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 Set 1.1: A 3 ASN : amide:sc= 0.42 K(o=1.3,f=-4.6!) USER MOD Set 1.2: A 6 LYS NZ :NH3+ 178:sc= 0.875 (180deg=0) USER MOD Single : A 1 GLN : amide:sc= -0.495 X(o=-0.49,f=-0.27) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.169 USER MOD Single : A 5 GLN : amide:sc= -0.144 K(o=-0.14,f=-1.8!) 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=-0.08) 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 76:sc= 0.0739 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.518 USER MOD Single : A 30 THR OG1 : rot 92:sc= 0.014 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -22.641 -2.660 0.269 1.00 0.00 N ATOM 2 CA GLN A 1 -21.206 -2.638 -0.157 1.00 0.00 C ATOM 3 C GLN A 1 -21.055 -1.895 -1.491 1.00 0.00 C ATOM 4 O GLN A 1 -21.777 -2.163 -2.436 1.00 0.00 O ATOM 5 CB GLN A 1 -20.768 -4.103 -0.291 1.00 0.00 C ATOM 6 CG GLN A 1 -19.502 -4.357 0.536 1.00 0.00 C ATOM 7 CD GLN A 1 -19.393 -5.843 0.894 1.00 0.00 C ATOM 8 OE1 GLN A 1 -19.548 -6.210 2.041 1.00 0.00 O ATOM 9 NE2 GLN A 1 -19.131 -6.727 -0.032 1.00 0.00 N ATOM 0 H1 GLN A 1 -22.727 -3.166 1.173 1.00 0.00 H new ATOM 0 H2 GLN A 1 -22.984 -1.685 0.384 1.00 0.00 H new ATOM 0 H3 GLN A 1 -23.210 -3.144 -0.454 1.00 0.00 H new ATOM 0 HA GLN A 1 -20.585 -2.114 0.569 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -21.569 -4.761 0.046 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -20.580 -4.339 -1.338 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -18.622 -4.046 -0.027 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -19.527 -3.757 1.446 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -18.999 -6.429 -0.999 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -19.058 -7.715 0.212 1.00 0.00 H new ATOM 20 N THR A 2 -20.123 -0.971 -1.560 1.00 0.00 N ATOM 21 CA THR A 2 -19.884 -0.183 -2.810 1.00 0.00 C ATOM 22 C THR A 2 -18.375 0.082 -2.944 1.00 0.00 C ATOM 23 O THR A 2 -17.636 -0.849 -3.211 1.00 0.00 O ATOM 24 CB THR A 2 -20.756 1.084 -2.674 1.00 0.00 C ATOM 25 OG1 THR A 2 -22.084 0.747 -2.284 1.00 0.00 O ATOM 26 CG2 THR A 2 -20.807 1.845 -4.002 1.00 0.00 C ATOM 0 H THR A 2 -19.506 -0.727 -0.785 1.00 0.00 H new ATOM 0 HA THR A 2 -20.166 -0.696 -3.729 1.00 0.00 H new ATOM 0 HB THR A 2 -20.305 1.714 -1.907 1.00 0.00 H new ATOM 0 HG1 THR A 2 -22.618 1.564 -2.202 1.00 0.00 H new ATOM 0 HG21 THR A 2 -21.426 2.735 -3.888 1.00 0.00 H new ATOM 0 HG22 THR A 2 -19.798 2.139 -4.292 1.00 0.00 H new ATOM 0 HG23 THR A 2 -21.233 1.203 -4.773 1.00 0.00 H new ATOM 34 N ASN A 3 -17.902 1.294 -2.761 1.00 0.00 N ATOM 35 CA ASN A 3 -16.434 1.565 -2.879 1.00 0.00 C ATOM 36 C ASN A 3 -15.713 1.297 -1.551 1.00 0.00 C ATOM 37 O ASN A 3 -14.524 1.522 -1.459 1.00 0.00 O ATOM 38 CB ASN A 3 -16.263 3.023 -3.328 1.00 0.00 C ATOM 39 CG ASN A 3 -14.872 3.229 -3.947 1.00 0.00 C ATOM 40 OD1 ASN A 3 -14.693 3.056 -5.138 1.00 0.00 O ATOM 41 ND2 ASN A 3 -13.864 3.594 -3.199 1.00 0.00 N ATOM 0 H ASN A 3 -18.472 2.109 -2.534 1.00 0.00 H new ATOM 0 HA ASN A 3 -15.985 0.896 -3.613 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -17.034 3.280 -4.055 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -16.392 