USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 246 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 LYS N :NH3+ -161:sc=-0.00555 (180deg=-0.143) USER MOD Single : A 1 LYS NZ :NH3+ -162:sc= -0.0179 (180deg=-0.234) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.462 K(o=-0.46,f=-3.2!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -132:sc= -0.197 (180deg=-0.574) USER MOD Single : A 27 LYS NZ :NH3+ -166:sc= -0.0259 (180deg=-0.367) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -16.689 -3.075 -5.845 1.00 0.00 N ATOM 2 CA LYS A 1 -17.212 -3.005 -4.457 1.00 0.00 C ATOM 3 C LYS A 1 -17.323 -1.559 -3.982 1.00 0.00 C ATOM 4 O LYS A 1 -16.381 -1.009 -3.412 1.00 0.00 O ATOM 5 CB LYS A 1 -16.272 -3.789 -3.541 1.00 0.00 C ATOM 6 CG LYS A 1 -16.197 -5.273 -3.873 1.00 0.00 C ATOM 7 CD LYS A 1 -14.787 -5.688 -4.263 1.00 0.00 C ATOM 8 CE LYS A 1 -14.618 -7.198 -4.218 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.630 -7.717 -2.822 1.00 0.00 N ATOM 0 H1 LYS A 1 -16.919 -4.002 -6.256 1.00 0.00 H new ATOM 0 H2 LYS A 1 -17.124 -2.324 -6.418 1.00 0.00 H new ATOM 0 H3 LYS A 1 -15.657 -2.948 -5.834 1.00 0.00 H new ATOM 0 HA LYS A 1 -18.212 -3.438 -4.430 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -15.272 -3.359 -3.606 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -16.602 -3.672 -2.509 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -16.524 -5.856 -3.012 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -16.883 -5.499 -4.690 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.565 -5.326 -5.267 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -14.069 -5.220 -3.589 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.419 -7.670 -4.788 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -13.679 -7.473 -4.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.217 -8.671 -2.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -14.072 -7.086 -2.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -15.609 -7.756 -2.475 1.00 0.00 H new ATOM 25 N ARG A 2 -18.480 -0.949 -4.222 1.00 0.00 N ATOM 26 CA ARG A 2 -18.713 0.433 -3.820 1.00 0.00 C ATOM 27 C ARG A 2 -17.710 1.368 -4.485 1.00 0.00 C ATOM 28 O ARG A 2 -17.257 2.342 -3.881 1.00 0.00 O ATOM 29 CB ARG A 2 -18.622 0.566 -2.298 1.00 0.00 C ATOM 30 CG ARG A 2 -19.496 1.673 -1.731 1.00 0.00 C ATOM 31 CD ARG A 2 -19.558 1.611 -0.213 1.00 0.00 C ATOM 32 NE ARG A 2 -18.233 1.701 0.392 1.00 0.00 N ATOM 33 CZ ARG A 2 -18.019 2.014 1.669 1.00 0.00 C ATOM 34 NH1 ARG A 2 -19.040 2.270 2.476 1.00 0.00 N ATOM 35 NH2 ARG A 2 -16.781 2.068 2.139 1.00 0.00 N ATOM 0 H ARG A 2 -19.270 -1.390 -4.693 1.00 0.00 H new ATOM 0 HA ARG A 2 -19.715 0.716 -4.142 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -18.908 -0.381 -1.841 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -17.585 0.754 -2.019 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -19.105 2.642 -2.041 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -20.502 1.590 -2.141 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -20.182 2.424 0.158 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -20.034 0.679 0.093 1.00 0.00 H new ATOM 0 HE ARG A 2 -17.423 1.513 -0.198 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -19.995 2.228 2.120 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -18.870 2.509 3.453 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -15.993 1.870 1.523 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -16.617 2.308 3.117 1.00 0.00 H new ATOM 49 N PHE A 3 -17.365 1.067 -5.732 1.00 0.00 N ATOM 50 CA PHE A 3 -16.413 1.878 -6.482 1.00 0.00 C ATOM 51 C PHE A 3 -15.051 1.910 -5.792 1.00 0.00 C ATOM 52 O PHE A 3 -14.238 2.799 -6.047 1.00 0.00 O ATOM 53 CB PHE A 3 -16.948 3.302 -6.648 1.00 0.00 C ATOM 54 CG PHE A 3 -18.029 3.421 -7.683 1.00 0.00 C ATOM 55 CD1 PHE A 3 -17.847 2.903 -8.954 1.00 0.00 C ATOM 56 CD2 PHE A 3 -19.227 4.050 -7.385 1.00 0.00 C ATOM 57 CE1 PHE A 3 -18.839 3.010 -9.910 1.00 0.00 C ATOM 58 CE2 PHE A 3 -20.222 4.161 -8.336 1.00 0.00 C ATOM 59 CZ PHE A 3 -20.029 3.640 -9.601 1.00 0.00 C ATOM 0 H PHE A 3 -17.731 0.266 -6.246 1.00 0.00 H new ATOM 0 HA PHE A 3 -16.286 1.425 -7.465 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -17.334 3.650 -5.690 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -16.124 3.962 -6.918 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -16.919 2.409 -9.201 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -19.384 4.458 -6.398 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -18.684 2.602 -10.898 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -21.151 4.655 -8.091 1.00 0.00 H new ATOM 0 HZ PHE A 3 -20.806 3.725 -10.346 1.00 0.00 H new ATOM 69 N TRP A 4 -14.807 0.935 -4.920 1.00 0.00 N ATOM 70 CA TRP A 4 -13.547 0.853 -4.198 1.00 0.00 C ATOM 71 C TRP A 4 -12.906 -0.522 -4.387 1.00 0.00 C ATOM 72 O TRP A 4 -13.224 -1.467 -3.664 1.00 0.00 O ATOM 73 CB TRP A 4 -13.781 1.119 -2.710 1.00 0.00 C ATOM 74 CG TRP A 4 -13.580 2.541 -2.308 1.00 0.00 C ATOM 75 CD1 TRP A 4 -13.264 3.557 -3.132 1.00 0.00 C ATOM 76 CD2 TRP A 4 -13.681 3.097 -0.993 1.00 0.00 C ATOM 77 NE1 TRP A 4 -13.156 4.732 -2.427 1.00 0.00 N ATOM 78 CE2 TRP A 4 -13.409 4.474 -1.106 1.00 0.00 C ATOM 79 CE3 TRP A 4 -13.974 2.569 0.267 1.00 0.00 C ATOM 80 CZ2 TRP A 4 -13.422 5.328 -0.006 1.00 0.00 C ATOM 81 CZ3 TRP A 4 -13.987 3.419 1.358 1.00 0.00 C ATOM 82 CH2 TRP A 4 -13.712 4.785 1.215 1.00 0.00 C ATOM 0 H TRP A 4 -15.469 0.191 -4.698 1.00 0.00 H new ATOM 0 HA TRP A 4 -12.870 1.608 -4.596 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -14.797 0.820 -2.454 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -13.107 0.489 -2.129 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -13.116 3.462 -4.198 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -12.926 5.644 -2.822 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -14.186 1.517 0.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -13.211 6.382 -0.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -14.213 3.023 2.337 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -13.729 5.422 2.087 1.00 0.00 H new ATOM 93 N PRO A 5 -11.996 -0.656 -5.368 1.00 0.00 N ATOM 94 CA PRO A 5 -11.319 -1.928 -5.645 1.00 0.00 C ATOM 95 C PRO A 5 -10.374 -2.342 -4.526 1.00 0.00 C ATOM 96 O PRO A 5 -10.368 -3.495 -4.098 1.00 0.00 O ATOM 97 CB PRO A 5 -10.536 -1.646 -6.931 1.00 0.00 C ATOM 98 CG PRO A 5 -10.339 -0.169 -6.941 1.00 0.00 C ATOM 99 CD PRO A 5 -11.557 0.415 -6.283 1.00 0.00 C ATOM 0 HA PRO A 5 -12.028 -2.751 -5.734 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.582 -2.172 -6.936 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.088 -1.977 -7.811 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -9.433 0.108 -6.401 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -10.229 0.203 -7.960 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.322 1.333 -5.744 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -12.328 0.662 -7.012 1.00 0.00 H new ATOM 107 N LEU A 6 -9.574 -1.392 -4.060 