USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=6 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 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ 153:sc= 0.00217 (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= 0.113 X(o=0.11,f=-0.053) 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= -0.131 X(o=-0.13,f=0.0072) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.108 K(o=-0.11,f=-1.9!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.104 X(o=-0.1,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= -0.0403 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 40:sc= 0.0527 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 18.395 -6.708 5.625 1.00 0.00 N ATOM 2 CA GLN A 1 19.503 -6.101 4.823 1.00 0.00 C ATOM 3 C GLN A 1 19.044 -4.805 4.133 1.00 0.00 C ATOM 4 O GLN A 1 17.907 -4.702 3.699 1.00 0.00 O ATOM 5 CB GLN A 1 19.925 -7.150 3.780 1.00 0.00 C ATOM 6 CG GLN A 1 21.282 -7.760 4.158 1.00 0.00 C ATOM 7 CD GLN A 1 21.250 -9.285 3.997 1.00 0.00 C ATOM 8 OE1 GLN A 1 21.599 -9.808 2.957 1.00 0.00 O ATOM 9 NE2 GLN A 1 20.848 -10.037 4.985 1.00 0.00 N ATOM 0 H1 GLN A 1 18.539 -7.736 5.694 1.00 0.00 H new ATOM 0 H2 GLN A 1 18.390 -6.294 6.579 1.00 0.00 H new ATOM 0 H3 GLN A 1 17.485 -6.517 5.160 1.00 0.00 H new ATOM 0 HA GLN A 1 20.339 -5.833 5.469 1.00 0.00 H new ATOM 0 HB2 GLN A 1 19.171 -7.934 3.717 1.00 0.00 H new ATOM 0 HB3 GLN A 1 19.988 -6.688 2.795 1.00 0.00 H new ATOM 0 HG2 GLN A 1 22.065 -7.338 3.528 1.00 0.00 H new ATOM 0 HG3 GLN A 1 21.529 -7.502 5.188 1.00 0.00 H new ATOM 0 HE21 GLN A 1 20.552 -9.610 5.863 1.00 0.00 H new ATOM 0 HE22 GLN A 1 20.829 -11.051 4.879 1.00 0.00 H new ATOM 20 N THR A 2 19.936 -3.840 4.037 1.00 0.00 N ATOM 21 CA THR A 2 19.676 -2.507 3.393 1.00 0.00 C ATOM 22 C THR A 2 18.655 -1.650 4.151 1.00 0.00 C ATOM 23 O THR A 2 18.995 -0.583 4.625 1.00 0.00 O ATOM 24 CB THR A 2 19.235 -2.761 1.939 1.00 0.00 C ATOM 25 OG1 THR A 2 20.046 -3.773 1.353 1.00 0.00 O ATOM 26 CG2 THR A 2 19.347 -1.471 1.119 1.00 0.00 C ATOM 0 H THR A 2 20.885 -3.931 4.400 1.00 0.00 H new ATOM 0 HA THR A 2 20.597 -1.924 3.418 1.00 0.00 H new ATOM 0 HB THR A 2 18.196 -3.091 1.942 1.00 0.00 H new ATOM 0 HG1 THR A 2 19.758 -3.929 0.429 1.00 0.00 H new ATOM 0 HG21 THR A 2 19.033 -1.663 0.093 1.00 0.00 H new ATOM 0 HG22 THR A 2 18.707 -0.705 1.557 1.00 0.00 H new ATOM 0 HG23 THR A 2 20.381 -1.126 1.123 1.00 0.00 H new ATOM 34 N ASN A 3 17.433 -2.117 4.246 1.00 0.00 N ATOM 35 CA ASN A 3 16.295 -1.428 4.937 1.00 0.00 C ATOM 36 C ASN A 3 15.676 -0.378 4.016 1.00 0.00 C ATOM 37 O ASN A 3 14.474 -0.375 3.849 1.00 0.00 O ATOM 38 CB ASN A 3 16.770 -0.829 6.269 1.00 0.00 C ATOM 39 CG ASN A 3 15.584 -0.694 7.229 1.00 0.00 C ATOM 40 OD1 ASN A 3 14.845 0.268 7.164 1.00 0.00 O ATOM 41 ND2 ASN A 3 15.360 -1.618 8.123 1.00 0.00 N ATOM 0 H ASN A 3 17.163 -3.014 3.842 1.00 0.00 H new ATOM 0 HA ASN A 3 15.515 -2.154 5.168 1.00 0.00 H new ATOM 0 HB2 ASN A 3 17.537 -1.465 6.711 1.00 0.00 H new ATOM 0 HB3 ASN A 3 17.224 0.147 6.098 1.00 0.00 H new ATOM 0 HD21 ASN A 3 14.569 -1.529 8.761 1.00 0.00 H new ATOM 0 HD22 ASN A 3 15.976 -2.429 8.184 1.00 0.00 H new ATOM 48 N TRP A 4 16.469 0.483 3.428 1.00 0.00 N ATOM 49 CA TRP A 4 15.933 1.534 2.500 1.00 0.00 C ATOM 50 C TRP A 4 15.239 0.824 1.324 1.00 0.00 C ATOM 51 O TRP A 4 14.154 1.211 0.932 1.00 0.00 O ATOM 52 CB TRP A 4 17.147 2.381 2.077 1.00 0.00 C ATOM 53 CG TRP A 4 16.920 3.026 0.744 1.00 0.00 C ATOM 54 CD1 TRP A 4 17.520 2.645 -0.406 1.00 0.00 C ATOM 55 CD2 TRP A 4 16.045 4.142 0.403 1.00 0.00 C ATOM 56 NE1 TRP A 4 17.074 3.455 -1.431 1.00 0.00 N ATOM 57 CE2 TRP A 4 16.164 4.394 -0.986 1.00 0.00 C ATOM 58 CE3 TRP A 4 15.173 4.949 1.151 1.00 0.00 C ATOM 59 CZ2 TRP A 4 