USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 247 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 GLN : amide:sc= -0.0133 X(o=-0.013,f=-0.018) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ -128:sc=-0.00333 (180deg=-0.172) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 MET CE :methyl 150:sc= -0.396 (180deg=-1.26) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -1.05 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 23.075 -2.646 -4.343 1.00 0.00 N ATOM 2 CA GLN A 1 22.083 -2.877 -3.247 1.00 0.00 C ATOM 3 C GLN A 1 21.784 -1.557 -2.523 1.00 0.00 C ATOM 4 O GLN A 1 22.681 -0.934 -1.986 1.00 0.00 O ATOM 5 CB GLN A 1 22.727 -3.900 -2.299 1.00 0.00 C ATOM 6 CG GLN A 1 21.704 -4.418 -1.279 1.00 0.00 C ATOM 7 CD GLN A 1 20.787 -5.462 -1.926 1.00 0.00 C ATOM 8 OE1 GLN A 1 19.697 -5.140 -2.353 1.00 0.00 O ATOM 9 NE2 GLN A 1 21.175 -6.703 -2.020 1.00 0.00 N ATOM 0 H1 GLN A 1 23.272 -3.545 -4.828 1.00 0.00 H new ATOM 0 H2 GLN A 1 22.687 -1.963 -5.024 1.00 0.00 H new ATOM 0 H3 GLN A 1 23.957 -2.270 -3.940 1.00 0.00 H new ATOM 0 HA GLN A 1 21.133 -3.250 -3.629 1.00 0.00 H new ATOM 0 HB2 GLN A 1 23.127 -4.734 -2.875 1.00 0.00 H new ATOM 0 HB3 GLN A 1 23.567 -3.441 -1.777 1.00 0.00 H new ATOM 0 HG2 GLN A 1 22.222 -4.858 -0.426 1.00 0.00 H new ATOM 0 HG3 GLN A 1 21.109 -3.588 -0.898 1.00 0.00 H new ATOM 0 HE21 GLN A 1 22.090 -6.980 -1.663 1.00 0.00 H new ATOM 0 HE22 GLN A 1 20.564 -7.397 -2.450 1.00 0.00 H new ATOM 20 N THR A 2 20.538 -1.138 -2.510 1.00 0.00 N ATOM 21 CA THR A 2 20.156 0.143 -1.826 1.00 0.00 C ATOM 22 C THR A 2 19.288 -0.111 -0.589 1.00 0.00 C ATOM 23 O THR A 2 19.505 0.498 0.443 1.00 0.00 O ATOM 24 CB THR A 2 19.370 0.990 -2.841 1.00 0.00 C ATOM 25 OG1 THR A 2 20.063 1.030 -4.084 1.00 0.00 O ATOM 26 CG2 THR A 2 19.173 2.410 -2.294 1.00 0.00 C ATOM 0 H THR A 2 19.762 -1.634 -2.948 1.00 0.00 H new ATOM 0 HA THR A 2 21.057 0.655 -1.489 1.00 0.00 H new ATOM 0 HB THR A 2 18.392 0.537 -3.002 1.00 0.00 H new ATOM 0 HG1 THR A 2 19.555 1.570 -4.725 1.00 0.00 H new ATOM 0 HG21 THR A 2 18.616 3.005 -3.018 1.00 0.00 H new ATOM 0 HG22 THR A 2 18.618 2.365 -1.357 1.00 0.00 H new ATOM 0 HG23 THR A 2 20.145 2.870 -2.118 1.00 0.00 H new ATOM 34 N ASN A 3 18.318 -0.988 -0.712 1.00 0.00 N ATOM 35 CA ASN A 3 17.357 -1.361 0.379 1.00 0.00 C ATOM 36 C ASN A 3 16.289 -0.277 0.532 1.00 0.00 C ATOM 37 O ASN A 3 15.117 -0.591 0.491 1.00 0.00 O ATOM 38 CB ASN A 3 18.132 -1.620 1.679 1.00 0.00 C ATOM 39 CG ASN A 3 17.331 -2.564 2.581 1.00 0.00 C ATOM 40 OD1 ASN A 3 16.454 -2.131 3.301 1.00 0.00 O ATOM 41 ND2 ASN A 3 17.590 -3.844 2.581 1.00 0.00 N ATOM 0 H ASN A 3 18.145 -1.491 -1.582 1.00 0.00 H new ATOM 0 HA ASN A 3 16.835 -2.283 0.122 1.00 0.00 H new ATOM 0 HB2 ASN A 3 19.105 -2.057 1.452 1.00 0.00 H new ATOM 0 HB3 ASN A 3 18.318 -0.679 2.196 1.00 0.00 H new ATOM 0 HD21 ASN A 3 17.057 -4.472 3.183 1.00 0.00 H new ATOM 0 HD22 ASN A 3 18.325 -4.216 1.979 1.00 0.00 H new ATOM 48 N TRP A 4 16.680 0.963 0.690 1.00 0.00 N ATOM 49 CA TRP A 4 15.702 2.092 0.832 1.00 0.00 C ATOM 50 C TRP A 4 14.807 2.102 -0.419 1.00 0.00 C ATOM 51 O TRP A 4 13.602 2.210 -0.305 1.00 0.00 O ATOM 52 CB TRP A 4 16.559 3.360 0.962 1.00 0.00 C ATOM 53 CG TRP A 4 15.760 4.595 0.682 1.00 0.00 C ATOM 54 CD1 TRP A 4 15.843 5.323 -0.455 1.00 0.00 C ATOM 55 CD2 TRP A 4 14.767 5.252 1.522 1.00 0.00 C ATOM 56 NE1 TRP A 4 14.969 6.387 -0.367 1.00 0.00 N ATOM 57 CE2 TRP A 4 14.282 6.388 0.831 1.00 0.00 C ATOM 58 CE3 TRP A 4 14.245 4.980 2.799 1.00 0.00 C ATOM 59 CZ2 TRP A 4 13.314 7.225 1.389 1.00 0.00 C ATOM 60 CZ3 TRP A 4 13.272 5.818 3.362 1.00 0.00 C ATOM 61 CH2 TRP A 4 12.807 6.937 2.661 1.00 0.00 C ATOM 0 H TRP