1.00 0.00 N ATOM 108 CA LEU A 6 -8.618 -1.654 -2.990 1.00 0.00 C ATOM 109 C LEU A 6 -8.039 -0.352 -2.446 1.00 0.00 C ATOM 110 O LEU A 6 -6.881 -0.301 -2.037 1.00 0.00 O ATOM 111 CB LEU A 6 -7.491 -2.550 -3.501 1.00 0.00 C ATOM 112 CG LEU A 6 -6.722 -3.307 -2.417 1.00 0.00 C ATOM 113 CD1 LEU A 6 -7.467 -4.570 -2.019 1.00 0.00 C ATOM 114 CD2 LEU A 6 -5.318 -3.642 -2.898 1.00 0.00 C ATOM 0 H LEU A 6 -9.567 -0.432 -4.406 1.00 0.00 H new ATOM 0 HA LEU A 6 -9.143 -2.162 -2.181 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.911 -3.274 -4.199 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.787 -1.937 -4.063 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.641 -2.666 -1.539 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.905 -5.096 -1.247 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.452 -4.306 -1.634 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.579 -5.216 -2.890 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.784 -4.180 -2.115 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.378 -4.265 -3.791 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.785 -2.721 -3.133 1.00 0.00 H new ATOM 126 N VAL A 7 -8.852 0.697 -2.446 1.00 0.00 N ATOM 127 CA VAL A 7 -8.422 2.002 -1.958 1.00 0.00 C ATOM 128 C VAL A 7 -7.974 1.944 -0.496 1.00 0.00 C ATOM 129 O VAL A 7 -6.914 2.464 -0.150 1.00 0.00 O ATOM 130 CB VAL A 7 -9.540 3.054 -2.099 1.00 0.00 C ATOM 131 CG1 VAL A 7 -9.007 4.444 -1.792 1.00 0.00 C ATOM 132 CG2 VAL A 7 -10.148 3.002 -3.493 1.00 0.00 C ATOM 0 H VAL A 7 -9.816 0.669 -2.779 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.573 2.294 -2.576 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.324 2.825 -1.377 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.810 5.173 -1.897 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -8.624 4.470 -0.772 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.203 4.687 -2.487 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -10.935 3.751 -3.575 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -9.375 3.205 -4.235 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.569 2.012 -3.670 1.00 0.00 H new ATOM 142 N PRO A 8 -8.775 1.320 0.391 1.00 0.00 N ATOM 143 CA PRO A 8 -8.437 1.223 1.814 1.00 0.00 C ATOM 144 C PRO A 8 -7.354 0.185 2.094 1.00 0.00 C ATOM 145 O PRO A 8 -6.414 0.444 2.845 1.00 0.00 O ATOM 146 CB PRO A 8 -9.758 0.803 2.458 1.00 0.00 C ATOM 147 CG PRO A 8 -10.475 0.049 1.393 1.00 0.00 C ATOM 148 CD PRO A 8 -10.069 0.674 0.085 1.00 0.00 C ATOM 0 HA PRO A 8 -8.032 2.159 2.199 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.590 0.182 3.338 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.332 1.670 2.785 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -10.208 -1.008 1.418 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.554 0.109 1.534 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.967 -0.074 -0.701 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -10.807 1.399 -0.258 1.00 0.00 H new ATOM 156 N VAL A 9 -7.494 -0.991 1.494 1.00 0.00 N ATOM 157 CA VAL A 9 -6.527 -2.067 1.688 1.00 0.00 C ATOM 158 C VAL A 9 -5.240 -1.818 0.903 1.00 0.00 C ATOM 159 O VAL A 9 -4.241 -2.510 1.102 1.00 0.00 O ATOM 160 CB VAL A 9 -7.107 -3.433 1.273 1.00 0.00 C ATOM 161 CG1 VAL A 9 -6.247 -4.566 1.811 1.00 0.00 C ATOM 162 CG2 VAL A 9 -8.547 -3.573 1.748 1.00 0.00 C ATOM 0 H VAL A 9 -8.266 -1.225 0.870 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.298 -2.083 2.754 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.103 -3.491 0.185 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.673 -5.522 1.507 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.236 -4.476 1.413 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.214 -4.513 2.899 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.937 -4.544 1.445 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.581 -3.491 2.834 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.154 -2.784 1.305 1.00 0.00 H new ATOM 172 N ALA A 10 -5.264 -0.832 0.007 1.00 0.00 N ATOM 173 CA ALA A 10 -4.092 -0.509 -0.801 1.00 0.00 C ATOM 174 C ALA A 10 -2.874 -0.236 0.072 1.00 0.00 C ATOM 175 O ALA A 10 -1.749 -0.562 -0.300 1.00 0.00 O ATOM 176 CB ALA A 10 -4.375 0.691 -1.692 1.00 0.00 C ATOM 0 H ALA A 10 -6.079 -0.246 -0.176 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.873 -1.374 -1.427 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.491 0.918 -2.288 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.210 0.463 -2.354 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.627 1.552 -1.073 1.00 0.00 H new ATOM 182 N ILE A 11 -3.104 0.365 1.236 1.00 0.00 N ATOM 183 CA ILE A 11 -2.016 0.683 2.153 1.00 0.00 C ATOM 184 C ILE A 11 -1.699 -0.485 3.084 1.00 0.00 C ATOM 185 O ILE A 11 -1.006 -0.320 4.087 1.00 0.00 O ATOM 186 CB ILE A 11 -2.340 1.929 3.003 1.00 0.00 C ATOM 187 CG1 ILE A 11 -2.972 3.020 2.133 1.00 0.00 C ATOM 188 CG2 ILE A 11 -1.084 2.452 3.685 1.00 0.00 C ATOM 189 CD1 ILE A 11 -2.077 3.492 1.008 1.00 0.00 C ATOM 0 H ILE A 11 -4.030 0.640 1.565 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.143 0.887 1.533 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.056 1.644 3.774 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.903 2.642 1.711 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.230 3.872 2.763 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.332 3.331 4.280 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.673 1.679 4.334 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.345 2.722 2.930 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.590 4.264 0.434 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.156 3.900 1.423 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.840 2.652 0.355 1.00 0.00 H new ATOM 201 N ASN A 12 -2.200 -1.668 2.744 1.00 0.00 N ATOM 202 CA ASN A 12 -1.955 -2.858 3.546 1.00 0.00 C ATOM 203 C ASN A 12 -1.049 -3.828 2.795 1.00 0.00 C ATOM 204 O ASN A 12 -0.274 -4.569 3.401 1.00 0.00 O ATOM 205 CB ASN A 12 -3.277 -3.542 3.903 1.00 0.00 C ATOM 206 CG ASN A 12 -3.627 -3.390 5.370 1.00 0.00 C ATOM 207 OD1 ASN A 12 -3.918 -2.291 5.840 1.00 0.00 O ATOM 208 ND2 ASN A 12 -3.600 -4.498 6.101 1.00 0.00 N ATOM 0 H ASN A 12 -2.778 -1.827 1.919 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.457 -2.556 4.467 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.077 -3.120 3.295 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.214 -4.602 3.655 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.826 -4.459 7.095 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.353 -5.388 5.669 1.00 0.00 H new ATOM 215 N THR A 13 -1.151 -3.813 1.469 1.00 0.00 N ATOM 216 CA THR A 13 -0.342 -4.686 0.627 1.00 0.00 C ATOM 217 C THR A 13 0.626 -3.880 -0.239 1.00 0.00 C ATOM 218 O THR A 13 1.618 -4.416 -0.733 1.00 0.00 O ATOM 219 CB THR A 13 -1.242 -5.548 -0.260 1.00 0.00 C ATOM 220 OG1 THR A 13 -2.155 -6.294 0.525 1.00 0.00 O ATOM 221 CG2 THR A 13 -0.471 -6.524 -1.124 1.00 0.00 C ATOM 0 H THR A 13 -1.788 -3.204 0.954 1.00 