USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 168 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 2 TYR OH : rot -19:sc= 0.0653 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 9 ASN : amide:sc= -0.699 K(o=-0.7,f=-1.6!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -36:sc= 0.133 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 23 N TYR A 2 0.881 -1.535 -1.893 1.00 21.12 N ATOM 24 CA TYR A 2 0.032 -2.167 -2.895 1.00 54.25 C ATOM 25 C TYR A 2 -0.923 -1.153 -3.518 1.00 14.34 C ATOM 26 O TYR A 2 -2.041 -1.493 -3.904 1.00 1.10 O ATOM 27 CB TYR A 2 -0.762 -3.315 -2.271 1.00 74.41 C ATOM 28 CG TYR A 2 -1.578 -4.102 -3.272 1.00 54.21 C ATOM 29 CD1 TYR A 2 -1.202 -4.164 -4.608 1.00 54.04 C ATOM 30 CD2 TYR A 2 -2.725 -4.782 -2.882 1.00 55.31 C ATOM 31 CE1 TYR A 2 -1.945 -4.881 -5.527 1.00 11.43 C ATOM 32 CE2 TYR A 2 -3.473 -5.502 -3.793 1.00 54.02 C ATOM 33 CZ TYR A 2 -3.079 -5.548 -5.114 1.00 73.22 C ATOM 34 OH TYR A 2 -3.822 -6.263 -6.025 1.00 75.52 O ATOM 0 HA TYR A 2 0.675 -2.564 -3.681 1.00 54.25 H new ATOM 0 HB2 TYR A 2 -0.072 -3.991 -1.766 1.00 74.41 H new ATOM 0 HB3 TYR A 2 -1.428 -2.912 -1.508 1.00 74.41 H new ATOM 0 HD1 TYR A 2 -0.314 -3.643 -4.934 1.00 54.04 H new ATOM 0 HD2 TYR A 2 -3.037 -4.747 -1.849 1.00 55.31 H new ATOM 0 HE1 TYR A 2 -1.639 -4.919 -6.562 1.00 11.43 H new ATOM 0 HE2 TYR A 2 -4.361 -6.026 -3.473 1.00 54.02 H new ATOM 0 HH TYR A 2 -3.609 -5.959 -6.932 1.00 75.52 H new ATOM 44 N GLU A 3 -0.473 0.095 -3.611 1.00 60.41 N ATOM 45 CA GLU A 3 -1.287 1.159 -4.186 1.00 71.00 C ATOM 46 C GLU A 3 -0.774 1.550 -5.569 1.00 3.12 C ATOM 47 O GLU A 3 -1.525 1.550 -6.544 1.00 52.12 O ATOM 48 CB GLU A 3 -1.291 2.382 -3.267 1.00 23.05 C ATOM 49 CG GLU A 3 -2.670 2.986 -3.063 1.00 1.32 C ATOM 50 CD GLU A 3 -2.673 4.098 -2.032 1.00 11.21 C ATOM 51 OE1 GLU A 3 -1.601 4.698 -1.803 1.00 74.52 O ATOM 52 OE2 GLU A 3 -3.746 4.369 -1.454 1.00 32.02 O ATOM 0 H GLU A 3 0.450 0.393 -3.296 1.00 60.41 H new ATOM 0 HA GLU A 3 -2.306 0.787 -4.288 1.00 71.00 H new ATOM 0 HB2 GLU A 3 -0.881 2.099 -2.298 1.00 23.05 H new ATOM 0 HB3 GLU A 3 -0.629 3.141 -3.684 1.00 23.05 H new ATOM 0 HG2 GLU A 3 -3.036 3.375 -4.013 1.00 1.32 H new ATOM 0 HG3 GLU A 3 -3.362 2.204 -2.751 1.00 1.32 H new ATOM 59 N ILE A 4 0.510 1.883 -5.644 1.00 44.31 N ATOM 60 CA ILE A 4 1.124 2.276 -6.906 1.00 64.14 C ATOM 61 C ILE A 