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 Set 1.1: A 14 HIS : no HD1:sc= 0 X(o=-0.55,f=-0.83) USER MOD Set 1.2: A 15 MET CE :methyl -162:sc= -0.551 (180deg=-1.4) USER MOD Single : A 1 GLN : amide:sc= -0.568 X(o=-0.57,f=-0.98) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.0876 USER MOD Single : A 3 ASN : amide:sc= 0.016 K(o=0.016,f=-0.79) USER MOD Single : A 5 GLN : amide:sc= -0.157 X(o=-0.16,f=-0.16) USER MOD Single : A 6 LYS NZ :NH3+ -132:sc= 0 (180deg=-0.151) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 75:sc= 0.0211 USER MOD Single : A 23 GLN : amide:sc= -0.211 X(o=-0.21,f=-0.043) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 99:sc= 1.13 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -22.210 -3.305 -3.187 1.00 0.00 N ATOM 2 CA GLN A 1 -20.892 -2.680 -3.517 1.00 0.00 C ATOM 3 C GLN A 1 -21.036 -1.152 -3.559 1.00 0.00 C ATOM 4 O GLN A 1 -21.787 -0.628 -4.361 1.00 0.00 O ATOM 5 CB GLN A 1 -20.490 -3.246 -4.888 1.00 0.00 C ATOM 6 CG GLN A 1 -19.054 -2.848 -5.254 1.00 0.00 C ATOM 7 CD GLN A 1 -19.058 -1.517 -6.015 1.00 0.00 C ATOM 8 OE1 GLN A 1 -18.768 -0.484 -5.446 1.00 0.00 O ATOM 9 NE2 GLN A 1 -19.375 -1.487 -7.281 1.00 0.00 N ATOM 0 H1 GLN A 1 -22.107 -4.339 -3.160 1.00 0.00 H new ATOM 0 H2 GLN A 1 -22.533 -2.965 -2.259 1.00 0.00 H new ATOM 0 H3 GLN A 1 -22.908 -3.046 -3.913 1.00 0.00 H new ATOM 0 HA GLN A 1 -20.130 -2.903 -2.770 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -20.577 -4.332 -4.875 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -21.177 -2.880 -5.651 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -18.451 -2.758 -4.350 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -18.597 -3.625 -5.866 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -19.620 -2.350 -7.766 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -19.378 -0.600 -7.785 1.00 0.00 H new ATOM 20 N THR A 2 -20.320 -0.456 -2.704 1.00 0.00 N ATOM 21 CA THR A 2 -20.383 1.039 -2.660 1.00 0.00 C ATOM 22 C THR A 2 -18.980 1.610 -2.381 1.00 0.00 C ATOM 23 O THR A 2 -18.148 1.610 -3.269 1.00 0.00 O ATOM 24 CB THR A 2 -21.442 1.376 -1.591 1.00 0.00 C ATOM 25 OG1 THR A 2 -22.670 0.727 -1.900 1.00 0.00 O ATOM 26 CG2 THR A 2 -21.698 2.885 -1.536 1.00 0.00 C ATOM 0 H THR A 2 -19.684 -0.871 -2.023 1.00 0.00 H new ATOM 0 HA THR A 2 -20.680 1.496 -3.604 1.00 0.00 H new ATOM 0 HB THR A 2 -21.064 1.034 -0.628 1.00 0.00 H new ATOM 0 HG1 THR A 2 -23.336 0.945 -1.215 1.00 0.00 H new ATOM 0 HG21 THR A 2 -22.448 3.099 -0.775 1.00 0.00 H new ATOM 0 HG22 THR A 2 -20.771 3.402 -1.288 1.00 0.00 H new ATOM 0 HG23 THR A 2 -22.057 3.229 -2.506 1.00 0.00 H new ATOM 34 N ASN A 3 -18.698 2.085 -1.191 1.00 0.00 N ATOM 35 CA ASN A 3 -17.344 2.650 -0.873 1.00 0.00 C ATOM 36 C ASN A 3 -16.319 1.563 -0.520 1.00 0.00 C ATOM 37 O ASN A 3 -15.141 1.855 -0.446 1.00 0.00 O ATOM 38 CB ASN A 3 -17.530 3.616 0.305 1.00 0.00 C ATOM 39 CG ASN A 3 -17.731 2.828 1.606 1.00 0.00 C ATOM 40 OD1 ASN A 3 -18.810 2.335 1.865 1.00 0.00 O ATOM 41 ND2 ASN A 3 -16.736 2.677 2.437 1.00 0.00 N ATOM 0 H ASN A 3 -19.358 2.106 -0.414 1.00 0.00 H new ATOM 0 HA ASN A 3 -16.947 3.159 -1.751 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -16.659 4.265 0.395 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -18.390 4.261 0.124 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -16.867 2.147 3.299 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -15.827 3.089 2.225 1.00 0.00 H new ATOM 48 N TRP A 4 -16.755 0.345 -0.307 1.00 0.00 N ATOM 49 CA TRP A 4 -15.827 -0.775 0.043 1.00 0.00 C ATOM 50 C TRP A 4 -14.856 -0.976 -1.116 1.00 0.00 C ATOM 51 O TRP A 4 -13.664 -0.906 -0.898 1.00 0.00 O ATOM 52 CB TRP A 4 -16.695 -2.015 0.288 1.00 0.00 C ATOM 53 CG TRP A 4 -17.605 -1.801 1.460 1.00 0.00 C