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 K(o=0,f=-0.52) USER MOD Single : A 1 GLN N :NH3+ 172:sc= -0.63 (180deg=-0.744) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= 0.356 K(o=0.36,f=-4.4!) USER MOD Single : A 5 GLN : amide:sc= -0.615 K(o=-0.61,f=-5!) USER MOD Single : A 6 LYS NZ :NH3+ -165:sc= -1.13 (180deg=-1.24) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc=-0.00045 X(o=-0.00045,f=-0.4) 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= -0.078 K(o=-0.078,f=-0.93) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -18.560 -1.967 -2.208 1.00 0.00 N ATOM 2 CA GLN A 1 -19.243 -3.222 -2.663 1.00 0.00 C ATOM 3 C GLN A 1 -18.709 -3.687 -4.028 1.00 0.00 C ATOM 4 O GLN A 1 -17.947 -2.983 -4.665 1.00 0.00 O ATOM 5 CB GLN A 1 -20.736 -2.890 -2.790 1.00 0.00 C ATOM 6 CG GLN A 1 -21.417 -2.893 -1.417 1.00 0.00 C ATOM 7 CD GLN A 1 -21.953 -1.492 -1.115 1.00 0.00 C ATOM 8 OE1 GLN A 1 -21.212 -0.639 -0.668 1.00 0.00 O ATOM 9 NE2 GLN A 1 -23.208 -1.209 -1.339 1.00 0.00 N ATOM 0 H1 GLN A 1 -19.032 -1.604 -1.355 1.00 0.00 H new ATOM 0 H2 GLN A 1 -17.564 -2.173 -1.991 1.00 0.00 H new ATOM 0 H3 GLN A 1 -18.609 -1.252 -2.962 1.00 0.00 H new ATOM 0 HA GLN A 1 -19.061 -4.025 -1.949 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -20.857 -1.913 -3.258 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -21.220 -3.617 -3.442 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -22.232 -3.617 -1.404 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -20.708 -3.197 -0.647 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -23.833 -1.923 -1.714 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -23.564 -0.274 -1.139 1.00 0.00 H new ATOM 20 N THR A 2 -19.120 -4.861 -4.465 1.00 0.00 N ATOM 21 CA THR A 2 -18.699 -5.452 -5.778 1.00 0.00 C ATOM 22 C THR A 2 -17.167 -5.542 -5.889 1.00 0.00 C ATOM 23 O THR A 2 -16.578 -6.464 -5.357 1.00 0.00 O ATOM 24 CB THR A 2 -19.383 -4.578 -6.849 1.00 0.00 C ATOM 25 OG1 THR A 2 -20.750 -4.377 -6.502 1.00 0.00 O ATOM 26 CG2 THR A 2 -19.295 -5.257 -8.219 1.00 0.00 C ATOM 0 H THR A 2 -19.759 -5.456 -3.938 1.00 0.00 H new ATOM 0 HA THR A 2 -19.011 -6.489 -5.903 1.00 0.00 H new ATOM 0 HB THR A 2 -18.875 -3.615 -6.897 1.00 0.00 H new ATOM 0 HG1 THR A 2 -21.182 -3.820 -7.183 1.00 0.00 H new ATOM 0 HG21 THR A 2 -19.781 -4.631 -8.967 1.00 0.00 H new ATOM 0 HG22 THR A 2 -18.248 -5.398 -8.489 1.00 0.00 H new ATOM 0 HG23 THR A 2 -19.793 -6.226 -8.178 1.00 0.00 H new ATOM 34 N ASN A 3 -16.533 -4.609 -6.555 1.00 0.00 N ATOM 35 CA ASN A 3 -15.043 -4.596 -6.715 1.00 0.00 C ATOM 36 C ASN A 3 -14.413 -3.634 -5.703 1.00 0.00 C ATOM 37 O ASN A 3 -13.274 -3.819 -5.318 1.00 0.00 O ATOM 38 CB ASN A 3 -14.749 -4.163 -8.162 1.00 0.00 C ATOM 39 CG ASN A 3 -15.138 -2.694 -8.399 1.00 0.00 C ATOM 40 OD1 ASN A 3 -16.248 -2.293 -8.102 1.00 0.00 O ATOM 41 ND2 ASN A 3 -14.276 -1.863 -8.924 1.00 0.00 N ATOM 0 H ASN A 3 -17.004 -3.827 -7.011 1.00 0.00 H new ATOM 0 HA ASN A 3 -14.615 -5.580 -6.526 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -13.689 -4.299 -8.376 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -15.298 -4.802 -8.853 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -14.537 -0.889 -9.081 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -13.343 -2.188 -9.177 1.00 0.00 H new ATOM 48 N TRP A 4 -15.146 -2.632 -5.282 1.00 0.00 N ATOM 49 CA TRP A 4 -14.642 -1.632 -4.290 1.00 0.00 C ATOM 50 C TRP A 4 -14.216 -2.385 -3.033 1.00 0.00 C ATOM 51 O TRP A 4 -13.131 -2.155 -2.553 1.00 0.00 O ATOM 52 CB TRP A 4 -15.800 -0.679 -3.987 1.00 0.00 C ATOM 53 CG TRP A 4 -16.228 0.060 -5.219 1.00 0.00 C ATOM 54 CD1 TRP A 4 -17.516 0.307 -5.543 1.00 0.00 C ATOM 55 CD2 TRP A 4 -15.419 0.641 -6.290 1.00 0.00 C