A 4 17.658 1.249 0.728 1.00 0.00 H new ATOM 0 HA TRP A 4 15.043 2.008 1.696 1.00 0.00 H new ATOM 0 HB2 TRP A 4 16.977 3.416 1.967 1.00 0.00 H new ATOM 0 HB3 TRP A 4 17.399 3.305 0.270 1.00 0.00 H new ATOM 0 HD1 TRP A 4 16.488 5.107 -1.294 1.00 0.00 H new ATOM 0 HE1 TRP A 4 14.845 7.088 -1.098 1.00 0.00 H new ATOM 0 HE3 TRP A 4 14.596 4.120 3.350 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 12.960 8.087 0.844 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 12.878 5.599 4.344 1.00 0.00 H new ATOM 0 HH2 TRP A 4 12.057 7.578 3.102 1.00 0.00 H new ATOM 72 N GLN A 5 15.401 1.972 -1.586 1.00 0.00 N ATOM 73 CA GLN A 5 14.626 1.947 -2.869 1.00 0.00 C ATOM 74 C GLN A 5 13.606 0.796 -2.814 1.00 0.00 C ATOM 75 O GLN A 5 12.518 0.913 -3.343 1.00 0.00 O ATOM 76 CB GLN A 5 15.654 1.714 -3.985 1.00 0.00 C ATOM 77 CG GLN A 5 15.961 3.030 -4.709 1.00 0.00 C ATOM 78 CD GLN A 5 15.545 2.921 -6.179 1.00 0.00 C ATOM 79 OE1 GLN A 5 16.382 2.974 -7.057 1.00 0.00 O ATOM 80 NE2 GLN A 5 14.287 2.769 -6.499 1.00 0.00 N ATOM 0 H GLN A 5 16.410 1.881 -1.703 1.00 0.00 H new ATOM 0 HA GLN A 5 14.077 2.873 -3.042 1.00 0.00 H new ATOM 0 HB2 GLN A 5 16.570 1.300 -3.564 1.00 0.00 H new ATOM 0 HB3 GLN A 5 15.270 0.981 -4.695 1.00 0.00 H new ATOM 0 HG2 GLN A 5 15.429 3.852 -4.231 1.00 0.00 H new ATOM 0 HG3 GLN A 5 17.025 3.255 -4.638 1.00 0.00 H new ATOM 0 HE21 GLN A 5 13.577 2.723 -5.768 1.00 0.00 H new ATOM 0 HE22 GLN A 5 14.015 2.696 -7.479 1.00 0.00 H new ATOM 89 N LYS A 6 13.952 -0.300 -2.170 1.00 0.00 N ATOM 90 CA LYS A 6 13.029 -1.470 -2.046 1.00 0.00 C ATOM 91 C LYS A 6 12.032 -1.182 -0.915 1.00 0.00 C ATOM 92 O LYS A 6 10.869 -1.511 -1.039 1.00 0.00 O ATOM 93 CB LYS A 6 13.895 -2.689 -1.698 1.00 0.00 C ATOM 94 CG LYS A 6 14.890 -2.990 -2.825 1.00 0.00 C ATOM 95 CD LYS A 6 14.352 -4.119 -3.710 1.00 0.00 C ATOM 96 CE LYS A 6 15.196 -4.246 -4.985 1.00 0.00 C ATOM 97 NZ LYS A 6 14.757 -3.148 -5.897 1.00 0.00 N ATOM 0 H LYS A 6 14.857 -0.430 -1.717 1.00 0.00 H new ATOM 0 HA LYS A 6 12.474 -1.654 -2.966 1.00 0.00 H new ATOM 0 HB2 LYS A 6 14.435 -2.504 -0.770 1.00 0.00 H new ATOM 0 HB3 LYS A 6 13.258 -3.557 -1.528 1.00 0.00 H new ATOM 0 HG2 LYS A 6 15.056 -2.095 -3.424 1.00 0.00 H new ATOM 0 HG3 LYS A 6 15.854 -3.275 -2.404 1.00 0.00 H new ATOM 0 HD2 LYS A 6 14.368 -5.060 -3.160 1.00 0.00 H new ATOM 0 HD3 LYS A 6 13.313 -3.921 -3.972 1.00 0.00 H new ATOM 0 HE2 LYS A 6 16.258 -4.159 -4.757 1.00 0.00 H new ATOM 0 HE3 LYS A 6 15.049 -5.220 -5.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.521 -3.544 -6.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 13.919 -2.679 -5.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 15.525 -2.455 -6.000 1.00 0.00 H new ATOM 111 N LEU A 7 12.484 -0.574 0.164 1.00 0.00 N ATOM 112 CA LEU A 7 11.608 -0.235 1.330 1.00 0.00 C ATOM 113 C LEU A 7 10.505 0.746 0.913 1.00 0.00 C ATOM 114 O LEU A 7 9.411 0.638 1.419 1.00 0.00 O ATOM 115 CB LEU A 7 12.522 0.403 2.384 1.00 0.00 C ATOM 116 CG LEU A 7 11.759 0.640 3.695 1.00 0.00 C ATOM 117 CD1 LEU A 7 12.584 0.138 4.883 1.00 0.00 C ATOM 118 CD2 LEU A 7 11.486 2.137 3.876 1.00 0.00 C ATOM 0 H LEU A 7 13.457 -0.292 0.283 1.00 0.00 H new ATOM 0 HA LEU A 7 11.113 -1.124 1.720 1.00 0.00 H new ATOM 0 HB2 LEU A 7 13.379 -0.245 2.569 1.00 0.00 H new ATOM 0 HB3 LEU A 7 12.912 1.349 2.009 1.00 0.00 H new ATOM 0 HG LEU A 7 10.816 0.096 3.651 1.00 0.00 H new ATOM 0 HD11 LEU A 7 12.033 0.311 5.808 1.00 0.00 H new ATOM 0 HD12 LEU A 7 12.775 -0.929 4.769 1.00 0.00 H new ATOM 0 HD13 LEU A 7 13.532 0.674 4.920 1.00 0.00 H new ATOM 0 HD21 LEU A 7 10.944 2.298 4.808 1.00 0.00 H new ATOM 0 HD22 LEU A 7 12.432 2.678 3.908 