USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=5 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= 0.778 K(o=0.78,f=0) 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= -0.0244 K(o=-0.024,f=-1) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 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 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.099) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 58:sc= 0.215 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -21.788 5.645 0.045 1.00 0.00 N ATOM 2 CA GLN A 1 -20.734 4.657 0.433 1.00 0.00 C ATOM 3 C GLN A 1 -21.295 3.232 0.378 1.00 0.00 C ATOM 4 O GLN A 1 -22.223 2.895 1.088 1.00 0.00 O ATOM 5 CB GLN A 1 -20.295 5.026 1.858 1.00 0.00 C ATOM 6 CG GLN A 1 -18.977 4.328 2.221 1.00 0.00 C ATOM 7 CD GLN A 1 -19.181 3.394 3.419 1.00 0.00 C ATOM 8 OE1 GLN A 1 -18.984 3.787 4.550 1.00 0.00 O ATOM 9 NE2 GLN A 1 -19.567 2.162 3.232 1.00 0.00 N ATOM 0 H1 GLN A 1 -21.394 6.607 0.087 1.00 0.00 H new ATOM 0 H2 GLN A 1 -22.112 5.445 -0.923 1.00 0.00 H new ATOM 0 H3 GLN A 1 -22.591 5.571 0.701 1.00 0.00 H new ATOM 0 HA GLN A 1 -19.886 4.689 -0.251 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -20.173 6.106 1.937 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -21.071 4.739 2.568 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -18.612 3.759 1.366 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -18.217 5.072 2.457 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -19.736 1.819 2.287 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -19.700 1.542 4.031 1.00 0.00 H new ATOM 20 N THR A 2 -20.712 2.418 -0.467 1.00 0.00 N ATOM 21 CA THR A 2 -21.151 0.999 -0.621 1.00 0.00 C ATOM 22 C THR A 2 -20.041 0.123 -0.014 1.00 0.00 C ATOM 23 O THR A 2 -19.720 0.286 1.147 1.00 0.00 O ATOM 24 CB THR A 2 -21.378 0.815 -2.138 1.00 0.00 C ATOM 25 OG1 THR A 2 -22.208 1.855 -2.640 1.00 0.00 O ATOM 26 CG2 THR A 2 -22.054 -0.526 -2.447 1.00 0.00 C ATOM 0 H THR A 2 -19.933 2.685 -1.069 1.00 0.00 H new ATOM 0 HA THR A 2 -22.072 0.721 -0.108 1.00 0.00 H new ATOM 0 HB THR A 2 -20.398 0.842 -2.615 1.00 0.00 H new ATOM 0 HG1 THR A 2 -22.344 1.729 -3.602 1.00 0.00 H new ATOM 0 HG21 THR A 2 -22.198 -0.621 -3.523 1.00 0.00 H new ATOM 0 HG22 THR A 2 -21.424 -1.341 -2.092 1.00 0.00 H new ATOM 0 HG23 THR A 2 -23.021 -0.570 -1.946 1.00 0.00 H new ATOM 34 N ASN A 3 -19.454 -0.781 -0.755 1.00 0.00 N ATOM 35 CA ASN A 3 -18.364 -1.661 -0.227 1.00 0.00 C ATOM 36 C ASN A 3 -17.069 -1.461 -1.023 1.00 0.00 C ATOM 37 O ASN A 3 -15.991 -1.556 -0.465 1.00 0.00 O ATOM 38 CB ASN A 3 -18.895 -3.095 -0.309 1.00 0.00 C ATOM 39 CG ASN A 3 -17.981 -4.049 0.469 1.00 0.00 C ATOM 40 OD1 ASN A 3 -17.426 -3.693 1.491 1.00 0.00 O ATOM 41 ND2 ASN A 3 -17.797 -5.264 0.031 1.00 0.00 N ATOM 0 H ASN A 3 -19.691 -0.951 -1.732 1.00 0.00 H new ATOM 0 HA ASN A 3 -18.108 -1.418 0.804 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -19.906 -3.139 0.096 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -18.955 -3.408 -1.351 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -17.192 -5.905 0.545 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -18.258 -5.573 -0.825 1.00 0.00 H new ATOM 48 N TRP A 4 -17.173 -1.181 -2.300 1.00 0.00 N ATOM 49 CA TRP A 4 -15.971 -0.955 -3.166 1.00 0.00 C ATOM 50 C TRP A 4 -15.155 0.191 -2.561 1.00 0.00 C ATOM 51 O TRP A 4 -13.950 0.079 -2.449 1.00 0.00 O ATOM 52 CB TRP A 4 -16.499 -0.555 -4.548 1.00 0.00 C ATOM 53 CG TRP A 4 -16.892 -1.769 -5.328 1.00 0.00 C ATOM 54 CD1 TRP A 4 -18.135 -2.023 -5.794 1.00 0.00 C ATOM 55 CD2 TRP A 4 -16.062 -2.894 -5.739 1.00 0.00 C ATOM 56 NE1 TRP A 4 -18.124 -3.231 -6.464 1.00 0.00 N ATOM 57 CE2 TRP A 4 -16.870 -3.807 -6.459 1.00 0.00 C ATOM 58 CE3 TRP A 