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 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 76:sc= -0.664 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.006) USER MOD Single : A 9 ASN : amide:sc= -1.1 K(o=-1.1,f=-1.7!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -39:sc= -0.625 USER MOD Single : A 16 HIS : no HD1:sc= -0.184 X(o=-0.18,f=-0.027) USER MOD ----------------------------------------------------------------- ATOM 23 N TYR A 2 0.609 -1.323 -1.814 1.00 72.52 N ATOM 24 CA TYR A 2 -0.186 -1.898 -2.893 1.00 40.12 C ATOM 25 C TYR A 2 -1.078 -0.840 -3.536 1.00 3.22 C ATOM 26 O TYR A 2 -2.255 -1.082 -3.798 1.00 52.21 O ATOM 27 CB TYR A 2 -1.042 -3.051 -2.366 1.00 51.33 C ATOM 28 CG TYR A 2 -1.306 -4.128 -3.394 1.00 51.21 C ATOM 29 CD1 TYR A 2 -1.520 -3.804 -4.728 1.00 72.54 C ATOM 30 CD2 TYR A 2 -1.343 -5.468 -3.031 1.00 63.40 C ATOM 31 CE1 TYR A 2 -1.762 -4.785 -5.671 1.00 55.00 C ATOM 32 CE2 TYR A 2 -1.583 -6.456 -3.967 1.00 2.40 C ATOM 33 CZ TYR A 2 -1.792 -6.109 -5.285 1.00 53.05 C ATOM 34 OH TYR A 2 -2.033 -7.089 -6.221 1.00 32.34 O ATOM 0 HA TYR A 2 0.499 -2.280 -3.651 1.00 40.12 H new ATOM 0 HB2 TYR A 2 -0.545 -3.497 -1.504 1.00 51.33 H new ATOM 0 HB3 TYR A 2 -1.995 -2.654 -2.015 1.00 51.33 H new ATOM 0 HD1 TYR A 2 -1.497 -2.768 -5.033 1.00 72.54 H new ATOM 0 HD2 TYR A 2 -1.181 -5.743 -1.999 1.00 63.40 H new ATOM 0 HE1 TYR A 2 -1.927 -4.517 -6.704 1.00 55.00 H new ATOM 0 HE2 TYR A 2 -1.607 -7.494 -3.668 1.00 2.40 H new ATOM 0 HH TYR A 2 -2.020 -7.967 -5.786 1.00 32.34 H new ATOM 44 N GLU A 3 -0.506 0.334 -3.787 1.00 23.32 N ATOM 45 CA GLU A 3 -1.248 1.429 -4.399 1.00 14.45 C ATOM 46 C GLU A 3 -0.614 1.844 -5.723 1.00 71.22 C ATOM 47 O GLU A 3 -1.245 1.763 -6.778 1.00 20.35 O ATOM 48 CB GLU A 3 -1.305 2.629 -3.450 1.00 63.12 C ATOM 49 CG GLU A 3 -1.760 2.273 -2.045 1.00 21.11 C ATOM 50 CD GLU A 3 -2.038 3.497 -1.194 1.00 61.11 C ATOM 51 OE1 GLU A 3 -1.825 4.624 -1.689 1.00 64.41 O ATOM 52 OE2 GLU A 3 -2.468 3.329 -0.034 1.00 70.41 O ATOM 0 H GLU A 3 0.468 0.550 -3.576 1.00 23.32 H new ATOM 0 HA GLU A 3 -2.262 1.081 -4.595 1.00 14.45 H new ATOM 0 HB2 GLU A 3 -0.317 3.087 -3.398 1.00 63.12 H new ATOM 0 HB3 GLU A 3 -1.982 3.377 -3.863 1.00 63.12 H new ATOM 0 HG2 GLU A 3 -2.661 1.663 -2.103 1.00 21.11 H new ATOM 0 HG3 GLU A 3 -0.994 1.666 -1.562 1.00 21.11 H new ATOM 59 N ILE A 4 0.637 2.288 -5.660 1.00 55.11 N ATOM 60 CA ILE A 4 1.356 2.715 -6.854 1.00 23.44 C ATOM 61 C ILE A 4 2.707 2.015 -6.961 1.00 32.43 C ATOM 62 O ILE A 4 3.595 2.462 -7.687 1.00 4.14 O ATOM 63 CB ILE A 4 1.579 4.239 -6.863 1.00 35.45 C ATOM 64 CG1 ILE A 4 0.318 4.963 -6.385 1.00 22.55 C ATOM 65 CG2 ILE A 4 1.970 4.709 -8.256 1.00 31.35 C ATOM 66 CD1 ILE A 4 -0.902 4.675 -7.231 1.00 62.42 C ATOM 0 H ILE A 4 1.173 2.361 -4.795 1.00 55.11 H new ATOM 0 HA ILE A 4 0.738 2.442 -7.709 1.00 23.44 H new ATOM 0 HB ILE A 4 2.394 4.477 -6.179 1.00 35.45 H new ATOM 0 HG12 ILE A 4 0.112 4.674 -5.354 1.00 22.55 H new ATOM 0 HG13 ILE A 4 0.504 6.037 -6.384 1.00 22.55 H new ATOM 0 HG21 ILE A 4 2.124 5.788 -8.246 1.00 31.35 H new ATOM 0 HG22 ILE A 4 2.892 4.214 -8.562 1.00 31.35 H new ATOM 0 HG23 ILE A 4 1.175 4.463 -8.960 1.00 31.35 H new ATOM 0 HD11 ILE A 4 -1.757 5.221 -6.834 1.00 62.42 H new ATOM 0 HD12 ILE A 4 -0.715 4.990 -8.258 1.00 62.42 H new ATOM 0 HD13 ILE A 4 -1.114 3.606 -7.212 1.00 62.42 H new ATOM 78 N THR A 5 2.855 0.911 -6.234 1.00 13.32 N ATOM 79 CA THR A 5 4.096 0.148 -6.247 1.00 42.11 C ATOM 80 C THR A 5 3.876 -1.250 -6.812 1.00 71.43 C ATOM 81 O THR A 5 4.485 -1.631 -7.813 1.00 12.40 O ATOM 82 CB THR A 5 4.698 0.029 -4.834 1.00 51.41 C ATOM 83 OG1 THR A 5 5.306 1.269 -4.455 1.00 13.23 O ATOM 84 CG2 THR A 5 5.731 -1.086 -4.778 1.00 11.14 C ATOM 0 H THR A 5 2.130 0.526 -5.629 1.00 13.32 H new ATOM 0 HA THR A 5 4.793 0.690 -6.886 1.00 42.11 H new ATOM 0 HB THR A 5 3.893 -0.208 -4.139 1.00 51.41 H new ATOM 0 HG1 THR A 5 5.685 1.186 -3.555 1.00 13.23 H new ATOM 0 HG21 THR A 5 6.142 -1.151 -3.771 1.00 11.14 H new ATOM 0 HG22 THR A 5 5.259 -2.033 -5.039 1.00 11.14 H new ATOM 0 HG23 THR A 5 6.534 -0.874 -5.484 1.00 11.14 H new ATOM 92 N THR A 6 3.000 -2.014 -6.166 1.00 24.03 N ATOM 93 CA THR A 6 2.700 -3.371 -6.604 1.00 31.13 C ATOM 94 C THR A 6 1.418 -3.412 -7.427 1.00 53.22 C ATOM 95 O THR A 6 1.116 -4.415 -8.074 1.00 31.43 O ATOM 96 CB THR A 6 2.558 -4.330 -5.406 1.00 41.52 C ATOM 97 OG1 THR A 6 1.330 -4.073 -4.716 1.00 50.20 O ATOM 98 CG2 THR A 6 3.728 -4.173 -4.446 1.00 54.32 C ATOM 0 H THR A 6 2.486 -1.715 -5.337 1.00 24.03 H new ATOM 0 HA THR A 6 3.537 -3.695 -7.223 1.00 31.13 H new ATOM 0 HB THR A 6 2.554 -5.352 -5.785 1.00 41.52 H new ATOM 0 HG1 THR A 6 0.582 -4.441 -5.231 1.00 50.20 H new ATOM 0 HG21 THR A 6 3.606 -4.860 -3.608 1.00 54.32 