15.440 5.416 -1.608 1.00 0.00 C ATOM 60 CZ3 TRP A 4 14.445 5.974 0.531 1.00 0.00 C ATOM 61 CH2 TRP A 4 14.577 6.208 -0.844 1.00 0.00 C ATOM 0 H TRP A 4 17.481 0.504 3.552 1.00 0.00 H new ATOM 0 HA TRP A 4 15.188 2.190 2.951 1.00 0.00 H new ATOM 0 HB2 TRP A 4 17.338 3.148 2.827 1.00 0.00 H new ATOM 0 HB3 TRP A 4 18.035 1.751 2.033 1.00 0.00 H new ATOM 0 HD1 TRP A 4 18.232 1.839 -0.506 1.00 0.00 H new ATOM 0 HE1 TRP A 4 17.380 3.370 -2.400 1.00 0.00 H new ATOM 0 HE3 TRP A 4 15.062 4.779 2.212 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 15.546 5.592 -2.668 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 13.777 6.588 1.118 1.00 0.00 H new ATOM 0 HH2 TRP A 4 14.012 7.000 -1.314 1.00 0.00 H new ATOM 72 N GLN A 5 15.856 -0.207 0.789 1.00 0.00 N ATOM 73 CA GLN A 5 15.255 -0.976 -0.346 1.00 0.00 C ATOM 74 C GLN A 5 13.939 -1.596 0.145 1.00 0.00 C ATOM 75 O GLN A 5 12.962 -1.635 -0.578 1.00 0.00 O ATOM 76 CB GLN A 5 16.276 -2.056 -0.726 1.00 0.00 C ATOM 77 CG GLN A 5 17.264 -1.491 -1.751 1.00 0.00 C ATOM 78 CD GLN A 5 16.634 -1.514 -3.147 1.00 0.00 C ATOM 79 OE1 GLN A 5 16.717 -2.506 -3.841 1.00 0.00 O ATOM 80 NE2 GLN A 5 15.999 -0.467 -3.600 1.00 0.00 N ATOM 0 H GLN A 5 16.765 -0.551 1.098 1.00 0.00 H new ATOM 0 HA GLN A 5 15.035 -0.355 -1.214 1.00 0.00 H new ATOM 0 HB2 GLN A 5 16.811 -2.394 0.162 1.00 0.00 H new ATOM 0 HB3 GLN A 5 15.764 -2.925 -1.140 1.00 0.00 H new ATOM 0 HG2 GLN A 5 17.537 -0.471 -1.482 1.00 0.00 H new ATOM 0 HG3 GLN A 5 18.182 -2.078 -1.747 1.00 0.00 H new ATOM 0 HE21 GLN A 5 15.923 0.372 -3.025 1.00 0.00 H new ATOM 0 HE22 GLN A 5 15.579 -0.488 -4.529 1.00 0.00 H new ATOM 89 N LYS A 6 13.916 -2.062 1.376 1.00 0.00 N ATOM 90 CA LYS A 6 12.683 -2.672 1.962 1.00 0.00 C ATOM 91 C LYS A 6 11.660 -1.560 2.242 1.00 0.00 C ATOM 92 O LYS A 6 10.475 -1.794 2.097 1.00 0.00 O ATOM 93 CB LYS A 6 13.114 -3.364 3.263 1.00 0.00 C ATOM 94 CG LYS A 6 13.789 -4.707 2.960 1.00 0.00 C ATOM 95 CD LYS A 6 12.746 -5.829 2.952 1.00 0.00 C ATOM 96 CE LYS A 6 13.330 -7.082 2.287 1.00 0.00 C ATOM 97 NZ LYS A 6 12.223 -8.081 2.213 1.00 0.00 N ATOM 0 H LYS A 6 14.717 -2.043 2.007 1.00 0.00 H new ATOM 0 HA LYS A 6 12.218 -3.392 1.288 1.00 0.00 H new ATOM 0 HB2 LYS A 6 13.801 -2.721 3.813 1.00 0.00 H new ATOM 0 HB3 LYS A 6 12.245 -3.523 3.902 1.00 0.00 H new ATOM 0 HG2 LYS A 6 14.292 -4.660 1.994 1.00 0.00 H new ATOM 0 HG3 LYS A 6 14.554 -4.916 3.708 1.00 0.00 H new ATOM 0 HD2 LYS A 6 12.438 -6.058 3.972 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.854 -5.504 2.416 1.00 0.00 H new ATOM 0 HE2 LYS A 6 13.710 -6.851 1.292 1.00 0.00 H new ATOM 0 HE3 LYS A 6 14.167 -7.473 2.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 12.572 -8.953 1.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.884 -8.295 3.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 11.441 -7.692 1.648 1.00 0.00 H new ATOM 111 N LEU A 7 12.109 -0.382 2.629 1.00 0.00 N ATOM 112 CA LEU A 7 11.203 0.776 2.924 1.00 0.00 C ATOM 113 C LEU A 7 10.487 1.227 1.644 1.00 0.00 C ATOM 114 O LEU A 7 9.328 1.589 1.701 1.00 0.00 O ATOM 115 CB LEU A 7 12.105 1.892 3.469 1.00 0.00 C ATOM 116 CG LEU A 7 11.269 3.101 3.910 1.00 0.00 C ATOM 117 CD1 LEU A 7 11.763 3.609 5.267 1.00 0.00 C ATOM 118 CD2 LEU A 7 11.394 4.224 2.874 1.00 0.00 C ATOM 0 H LEU A 7 13.099 -0.173 2.755 1.00 0.00 H new ATOM 0 HA LEU A 7 10.430 0.511 3.645 1.00 0.00 H new ATOM 0 HB2 LEU A 7 12.685 1.518 4.313 1.00 0.00 H new ATOM 0 HB3 LEU A 7 12.818 2.197 2.703 1.00 0.00 H new ATOM 0 HG LEU A 7 10.226 2.797 3.994 1.00 0.00 H new ATOM 0 HD11 LEU A 7 11.165 4.467 5.574 1.00 0.00 H new ATOM 0 HD12 LEU A 7 11.667 2.816 6.009 1.00 0.00 H new ATOM 0 HD13 LEU A 7 12.809 3.906 5.186 1.00 0.00 H new ATOM 0 HD21 LEU A 