4 2.359 1.432 -7.203 1.00 24.11 C ATOM 62 O ILE A 4 2.926 1.502 -8.294 1.00 62.10 O ATOM 63 CB ILE A 4 1.523 3.764 -6.900 1.00 33.30 C ATOM 64 CG1 ILE A 4 1.779 4.252 -8.327 1.00 71.43 C ATOM 65 CG2 ILE A 4 2.753 3.979 -6.032 1.00 24.21 C ATOM 66 CD1 ILE A 4 2.178 5.709 -8.405 1.00 62.43 C ATOM 0 H ILE A 4 1.145 1.888 -4.846 1.00 44.31 H new ATOM 0 HA ILE A 4 0.378 2.112 -7.684 1.00 64.14 H new ATOM 0 HB ILE A 4 0.701 4.344 -6.480 1.00 33.30 H new ATOM 0 HG12 ILE A 4 2.565 3.644 -8.775 1.00 71.43 H new ATOM 0 HG13 ILE A 4 0.879 4.098 -8.922 1.00 71.43 H new ATOM 0 HG21 ILE A 4 3.022 5.035 -6.038 1.00 24.21 H new ATOM 0 HG22 ILE A 4 2.537 3.665 -5.011 1.00 24.21 H new ATOM 0 HG23 ILE A 4 3.583 3.391 -6.424 1.00 24.21 H new ATOM 0 HD11 ILE A 4 2.343 5.986 -9.446 1.00 62.43 H new ATOM 0 HD12 ILE A 4 1.383 6.327 -7.987 1.00 62.43 H new ATOM 0 HD13 ILE A 4 3.095 5.866 -7.838 1.00 62.43 H new ATOM 78 N THR A 5 2.772 0.632 -6.224 1.00 74.25 N ATOM 79 CA THR A 5 3.939 -0.227 -6.380 1.00 51.10 C ATOM 80 C THR A 5 3.541 -1.610 -6.882 1.00 32.23 C ATOM 81 O THR A 5 3.783 -1.956 -8.039 1.00 34.44 O ATOM 82 CB THR A 5 4.707 -0.376 -5.053 1.00 44.04 C ATOM 83 OG1 THR A 5 5.393 0.843 -4.745 1.00 63.41 O ATOM 84 CG2 THR A 5 5.707 -1.520 -5.133 1.00 33.24 C ATOM 0 H THR A 5 2.315 0.562 -5.315 1.00 74.25 H new ATOM 0 HA THR A 5 4.587 0.250 -7.115 1.00 51.10 H new ATOM 0 HB THR A 5 3.988 -0.597 -4.264 1.00 44.04 H new ATOM 0 HG1 THR A 5 5.877 0.741 -3.899 1.00 63.41 H new ATOM 0 HG21 THR A 5 6.238 -1.606 -4.185 1.00 33.24 H new ATOM 0 HG22 THR A 5 5.179 -2.451 -5.340 1.00 33.24 H new ATOM 0 HG23 THR A 5 6.422 -1.323 -5.932 1.00 33.24 H new ATOM 92 N THR A 6 2.928 -2.399 -6.005 1.00 30.25 N ATOM 93 CA THR A 6 2.497 -3.746 -6.358 1.00 55.45 C ATOM 94 C THR A 6 1.230 -3.712 -7.207 1.00 3.04 C ATOM 95 O THR A 6 0.926 -4.667 -7.923 1.00 3.44 O ATOM 96 CB THR A 6 2.238 -4.601 -5.104 1.00 12.33 C ATOM 97 OG1 THR A 6 3.453 -4.766 -4.364 1.00 52.51 O ATOM 98 CG2 THR A 6 1.680 -5.964 -5.484 1.00 24.24 C ATOM 0 H THR A 6 2.719 -2.128 -5.044 1.00 30.25 H new ATOM 0 HA THR A 6 3.306 -4.196 -6.933 1.00 55.45 H new ATOM 0 HB THR A 6 1.504 -4.086 -4.485 1.00 12.33 H new ATOM 0 HG1 THR A 6 3.279 -5.309 -3.567 1.00 52.51 H new ATOM 0 HG21 THR A 6 1.505 -6.550 -4.582 1.00 24.24 H new ATOM 0 HG22 THR A 6 0.740 -5.836 -6.021 1.00 24.24 H new ATOM 0 HG23 