H new ATOM 0 HG22 THR A 6 4.659 -4.398 -4.967 1.00 54.32 H new ATOM 0 HG23 THR A 6 3.759 -3.149 -4.074 1.00 54.32 H new ATOM 106 N ILE A 7 0.667 -2.316 -7.400 1.00 5.52 N ATOM 107 CA ILE A 7 -0.582 -2.226 -8.146 1.00 25.41 C ATOM 108 C ILE A 7 -0.327 -2.254 -9.649 1.00 71.12 C ATOM 109 O ILE A 7 -1.169 -2.709 -10.424 1.00 53.11 O ATOM 110 CB ILE A 7 -1.359 -0.945 -7.792 1.00 3.24 C ATOM 111 CG1 ILE A 7 -2.756 -1.296 -7.277 1.00 12.42 C ATOM 112 CG2 ILE A 7 -1.449 -0.028 -9.003 1.00 20.44 C ATOM 113 CD1 ILE A 7 -3.619 -0.085 -6.998 1.00 50.22 C ATOM 0 H ILE A 7 0.902 -1.477 -6.869 1.00 5.52 H new ATOM 0 HA ILE A 7 -1.181 -3.093 -7.865 1.00 25.41 H new ATOM 0 HB ILE A 7 -0.823 -0.419 -7.002 1.00 3.24 H new ATOM 0 HG12 ILE A 7 -3.257 -1.928 -8.011 1.00 12.42 H new ATOM 0 HG13 ILE A 7 -2.661 -1.883 -6.363 1.00 12.42 H new ATOM 0 HG21 ILE A 7 -2.001 0.873 -8.737 1.00 20.44 H new ATOM 0 HG22 ILE A 7 -0.445 0.244 -9.329 1.00 20.44 H new ATOM 0 HG23 ILE A 7 -1.965 -0.544 -9.812 1.00 20.44 H new ATOM 0 HD11 ILE A 7 -4.595 -0.409 -6.636 1.00 50.22 H new ATOM 0 HD12 ILE A 7 -3.140 0.537 -6.242 1.00 50.22 H new ATOM 0 HD13 ILE A 7 -3.745 0.491 -7.915 1.00 50.22 H new ATOM 125 N HIS A 8 0.841 -1.766 -10.055 1.00 73.03 N ATOM 126 CA HIS A 8 1.208 -1.737 -11.467 1.00 11.14 C ATOM 127 C HIS A 8 2.369 -2.687 -11.746 1.00 11.34 C ATOM 128 O HIS A 8 2.840 -2.790 -12.877 1.00 64.12 O ATOM 129 CB HIS A 8 1.584 -0.316 -11.888 1.00 75.14 C ATOM 130 CG HIS A 8 0.639 0.282 -12.885 1.00 13.54 C ATOM 131 ND1 HIS A 8 -0.187 1.347 -12.593 1.00 13.42 N ATOM 132 CD2 HIS A 8 0.393 -0.040 -14.176 1.00 52.30 C ATOM 133 CE1 HIS A 8 -0.902 1.653 -13.661 1.00 43.21 C ATOM 134 NE2 HIS A 8 -0.568 0.827 -14.636 1.00 33.41 N ATOM 0 H HIS A 8 1.549 -1.386 -9.427 1.00 73.03 H new ATOM 0 HA HIS A 8 0.346 -2.064 -12.048 1.00 11.14 H new ATOM 0 HB2 HIS A 8 1.616 0.320 -11.003 1.00 75.14 H new ATOM 0 HB3 HIS A 8 2.588 -0.325 -12.311 1.00 75.14 H new ATOM 0 HD2 HIS A 8 0.864 -0.831 -14.740 1.00 52.30 H new ATOM 0 HE1 HIS A 8 -1.635 2.444 -13.726 1.00 43.21 H new ATOM 0 HE2 HIS A 8 -0.960 0.832 -15.578 1.00 33.41 H new ATOM 142 N ASN A 9 2.825 -3.377 -10.706 1.00 21.42 N ATOM 143 CA ASN A 9 3.932 -4.318 -10.839 1.00 51.30 C ATOM 144 C ASN A 9 3.447 -5.755 -10.675 1.00 63.14 C ATOM 145 O ASN A 9 3.950 -6.670 -11.330 1.00 55.31 O ATOM 146 CB ASN A 9 5.016 -4.012 -9.803 1.00 