3.691 -2.476 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -12.943 3.730 -3.615 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -13.999 3.743 -2.199 1.00 0.00 H new ATOM 48 N TRP A 4 -16.387 0.813 -0.531 1.00 0.00 N ATOM 49 CA TRP A 4 -15.703 0.530 0.768 1.00 0.00 C ATOM 50 C TRP A 4 -14.797 -0.672 0.515 1.00 0.00 C ATOM 51 O TRP A 4 -13.608 -0.568 0.725 1.00 0.00 O ATOM 52 CB TRP A 4 -16.782 0.213 1.810 1.00 0.00 C ATOM 53 CG TRP A 4 -17.644 1.410 2.074 1.00 0.00 C ATOM 54 CD1 TRP A 4 -18.989 1.361 2.196 1.00 0.00 C ATOM 55 CD2 TRP A 4 -17.268 2.811 2.247 1.00 0.00 C ATOM 56 NE1 TRP A 4 -19.467 2.635 2.433 1.00 0.00 N ATOM 57 CE2 TRP A 4 -18.447 3.564 2.474 1.00 0.00 C ATOM 58 CE3 TRP A 4 -16.041 3.497 2.232 1.00 0.00 C ATOM 59 CZ2 TRP A 4 -18.404 4.947 2.677 1.00 0.00 C ATOM 60 CZ3 TRP A 4 -15.995 4.883 2.434 1.00 0.00 C ATOM 61 CH2 TRP A 4 -17.172 5.607 2.656 1.00 0.00 C ATOM 0 H TRP A 4 -17.385 0.602 -0.546 1.00 0.00 H new ATOM 0 HA TRP A 4 -15.112 1.368 1.138 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -17.400 -0.614 1.459 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -16.312 -0.112 2.738 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -19.593 0.469 2.120 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -20.453 2.862 2.562 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -15.125 2.951 2.063 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -19.315 5.501 2.849 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -15.045 5.396 2.418 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -17.128 6.675 2.811 1.00 0.00 H new ATOM 72 N GLN A 5 -15.356 -1.770 0.054 1.00 0.00 N ATOM 73 CA GLN A 5 -14.555 -3.002 -0.252 1.00 0.00 C ATOM 74 C GLN A 5 -13.353 -2.594 -1.123 1.00 0.00 C ATOM 75 O GLN A 5 -12.246 -3.047 -0.897 1.00 0.00 O ATOM 76 CB GLN A 5 -15.494 -3.938 -1.028 1.00 0.00 C ATOM 77 CG GLN A 5 -16.102 -4.994 -0.096 1.00 0.00 C ATOM 78 CD GLN A 5 -15.252 -6.272 -0.064 1.00 0.00 C ATOM 79 OE1 GLN A 5 -14.584 -6.609 -1.023 1.00 0.00 O ATOM 80 NE2 GLN A 5 -15.246 -7.018 1.008 1.00 0.00 N ATOM 0 H GLN A 5 -16.355 -1.865 -0.126 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.179 -3.495 0.644 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -16.289 -3.357 -1.495 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -14.944 -4.429 -1.831 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -16.186 -4.586 0.911 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -17.112 -5.236 -0.428 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -15.801 -6.748 1.820 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -14.686 -7.870 1.033 1.00 0.00 H new ATOM 89 N LYS A 6 -13.580 -1.735 -2.097 1.00 0.00 N ATOM 90 CA LYS A 6 -12.487 -1.255 -3.000 1.00 0.00 C ATOM 91 C LYS A 6 -11.526 -0.355 -2.205 1.00 0.00 C ATOM 92 O LYS A 6 -10.325 -0.526 -2.306 1.00 0.00 O ATOM 93 CB LYS A 6 -13.176 -0.470 -4.122 1.00 0.00 C ATOM 94 CG LYS A 6 -12.224 -0.326 -5.312 1.00 0.00 C ATOM 95 CD LYS A 6 -12.894 0.504 -6.411 1.00 0.00 C ATOM 96 CE LYS A 6 -12.000 1.689 -6.796 1.00 0.00 C ATOM 97 NZ LYS A 6 -12.906 2.716 -7.387 1.00 0.00 N ATOM 0 H