USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 174 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00859 USER MOD Single : A 19 LYS NZ :NH3+ 151:sc= -1.7! (180deg=-2.34!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.955 -2.800 1.884 1.00 0.00 N1+ ATOM 2 CA GLY A 1 -13.793 -2.482 1.009 1.00 0.00 C ATOM 3 C GLY A 1 -14.152 -2.508 -0.463 1.00 0.00 C ATOM 4 O GLY A 1 -14.799 -3.443 -0.931 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.658 -2.769 2.880 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.710 -2.102 1.726 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.310 -3.751 1.658 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.406 -1.497 1.268 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.993 -3.198 1.198 1.00 0.00 H new ATOM 10 N LEU A 2 -13.729 -1.475 -1.191 1.00 0.00 N ATOM 11 CA LEU A 2 -14.001 -1.361 -2.625 1.00 0.00 C ATOM 12 C LEU A 2 -13.672 0.050 -3.101 1.00 0.00 C ATOM 13 O LEU A 2 -14.563 0.876 -3.299 1.00 0.00 O ATOM 14 CB LEU A 2 -15.467 -1.695 -2.941 1.00 0.00 C ATOM 15 CG LEU A 2 -15.671 -2.801 -3.980 1.00 0.00 C ATOM 16 CD1 LEU A 2 -15.097 -2.382 -5.324 1.00 0.00 C ATOM 17 CD2 LEU A 2 -15.036 -4.103 -3.511 1.00 0.00 C ATOM 0 H LEU A 2 -13.191 -0.698 -0.807 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.371 -2.079 -3.151 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -15.964 -1.990 -2.017 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -15.962 -0.790 -3.294 1.00 0.00 H new ATOM 0 HG LEU A 2 -16.742 -2.966 -4.098 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -15.251 -3.180 -6.050 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -15.598 -1.477 -5.668 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -14.030 -2.188 -5.219 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -15.192 -4.876 -4.264 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.967 -3.953 -3.361 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -15.494 -4.413 -2.572 1.00 0.00 H new ATOM 29 N GLY A 3 -12.383 0.325 -3.259 1.00 0.00 N ATOM 30 CA GLY A 3 -11.955 1.644 -3.684 1.00 0.00 C ATOM 31 C GLY A 3 -11.566 2.512 -2.504 1.00 0.00 C ATOM 32 O GLY A 3 -10.705 3.384 -2.620 1.00 0.00 O ATOM 0 H GLY A 3 -11.627 -0.341 -3.101 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.107 1.551 -4.363 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.758 2.126 -4.241 1.00 0.00 H new ATOM 36 N SER A 4 -12.190 2.251 -1.358 1.00 0.00 N ATOM 37 CA SER A 4 -11.897 2.988 -0.134 1.00 0.00 C ATOM 38 C SER A 4 -10.665 2.395 0.530 1.00 0.00 C ATOM 39 O SER A 4 -9.891 3.092 1.185 1.00 0.00 O ATOM 40 CB SER A 4 -13.089 2.935 0.824 1.00 0.00 C ATOM 41 OG SER A 4 -14.299 2.712 0.120 1.00 0.00 O ATOM 0 H SER A 4 -12.905 1.531 -1.253 1.00 0.00 H new ATOM 0 HA SER A 4 -11.707 4.032 -0.385 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.938 2.140 1.554 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.155 3.870 1.380 1.00 0.00 H new ATOM 0 HG SER A 4 -15.045 2.681 0.754 1.00 0.00 H new ATOM 47 N VAL A 5 -10.492 1.096 0.325 1.00 0.00 N ATOM 48 CA VAL A 5 -9.356 0.368 0.863 1.00 0.00 C ATOM 49 C VAL A 5 -8.100 0.741 0.108 1.00 0.00 C ATOM 50 O VAL A 5 -6.990 0.595 0.614 1.00 0.00 O ATOM 51 CB VAL A 5 -9.547 -1.134 0.708 1.00 0.00 C ATOM 52 CG1 VAL