ATOM 54 CD1 TRP A 4 -18.906 -2.164 1.490 1.00 0.00 C ATOM 55 CD2 TRP A 4 -17.323 -1.187 2.756 1.00 0.00 C ATOM 56 NE1 TRP A 4 -19.442 -1.817 2.714 1.00 0.00 N ATOM 57 CE2 TRP A 4 -18.509 -1.213 3.530 1.00 0.00 C ATOM 58 CE3 TRP A 4 -16.174 -0.619 3.330 1.00 0.00 C ATOM 59 CZ2 TRP A 4 -18.548 -0.692 4.827 1.00 0.00 C ATOM 60 CZ3 TRP A 4 -16.208 -0.095 4.629 1.00 0.00 C ATOM 61 CH2 TRP A 4 -17.391 -0.131 5.377 1.00 0.00 C ATOM 0 H TRP A 4 -17.737 0.075 -0.363 1.00 0.00 H new ATOM 0 HA TRP A 4 -15.238 -0.569 0.937 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -17.285 -2.234 -0.602 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -16.058 -2.881 0.469 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -19.441 -2.648 0.686 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -20.411 -1.987 2.982 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -15.255 -0.586 2.764 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -19.464 -0.723 5.399 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -15.316 0.339 5.056 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -17.410 0.274 6.378 1.00 0.00 H new ATOM 72 N GLN A 5 -15.358 -1.201 -2.308 1.00 0.00 N ATOM 73 CA GLN A 5 -14.471 -1.389 -3.503 1.00 0.00 C ATOM 74 C GLN A 5 -13.556 -0.159 -3.623 1.00 0.00 C ATOM 75 O GLN A 5 -12.380 -0.296 -3.909 1.00 0.00 O ATOM 76 CB GLN A 5 -15.385 -1.502 -4.731 1.00 0.00 C ATOM 77 CG GLN A 5 -15.686 -2.972 -5.048 1.00 0.00 C ATOM 78 CD GLN A 5 -14.437 -3.672 -5.596 1.00 0.00 C ATOM 79 OE1 GLN A 5 -13.890 -4.542 -4.950 1.00 0.00 O ATOM 80 NE2 GLN A 5 -13.954 -3.339 -6.762 1.00 0.00 N ATOM 0 H GLN A 5 -16.357 -1.263 -2.506 1.00 0.00 H new ATOM 0 HA GLN A 5 -13.851 -2.281 -3.418 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -16.316 -0.966 -4.548 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -14.909 -1.030 -5.590 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -16.029 -3.481 -4.147 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -16.494 -3.034 -5.777 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -14.407 -2.609 -7.312 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -13.124 -3.809 -7.123 1.00 0.00 H new ATOM 89 N LYS A 6 -14.088 1.026 -3.390 1.00 0.00 N ATOM 90 CA LYS A 6 -13.258 2.269 -3.470 1.00 0.00 C ATOM 91 C LYS A 6 -12.198 2.226 -2.357 1.00 0.00 C ATOM 92 O LYS A 6 -11.066 2.611 -2.584 1.00 0.00 O ATOM 93 CB LYS A 6 -14.219 3.451 -3.289 1.00 0.00 C ATOM 94 CG LYS A 6 -13.621 4.704 -3.935 1.00 0.00 C ATOM 95 CD LYS A 6 -14.721 5.746 -4.161 1.00 0.00 C ATOM 96 CE LYS A 6 -14.112 7.073 -4.634 1.00 0.00 C ATOM 97 NZ LYS A 6 -13.523 7.741 -3.432 1.00 0.00 N ATOM 0 H LYS A 6 -15.067 1.180 -3.147 1.00 0.00 H new ATOM 0 HA LYS A 6 -12.735 2.362 -4.422 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -15.183 3.221 -3.742 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -14.399 3.627 -2.228 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -12.841 5.118 -3.295 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -13.151 4.446 -4.884 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -15.431 5.380 -4.902 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -15.278 5.903 -3.237 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -13.347 6.898 -5.390 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -14.874 7.705 -5.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.828 8.735 -3.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.845 7.254 -2.