ATOM 56 NE1 TRP A 4 -17.556 1.000 -6.736 1.00 0.00 N ATOM 57 CE2 TRP A 4 -16.292 1.231 -7.237 1.00 0.00 C ATOM 58 CE3 TRP A 4 -14.037 0.717 -6.535 1.00 0.00 C ATOM 59 CZ2 TRP A 4 -15.808 1.871 -8.382 1.00 0.00 C ATOM 60 CZ3 TRP A 4 -13.547 1.357 -7.680 1.00 0.00 C ATOM 61 CH2 TRP A 4 -14.428 1.933 -8.603 1.00 0.00 C ATOM 0 H TRP A 4 -16.102 -2.462 -5.595 1.00 0.00 H new ATOM 0 HA TRP A 4 -13.789 -1.067 -4.666 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -16.643 -1.242 -3.586 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -15.498 0.033 -3.219 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -18.376 0.010 -4.962 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -18.416 1.304 -7.192 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -13.345 0.277 -5.832 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -16.493 2.314 -9.090 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -12.482 1.407 -7.852 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -14.043 2.424 -9.484 1.00 0.00 H new ATOM 72 N GLN A 5 -15.053 -3.265 -2.532 1.00 0.00 N ATOM 73 CA GLN A 5 -14.710 -4.065 -1.306 1.00 0.00 C ATOM 74 C GLN A 5 -13.297 -4.659 -1.454 1.00 0.00 C ATOM 75 O GLN A 5 -12.475 -4.543 -0.560 1.00 0.00 O ATOM 76 CB GLN A 5 -15.750 -5.192 -1.152 1.00 0.00 C ATOM 77 CG GLN A 5 -16.021 -5.955 -2.457 1.00 0.00 C ATOM 78 CD GLN A 5 -17.313 -6.770 -2.358 1.00 0.00 C ATOM 79 OE1 GLN A 5 -18.367 -6.241 -2.064 1.00 0.00 O ATOM 80 NE2 GLN A 5 -17.284 -8.053 -2.597 1.00 0.00 N ATOM 0 H GLN A 5 -15.972 -3.467 -2.925 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.726 -3.428 -0.422 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -15.404 -5.895 -0.394 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -16.685 -4.766 -0.788 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -16.094 -5.251 -3.286 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -15.184 -6.618 -2.675 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -16.404 -8.506 -2.844 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -18.141 -8.603 -2.536 1.00 0.00 H new ATOM 89 N LYS A 6 -13.021 -5.275 -2.585 1.00 0.00 N ATOM 90 CA LYS A 6 -11.673 -5.877 -2.840 1.00 0.00 C ATOM 91 C LYS A 6 -10.629 -4.757 -2.993 1.00 0.00 C ATOM 92 O LYS A 6 -9.517 -4.895 -2.514 1.00 0.00 O ATOM 93 CB LYS A 6 -11.805 -6.687 -4.139 1.00 0.00 C ATOM 94 CG LYS A 6 -10.502 -7.441 -4.440 1.00 0.00 C ATOM 95 CD LYS A 6 -9.810 -6.828 -5.664 1.00 0.00 C ATOM 96 CE LYS A 6 -8.383 -7.377 -5.807 1.00 0.00 C ATOM 97 NZ LYS A 6 -7.493 -6.484 -5.006 1.00 0.00 N ATOM 0 H LYS A 6 -13.685 -5.386 -3.351 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.347 -6.516 -2.019 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.629 -7.395 -4.050 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -12.045 -6.020 -4.967 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.838 -7.396 -3.576 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.716 -8.494 -4.623 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.384 -7.052 -6.563 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.780 -5.743 -5.567 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.326 -8.404 -5.446 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.077 -7.390 -6.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.502 -6.655 -5.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.736 -5.491 -5.