A 5 -8.512 -1.897 1.521 1.00 0.00 C ATOM 53 CG2 VAL A 5 -10.959 -1.549 1.087 1.00 0.00 C ATOM 0 H VAL A 5 -11.135 0.520 -0.218 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.272 0.628 1.918 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.401 -1.386 -0.342 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.668 -2.968 1.395 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.512 -1.633 1.177 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.613 -1.637 2.575 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -11.066 -2.627 0.966 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -11.151 -1.279 2.125 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.674 -1.039 0.441 1.00 0.00 H new ATOM 63 N PHE A 6 -8.293 1.225 -1.118 1.00 0.00 N ATOM 64 CA PHE A 6 -7.188 1.639 -1.975 1.00 0.00 C ATOM 65 C PHE A 6 -6.138 2.401 -1.167 1.00 0.00 C ATOM 66 O PHE A 6 -4.960 2.431 -1.523 1.00 0.00 O ATOM 67 CB PHE A 6 -7.727 2.503 -3.122 1.00 0.00 C ATOM 68 CG PHE A 6 -7.481 3.979 -2.954 1.00 0.00 C ATOM 69 CD1 PHE A 6 -6.502 4.620 -3.696 1.00 0.00 C ATOM 70 CD2 PHE A 6 -8.225 4.720 -2.050 1.00 0.00 C ATOM 71 CE1 PHE A 6 -6.270 5.973 -3.540 1.00 0.00 C ATOM 72 CE2 PHE A 6 -7.998 6.074 -1.890 1.00 0.00 C ATOM 73 CZ PHE A 6 -7.019 6.701 -2.636 1.00 0.00 C ATOM 0 H PHE A 6 -9.214 1.340 -1.541 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.708 0.755 -2.394 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.269 2.174 -4.055 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.800 2.334 -3.216 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.914 4.056 -4.404 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.991 4.234 -1.464 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.504 6.461 -4.124 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.585 6.641 -1.183 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.839 7.759 -2.513 1.00 0.00 H new ATOM 83 N GLY A 7 -6.584 3.001 -0.068 1.00 0.00 N ATOM 84 CA GLY A 7 -5.683 3.743 0.793 1.00 0.00 C ATOM 85 C GLY A 7 -4.756 2.822 1.559 1.00 0.00 C ATOM 86 O GLY A 7 -3.565 3.097 1.696 1.00 0.00 O ATOM 0 H GLY A 7 -7.556 2.986 0.242 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.093 4.436 0.192 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.262 4.343 1.495 1.00 0.00 H new ATOM 90 N ARG A 8 -5.309 1.717 2.047 1.00 0.00 N ATOM 91 CA ARG A 8 -4.532 0.733 2.791 1.00 0.00 C ATOM 92 C ARG A 8 -3.542 0.040 1.864 1.00 0.00 C ATOM 93 O ARG A 8 -2.341 0.012 2.130 1.00 0.00 O ATOM 94 CB ARG A 8 -5.443 -0.314 3.447 1.00 0.00 C ATOM 95 CG ARG A 8 -6.857 0.171 3.741 1.00 0.00 C ATOM 96 CD ARG A 8 -6.855 1.470 4.532 1.00 0.00 C ATOM 97 NE ARG A 8 -6.744 1.228 5.966 1.00 0.00 N ATOM 98 CZ ARG A 8 -7.150 2.086 6.899 1.00 0.00 C ATOM 99 NH1 ARG A 8 -7.674 3.255 6.553 1.00 0.00 N ATOM 100 NH2 ARG A 8 -7.025 1.777 8.183 1.00 0.00 N ATOM 0 H ARG A 8 -6.295 1.480 1.940 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.990 1.258 3.577 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.500 -1.186 2.796 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.984 -0.642 4.380 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.394 0.317 2.804 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.395 -0.594 4.300 