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.887 2.501 3.041 1.00 0.00 H new ATOM 130 N GLU A 8 10.765 1.673 0.020 1.00 0.00 N ATOM 131 CA GLU A 8 9.711 2.647 -0.419 1.00 0.00 C ATOM 132 C GLU A 8 8.642 1.874 -1.204 1.00 0.00 C ATOM 133 O GLU A 8 7.458 2.038 -0.959 1.00 0.00 O ATOM 134 CB GLU A 8 10.422 3.696 -1.283 1.00 0.00 C ATOM 135 CG GLU A 8 11.406 4.502 -0.426 1.00 0.00 C ATOM 136 CD GLU A 8 11.376 5.980 -0.815 1.00 0.00 C ATOM 137 OE1 GLU A 8 10.538 6.693 -0.291 1.00 0.00 O ATOM 138 OE2 GLU A 8 12.195 6.377 -1.627 1.00 0.00 O ATOM 0 H GLU A 8 11.672 1.798 -0.429 1.00 0.00 H new ATOM 0 HA GLU A 8 9.212 3.145 0.412 1.00 0.00 H new ATOM 0 HB2 GLU A 8 10.954 3.207 -2.099 1.00 0.00 H new ATOM 0 HB3 GLU A 8 9.689 4.364 -1.735 1.00 0.00 H new ATOM 0 HG2 GLU A 8 11.152 4.393 0.628 1.00 0.00 H new ATOM 0 HG3 GLU A 8 12.414 4.108 -0.553 1.00 0.00 H new ATOM 145 N VAL A 9 9.061 1.026 -2.121 1.00 0.00 N ATOM 146 CA VAL A 9 8.102 0.204 -2.928 1.00 0.00 C ATOM 147 C VAL A 9 7.368 -0.710 -1.933 1.00 0.00 C ATOM 148 O VAL A 9 6.168 -0.887 -2.019 1.00 0.00 O ATOM 149 CB VAL A 9 8.960 -0.596 -3.926 1.00 0.00 C ATOM 150 CG1 VAL A 9 8.121 -1.632 -4.682 1.00 0.00 C ATOM 151 CG2 VAL A 9 9.584 0.355 -4.949 1.00 0.00 C ATOM 0 H VAL A 9 10.044 0.869 -2.345 1.00 0.00 H new ATOM 0 HA VAL A 9 7.363 0.785 -3.480 1.00 0.00 H new ATOM 0 HB VAL A 9 9.733 -1.112 -3.356 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.758 -2.178 -5.378 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.678 -2.330 -3.971 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.330 -1.126 -5.235 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.190 -0.215 -5.653 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.794 0.877 -5.490 1.00 0.00 H new ATOM 0 HG23 VAL A 9 10.213 1.082 -4.434 1.00 0.00 H new ATOM 161 N PHE A 10 8.100 -1.267 -0.991 1.00 0.00 N ATOM 162 CA PHE A 10 7.518 -2.167 0.054 1.00 0.00 C ATOM 163 C PHE A 10 6.510 -1.361 0.891 1.00 0.00 C ATOM 164 O PHE A 10 5.391 -1.795 1.088 1.00 0.00 O ATOM 165 CB PHE A 10 8.718 -2.618 0.904 1.00 0.00 C ATOM 166 CG PHE A 10 8.271 -3.164 2.242 1.00 0.00 C ATOM 167 CD1 PHE A 10 7.622 -4.401 2.314 1.00 0.00 C ATOM 168 CD2 PHE A 10 8.506 -2.424 3.409 1.00 0.00 C ATOM 169 CE1 PHE A 10 7.207 -4.903 3.553 1.00 0.00 C ATOM 170 CE2 PHE A 10 8.090 -2.927 4.648 1.00 0.00 C ATOM 171 CZ PHE A 10 7.441 -4.165 4.719 1.00 0.00 C ATOM 0 H PHE A 10 9.107 -1.128 -0.905 1.00 0.00 H new ATOM 0 HA PHE A 10 6.988 -3.026 -0.357 1.00 0.00 H new ATOM 0 HB2 PHE A 10 9.280 -3.382 0.367 1.00 0.00 H new ATOM 0 HB3 PHE A 10 9.393 -1.776 1.060 1.00 0.00 H new ATOM 0 HD1 PHE A 10 7.441 -4.969 1.413 1.00 0.00 H new ATOM 0 HD2 PHE A 10 9.006 -1.469 3.353 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.707 -5.859 3.609 1.00 0.00 H new ATOM 0 HE2 PHE A 10 8.270 -2.359 5.549 1.00 0.00 H new ATOM 0 HZ PHE A 10 7.120 -4.551 5.675 1.00 0.00 H new ATOM 181 N TRP A 11 6.913 -0.206 1.371 1.00 0.00 N ATOM 182 CA TRP A 11 6.021 0.663 2.198 1.00 0.00 C ATOM 183 C TRP A 11 4.764 1.029 1.406 1.00 0.00 C ATOM 184 O TRP A 11 3.667 0.842 1.891 1.00 0.00 O ATOM 185 CB TRP A 11 6.793 1.948 2.530 1.00 0.00 C ATOM 186 CG TRP A 11 6.611 2.366 3.957 1.00 0.00 C ATOM 187 CD1 TRP A 11 7.506 3.131 4.616 1.00 0.00 C ATOM 188 CD2 TRP A 11 5.534 2.091 4.908 1.00 0.00 C ATOM 189 NE1 TRP A 11 7.063 3.344 5.906 1.00 0.00 N ATOM 190 CE2 TRP A 11 5.852 2.724 6.135 1.00 0.00 C ATOM 191 CE3 TRP A 11 4.331 1.368 4.838 1.00 0.00 C ATOM 192 CZ2 TRP A 11 5.006 2.639 7.245 1.00 0.00 C ATOM 193 CZ3 TRP A 11 3.480 1.280 5.946 1.00 0.00 C ATOM 194 CH2 TRP A 11 3.815 1.913 7.148 1.00 0.00 C ATOM 0 H TRP A 11 7.846 0.177 1.218 1.00 0.00 H new ATOM 0 HA TRP A 11 5.726 0.137 3.106 1.00 0.00 H new ATOM 0 HB2 TRP A 11 7.854 1.794 2.331 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.458 2.751 1.873 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.425 3.516 4.200 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.568 3.891 6.603 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.059 0.874 3.917 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.270 3.130 8.