THR A 6 2.394 -6.485 -6.122 1.00 24.24 H new ATOM 106 N ILE A 7 0.496 -2.608 -7.122 1.00 3.30 N ATOM 107 CA ILE A 7 -0.736 -2.450 -7.884 1.00 34.22 C ATOM 108 C ILE A 7 -0.461 -2.461 -9.384 1.00 21.54 C ATOM 109 O ILE A 7 -1.325 -2.826 -10.182 1.00 21.32 O ATOM 110 CB ILE A 7 -1.462 -1.142 -7.516 1.00 70.44 C ATOM 111 CG1 ILE A 7 -2.783 -1.448 -6.807 1.00 61.32 C ATOM 112 CG2 ILE A 7 -1.705 -0.304 -8.762 1.00 53.41 C ATOM 113 CD1 ILE A 7 -3.834 -2.042 -7.718 1.00 73.41 C ATOM 0 H ILE A 7 0.733 -1.810 -6.533 1.00 3.30 H new ATOM 0 HA ILE A 7 -1.375 -3.295 -7.628 1.00 34.22 H new ATOM 0 HB ILE A 7 -0.830 -0.572 -6.835 1.00 70.44 H new ATOM 0 HG12 ILE A 7 -2.594 -2.139 -5.985 1.00 61.32 H new ATOM 0 HG13 ILE A 7 -3.172 -0.529 -6.368 1.00 61.32 H new ATOM 0 HG21 ILE A 7 -2.219 0.617 -8.487 1.00 53.41 H new ATOM 0 HG22 ILE A 7 -0.751 -0.061 -9.229 1.00 53.41 H new ATOM 0 HG23 ILE A 7 -2.320 -0.866 -9.464 1.00 53.41 H new ATOM 0 HD11 ILE A 7 -4.743 -2.233 -7.148 1.00 73.41 H new ATOM 0 HD12 ILE A 7 -4.052 -1.344 -8.526 1.00 73.41 H new ATOM 0 HD13 ILE A 7 -3.465 -2.978 -8.137 1.00 73.41 H new ATOM 125 N HIS A 8 0.749 -2.061 -9.761 1.00 23.14 N ATOM 126 CA HIS A 8 1.140 -2.027 -11.165 1.00 63.34 C ATOM 127 C HIS A 8 2.272 -3.014 -11.438 1.00 54.03 C ATOM 128 O HIS A 8 2.741 -3.137 -12.569 1.00 23.05 O ATOM 129 CB HIS A 8 1.572 -0.616 -11.563 1.00 3.54 C ATOM 130 CG HIS A 8 0.666 0.028 -12.567 1.00 23.13 C ATOM 131 ND1 HIS A 8 0.503 -0.452 -13.849 1.00 54.00 N ATOM 132 CD2 HIS A 8 -0.129 1.119 -12.470 1.00 70.15 C ATOM 133 CE1 HIS A 8 -0.353 0.317 -14.499 1.00 2.13 C ATOM 134 NE2 HIS A 8 -0.751 1.278 -13.684 1.00 74.53 N ATOM 0 H HIS A 8 1.476 -1.756 -9.113 1.00 23.14 H new ATOM 0 HA HIS A 8 0.276 -2.316 -11.764 1.00 63.34 H new ATOM 0 HB2 HIS A 8 1.613 0.008 -10.670 1.00 3.54 H new ATOM 0 HB3 HIS A 8 2.582 -0.656 -11.970 1.00 3.54 H new ATOM 0 HD2 HIS A 8 -0.251 1.747 -11.600 1.00 70.15 H new ATOM 0 HE1 HIS A 8 -0.673 0.183 -15.522 1.00 2.13 H new ATOM 0 HE2 HIS A 8 -1.413 2.018 -13.919 1.00 74.53 H new ATOM 142 N ASN A 9 2.704 -3.714 -10.395 1.00 4.04 N ATOM 143 CA ASN A 9 3.782 -4.689 -10.522 1.00 13.21 C ATOM 144 C ASN A 9 3.236 -6.113 -10.470 1.00 10.53 C ATOM 145 O ASN A 9 3.725 -7.003 -11.167 1.00 11.41 O ATOM 146 CB ASN A 9 4.815 -4.486 -9.412 1.00 41.30 C ATOM 147 CG ASN A 9 5.411 -5.794 -8.931 1.00 24.42 C ATOM 