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.025 2.095 4.203 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.771 2.023 4.326 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.330 0.348 6.273 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.768 3.500 5.567 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.983 3.908 7.273 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.618 0.882 8.455 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.336 2.434 8.898 1.00 0.00 H new ATOM 114 N LEU A 9 -4.056 -0.516 0.768 1.00 0.00 N ATOM 115 CA LEU A 9 -3.215 -1.206 -0.204 1.00 0.00 C ATOM 116 C LEU A 9 -2.106 -0.287 -0.713 1.00 0.00 C ATOM 117 O LEU A 9 -1.009 -0.738 -1.033 1.00 0.00 O ATOM 118 CB LEU A 9 -4.061 -1.706 -1.377 1.00 0.00 C ATOM 119 CG LEU A 9 -4.881 -2.965 -1.090 1.00 0.00 C ATOM 120 CD1 LEU A 9 -6.237 -2.598 -0.509 1.00 0.00 C ATOM 121 CD2 LEU A 9 -5.048 -3.792 -2.356 1.00 0.00 C ATOM 0 H LEU A 9 -5.048 -0.501 0.533 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.754 -2.061 0.291 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.740 -0.910 -1.682 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.402 -1.904 -2.223 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.344 -3.565 -0.355 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.806 -3.506 -0.311 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.097 -2.048 0.421 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.781 -1.976 -1.220 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.634 -4.684 -2.133 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.562 -3.199 -3.112 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.067 -4.086 -2.730 1.00 0.00 H new ATOM 133 N ALA A 10 -2.403 1.008 -0.774 1.00 0.00 N ATOM 134 CA ALA A 10 -1.442 2.012 -1.235 1.00 0.00 C ATOM 135 C ALA A 10 -0.072 1.840 -0.579 1.00 0.00 C ATOM 136 O ALA A 10 0.938 2.317 -1.099 1.00 0.00 O ATOM 137 CB ALA A 10 -1.980 3.409 -0.965 1.00 0.00 C ATOM 0 H ALA A 10 -3.310 1.392 -0.508 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.310 1.872 -2.308 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.259 4.150 -1.311 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.923 3.545 -1.495 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.145 3.535 0.105 1.00 0.00 H new ATOM 143 N ARG A 11 -0.043 1.170 0.568 1.00 0.00 N ATOM 144 CA ARG A 11 1.191 0.948 1.296 1.00 0.00 C ATOM 145 C ARG A 11 1.880 -0.332 0.838 1.00 0.00 C ATOM 146 O ARG A 11 3.093 -0.352 0.666 1.00 0.00 O ATOM 147 CB ARG A 11 0.921 0.901 2.805 1.00 0.00 C ATOM 148 CG ARG A 11 0.288 -0.398 3.284 1.00 0.00 C ATOM 149 CD ARG A 11 -0.573 -0.177 4.517 1.00 0.00 C ATOM 150 NE ARG A 11 0.183 0.427 5.611 1.00 0.00 N ATOM 151 CZ ARG A 11 -0.206 0.403 6.883 1.00 0.00 C ATOM 152 NH1 ARG A 11 -1.340 -0.195 7.227 1.00 0.00 N ATOM 153 NH2 ARG A 11 0.541 0.978 7.815 1.00 0.00 N ATOM 0 H ARG A 11 -0.870 0.770 1.012 1.00 0.00 H new ATOM 0 HA ARG A 11 1.860 1.782 1.085 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.861 1.052 3.336 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.267 1.731 3.072 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.320 -0.823 2.486 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.070 -1.123 3.510 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.415 