7 10.799 5.080 3.192 1.00 0.00 H new ATOM 0 HD22 LEU A 7 12.439 4.522 2.784 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.034 3.870 1.908 1.00 0.00 H new ATOM 130 N GLU A 8 11.150 1.203 0.510 1.00 0.00 N ATOM 131 CA GLU A 8 10.503 1.622 -0.776 1.00 0.00 C ATOM 132 C GLU A 8 9.385 0.619 -1.097 1.00 0.00 C ATOM 133 O GLU A 8 8.276 1.006 -1.427 1.00 0.00 O ATOM 134 CB GLU A 8 11.607 1.597 -1.839 1.00 0.00 C ATOM 135 CG GLU A 8 12.569 2.771 -1.624 1.00 0.00 C ATOM 136 CD GLU A 8 13.823 2.576 -2.479 1.00 0.00 C ATOM 137 OE1 GLU A 8 14.634 1.730 -2.138 1.00 0.00 O ATOM 138 OE2 GLU A 8 13.957 3.280 -3.466 1.00 0.00 O ATOM 0 H GLU A 8 12.122 0.908 0.420 1.00 0.00 H new ATOM 0 HA GLU A 8 10.059 2.616 -0.729 1.00 0.00 H new ATOM 0 HB2 GLU A 8 12.153 0.655 -1.786 1.00 0.00 H new ATOM 0 HB3 GLU A 8 11.166 1.655 -2.834 1.00 0.00 H new ATOM 0 HG2 GLU A 8 12.079 3.708 -1.889 1.00 0.00 H new ATOM 0 HG3 GLU A 8 12.843 2.841 -0.571 1.00 0.00 H new ATOM 145 N VAL A 9 9.677 -0.660 -0.982 1.00 0.00 N ATOM 146 CA VAL A 9 8.655 -1.722 -1.253 1.00 0.00 C ATOM 147 C VAL A 9 7.568 -1.583 -0.174 1.00 0.00 C ATOM 148 O VAL A 9 6.390 -1.648 -0.469 1.00 0.00 O ATOM 149 CB VAL A 9 9.388 -3.073 -1.157 1.00 0.00 C ATOM 150 CG1 VAL A 9 8.403 -4.236 -1.318 1.00 0.00 C ATOM 151 CG2 VAL A 9 10.441 -3.185 -2.263 1.00 0.00 C ATOM 0 H VAL A 9 10.593 -1.014 -0.708 1.00 0.00 H new ATOM 0 HA VAL A 9 8.187 -1.641 -2.234 1.00 0.00 H new ATOM 0 HB VAL A 9 9.863 -3.123 -0.177 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.941 -5.181 -1.247 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.650 -4.187 -0.531 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.916 -4.168 -2.291 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.952 -4.145 -2.183 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.956 -3.112 -3.236 1.00 0.00 H new ATOM 0 HG23 VAL A 9 11.166 -2.378 -2.158 1.00 0.00 H new ATOM 161 N PHE A 10 7.980 -1.381 1.060 1.00 0.00 N ATOM 162 CA PHE A 10 7.040 -1.213 2.214 1.00 0.00 C ATOM 163 C PHE A 10 6.115 -0.014 1.952 1.00 0.00 C ATOM 164 O PHE A 10 4.924 -0.109 2.182 1.00 0.00 O ATOM 165 CB PHE A 10 7.944 -0.961 3.434 1.00 0.00 C ATOM 166 CG PHE A 10 7.189 -0.307 4.571 1.00 0.00 C ATOM 167 CD1 PHE A 10 6.256 -1.042 5.311 1.00 0.00 C ATOM 168 CD2 PHE A 10 7.425 1.040 4.879 1.00 0.00 C ATOM 169 CE1 PHE A 10 5.558 -0.432 6.361 1.00 0.00 C ATOM 170 CE2 PHE A 10 6.727 1.648 5.929 1.00 0.00 C ATOM 171 CZ PHE A 10 5.794 0.913 6.670 1.00 0.00 C ATOM 0 H PHE A 10 8.965 -1.324 1.319 1.00 0.00 H new ATOM 0 HA PHE A 10 6.400 -2.082 2.369 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.366 -1.907 3.775 1.00 0.00 H new ATOM 0 HB3 PHE A 10 8.780 -0.326 3.141 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.074 -2.080 5.072 1.00 0.00 H new ATOM 0 HD2 PHE A 10 8.144 1.608 4.307 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.838 -0.999 6.932 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.908 2.686 6.168 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.256 1.383 7.480 1.00 0.00 H new ATOM 181 N TRP A 11 6.662 1.086 1.483 1.00 0.00 N ATOM 182 CA TRP A 11 5.843 2.306 1.198 1.00 0.00 C ATOM 183 C TRP A 11 4.726 1.989 0.202 1.00 0.00 C ATOM 184 O TRP A 11 3.585 2.339 0.441 1.00 0.00 O ATOM 185 CB TRP A 11 6.776 3.370 0.606 1.00 0.00 C ATOM 186 CG TRP A 11 6.564 4.656 1.332 1.00 0.00 C ATOM 187 CD1 TRP A 11 6.859 4.837 2.634 1.00 0.00 C ATOM 188 CD2 TRP A 11 6.027 5.923 0.850 1.00 0.00 C ATOM 189 NE1 TRP A 11 6.546 6.133 2.992 1.00 0.00 N ATOM 190 CE2 TRP A 11 6.030 6.844 1.927 1.00 0.00 C ATOM 191 CE3 TRP A 11 5.546 6.360 -0.396 1.00 0.00 C ATOM 192 CZ2 TRP A 11 5.570 8.154 1.769 1.00 0.00 C ATOM 193 CZ3 TRP A 11 5.084 7.674 -0.558 1.00 0.00 C