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.559 0.720 5.873 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.155 1.841 8.000 1.00 0.00 H new ATOM 205 N ALA A 12 4.916 1.542 0.206 1.00 0.00 N ATOM 206 CA ALA A 12 3.725 1.922 -0.615 1.00 0.00 C ATOM 207 C ALA A 12 2.778 0.732 -0.831 1.00 0.00 C ATOM 208 O ALA A 12 1.583 0.937 -0.895 1.00 0.00 O ATOM 209 CB ALA A 12 4.243 2.456 -1.951 1.00 0.00 C ATOM 0 H ALA A 12 5.818 1.713 -0.239 1.00 0.00 H new ATOM 0 HA ALA A 12 3.144 2.683 -0.094 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.400 2.744 -2.579 1.00 0.00 H new ATOM 0 HB2 ALA A 12 4.878 3.324 -1.774 1.00 0.00 H new ATOM 0 HB3 ALA A 12 4.821 1.680 -2.453 1.00 0.00 H new ATOM 215 N LYS A 13 3.275 -0.482 -0.935 1.00 0.00 N ATOM 216 CA LYS A 13 2.379 -1.667 -1.136 1.00 0.00 C ATOM 217 C LYS A 13 1.528 -1.846 0.131 1.00 0.00 C ATOM 218 O LYS A 13 0.326 -2.019 0.048 1.00 0.00 O ATOM 219 CB LYS A 13 3.298 -2.872 -1.382 1.00 0.00 C ATOM 220 CG LYS A 13 2.514 -4.015 -2.038 1.00 0.00 C ATOM 221 CD LYS A 13 2.183 -5.101 -1.008 1.00 0.00 C ATOM 222 CE LYS A 13 3.210 -6.236 -1.098 1.00 0.00 C ATOM 223 NZ LYS A 13 2.643 -7.378 -0.321 1.00 0.00 N ATOM 0 H LYS A 13 4.270 -0.702 -0.889 1.00 0.00 H new ATOM 0 HA LYS A 13 1.700 -1.550 -1.980 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.130 -2.579 -2.022 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.726 -3.210 -0.438 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.594 -3.628 -2.475 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.098 -4.444 -2.852 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.185 -4.675 -0.004 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.181 -5.491 -1.187 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.385 -6.521 -2.136 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.170 -5.925 -0.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.305 -8.180 -0.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.495 -7.087 0.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.734 -7.664 -0.738 1.00 0.00 H new ATOM 237 N HIS A 14 2.150 -1.789 1.288 1.00 0.00 N ATOM 238 CA HIS A 14 1.408 -1.935 2.580 1.00 0.00 C ATOM 239 C HIS A 14 0.528 -0.690 2.765 1.00 0.00 C ATOM 240 O HIS A 14 -0.616 -0.801 3.162 1.00 0.00 O ATOM 241 CB HIS A 14 2.469 -2.026 3.683 1.00 0.00 C ATOM 242 CG HIS A 14 1.812 -2.419 4.979 1.00 0.00 C ATOM 243 ND1 HIS A 14 1.800 -3.727 5.432 1.00 0.00 N ATOM 244 CD2 HIS A 14 1.139 -1.688 5.928 1.00 0.00 C ATOM 245 CE1 HIS A 14 1.141 -3.747 6.603 1.00 0.00 C ATOM 246 NE2 HIS A 14 0.716 -2.530 6.953 1.00 0.00 N ATOM 0 H HIS A 14 3.155 -1.645 1.390 1.00 0.00 H new ATOM 0 HA HIS A 14 0.769 -2.818 2.604 1.00 0.00 H new ATOM 0 HB2 HIS A 14 3.229 -2.758 3.412 1.00 0.00 H new ATOM 0 HB3 HIS A 14 2.975 -1.067 3.795 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.965 -0.623 5.885 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.975 -4.638 7.190 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.194 -2.273 7.791 1.00 0.00 H new ATOM 254 N MET A 15 1.060 0.478 2.472 1.00 0.00 N ATOM 255 CA MET A 15 0.290 1.756 2.607 1.00 0.00 C ATOM 256 C MET A 15 -0.923 1.698 1.672 1.00 0.00 C ATOM 257 O MET A 15 -2.032 1.942 2.107 1.00 0.00 O ATOM 258 CB MET A 15 1.248 