0.465 4.261 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.987 -1.130 4.846 1.00 0.00 H new ATOM 0 HE ARG A 11 1.061 0.895 5.386 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.919 -0.640 6.514 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.633 -0.210 8.204 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.414 1.439 7.557 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.243 0.960 8.790 1.00 0.00 H new ATOM 167 N ILE A 12 1.112 -1.405 0.641 1.00 0.00 N ATOM 168 CA ILE A 12 1.702 -2.668 0.208 1.00 0.00 C ATOM 169 C ILE A 12 2.516 -2.478 -1.061 1.00 0.00 C ATOM 170 O ILE A 12 3.552 -3.116 -1.248 1.00 0.00 O ATOM 171 CB ILE A 12 0.659 -3.770 -0.026 1.00 0.00 C ATOM 172 CG1 ILE A 12 -0.372 -3.344 -1.072 1.00 0.00 C ATOM 173 CG2 ILE A 12 -0.023 -4.141 1.282 1.00 0.00 C ATOM 174 CD1 ILE A 12 -0.861 -4.485 -1.938 1.00 0.00 C ATOM 0 H ILE A 12 0.101 -1.425 0.772 1.00 0.00 H new ATOM 0 HA ILE A 12 2.349 -2.990 1.024 1.00 0.00 H new ATOM 0 HB ILE A 12 1.177 -4.649 -0.410 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.225 -2.891 -0.566 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.065 -2.576 -1.710 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.760 -4.923 1.099 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.722 -4.502 1.991 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.521 -3.263 1.695 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.590 -4.110 -2.657 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.018 -4.924 -2.471 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.328 -5.244 -1.310 1.00 0.00 H new ATOM 186 N LEU A 13 2.062 -1.570 -1.914 1.00 0.00 N ATOM 187 CA LEU A 13 2.786 -1.274 -3.145 1.00 0.00 C ATOM 188 C LEU A 13 4.107 -0.628 -2.775 1.00 0.00 C ATOM 189 O LEU A 13 5.104 -0.764 -3.482 1.00 0.00 O ATOM 190 CB LEU A 13 1.990 -0.358 -4.087 1.00 0.00 C ATOM 191 CG LEU A 13 0.865 0.450 -3.442 1.00 0.00 C ATOM 192 CD1 LEU A 13 0.796 1.847 -4.041 1.00 0.00 C ATOM 193 CD2 LEU A 13 -0.464 -0.273 -3.615 1.00 0.00 C ATOM 0 H LEU A 13 1.207 -1.031 -1.780 1.00 0.00 H new ATOM 0 HA LEU A 13 2.949 -2.206 -3.685 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.685 0.337 -4.559 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.562 -0.970 -4.881 1.00 0.00 H new ATOM 0 HG LEU A 13 1.073 0.548 -2.377 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.011 2.406 -3.568 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.742 2.362 -3.872 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.608 1.775 -5.112 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.259 0.311 -3.152 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.676 -0.396 -4.677 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.410 -1.253 -3.140 1.00 0.00 H new ATOM 205 N GLY A 14 4.104 0.057 -1.635 1.00 0.00 N ATOM 206 CA GLY A 14 5.311 0.689 -1.154 1.00 0.00 C ATOM 207 C GLY A 14 6.045 -0.190 -0.154 1.00 0.00 C ATOM 208 O GLY A 14 7.202 0.060 0.158 1.00 0.00 O ATOM 0 H GLY A 14 3.286 0.183 -1.039 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.967 0.909 -1.996 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.062 1.642 -0.687 1.00 0.00 H new ATOM 212 N ARG A 15 5.359 -1.224 0.342 1.00 0.00 N ATOM 213 CA ARG A 15 5.933 -2.162 