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.485 7.699 -3.485 1.00 0.00 H new ATOM 111 N LEU A 7 -12.553 1.754 -1.177 1.00 0.00 N ATOM 112 CA LEU A 7 -11.581 1.664 -0.044 1.00 0.00 C ATOM 113 C LEU A 7 -10.513 0.626 -0.408 1.00 0.00 C ATOM 114 O LEU A 7 -9.362 0.865 -0.131 1.00 0.00 O ATOM 115 CB LEU A 7 -12.371 1.231 1.201 1.00 0.00 C ATOM 116 CG LEU A 7 -11.563 1.476 2.483 1.00 0.00 C ATOM 117 CD1 LEU A 7 -12.511 1.559 3.681 1.00 0.00 C ATOM 118 CD2 LEU A 7 -10.576 0.326 2.720 1.00 0.00 C ATOM 0 H LEU A 7 -13.492 1.424 -0.954 1.00 0.00 H new ATOM 0 HA LEU A 7 -11.086 2.615 0.152 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -13.310 1.782 1.249 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -12.625 0.174 1.124 1.00 0.00 H new ATOM 0 HG LEU A 7 -11.014 2.411 2.371 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.935 1.733 4.590 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -13.213 2.380 3.534 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -13.062 0.623 3.774 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.010 0.514 3.633 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -11.125 -0.610 2.820 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.890 0.256 1.876 1.00 0.00 H new ATOM 130 N GLU A 8 -10.863 -0.490 -1.016 1.00 0.00 N ATOM 131 CA GLU A 8 -9.842 -1.525 -1.399 1.00 0.00 C ATOM 132 C GLU A 8 -8.790 -0.865 -2.306 1.00 0.00 C ATOM 133 O GLU A 8 -7.602 -1.050 -2.112 1.00 0.00 O ATOM 134 CB GLU A 8 -10.588 -2.643 -2.145 1.00 0.00 C ATOM 135 CG GLU A 8 -10.751 -3.874 -1.244 1.00 0.00 C ATOM 136 CD GLU A 8 -10.917 -5.140 -2.095 1.00 0.00 C ATOM 137 OE1 GLU A 8 -12.037 -5.431 -2.486 1.00 0.00 O ATOM 138 OE2 GLU A 8 -9.918 -5.801 -2.339 1.00 0.00 O ATOM 0 H GLU A 8 -11.823 -0.729 -1.265 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.333 -1.939 -0.529 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.567 -2.285 -2.463 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.040 -2.915 -3.047 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.881 -3.976 -0.595 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -11.619 -3.747 -0.597 1.00 0.00 H new ATOM 145 N VAL A 9 -9.227 -0.090 -3.277 1.00 0.00 N ATOM 146 CA VAL A 9 -8.285 0.616 -4.210 1.00 0.00 C ATOM 147 C VAL A 9 -7.408 1.563 -3.370 1.00 0.00 C ATOM 148 O VAL A 9 -6.215 1.671 -3.588 1.00 0.00 O ATOM 149 CB VAL A 9 -9.163 1.393 -5.206 1.00 0.00 C ATOM 150 CG1 VAL A 9 -8.298 2.183 -6.195 1.00 0.00 C ATOM 151 CG2 VAL A 9 -10.050 0.428 -6.003 1.00 0.00 C ATOM 0 H VAL A 9 -10.214 0.085 -3.464 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.628 -0.064 -4.753 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.782 2.081 -4.631 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.941 2.724 -6.889 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.676 2.892 -5.649 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.661 1.495 -6.751 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.665 0.993 -6.703 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.422 -0.272 -6.555 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.694 -0.124 -5.318 1.00 0.00 H new ATOM 161 N PHE A 10 -8.009 2.231 -2.409 1.00 0.00 N ATOM 162 CA PHE A 10 -7.278 3.176 -1.506 1.00 0.00 C ATOM 163 C PHE A 10 -6.321 2.361 -0.619 1.00 0.00 C ATOM 164 O PHE A 10 -5.152 2.679 -0.510 1.00 0.00 O ATOM 165 CB PHE A 10 -8.378 3.855 -0.669 1.00 0.00 C ATOM 166 CG PHE A 10 -7.809 4.479 0.588 1.00 0.00 C ATOM 167 CD1 PHE A 10 -6.981 5.604 0.503 1.00 0.00 C ATOM 168 CD2 PHE A 10 -8.112 3.925 1.839 1.00 0.00 C ATOM 169 CE1 PHE A 10 -6.456 6.176 1.667 1.00 0.00 C ATOM 170 CE2 PHE A 10 -7.587 4.498 3.003 1.00 0.00 C ATOM 171 CZ PHE A 10 -6.759 5.623 2.917 1.00 0.00 C ATOM 0 H PHE A 10 -9.007 2.156 -2.210 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.681 3.917 -2.038 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -8.871 4.622 -1.267 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -9.138 3.122 -0.401 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.747 6.031 -0.461 