ATOM 194 CH2 TRP A 11 5.095 8.569 0.520 1.00 0.00 C ATOM 0 H TRP A 11 7.657 1.189 1.284 1.00 0.00 H new ATOM 0 HA TRP A 11 5.381 2.663 2.118 1.00 0.00 H new ATOM 0 HB2 TRP A 11 7.815 3.053 0.696 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.574 3.499 -0.457 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.274 4.088 3.292 1.00 0.00 H new ATOM 0 HE1 TRP A 11 6.679 6.518 3.927 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.532 5.679 -1.234 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.581 8.840 2.603 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.717 7.998 -1.521 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.737 9.579 0.387 1.00 0.00 H new ATOM 205 N ALA A 12 5.053 1.337 -0.889 1.00 0.00 N ATOM 206 CA ALA A 12 4.010 0.995 -1.899 1.00 0.00 C ATOM 207 C ALA A 12 3.023 -0.035 -1.329 1.00 0.00 C ATOM 208 O ALA A 12 1.886 -0.056 -1.746 1.00 0.00 O ATOM 209 CB ALA A 12 4.726 0.438 -3.131 1.00 0.00 C ATOM 0 H ALA A 12 5.997 1.029 -1.120 1.00 0.00 H new ATOM 0 HA ALA A 12 3.433 1.880 -2.166 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.991 0.177 -3.892 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.407 1.191 -3.528 1.00 0.00 H new ATOM 0 HB3 ALA A 12 5.291 -0.451 -2.852 1.00 0.00 H new ATOM 215 N LYS A 13 3.434 -0.868 -0.395 1.00 0.00 N ATOM 216 CA LYS A 13 2.514 -1.888 0.205 1.00 0.00 C ATOM 217 C LYS A 13 1.379 -1.151 0.932 1.00 0.00 C ATOM 218 O LYS A 13 0.220 -1.466 0.734 1.00 0.00 O ATOM 219 CB LYS A 13 3.364 -2.715 1.179 1.00 0.00 C ATOM 220 CG LYS A 13 2.648 -4.027 1.518 1.00 0.00 C ATOM 221 CD LYS A 13 3.082 -4.524 2.900 1.00 0.00 C ATOM 222 CE LYS A 13 4.464 -5.185 2.815 1.00 0.00 C ATOM 223 NZ LYS A 13 5.102 -4.992 4.151 1.00 0.00 N ATOM 0 H LYS A 13 4.382 -0.882 -0.020 1.00 0.00 H new ATOM 0 HA LYS A 13 2.062 -2.543 -0.540 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.337 -2.926 0.736 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.546 -2.145 2.090 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.569 -3.876 1.500 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.877 -4.780 0.764 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.112 -3.690 3.601 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.353 -5.237 3.284 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.374 -6.245 2.576 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.065 -4.730 2.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.048 -5.424 4.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.186 -3.975 4.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.517 -5.442 4.883 1.00 0.00 H new ATOM 237 N HIS A 14 1.714 -0.175 1.749 1.00 0.00 N ATOM 238 CA HIS A 14 0.675 0.611 2.488 1.00 0.00 C ATOM 239 C HIS A 14 -0.082 1.461 1.456 1.00 0.00 C ATOM 240 O HIS A 14 -1.296 1.530 1.491 1.00 0.00 O ATOM 241 CB HIS A 14 1.422 1.500 3.496 1.00 0.00 C ATOM 242 CG HIS A 14 0.484 2.025 4.557 1.00 0.00 C ATOM 243 ND1 HIS A 14 0.913 2.324 5.842 1.00 0.00 N ATOM 244 CD2 HIS A 14 -0.861 2.313 4.544 1.00 0.00 C ATOM 245 CE1 HIS A 14 -0.150 2.766 6.537 1.00 0.00 C ATOM 246 NE2 HIS A 14 -1.258 2.780 5.794 1.00 0.00 N ATOM 0 H HIS A 14 2.675 0.111 1.935 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.039 -0.020 3.018 1.00 0.00 H new ATOM 0 HB2 HIS A 14 2.224 0.929 3.965 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.889 2.335 2.973 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.512 2.194 3.691 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.111 3.073 7.572 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -2.193 3.070 6.080 1.00 0.00 H new ATOM 254 N MET A 15 0.635 2.090 0.548 1.00 0.00 N ATOM 255 CA MET A 15 0.006 2.941 -0.514 1.00 0.00 C ATOM 256 C MET A 15 -0.965 2.101 -1.355 1.00 0.00 C ATOM 257 O MET A 15 -2.069 2.539 -1.618 1.00 0.00 O ATOM 258 CB MET A 15 1.155 3.480 -1.374 1.00 0.00 C ATOM 259 CG MET A 15 1.639 4.822 -0.821 1.00 0.00 C ATOM 260 SD MET A 15 0.541 6.140 -1.404 1.00 0.00 S ATOM 261 CE MET A 15 0.749 7.277 -0.011 1.00 0.00 C ATOM 0 H MET A 15 1.653 2.046 0.500 1.00 0.00 H new ATOM 0 HA MET A 15 -0.570 3.761 -0.084 1.00 0.00 H new ATOM 0 HB2 MET A 15 1.977 2.765 -1.386 1.00 0.00 H new ATOM 0 HB3 MET A 15 0.823 3.601 -2.405 1.00 0.00 H new ATOM 0 HG2 MET A 15 1.650 4.797 0.269 1.00 0.00 H new ATOM 0 HG3 MET A 15 2.662 5.015 -1.145 1.00 0.00 H new ATOM 0 HE1 MET A 15 0.145 8.169 -0.176 1.00 0.00 H new ATOM 0 HE2 MET A 15 0.429 6.788 0.909 1.00 0.00 H new ATOM 0 HE3 MET A 15 1.798 7.560 0.074 1.00 0.00 H new ATOM 271 N TRP A 16 -0.578 0.912 -1.764 1.00 0.00 N ATOM 272 CA TRP A 16 -1.496 0.055 -2.574 1.00 0.00 C ATOM 273 C TRP A 16 -2.703 -0.321 -1.709 1.00 0.00 C ATOM 274 O TRP A 16 -3.790 -0.455 -2.236 1.00 0.00 O ATOM 275 CB TRP A 16 -0.725 -1.182 -3.051 1.00 0.00 C ATOM 276 CG TRP A 16 -1.268 -1.617 -4.378 1.00 0.00 C ATOM 277 CD1 TRP A 16 -1.575 -2.890 -4.718 1.00 0.00 C ATOM 278 CD2 TRP A 16 -1.576 -0.801 -5.548 1.00 0.00 C ATOM 279 NE1 TRP A 16 -2.050 -2.908 -6.017 1.00 0.00 N ATOM 280 CE2 TRP A 16 -2.071 -1.644 -6.572 1.00 0.00 C ATOM 281 CE3 TRP A 16 -1.474 0.574 -5.811 1.00 0.00 C ATOM 282 CZ2 TRP A 16 -2.451 -1.133 -7.816 1.00 0.00 C ATOM 283 CZ3 TRP A 16 -1.854 1.091 -7.057 1.00 0.00 C ATOM 284 CH2 TRP A 16 -2.342 0.240 -8.057 1.00 0.00 C ATOM 0 H TRP A 16 0.335 0.502 -1.570 1.00 0.00 H new ATOM 0 HA TRP A 16 -1.860 0.585 -3.454 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.337 -0.953 -3.136 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -0.820 -1.988 -2.323 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -1.467 -3.753 -4.078 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -2.348 -3.752 -6.505 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -1.100 1.239 -5.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -2.826 -1.793 -8.585 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -1.770 2.151 -7.247 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -2.634 0.645 -9.015 1.00 0.00 H new ATOM 295 N ASN A 17 -2.529 -0.470 -0.411 1.00 0.00 N ATOM 296 CA ASN A 17 -3.681 -0.814 0.479 1.00 0.00 C ATOM 297 C ASN A 17 -4.683 0.350 0.408 1.00 0.00 C ATOM 298 O ASN A 17 -5.880 0.127 0.408 1.00 0.00 O ATOM 299 CB ASN A 17 -3.122 -0.999 1.898 1.00 0.00 C ATOM 300 CG ASN A 17 -4.050 -1.881 2.743 1.00 0.00 C ATOM 301 OD1 ASN A 17 -5.070 -2.353 2.279 1.00 0.00 O ATOM 302 ND2 ASN A 17 -3.748 -2.135 3.987 1.00 0.00 N ATOM 0 H ASN A 17 -1.634 -0.367 0.067 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.191 -1.730 0.180 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.132 -1.451 1.847 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.004 -0.027 2.376 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.363 -2.720 4.552 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.897 -1.748 4.394 1.00 0.00 H new ATOM 309 N PHE A 18 -4.193 1.573 0.328 1.00 0.00 N ATOM 310 CA PHE A 18 -5.077 2.778 0.230 1.00 0.00 C ATOM 311 C PHE A 18 -5.873 2.633 -1.078 1.00 0.00 C ATOM 312 O PHE A 18 -7.077 2.801 -1.097 1.00 0.00 O ATOM 313 CB PHE A 18 -4.129 3.987 0.184 1.00 0.00 C ATOM 314 CG PHE A 18 -4.910 5.278 0.089 1.00 0.00 C ATOM 315 CD1 PHE A 18 -5.490 5.841 1.232 1.00 0.00 C ATOM 316 CD2 PHE A 18 -5.053 5.909 -1.153 1.00 0.00 C ATOM 317 CE1 PHE A 18 -6.212 7.036 1.131 1.00 0.00 C ATOM 318 CE2 PHE A 18 -5.774 7.103 -1.253 1.00 0.00 C ATOM 319 CZ PHE A 18 -6.354 7.667 -0.110 1.00 0.00 C ATOM 0 H PHE A 18 -3.195 1.785 0.327 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.777 