2.888 2.209 1.00 0.00 C ATOM 259 CG MET A 15 1.907 3.481 3.456 1.00 0.00 C ATOM 260 SD MET A 15 0.808 4.719 4.192 1.00 0.00 S ATOM 261 CE MET A 15 0.290 3.765 5.641 1.00 0.00 C ATOM 0 H MET A 15 2.016 0.598 2.138 1.00 0.00 H new ATOM 0 HA MET A 15 -0.076 1.918 3.621 1.00 0.00 H new ATOM 0 HB2 MET A 15 2.012 2.507 1.531 1.00 0.00 H new ATOM 0 HB3 MET A 15 0.703 3.664 1.672 1.00 0.00 H new ATOM 0 HG2 MET A 15 2.119 2.692 4.178 1.00 0.00 H new ATOM 0 HG3 MET A 15 2.861 3.937 3.193 1.00 0.00 H new ATOM 0 HE1 MET A 15 0.071 4.444 6.465 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.604 3.190 5.398 1.00 0.00 H new ATOM 0 HE3 MET A 15 1.090 3.085 5.934 1.00 0.00 H new ATOM 271 N TRP A 16 -0.727 1.365 0.413 1.00 0.00 N ATOM 272 CA TRP A 16 -1.878 1.277 -0.540 1.00 0.00 C ATOM 273 C TRP A 16 -2.798 0.137 -0.096 1.00 0.00 C ATOM 274 O TRP A 16 -3.991 0.229 -0.289 1.00 0.00 O ATOM 275 CB TRP A 16 -1.330 1.040 -1.953 1.00 0.00 C ATOM 276 CG TRP A 16 -2.211 1.723 -2.953 1.00 0.00 C ATOM 277 CD1 TRP A 16 -2.671 1.173 -4.099 1.00 0.00 C ATOM 278 CD2 TRP A 16 -2.746 3.079 -2.915 1.00 0.00 C ATOM 279 NE1 TRP A 16 -3.450 2.100 -4.766 1.00 0.00 N ATOM 280 CE2 TRP A 16 -3.529 3.293 -4.075 1.00 0.00 C ATOM 281 CE3 TRP A 16 -2.625 4.127 -1.991 1.00 0.00 C ATOM 282 CZ2 TRP A 16 -4.170 4.514 -4.306 1.00 0.00 C ATOM 283 CZ3 TRP A 16 -3.266 5.353 -2.217 1.00 0.00 C ATOM 284 CH2 TRP A 16 -4.036 5.547 -3.371 1.00 0.00 C ATOM 0 H TRP A 16 0.184 1.151 0.007 1.00 0.00 H new ATOM 0 HA TRP A 16 -2.456 2.201 -0.546 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.312 1.423 -2.028 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -1.285 -0.029 -2.162 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -2.463 0.169 -4.439 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -3.910 1.924 -5.659 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -2.033 3.988 -1.098 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -4.763 4.659 -5.197 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -3.166 6.152 -1.498 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -4.527 6.494 -3.539 1.00 0.00 H new ATOM 295 N ASN A 17 -2.264 -0.910 0.499 1.00 0.00 N ATOM 296 CA ASN A 17 -3.110 -2.046 0.974 1.00 0.00 C ATOM 297 C ASN A 17 -4.026 -1.501 2.080 1.00 0.00 C ATOM 298 O ASN A 17 -5.186 -1.864 2.144 1.00 0.00 O ATOM 299 CB ASN A 17 -2.148 -3.120 1.498 1.00 0.00 C ATOM 300 CG ASN A 17 -2.930 -4.219 2.218 1.00 0.00 C ATOM 301 OD1 ASN A 17 -2.777 -4.403 3.407 1.00 0.00 O ATOM 302 ND2 ASN A 17 -3.768 -4.968 1.557 1.00 0.00 N ATOM 0 H ASN A 17 -1.265 -1.021 0.675 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.736 -2.481 0.195 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.582 -3.548 0.670 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.425 -2.671 2.179 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.288 -5.701 2.040 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.904 -4.821 0.557 1.00 0.00 H new ATOM 309 N PHE A 18 -3.514 -0.629 2.925 1.00 0.00 N ATOM 310 CA PHE A 18 -4.339 -0.028 4.018 1.00 0.00 C ATOM 311 C PHE A 18 -5.456 0.775 3.329 1.00 0.00 C ATOM 312 O PHE A 18 -6.609 0.698 3.711 1.00 0.00 O ATOM 313 CB PHE A 18 -3.395 0.894 4.805 1.00 0.00 C ATOM 314 CG PHE A 18 -4.083 1.392 6.058 1.00 0.00 C ATOM 315 CD1 PHE A 18 -4.136 0.589 7.204 1.00 0.00 C ATOM 316 CD2 PHE A 18 -4.670 2.664 6.070 1.00 0.00 C ATOM 317 CE1 PHE A 18 -4.775 1.057 8.359 1.00 0.00 C ATOM 318 CE2 PHE A 18 -5.308 3.131 7.225 1.00 0.00 C ATOM 319 CZ PHE A 18 -5.361 2.328 8.370 1.00 0.00 C ATOM 0 H PHE A 18 -2.546 -0.308 2.899 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.785 -0.758 4.694 