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.750 3.056 1.905 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.817 7.044 1.601 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.821 4.072 3.968 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.354 6.065 3.815 1.00 0.00 H new ATOM 181 N TRP A 11 -6.838 1.324 -0.001 1.00 0.00 N ATOM 182 CA TRP A 11 -6.041 0.435 0.896 1.00 0.00 C ATOM 183 C TRP A 11 -4.865 -0.190 0.147 1.00 0.00 C ATOM 184 O TRP A 11 -3.784 -0.250 0.695 1.00 0.00 O ATOM 185 CB TRP A 11 -6.984 -0.666 1.394 1.00 0.00 C ATOM 186 CG TRP A 11 -6.727 -0.926 2.841 1.00 0.00 C ATOM 187 CD1 TRP A 11 -6.838 0.007 3.809 1.00 0.00 C ATOM 188 CD2 TRP A 11 -6.323 -2.160 3.501 1.00 0.00 C ATOM 189 NE1 TRP A 11 -6.534 -0.568 5.027 1.00 0.00 N ATOM 190 CE2 TRP A 11 -6.210 -1.904 4.891 1.00 0.00 C ATOM 191 CE3 TRP A 11 -6.050 -3.459 3.039 1.00 0.00 C ATOM 192 CZ2 TRP A 11 -5.837 -2.907 5.789 1.00 0.00 C ATOM 193 CZ3 TRP A 11 -5.675 -4.467 3.939 1.00 0.00 C ATOM 194 CH2 TRP A 11 -5.569 -4.194 5.309 1.00 0.00 C ATOM 0 H TRP A 11 -7.817 1.051 -0.088 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.630 1.011 1.725 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -8.021 -0.365 1.246 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -6.832 -1.578 0.817 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -7.120 1.038 3.656 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -6.547 -0.069 5.916 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -6.129 -3.682 1.985 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.756 -2.691 6.844 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -5.466 -5.461 3.573 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -5.280 -4.977 5.995 1.00 0.00 H new ATOM 205 N ALA A 12 -5.062 -0.645 -1.070 1.00 0.00 N ATOM 206 CA ALA A 12 -3.936 -1.262 -1.836 1.00 0.00 C ATOM 207 C ALA A 12 -2.836 -0.214 -2.036 1.00 0.00 C ATOM 208 O ALA A 12 -1.680 -0.508 -1.814 1.00 0.00 O ATOM 209 CB ALA A 12 -4.490 -1.730 -3.184 1.00 0.00 C ATOM 0 H ALA A 12 -5.954 -0.614 -1.563 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.510 -2.111 -1.301 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.690 -2.186 -3.768 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.281 -2.462 -3.018 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.894 -0.876 -3.728 1.00 0.00 H new ATOM 215 N LYS A 13 -3.191 0.988 -2.434 1.00 0.00 N ATOM 216 CA LYS A 13 -2.183 2.078 -2.640 1.00 0.00 C ATOM 217 C LYS A 13 -1.545 2.414 -1.283 1.00 0.00 C ATOM 218 O LYS A 13 -0.352 2.636 -1.202 1.00 0.00 O ATOM 219 CB LYS A 13 -2.956 3.276 -3.206 1.00 0.00 C ATOM 220 CG LYS A 13 -3.028 3.174 -4.733 1.00 0.00 C ATOM 221 CD LYS A 13 -3.218 4.562 -5.357 1.00 0.00 C ATOM 222 CE LYS A 13 -4.513 4.610 -6.179 1.00 0.00 C ATOM 223 NZ LYS A 13 -5.607 4.914 -5.208 1.00 0.00 N ATOM 0 H LYS A 13 -4.154 1.263 -2.628 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.384 1.792 -3.324 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.962 3.302 -2.787 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.466 4.206 -2.917 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.115 2.719 -5.116 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.854 2.523 -5.021 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.250 5.318 -4.573 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.367 4.800 -5.995 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.455 5.375 -6.953 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.691 3.660 -6.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.516 4.959 -5.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.648 4.166 -4.