LYS A 6 -14.498 -1.341 -2.304 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.900 -2.077 -3.411 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -14.086 -0.984 -4.432 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.473 0.514 -3.761 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.298 0.154 -4.994 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -11.957 -1.310 -5.698 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -13.081 -0.119 -7.285 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -13.862 0.866 -6.065 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.480 2.084 -5.924 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.236 1.385 -7.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.355 3.562 -7.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.357 2.331 -8.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -13.639 2.972 -6.695 1.00 0.00 H new ATOM 111 N LEU A 7 -12.042 0.577 -1.427 1.00 0.00 N ATOM 112 CA LEU A 7 -11.195 1.502 -0.605 1.00 0.00 C ATOM 113 C LEU A 7 -10.382 0.704 0.421 1.00 0.00 C ATOM 114 O LEU A 7 -9.243 1.047 0.655 1.00 0.00 O ATOM 115 CB LEU A 7 -12.145 2.468 0.117 1.00 0.00 C ATOM 116 CG LEU A 7 -11.355 3.583 0.819 1.00 0.00 C ATOM 117 CD1 LEU A 7 -11.873 4.958 0.388 1.00 0.00 C ATOM 118 CD2 LEU A 7 -11.513 3.450 2.337 1.00 0.00 C ATOM 0 H LEU A 7 -13.045 0.736 -1.328 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.495 2.046 -1.239 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -12.841 2.904 -0.599 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -12.741 1.922 0.848 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.305 3.489 0.542 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.303 5.737 0.894 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.759 5.068 -0.690 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.926 5.049 0.653 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.951 4.242 2.832 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.567 3.532 2.602 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.133 2.480 2.659 1.00 0.00 H new ATOM 130 N GLU A 8 -10.939 -0.328 1.016 1.00 0.00 N ATOM 131 CA GLU A 8 -10.191 -1.149 2.023 1.00 0.00 C ATOM 132 C GLU A 8 -9.013 -1.842 1.320 1.00 0.00 C ATOM 133 O GLU A 8 -7.900 -1.809 1.817 1.00 0.00 O ATOM 134 CB GLU A 8 -11.196 -2.154 2.605 1.00 0.00 C ATOM 135 CG GLU A 8 -11.829 -1.586 3.886 1.00 0.00 C ATOM 136 CD GLU A 8 -13.339 -1.369 3.718 1.00 0.00 C ATOM 137 OE1 GLU A 8 -14.069 -2.349 3.692 1.00 0.00 O ATOM 138 OE2 GLU A 8 -13.748 -0.222 3.619 1.00 0.00 O ATOM 0 H GLU A 8 -11.895 -0.639 0.843 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.774 -0.548 2.831 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.973 -2.370 1.871 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.694 -3.096 2.825 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -11.649 -2.269 4.716 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -11.351 -0.640 4.141 1.00 0.00 H new ATOM 145 N VAL A 9 -9.240 -2.447 0.171 1.00 0.00 N ATOM 146 CA VAL A 9 -8.138 -3.129 -0.587 1.00 0.00 C ATOM 147 C VAL A 9 -7.140 -2.030 -0.996 1.00 0.00 C ATOM 148 