148 OD1 ASN A 9 5.870 -6.611 -9.729 1.00 62.24 O ATOM 149 ND2 ASN A 9 5.407 -5.999 -7.619 1.00 31.43 N ATOM 0 H ASN A 9 2.325 -3.625 -9.452 1.00 4.04 H new ATOM 0 HA ASN A 9 4.263 -4.538 -11.488 1.00 13.21 H new ATOM 0 HB2 ASN A 9 5.613 -3.838 -9.776 1.00 41.30 H new ATOM 0 HB3 ASN A 9 4.346 -3.973 -8.572 1.00 41.30 H new ATOM 0 HD21 ASN A 9 5.795 -6.861 -7.236 1.00 31.43 H new ATOM 0 HD22 ASN A 9 5.016 -5.294 -6.994 1.00 31.43 H new ATOM 156 N LEU A 10 2.220 -6.321 -9.640 1.00 11.43 N ATOM 157 CA LEU A 10 1.606 -7.636 -9.496 1.00 61.23 C ATOM 158 C LEU A 10 0.251 -7.684 -10.195 1.00 62.03 C ATOM 159 O LEU A 10 -0.422 -8.715 -10.197 1.00 13.31 O ATOM 160 CB LEU A 10 1.442 -7.985 -8.016 1.00 73.51 C ATOM 161 CG LEU A 10 0.889 -9.379 -7.713 1.00 3.44 C ATOM 162 CD1 LEU A 10 1.964 -10.254 -7.086 1.00 73.15 C ATOM 163 CD2 LEU A 10 -0.324 -9.284 -6.798 1.00 44.25 C ATOM 0 H LEU A 10 1.804 -5.595 -9.056 1.00 11.43 H new ATOM 0 HA LEU A 10 2.262 -8.369 -9.965 1.00 61.23 H new ATOM 0 HB2 LEU A 10 2.413 -7.888 -7.530 1.00 73.51 H new ATOM 0 HB3 LEU A 10 0.782 -7.247 -7.560 1.00 73.51 H new ATOM 0 HG LEU A 10 0.577 -9.838 -8.651 1.00 3.44 H new ATOM 0 HD11 LEU A 10 1.553 -11.242 -6.877 1.00 73.15 H new ATOM 0 HD12 LEU A 10 2.804 -10.348 -7.775 1.00 73.15 H new ATOM 0 HD13 LEU A 10 2.307 -9.800 -6.156 1.00 73.15 H new ATOM 0 HD21 LEU A 10 -0.704 -10.285 -6.593 1.00 44.25 H new ATOM 0 HD22 LEU A 10 -0.037 -8.806 -5.861 1.00 44.25 H new ATOM 0 HD23 LEU A 10 -1.101 -8.693 -7.284 1.00 44.25 H new ATOM 175 N PHE A 11 -0.142 -6.563 -10.790 1.00 43.34 N ATOM 176 CA PHE A 11 -1.416 -6.477 -11.494 1.00 42.25 C ATOM 177 C PHE A 11 -1.205 -6.095 -12.957 1.00 4.55 C ATOM 178 O PHE A 11 -2.147 -6.082 -13.748 1.00 52.23 O ATOM 179 CB PHE A 11 -2.330 -5.455 -10.815 1.00 51.14 C ATOM 180 CG PHE A 11 -3.723 -5.963 -10.575 1.00 61.20 C ATOM 181 CD1 PHE A 11 -4.030 -6.661 -9.418 1.00 41.20 C ATOM 182 CD2 PHE A 11 -4.725 -5.744 -11.506 1.00 40.34 C ATOM 183 CE1 PHE A 11 -5.311 -7.130 -9.193 1.00 43.44 C ATOM 184 CE2 PHE A 11 -6.007 -6.210 -11.287 1.00 55.32 C ATOM 185 CZ PHE A 11 -6.300 -6.905 -10.130 1.00 15.51 C ATOM 0 H PHE A 11 0.404 -5.701 -10.799 1.00 43.34 H new ATOM 0 HA PHE A 11 -1.889 -7.458 -11.458 1.00 42.25 H new ATOM 0 HB2 PHE A 11 -1.889 -5.162 -9.862 1.00 51.14 H new ATOM 0 HB3 PHE A 11 -2.380 -4.558 -11.432 1.00 51.14 H new