4 -14.705 -3.206 -5.560 1.00 0.00 C ATOM 59 CZ2 TRP A 4 -16.345 -4.991 -6.981 1.00 0.00 C ATOM 60 CZ3 TRP A 4 -14.173 -4.392 -6.083 1.00 0.00 C ATOM 61 CH2 TRP A 4 -14.990 -5.284 -6.792 1.00 0.00 C ATOM 0 H TRP A 4 -18.063 -1.098 -2.791 1.00 0.00 H new ATOM 0 HA TRP A 4 -15.339 -1.840 -3.239 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -17.357 0.108 -4.438 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -15.734 0.001 -5.090 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -18.997 -1.385 -5.664 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -18.943 -3.646 -6.908 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -14.066 -2.527 -5.015 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -16.979 -5.675 -7.526 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -13.127 -4.620 -5.939 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -14.574 -6.197 -7.192 1.00 0.00 H new ATOM 72 N GLN A 5 -15.820 1.259 -2.173 1.00 0.00 N ATOM 73 CA GLN A 5 -15.136 2.441 -1.552 1.00 0.00 C ATOM 74 C GLN A 5 -14.324 1.973 -0.332 1.00 0.00 C ATOM 75 O GLN A 5 -13.232 2.459 -0.101 1.00 0.00 O ATOM 76 CB GLN A 5 -16.256 3.406 -1.140 1.00 0.00 C ATOM 77 CG GLN A 5 -16.390 4.531 -2.173 1.00 0.00 C ATOM 78 CD GLN A 5 -15.800 5.832 -1.622 1.00 0.00 C ATOM 79 OE1 GLN A 5 -14.689 6.189 -1.955 1.00 0.00 O ATOM 80 NE2 GLN A 5 -16.489 6.565 -0.789 1.00 0.00 N ATOM 0 H GLN A 5 -16.831 1.361 -2.264 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.442 2.930 -2.235 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -17.199 2.866 -1.055 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -16.040 3.827 -0.158 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -15.877 4.252 -3.093 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -17.440 4.678 -2.426 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -17.424 6.272 -0.504 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -16.093 7.431 -0.423 1.00 0.00 H new ATOM 89 N LYS A 6 -14.844 1.030 0.429 1.00 0.00 N ATOM 90 CA LYS A 6 -14.112 0.505 1.624 1.00 0.00 C ATOM 91 C LYS A 6 -12.872 -0.265 1.141 1.00 0.00 C ATOM 92 O LYS A 6 -11.825 -0.181 1.755 1.00 0.00 O ATOM 93 CB LYS A 6 -15.085 -0.424 2.364 1.00 0.00 C ATOM 94 CG LYS A 6 -14.761 -0.417 3.860 1.00 0.00 C ATOM 95 CD LYS A 6 -15.747 -1.319 4.607 1.00 0.00 C ATOM 96 CE LYS A 6 -15.543 -1.170 6.121 1.00 0.00 C ATOM 97 NZ LYS A 6 -16.898 -0.946 6.709 1.00 0.00 N ATOM 0 H LYS A 6 -15.755 0.601 0.267 1.00 0.00 H new ATOM 0 HA LYS A 6 -13.778 1.301 2.289 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -16.112 -0.096 2.202 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -15.008 -1.437 1.969 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -13.741 -0.765 4.022 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -14.817 0.600 4.249 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -16.770 -1.054 4.341 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -15.600 -2.358 4.311 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -15.081 -2.063 6.540 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -14.880 -0.334 6.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -16.815 -0.838 7.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -17.315 -0.084 6.