74.02 C ATOM 147 CG ASN A 9 5.624 -5.270 -9.214 1.00 60.24 C ATOM 148 OD1 ASN A 9 6.088 -6.148 -9.942 1.00 50.02 O ATOM 149 ND2 ASN A 9 5.624 -5.363 -7.890 1.00 22.13 N ATOM 0 H ASN A 9 2.446 -3.303 -9.762 1.00 21.42 H new ATOM 0 HA ASN A 9 4.352 -4.207 -11.839 1.00 51.30 H new ATOM 0 HB2 ASN A 9 5.801 -3.416 -10.268 1.00 74.02 H new ATOM 0 HB3 ASN A 9 4.589 -3.408 -9.002 1.00 74.02 H new ATOM 0 HD21 ASN A 9 6.019 -6.187 -7.437 1.00 22.13 H new ATOM 0 HD22 ASN A 9 5.229 -4.611 -7.326 1.00 22.13 H new ATOM 156 N LEU A 10 2.468 -5.947 -9.798 1.00 62.14 N ATOM 157 CA LEU A 10 1.914 -7.273 -9.548 1.00 61.35 C ATOM 158 C LEU A 10 0.551 -7.428 -10.215 1.00 33.24 C ATOM 159 O LEU A 10 -0.056 -8.499 -10.170 1.00 1.33 O ATOM 160 CB LEU A 10 1.791 -7.521 -8.044 1.00 55.30 C ATOM 161 CG LEU A 10 1.051 -8.794 -7.632 1.00 23.23 C ATOM 162 CD1 LEU A 10 1.628 -10.003 -8.352 1.00 72.12 C ATOM 163 CD2 LEU A 10 1.121 -8.987 -6.124 1.00 14.42 C ATOM 0 H LEU A 10 2.041 -5.201 -9.248 1.00 62.14 H new ATOM 0 HA LEU A 10 2.593 -8.010 -9.976 1.00 61.35 H new ATOM 0 HB2 LEU A 10 2.794 -7.554 -7.618 1.00 55.30 H new ATOM 0 HB3 LEU A 10 1.282 -6.668 -7.596 1.00 55.30 H new ATOM 0 HG LEU A 10 0.004 -8.691 -7.918 1.00 23.23 H new ATOM 0 HD11 LEU A 10 1.089 -10.900 -8.046 1.00 72.12 H new ATOM 0 HD12 LEU A 10 1.527 -9.868 -9.429 1.00 72.12 H new ATOM 0 HD13 LEU A 10 2.683 -10.109 -8.097 1.00 72.12 H new ATOM 0 HD21 LEU A 10 0.589 -9.898 -5.849 1.00 14.42 H new ATOM 0 HD22 LEU A 10 2.163 -9.068 -5.816 1.00 14.42 H new ATOM 0 HD23 LEU A 10 0.661 -8.133 -5.626 1.00 14.42 H new ATOM 175 N PHE A 11 0.075 -6.353 -10.834 1.00 60.01 N ATOM 176 CA PHE A 11 -1.216 -6.370 -11.511 1.00 55.41 C ATOM 177 C PHE A 11 -1.059 -6.035 -12.991 1.00 42.34 C ATOM 178 O PHE A 11 -2.012 -6.127 -13.765 1.00 33.33 O ATOM 179 CB PHE A 11 -2.175 -5.376 -10.851 1.00 61.01 C ATOM 180 CG PHE A 11 -3.486 -5.987 -10.446 1.00 2.23 C ATOM 181 CD1 PHE A 11 -3.609 -6.660 -9.241 1.00 5.32 C ATOM 182 CD2 PHE A 11 -4.595 -5.888 -11.270 1.00 33.42 C ATOM 183 CE1 PHE A 11 -4.814 -7.223 -8.864 1.00 45.44 C ATOM 184 CE2 PHE A 11 -5.803 -6.449 -10.899 1.00 1.24 C ATOM 185 CZ PHE A 11 -5.912 -7.118 -9.695 1.00 41.21 C ATOM 0 H PHE A 11 0.564 -5.459 -10.881 1.00 60.01 H new ATOM 0 HA PHE A 11 -1.629 -7.375 -11.426 1.00 55.41 H new ATOM 0 HB2 PHE A 11 -1.694 -4.950 -9.970 1.00 61.01 H new ATOM 0 HB3 PHE A 