ATOM 0 HD1 PHE A 11 -3.259 -6.841 -8.683 1.00 41.20 H new ATOM 0 HD2 PHE A 11 -4.501 -5.203 -12.413 1.00 40.34 H new ATOM 0 HE1 PHE A 11 -5.538 -7.671 -8.286 1.00 43.44 H new ATOM 0 HE2 PHE A 11 -6.780 -6.031 -12.020 1.00 55.32 H new ATOM 0 HZ PHE A 11 -7.301 -7.272 -9.958 1.00 15.51 H new ATOM 195 N ARG A 12 0.039 -5.783 -13.307 1.00 20.03 N ATOM 196 CA ARG A 12 0.375 -5.399 -14.672 1.00 53.54 C ATOM 197 C ARG A 12 -0.210 -6.389 -15.675 1.00 63.12 C ATOM 198 O ARG A 12 -0.669 -6.003 -16.750 1.00 62.04 O ATOM 199 CB ARG A 12 1.893 -5.318 -14.844 1.00 33.42 C ATOM 200 CG ARG A 12 2.640 -6.474 -14.199 1.00 23.01 C ATOM 201 CD ARG A 12 3.639 -7.098 -15.161 1.00 51.22 C ATOM 202 NE ARG A 12 4.567 -7.997 -14.480 1.00 52.15 N ATOM 203 CZ ARG A 12 5.544 -7.579 -13.684 1.00 44.11 C ATOM 204 NH1 ARG A 12 5.720 -6.282 -13.469 1.00 63.44 N ATOM 205 NH2 ARG A 12 6.348 -8.459 -13.100 1.00 41.52 N ATOM 0 H ARG A 12 0.830 -5.789 -12.664 1.00 20.03 H new ATOM 0 HA ARG A 12 -0.057 -4.417 -14.863 1.00 53.54 H new ATOM 0 HB2 ARG A 12 2.129 -5.292 -15.908 1.00 33.42 H new ATOM 0 HB3 ARG A 12 2.250 -4.381 -14.415 1.00 33.42 H new ATOM 0 HG2 ARG A 12 3.162 -6.120 -13.310 1.00 23.01 H new ATOM 0 HG3 ARG A 12 1.928 -7.231 -13.871 1.00 23.01 H new ATOM 0 HD2 ARG A 12 3.103 -7.648 -15.934 1.00 51.22 H new ATOM 0 HD3 ARG A 12 4.200 -6.310 -15.662 1.00 51.22 H new ATOM 0 HE ARG A 12 4.459 -9.001 -14.624 1.00 52.15 H new ATOM 0 HH11 ARG A 12 5.104 -5.603 -13.916 1.00 63.44 H new ATOM 0 HH12 ARG A 12 6.471 -5.964 -12.857 1.00 63.44 H new ATOM 0 HH21 ARG A 12 6.216 -9.457 -13.263 1.00 41.52 H new ATOM 0 HH22 ARG A 12 7.098 -8.137 -12.489 1.00 41.52 H new ATOM 219 N LYS A 13 -0.189 -7.668 -15.316 1.00 63.24 N ATOM 220 CA LYS A 13 -0.717 -8.715 -16.183 1.00 25.30 C ATOM 221 C LYS A 13 -2.193 -8.478 -16.486 1.00 65.10 C ATOM 222 O LYS A 13 -2.627 -8.588 -17.634 1.00 3.35 O ATOM 223 CB LYS A 13 -0.533 -10.087 -15.530 1.00 31.01 C ATOM 224 CG LYS A 13 0.902 -10.384 -15.132 1.00 23.13 C ATOM 225 CD LYS A 13 0.997 -11.640 -14.282 1.00 33.21 C ATOM 226 CE LYS A 13 2.323 -11.713 -13.540 1.00 54.12 C ATOM 227 NZ LYS A 13 2.702 -13.117 -13.220 1.00 5.34 N ATOM 0 H LYS A 13 0.188 -8.005 -14.430 1.00 63.24 H new ATOM 0 HA LYS A 13 -0.163 -8.689 -17.121 1.00 25.30 H new ATOM 0 HB2 LYS A 13 -1.166 -10.147 -14.645 1.00 31.01 H new ATOM 0 HB3 LYS A 13 -0.877 -10.857 -16.220 1.00 31.01 H new ATOM 0 HG2 LYS A 13 1.512 -10.503 -16.028 1.00 23.13 H new ATOM 0 HG3 LYS A 13 1.310 -9.538 -14.579 1.00 23.13 H new ATOM 0 HD2 LYS A 13 0.176 -11.658 -13.565 1.00 33.21 H new ATOM 0 HD3 LYS A 13 0.885 -12.519 -14.917 1.00 33.21 H new ATOM 0 HE2 LYS A 13 3.104 -11.255 -14.146 1.00 54.12 H new ATOM 0 HE3 LYS A 13 2.256 -11.136 -12.618 1.00 54.12 H new ATOM 0 HZ1 LYS A 13 3.611 -13.125 -12.715 1.00 5.34 H new ATOM 0 HZ2 LYS A 13 1.969 -13.546 -12.620 1.00 5.34 H new ATOM 0 HZ3 LYS A 13 2.791 -13.662 -14.101 1.00 5.34 H new ATOM 241 N LEU A 14 -2.959 -8.151 -15.451 1.00 70.44 N ATOM 242 CA LEU A 14 -4.387 -7.897 -15.607 1.00 40.23 C ATOM 243 C LEU A 14 -4.630 -6.534 -16.249 1.00 33.43 C ATOM 244 O LEU A 14 -5.423 -6.408 -17.183 1.00 45.02 O ATOM 245 CB LEU A 14 -5.089 -7.967 -14.250 1.00 2.21 C ATOM 246 CG LEU A 14 -5.127 -9.343 -13.584 1.00 51.14 C ATOM 247 CD1 LEU A 14 -5.803 -9.259 -12.225 1.00 22.55 C ATOM 248 CD2 LEU A 14 -5.842 -10.347 -14.477 1.00 32.14 C ATOM 0 H LEU A 14 -2.615 -8.056 -14.495 1.00 70.44 H new ATOM 0 HA LEU A 14 -4.799 -8.665 -16.262 1.00 40.23 H new ATOM 0 HB2 LEU A 14 -4.596 -7.271 -13.572 1.00 2.21 H new ATOM 0 HB3 LEU A 14 -6.114 -7.618 -14.375 1.00 2.21 H new ATOM 0 HG LEU A 14 -4.102 -9.683 -13.436 1.00 51.14 H new ATOM 0 HD11 LEU A 14 -5.821 -10.247 -11.766 1.00 22.55 H new ATOM 0 HD12 LEU A 14 -5.250 -8.572 -11.585 1.00 22.55 H new ATOM 0 HD13 LEU A 14 -6.824 -8.898 -12.348 1.00 22.55 H new ATOM 0 HD21 LEU A 14 -5.860 -11.321 -13.988 1.00 32.14 H new ATOM 0 HD22 LEU A 14 -6.864 -10.012 -14.656 1.00 32.14 H new ATOM 0 HD23 LEU A 14 -5.315 -10.428 -15.428 1.00 32.14 H new ATOM 260 N THR A 15 -3.942 -5.516 -15.742 1.00 51.01 N ATOM 261 CA THR A 15 -4.082 -4.163 -16.266 1.00 32.13 C ATOM 262 C THR A 15 -3.961 -4.146 -17.785 1.00 61.31 C ATOM 263 O THR A 15 -4.654 -3.388 -18.465 1.00 23.40 O ATOM 264 CB THR A 15 -3.024 -3.217 -15.667 1.00 55.31 C ATOM 265 OG1 THR A 15 -1.728 -3.545 -16.178 1.00 62.32 O ATOM 266 CG2 THR A 15 -3.015 -3.307 -14.149 1.00 24.44 C ATOM 0 H THR A 15 -3.282 -5.603 -14.969 1.00 51.01 H new ATOM 0 HA THR A 15 -5.074 -3.814 -15.980 1.00 32.13 H new ATOM 0 HB THR A 15 -3.278 -2.196 -15.952 1.00 55.31 H new ATOM 0 HG1 THR A 15 -1.656 -4.516 -16.289 1.00 62.32 H new ATOM 0 HG21 THR A 15 -2.260 -2.630 -13.749 1.00 24.44 H new ATOM 0 HG22 THR