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.621 -6.684 -3.993 1.00 0.00 H new ATOM 111 N LEU A 7 -10.988 -3.672 -3.648 1.00 0.00 N ATOM 112 CA LEU A 7 -10.060 -2.515 -3.859 1.00 0.00 C ATOM 113 C LEU A 7 -9.745 -1.824 -2.525 1.00 0.00 C ATOM 114 O LEU A 7 -8.626 -1.401 -2.335 1.00 0.00 O ATOM 115 CB LEU A 7 -10.796 -1.564 -4.811 1.00 0.00 C ATOM 116 CG LEU A 7 -9.906 -0.384 -5.223 1.00 0.00 C ATOM 117 CD1 LEU A 7 -9.894 -0.247 -6.747 1.00 0.00 C ATOM 118 CD2 LEU A 7 -10.455 0.910 -4.612 1.00 0.00 C ATOM 0 H LEU A 7 -11.914 -3.541 -4.055 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.104 -2.833 -4.275 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -11.113 -2.110 -5.700 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.698 -1.190 -4.328 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.892 -0.563 -4.865 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.260 0.593 -7.032 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.504 -1.163 -7.192 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.909 -0.073 -7.105 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.822 1.748 -4.905 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -11.470 1.079 -4.970 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.463 0.824 -3.525 1.00 0.00 H new ATOM 130 N GLU A 8 -10.693 -1.709 -1.622 1.00 0.00 N ATOM 131 CA GLU A 8 -10.448 -1.049 -0.297 1.00 0.00 C ATOM 132 C GLU A 8 -9.434 -1.882 0.499 1.00 0.00 C ATOM 133 O GLU A 8 -8.478 -1.343 1.029 1.00 0.00 O ATOM 134 CB GLU A 8 -11.807 -0.983 0.408 1.00 0.00 C ATOM 135 CG GLU A 8 -12.667 0.113 -0.233 1.00 0.00 C ATOM 136 CD GLU A 8 -14.142 -0.076 0.135 1.00 0.00 C ATOM 137 OE1 GLU A 8 -14.763 -1.001 -0.365 1.00 0.00 O ATOM 138 OE2 GLU A 8 -14.636 0.717 0.918 1.00 0.00 O ATOM 0 H GLU A 8 -11.645 -2.052 -1.751 1.00 0.00 H new ATOM 0 HA GLU A 8 -10.032 -0.047 -0.399 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -12.313 -1.946 0.335 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.668 -0.776 1.469 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -12.326 1.093 0.101 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -12.551 0.087 -1.316 1.00 0.00 H new ATOM 145 N VAL A 9 -9.633 -3.181 0.568 1.00 0.00 N ATOM 146 CA VAL A 9 -8.688 -4.083 1.306 1.00 0.00 C ATOM 147 C VAL A 9 -7.335 -3.987 0.581 1.00 0.00 C ATOM 148 O VAL A 9 -6.294 -3.892 1.205 1.00 0.00 O ATOM 149 CB VAL A 9 -9.286 -5.498 1.227 1.00 0.00 C ATOM 150 CG1 VAL A 9 -8.323 -6.530 1.826 1.00 0.00 C ATOM 151 CG2 VAL A 9 -10.609 -5.551 1.999 1.00 0.00 C ATOM 0 H VAL A 9 -10.423 -3.660 0.137 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.545 -3.818 2.354 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.457 -5.734 0.177 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.767 -7.523 1.759 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.383 -6.514 1.274 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.133 -6.287 2.871 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.026 -6.556 1.938 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.431 -5.295 3.043 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.312 -4.840 1.565 1.00 0.00 H new ATOM 161 N PHE A 10 -7.374 -3.995 -0.734 1.00 0.00 N ATOM 162 CA PHE A 10 -6.141 -3.890 -1.573 1.00 0.00 C ATOM 163 C PHE A 10 -5.473 -2.538 -1.286 1.00 0.00 C ATOM 164 O PHE A 10 -4.271 -2.480 -1.132 1.00 0.00 O ATOM 165 CB PHE A 10 -6.631 -3.938 -3.030 1.00 0.00 C ATOM 166 CG PHE A 10 -5.587 -3.386 -3.977 1.00 0.00 C ATOM 167 CD1 PHE A 10 -4.482 -4.165 -4.335 1.00 0.00 C ATOM 168 CD2 PHE A 10 -5.729 -2.090 -4.492 1.00 0.00 C ATOM 169 CE1 PHE A 10 -3.517 -3.651 -5.207 1.00 0.00 C ATOM 170 CE2 PHE A 10 -4.762 -1.576 -5.364 1.00 0.00 C ATOM 171 CZ PHE A 10 -3.657 -2.356 -5.722 1.00 0.00 C ATOM 0 H PHE A 10 -8.237 -4.072 -1.272 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.421 -4.683 -1.370 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.866 -4.967 -3.304 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -7.553 -3.364 -3.126 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.374 -5.164 -3.938 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.583 -1.489 -4.216 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.664 -4.253 -5.483 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.869 -0.577 -5.760 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.912 -1.959 -6.396 1.00 0.00 H new ATOM 181 N TRP A 11 -6.260 -1.487 -1.231 1.00 0.00 N ATOM 182 CA TRP A 11 -5.765 -0.101 -0.971 1.00 0.00 C ATOM 183 C TRP A 11 -4.876 -0.022 0.268 1.00 0.00 C ATOM 184 O TRP A 11 -3.821 0.571 0.182 1.00 0.00 O ATOM 185 CB TRP A 11 -6.993 0.797 -0.780 1.00 0.00 C ATOM 186 CG TRP A 11 -6.806 2.080 -1.521 1.00 0.00 C ATOM 187 CD1 TRP A 11 -6.577 2.174 -2.848 1.00 0.00 C ATOM 188 CD2 TRP A 11 -6.827 3.443 -1.009 1.00 0.00 C ATOM 189 NE1 TRP A 11 -6.459 3.506 -3.191 1.00 0.00 N ATOM 190 CE2 TRP A 11 -6.605 4.329 -2.093 1.00 0.00 C ATOM 191 CE3 TRP A 11 -7.016 3.991 0.271 1.00 0.00 C ATOM 192 CZ2 TRP A 11 -6.572 5.714 -1.907 1.00 0.00 C ATOM 193 CZ3 TRP A 11 -6.983 5.380 0.459 1.00 0.00 C ATOM 194 CH2 TRP A 11 -6.762 6.240 -0.625 1.00 0.00 C ATOM 0 H TRP A 11 -7.270 -1.541 -1.362 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.155 0.220 -1.816 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -7.887 0.287 -1.139 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -7.145 0.998 0.280 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -6.499 1.341 -3.531 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -6.285 3.840 -4.139 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -7.188 3.339 1.115 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -6.401 6.372 -2.746 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -7.129 5.790 1.447 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -6.738 7.309 -0.471 1.00 0.00 H new ATOM 205 N ALA A 12 -5.275 -0.590 1.384 1.00 0.00 N ATOM 206 CA ALA A 12 -4.414 -0.519 2.606 1.00 0.00 C ATOM 207 C ALA A 12 -3.061 -1.176 2.310 1.00 0.00 C ATOM 208 O ALA A 12 -2.034 -0.614 2.638 1.00 0.00 O ATOM 209 CB ALA A 12 -5.141 -1.255 3.735 1.00 0.00 C ATOM 0 H ALA A 12 -6.153 -1.096 1.499 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.233 0.515 2.900 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.536 -1.220 4.641 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.102 -0.776 3.922 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.303 -2.294 3.447 1.00 0.00 H new ATOM 215 N LYS A 13 -3.065 -2.337 1.690 1.00 0.00 N ATOM 216 CA LYS A 13 -1.788 -3.040 1.349 1.00 0.00 C ATOM 217 C LYS A 13 -1.039 -2.200 0.304 1.00 0.00 C ATOM 218 O LYS A 13 0.159 -2.023 0.413 1.00 0.00 O ATOM 219 CB LYS A 13 -2.172 -4.414 0.785 1.00 0.00 C ATOM 220 CG LYS A 13 -2.194 -5.449 1.914 1.00 0.00 C ATOM 221 CD LYS A 13 -2.085 -6.863 1.333 1.00 0.00 C ATOM 222 CE LYS A 13 -2.264 -7.911 2.440 1.00 0.00 C ATOM 223 NZ LYS A 13 -3.733 -8.143 2.574 1.00 0.00 N ATOM 0 H LYS A 13 -3.911 -2.830 1.404 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.138 -3.168 2.215 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.151 -4.361 0.308 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.459 -4.715 0.017 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.369 -5.266 2.602 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.116 -5.353 2.488 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.842 -7.006 0.562 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.114 -6.993 0.854 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.747 -8.836 2.185 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.840 -7.558 3.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.906 -8.850 3.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.204 -7.251 2.