11 -2.364 -4.553 -11.541 1.00 61.01 H new ATOM 0 HD1 PHE A 11 -2.753 -6.746 -8.588 1.00 5.32 H new ATOM 0 HD2 PHE A 11 -4.515 -5.367 -12.213 1.00 33.42 H new ATOM 0 HE1 PHE A 11 -4.897 -7.744 -7.922 1.00 45.44 H new ATOM 0 HE2 PHE A 11 -6.661 -6.364 -11.550 1.00 1.24 H new ATOM 0 HZ PHE A 11 -6.854 -7.558 -9.404 1.00 41.21 H new ATOM 195 N ARG A 12 0.151 -5.645 -13.378 1.00 44.31 N ATOM 196 CA ARG A 12 0.434 -5.294 -14.765 1.00 24.14 C ATOM 197 C ARG A 12 -0.115 -6.353 -15.716 1.00 50.11 C ATOM 198 O ARG A 12 -0.606 -6.035 -16.799 1.00 72.05 O ATOM 199 CB ARG A 12 1.941 -5.136 -14.976 1.00 23.14 C ATOM 200 CG ARG A 12 2.768 -6.216 -14.297 1.00 31.11 C ATOM 201 CD ARG A 12 4.208 -6.204 -14.784 1.00 44.12 C ATOM 202 NE ARG A 12 4.989 -7.297 -14.211 1.00 43.02 N ATOM 203 CZ ARG A 12 6.275 -7.499 -14.475 1.00 44.45 C ATOM 204 NH1 ARG A 12 6.922 -6.685 -15.299 1.00 32.10 N ATOM 205 NH2 ARG A 12 6.918 -8.515 -13.915 1.00 74.50 N ATOM 0 H ARG A 12 0.951 -5.564 -12.751 1.00 44.31 H new ATOM 0 HA ARG A 12 -0.058 -4.346 -14.981 1.00 24.14 H new ATOM 0 HB2 ARG A 12 2.153 -5.147 -16.045 1.00 23.14 H new ATOM 0 HB3 ARG A 12 2.252 -4.162 -14.599 1.00 23.14 H new ATOM 0 HG2 ARG A 12 2.747 -6.067 -13.217 1.00 31.11 H new ATOM 0 HG3 ARG A 12 2.325 -7.192 -14.493 1.00 31.11 H new ATOM 0 HD2 ARG A 12 4.223 -6.279 -15.871 1.00 44.12 H new ATOM 0 HD3 ARG A 12 4.671 -5.252 -14.523 1.00 44.12 H new ATOM 0 HE ARG A 12 4.521 -7.941 -13.573 1.00 43.02 H new ATOM 0 HH11 ARG A 12 6.432 -5.902 -15.731 1.00 32.10 H new ATOM 0 HH12 ARG A 12 7.910 -6.842 -15.500 1.00 32.10 H new ATOM 0 HH21 ARG A 12 6.425 -9.143 -13.280 1.00 74.50 H new ATOM 0 HH22 ARG A 12 7.906 -8.668 -14.119 1.00 74.50 H new ATOM 219 N LYS A 13 -0.028 -7.613 -15.304 1.00 72.24 N ATOM 220 CA LYS A 13 -0.517 -8.720 -16.118 1.00 43.13 C ATOM 221 C LYS A 13 -2.017 -8.595 -16.363 1.00 11.33 C ATOM 222 O LYS A 13 -2.492 -8.789 -17.482 1.00 75.33 O ATOM 223 CB LYS A 13 -0.210 -10.055 -15.437 1.00 21.42 C ATOM 224 CG LYS A 13 -0.745 -10.152 -14.019 1.00 13.33 C ATOM 225 CD LYS A 13 -0.275 -11.422 -13.330 1.00 43.11 C ATOM 226 CE LYS A 13 -1.216 -12.585 -13.602 1.00 14.00 C ATOM 227 NZ LYS A 13 -1.547 -13.333 -12.358 1.00 32.33 N ATOM 0 H LYS A 13 0.377 -7.893 -14.411 1.00 72.24 H new ATOM 0 HA LYS A 13 -0.006 -8.684 -17.080 1.00 43.13 H new ATOM 0 HB2 LYS A 13 -0.635 -10.863 -16.033 1.00 21.42 H