1.313 1.00 0.00 C ATOM 214 C ARG A 15 6.385 -3.445 0.621 1.00 0.00 C ATOM 215 O ARG A 15 6.434 -4.512 1.233 1.00 0.00 O ATOM 216 CB ARG A 15 4.916 -2.489 2.409 1.00 0.00 C ATOM 217 CG ARG A 15 4.877 -1.464 3.531 1.00 0.00 C ATOM 218 CD ARG A 15 4.151 -0.200 3.105 1.00 0.00 C ATOM 219 NE ARG A 15 4.224 0.845 4.124 1.00 0.00 N ATOM 220 CZ ARG A 15 4.028 2.138 3.876 1.00 0.00 C ATOM 221 NH1 ARG A 15 3.734 2.550 2.648 1.00 0.00 N ATOM 222 NH2 ARG A 15 4.123 3.023 4.859 1.00 0.00 N ATOM 0 H ARG A 15 4.395 -1.434 0.084 1.00 0.00 H new ATOM 0 HA ARG A 15 6.802 -1.688 1.770 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.925 -2.563 1.962 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.150 -3.467 2.830 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.381 -1.894 4.401 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.894 -1.216 3.834 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.583 0.170 2.175 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.106 -0.434 2.900 1.00 0.00 H new ATOM 0 HE ARG A 15 4.438 0.567 5.082 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.657 1.874 1.888 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.585 3.542 2.465 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.346 2.713 5.805 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.973 4.014 4.669 1.00 0.00 H new ATOM 236 N VAL A 16 6.718 -3.327 -0.656 1.00 0.00 N ATOM 237 CA VAL A 16 7.174 -4.461 -1.449 1.00 0.00 C ATOM 238 C VAL A 16 8.620 -4.236 -1.768 1.00 0.00 C ATOM 239 O VAL A 16 9.483 -5.070 -1.498 1.00 0.00 O ATOM 240 CB VAL A 16 6.359 -4.644 -2.748 1.00 0.00 C ATOM 241 CG1 VAL A 16 6.406 -3.388 -3.604 1.00 0.00 C ATOM 242 CG2 VAL A 16 6.862 -5.849 -3.530 1.00 0.00 C ATOM 0 H VAL A 16 6.680 -2.447 -1.170 1.00 0.00 H new ATOM 0 HA VAL A 16 7.033 -5.376 -0.873 1.00 0.00 H new ATOM 0 HB VAL A 16 5.320 -4.823 -2.473 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.824 -3.545 -4.512 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.988 -2.551 -3.045 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.440 -3.167 -3.869 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.276 -5.962 -4.442 1.00 0.00 H new ATOM 0 HG22 VAL A 16 7.911 -5.703 -3.789 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.761 -6.747 -2.920 1.00 0.00 H new ATOM 252 N ILE A 17 8.876 -3.036 -2.255 1.00 0.00 N ATOM 253 CA ILE A 17 10.207 -2.605 -2.512 1.00 0.00 C ATOM 254 C ILE A 17 10.220 -1.112 -2.318 1.00 0.00 C ATOM 255 O ILE A 17 10.138 -0.331 -3.266 1.00 0.00 O ATOM 256 CB ILE A 17 10.664 -2.945 -3.947 1.00 0.00 C ATOM 257 CG1 ILE A 17 10.551 -4.449 -4.204 1.00 0.00 C ATOM 258 CG2 ILE A 17 12.091 -2.470 -4.178 1.00 0.00 C ATOM 259 CD1 ILE A 17 11.482 -5.283 -3.350 1.00 0.00 C ATOM 0 H ILE A 17 8.158 -2.346 -2.478 1.00 0.00 H new ATOM 0 HA ILE A 17 10.894 -3.115 -1.837 1.00 0.00 H new ATOM 0 HB ILE A 17 10.010 -2.426 -4.649 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.524 -4.764 -4.020 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.762 -4.646 -5.255 1.00 0.00 H new ATOM 0 HG21 ILE A 17 12.397 -2.718 -5.194 1.00 0.00 H new ATOM 0 HG22 ILE A 17 12.143 -1.390 -4.037 1.00 0.00 H new ATOM 0 HG23 ILE A 17 12.757 -2.961 -3.469 1.00 0.00 H new ATOM 0 HD11 ILE A 17 11.346 -6.338 -3.587 