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -17.509 -1.760 6.494 1.00 0.00 H new ATOM 111 N LEU A 7 -12.988 -0.997 0.050 1.00 0.00 N ATOM 112 CA LEU A 7 -11.835 -1.774 -0.503 1.00 0.00 C ATOM 113 C LEU A 7 -10.803 -0.826 -1.135 1.00 0.00 C ATOM 114 O LEU A 7 -9.635 -1.151 -1.136 1.00 0.00 O ATOM 115 CB LEU A 7 -12.406 -2.732 -1.556 1.00 0.00 C ATOM 116 CG LEU A 7 -11.403 -3.856 -1.846 1.00 0.00 C ATOM 117 CD1 LEU A 7 -11.364 -4.860 -0.691 1.00 0.00 C ATOM 118 CD2 LEU A 7 -11.810 -4.586 -3.130 1.00 0.00 C ATOM 0 H LEU A 7 -13.851 -1.086 -0.486 1.00 0.00 H new ATOM 0 HA LEU A 7 -11.325 -2.328 0.285 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -13.346 -3.155 -1.202 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -12.628 -2.186 -2.473 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.414 -3.414 -1.963 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.646 -5.648 -0.918 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.065 -4.350 0.225 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.353 -5.298 -0.556 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -11.097 -5.385 -3.336 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.806 -5.011 -3.007 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.817 -3.882 -3.962 1.00 0.00 H new ATOM 130 N GLU A 8 -11.206 0.315 -1.651 1.00 0.00 N ATOM 131 CA GLU A 8 -10.231 1.274 -2.267 1.00 0.00 C ATOM 132 C GLU A 8 -9.356 1.846 -1.142 1.00 0.00 C ATOM 133 O GLU A 8 -8.151 1.949 -1.291 1.00 0.00 O ATOM 134 CB GLU A 8 -11.060 2.358 -2.969 1.00 0.00 C ATOM 135 CG GLU A 8 -11.830 1.734 -4.141 1.00 0.00 C ATOM 136 CD GLU A 8 -11.897 2.691 -5.331 1.00 0.00 C ATOM 137 OE1 GLU A 8 -10.964 2.697 -6.118 1.00 0.00 O ATOM 138 OE2 GLU A 8 -12.886 3.398 -5.432 1.00 0.00 O ATOM 0 H GLU A 8 -12.178 0.624 -1.671 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.570 0.806 -2.997 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.756 2.813 -2.264 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.408 3.153 -3.331 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -11.346 0.806 -4.444 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -12.840 1.477 -3.820 1.00 0.00 H new ATOM 145 N VAL A 9 -9.958 2.193 -0.023 1.00 0.00 N ATOM 146 CA VAL A 9 -9.195 2.741 1.146 1.00 0.00 C ATOM 147 C VAL A 9 -8.278 1.606 1.633 1.00 0.00 C ATOM 148 O VAL A 9 -7.112 1.818 1.909 1.00 0.00 O ATOM 149 CB VAL A 9 -10.249 3.128 2.199 1.00 0.00 C ATOM 150 CG1 VAL A 9 -9.585 3.512 3.526 1.00 0.00 C ATOM 151 CG2 VAL A 9 -11.061 4.326 1.700 1.00 0.00 C ATOM 0 H VAL A 9 -10.964 2.117 0.129 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.583 3.614 0.919 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.897 2.266 2.358 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.352 3.781 4.252 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.009 2.667 3.903 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.921 4.362 3.368 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.806 4.597 2.448 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.395 5.171 1.529 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.561 4.064 0.768 1.00 0.00 H new ATOM 161 N PHE A 10 -8.821 0.410 1.712 1.00 0.00 N ATOM 162 CA PHE A 10 -8.051 -0.797 2.151 1.00 0.00 C ATOM 163 C PHE A 10 -6.904 -1.026 1.153 1.00 0.00 C ATOM 164 O PHE A 10 -5.788 -1.300 1.550 1.00 0.00 O ATOM 165 CB PHE A 10 -9.065 -1.955 2.108 1.00 0.00 C ATOM 166 CG PHE A 10 -8.380 -3.303 2.023 1.00 0.00 C ATOM 167 CD1 PHE A 10 -7.731 -3.837 3.142 1.00 0.00 C ATOM 168 CD2 PHE A 10 -8.396 -4.015 0.817 1.00 0.00 C ATOM 169 CE1 PHE A 10 -7.099 -5.083 3.057 1.00 0.00 C ATOM 170 CE2 PHE A 10 -7.764 -5.262 0.731 1.00 0.00 C ATOM 171 CZ PHE A 10 -7.116 -5.796 1.851 1.00 0.00 C ATOM 0 H PHE A 10 -9.796 0.219 1.482 1.00 0.00 H new ATOM 0 HA PHE A 10 -7.614 -0.700 3.145 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -9.692 -1.922 2.999 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -9.725 -1.828 1.250 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.718 -3.287 4.072 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.896 -3.602 -0.047 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.598 -5.495 3.921 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.777 -5.811 -0.199 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.629 -6.758 1.785 1.00 0.00 H new ATOM 181 N TRP A 11 -7.193 -0.915 -0.125 1.00 0.00 N ATOM 182 CA TRP A 11 -6.175 -1.115 -1.199 1.00 0.00 C ATOM 183 C TRP A 11 -4.992 -0.164 -1.020 1.00 0.00 C ATOM 184 O TRP A 11 -3.873 -0.622 -0.949 1.00 0.00 O ATOM 185 CB TRP A 11 -6.845 -0.811 -2.545 1.00 0.00 C ATOM 186 CG TRP A 11 -6.545 -1.860 -3.569 1.00 0.00 C ATOM 187 CD1 TRP A 11 -7.381 -2.141 -4.589 1.00 0.00 C ATOM 188 CD2 TRP A 11 -5.397 -2.752 -3.722 1.00 0.00 C ATOM 189 NE1 TRP A 11 -6.835 -3.147 -5.358 1.00 0.00 N ATOM 190 CE2 TRP A 11 -5.613 -3.559 -4.866 1.00 0.00 C ATOM 191 CE3 TRP A 11 -4.206 -2.949 -2.999 1.00 0.00 C ATOM 192 CZ2 TRP A 11 -4.683 -4.519 -5.273 1.00 0.00 C ATOM 193 CZ3 TRP A 11 -3.271 -3.910 -3.403 1.00 0.00 C ATOM 194 CH2 TRP A 11 -3.507 -4.695 -4.537 1.00 0.00 C ATOM 0 H TRP A 11 -8.124 -0.687 -0.474 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.805 -2.139 -1.155 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -7.924 -0.739 -2.405 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -6.505 0.159 -2.909 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -8.328 -1.655 -4.774 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -7.280 -3.539 -6.188 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -4.010 -2.351 -2.121 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -4.871 -5.121 -6.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -2.362 -4.046 -2.836 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -2.783 -5.435 -4.843 1.00 0.00 H new ATOM 205 N ALA A 12 -5.218 1.128 -0.950 1.00 0.00 N ATOM 206 CA ALA A 12 -4.083 2.091 -0.779 1.00 0.00 C ATOM 207 C ALA A 12 -3.232 1.725 0.446 1.00 0.00 C ATOM 208 O ALA A 12 -2.022 1.811 0.390 1.00 0.00 O ATOM 209 CB ALA A 12 -4.685 3.491 -0.627 1.00 0.00 C ATOM 0 H ALA A 12 -6.142 1.557 -1.004 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.423 2.054 -1.645 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.884 4.220 -0.500 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.262 3.738 -1.518 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.338 3.514 0.246 1.00 0.00 H new ATOM 215 N LYS A 13 -3.853 1.314 1.529 1.00 0.00 N ATOM 216 CA LYS A 13 -3.098 0.926 2.763 1.00 0.00 C ATOM 217 C LYS A 13 -2.271 -0.336 2.469 1.00 0.00 C ATOM 218 O LYS A 13 -1.130 -0.431 2.880 1.00 0.00 O ATOM 219 CB LYS A 13 -4.168 0.662 3.831 1.00 0.00 C ATOM 220 CG LYS A 13 -3.511 0.263 5.156 1.00 0.00 C ATOM 221 CD LYS A 13 -4.366 0.740 6.335 1.00 0.00 C ATOM 222 CE LYS A 13 -3.759 2.005 6.956 1.00 0.00 C ATOM 223 NZ LYS A 13 -2.653 1.552 7.853 1.00 0.00 N ATOM 0 H LYS A 13 -4.866 1.230 1.609 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.402 1.696 3.098 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.777 1.555 3.974 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.838 -0.130 3.496 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.390 -0.819 5.199 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.514 0.698 5.221 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.382 0.944 5.997 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.432 -0.047 7.087 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.381 2.673 6.182 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.511 2.560 7.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.208 2.379 8.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.037 0.926 8.