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.114 -8.490 1.670 1.00 0.00 H new ATOM 237 N HIS A 14 -1.744 -1.686 -0.681 1.00 0.00 N ATOM 238 CA HIS A 14 -1.120 -0.840 -1.748 1.00 0.00 C ATOM 239 C HIS A 14 -0.475 0.385 -1.079 1.00 0.00 C ATOM 240 O HIS A 14 0.669 0.704 -1.345 1.00 0.00 O ATOM 241 CB HIS A 14 -2.274 -0.437 -2.677 1.00 0.00 C ATOM 242 CG HIS A 14 -1.736 0.143 -3.954 1.00 0.00 C ATOM 243 ND1 HIS A 14 -1.002 -0.615 -4.850 1.00 0.00 N ATOM 244 CD2 HIS A 14 -1.814 1.401 -4.499 1.00 0.00 C ATOM 245 CE1 HIS A 14 -0.669 0.183 -5.878 1.00 0.00 C ATOM 246 NE2 HIS A 14 -1.138 1.423 -5.717 1.00 0.00 N ATOM 0 H HIS A 14 -2.749 -1.823 -0.790 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.342 -1.354 -2.312 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.894 -1.306 -2.897 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.913 0.292 -2.179 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.321 2.243 -4.052 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.092 -0.139 -6.732 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -1.026 2.215 -6.349 1.00 0.00 H new ATOM 254 N MET A 15 -1.209 1.047 -0.210 1.00 0.00 N ATOM 255 CA MET A 15 -0.684 2.247 0.515 1.00 0.00 C ATOM 256 C MET A 15 0.473 1.795 1.415 1.00 0.00 C ATOM 257 O MET A 15 1.504 2.439 1.440 1.00 0.00 O ATOM 258 CB MET A 15 -1.848 2.813 1.341 1.00 0.00 C ATOM 259 CG MET A 15 -1.773 4.342 1.378 1.00 0.00 C ATOM 260 SD MET A 15 -2.168 5.017 -0.255 1.00 0.00 S ATOM 261 CE MET A 15 -1.278 6.583 -0.082 1.00 0.00 C ATOM 0 H MET A 15 -2.169 0.798 0.029 1.00 0.00 H new ATOM 0 HA MET A 15 -0.310 3.015 -0.161 1.00 0.00 H new ATOM 0 HB2 MET A 15 -2.798 2.498 0.909 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.812 2.415 2.355 1.00 0.00 H new ATOM 0 HG2 MET A 15 -2.470 4.731 2.120 1.00 0.00 H new ATOM 0 HG3 MET A 15 -0.775 4.659 1.681 1.00 0.00 H new ATOM 0 HE1 MET A 15 -1.391 7.168 -0.995 1.00 0.00 H new ATOM 0 HE2 MET A 15 -1.685 7.142 0.760 1.00 0.00 H new ATOM 0 HE3 MET A 15 -0.221 6.383 0.092 1.00 0.00 H new ATOM 271 N TRP A 16 0.319 0.700 2.133 1.00 0.00 N ATOM 272 CA TRP A 16 1.417 0.201 3.018 1.00 0.00 C ATOM 273 C TRP A 16 2.635 -0.153 2.158 1.00 0.00 C ATOM 274 O TRP A 16 3.748 -0.005 2.619 1.00 0.00 O ATOM 275 CB TRP A 16 0.895 -1.018 3.789 1.00 0.00 C ATOM 276 CG TRP A 16 1.464 -1.033 5.175 1.00 0.00 C ATOM 277 CD1 TRP A 16 1.951 -2.131 5.794 1.00 0.00 C ATOM 278 CD2 TRP A 16 1.614 0.066 6.124 1.00 0.00 C ATOM 279 NE1 TRP A 16 2.391 -1.782 7.058 1.00 0.00 N ATOM 280 CE2 TRP A 16 2.205 -0.438 7.309 1.00 0.00 C ATOM 281 CE3 TRP A 16 1.300 1.433 6.071 1.00 0.00 C ATOM 282 CZ2 TRP A 16 2.472 0.392 8.402 1.00 0.00 C ATOM 283 CZ3 TRP A 16 1.565 2.269 7.164 1.00 0.00 C ATOM 284 CH2 TRP A 16 2.150 1.751 8.327 1.00 0.00 C ATOM 0 H TRP A 16 -0.528 0.131 2.140 1.00 0.00 H new ATOM 0 HA TRP A 16 1.725 0.963 3.734 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.194 -0.990 3.835 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.169 -1.934 3.265 1.00 0.00 H new ATOM 0 HD1 TRP A 16 1.990 -3.123 5.369 1.00 0.00 H new ATOM 0 HE1 TRP A 16 2.802 -2.437 7.723 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.850 1.844 5.180 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 2.923 -0.013 9.296 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 1.317 3.319 7.110 1.00 0.00 H new ATOM 0 HH2 TRP A 16 2.352 2.401 9.165 1.00 0.00 H new ATOM 295 N ASN A 17 2.440 -0.595 0.932 1.00 0.00 N ATOM 296 CA ASN A 17 3.594 -0.935 0.044 1.00 0.00 C ATOM 297 C ASN A 17 4.380 0.361 -0.199 1.00 0.00 C ATOM 298 O ASN A 17 5.596 0.353 -0.173 1.00 0.00 O ATOM 299 CB ASN A 17 3.009 -1.483 -1.262 1.00 0.00 C ATOM 300 CG ASN A 17 4.115 -2.165 -2.068 1.00 0.00 C ATOM 301 OD1 ASN A 17 4.309 -3.356 -1.947 