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.420 5.828 -4.749 1.00 0.00 H new ATOM 237 N HIS A 14 -2.339 2.435 -0.232 1.00 0.00 N ATOM 238 CA HIS A 14 -1.837 2.736 1.146 1.00 0.00 C ATOM 239 C HIS A 14 -0.862 1.619 1.558 1.00 0.00 C ATOM 240 O HIS A 14 0.237 1.891 2.003 1.00 0.00 O ATOM 241 CB HIS A 14 -3.100 2.768 2.023 1.00 0.00 C ATOM 242 CG HIS A 14 -2.753 2.843 3.486 1.00 0.00 C ATOM 243 ND1 HIS A 14 -1.920 3.822 4.001 1.00 0.00 N ATOM 244 CD2 HIS A 14 -3.121 2.063 4.556 1.00 0.00 C ATOM 245 CE1 HIS A 14 -1.812 3.611 5.324 1.00 0.00 C ATOM 246 NE2 HIS A 14 -2.523 2.552 5.716 1.00 0.00 N ATOM 0 H HIS A 14 -3.341 2.250 -0.278 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.294 3.677 1.232 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.713 3.626 1.749 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.698 1.876 1.835 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -3.773 1.204 4.506 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.222 4.224 5.989 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -2.610 2.180 6.662 1.00 0.00 H new ATOM 254 N MET A 15 -1.268 0.378 1.397 1.00 0.00 N ATOM 255 CA MET A 15 -0.398 -0.787 1.755 1.00 0.00 C ATOM 256 C MET A 15 0.830 -0.771 0.837 1.00 0.00 C ATOM 257 O MET A 15 1.941 -0.910 1.311 1.00 0.00 O ATOM 258 CB MET A 15 -1.244 -2.052 1.551 1.00 0.00 C ATOM 259 CG MET A 15 -0.952 -3.068 2.661 1.00 0.00 C ATOM 260 SD MET A 15 -2.213 -2.945 3.957 1.00 0.00 S ATOM 261 CE MET A 15 -1.562 -1.491 4.816 1.00 0.00 C ATOM 0 H MET A 15 -2.183 0.122 1.026 1.00 0.00 H new ATOM 0 HA MET A 15 -0.046 -0.749 2.786 1.00 0.00 H new ATOM 0 HB2 MET A 15 -2.303 -1.794 1.553 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.025 -2.492 0.578 1.00 0.00 H new ATOM 0 HG2 MET A 15 -0.939 -4.077 2.248 1.00 0.00 H new ATOM 0 HG3 MET A 15 0.036 -2.884 3.084 1.00 0.00 H new ATOM 0 HE1 MET A 15 -1.995 -1.434 5.815 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.478 -1.570 4.895 1.00 0.00 H new ATOM 0 HE3 MET A 15 -1.821 -0.592 4.257 1.00 0.00 H new ATOM 271 N TRP A 16 0.643 -0.588 -0.453 1.00 0.00 N ATOM 272 CA TRP A 16 1.797 -0.546 -1.407 1.00 0.00 C ATOM 273 C TRP A 16 2.747 0.594 -1.018 1.00 0.00 C ATOM 274 O TRP A 16 3.939 0.466 -1.204 1.00 0.00 O ATOM 275 CB TRP A 16 1.229 -0.338 -2.814 1.00 0.00 C ATOM 276 CG TRP A 16 2.180 -0.892 -3.826 1.00 0.00 C ATOM 277 CD1 TRP A 16 2.615 -0.230 -4.918 1.00 0.00 C ATOM 278 CD2 TRP A 16 2.820 -2.202 -3.861 1.00 0.00 C ATOM 279 NE1 TRP A 16 3.479 -1.045 -5.624 1.00 0.00 N ATOM 280 CE2 TRP A 16 3.639 -2.272 -5.014 1.00 0.00 C ATOM 281 CE3 TRP A 16 2.769 -3.321 -3.015 1.00 0.00 C ATOM 282 CZ2 TRP A 16 4.381 -3.419 -5.312 1.00 0.00 C ATOM 283 CZ3 TRP A 16 3.510 -4.472 -3.310 1.00 0.00 C ATOM 284 CH2 TRP A 16 4.315 -4.522 -4.455 1.00 0.00 C ATOM 0 H TRP A 16 -0.272 -0.465 -0.887 1.00 0.00 H new ATOM 0 HA TRP A 16 2.367 -1.475 -1.376 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.261 -0.830 -2.903 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.065 0.724 -2.997 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.333 0.775 -5.196 1.00 0.00 H new ATOM 0 HE1 TRP A 16 3.942 -0.773 -6.491 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.153 -3.294 -2.129 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 5.000 -3.453 -6.