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.943 1.036 7.295 1.00 0.00 H new ATOM 237 N HIS A 14 -2.849 -1.280 1.762 1.00 0.00 N ATOM 238 CA HIS A 14 -2.150 -2.553 1.401 1.00 0.00 C ATOM 239 C HIS A 14 -1.067 -2.245 0.355 1.00 0.00 C ATOM 240 O HIS A 14 0.057 -2.695 0.477 1.00 0.00 O ATOM 241 CB HIS A 14 -3.240 -3.464 0.817 1.00 0.00 C ATOM 242 CG HIS A 14 -2.878 -4.910 1.013 1.00 0.00 C ATOM 243 ND1 HIS A 14 -3.527 -5.716 1.935 1.00 0.00 N ATOM 244 CD2 HIS A 14 -1.936 -5.709 0.412 1.00 0.00 C ATOM 245 CE1 HIS A 14 -2.974 -6.940 1.863 1.00 0.00 C ATOM 246 NE2 HIS A 14 -2.000 -6.992 0.951 1.00 0.00 N ATOM 0 H HIS A 14 -3.805 -1.217 1.411 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.660 -3.028 2.251 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -4.195 -3.253 1.299 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.366 -3.255 -0.245 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.251 -5.391 -0.360 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -3.281 -7.779 2.470 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -1.426 -7.798 0.702 1.00 0.00 H new ATOM 254 N MET A 15 -1.412 -1.479 -0.657 1.00 0.00 N ATOM 255 CA MET A 15 -0.447 -1.103 -1.738 1.00 0.00 C ATOM 256 C MET A 15 0.706 -0.297 -1.130 1.00 0.00 C ATOM 257 O MET A 15 1.852 -0.615 -1.385 1.00 0.00 O ATOM 258 CB MET A 15 -1.222 -0.271 -2.772 1.00 0.00 C ATOM 259 CG MET A 15 -1.146 -0.920 -4.157 1.00 0.00 C ATOM 260 SD MET A 15 0.576 -1.247 -4.616 1.00 0.00 S ATOM 261 CE MET A 15 0.317 -2.910 -5.283 1.00 0.00 C ATOM 0 H MET A 15 -2.347 -1.090 -0.779 1.00 0.00 H new ATOM 0 HA MET A 15 -0.020 -1.983 -2.219 1.00 0.00 H new ATOM 0 HB2 MET A 15 -2.264 -0.179 -2.465 1.00 0.00 H new ATOM 0 HB3 MET A 15 -0.812 0.738 -2.815 1.00 0.00 H new ATOM 0 HG2 MET A 15 -1.712 -1.852 -4.159 1.00 0.00 H new ATOM 0 HG3 MET A 15 -1.607 -0.266 -4.897 1.00 0.00 H new ATOM 0 HE1 MET A 15 1.267 -3.314 -5.632 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.087 -3.556 -4.503 1.00 0.00 H new ATOM 0 HE3 MET A 15 -0.385 -2.863 -6.115 1.00 0.00 H new ATOM 271 N TRP A 16 0.424 0.716 -0.334 1.00 0.00 N ATOM 272 CA TRP A 16 1.518 1.525 0.293 1.00 0.00 C ATOM 273 C TRP A 16 2.406 0.616 1.151 1.00 0.00 C ATOM 274 O TRP A 16 3.584 0.883 1.282 1.00 0.00 O ATOM 275 CB TRP A 16 0.874 2.641 1.127 1.00 0.00 C ATOM 276 CG TRP A 16 1.745 3.860 1.105 1.00 0.00 C ATOM 277 CD1 TRP A 16 2.085 4.597 2.186 1.00 0.00 C ATOM 278 CD2 TRP A 16 2.393 4.498 -0.035 1.00 0.00 C ATOM 279 NE1 TRP A 16 2.898 5.642 1.786 1.00 0.00 N ATOM 280 CE2 TRP A 16 3.118 5.624 0.424 1.00 0.00 C ATOM 281 CE3 TRP A 16 2.418 4.206 -1.406 1.00 0.00 C ATOM 282 CZ2 TRP A 16 3.844 6.432 -0.456 1.00 0.00 C ATOM 283 CZ3 TRP A 16 3.144 5.013 -2.293 1.00 0.00 C ATOM 284 CH2 TRP A 16 3.856 6.123 -1.821 1.00 0.00 C ATOM 0 H TRP A 16 -0.521 1.015 -0.094 1.00 0.00 H new ATOM 0 HA TRP A 16 2.153 1.977 -0.469 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.112 2.881 0.730 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.731 2.304 2.154 1.00 0.00 H new ATOM 0 HD1 TRP A 16 1.772 4.401 3.201 1.00 0.00 H new ATOM 0 HE1 TRP A 16 3.287 6.340 2.420 1.00 0.00 H new ATOM 0 HE3 TRP A 16 1.873 3.352 -1.782 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 4.391 7.287 -0.086 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.154 4.777 -3.347 1.00 0.00 H new ATOM 0 HH2 TRP A 16 4.414 6.740 -2.510 1.00 0.00 H new ATOM 295 N ASN A 17 1.866 -0.445 1.713 1.00 0.00 N ATOM 296 CA ASN A 17 2.684 -1.381 2.545 1.00 0.00 C ATOM 297 C ASN A 17 3.703 -2.050 1.611 1.00 0.00 C ATOM 298 O ASN A 17 4.863 -2.174 1.957 1.00 0.00 O ATOM 299 CB ASN A 17 1.705 -2.402 3.132 1.00 0.00 C ATOM 300 CG ASN A 17 2.386 -3.188 4.252 1.00 0.00 C ATOM 301 OD1 ASN A 17 2.973 -4.223 4.014 1.00 0.00 O ATOM 302 ND2 ASN A 17 2.332 -2.743 5.478 1.00 0.00 N ATOM 0 H ASN A 17 0.882 -0.701 1.627 1.00 0.00 H new ATOM 0 HA ASN A 17 3.225 -0.888 3.353 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.822 -1.893 3.518 