2.892 1.058 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.504 3.999 1.077 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.460 3.898 -0.672 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.381 5.354 2.190 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.606 5.473 -2.034 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.660 7.472 2.012 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -5.883 7.590 -2.211 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.911 8.589 -0.186 1.00 0.00 H new ATOM 329 N ILE A 19 -5.190 2.307 -2.156 1.00 0.00 N ATOM 330 CA ILE A 19 -5.858 2.122 -3.483 1.00 0.00 C ATOM 331 C ILE A 19 -6.805 0.909 -3.410 1.00 0.00 C ATOM 332 O ILE A 19 -7.868 0.956 -3.998 1.00 0.00 O ATOM 333 CB ILE A 19 -4.715 1.956 -4.506 1.00 0.00 C ATOM 334 CG1 ILE A 19 -4.257 3.342 -4.978 1.00 0.00 C ATOM 335 CG2 ILE A 19 -5.151 1.151 -5.737 1.00 0.00 C ATOM 336 CD1 ILE A 19 -2.979 3.761 -4.250 1.00 0.00 C ATOM 0 H ILE A 19 -4.181 2.160 -2.168 1.00 0.00 H new ATOM 0 HA ILE A 19 -6.483 2.965 -3.779 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.909 1.416 -4.010 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.081 3.327 -6.054 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.044 4.074 -4.794 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.313 1.061 -6.428 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.474 0.157 -5.426 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -5.976 1.662 -6.232 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.669 4.746 -4.597 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.167 3.797 -3.177 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.189 3.038 -4.456 1.00 0.00 H new ATOM 348 N SER A 20 -6.447 -0.149 -2.708 1.00 0.00 N ATOM 349 CA SER A 20 -7.335 -1.354 -2.600 1.00 0.00 C ATOM 350 C SER A 20 -8.651 -0.988 -1.903 1.00 0.00 C ATOM 351 O SER A 20 -9.686 -1.484 -2.303 1.00 0.00 O ATOM 352 CB SER A 20 -6.588 -2.421 -1.792 1.00 0.00 C ATOM 353 OG SER A 20 -7.149 -3.704 -2.070 1.00 0.00 O ATOM 0 H SER A 20 -5.566 -0.226 -2.200 1.00 0.00 H new ATOM 0 HA SER A 20 -7.576 -1.731 -3.594 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.529 -2.412 -2.048 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.660 -2.203 -0.726 1.00 0.00 H new ATOM 0 HG SER A 20 -6.672 -4.388 -1.556 1.00 0.00 H new ATOM 359 N GLY A 21 -8.629 -0.141 -0.897 1.00 0.00 N ATOM 360 CA GLY A 21 -9.886 0.261 -0.189 1.00 0.00 C ATOM 361 C GLY A 21 -10.771 1.020 -1.186 1.00 0.00 C ATOM 362 O GLY A 21 -11.955 0.757 -1.288 1.00 0.00 O ATOM 0 H GLY A 21 -7.781 0.293 -0.534 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -10.407 -0.618 0.190 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.654 0.890 0.670 1.00 0.00 H new ATOM 366 N ILE A 22 -10.183 1.941 -1.920 1.00 0.00 N ATOM 367 CA ILE A 22 -10.935 2.741 -2.941 1.00 0.00 C ATOM 368 C ILE A 22 -11.450 1.767 -4.016 1.00 0.00 C ATOM 369 O ILE A 22 -12.618 1.787 -4.352 1.00 0.00 O ATOM 370 CB ILE A 22 -9.929 3.752 -3.528 1.00 0.00 C ATOM 371 CG1 ILE A 22 -9.431 4.735 -2.454 1.00 0.00 C ATOM 372 CG2 ILE A 22 -10.550 4.551 -4.681 1.00 0.00 C ATOM 373 CD1 ILE A 22 -10.585 5.509 -1.805 1.00 0.00 C ATOM 0 H ILE A 22 -9.193 2.175 -1.851 1.00 0.00 H new ATOM 0 HA ILE A 22 -11.790 3.274 -2.526 1.00 0.00 H new ATOM 0 HB ILE A 22 -9.086 3.172 -3.904 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -8.885 4.187 -1.686 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.730 5.438 -2.903 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -9.816 5.255 -5.073 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -10.857 3.868 -5.473 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.419 5.099 -4.317 