O VAL A 9 -5.942 -2.186 -0.849 1.00 0.00 O ATOM 149 CB VAL A 9 -8.805 -3.800 -1.802 1.00 0.00 C ATOM 150 CG1 VAL A 9 -7.763 -4.333 -2.792 1.00 0.00 C ATOM 151 CG2 VAL A 9 -9.664 -4.978 -1.336 1.00 0.00 C ATOM 0 H VAL A 9 -10.155 -2.496 -0.277 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.600 -3.887 -0.018 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.416 -3.045 -2.298 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.269 -4.800 -3.637 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.146 -3.509 -3.149 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.132 -5.070 -2.295 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.134 -5.450 -2.199 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.036 -5.706 -0.822 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.435 -4.619 -0.654 1.00 0.00 H new ATOM 161 N PHE A 10 -7.658 -0.926 -1.490 1.00 0.00 N ATOM 162 CA PHE A 10 -6.831 0.244 -1.921 1.00 0.00 C ATOM 163 C PHE A 10 -6.014 0.747 -0.720 1.00 0.00 C ATOM 164 O PHE A 10 -4.844 1.046 -0.862 1.00 0.00 O ATOM 165 CB PHE A 10 -7.848 1.309 -2.368 1.00 0.00 C ATOM 166 CG PHE A 10 -7.221 2.685 -2.408 1.00 0.00 C ATOM 167 CD1 PHE A 10 -6.249 2.988 -3.368 1.00 0.00 C ATOM 168 CD2 PHE A 10 -7.617 3.654 -1.478 1.00 0.00 C ATOM 169 CE1 PHE A 10 -5.671 4.262 -3.400 1.00 0.00 C ATOM 170 CE2 PHE A 10 -7.038 4.929 -1.510 1.00 0.00 C ATOM 171 CZ PHE A 10 -6.066 5.232 -2.471 1.00 0.00 C ATOM 0 H PHE A 10 -8.661 -0.787 -1.615 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.131 0.001 -2.720 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -8.234 1.054 -3.355 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -8.697 1.314 -1.685 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.945 2.239 -4.084 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.367 3.419 -0.738 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.921 4.497 -4.141 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.341 5.678 -0.794 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.620 6.215 -2.496 1.00 0.00 H new ATOM 181 N TRP A 11 -6.633 0.836 0.436 1.00 0.00 N ATOM 182 CA TRP A 11 -5.946 1.314 1.674 1.00 0.00 C ATOM 183 C TRP A 11 -4.706 0.467 1.962 1.00 0.00 C ATOM 184 O TRP A 11 -3.647 1.016 2.192 1.00 0.00 O ATOM 185 CB TRP A 11 -6.943 1.192 2.834 1.00 0.00 C ATOM 186 CG TRP A 11 -6.896 2.432 3.664 1.00 0.00 C ATOM 187 CD1 TRP A 11 -7.208 3.663 3.211 1.00 0.00 C ATOM 188 CD2 TRP A 11 -6.525 2.589 5.064 1.00 0.00 C ATOM 189 NE1 TRP A 11 -7.058 4.572 4.239 1.00 0.00 N ATOM 190 CE2 TRP A 11 -6.639 3.960 5.403 1.00 0.00 C ATOM 191 CE3 TRP A 11 -6.108 1.691 6.061 1.00 0.00 C ATOM 192 CZ2 TRP A 11 -6.347 4.421 6.689 1.00 0.00 C ATOM 193 CZ3 TRP A 11 -5.815 2.150 7.352 1.00 0.00 C ATOM 194 CH2 TRP A 11 -5.934 3.510 7.668 1.00 0.00 C ATOM 0 H TRP A 11 -7.613 0.589 0.572 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.622 2.347 1.548 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -7.950 1.039 2.447 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -6.701 0.323 3.446 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -7.524 3.900 2.206 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -7.235 