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.365 -3.083 2.352 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.782 -3.265 6.230 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.840 -1.874 5.684 1.00 0.00 H new ATOM 309 N PHE A 18 3.265 -2.454 0.435 1.00 0.00 N ATOM 310 CA PHE A 18 4.172 -3.100 -0.568 1.00 0.00 C ATOM 311 C PHE A 18 5.273 -2.082 -0.913 1.00 0.00 C ATOM 312 O PHE A 18 6.431 -2.431 -1.039 1.00 0.00 O ATOM 313 CB PHE A 18 3.294 -3.393 -1.793 1.00 0.00 C ATOM 314 CG PHE A 18 4.029 -4.271 -2.781 1.00 0.00 C ATOM 315 CD1 PHE A 18 4.116 -5.651 -2.566 1.00 0.00 C ATOM 316 CD2 PHE A 18 4.621 -3.702 -3.917 1.00 0.00 C ATOM 317 CE1 PHE A 18 4.794 -6.463 -3.482 1.00 0.00 C ATOM 318 CE2 PHE A 18 5.299 -4.516 -4.834 1.00 0.00 C ATOM 319 CZ PHE A 18 5.386 -5.896 -4.616 1.00 0.00 C ATOM 0 H PHE A 18 2.297 -2.359 0.126 1.00 0.00 H new ATOM 0 HA PHE A 18 4.641 -4.016 -0.210 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.373 -3.884 -1.478 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.008 -2.457 -2.273 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.659 -6.090 -1.692 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.555 -2.637 -4.085 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.860 -7.528 -3.314 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.755 -4.078 -5.710 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.910 -6.523 -5.323 1.00 0.00 H new ATOM 329 N ILE A 19 4.896 -0.829 -1.051 1.00 0.00 N ATOM 330 CA ILE A 19 5.865 0.265 -1.373 1.00 0.00 C ATOM 331 C ILE A 19 6.767 0.510 -0.151 1.00 0.00 C ATOM 332 O ILE A 19 7.950 0.729 -0.321 1.00 0.00 O ATOM 333 CB ILE A 19 4.985 1.471 -1.755 1.00 0.00 C ATOM 334 CG1 ILE A 19 4.563 1.315 -3.222 1.00 0.00 C ATOM 335 CG2 ILE A 19 5.713 2.809 -1.570 1.00 0.00 C ATOM 336 CD1 ILE A 19 3.054 1.520 -3.370 1.00 0.00 C ATOM 0 H ILE A 19 3.931 -0.515 -0.950 1.00 0.00 H new ATOM 0 HA ILE A 19 6.546 0.038 -2.193 1.00 0.00 H new ATOM 0 HB ILE A 19 4.118 1.485 -1.094 1.00 0.00 H new ATOM 0 HG12 ILE A 19 5.096 2.038 -3.839 1.00 0.00 H new ATOM 0 HG13 ILE A 19 4.838 0.324 -3.582 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.050 3.626 -1.853 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.005 2.923 -0.526 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.603 2.829 -2.200 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.772 1.406 -4.417 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.526 0.780 -2.769 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.788 2.521 -3.030 1.00 0.00 H new ATOM 348 N SER A 20 6.228 0.467 1.052 1.00 0.00 N ATOM 349 CA SER A 20 7.042 0.686 2.294 1.00 0.00 C ATOM 350 C SER A 20 8.178 -0.346 2.365 1.00 0.00 C ATOM 351 O SER A 20 9.297 0.004 2.696 1.00 0.00 O ATOM 352 CB SER A 20 6.073 0.526 3.472 1.00 0.00 C ATOM 353 OG SER A 20 6.662 1.054 4.655 1.00 0.00 O ATOM 0 H SER A 20 5.239 0.286 1.225 1.00 0.00 H new ATOM 0 HA SER A 20 7.507 1.672 2.308 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.138 1.043 3.258 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.830 -0.527 3.614 1.00 0.00 H new ATOM 0 HG SER A 20 6.039 0.951 5.405 1.00 0.00 H new ATOM 359 N GLY A 21 7.906 -1.594 2.049 1.00 0.00 N ATOM 360 CA GLY A 21 8.958 -2.657 2.081 1.00 0.00 C ATOM 361 C GLY A 21 10.005 -2.348 1.004 1.00 0.00 C ATOM 362 O GLY A 21 11.191 -2.368 1.278 1.00 0.00 O ATOM 0 H GLY A 21 6.983 -1.922 1.766 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.427 -2.694 3.064 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.512 -3.635 1.904 1.00 0.00 H new ATOM 366 N ILE A 22 9.566 -2.055 -0.203 1.00 0.00 N ATOM 367 CA ILE A 22 10.512 -1.728 -1.320 1.00 0.00 C ATOM 368 C ILE A 22 11.291 -0.452 -0.958 1.00 0.00 C ATOM 369 O ILE A 