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.485 0.356 5.070 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.097 1.739 4.184 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.684 -0.392 7.197 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.630 3.285 5.187 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.816 0.437 9.242 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -5.760 4.112 7.233 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.853 2.689 9.261 1.00 0.00 H new ATOM 329 N ILE A 19 -5.100 1.529 2.310 1.00 0.00 N ATOM 330 CA ILE A 19 -6.082 2.354 1.534 1.00 0.00 C ATOM 331 C ILE A 19 -7.048 1.402 0.806 1.00 0.00 C ATOM 332 O ILE A 19 -8.232 1.665 0.743 1.00 0.00 O ATOM 333 CB ILE A 19 -5.230 3.188 0.557 1.00 0.00 C ATOM 334 CG1 ILE A 19 -4.528 4.330 1.310 1.00 0.00 C ATOM 335 CG2 ILE A 19 -6.059 3.763 -0.600 1.00 0.00 C ATOM 336 CD1 ILE A 19 -5.532 5.335 1.889 1.00 0.00 C ATOM 0 H ILE A 19 -4.139 1.607 1.977 1.00 0.00 H new ATOM 0 HA ILE A 19 -6.691 3.013 2.153 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.488 2.516 0.126 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.923 3.915 2.116 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.847 4.846 0.634 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.412 4.342 -1.259 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.513 2.947 -1.163 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.841 4.409 -0.201 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.995 6.125 2.413 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.119 5.770 1.080 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.197 4.825 2.586 1.00 0.00 H new ATOM 348 N SER A 20 -6.539 0.313 0.271 1.00 0.00 N ATOM 349 CA SER A 20 -7.355 -0.707 -0.464 1.00 0.00 C ATOM 350 C SER A 20 -8.494 -1.222 0.431 1.00 0.00 C ATOM 351 O SER A 20 -9.611 -1.350 -0.034 1.00 0.00 O ATOM 352 CB SER A 20 -6.352 -1.810 -0.833 1.00 0.00 C ATOM 353 OG SER A 20 -7.011 -2.924 -1.420 1.00 0.00 O ATOM 0 H SER A 20 -5.546 0.083 0.318 1.00 0.00 H new ATOM 0 HA SER A 20 -7.843 -0.309 -1.354 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.611 -1.415 -1.527 1.00 0.00 H new ATOM 0 HB3 SER A 20 -5.814 -2.130 0.059 1.00 0.00 H new ATOM 0 HG SER A 20 -6.351 -3.612 -1.647 1.00 0.00 H new ATOM 359 N GLY A 21 -8.226 -1.501 1.689 1.00 0.00 N ATOM 360 CA GLY A 21 -9.279 -1.998 2.629 1.00 0.00 C ATOM 361 C GLY A 21 -10.284 -0.874 2.906 1.00 0.00 C ATOM 362 O GLY A 21 -11.478 -1.090 2.817 1.00 0.00 O ATOM 0 H GLY A 21 -7.302 -1.402 2.108 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.789 -2.860 2.199 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.823 -2.331 3.561 1.00 0.00 H new ATOM 366 N ILE A 22 -9.804 0.309 3.227 1.00 0.00 N ATOM 367 CA ILE A 22 -10.704 1.478 3.508 1.00 0.00 C ATOM 368 C ILE A 22 -11.537 1.777 2.251 1.00 0.00 C ATOM 369 O ILE A 22 -12.738 1.949 2.336 1.00 0.00 O ATOM 370 CB ILE A 22 -9.785 2.657 3.883 1.00 0.00 C ATOM 371 CG1 ILE A 22 -9.026 2.368 5.189 1.00 0.00 C ATOM 372 CG2 ILE A 22 -10.586 3.956 4.050 1.00 0.00 C ATOM 373 CD1 ILE A 22 -9.983 2.083 6.354 1.00 0.00 C ATOM 0 H ILE A 22 -8.808 0.516 3.307 1.00 0.00 H new ATOM 0 HA ILE A 22 -11.403 1.284 4.322 1.00 0.00 H new ATOM 0 HB ILE A 22 -9.072 2.779 3.067 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -8.366 1.513 5.044 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.394 3.220 5.438 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -9.910 4.769 4.314 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.092 4.194 3.114 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.326 3.828 4.840 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -9.407 1.884 7.258 