14 H new ATOM 0 HD11 LEU A 7 -7.387 -5.034 -0.957 1.00 40.42 H new ATOM 0 HD12 LEU A 7 -6.619 -5.595 -2.461 1.00 40.42 H new ATOM 0 HD13 LEU A 7 -6.174 -4.017 -1.769 1.00 40.42 H new ATOM 0 HD21 LEU A 7 -9.047 -3.211 -1.007 1.00 73.11 H new ATOM 0 HD22 LEU A 7 -7.900 -2.122 -1.822 1.00 73.11 H new ATOM 0 HD23 LEU A 7 -9.493 -2.441 -2.548 1.00 73.11 H new ATOM 125 N LYS A 8 -6.207 -4.034 -7.183 1.00 22.33 N ATOM 126 CA LYS A 8 -6.312 -3.677 -8.592 1.00 62.15 C ATOM 127 C LYS A 8 -6.190 -4.913 -9.478 1.00 34.45 C ATOM 128 O LYS A 8 -7.131 -5.279 -10.182 1.00 74.03 O ATOM 129 CB LYS A 8 -5.229 -2.662 -8.965 1.00 3.04 C ATOM 130 CG LYS A 8 -5.411 -2.056 -10.346 1.00 34.45 C ATOM 131 CD LYS A 8 -5.203 -0.551 -10.326 1.00 64.45 C ATOM 132 CE LYS A 8 -6.383 0.167 -9.690 1.00 64.00 C ATOM 133 NZ LYS A 8 -5.956 1.388 -8.952 1.00 20.23 N ATOM 0 H LYS A 8 -5.257 -4.008 -6.812 1.00 22.33 H new ATOM 0 HA LYS A 8 -7.293 -3.230 -8.754 1.00 62.15 H new ATOM 0 HB2 LYS A 8 -5.223 -1.862 -8.225 1.00 3.04 H new ATOM 0 HB3 LYS A 8 -4.255 -3.149 -8.917 1.00 3.04 H new ATOM 0 HG2 LYS A 8 -4.706 -2.513 -11.041 1.00 34.45 H new ATOM 0 HG3 LYS A 8 -6.412 -2.281 -10.714 1.00 34.45 H new ATOM 0 HD2 LYS A 8 -4.293 -0.316 -9.775 1.00 64.45 H new ATOM 0 HD3 LYS A 8 -5.061 -0.189 -11.344 1.00 64.45 H new ATOM 0 HE2 LYS A 8 -7.101 0.442 -10.463 1.00 64.00 H new ATOM 0 HE3 LYS A 8 -6.895 -0.510 -9.006 1.00 64.00 H new ATOM 0 HZ1 LYS A 8 -6.789 1.849 -8.533 1.00 20.23 H new ATOM 0 HZ2 LYS A 8 -5.291 1.123 -8.198 1.00 20.23 H new ATOM 0 HZ3 LYS A 8 -5.490 2.046 -9.609 1.00 20.23 H new ATOM 147 N TYR A 9 -5.027 -5.554 -9.435 1.00 53.31 N ATOM 148 CA TYR A 9 -4.783 -6.749 -10.234 1.00 51.30 C ATOM 149 C TYR A 9 -5.307 -7.994 -9.525 1.00 64.24 C ATOM 150 O TYR A 9 -5.946 -8.849 -10.139 1.00 24.43 O ATOM 151 CB TYR A 9 -3.288 -6.901 -10.518 1.00 41.34 C ATOM 152 CG TYR A 9 -2.958 -6.992 -11.991 1.00 42.32 C ATOM 153 CD1 TYR A 9 -2.978 -8.213 -12.654 1.00 2.42 C ATOM 154 CD2 TYR A 9 -2.627 -5.856 -12.720 1.00 41.03 C ATOM 155 CE1 TYR A 9 -2.676 -8.300 -13.999 1.00 31.30 C ATOM 156 CE2 TYR A 9 -2.325 -5.934 -14.066 1.00 52.02 C ATOM 157 CZ TYR A 9 -2.351 -7.158 -14.701 1.00 23.32 C ATOM 158 OH TYR A 9 -2.051 -7.241 -16.041 1.00 60.33 O ATOM 0 H TYR A 9 -4.239 -5.266 -8.855 1.00 53.31 H new ATOM 0 HA TYR A 9 -5.316 -6.639 -11.178 1.00 51.30 H new ATOM 0 HB2 TYR A 9 -2.757 -6.053 -10.087 1.00 41.34 H new ATOM 0 HB3 TYR A 9 -2.920 -7.796 -10.016 1.00 41.34 H new ATOM 0 HD1 TYR A 9 -3.234 -9.109 -12.108 1.00 2.42 H new ATOM 0 HD2 TYR A 9 -2.605 -4.896 -12.226 1.00 41.03 H new ATOM 0 HE1 TYR A 9 -2.694 -9.257 -14.499 1.00 31.30 H new ATOM 0 HE2 TYR A 9 -2.070 -5.041 -14.618 1.00 52.02 H new ATOM 0 HH TYR A 9 -1.845 -6.347 -16.386 1.00 60.33 H new ATOM 168 N PHE A 10 -5.031 -8.089 -8.229 1.00 13.22 N ATOM 169 CA PHE A 10 -5.473 -9.229 -7.435 1.00 35.24 C ATOM 170 C PHE A 10 -6.885 -9.005 -6.899 1.00 43.25 C ATOM 171 O PHE A 10 -7.467 -9.883 -6.264 1.00 64.35 O ATOM 172 CB PHE A 10 -4.508 -9.474 -6.273 1.00 12.42 C ATOM 173 CG PHE A 10 -3.581 -10.634 -6.498 1.00 1.52 C ATOM 174 CD1 PHE A 10 -3.981 -11.926 -6.196 1.00 44.55 C ATOM 175 CD2 PHE A 10 -2.310 -10.432 -7.011 1.00 61.01 C ATOM 176 CE1 PHE A 10 -3.129 -12.994 -6.402 1.00 21.42 C ATOM 177 CE2 PHE A 10 -1.454 -11.497 -7.219 1.00 22.20 C ATOM 178 CZ PHE A 10 -1.865 -12.780 -6.915 1.00 25.22 C ATOM 0 H PHE A 10 -4.503 -7.390 -7.706 1.00 13.22 H new ATOM 0 HA PHE A 10 -5.483 -10.107 -8.081 1.00 35.24 H new ATOM 0 HB2 PHE A 10 -3.917 -8.574 -6.106 1.00 12.42 H new ATOM 0 HB3 PHE A 10 -5.084 -9.650 -5.364 1.00 12.42 H new ATOM 0 HD1 PHE A 10 -4.969 -12.100 -5.796 1.00 44.55 H new ATOM 0 HD2 PHE A 10 -1.984 -9.431 -7.251 1.00 61.01 H new ATOM 0 HE1 PHE A 10 -3.452 -13.996 -6.162 1.00 21.42 H new ATOM 0 HE2 PHE A 10 -0.465 -11.326 -7.619 1.00 22.20 H new ATOM 0 HZ PHE A 10 -1.199 -13.614 -7.078 1.00 25.22 H new ATOM 188 N GLY A 11 -7.429 -7.820 -7.161 1.00 32.21 N ATOM 189 CA GLY A 11 -8.767 -7.500 -6.698 1.00 60.34 C ATOM 190 C GLY A 11 -9.778 -8.570 -7.063 1.00 44.40 C ATOM 191 O GLY A 11 -10.517 -9.053 -6.207 1.00 23.04 O ATOM 0 H GLY A 11 -6.967 -7.077 -7.685 1.00 32.21 H new ATOM 0 HA2 GLY A 11 -8.753 -7.372 -5.616 1.00 60.34 H new ATOM 0 HA3 GLY A 11 -9.079 -6.548 -7.128 1.00 60.34 H new ATOM 195 N GLY A 12 -9.812 -8.939 -8.340 1.00 24.11 N ATOM 196 CA GLY A 12 -10.744 -9.954 -8.794 1.00 32.01 C ATOM 197 C GLY A 12 -10.445 -11.320 -8.208 1.00 51.23 C ATOM 198 O GLY A 12 -11.329 -12.173 -8.120 1.00 44.33 O ATOM 0 H GLY A 12 -9.211 -8.553 -9.068 1.00 24.11 H new ATOM 0 HA2 GLY A 12 -11.758 -9.660 -8.522 1.00 32.01 H new ATOM 0 HA3 GLY A 12 -10.710 -10.013 -9.882 1.00 32.01 H new ATOM 202 N PHE A 13 -9.195 -11.529 -7.808 1.00 73.40 N ATOM 203 CA PHE A 13 -8.781 -12.803 -7.230 1.00 50.42 C ATOM 204 C PHE A 13 -9.151 -12.875 -5.752 1.00 34.13 C ATOM 205 O PHE A 13 -9.456 -13.946 -5.229 1.00 73.33 O ATOM 206 CB PHE A 13 -7.273 -12.997 -7.400 1.00 21.21 C ATOM 207 CG PHE A 13 -6.800 -14.373 -7.025 1.00 40.40 C ATOM 208 CD1 PHE A 13 -6.825 -14.792 -5.705 1.00 35.42 C ATOM 209 CD2 PHE A 13 -6.331 -15.246 -7.993 1.00 5.12 C ATOM 210 CE1 PHE A 13 -6.390 -16.057 -5.357 1.00 71.22 C ATOM 211 CE2 PHE A 13 -5.894 -16.512 -7.651 1.00 72.32 C ATOM 212 CZ PHE A 13 -5.925 -16.919 -6.332 1.00 11.44 C ATOM 0 H PHE A 13 -8.452 -10.834 -7.873 1.00 73.40 H new ATOM 0 HA PHE A 13 -9.305 -13.601 -7.757 1.00 50.42 H new ATOM 0 HB2 PHE A 13 -7.004 -12.799 -8.438 1.00 21.21 H new ATOM 0 HB3 PHE A 13 -6.749 -12.262 -6.789 1.00 21.21 H new ATOM 0 HD1 PHE A 13 -7.188 -14.123 -4.939 1.00 35.42 H new ATOM 0 HD2 PHE A 13 -6.307 -14.934 -9.027 1.00 5.12 H new ATOM 0 HE1 PHE A 13 -6.413 -16.371 -4.324 1.00 71.22 H new ATOM 0 HE2 PHE A 13 -5.529 -17.182 -8.415 1.00 72.32 H new ATOM 0 HZ PHE A 13 -5.587 -17.909 -6.063 1.00 11.44 H new ATOM 222 N ASN A 14 -9.122 -11.727 -5.083 1.00 45.34 N ATOM 223 CA ASN A 14 -9.453 -11.659 -3.665 1.00 23.13 C ATOM 224 C ASN A 14 -10.932 -11.954 -3.437 1.00 31.52 C ATOM 225 O ASN A 14 -11.380 -12.097 -2.299 1.00 24.32 O ATOM 226 CB ASN A 14 -9.104 -10.279 -3.103 1.00 73.15 C ATOM 227 CG ASN A 14 -7.612 -10.007 -3.122 1.00 35.31 C ATOM 228 OD1 ASN A 14 -7.144 -9.098 -3.807 1.00 54.12 O ATOM 229 ND2 ASN A 14 -6.858 -10.797 -2.367 1.00 20.22 N ATOM 0 H ASN A 14 -8.872 -10.831 -5.501 1.00 45.34 H new ATOM 0 HA ASN A 14 -8.865 -12.415 -3.144 1.00 23.13 H new ATOM 0 HB2 ASN A 14 -9.618 -9.513 -3.684 1.00 73.15 H new ATOM 0 HB3 ASN A 14 -9.471 -10.203 -2.080 1.00 73.15 H new ATOM 0 HD21 ASN A 14 -5.847 -10.662 -2.339 1.00 20.22 H new ATOM 0 HD22 ASN A 14 -7.289 -11.538 -1.815 1.00 20.22 H new ATOM 236 N PHE A 15 -11.686 -12.045 -4.527 1.00 75.21 N ATOM 237 CA PHE A 15 -13.116 -12.323 -4.447 1.00 23.31 C ATOM 238 C PHE A 15 -13.400 -13.423 -3.428 1.00 5.24 C ATOM 239 O PHE A 15 -14.439 -13.420 -2.769 1.00 34.11 O ATOM 240 CB PHE A 15 -13.655 -12.733 -5.819 1.00 10.40 C ATOM 241 CG PHE A 15 -14.646 -11.758 -6.389 1.00 30.24 C