1.00 0.00 H new ATOM 0 HD12 ILE A 17 12.514 -4.996 -3.550 1.00 0.00 H new ATOM 0 HD13 ILE A 17 11.257 -5.116 -2.297 1.00 0.00 H new ATOM 271 N PRO A 18 10.353 -0.712 -1.058 1.00 0.00 N ATOM 272 CA PRO A 18 10.418 0.644 -0.633 1.00 0.00 C ATOM 273 C PRO A 18 11.865 1.096 -0.588 1.00 0.00 C ATOM 274 O PRO A 18 12.782 0.339 -0.907 1.00 0.00 O ATOM 275 CB PRO A 18 9.797 0.627 0.777 1.00 0.00 C ATOM 276 CG PRO A 18 9.592 -0.821 1.096 1.00 0.00 C ATOM 277 CD PRO A 18 10.436 -1.559 0.107 1.00 0.00 C ATOM 0 HA PRO A 18 9.897 1.331 -1.299 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.457 1.101 1.504 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.854 1.173 0.799 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.894 -1.046 2.119 1.00 0.00 H new ATOM 0 HG3 PRO A 18 8.542 -1.100 1.005 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.463 -1.674 0.454 1.00 0.00 H new ATOM 0 HD3 PRO A 18 10.052 -2.560 -0.089 1.00 0.00 H new ATOM 285 N LYS A 19 12.050 2.319 -0.192 1.00 0.00 N ATOM 286 CA LYS A 19 13.379 2.912 -0.089 1.00 0.00 C ATOM 287 C LYS A 19 14.194 2.237 1.011 1.00 0.00 C ATOM 288 O LYS A 19 15.423 2.208 0.957 1.00 0.00 O ATOM 289 CB LYS A 19 13.272 4.413 0.184 1.00 0.00 C ATOM 290 CG LYS A 19 12.654 4.745 1.534 1.00 0.00 C ATOM 291 CD LYS A 19 13.515 5.724 2.320 1.00 0.00 C ATOM 292 CE LYS A 19 14.184 5.051 3.508 1.00 0.00 C ATOM 293 NZ LYS A 19 15.605 4.706 3.225 1.00 0.00 N1+ ATOM 0 H LYS A 19 11.292 2.948 0.073 1.00 0.00 H new ATOM 0 HA LYS A 19 13.891 2.760 -1.039 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.267 4.855 0.131 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.675 4.875 -0.603 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.662 5.171 1.385 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.525 3.829 2.111 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.276 6.148 1.665 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.899 6.552 2.670 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.137 5.712 4.373 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.636 4.146 3.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.149 4.721 4.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.655 3.756 2.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 16.005 5.400 2.561 1.00 0.00 H new ATOM 307 N VAL A 20 13.501 1.697 2.010 1.00 0.00 N ATOM 308 CA VAL A 20 14.162 1.026 3.123 1.00 0.00 C ATOM 309 C VAL A 20 15.092 1.979 3.864 1.00 0.00 C ATOM 310 O VAL A 20 16.231 2.182 3.391 1.00 0.00 O ATOM 311 CB VAL A 20 14.972 -0.195 2.647 1.00 0.00 C ATOM 312 CG1 VAL A 20 15.445 -1.018 3.836 1.00 0.00 C ATOM 313 CG2 VAL A 20 14.147 -1.047 1.694 1.00 0.00 C ATOM 314 OXT VAL A 20 14.675 2.518 4.911 1.00 0.00 O ATOM 0 H VAL A 20 12.483 1.711 2.071 1.00 0.00 H new ATOM 0 HA VAL A 20 13.376 0.688 3.798 1.00 0.00 H new ATOM 0 HB VAL A 20 15.850 0.163 2.109 1.00 0.00 H new ATOM 0 HG11 VAL A 20 16.015 -1.876 3.481 1.00 0.00 H new ATOM 0 HG12 VAL A 20 16.077 -0.402 4.476 1.00 0.00 H new ATOM 0 HG13 VAL A 20 14.582 -1.366 4.404 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.737 -1.904 1.369 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.249 -1.396 2.203 1.00 0.00 H new ATOM 0 HG23 VAL A 20 13.864 -0.452 0.826 1.00 0.00 H new TER 324 VAL A 20