new ATOM 0 HB3 LYS A 13 0.870 -10.205 -15.420 1.00 21.42 H new ATOM 0 HG2 LYS A 13 -0.418 -9.284 -13.446 1.00 13.33 H new ATOM 0 HG3 LYS A 13 -1.835 -10.130 -14.038 1.00 13.33 H new ATOM 0 HD2 LYS A 13 0.727 -11.675 -13.676 1.00 43.11 H new ATOM 0 HD3 LYS A 13 -0.208 -11.251 -12.256 1.00 43.11 H new ATOM 0 HE2 LYS A 13 -2.134 -12.211 -14.056 1.00 14.00 H new ATOM 0 HE3 LYS A 13 -0.757 -13.263 -14.322 1.00 14.00 H new ATOM 0 HZ1 LYS A 13 -2.190 -14.118 -12.586 1.00 32.33 H new ATOM 0 HZ2 LYS A 13 -0.674 -13.712 -11.938 1.00 32.33 H new ATOM 0 HZ3 LYS A 13 -2.008 -12.693 -11.680 1.00 32.33 H new ATOM 241 N LEU A 14 -2.758 -8.268 -15.310 1.00 11.42 N ATOM 242 CA LEU A 14 -4.205 -8.115 -15.410 1.00 53.45 C ATOM 243 C LEU A 14 -4.568 -6.783 -16.059 1.00 53.24 C ATOM 244 O LEU A 14 -5.414 -6.724 -16.953 1.00 22.41 O ATOM 245 CB LEU A 14 -4.846 -8.211 -14.025 1.00 2.03 C ATOM 246 CG LEU A 14 -6.138 -9.024 -13.938 1.00 11.34 C ATOM 247 CD1 LEU A 14 -5.906 -10.448 -14.416 1.00 60.44 C ATOM 248 CD2 LEU A 14 -6.676 -9.018 -12.514 1.00 75.53 C ATOM 0 H LEU A 14 -2.380 -8.104 -14.377 1.00 11.42 H new ATOM 0 HA LEU A 14 -4.588 -8.921 -16.037 1.00 53.45 H new ATOM 0 HB2 LEU A 14 -4.119 -8.647 -13.340 1.00 2.03 H new ATOM 0 HB3 LEU A 14 -5.052 -7.201 -13.671 1.00 2.03 H new ATOM 0 HG LEU A 14 -6.881 -8.561 -14.588 1.00 11.34 H new ATOM 0 HD11 LEU A 14 -6.837 -11.011 -14.347 1.00 60.44 H new ATOM 0 HD12 LEU A 14 -5.567 -10.433 -15.452 1.00 60.44 H new ATOM 0 HD13 LEU A 14 -5.148 -10.922 -13.793 1.00 60.44 H new ATOM 0 HD21 LEU A 14 -7.596 -9.601 -12.470 1.00 75.53 H new ATOM 0 HD22 LEU A 14 -5.936 -9.456 -11.844 1.00 75.53 H new ATOM 0 HD23 LEU A 14 -6.882 -7.993 -12.207 1.00 75.53 H new ATOM 260 N THR A 15 -3.922 -5.713 -15.606 1.00 23.44 N ATOM 261 CA THR A 15 -4.175 -4.382 -16.142 1.00 71.31 C ATOM 262 C THR A 15 -4.021 -4.362 -17.659 1.00 33.34 C ATOM 263 O THR A 15 -4.815 -3.740 -18.365 1.00 51.11 O ATOM 264 CB THR A 15 -3.224 -3.338 -15.527 1.00 61.32 C ATOM 265 OG1 THR A 15 -1.909 -3.492 -16.073 1.00 51.12 O ATOM 266 CG2 THR A 15 -3.170 -3.481 -14.014 1.00 1.44 C ATOM 0 H THR A 15 -3.219 -5.743 -14.868 1.00 23.44 H new ATOM 0 HA THR A 15 -5.202 -4.126 -15.880 1.00 71.31 H new ATOM 0 HB THR A 15 -3.604 -2.345 -15.769 1.00 61.32 H new ATOM 0 HG1 THR A 15 -1.707 -4.445 -16.175 1.00 51.12 H new ATOM 0 HG21 THR A 15 -2.492 -2.733 -13.602 