0.00 H new ATOM 0 HA THR A 13 0.244 -5.332 1.281 1.00 0.00 H new ATOM 0 HB THR A 13 -1.765 -4.847 -0.910 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.722 -6.837 -0.061 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.168 -7.104 -1.728 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.206 -5.975 -1.778 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.105 -7.196 -0.488 1.00 0.00 H new ATOM 229 N VAL A 14 0.340 -2.592 -0.419 1.00 0.00 N ATOM 230 CA VAL A 14 1.196 -1.730 -1.224 1.00 0.00 C ATOM 231 C VAL A 14 2.168 -0.951 -0.346 1.00 0.00 C ATOM 232 O VAL A 14 3.230 -0.527 -0.802 1.00 0.00 O ATOM 233 CB VAL A 14 0.375 -0.737 -2.072 1.00 0.00 C ATOM 234 CG1 VAL A 14 1.255 -0.086 -3.128 1.00 0.00 C ATOM 235 CG2 VAL A 14 -0.811 -1.437 -2.720 1.00 0.00 C ATOM 0 H VAL A 14 -0.475 -2.126 -0.019 1.00 0.00 H new ATOM 0 HA VAL A 14 1.754 -2.383 -1.895 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.008 0.043 -1.414 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.660 0.612 -3.718 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.069 0.452 -2.642 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.667 -0.854 -3.782 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.377 -0.719 -3.314 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.452 -2.239 -3.365 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.454 -1.855 -1.946 1.00 0.00 H new ATOM 245 N ALA A 15 1.799 -0.769 0.919 1.00 0.00 N ATOM 246 CA ALA A 15 2.637 -0.044 1.864 1.00 0.00 C ATOM 247 C ALA A 15 3.944 -0.788 2.123 1.00 0.00 C ATOM 248 O ALA A 15 4.995 -0.175 2.299 1.00 0.00 O ATOM 249 CB ALA A 15 1.886 0.176 3.168 1.00 0.00 C ATOM 0 H ALA A 15 0.924 -1.115 1.312 1.00 0.00 H new ATOM 0 HA ALA A 15 2.882 0.925 1.428 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.522 0.719 3.867 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.983 0.755 2.975 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.614 -0.788 3.598 1.00 0.00 H new ATOM 255 N ALA A 16 3.868 -2.113 2.144 1.00 0.00 N ATOM 256 CA ALA A 16 5.043 -2.944 2.384 1.00 0.00 C ATOM 257 C ALA A 16 5.838 -3.166 1.099 1.00 0.00 C ATOM 258 O ALA A 16 7.007 -3.547 1.143 1.00 0.00 O ATOM 259 CB ALA A 16 4.631 -4.276 2.988 1.00 0.00 C ATOM 0 H ALA A 16 3.005 -2.636 1.998 1.00 0.00 H new ATOM 0 HA ALA A 16 5.688 -2.419 3.089 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.517 -4.886 3.162 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.118 -4.103 3.934 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.962 -4.795 2.302 1.00 0.00 H new ATOM 265 N GLY A 17 5.198 -2.932 -0.043 1.00 0.00 N ATOM 266 CA GLY A 17 5.867 -3.120 -1.317 1.00 0.00 C ATOM 267 C GLY A 17 6.515 -1.849 -1.832 1.00 0.00 C ATOM 268 O GLY A 17 7.740 -1.750 -1.895 1.00 0.00 O ATOM 0 H GLY A 17 4.230 -2.616 -0.108 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.627 -3.894 -1.212 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.146 -3.479 -2.052 1.00 0.00 H new ATOM 272 N ILE A 18 5.691 -0.878 -2.213 1.00 0.00 N ATOM 273 CA ILE A 18 6.190 0.386 -2.738 1.00 0.00 C ATOM 274 C ILE A 18 6.845 1.229 -1.648 1.00 0.00 C ATOM 275 O ILE A 18 7.848 1.899 -1.890 1.00 0.00 O ATOM 276 CB ILE A 18 5.062 1.205 -3.397 1.00 0.00 C ATOM 277 CG1 ILE A 18 4.280 0.334 -4.384 1.00 0.00 C ATOM 278 CG2 ILE A 18 5.635 2.429 -4.097 1.00 0.00 C ATOM 279 CD1 ILE A 18 3.176 1.077 -5.104 1.00 0.00 C ATOM 0 H ILE A 18 4.674 -0.943 -2.168 1.00 0.00 H new ATOM 0 HA ILE A 18 6.939 0.135 -3.490 1.00 0.00 H new ATOM 0 HB ILE A 