5.573 4.149 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -6.013 0.640 5.831 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -6.439 5.471 6.926 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -5.495 1.450 8.110 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -5.707 3.855 8.666 1.00 0.00 H new ATOM 205 N ALA A 12 -4.829 -0.840 1.945 1.00 0.00 N ATOM 206 CA ALA A 12 -3.645 -1.710 2.215 1.00 0.00 C ATOM 207 C ALA A 12 -2.674 -1.624 1.029 1.00 0.00 C ATOM 208 O ALA A 12 -1.478 -1.628 1.234 1.00 0.00 O ATOM 209 CB ALA A 12 -4.159 -3.139 2.403 1.00 0.00 C ATOM 0 H ALA A 12 -5.698 -1.339 1.756 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.110 -1.392 3.110 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.319 -3.804 2.603 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.853 -3.168 3.243 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.672 -3.463 1.497 1.00 0.00 H new ATOM 215 N LYS A 13 -3.174 -1.537 -0.186 1.00 0.00 N ATOM 216 CA LYS A 13 -2.287 -1.437 -1.389 1.00 0.00 C ATOM 217 C LYS A 13 -1.474 -0.141 -1.260 1.00 0.00 C ATOM 218 O LYS A 13 -0.269 -0.157 -1.420 1.00 0.00 O ATOM 219 CB LYS A 13 -3.224 -1.402 -2.607 1.00 0.00 C ATOM 220 CG LYS A 13 -2.420 -1.326 -3.911 1.00 0.00 C ATOM 221 CD LYS A 13 -3.375 -1.089 -5.086 1.00 0.00 C ATOM 222 CE LYS A 13 -2.661 -0.312 -6.200 1.00 0.00 C ATOM 223 NZ LYS A 13 -2.166 -1.325 -7.180 1.00 0.00 N ATOM 0 H LYS A 13 -4.173 -1.531 -0.394 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.589 -2.268 -1.487 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.853 -2.292 -2.614 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.890 -0.542 -2.535 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.689 -0.519 -3.854 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.863 -2.251 -4.062 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.734 -2.044 -5.471 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.249 -0.533 -4.747 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.342 0.390 -6.680 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.834 0.272 -5.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.672 -0.843 -7.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.510 -1.977 -6.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.971 -1.862 -7.561 1.00 0.00 H new ATOM 237 N HIS A 14 -2.130 0.958 -0.959 1.00 0.00 N ATOM 238 CA HIS A 14 -1.434 2.273 -0.796 1.00 0.00 C ATOM 239 C HIS A 14 -0.475 2.187 0.402 1.00 0.00 C ATOM 240 O HIS A 14 0.651 2.637 0.308 1.00 0.00 O ATOM 241 CB HIS A 14 -2.540 3.311 -0.560 1.00 0.00 C ATOM 242 CG HIS A 14 -1.968 4.702 -0.601 1.00 0.00 C ATOM 243 ND1 HIS A 14 -1.345 5.218 -1.727 1.00 0.00 N ATOM 244 CD2 HIS A 14 -1.917 5.698 0.344 1.00 0.00 C ATOM 245 CE1 HIS A 14 -0.950 6.469 -1.435 1.00 0.00 C ATOM 246 NE2 HIS A 14 -1.274 6.813 -0.186 1.00 0.00 N ATOM 0 H HIS A 14 -3.139 0.996 -0.817 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.840 2.546 -1.668 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.314 3.206 -1.320 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.014 3.134 0.405 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.315 