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -10.626 2.948 6.517 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -10.597 1.214 6.116 1.00 0.00 H new ATOM 385 N GLN A 23 -10.901 1.827 1.102 1.00 0.00 N ATOM 386 CA GLN A 23 -11.608 2.101 -0.191 1.00 0.00 C ATOM 387 C GLN A 23 -12.627 0.991 -0.483 1.00 0.00 C ATOM 388 O GLN A 23 -13.716 1.259 -0.954 1.00 0.00 O ATOM 389 CB GLN A 23 -10.515 2.158 -1.268 1.00 0.00 C ATOM 390 CG GLN A 23 -11.105 2.572 -2.622 1.00 0.00 C ATOM 391 CD GLN A 23 -10.307 3.742 -3.207 1.00 0.00 C ATOM 392 OE1 GLN A 23 -10.377 4.846 -2.707 1.00 0.00 O ATOM 393 NE2 GLN A 23 -9.544 3.561 -4.251 1.00 0.00 N ATOM 0 H GLN A 23 -9.895 1.685 1.006 1.00 0.00 H new ATOM 0 HA GLN A 23 -12.167 3.036 -0.160 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.742 2.867 -0.971 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.036 1.183 -1.358 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -11.084 1.727 -3.310 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -12.150 2.859 -2.500 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.477 2.638 -4.680 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.015 4.343 -4.638 1.00 0.00 H new ATOM 402 N TYR A 24 -12.266 -0.236 -0.199 1.00 0.00 N ATOM 403 CA TYR A 24 -13.176 -1.399 -0.435 1.00 0.00 C ATOM 404 C TYR A 24 -14.353 -1.346 0.548 1.00 0.00 C ATOM 405 O TYR A 24 -15.488 -1.471 0.136 1.00 0.00 O ATOM 406 CB TYR A 24 -12.330 -2.670 -0.248 1.00 0.00 C ATOM 407 CG TYR A 24 -13.208 -3.897 -0.125 1.00 0.00 C ATOM 408 CD1 TYR A 24 -14.181 -4.170 -1.097 1.00 0.00 C ATOM 409 CD2 TYR A 24 -13.051 -4.759 0.968 1.00 0.00 C ATOM 410 CE1 TYR A 24 -14.995 -5.300 -0.976 1.00 0.00 C ATOM 411 CE2 TYR A 24 -13.865 -5.890 1.088 1.00 0.00 C ATOM 412 CZ TYR A 24 -14.837 -6.159 0.116 1.00 0.00 C ATOM 413 OH TYR A 24 -15.642 -7.272 0.233 1.00 0.00 O ATOM 0 H TYR A 24 -11.359 -0.485 0.195 1.00 0.00 H new ATOM 0 HA TYR A 24 -13.603 -1.384 -1.438 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -11.653 -2.787 -1.094 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -11.712 -2.571 0.644 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -14.302 -3.506 -1.940 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -12.302 -4.550 1.717 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -15.745 -5.509 -1.725 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -13.744 -6.556 1.930 1.00 0.00 H new ATOM 0 HH TYR A 24 -15.404 -7.764 1.046 1.00 0.00 H new ATOM 423 N LEU A 25 -14.096 -1.166 1.821 1.00 0.00 N ATOM 424 CA LEU A 25 -15.206 -1.108 2.827 1.00 0.00 C ATOM 425 C LEU A 25 -16.153 0.078 2.590 1.00 0.00 C ATOM 426 O LEU A 25 -17.305 -0.018 2.965 1.00 0.00 O ATOM 427 CB LEU A 25 -14.549 -1.010 4.207 1.00 0.00 C ATOM 428 CG LEU A 25 -14.745 -2.320 4.979 1.00 0.00 C ATOM 429 CD1 LEU A 25 -13.487 -3.184 4.860 1.00 0.00 C ATOM 430 CD2 LEU A 25 -15.015 -2.020 6.457 1.00 0.00 C ATOM 0 H LEU A 25 -13.159 -1.056 2.210 1.00 0.00 H new ATOM 0 HA LEU A 25 -15.825 -2.001 2.742 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -13.485 -0.799 4.098 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -14.982 -0.181 4.766 1.00 0.00 H new ATOM 0 HG LEU A 25 -15.596 -2.855 4.557 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -13.631 -4.114 5.410 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -13.298 -3.409 3.810 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -12.635 -2.645 5.275 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -15.153 -2.956 6.999 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -14.169 -1.478 6.879 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -15.916 -1.413 6.546 1.00 0.00 H new ATOM 442 N ALA A 