18 4.377 1.544 -2.620 1.00 0.00 H new ATOM 0 HG12 ILE A 18 4.971 -0.076 -5.121 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.848 -0.511 -3.847 1.00 0.00 H new ATOM 0 HG21 ILE A 18 4.826 2.997 -4.557 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.150 3.056 -3.370 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.339 2.112 -4.866 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.665 0.398 -5.786 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.463 1.464 -4.376 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.603 1.905 -5.669 1.00 0.00 H new ATOM 291 N ASN A 19 6.268 1.198 -0.452 1.00 0.00 N ATOM 292 CA ASN A 19 6.799 1.970 0.667 1.00 0.00 C ATOM 293 C ASN A 19 7.545 1.074 1.653 1.00 0.00 C ATOM 294 O ASN A 19 7.140 0.928 2.806 1.00 0.00 O ATOM 295 CB ASN A 19 5.667 2.711 1.383 1.00 0.00 C ATOM 296 CG ASN A 19 6.180 3.679 2.430 1.00 0.00 C ATOM 297 OD1 ASN A 19 7.373 3.709 2.735 1.00 0.00 O ATOM 298 ND2 ASN A 19 5.279 4.478 2.990 1.00 0.00 N ATOM 0 H ASN A 19 5.436 0.650 -0.232 1.00 0.00 H new ATOM 0 HA ASN A 19 7.506 2.697 0.268 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.072 3.255 0.650 1.00 0.00 H new ATOM 0 HB3 ASN A 19 5.004 1.986 1.856 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.566 5.150 3.702 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.301 4.420 2.708 1.00 0.00 H new ATOM 305 N LEU A 20 8.642 0.479 1.193 1.00 0.00 N ATOM 306 CA LEU A 20 9.446 -0.400 2.038 1.00 0.00 C ATOM 307 C LEU A 20 10.669 -0.912 1.283 1.00 0.00 C ATOM 308 O LEU A 20 11.779 -0.924 1.818 1.00 0.00 O ATOM 309 CB LEU A 20 8.606 -1.577 2.536 1.00 0.00 C ATOM 310 CG LEU A 20 8.895 -2.015 3.973 1.00 0.00 C ATOM 311 CD1 LEU A 20 7.623 -2.498 4.650 1.00 0.00 C ATOM 312 CD2 LEU A 20 9.959 -3.102 3.993 1.00 0.00 C ATOM 0 H LEU A 20 8.994 0.589 0.242 1.00 0.00 H new ATOM 0 HA LEU A 20 9.788 0.178 2.896 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.552 -1.310 2.458 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.769 -2.427 1.873 1.00 0.00 H new ATOM 0 HG LEU A 20 9.271 -1.155 4.527 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.848 -2.805 5.671 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.891 -1.691 4.667 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.216 -3.345 4.098 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.153 -3.402 5.023 1.00 0.00 H new ATOM 0 HD22 LEU A 20 9.610 -3.963 3.423 1.00 0.00 H new ATOM 0 HD23 LEU A 20 10.878 -2.720 3.547 1.00 0.00 H new ATOM 324 N TYR A 21 10.462 -1.334 0.041 1.00 0.00 N ATOM 325 CA TYR A 21 11.550 -1.848 -0.783 1.00 0.00 C ATOM 326 C TYR A 21 12.677 -0.826 -0.894 1.00 0.00 C ATOM 327 O TYR A 21 13.817 -1.102 -0.523 1.00 0.00 O ATOM 328 CB TYR A 21 11.038 -2.211 -2.175 1.00 0.00 C ATOM 329 CG TYR A 21 11.677 -3.455 -2.750 1.00 0.00 C ATOM 330 CD1 TYR A 21 12.876 -3.383 -3.449 1.00 0.00 C ATOM 331 CD2 TYR A 21 11.082 -4.701 -2.594 1.00 0.00 C ATOM 332 CE1 TYR A 21 13.464 -4.518 -3.975 1.00 0.00 C ATOM 333 CE2 TYR A 21 11.663 -5.840 -3.117 1.00 0.00 C ATOM 334 CZ TYR A 21 12.854 -5.743 -3.807 1.00 0.00 C ATOM 335 OH TYR A 21 13.435 -6.875 -4.330 1.00 0.00 O ATOM 0 H TYR A 21 9.551 -1.330 -0.418 1.00 0.00 H new ATOM 0 HA TYR A 21 11.942 -2.745 -0.304 1.00 0.00 H new ATOM 0 HB2 TYR A 21 9.959 -2.355 -2.130 1.00 0.00 H new ATOM 0 HB3 TYR A 21 11.220 -1.374 -2.849 1.00 0.00 H new ATOM 0 HD1 TYR A 21 13.356 -2.425 -3.583 1.00 0.00 H new ATOM 0 HD2 TYR A 21 10.150 -4.780 -2.055 1.00 0.00 H new ATOM 0 HE1 TYR A 21 14.397 -4.446 -4.515 1.00 0.00 H new ATOM 0 HE2 TYR A 21 11.188 -6.801 -2.987 1.00 0.00 H new ATOM 0 HH TYR A 21 12.878 -7.654 -4.122 1.00 0.00 H new ATOM 345 N LYS A 22 12.348 0.356 -1.405 1.00 0.00 N ATOM 346 CA LYS A 22 13.334 1.422 -1.564 1.00 0.00 C ATOM 347 C LYS A 22 14.040 1.716 -0.245 1.00 0.00 C ATOM 348 O LYS A 22 15.195 2.143 -0.229 1.00 0.00 O ATOM 349 CB LYS A 22 12.657 2.692 -2.087 1.00 0.00 C ATOM 350 CG LYS A 22 13.633 3.812 -2.406 1.00 0.00 C ATOM 351 CD LYS A 22 14.064 3.781 -3.865 1.00 0.00 C ATOM 352 CE LYS A 22 15.541 3.455 -4.007 1.00 0.00 C ATOM 353 NZ LYS A 22 15.810 2.582 -5.182 1.00 0.00 N ATOM 0 H LYS A 22 11.408 0.601 -1.716 1.00 0.00 H new ATOM 0 HA LYS A 22 14.080 1.088 -2.285 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.090 2.448 -2.985 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.941 3.045 -1.344 1.00 0.00 H new ATOM 0 HG2 LYS A 22 13.170 4.773 -2.183 1.00 0.00 H new ATOM 0 HG3 LYS A 22 14.510 3.725 -1.765 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.474 3.039 -4.403 1.00 0.00 H new ATOM 0 HD3 LYS A 22 13.858 4.747 -4.326 1.00 0.00 H new ATOM 0 HE2 LYS A 22 16.108 4.380 -4.106 1.00 0.00 H new ATOM 0 HE3 LYS A 22 15.892 2.961 -3.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 16.423 1.792 -4.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 14.912 2.208 -5.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 16.284 3.135 -5.924 1.00 0.00 H new ATOM 367 N ALA A 23 13.340 1.486 0.862 1.00 0.00 N ATOM 368 CA ALA A 23 13.903 1.727 2.184 1.00 0.00 C ATOM 369 C ALA A 23 15.005 0.725 2.504 1.00 0.00 C ATOM 370 O ALA A 23 16.094 1.099 2.937 1.00 0.00 O ATOM 371 CB ALA A 23 12.811 1.670 3.241 1.00 0.00 C ATOM 0 H ALA A 23 12.383 1.133 0.869 1.00 0.00 H new ATOM 0 HA ALA A 23 14.344 2.724 2.187 1.00 0.00 H new ATOM 0 HB1 ALA A 23 13.246 1.852 4.224 1.00 0.00 H new ATOM 0 HB2 ALA A 23 12.060 2.432 3.030 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.343 0.686 3.228 1.00 0.00 H new ATOM 377 N ILE A 24 14.709 -0.551 2.291 1.00 0.00 N ATOM 378 CA ILE A 24 15.667 -1.614 2.558 1.00 0.00 C ATOM 379 C ILE A 24 16.582 -1.865 1.366 1.00 0.00 C ATOM 380 O ILE A 24 17.416 -2.769 1.383 1.00 0.00 O ATOM 381 CB ILE A 24 14.958 -2.927 2.920 1.00 0.00 C ATOM 382 CG1 ILE A 24 13.891 -2.681 3.990 1.00 0.00 C ATOM 383 CG2 ILE A 24 15.966 -3.965 3.392 1.00 0.00 C ATOM 384 CD1 ILE A 24 13.128 -3.928 4.379 1.00 0.00 C ATOM 0 H ILE A 24 13.810 -0.875 1.933 1.00 0.00 H new ATOM 0 HA ILE A 24 16.268 -1.279 3.403 1.00 0.00 H new ATOM 0 HB ILE A 24 14.465 -3.312 2.027 1.00 0.00 H new ATOM 0 HG12 ILE A 24 14.367 -2.264 4.878 1.00 0.00 H new ATOM 0 HG13 ILE A 24 13.187 -1.933 3.625 1.00 0.00 H new ATOM 0 HG21 ILE A 24 15.446 -4.889 3.644 1.00 0.00 H new ATOM 0 HG22 ILE A 24 16.687 -4.160 2.598 1.00 0.00 H new ATOM 0 HG23 ILE A 24 16.488 -3.591 4.272 1.00 0.00 H new ATOM 0 HD11 ILE A 24 12.389 -3.680 5.141 1.00 0.00 H new ATOM 0 HD12 ILE A 24 12.623 -4.334 3.502 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.821 -4.670 4.775 1.00 0.00 H new ATOM 396 N ARG A 25 16.411 -1.056 0.342 1.00 0.00 N ATOM 397 CA ARG A 25 17.206 -1.164 -0.872 1.00 0.00 C ATOM 398 C ARG A 25 18.245 -0.057 -0.960 1.00 0.00 C ATOM 399 O ARG A 25 18.958 0.072 -1.956 1.00 0.00 O ATOM 400 CB ARG A 25 16.300 -1.114 -2.095 1.00 0.00 C ATOM 401 CG ARG A 25 16.961 -1.607 -3.372 1.00 0.00 C ATOM 402 CD ARG A 25 16.420 -0.887 -4.595 1.00 0.00 C ATOM 403 NE ARG A 25 16.159 -1.805 -5.701 1.00 0.00 N ATOM 404 CZ ARG A 25 15.370 -1.518 -6.734 1.00 0.00 C ATOM 405 NH1 ARG A 25 14.765 -0.339 -6.809 1.00 0.00 N ATOM 406 NH2 ARG A 25 15.186 -2.414 -7.695 1.00 0.00 N ATOM 0 H ARG A 25 15.720 -0.306 0.323 1.00 0.00 H new ATOM 0 HA ARG A 25 17.730 -2.119 -0.841 1.00 0.00 H new ATOM 0 HB2 ARG A 25 15.412 -1.715 -1.902 1.00 0.00 H new ATOM 0 HB3 ARG A 25 15.964 -0.088 -2.244 1.00 0.00 H new ATOM 0 HG2 ARG A 25 18.038 -1.455 -3.307 1.00 0.00 H new ATOM 0 HG3 ARG A 25 16.796 -2.679 -3.477 1.00 0.00 H new ATOM 0 HD2 ARG A 25 15.499 -0.366 -4.331 1.00 0.00 H new ATOM 0 HD3 ARG A 25 17.135 -0.129 -4.915 1.00 0.00 H new ATOM 0 HE ARG A 25 16.608 -2.721 -5.680 1.00 0.00 H new ATOM 0 HH11 ARG A 25 14.903 0.353 -6.073 1.00 0.00 H new ATOM 0 HH12 ARG A 25 14.162 -0.125 -7.603 1.00 0.00 H new ATOM 0 HH21 ARG A 25 15.649 -3.321 -7.642 1.00 0.00 H new ATOM 0 HH22 ARG A 25 14.582 -2.195 -8.487 1.00 0.00 H new ATOM 420 N ARG A 26 18.322 0.733 0.091 1.00 0.00 N ATOM 421 CA ARG A 26 19.263 1.837 0.161 1.00 0.00 C ATOM 422 C ARG A 26 19.898 1.927 1.545 1.00 0.00 C ATOM 423 O ARG A 26 19.915 2.989 2.166 1.00 0.00 O ATOM 424 CB ARG A 26 18.563 3.153 -0.182 1.00 0.00 C ATOM 425 CG ARG A 26 19.511 4.337 -0.278 1.00 0.00 C ATOM 426 CD ARG A 26 19.751 4.746 -1.723 1.00 0.00 C ATOM 427 NE ARG A 26 20.665 5.882 -1.826 1.00 0.00 N ATOM 428 CZ ARG A 26 20.770 6.654 -2.904 1.00 0.00 C ATOM 429 NH1 ARG A 26 20.024 6.417 -3.975 1.00 0.00 N ATOM 430 NH2 ARG A 26 21.626 7.668 -2.912 1.00 0.00 N ATOM 0 H ARG A 26 17.737 0.630 0.920 1.00 0.00 H new ATOM 0 HA ARG A 26 20.053 1.654 -0.567 1.00 0.00 H new ATOM 0 HB2 ARG A 26 18.039 3.040 -1.131 1.00 0.00 H new ATOM 0 HB3 ARG A 26 17.808 3.362 0.576 1.00 0.00 H new ATOM 0 HG2 ARG A 26 19.098 5.180 0.276 1.00 0.00 H new ATOM 0 HG3 ARG A 26 20.461 4.082 0.191 1.00 0.00 H new ATOM 0 HD2 ARG A 26 20.160 3.900 -2.276 1.00 0.00 H new ATOM 0 HD3 ARG A 26 18.800 5.002 -2.190 1.00 0.00 H new ATOM 0 HE ARG A 26 21.257 6.095 -1.024 1.00 0.00 H new ATOM 0 HH11 ARG A 26 19.365 5.639 -3.975 1.00 0.00 H new ATOM 0 HH12 ARG A 26 20.110 7.013 -4.798 1.00 0.00 H new ATOM 0 HH21 ARG A 26 22.203 7.855 -2.092 1.00 0.00 H new ATOM 0 HH22 ARG A 26 21.707 8.260 -3.738 1.00 0.00 H new ATOM 444 N LYS A 27 20.422 0.803 2.023 1.00 0.00 N ATOM 445 CA LYS A 27 21.060 0.756 3.334 1.00 0.00 C ATOM 446 C LYS A 27 22.339 1.590 3.348 1.00 0.00 C ATOM 447 O LYS A 27 22.851 1.905 2.253 1.00 0.00 O ATOM 448 CB LYS A 27 21.378 -0.691 3.718 1.00 0.00 C ATOM 449 CG LYS A 27 21.113 -1.003 5.182 1.00 0.00 C ATOM 450 CD LYS A 27 19.923 -1.933 5.351 1.00 0.00 C ATOM 451 CE LYS A 27 18.616 -1.231 5.020 1.00 0.00 C ATOM 452 NZ LYS A 27 17.503 -1.688 5.897 1.00 0.00 N ATOM 453 OXT LYS A 27 22.813 1.923 4.454 1.00 0.00 O ATOM 0 H LYS A 27 20.418 -0.086 1.523 1.00 0.00 H new ATOM 0 HA LYS A 27 20.366 1.175 4.063 1.00 0.00 H new ATOM 0 HB2 LYS A 27 20.783 -1.362 3.098 1.00 0.00 H new ATOM 0 HB3 LYS A 27 22.425 -0.896 3.495 1.00 0.00 H new ATOM 0 HG2 LYS A 27 21.998 -1.461 5.623 1.00 0.00 H new ATOM 0 HG3 LYS A 27 20.930 -0.076 5.725 1.00 0.00 H new ATOM 0 HD2 LYS A 27 20.044 -2.802 4.704 1.00 0.00 H new ATOM 0 HD3 LYS A 27 19.890 -2.301 6.377 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.745 -0.154 5.128 1.00 0.00 H new ATOM 0 HE3 LYS A 27 18.357 -1.418 3.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 16.595 -1.375 5.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 17.514 -2.726 5.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 17.621 -1.283 6.847 1.00 0.00 H new TER 467 LYS A 27