1.00 0.00 O ATOM 302 ND2 ASN A 17 4.856 -1.470 -2.889 1.00 0.00 N ATOM 0 H ASN A 17 1.522 -0.734 0.510 1.00 0.00 H new ATOM 0 HA ASN A 17 4.262 -1.679 0.478 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.211 -2.193 -1.046 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.567 -0.674 -1.843 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.593 -1.929 -3.424 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.698 -0.468 -2.995 1.00 0.00 H new ATOM 309 N PHE A 18 3.680 1.459 -0.411 1.00 0.00 N ATOM 310 CA PHE A 18 4.335 2.786 -0.635 1.00 0.00 C ATOM 311 C PHE A 18 5.116 3.117 0.650 1.00 0.00 C ATOM 312 O PHE A 18 6.234 3.596 0.602 1.00 0.00 O ATOM 313 CB PHE A 18 3.183 3.777 -0.862 1.00 0.00 C ATOM 314 CG PHE A 18 3.712 5.102 -1.361 1.00 0.00 C ATOM 315 CD1 PHE A 18 3.894 5.312 -2.734 1.00 0.00 C ATOM 316 CD2 PHE A 18 4.020 6.122 -0.452 1.00 0.00 C ATOM 317 CE1 PHE A 18 4.382 6.540 -3.197 1.00 0.00 C ATOM 318 CE2 PHE A 18 4.508 7.350 -0.916 1.00 0.00 C ATOM 319 CZ PHE A 18 4.690 7.559 -2.288 1.00 0.00 C ATOM 0 H PHE A 18 2.661 1.485 -0.438 1.00 0.00 H new ATOM 0 HA PHE A 18 5.022 2.813 -1.480 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.479 3.365 -1.585 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.635 3.925 0.068 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.658 4.526 -3.436 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.881 5.962 0.607 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.521 6.701 -4.256 1.00 0.00 H new ATOM 0 HE2 PHE A 18 4.744 8.136 -0.215 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.068 8.506 -2.645 1.00 0.00 H new ATOM 329 N ILE A 19 4.518 2.840 1.790 1.00 0.00 N ATOM 330 CA ILE A 19 5.164 3.093 3.115 1.00 0.00 C ATOM 331 C ILE A 19 6.348 2.122 3.273 1.00 0.00 C ATOM 332 O ILE A 19 7.367 2.508 3.809 1.00 0.00 O ATOM 333 CB ILE A 19 4.056 2.859 4.160 1.00 0.00 C ATOM 334 CG1 ILE A 19 3.066 4.036 4.142 1.00 0.00 C ATOM 335 CG2 ILE A 19 4.621 2.668 5.575 1.00 0.00 C ATOM 336 CD1 ILE A 19 3.725 5.349 4.585 1.00 0.00 C ATOM 0 H ILE A 19 3.583 2.438 1.853 1.00 0.00 H new ATOM 0 HA ILE A 19 5.568 4.099 3.226 1.00 0.00 H new ATOM 0 HB ILE A 19 3.540 1.937 3.891 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.662 4.154 3.137 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.225 3.813 4.799 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.801 2.507 6.275 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.285 1.804 5.588 1.00 0.00 H new ATOM 0 HG23 ILE A 19 5.178 3.558 5.868 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.989 6.153 4.557 1.00 0.00 H new ATOM 0 HD12 ILE A 19 4.106 5.241 5.601 1.00 0.00 H new ATOM 0 HD13 ILE A 19 4.549 5.588 3.912 1.00 0.00 H new ATOM 348 N SER A 20 6.224 0.893 2.812 1.00 0.00 N ATOM 349 CA SER A 20 7.332 -0.111 2.920 1.00 0.00 C ATOM 350 C SER A 20 8.577 0.390 2.176 1.00 0.00 C ATOM 351 O SER A 20 9.684 0.206 2.646 1.00 0.00 O ATOM 352 CB SER A 20 6.821 -1.419 2.309 1.00 0.00 C ATOM 353 OG SER A 20 7.463 -2.510 2.958 1.00 0.00 O ATOM 0 H SER A 20 5.382 0.540 2.357 1.00 0.00 H new ATOM 0 HA SER A 20 7.617 -0.266 3.961 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.740 -1.493 2.426 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.028 -1.442 1.239 1.00 0.00 H new ATOM 0 HG SER A 20 7.142 -3.353 2.576 1.00 0.00 H new ATOM 359 N GLY A 21 8.413 1.027 1.038 1.00 0.00 N ATOM 360 CA GLY A 21 9.587 1.554 0.276 1.00 0.00 C ATOM 361 C GLY A 21 10.190 2.703 1.096 1.00 0.00 C ATOM 362 O GLY A 21 11.395 2.806 1.232 1.00 0.00 O ATOM 0 H GLY A 21 7.507 1.204 0.603 1.00 0.00 H new ATOM 0 HA2 GLY A 21 10.325 0.768 0.117 1.00 0.00 H new ATOM 0 HA3 GLY A 21 9.279 1.906 -0.708 1.00 0.00 H new ATOM 366 N ILE A 22 9.348 3.553 