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -10.188 6.191 -1.053 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -11.116 6.079 -2.568 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -11.273 4.808 -1.332 1.00 0.00 H new ATOM 385 N GLN A 23 -10.577 0.925 -4.530 1.00 0.00 N ATOM 386 CA GLN A 23 -10.947 -0.083 -5.579 1.00 0.00 C ATOM 387 C GLN A 23 -12.037 -1.030 -5.057 1.00 0.00 C ATOM 388 O GLN A 23 -12.966 -1.355 -5.774 1.00 0.00 O ATOM 389 CB GLN A 23 -9.656 -0.844 -5.915 1.00 0.00 C ATOM 390 CG GLN A 23 -9.604 -1.225 -7.400 1.00 0.00 C ATOM 391 CD GLN A 23 -8.484 -0.460 -8.120 1.00 0.00 C ATOM 392 OE1 GLN A 23 -8.730 0.215 -9.099 1.00 0.00 O ATOM 393 NE2 GLN A 23 -7.252 -0.527 -7.691 1.00 0.00 N ATOM 0 H GLN A 23 -9.595 0.896 -4.256 1.00 0.00 H new ATOM 0 HA GLN A 23 -11.356 0.395 -6.469 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.792 -0.228 -5.665 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -9.593 -1.744 -5.304 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -9.440 -2.298 -7.499 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -10.562 -1.004 -7.871 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -7.028 -1.089 -6.870 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -6.514 -0.017 -8.177 1.00 0.00 H new ATOM 402 N TYR A 24 -11.920 -1.453 -3.822 1.00 0.00 N ATOM 403 CA TYR A 24 -12.919 -2.373 -3.188 1.00 0.00 C ATOM 404 C TYR A 24 -14.305 -1.711 -3.230 1.00 0.00 C ATOM 405 O TYR A 24 -15.275 -2.338 -3.614 1.00 0.00 O ATOM 406 CB TYR A 24 -12.436 -2.588 -1.744 1.00 0.00 C ATOM 407 CG TYR A 24 -13.477 -3.330 -0.939 1.00 0.00 C ATOM 408 CD1 TYR A 24 -13.634 -4.711 -1.097 1.00 0.00 C ATOM 409 CD2 TYR A 24 -14.287 -2.630 -0.036 1.00 0.00 C ATOM 410 CE1 TYR A 24 -14.601 -5.393 -0.351 1.00 0.00 C ATOM 411 CE2 TYR A 24 -15.253 -3.311 0.710 1.00 0.00 C ATOM 412 CZ TYR A 24 -15.409 -4.692 0.551 1.00 0.00 C ATOM 413 OH TYR A 24 -16.362 -5.362 1.286 1.00 0.00 O ATOM 0 H TYR A 24 -11.149 -1.191 -3.208 1.00 0.00 H new ATOM 0 HA TYR A 24 -13.002 -3.329 -3.704 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -11.502 -3.150 -1.747 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -12.227 -1.625 -1.278 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -13.009 -5.250 -1.794 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -14.165 -1.564 0.084 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -14.724 -6.459 -0.471 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -15.877 -2.772 1.407 1.00 0.00 H new ATOM 0 HH TYR A 24 -16.835 -4.728 1.864 1.00 0.00 H new ATOM 423 N LEU A 25 -14.382 -0.457 -2.846 1.00 0.00 N ATOM 424 CA LEU A 25 -15.683 0.285 -2.857 1.00 0.00 C ATOM 425 C LEU A 25 -16.182 0.453 -4.300 1.00 0.00 C ATOM 426 O LEU A 25 -17.370 0.367 -4.543 1.00 0.00 O ATOM 427 CB LEU A 25 -15.408 1.647 -2.209 1.00 0.00 C ATOM 428 CG LEU A 25 -15.964 1.666 -0.781 1.00 0.00 C ATOM 429 CD1 LEU A 25 -14.867 1.281 0.213 1.00 0.00 C ATOM 430 CD2 LEU A 25 -16.478 3.068 -0.447 1.00 0.00 C ATOM 0 H LEU A 25 -13.585 0.091 -2.521 1.00 0.00 H new ATOM 0 HA LEU A 25 -16.458 -0.253 -2.311 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -14.336 1.843 -2.194 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -15.868 2.440 -2.799 1.00 0.00 H new ATOM 0 HG LEU A 25 -16.782 0.949 -0.711 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -15.271 1.297 1.225 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -14.503 0.279 -0.017 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -14.044 1.992 0.140 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -16.873 3.078 0.569 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -15.660 3.784 -0.526 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -17.268 