22 12.478 -0.390 -1.205 1.00 0.00 O ATOM 370 CB ILE A 22 9.671 -1.544 -2.596 1.00 0.00 C ATOM 371 CG1 ILE A 22 9.089 -2.897 -3.033 1.00 0.00 C ATOM 372 CG2 ILE A 22 10.541 -0.991 -3.734 1.00 0.00 C ATOM 373 CD1 ILE A 22 8.032 -2.700 -4.125 1.00 0.00 C ATOM 0 H ILE A 22 8.580 -2.029 -0.462 1.00 0.00 H new ATOM 0 HA ILE A 22 11.240 -2.522 -1.484 1.00 0.00 H new ATOM 0 HB ILE A 22 8.866 -0.842 -2.380 1.00 0.00 H new ATOM 0 HG12 ILE A 22 9.887 -3.540 -3.403 1.00 0.00 H new ATOM 0 HG13 ILE A 22 8.645 -3.402 -2.176 1.00 0.00 H new ATOM 0 HG21 ILE A 22 9.932 -0.866 -4.630 1.00 0.00 H new ATOM 0 HG22 ILE A 22 10.955 -0.027 -3.440 1.00 0.00 H new ATOM 0 HG23 ILE A 22 11.354 -1.687 -3.942 1.00 0.00 H new ATOM 0 HD11 ILE A 22 7.631 -3.669 -4.422 1.00 0.00 H new ATOM 0 HD12 ILE A 22 7.225 -2.075 -3.742 1.00 0.00 H new ATOM 0 HD13 ILE A 22 8.487 -2.215 -4.989 1.00 0.00 H new ATOM 385 N GLN A 23 10.639 0.535 -0.378 1.00 0.00 N ATOM 386 CA GLN A 23 11.320 1.812 0.018 1.00 0.00 C ATOM 387 C GLN A 23 12.493 1.521 0.965 1.00 0.00 C ATOM 388 O GLN A 23 13.522 2.163 0.878 1.00 0.00 O ATOM 389 CB GLN A 23 10.257 2.684 0.699 1.00 0.00 C ATOM 390 CG GLN A 23 10.618 4.170 0.584 1.00 0.00 C ATOM 391 CD GLN A 23 9.691 4.866 -0.421 1.00 0.00 C ATOM 392 OE1 GLN A 23 8.486 4.850 -0.267 1.00 0.00 O ATOM 393 NE2 GLN A 23 10.196 5.482 -1.454 1.00 0.00 N ATOM 0 H GLN A 23 9.643 0.506 -0.159 1.00 0.00 H new ATOM 0 HA GLN A 23 11.736 2.326 -0.849 1.00 0.00 H new ATOM 0 HB2 GLN A 23 9.284 2.505 0.241 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.170 2.406 1.749 1.00 0.00 H new ATOM 0 HG2 GLN A 23 10.533 4.649 1.560 1.00 0.00 H new ATOM 0 HG3 GLN A 23 11.655 4.276 0.266 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.206 5.501 -1.593 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.581 5.944 -2.123 1.00 0.00 H new ATOM 402 N TYR A 24 12.334 0.560 1.843 1.00 0.00 N ATOM 403 CA TYR A 24 13.418 0.188 2.802 1.00 0.00 C ATOM 404 C TYR A 24 14.547 -0.448 1.980 1.00 0.00 C ATOM 405 O TYR A 24 15.685 -0.033 2.086 1.00 0.00 O ATOM 406 CB TYR A 24 12.791 -0.795 3.805 1.00 0.00 C ATOM 407 CG TYR A 24 13.857 -1.543 4.576 1.00 0.00 C ATOM 408 CD1 TYR A 24 14.654 -0.871 5.511 1.00 0.00 C ATOM 409 CD2 TYR A 24 14.048 -2.912 4.352 1.00 0.00 C ATOM 410 CE1 TYR A 24 15.639 -1.567 6.220 1.00 0.00 C ATOM 411 CE2 TYR A 24 15.032 -3.607 5.060 1.00 0.00 C ATOM 412 CZ TYR A 24 15.828 -2.936 5.994 1.00 0.00 C ATOM 413 OH TYR A 24 16.797 -3.628 6.690 1.00 0.00 O ATOM 0 H TYR A 24 11.481 0.008 1.936 1.00 0.00 H new ATOM 0 HA TYR A 24 13.835 1.031 3.353 1.00 0.00 H new ATOM 0 HB2 TYR A 24 12.150 -0.251 4.499 1.00 0.00 H new ATOM 0 HB3 TYR A 24 12.156 -1.505 3.275 1.00 0.00 H new ATOM 0 HD1 TYR A 24 14.508 0.185 5.685 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.434 -3.431 3.631 1.00 0.00 H new ATOM 0 HE1 TYR A 24 16.253 -1.049 6.941 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.178 -4.663 4.886 1.00 0.00 H new ATOM 0 HH TYR A 24 16.792 -4.568 6.411 1.00 0.00 H new ATOM 423 N LEU A 25 14.224 -1.433 1.167 1.00 0.00 N ATOM 424 CA LEU A 25 15.243 -2.120 0.307 1.00 0.00 C ATOM 425 C LEU A 25 15.914 -1.095 -0.615 1.00 0.00 C ATOM 426 O LEU A 25 17.112 -1.149 -0.810 1.00 0.00 O ATOM 427 CB LEU A 25 14.490 -3.182 -0.505 1.00 0.00 C ATOM 428 CG LEU A 25 14.639 -4.557 0.154 1.00 0.00 C ATOM 429 CD1 LEU A 25 13.520 -4.768 1.178 1.00 0.00 C ATOM 430 CD2 LEU A 25 14.555 -5.652 -0.914 1.00 0.00 C ATOM 0 H LEU A 25 13.276 -1.795 1.063 1.00 0.00 H new ATOM 0 HA LEU A 25 16.028 -2.585 0.904 1.00 0.00 H new ATOM 0 HB2 LEU A 25 13.435 -2.917 -0.575 1.00 0.00 H new ATOM 0 HB3 LEU A 25 14.878 -3.215 -1.523 1.00 0.00 H new ATOM 0 HG LEU A 25 15.605 -4.606 0.656 1.00 0.00 H new ATOM 0 HD11 LEU A 25 