26 -15.693 1.156 1.991 1.00 0.00 N ATOM 443 CA ALA A 26 -16.550 2.362 1.715 1.00 0.00 C ATOM 444 C ALA A 26 -17.928 1.967 1.155 1.00 0.00 C ATOM 445 O ALA A 26 -18.943 2.527 1.529 1.00 0.00 O ATOM 446 CB ALA A 26 -15.780 3.204 0.693 1.00 0.00 C ATOM 0 H ALA A 26 -14.729 1.253 1.672 1.00 0.00 H new ATOM 0 HA ALA A 26 -16.742 2.914 2.635 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -16.355 4.098 0.451 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.817 3.494 1.112 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -15.620 2.620 -0.213 1.00 0.00 H new ATOM 452 N GLY A 27 -17.943 1.002 0.270 1.00 0.00 N ATOM 453 CA GLY A 27 -19.201 0.499 -0.360 1.00 0.00 C ATOM 454 C GLY A 27 -18.803 -0.598 -1.347 1.00 0.00 C ATOM 455 O GLY A 27 -19.155 -0.529 -2.509 1.00 0.00 O ATOM 0 H GLY A 27 -17.101 0.525 -0.053 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -19.881 0.108 0.397 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -19.725 1.306 -0.872 1.00 0.00 H new ATOM 459 N LEU A 28 -18.063 -1.584 -0.877 1.00 0.00 N ATOM 460 CA LEU A 28 -17.583 -2.715 -1.732 1.00 0.00 C ATOM 461 C LEU A 28 -16.746 -2.145 -2.892 1.00 0.00 C ATOM 462 O LEU A 28 -16.875 -2.577 -4.024 1.00 0.00 O ATOM 463 CB LEU A 28 -18.830 -3.477 -2.209 1.00 0.00 C ATOM 464 CG LEU A 28 -18.488 -4.958 -2.398 1.00 0.00 C ATOM 465 CD1 LEU A 28 -18.483 -5.672 -1.044 1.00 0.00 C ATOM 466 CD2 LEU A 28 -19.534 -5.608 -3.308 1.00 0.00 C ATOM 0 H LEU A 28 -17.766 -1.648 0.097 1.00 0.00 H new ATOM 0 HA LEU A 28 -16.937 -3.407 -1.191 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -19.634 -3.369 -1.481 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -19.190 -3.054 -3.147 1.00 0.00 H new ATOM 0 HG LEU A 28 -17.500 -5.041 -2.851 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -18.239 -6.724 -1.189 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -17.739 -5.213 -0.393 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -19.468 -5.588 -0.585 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -19.293 -6.662 -3.444 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -20.520 -5.517 -2.852 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -19.535 -5.108 -4.277 1.00 0.00 H new ATOM 478 N SER A 29 -15.898 -1.174 -2.595 1.00 0.00 N ATOM 479 CA SER A 29 -15.004 -0.490 -3.587 1.00 0.00 C ATOM 480 C SER A 29 -15.816 0.359 -4.574 1.00 0.00 C ATOM 481 O SER A 29 -15.670 1.567 -4.578 1.00 0.00 O ATOM 482 CB SER A 29 -14.158 -1.554 -4.301 1.00 0.00 C ATOM 483 OG SER A 29 -12.985 -1.791 -3.534 1.00 0.00 O ATOM 0 H SER A 29 -15.790 -0.814 -1.647 1.00 0.00 H new ATOM 0 HA SER A 29 -14.339 0.200 -3.069 1.00 0.00 H new ATOM 0 HB2 SER A 29 -14.728 -2.476 -4.415 1.00 0.00 H new ATOM 0 HB3 SER A 29 -13.893 -1.217 -5.303 1.00 0.00 H new ATOM 0 HG SER A 29 -12.436 -2.470 -3.978 1.00 0.00 H new ATOM 489 N THR A 30 -16.652 -0.245 -5.385 1.00 0.00 N ATOM 490 CA THR A 30 -17.485 0.510 -6.373 1.00 0.00 C ATOM 491 C THR A 30 -18.985 0.232 -6.172 1.00 0.00 C ATOM 492 O THR A 30 -19.768 1.100 -6.522 1.00 0.00 O ATOM 493 CB THR A 30 -16.976 0.078 -7.761 1.00 0.00 C ATOM 494 OG1 THR A 30 -17.492 0.940 -8.768 1.00 0.00 O ATOM 495 CG2 THR A 30 -17.378 -1.362 -8.103 1.00 0.00 C ATOM 496 OXT THR A 30 -19.337 -0.831 -5.676 1.00 0.00 O ATOM 0 H THR A 30 -16.794 -1.255 -5.403 1.00 0.00 H new ATOM 0 HA THR A 30 -17.387 1.589 -6.250 1.00 0.00 H new ATOM 0 HB THR A 30 -15.888 0.138 -7.727 1.00 0.00 H new ATOM 0 HG1 THR A 30 -17.159 0.655 -9.645 1.00 0.00 H new ATOM 0 HG21 THR A 30 -16.997 -1.621 -9.091 1.00 0.00 H new ATOM 0 HG22 THR A 30 -16.959 -2.043 -7.362 1.00 0.00 H new ATOM 0 HG23 THR A 30 -18.465 -1.447 -8.100 1.00 0.00 H new TER 504 THR A 30