1.644 1.00 0.00 N ATOM 367 CA ILE A 22 9.818 4.708 2.474 1.00 0.00 C ATOM 368 C ILE A 22 10.447 4.175 3.770 1.00 0.00 C ATOM 369 O ILE A 22 11.514 4.620 4.147 1.00 0.00 O ATOM 370 CB ILE A 22 8.577 5.575 2.754 1.00 0.00 C ATOM 371 CG1 ILE A 22 8.095 6.252 1.461 1.00 0.00 C ATOM 372 CG2 ILE A 22 8.870 6.652 3.808 1.00 0.00 C ATOM 373 CD1 ILE A 22 9.158 7.193 0.879 1.00 0.00 C ATOM 0 H ILE A 22 8.335 3.491 1.547 1.00 0.00 H new ATOM 0 HA ILE A 22 10.579 5.303 1.969 1.00 0.00 H new ATOM 0 HB ILE A 22 7.798 4.915 3.137 1.00 0.00 H new ATOM 0 HG12 ILE A 22 7.842 5.490 0.724 1.00 0.00 H new ATOM 0 HG13 ILE A 22 7.184 6.814 1.663 1.00 0.00 H new ATOM 0 HG21 ILE A 22 7.972 7.245 3.981 1.00 0.00 H new ATOM 0 HG22 ILE A 22 9.175 6.176 4.740 1.00 0.00 H new ATOM 0 HG23 ILE A 22 9.671 7.301 3.453 1.00 0.00 H new ATOM 0 HD11 ILE A 22 8.778 7.651 -0.034 1.00 0.00 H new ATOM 0 HD12 ILE A 22 9.392 7.971 1.605 1.00 0.00 H new ATOM 0 HD13 ILE A 22 10.061 6.626 0.652 1.00 0.00 H new ATOM 385 N GLN A 23 9.805 3.239 4.436 1.00 0.00 N ATOM 386 CA GLN A 23 10.348 2.661 5.707 1.00 0.00 C ATOM 387 C GLN A 23 11.718 2.001 5.492 1.00 0.00 C ATOM 388 O GLN A 23 12.522 1.971 6.404 1.00 0.00 O ATOM 389 CB GLN A 23 9.279 1.703 6.267 1.00 0.00 C ATOM 390 CG GLN A 23 9.393 0.280 5.705 1.00 0.00 C ATOM 391 CD GLN A 23 10.125 -0.629 6.694 1.00 0.00 C ATOM 392 OE1 GLN A 23 11.311 -0.857 6.564 1.00 0.00 O ATOM 393 NE2 GLN A 23 9.468 -1.166 7.685 1.00 0.00 N ATOM 0 H GLN A 23 8.910 2.846 4.144 1.00 0.00 H new ATOM 0 HA GLN A 23 10.541 3.443 6.441 1.00 0.00 H new ATOM 0 HB2 GLN A 23 9.365 1.666 7.353 1.00 0.00 H new ATOM 0 HB3 GLN A 23 8.289 2.099 6.039 1.00 0.00 H new ATOM 0 HG2 GLN A 23 8.399 -0.118 5.503 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.928 0.299 4.755 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.472 -0.977 7.798 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.950 -1.774 8.347 1.00 0.00 H new ATOM 402 N TYR A 24 11.981 1.492 4.311 1.00 0.00 N ATOM 403 CA TYR A 24 13.295 0.840 4.012 1.00 0.00 C ATOM 404 C TYR A 24 14.386 1.910 4.148 1.00 0.00 C ATOM 405 O TYR A 24 15.392 1.691 4.794 1.00 0.00 O ATOM 406 CB TYR A 24 13.199 0.311 2.574 1.00 0.00 C ATOM 407 CG TYR A 24 14.403 -0.543 2.243 1.00 0.00 C ATOM 408 CD1 TYR A 24 14.428 -1.895 2.609 1.00 0.00 C ATOM 409 CD2 TYR A 24 15.493 0.018 1.567 1.00 0.00 C ATOM 410 CE1 TYR A 24 15.543 -2.683 2.298 1.00 0.00 C ATOM 411 CE2 TYR A 24 16.607 -0.770 1.257 1.00 0.00 C ATOM 412 CZ TYR A 24 16.633 -2.122 1.623 1.00 0.00 C ATOM 413 OH TYR A 24 17.730 -2.901 1.315 1.00 0.00 O ATOM 0 H TYR A 24 11.327 1.502 3.528 1.00 0.00 H new ATOM 0 HA TYR A 24 13.534 0.019 4.687 1.00 0.00 H new ATOM 0 HB2 TYR A 24 12.287 -0.274 2.455 1.00 0.00 H new ATOM 0 HB3 TYR A 24 13.135 1.146 1.876 1.00 0.00 H new ATOM 0 HD1 TYR A 24 13.588 -2.329 3.131 1.00 0.00 H new ATOM 0 HD2 TYR A 24 15.474 1.060 1.284 1.00 0.00 H new ATOM 0 HE1 TYR A 24 15.562 -3.725 2.580 1.00 0.00 H new ATOM 0 HE2 TYR A 24 17.447 -0.336 0.735 1.00 0.00 H new ATOM 0 HH TYR A 24 18.396 -2.357 0.845 1.00 0.00 H new ATOM 423 N LEU A 25 14.174 3.060 3.551 1.00 0.00 N ATOM 424 CA LEU A 25 15.177 4.167 3.640 1.00 0.00 C ATOM 425 C LEU A 25 15.062 4.832 5.016 1.00 0.00 C ATOM 426 O LEU A 25 16.066 5.141 5.625 1.00 0.00 O ATOM 427 CB LEU A 25 14.844 5.163 2.527 1.00 0.00 C ATOM 428 CG LEU A 25 15.624 4.817 1.255 1.00 0.00 C ATOM 429 CD1 LEU A 25 14.738 3.989 0.319 1.00 0.00 C ATOM 430 CD2 LEU A 25 16.050 6.107 0.545 1.00 0.00 C ATOM 0 H LEU A 25 13.343 3.279 3.002 1.00 0.00 H new ATOM 0 HA LEU A 25 16.197 3.801 3.522 1.00 0.00 H new ATOM 0 HB2 LEU A 25 13.774 5.145 2.322 1.00 0.00 H new ATOM 0 HB3 LEU A 25 15.090 6.175 2.849 1.00 0.00 H new ATOM 0 HG LEU A 