1.00 1.44 H new ATOM 0 HG22 THR A 15 -4.167 -3.335 -13.599 1.00 1.44 H new ATOM 0 HG23 THR A 15 -2.812 -4.477 -13.755 1.00 1.44 H new ATOM 274 N HIS A 16 -2.996 -5.047 -18.154 1.00 24.51 N ATOM 275 CA HIS A 16 -2.739 -5.109 -19.588 1.00 63.24 C ATOM 276 C HIS A 16 -3.661 -6.121 -20.262 1.00 51.54 C ATOM 277 O HIS A 16 -3.969 -6.000 -21.448 1.00 62.34 O ATOM 278 CB HIS A 16 -1.279 -5.479 -19.851 1.00 44.00 C ATOM 279 CG HIS A 16 -0.727 -4.883 -21.110 1.00 21.15 C ATOM 280 ND1 HIS A 16 0.130 -5.561 -21.951 1.00 35.41 N ATOM 281 CD2 HIS A 16 -0.915 -3.665 -21.669 1.00 73.21 C ATOM 282 CE1 HIS A 16 0.445 -4.786 -22.973 1.00 4.14 C ATOM 283 NE2 HIS A 16 -0.176 -3.630 -22.826 1.00 11.42 N ATOM 0 H HIS A 16 -2.330 -5.567 -17.583 1.00 24.51 H new ATOM 0 HA HIS A 16 -2.938 -4.124 -20.010 1.00 63.24 H new ATOM 0 HB2 HIS A 16 -0.672 -5.151 -19.007 1.00 44.00 H new ATOM 0 HB3 HIS A 16 -1.192 -6.564 -19.904 1.00 44.00 H new ATOM 0 HD2 HIS A 16 -1.531 -2.869 -21.278 1.00 73.21 H new ATOM 0 HE1 HIS A 16 1.099 -5.052 -23.790 1.00 4.14 H new ATOM 0 HE2 HIS A 16 -0.116 -2.839 -23.468 1.00 11.42 H new ATOM 291 N ARG A 17 -4.098 -7.117 -19.499 1.00 0.53 N ATOM 292 CA ARG A 17 -4.983 -8.150 -20.023 1.00 12.52 C ATOM 293 C ARG A 17 -6.442 -7.823 -19.715 1.00 23.32 C ATOM 294 O ARG A 17 -7.103 -7.111 -20.471 1.00 41.15 O ATOM 295 CB ARG A 17 -4.618 -9.512 -19.431 1.00 74.21 C ATOM 296 CG ARG A 17 -3.324 -10.088 -19.981 1.00 61.33 C ATOM 297 CD ARG A 17 -2.901 -11.335 -19.220 1.00 74.35 C ATOM 298 NE ARG A 17 -2.285 -12.328 -20.096 1.00 64.12 N ATOM 299 CZ ARG A 17 -1.910 -13.536 -19.689 1.00 53.20 C ATOM 300 NH1 ARG A 17 -2.090 -13.898 -18.426 1.00 64.54 N ATOM 301 NH2 ARG A 17 -1.356 -14.384 -20.546 1.00 3.22 N ATOM 0 H ARG A 17 -3.853 -7.231 -18.515 1.00 0.53 H new ATOM 0 HA ARG A 17 -4.858 -8.187 -21.105 1.00 12.52 H new ATOM 0 HB2 ARG A 17 -4.532 -9.417 -18.349 1.00 74.21 H new ATOM 0 HB3 ARG A 17 -5.430 -10.213 -19.626 1.00 74.21 H new ATOM 0 HG2 ARG A 17 -3.452 -10.330 -21.036 1.00 61.33 H new ATOM 0 HG3 ARG A 17 -2.536 -9.338 -19.919 1.00 61.33 H new ATOM 0 HD2 ARG A 17 -2.198 -11.059 -18.434 1.00 74.35 H new ATOM 0 HD3 ARG A 17 -3.771 -11.773 -18.730 1.00 74.35 H new ATOM 0 HE ARG A 17 -2.134 -12.081 -21.074 1.00 64.12 H new ATOM 0 HH11 ARG A 17 -2.517 -13.249 -17.765 1.00 64.54 H new ATOM 0 HH12 ARG A 17 -1.802 -14.826 -18.115 1.00 64.54 H new