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.460 -5.326 -2.651 1.00 0.00 H new ATOM 0 HH2 TRP A 16 4.885 -5.412 -4.676 1.00 0.00 H new ATOM 295 N ASN A 17 2.236 1.679 -0.476 1.00 0.00 N ATOM 296 CA ASN A 17 3.104 2.824 -0.054 1.00 0.00 C ATOM 297 C ASN A 17 4.035 2.316 1.059 1.00 0.00 C ATOM 298 O ASN A 17 5.216 2.611 1.059 1.00 0.00 O ATOM 299 CB ASN A 17 2.150 3.907 0.463 1.00 0.00 C ATOM 300 CG ASN A 17 2.909 5.207 0.722 1.00 0.00 C ATOM 301 OD1 ASN A 17 3.124 5.978 -0.190 1.00 0.00 O ATOM 302 ND2 ASN A 17 3.326 5.497 1.925 1.00 0.00 N ATOM 0 H ASN A 17 1.240 1.818 -0.307 1.00 0.00 H new ATOM 0 HA ASN A 17 3.720 3.225 -0.859 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.358 4.080 -0.265 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.670 3.569 1.382 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.830 6.368 2.094 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.148 4.853 2.696 1.00 0.00 H new ATOM 309 N PHE A 18 3.495 1.544 1.980 1.00 0.00 N ATOM 310 CA PHE A 18 4.294 0.961 3.107 1.00 0.00 C ATOM 311 C PHE A 18 5.397 0.098 2.472 1.00 0.00 C ATOM 312 O PHE A 18 6.522 0.077 2.935 1.00 0.00 O ATOM 313 CB PHE A 18 3.304 0.101 3.907 1.00 0.00 C ATOM 314 CG PHE A 18 3.913 -0.356 5.214 1.00 0.00 C ATOM 315 CD1 PHE A 18 3.784 0.437 6.361 1.00 0.00 C ATOM 316 CD2 PHE A 18 4.604 -1.573 5.281 1.00 0.00 C ATOM 317 CE1 PHE A 18 4.344 0.016 7.573 1.00 0.00 C ATOM 318 CE2 PHE A 18 5.163 -1.995 6.494 1.00 0.00 C ATOM 319 CZ PHE A 18 5.034 -1.201 7.639 1.00 0.00 C ATOM 0 H PHE A 18 2.507 1.289 1.995 1.00 0.00 H new ATOM 0 HA PHE A 18 4.759 1.701 3.758 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.398 0.673 4.105 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.011 -0.766 3.316 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.251 1.375 6.310 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.706 -2.186 4.397 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.244 0.629 8.456 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.694 -2.934 6.546 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.466 -1.527 8.574 1.00 0.00 H new ATOM 329 N ILE A 19 5.064 -0.596 1.406 1.00 0.00 N ATOM 330 CA ILE A 19 6.041 -1.463 0.682 1.00 0.00 C ATOM 331 C ILE A 19 7.000 -0.567 -0.116 1.00 0.00 C ATOM 332 O ILE A 19 8.174 -0.864 -0.161 1.00 0.00 O ATOM 333 CB ILE A 19 5.191 -2.375 -0.221 1.00 0.00 C ATOM 334 CG1 ILE A 19 4.683 -3.554 0.619 1.00 0.00 C ATOM 335 CG2 ILE A 19 5.992 -2.898 -1.422 1.00 0.00 C ATOM 336 CD1 ILE A 19 3.182 -3.749 0.399 1.00 0.00 C ATOM 0 H ILE A 19 4.128 -0.594 1.000 1.00 0.00 H new ATOM 0 HA ILE A 19 6.660 -2.070 1.343 1.00 0.00 H new ATOM 0 HB ILE A 19 4.357 -1.795 -0.616 1.00 0.00 H new ATOM 0 HG12 ILE A 19 5.219 -4.463 0.346 1.00 0.00 H new ATOM 0 HG13 ILE A 19 4.883 -3.371 1.675 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.355 -3.537 -2.033 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.342 -2.057 -2.020 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.848 -3.472 -1.066 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.832 -4.588 1.000 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.650 -2.845 0.695 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.992 -3.953 -0.655 1.00 0.00 H new ATOM 348 N SER A 20 6.524 0.496 -0.729 1.00 0.00 N ATOM 349 CA SER A 20 7.400 1.415 -1.526 1.00 0.00 C ATOM 350 C SER A 20 8.597 1.912 -0.704 1.00 0.00 C ATOM 351 O SER A 20 9.714 1.892 -1.185 1.00 0.00 O ATOM 352 CB SER A 20 6.526 2.593 -1.962 1.00 0.00 C ATOM 353 OG SER A 20 5.798 2.221 -3.123 1.00 0.00 O ATOM 0 H SER A 20 5.541 0.769 -0.708 1.00 0.00 H new ATOM 0 HA SER A 20 7.813 0.887 -2.386 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.841 2.871 -1.161 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.146 3.466 -2.169 1.00 0.00 H new ATOM 0 HG SER A 20 5.070 1.614 -2.872 1.00 0.00 H new ATOM 359 N GLY A 21 8.375 2.347 0.516 1.00 0.00 N ATOM 360 CA GLY A 21 9.494 2.840 1.379 1.00 0.00 C ATOM 361 C GLY A 21 10.450 1.679 1.681 1.00 0.00 C ATOM 362 O GLY A 21 11.653 1.834 1.579 1.00 0.00 O ATOM 0 H GLY A 21 7.454 2.381 0.954 1.00 0.00 H new ATOM 0 HA2 GLY A 21 10.029 3.645 0.876 1.00 0.00 H new ATOM 0 HA3 GLY A 21 9.098 3.252 2.308 1.00 0.00 H new ATOM 366 N ILE A 22 9.916 0.532 2.040 1.00 0.00 N ATOM 367 CA ILE A 22 10.767 -0.664 2.350 