ATOM 242 CD1 PHE A 15 -14.561 -10.408 -6.089 1.00 62.21 C ATOM 243 CD2 PHE A 15 -15.663 -12.193 -7.223 1.00 52.43 C ATOM 244 CE1 PHE A 15 -15.471 -9.509 -6.612 1.00 1.21 C ATOM 245 CE2 PHE A 15 -16.576 -11.298 -7.749 1.00 42.14 C ATOM 246 CZ PHE A 15 -16.480 -9.955 -7.442 1.00 54.43 C ATOM 0 H PHE A 15 -11.331 -11.930 -5.476 1.00 75.21 H new ATOM 0 HA PHE A 15 -13.620 -11.412 -4.123 1.00 23.31 H new ATOM 0 HB2 PHE A 15 -12.820 -12.838 -6.512 1.00 10.40 H new ATOM 0 HB3 PHE A 15 -14.126 -13.712 -5.738 1.00 10.40 H new ATOM 0 HD1 PHE A 15 -13.774 -10.054 -5.439 1.00 62.21 H new ATOM 0 HD2 PHE A 15 -15.743 -13.242 -7.465 1.00 52.43 H new ATOM 0 HE1 PHE A 15 -15.393 -8.459 -6.372 1.00 1.21 H new ATOM 0 HE2 PHE A 15 -17.364 -11.649 -8.399 1.00 42.14 H new ATOM 0 HZ PHE A 15 -17.193 -9.255 -7.851 1.00 54.43 H new ATOM 256 N SER A 16 -12.467 -14.362 -3.304 1.00 72.14 N ATOM 257 CA SER A 16 -12.618 -15.471 -2.369 1.00 41.32 C ATOM 258 C SER A 16 -12.421 -14.999 -0.932 1.00 25.54 C ATOM 259 O SER A 16 -13.080 -15.485 -0.013 1.00 2.33 O ATOM 260 CB SER A 16 -11.617 -16.581 -2.696 1.00 13.12 C ATOM 261 OG SER A 16 -12.252 -17.661 -3.357 1.00 73.43 O ATOM 0 H SER A 16 -11.599 -14.377 -3.839 1.00 72.14 H new ATOM 0 HA SER A 16 -13.630 -15.864 -2.469 1.00 41.32 H new ATOM 0 HB2 SER A 16 -10.821 -16.183 -3.325 1.00 13.12 H new ATOM 0 HB3 SER A 16 -11.150 -16.936 -1.777 1.00 13.12 H new ATOM 0 HG SER A 16 -11.591 -18.356 -3.557 1.00 73.43 H new ATOM 267 N GLN A 17 -11.508 -14.051 -0.747 1.00 12.24 N ATOM 268 CA GLN A 17 -11.223 -13.514 0.579 1.00 60.12 C ATOM 269 C GLN A 17 -12.064 -12.273 0.856 1.00 15.31 C ATOM 270 O GLN A 17 -12.792 -12.213 1.848 1.00 73.44 O ATOM 271 CB GLN A 17 -9.737 -13.176 0.706 1.00 24.13 C ATOM 272 CG GLN A 17 -9.116 -13.645 2.012 1.00 1.34 C ATOM 273 CD GLN A 17 -7.602 -13.576 1.997 1.00 65.14 C ATOM 274 OE1 GLN A 17 -6.927 -14.561 1.695 1.00 30.32 O ATOM 275 NE2 GLN A 17 -7.058 -12.409 2.322 1.00 51.13 N ATOM 0 H GLN A 17 -10.953 -13.639 -1.497 1.00 12.24 H new ATOM 0 HA GLN A 17 -11.480 -14.276 1.315 1.00 60.12 H new ATOM 0 HB2 GLN A 17 -9.198 -13.628 -0.126 1.00 24.13 H new ATOM 0 HB3 GLN A 17 -9.610 -12.097 0.620 1.00 24.13 H new ATOM 0 HG2 GLN A 17 -9.496 -13.033 2.830 1.00 1.34 H new ATOM 0 HG3 GLN A 17 -9.427 -14.671 2.210 1.00 1.34 H new ATOM 0 HE21 GLN A 17 -7.655 -11.618 2.566 1.00 51.13 H new ATOM 0 HE22 GLN A 17 -6.044 -12.303 2.328 1.00 51.13 H new ATOM 284 N ILE A 18 -11.959 -11.284 -0.025 1.00 54.12 N ATOM 285 CA ILE A 18 -12.712 -10.044 0.125 1.00 65.40 C ATOM 286 C ILE A 18 -14.192 -10.261 -0.169 1.00 51.30 C ATOM 287 O ILE A 18 -15.013 -9.363 0.027 1.00 21.40 O ATOM 288 CB ILE A 18 -12.171 -8.942 -0.804 1.00 41.25 C ATOM 289 CG1 ILE A 18 -12.321 -9.360 -2.269 1.00 4.14 C ATOM 290 CG2 ILE A 18 -10.715 -8.642 -0.480 1.00 31.03 C ATOM 291 CD1 ILE A 18 -13.196 -8.428 -3.077 1.00 10.23 C ATOM 0 H ILE A 18 -11.360 -11.317 -0.850 1.00 54.12 H new ATOM 0 HA ILE A 18 -12.593 -9.725 1.161 1.00 65.40 H new ATOM 0 HB ILE A 18 -12.753 -8.034 -0.643 1.00 41.25 H new ATOM 0 HG12 ILE A 18 -11.333 -9.407 -2.728 1.00 4.14 H new ATOM 0 HG13 ILE A 18 -12.740 -10.365 -2.310 1.00 4.14 H new ATOM 0 HG21 ILE A 18 -10.348 -7.861 -1.146 1.00 31.03 H new ATOM 0 HG22 ILE A 18 -10.634 -8.306 0.554 1.00 31.03 H new ATOM 0 HG23 ILE A 18 -10.119 -9.544 -0.616 1.00 31.03 H new ATOM 0 HD11 ILE A 18 -13.257 -8.786 -4.105 1.00 10.23 H new ATOM 0 HD12 ILE A 18 -14.195 -8.399 -2.643 1.00 10.23 H new ATOM 0 HD13 ILE A 18 -12.767 -7.426 -3.067 1.00 10.23 H new ATOM 303 N LEU A 19 -14.528 -11.457 -0.639 1.00 24.23 N ATOM 304 CA LEU A 19 -15.911 -11.793 -0.958 1.00 63.43 C ATOM 305 C LEU A 19 -16.877 -10.834 -0.272 1.00 10.54 C ATOM 306 O LEU A 19 -17.469 -11.162 0.757 1.00 44.05 O ATOM 307 CB LEU A 19 -16.217 -13.232 -0.537 1.00 10.41 C ATOM 308 CG LEU A 19 -17.445 -13.873 -1.183 1.00 74.22 C ATOM 309 CD1 LEU A 19 -17.264 -13.976 -2.690 1.00 2.53 C ATOM 310 CD2 LEU A 19 -17.709 -15.246 -0.582 1.00 1.25 C ATOM 0 H LEU A 19 -13.862 -12.210 -0.808 1.00 24.23 H new ATOM 0 HA LEU A 19 -16.042 -11.701 -2.036 1.00 63.43 H new ATOM 0 HB2 LEU A 19 -15.348 -13.849 -0.765 1.00 10.41 H new ATOM 0 HB3 LEU A 19 -16.348 -13.253 0.545 1.00 10.41 H new ATOM 0 HG LEU A 19 -18.308 -13.238 -0.984 1.00 74.22 H new ATOM 0 HD11 LEU A 19 -18.148 -14.435 -3.132 1.00 2.53 H new ATOM 0 HD12 LEU A 19 -17.124 -12.979 -3.109 1.00 2.53 H new ATOM 0 HD13 LEU A 19 -16.389 -14.588 -2.910 1.00 2.53 H new ATOM 0 HD21 LEU A 19 -18.587 -15.687 -1.054 1.00 1.25 H new ATOM 0 HD22 LEU A 19 -16.845 -15.889 -0.750 1.00 1.25 H new ATOM 0 HD23 LEU A 19 -17.884 -15.147 0.489 1.00 1.25 H new TER 322 LEU A 19