ATOM 0 HH21 ARG A 17 -1.218 -14.109 -21.518 1.00 3.22 H new ATOM 0 HH22 ARG A 17 -1.069 -15.311 -20.232 1.00 3.22 H new ATOM 315 N LEU A 18 -6.937 -8.349 -18.600 1.00 73.11 N ATOM 316 CA LEU A 18 -8.318 -8.115 -18.192 1.00 0.44 C ATOM 317 C LEU A 18 -8.377 -7.528 -16.785 1.00 34.13 C ATOM 318 O LEU A 18 -8.742 -8.214 -15.830 1.00 22.34 O ATOM 319 CB LEU A 18 -9.116 -9.419 -18.247 1.00 5.31 C ATOM 320 CG LEU A 18 -8.532 -10.596 -17.465 1.00 0.02 C ATOM 321 CD1 LEU A 18 -9.597 -11.232 -16.585 1.00 25.24 C ATOM 322 CD2 LEU A 18 -7.938 -11.625 -18.415 1.00 61.50 C ATOM 0 H LEU A 18 -6.403 -8.940 -17.963 1.00 73.11 H new ATOM 0 HA LEU A 18 -8.759 -7.398 -18.884 1.00 0.44 H new ATOM 0 HB2 LEU A 18 -10.121 -9.223 -17.873 1.00 5.31 H new ATOM 0 HB3 LEU A 18 -9.217 -9.716 -19.291 1.00 5.31 H new ATOM 0 HG LEU A 18 -7.735 -10.222 -16.823 1.00 0.02 H new ATOM 0 HD11 LEU A 18 -9.164 -12.068 -16.036 1.00 25.24 H new ATOM 0 HD12 LEU A 18 -9.976 -10.492 -15.880 1.00 25.24 H new ATOM 0 HD13 LEU A 18 -10.416 -11.592 -17.208 1.00 25.24 H new ATOM 0 HD21 LEU A 18 -7.527 -12.456 -17.841 1.00 61.50 H new ATOM 0 HD22 LEU A 18 -8.716 -11.995 -19.083 1.00 61.50 H new ATOM 0 HD23 LEU A 18 -7.145 -11.163 -19.003 1.00 61.50 H new ATOM 334 N PHE A 19 -8.019 -6.254 -16.665 1.00 21.12 N ATOM 335 CA PHE A 19 -8.032 -5.574 -15.375 1.00 35.33 C ATOM 336 C PHE A 19 -9.337 -5.845 -14.631 1.00 52.11 C ATOM 337 O PHE A 19 -9.350 -6.529 -13.607 1.00 53.35 O ATOM 338 CB PHE A 19 -7.844 -4.068 -15.566 1.00 54.11 C ATOM 339 CG PHE A 19 -7.418 -3.353 -14.316 1.00 30.43 C ATOM 340 CD1 PHE A 19 -6.311 -3.781 -13.601 1.00 45.41 C ATOM 341 CD2 PHE A 19 -8.125 -2.255 -13.854 1.00 53.24 C ATOM 342 CE1 PHE A 19 -5.915 -3.125 -12.450 1.00 72.12 C ATOM 343 CE2 PHE A 19 -7.735 -1.595 -12.705 1.00 25.14 C ATOM 344 CZ PHE A 19 -6.629 -2.031 -12.001 1.00 20.51 C ATOM 0 H PHE A 19 -7.716 -5.671 -17.446 1.00 21.12 H new ATOM 0 HA PHE A 19 -7.206 -5.963 -14.779 1.00 35.33 H new ATOM 0 HB2 PHE A 19 -7.099 -3.899 -16.343 1.00 54.11 H new ATOM 0 HB3 PHE A 19 -8.779 -3.636 -15.921 1.00 54.11 H new ATOM 0 HD1 PHE A 19 -5.751 -4.637 -13.947 1.00 45.41 H new ATOM 0 HD2 PHE A 19 -8.992 -1.911 -14.399 1.00 53.24 H new ATOM 0 HE1 PHE A 19 -5.049 -3.467 -11.903 1.00 72.12 H new ATOM 0 HE2 PHE A 19 -8.294 -0.739 -12.357 1.00 25.14 H new ATOM 0 HZ PHE A 19 -6.323 -1.517 -11.101 1.00 20.51 H new