A 15 -3.995 -3.027 -13.762 1.00 24.44 H new ATOM 0 HG23 THR A 15 -2.784 -4.328 -13.846 1.00 24.44 H new ATOM 274 N HIS A 16 -3.077 -4.987 -18.313 1.00 41.01 N ATOM 275 CA HIS A 16 -2.866 -5.069 -19.754 1.00 31.30 C ATOM 276 C HIS A 16 -3.816 -6.083 -20.385 1.00 1.00 C ATOM 277 O HIS A 16 -4.159 -5.977 -21.563 1.00 31.15 O ATOM 278 CB HIS A 16 -1.417 -5.453 -20.058 1.00 14.43 C ATOM 279 CG HIS A 16 -0.983 -5.098 -21.446 1.00 45.33 C ATOM 280 ND1 HIS A 16 -0.363 -3.906 -21.760 1.00 31.25 N ATOM 281 CD2 HIS A 16 -1.079 -5.786 -22.607 1.00 70.55 C ATOM 282 CE1 HIS A 16 -0.099 -3.877 -23.054 1.00 11.34 C ATOM 283 NE2 HIS A 16 -0.523 -5.006 -23.591 1.00 71.22 N ATOM 0 H HIS A 16 -2.496 -5.621 -17.765 1.00 41.01 H new ATOM 0 HA HIS A 16 -3.072 -4.088 -20.183 1.00 31.30 H new ATOM 0 HB2 HIS A 16 -0.761 -4.957 -19.343 1.00 14.43 H new ATOM 0 HB3 HIS A 16 -1.296 -6.526 -19.911 1.00 14.43 H new ATOM 0 HD2 HIS A 16 -1.513 -6.767 -22.736 1.00 70.55 H new ATOM 0 HE1 HIS A 16 0.382 -3.067 -23.583 1.00 11.34 H new ATOM 0 HE2 HIS A 16 -0.450 -5.258 -24.577 1.00 71.22 H new ATOM 291 N ARG A 17 -4.236 -7.065 -19.594 1.00 51.11 N ATOM 292 CA ARG A 17 -5.144 -8.098 -20.076 1.00 74.51 C ATOM 293 C ARG A 17 -6.574 -7.821 -19.622 1.00 13.24 C ATOM 294 O ARG A 17 -7.342 -7.158 -20.321 1.00 3.33 O ATOM 295 CB ARG A 17 -4.697 -9.474 -19.577 1.00 12.41 C ATOM 296 CG ARG A 17 -3.415 -9.969 -20.225 1.00 23.33 C ATOM 297 CD ARG A 17 -2.936 -11.267 -19.592 1.00 13.31 C ATOM 298 NE ARG A 17 -3.399 -12.439 -20.330 1.00 42.22 N ATOM 299 CZ ARG A 17 -2.857 -12.849 -21.472 1.00 34.13 C ATOM 300 NH1 ARG A 17 -1.839 -12.186 -22.003 1.00 15.14 N ATOM 301 NH2 ARG A 17 -3.334 -13.925 -22.084 1.00 61.43 N ATOM 0 H ARG A 17 -3.962 -7.167 -18.617 1.00 51.11 H new ATOM 0 HA ARG A 17 -5.119 -8.088 -21.166 1.00 74.51 H new ATOM 0 HB2 ARG A 17 -4.555 -9.431 -18.497 1.00 12.41 H new ATOM 0 HB3 ARG A 17 -5.492 -10.196 -19.766 1.00 12.41 H new ATOM 0 HG2 ARG A 17 -3.581 -10.122 -21.291 1.00 23.33 H new ATOM 0 HG3 ARG A 17 -2.640 -9.208 -20.129 1.00 23.33 H new ATOM 0 HD2 ARG A 17 -1.847 -11.271 -19.552 1.00 13.31 H new ATOM 0 HD3 ARG A 17 -3.293 -11.322 -18.563 1.00 13.31 H new ATOM 0 HE ARG A 17 -4.181 -12.972 -19.948 1.00 42.22 H new ATOM 0 HH11 ARG A 17 -1.469 -11.359 -21.535 1.00 15.14 H new ATOM 0 HH12 ARG A 17 -1.425 -12.503 -22.880 1.00 15.14 H new ATOM 0 