1.00 0.00 C ATOM 368 C ILE A 22 11.429 -1.184 1.065 1.00 0.00 C ATOM 369 O ILE A 22 12.589 -1.538 1.103 1.00 0.00 O ATOM 370 CB ILE A 22 9.846 -1.725 2.977 1.00 0.00 C ATOM 371 CG1 ILE A 22 9.384 -1.261 4.365 1.00 0.00 C ATOM 372 CG2 ILE A 22 10.586 -3.061 3.125 1.00 0.00 C ATOM 373 CD1 ILE A 22 8.110 -2.005 4.776 1.00 0.00 C ATOM 0 H ILE A 22 8.913 0.373 2.132 1.00 0.00 H new ATOM 0 HA ILE A 22 11.569 -0.412 3.044 1.00 0.00 H new ATOM 0 HB ILE A 22 8.985 -1.859 2.322 1.00 0.00 H new ATOM 0 HG12 ILE A 22 10.171 -1.441 5.097 1.00 0.00 H new ATOM 0 HG13 ILE A 22 9.199 -0.187 4.354 1.00 0.00 H new ATOM 0 HG21 ILE A 22 9.919 -3.799 3.570 1.00 0.00 H new ATOM 0 HG22 ILE A 22 10.909 -3.409 2.144 1.00 0.00 H new ATOM 0 HG23 ILE A 22 11.457 -2.925 3.766 1.00 0.00 H new ATOM 0 HD11 ILE A 22 7.793 -1.666 5.762 1.00 0.00 H new ATOM 0 HD12 ILE A 22 7.321 -1.802 4.052 1.00 0.00 H new ATOM 0 HD13 ILE A 22 8.308 -3.076 4.807 1.00 0.00 H new ATOM 385 N GLN A 23 10.730 -1.229 -0.048 1.00 0.00 N ATOM 386 CA GLN A 23 11.331 -1.724 -1.332 1.00 0.00 C ATOM 387 C GLN A 23 12.579 -0.910 -1.718 1.00 0.00 C ATOM 388 O GLN A 23 13.451 -1.409 -2.403 1.00 0.00 O ATOM 389 CB GLN A 23 10.211 -1.692 -2.392 1.00 0.00 C ATOM 390 CG GLN A 23 10.109 -0.344 -3.121 1.00 0.00 C ATOM 391 CD GLN A 23 10.422 -0.478 -4.615 1.00 0.00 C ATOM 392 OE1 GLN A 23 9.774 0.148 -5.428 1.00 0.00 O ATOM 393 NE2 GLN A 23 11.382 -1.259 -5.031 1.00 0.00 N ATOM 0 H GLN A 23 9.755 -0.940 -0.122 1.00 0.00 H new ATOM 0 HA GLN A 23 11.698 -2.746 -1.236 1.00 0.00 H new ATOM 0 HB2 GLN A 23 10.388 -2.481 -3.123 1.00 0.00 H new ATOM 0 HB3 GLN A 23 9.258 -1.911 -1.911 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.105 0.062 -2.995 1.00 0.00 H new ATOM 0 HG3 GLN A 23 10.799 0.367 -2.668 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.934 -1.791 -4.358 1.00 0.00 H new ATOM 0 HE22 GLN A 23 11.580 -1.337 -6.029 1.00 0.00 H new ATOM 402 N TYR A 24 12.657 0.321 -1.271 1.00 0.00 N ATOM 403 CA TYR A 24 13.819 1.213 -1.562 1.00 0.00 C ATOM 404 C TYR A 24 14.922 0.898 -0.539 1.00 0.00 C ATOM 405 O TYR A 24 16.061 0.709 -0.919 1.00 0.00 O ATOM 406 CB TYR A 24 13.244 2.644 -1.467 1.00 0.00 C ATOM 407 CG TYR A 24 14.217 3.695 -0.961 1.00 0.00 C ATOM 408 CD1 TYR A 24 15.561 3.709 -1.362 1.00 0.00 C ATOM 409 CD2 TYR A 24 13.753 4.676 -0.076 1.00 0.00 C ATOM 410 CE1 TYR A 24 16.431 4.693 -0.882 1.00 0.00 C ATOM 411 CE2 TYR A 24 14.622 5.662 0.404 1.00 0.00 C ATOM 412 CZ TYR A 24 15.962 5.672 0.002 1.00 0.00 C ATOM 413 OH TYR A 24 16.813 6.647 0.480 1.00 0.00 O ATOM 0 H TYR A 24 11.936 0.756 -0.696 1.00 0.00 H new ATOM 0 HA TYR A 24 14.279 1.081 -2.542 1.00 0.00 H new ATOM 0 HB2 TYR A 24 12.890 2.943 -2.454 1.00 0.00 H new ATOM 0 HB3 TYR A 24 12.376 2.627 -0.808 1.00 0.00 H new ATOM 0 HD1 TYR A 24 15.926 2.956 -2.045 1.00 0.00 H new ATOM 0 HD2 TYR A 24 12.720 4.672 0.238 1.00 0.00 H new ATOM 0 HE1 TYR A 24 17.465 4.698 -1.193 1.00 0.00 H new ATOM 0 HE2 TYR A 24 14.258 6.416 1.086 1.00 0.00 H new ATOM 0 HH TYR A 24 16.321 7.245 1.081 1.00 0.00 H new ATOM 423 N LEU A 25 14.596 0.839 0.732 1.00 0.00 N ATOM 424 CA LEU A 25 15.626 0.536 1.779 1.00 0.00 C ATOM 425 C LEU A 25 16.063 -0.931 1.711 1.00 0.00 C ATOM 426 O LEU A 25 17.250 -1.198 1.697 1.00 0.00 O ATOM 427 CB LEU A 25 14.990 0.885 3.133 1.00 0.00 C ATOM 428 CG LEU A 25 15.305 2.328 3.547 1.00 0.00 C ATOM 429 CD1 LEU A 25 16.813 2.536 3.712 1.00 0.00 C ATOM 430 CD2 LEU A 25 14.771 3.310 2.503 1.00 0.00 C ATOM 0 H LEU A 25 13.653 0.989 1.091 1.00 0.00 H new ATOM 0 HA LEU A 25 16.532 1.123 1.625 1.00 0.00 H new ATOM 0 HB2 LEU A 25 13.910 0.750 3.074 1.00 0.00 H new ATOM 0 HB3 LEU A 25 15.356 0.198 3.896 1.00 0.00 H new ATOM 0 HG LEU A 25 14.817 2.513 4.504 1.00 0.00 H new ATOM 0 HD11 LEU