25 16.510 4.241 1.522 1.00 0.00 H new ATOM 0 HD11 LEU A 25 15.294 3.743 -0.586 1.00 0.00 H new ATOM 0 HD12 LEU A 25 14.438 3.069 0.821 1.00 0.00 H new ATOM 0 HD13 LEU A 25 13.851 4.564 0.055 1.00 0.00 H new ATOM 0 HD21 LEU A 25 16.605 5.858 -0.360 1.00 0.00 H new ATOM 0 HD22 LEU A 25 15.165 6.686 0.280 1.00 0.00 H new ATOM 0 HD23 LEU A 25 16.683 6.695 1.209 1.00 0.00 H new ATOM 442 N ALA A 26 13.860 5.046 5.503 1.00 0.00 N ATOM 443 CA ALA A 26 13.669 5.685 6.846 1.00 0.00 C ATOM 444 C ALA A 26 14.338 4.837 7.943 1.00 0.00 C ATOM 445 O ALA A 26 14.904 5.379 8.874 1.00 0.00 O ATOM 446 CB ALA A 26 12.156 5.758 7.071 1.00 0.00 C ATOM 0 H ALA A 26 12.995 4.802 5.021 1.00 0.00 H new ATOM 0 HA ALA A 26 14.123 6.675 6.885 1.00 0.00 H new ATOM 0 HB1 ALA A 26 11.954 6.217 8.039 1.00 0.00 H new ATOM 0 HB2 ALA A 26 11.699 6.357 6.283 1.00 0.00 H new ATOM 0 HB3 ALA A 26 11.736 4.752 7.052 1.00 0.00 H new ATOM 452 N GLY A 27 14.274 3.529 7.832 1.00 0.00 N ATOM 453 CA GLY A 27 14.888 2.612 8.839 1.00 0.00 C ATOM 454 C GLY A 27 16.331 2.226 8.481 1.00 0.00 C ATOM 455 O GLY A 27 17.094 1.923 9.380 1.00 0.00 O ATOM 0 H GLY A 27 13.808 3.050 7.062 1.00 0.00 H new ATOM 0 HA2 GLY A 27 14.876 3.092 9.818 1.00 0.00 H new ATOM 0 HA3 GLY A 27 14.283 1.709 8.920 1.00 0.00 H new ATOM 459 N LEU A 28 16.728 2.224 7.225 1.00 0.00 N ATOM 460 CA LEU A 28 18.136 1.846 6.864 1.00 0.00 C ATOM 461 C LEU A 28 18.903 2.993 6.180 1.00 0.00 C ATOM 462 O LEU A 28 19.842 2.740 5.447 1.00 0.00 O ATOM 463 CB LEU A 28 17.992 0.629 5.938 1.00 0.00 C ATOM 464 CG LEU A 28 18.779 -0.566 6.487 1.00 0.00 C ATOM 465 CD1 LEU A 28 17.900 -1.370 7.449 1.00 0.00 C ATOM 466 CD2 LEU A 28 19.206 -1.465 5.323 1.00 0.00 C ATOM 0 H LEU A 28 16.134 2.469 6.433 1.00 0.00 H new ATOM 0 HA LEU A 28 18.724 1.621 7.754 1.00 0.00 H new ATOM 0 HB2 LEU A 28 16.939 0.363 5.840 1.00 0.00 H new ATOM 0 HB3 LEU A 28 18.352 0.880 4.940 1.00 0.00 H new ATOM 0 HG LEU A 28 19.659 -0.205 7.020 1.00 0.00 H new ATOM 0 HD11 LEU A 28 18.465 -2.218 7.836 1.00 0.00 H new ATOM 0 HD12 LEU A 28 17.590 -0.733 8.277 1.00 0.00 H new ATOM 0 HD13 LEU A 28 17.019 -1.732 6.920 1.00 0.00 H new ATOM 0 HD21 LEU A 28 19.766 -2.317 5.708 1.00 0.00 H new ATOM 0 HD22 LEU A 28 18.321 -1.821 4.795 1.00 0.00 H new ATOM 0 HD23 LEU A 28 19.834 -0.898 4.637 1.00 0.00 H new ATOM 478 N SER A 29 18.521 4.233 6.411 1.00 0.00 N ATOM 479 CA SER A 29 19.195 5.426 5.801 1.00 0.00 C ATOM 480 C SER A 29 19.159 5.382 4.262 1.00 0.00 C ATOM 481 O SER A 29 18.411 4.621 3.672 1.00 0.00 O ATOM 482 CB SER A 29 20.626 5.436 6.355 1.00 0.00 C ATOM 483 OG SER A 29 20.901 6.720 6.902 1.00 0.00 O ATOM 0 H SER A 29 17.739 4.472 7.021 1.00 0.00 H new ATOM 0 HA SER A 29 18.676 6.348 6.062 1.00 0.00 H new ATOM 0 HB2 SER A 29 20.739 4.668 7.121 1.00 0.00 H new ATOM 0 HB3 SER A 29 21.338 5.204 5.563 1.00 0.00 H new ATOM 0 HG SER A 29 21.813 6.735 7.260 1.00 0.00 H new ATOM 489 N THR A 30 19.958 6.193 3.612 1.00 0.00 N ATOM 490 CA THR A 30 19.990 6.219 2.116 1.00 0.00 C ATOM 491 C THR A 30 21.237 5.480 1.610 1.00 0.00 C ATOM 492 O THR A 30 22.328 5.781 2.072 1.00 0.00 O ATOM 493 CB THR A 30 20.010 7.703 1.719 1.00 0.00 C ATOM 494 OG1 THR A 30 18.968 8.400 2.392 1.00 0.00 O ATOM 495 CG2 THR A 30 19.813 7.849 0.208 1.00 0.00 C ATOM 496 OXT THR A 30 21.078 4.617 0.764 1.00 0.00 O ATOM 0 H THR A 30 20.598 6.847 4.061 1.00 0.00 H new ATOM 0 HA THR A 30 19.128 5.718 1.675 1.00 0.00 H new ATOM 0 HB THR A 30 20.975 8.123 2.001 1.00 0.00 H new ATOM 0 HG1 THR A 30 18.988 9.346 2.135 1.00 0.00 H new ATOM 0 HG21 THR A 30 19.829 8.905 -0.061 1.00 0.00 H new ATOM 0 HG22 THR A 30 20.615 7.329 -0.315 1.00 0.00 H new ATOM 0 HG23 THR A 30 18.854 7.417 -0.077 1.00 0.00 H new TER 504 THR A 30