HH21 ARG A 17 -4.117 -14.438 -21.678 1.00 61.43 H new ATOM 0 HH22 ARG A 17 -2.918 -14.240 -22.961 1.00 61.43 H new ATOM 315 N LEU A 18 -6.926 -8.332 -18.447 1.00 70.32 N ATOM 316 CA LEU A 18 -8.264 -8.140 -17.899 1.00 31.12 C ATOM 317 C LEU A 18 -8.200 -7.489 -16.521 1.00 24.11 C ATOM 318 O LEU A 18 -8.389 -8.151 -15.500 1.00 71.24 O ATOM 319 CB LEU A 18 -8.997 -9.480 -17.809 1.00 0.24 C ATOM 320 CG LEU A 18 -8.274 -10.590 -17.045 1.00 73.11 C ATOM 321 CD1 LEU A 18 -9.191 -11.201 -15.997 1.00 32.12 C ATOM 322 CD2 LEU A 18 -7.773 -11.659 -18.006 1.00 2.44 C ATOM 0 H LEU A 18 -6.303 -8.882 -17.856 1.00 70.32 H new ATOM 0 HA LEU A 18 -8.812 -7.477 -18.569 1.00 31.12 H new ATOM 0 HB2 LEU A 18 -9.964 -9.311 -17.336 1.00 0.24 H new ATOM 0 HB3 LEU A 18 -9.194 -9.832 -18.821 1.00 0.24 H new ATOM 0 HG LEU A 18 -7.414 -10.154 -16.536 1.00 73.11 H new ATOM 0 HD11 LEU A 18 -8.660 -11.989 -15.463 1.00 32.12 H new ATOM 0 HD12 LEU A 18 -9.501 -10.430 -15.291 1.00 32.12 H new ATOM 0 HD13 LEU A 18 -10.070 -11.622 -16.484 1.00 32.12 H new ATOM 0 HD21 LEU A 18 -7.261 -12.441 -17.445 1.00 2.44 H new ATOM 0 HD22 LEU A 18 -8.618 -12.091 -18.542 1.00 2.44 H new ATOM 0 HD23 LEU A 18 -7.081 -11.212 -18.719 1.00 2.44 H new ATOM 334 N PHE A 19 -7.933 -6.187 -16.499 1.00 62.41 N ATOM 335 CA PHE A 19 -7.845 -5.446 -15.247 1.00 3.14 C ATOM 336 C PHE A 19 -9.068 -5.707 -14.373 1.00 21.13 C ATOM 337 O PHE A 19 -8.970 -6.343 -13.323 1.00 42.10 O ATOM 338 CB PHE A 19 -7.713 -3.947 -15.525 1.00 32.13 C ATOM 339 CG PHE A 19 -7.230 -3.158 -14.342 1.00 10.04 C ATOM 340 CD1 PHE A 19 -6.145 -3.593 -13.598 1.00 44.05 C ATOM 341 CD2 PHE A 19 -7.862 -1.981 -13.972 1.00 63.33 C ATOM 342 CE1 PHE A 19 -5.697 -2.869 -12.509 1.00 51.03 C ATOM 343 CE2 PHE A 19 -7.419 -1.253 -12.885 1.00 5.05 C ATOM 344 CZ PHE A 19 -6.336 -1.698 -12.151 1.00 42.14 C ATOM 0 H PHE A 19 -7.774 -5.624 -17.334 1.00 62.41 H new ATOM 0 HA PHE A 19 -6.959 -5.789 -14.713 1.00 3.14 H new ATOM 0 HB2 PHE A 19 -7.023 -3.799 -16.356 1.00 32.13 H new ATOM 0 HB3 PHE A 19 -8.681 -3.558 -15.841 1.00 32.13 H new ATOM 0 HD1 PHE A 19 -5.643 -4.509 -13.872 1.00 44.05 H new ATOM 0 HD2 PHE A 19 -8.710 -1.629 -14.540 1.00 63.33 H new ATOM 0 HE1 PHE A 19 -4.849 -3.218 -11.939 1.00 51.03 H new ATOM 0 HE2 PHE A 19 -7.919 -0.336 -12.609 1.00 5.05 H new ATOM 0 HZ PHE A 19 -5.990 -1.131 -11.299 1.00 42.14 H new