13.632 -5.748 1.643 1.00 0.00 H new ATOM 0 HD12 LEU A 25 13.577 -3.994 1.944 1.00 0.00 H new ATOM 0 HD13 LEU A 25 12.553 -4.712 0.677 1.00 0.00 H new ATOM 0 HD21 LEU A 25 14.661 -6.629 -0.443 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.590 -5.595 -1.418 1.00 0.00 H new ATOM 0 HD23 LEU A 25 15.354 -5.512 -1.642 1.00 0.00 H new ATOM 442 N ALA A 26 15.156 -0.171 -1.162 1.00 0.00 N ATOM 443 CA ALA A 26 15.724 0.881 -2.065 1.00 0.00 C ATOM 444 C ALA A 26 16.806 1.679 -1.317 1.00 0.00 C ATOM 445 O ALA A 26 17.775 2.102 -1.919 1.00 0.00 O ATOM 446 CB ALA A 26 14.550 1.788 -2.450 1.00 0.00 C ATOM 0 H ALA A 26 14.149 -0.102 -1.017 1.00 0.00 H new ATOM 0 HA ALA A 26 16.191 0.449 -2.950 1.00 0.00 H new ATOM 0 HB1 ALA A 26 14.903 2.579 -3.112 1.00 0.00 H new ATOM 0 HB2 ALA A 26 13.788 1.200 -2.962 1.00 0.00 H new ATOM 0 HB3 ALA A 26 14.122 2.231 -1.551 1.00 0.00 H new ATOM 452 N GLY A 27 16.651 1.876 -0.024 1.00 0.00 N ATOM 453 CA GLY A 27 17.649 2.631 0.792 1.00 0.00 C ATOM 454 C GLY A 27 18.911 1.797 1.067 1.00 0.00 C ATOM 455 O GLY A 27 19.951 2.376 1.315 1.00 0.00 O ATOM 0 H GLY A 27 15.851 1.533 0.508 1.00 0.00 H new ATOM 0 HA2 GLY A 27 17.926 3.548 0.271 1.00 0.00 H new ATOM 0 HA3 GLY A 27 17.196 2.927 1.738 1.00 0.00 H new ATOM 459 N LEU A 28 18.847 0.479 1.029 1.00 0.00 N ATOM 460 CA LEU A 28 20.065 -0.360 1.292 1.00 0.00 C ATOM 461 C LEU A 28 20.646 -1.019 0.026 1.00 0.00 C ATOM 462 O LEU A 28 21.484 -1.898 0.126 1.00 0.00 O ATOM 463 CB LEU A 28 19.657 -1.393 2.352 1.00 0.00 C ATOM 464 CG LEU A 28 18.593 -2.383 1.850 1.00 0.00 C ATOM 465 CD1 LEU A 28 19.224 -3.742 1.530 1.00 0.00 C ATOM 466 CD2 LEU A 28 17.533 -2.577 2.936 1.00 0.00 C ATOM 0 H LEU A 28 17.999 -0.050 0.826 1.00 0.00 H new ATOM 0 HA LEU A 28 20.879 0.271 1.648 1.00 0.00 H new ATOM 0 HB2 LEU A 28 20.540 -1.948 2.669 1.00 0.00 H new ATOM 0 HB3 LEU A 28 19.275 -0.872 3.230 1.00 0.00 H new ATOM 0 HG LEU A 28 18.143 -1.978 0.944 1.00 0.00 H new ATOM 0 HD11 LEU A 28 18.453 -4.427 1.177 1.00 0.00 H new ATOM 0 HD12 LEU A 28 19.982 -3.618 0.756 1.00 0.00 H new ATOM 0 HD13 LEU A 28 19.687 -4.149 2.429 1.00 0.00 H new ATOM 0 HD21 LEU A 28 16.776 -3.278 2.585 1.00 0.00 H new ATOM 0 HD22 LEU A 28 18.003 -2.972 3.837 1.00 0.00 H new ATOM 0 HD23 LEU A 28 17.064 -1.619 3.161 1.00 0.00 H new ATOM 478 N SER A 29 20.224 -0.610 -1.149 1.00 0.00 N ATOM 479 CA SER A 29 20.751 -1.204 -2.424 1.00 0.00 C ATOM 480 C SER A 29 22.199 -0.756 -2.683 1.00 0.00 C ATOM 481 O SER A 29 23.000 -1.529 -3.177 1.00 0.00 O ATOM 482 CB SER A 29 19.842 -0.710 -3.555 1.00 0.00 C ATOM 483 OG SER A 29 18.613 -1.426 -3.534 1.00 0.00 O ATOM 0 H SER A 29 19.526 0.122 -1.281 1.00 0.00 H new ATOM 0 HA SER A 29 20.753 -2.292 -2.362 1.00 0.00 H new ATOM 0 HB2 SER A 29 19.653 0.358 -3.442 1.00 0.00 H new ATOM 0 HB3 SER A 29 20.336 -0.846 -4.517 1.00 0.00 H new ATOM 0 HG SER A 29 18.182 -1.310 -2.662 1.00 0.00 H new ATOM 489 N THR A 30 22.526 0.473 -2.355 1.00 0.00 N ATOM 490 CA THR A 30 23.908 1.006 -2.565 1.00 0.00 C ATOM 491 C THR A 30 24.591 1.350 -1.229 1.00 0.00 C ATOM 492 O THR A 30 25.804 1.475 -1.238 1.00 0.00 O ATOM 493 CB THR A 30 23.739 2.232 -3.483 1.00 0.00 C ATOM 494 OG1 THR A 30 25.006 2.660 -3.970 1.00 0.00 O ATOM 495 CG2 THR A 30 23.051 3.404 -2.770 1.00 0.00 C ATOM 496 OXT THR A 30 23.911 1.485 -0.220 1.00 0.00 O ATOM 0 H THR A 30 21.877 1.142 -1.941 1.00 0.00 H new ATOM 0 HA THR A 30 24.565 0.268 -3.025 1.00 0.00 H new ATOM 0 HB THR A 30 23.102 1.922 -4.312 1.00 0.00 H new ATOM 0 HG1 THR A 30 24.886 3.438 -4.553 1.00 0.00 H new ATOM 0 HG21 THR A 30 22.955 4.243 -3.459 1.00 0.00 H new ATOM 0 HG22 THR A 30 22.061 3.095 -2.435 1.00 0.00 H new ATOM 0 HG23 THR A 30 23.647 3.707 -1.909 1.00 0.00 H new TER 504 THR A 30