3.342 -1.146 1.00 0.00 H new ATOM 442 N ALA A 26 -15.295 0.684 -5.242 1.00 0.00 N ATOM 443 CA ALA A 26 -15.697 0.854 -6.677 1.00 0.00 C ATOM 444 C ALA A 26 -16.455 -0.388 -7.179 1.00 0.00 C ATOM 445 O ALA A 26 -17.368 -0.266 -7.975 1.00 0.00 O ATOM 446 CB ALA A 26 -14.394 1.045 -7.463 1.00 0.00 C ATOM 0 H ALA A 26 -14.292 0.763 -5.073 1.00 0.00 H new ATOM 0 HA ALA A 26 -16.366 1.705 -6.803 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -14.623 1.175 -8.521 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -13.872 1.928 -7.094 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.759 0.168 -7.334 1.00 0.00 H new ATOM 452 N GLY A 27 -16.087 -1.563 -6.719 1.00 0.00 N ATOM 453 CA GLY A 27 -16.767 -2.823 -7.147 1.00 0.00 C ATOM 454 C GLY A 27 -17.903 -3.212 -6.188 1.00 0.00 C ATOM 455 O GLY A 27 -18.857 -3.829 -6.621 1.00 0.00 O ATOM 0 H GLY A 27 -15.328 -1.700 -6.051 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.168 -2.696 -8.153 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -16.038 -3.632 -7.194 1.00 0.00 H new ATOM 459 N LEU A 28 -17.826 -2.875 -4.918 1.00 0.00 N ATOM 460 CA LEU A 28 -18.918 -3.246 -3.959 1.00 0.00 C ATOM 461 C LEU A 28 -19.786 -2.051 -3.528 1.00 0.00 C ATOM 462 O LEU A 28 -20.463 -2.142 -2.521 1.00 0.00 O ATOM 463 CB LEU A 28 -18.199 -3.867 -2.755 1.00 0.00 C ATOM 464 CG LEU A 28 -17.970 -5.364 -2.988 1.00 0.00 C ATOM 465 CD1 LEU A 28 -16.610 -5.591 -3.654 1.00 0.00 C ATOM 466 CD2 LEU A 28 -18.005 -6.092 -1.643 1.00 0.00 C ATOM 0 H LEU A 28 -17.050 -2.357 -4.505 1.00 0.00 H new ATOM 0 HA LEU A 28 -19.620 -3.933 -4.431 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -17.244 -3.366 -2.595 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -18.792 -3.719 -1.852 1.00 0.00 H new ATOM 0 HG LEU A 28 -18.753 -5.750 -3.640 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -16.457 -6.658 -3.815 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -16.583 -5.072 -4.612 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -15.820 -5.205 -3.010 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -17.843 -7.158 -1.802 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -17.221 -5.698 -0.996 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -18.976 -5.939 -1.172 1.00 0.00 H new ATOM 478 N SER A 29 -19.781 -0.956 -4.260 1.00 0.00 N ATOM 479 CA SER A 29 -20.595 0.262 -3.922 1.00 0.00 C ATOM 480 C SER A 29 -20.252 0.824 -2.527 1.00 0.00 C ATOM 481 O SER A 29 -19.202 0.534 -1.979 1.00 0.00 O ATOM 482 CB SER A 29 -22.066 -0.167 -4.034 1.00 0.00 C ATOM 483 OG SER A 29 -22.816 0.891 -4.620 1.00 0.00 O ATOM 0 H SER A 29 -19.225 -0.855 -5.109 1.00 0.00 H new ATOM 0 HA SER A 29 -20.376 1.081 -4.607 1.00 0.00 H new ATOM 0 HB2 SER A 29 -22.150 -1.068 -4.641 1.00 0.00 H new ATOM 0 HB3 SER A 29 -22.463 -0.409 -3.048 1.00 0.00 H new ATOM 0 HG SER A 29 -23.756 0.623 -4.696 1.00 0.00 H new ATOM 489 N THR A 30 -21.120 1.625 -1.948 1.00 0.00 N ATOM 490 CA THR A 30 -20.858 2.212 -0.592 1.00 0.00 C ATOM 491 C THR A 30 -21.316 1.250 0.514 1.00 0.00 C ATOM 492 O THR A 30 -22.425 0.742 0.431 1.00 0.00 O ATOM 493 CB THR A 30 -21.627 3.543 -0.503 1.00 0.00 C ATOM 494 OG1 THR A 30 -22.964 3.408 -0.976 1.00 0.00 O ATOM 495 CG2 THR A 30 -20.912 4.626 -1.315 1.00 0.00 C ATOM 496 OXT THR A 30 -20.543 1.036 1.434 1.00 0.00 O ATOM 0 H THR A 30 -22.010 1.900 -2.364 1.00 0.00 H new ATOM 0 HA THR A 30 -19.790 2.380 -0.454 1.00 0.00 H new ATOM 0 HB THR A 30 -21.659 3.830 0.548 1.00 0.00 H new ATOM 0 HG1 THR A 30 -23.335 2.554 -0.669 1.00 0.00 H new ATOM 0 HG21 THR A 30 -21.467 5.561 -1.243 1.00 0.00 H new ATOM 0 HG22 THR A 30 -19.906 4.770 -0.922 1.00 0.00 H new ATOM 0 HG23 THR A 30 -20.853 4.319 -2.359 1.00 0.00 H new TER 504 THR A 30