A 25 17.008 3.567 4.006 1.00 0.00 H new ATOM 0 HD12 LEU A 25 17.191 1.862 4.481 1.00 0.00 H new ATOM 0 HD13 LEU A 25 17.315 2.327 2.767 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.002 4.330 2.811 1.00 0.00 H new ATOM 0 HD22 LEU A 25 15.239 3.107 1.540 1.00 0.00 H new ATOM 0 HD23 LEU A 25 13.691 3.194 2.413 1.00 0.00 H new ATOM 442 N ALA A 26 15.136 -1.862 1.660 1.00 0.00 N ATOM 443 CA ALA A 26 15.498 -3.315 1.579 1.00 0.00 C ATOM 444 C ALA A 26 16.304 -3.552 0.295 1.00 0.00 C ATOM 445 O ALA A 26 17.252 -4.316 0.301 1.00 0.00 O ATOM 446 CB ALA A 26 14.186 -4.104 1.544 1.00 0.00 C ATOM 0 H ALA A 26 14.134 -1.674 1.671 1.00 0.00 H new ATOM 0 HA ALA A 26 16.103 -3.631 2.429 1.00 0.00 H new ATOM 0 HB1 ALA A 26 14.404 -5.170 1.485 1.00 0.00 H new ATOM 0 HB2 ALA A 26 13.615 -3.900 2.450 1.00 0.00 H new ATOM 0 HB3 ALA A 26 13.604 -3.804 0.673 1.00 0.00 H new ATOM 452 N GLY A 27 15.940 -2.897 -0.784 1.00 0.00 N ATOM 453 CA GLY A 27 16.667 -3.048 -2.078 1.00 0.00 C ATOM 454 C GLY A 27 18.036 -2.355 -2.005 1.00 0.00 C ATOM 455 O GLY A 27 18.964 -2.800 -2.653 1.00 0.00 O ATOM 0 H GLY A 27 15.151 -2.251 -0.818 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.799 -4.105 -2.307 1.00 0.00 H new ATOM 0 HA3 GLY A 27 16.077 -2.618 -2.887 1.00 0.00 H new ATOM 459 N LEU A 28 18.175 -1.294 -1.237 1.00 0.00 N ATOM 460 CA LEU A 28 19.481 -0.575 -1.119 1.00 0.00 C ATOM 461 C LEU A 28 20.173 -0.973 0.195 1.00 0.00 C ATOM 462 O LEU A 28 20.590 -0.132 0.973 1.00 0.00 O ATOM 463 CB LEU A 28 19.122 0.917 -1.162 1.00 0.00 C ATOM 464 CG LEU A 28 20.366 1.767 -1.454 1.00 0.00 C ATOM 465 CD1 LEU A 28 20.205 2.481 -2.798 1.00 0.00 C ATOM 466 CD2 LEU A 28 20.544 2.810 -0.346 1.00 0.00 C ATOM 0 H LEU A 28 17.421 -0.893 -0.679 1.00 0.00 H new ATOM 0 HA LEU A 28 20.182 -0.823 -1.916 1.00 0.00 H new ATOM 0 HB2 LEU A 28 18.368 1.092 -1.929 1.00 0.00 H new ATOM 0 HB3 LEU A 28 18.685 1.218 -0.210 1.00 0.00 H new ATOM 0 HG LEU A 28 21.241 1.118 -1.493 1.00 0.00 H new ATOM 0 HD11 LEU A 28 21.092 3.083 -2.999 1.00 0.00 H new ATOM 0 HD12 LEU A 28 20.081 1.742 -3.590 1.00 0.00 H new ATOM 0 HD13 LEU A 28 19.328 3.127 -2.764 1.00 0.00 H new ATOM 0 HD21 LEU A 28 21.428 3.414 -0.553 1.00 0.00 H new ATOM 0 HD22 LEU A 28 19.665 3.454 -0.308 1.00 0.00 H new ATOM 0 HD23 LEU A 28 20.666 2.305 0.612 1.00 0.00 H new ATOM 478 N SER A 29 20.302 -2.256 0.442 1.00 0.00 N ATOM 479 CA SER A 29 20.966 -2.751 1.690 1.00 0.00 C ATOM 480 C SER A 29 22.484 -2.846 1.456 1.00 0.00 C ATOM 481 O SER A 29 23.060 -3.918 1.514 1.00 0.00 O ATOM 482 CB SER A 29 20.344 -4.125 1.969 1.00 0.00 C ATOM 483 OG SER A 29 19.009 -3.961 2.436 1.00 0.00 O ATOM 0 H SER A 29 19.969 -2.993 -0.180 1.00 0.00 H new ATOM 0 HA SER A 29 20.820 -2.086 2.542 1.00 0.00 H new ATOM 0 HB2 SER A 29 20.351 -4.729 1.062 1.00 0.00 H new ATOM 0 HB3 SER A 29 20.936 -4.659 2.712 1.00 0.00 H new ATOM 0 HG SER A 29 18.384 -4.098 1.694 1.00 0.00 H new ATOM 489 N THR A 30 23.107 -1.717 1.192 1.00 0.00 N ATOM 490 CA THR A 30 24.580 -1.596 0.931 1.00 0.00 C ATOM 491 C THR A 30 24.952 -2.235 -0.418 1.00 0.00 C ATOM 492 O THR A 30 25.039 -3.451 -0.511 1.00 0.00 O ATOM 493 CB THR A 30 25.333 -2.222 2.119 1.00 0.00 C ATOM 494 OG1 THR A 30 24.907 -1.615 3.332 1.00 0.00 O ATOM 495 CG2 THR A 30 26.841 -2.007 1.965 1.00 0.00 C ATOM 496 OXT THR A 30 25.148 -1.481 -1.355 1.00 0.00 O ATOM 0 H THR A 30 22.620 -0.822 1.145 1.00 0.00 H new ATOM 0 HA THR A 30 24.871 -0.549 0.851 1.00 0.00 H new ATOM 0 HB THR A 30 25.118 -3.290 2.140 1.00 0.00 H new ATOM 0 HG1 THR A 30 25.387 -2.017 4.085 1.00 0.00 H new ATOM 0 HG21 THR A 30 27.361 -2.455 2.812 1.00 0.00 H new ATOM 0 HG22 THR A 30 27.183 -2.474 1.041 1.00 0.00 H new ATOM 0 HG23 THR A 30 27.055 -0.939 1.932 1.00 0.00 H new TER 504 THR A 30