5.627 1.345 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.433 7.118 -2.127 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -1.090 7.702 0.280 1.00 0.00 H new ATOM 254 N MET A 15 -0.911 1.612 1.503 1.00 0.00 N ATOM 255 CA MET A 15 -0.041 1.475 2.717 1.00 0.00 C ATOM 256 C MET A 15 1.155 0.579 2.368 1.00 0.00 C ATOM 257 O MET A 15 2.286 0.976 2.572 1.00 0.00 O ATOM 258 CB MET A 15 -0.910 0.847 3.818 1.00 0.00 C ATOM 259 CG MET A 15 -1.204 1.877 4.912 1.00 0.00 C ATOM 260 SD MET A 15 0.283 2.169 5.905 1.00 0.00 S ATOM 261 CE MET A 15 -0.179 3.799 6.543 1.00 0.00 C ATOM 0 H MET A 15 -1.849 1.226 1.611 1.00 0.00 H new ATOM 0 HA MET A 15 0.349 2.434 3.058 1.00 0.00 H new ATOM 0 HB2 MET A 15 -1.844 0.483 3.391 1.00 0.00 H new ATOM 0 HB3 MET A 15 -0.399 -0.015 4.248 1.00 0.00 H new ATOM 0 HG2 MET A 15 -1.540 2.811 4.462 1.00 0.00 H new ATOM 0 HG3 MET A 15 -2.013 1.521 5.550 1.00 0.00 H new ATOM 0 HE1 MET A 15 0.613 4.173 7.192 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.322 4.488 5.711 1.00 0.00 H new ATOM 0 HE3 MET A 15 -1.106 3.718 7.111 1.00 0.00 H new ATOM 271 N TRP A 16 0.916 -0.601 1.836 1.00 0.00 N ATOM 272 CA TRP A 16 2.033 -1.524 1.456 1.00 0.00 C ATOM 273 C TRP A 16 2.913 -0.840 0.405 1.00 0.00 C ATOM 274 O TRP A 16 4.113 -1.026 0.415 1.00 0.00 O ATOM 275 CB TRP A 16 1.413 -2.810 0.895 1.00 0.00 C ATOM 276 CG TRP A 16 2.298 -3.978 1.203 1.00 0.00 C ATOM 277 CD1 TRP A 16 2.687 -4.919 0.314 1.00 0.00 C ATOM 278 CD2 TRP A 16 2.910 -4.345 2.474 1.00 0.00 C ATOM 279 NE1 TRP A 16 3.495 -5.839 0.956 1.00 0.00 N ATOM 280 CE2 TRP A 16 3.664 -5.529 2.290 1.00 0.00 C ATOM 281 CE3 TRP A 16 2.881 -3.767 3.752 1.00 0.00 C ATOM 282 CZ2 TRP A 16 4.365 -6.117 3.346 1.00 0.00 C ATOM 283 CZ3 TRP A 16 3.583 -4.353 4.815 1.00 0.00 C ATOM 284 CH2 TRP A 16 4.323 -5.526 4.614 1.00 0.00 C ATOM 0 H TRP A 16 -0.018 -0.965 1.648 1.00 0.00 H new ATOM 0 HA TRP A 16 2.655 -1.766 2.318 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.425 -2.967 1.328 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.278 -2.719 -0.183 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.411 -4.948 -0.730 1.00 0.00 H new ATOM 0 HE1 TRP A 16 3.915 -6.648 0.499 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.313 -2.863 3.918 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 4.935 -7.020 3.185 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.553 -3.898 5.794 1.00 0.00 H new ATOM 0 HH2 TRP A 16 4.860 -5.974 5.437 1.00 0.00 H new ATOM 295 N ASN A 17 2.329 -0.056 -0.475 1.00 0.00 N ATOM 296 CA ASN A 17 3.122 0.659 -1.523 1.00 0.00 C ATOM 297 C ASN A 17 4.099 1.612 -0.816 1.00 0.00 C ATOM 298 O ASN A 17 5.239 1.732 -1.226 1.00 0.00 O ATOM 299 CB ASN A 17 2.102 1.413 -2.382 1.00 0.00 C ATOM 300 CG ASN A 17 2.787 2.026 -3.600 1.00 0.00 C ATOM 301 OD1 ASN A 17 3.001 1.353 -4.588 1.00 0.00 O ATOM 302 ND2 ASN A 17 3.143 3.281 -3.580 1.00 0.00 N ATOM 0 H ASN A 17 1.325 0.119 -0.509 1.00 0.00 H new ATOM 0 HA ASN A 17 3.711 -0.008 -2.153 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.313 0.733 -2.704 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.626 2.196 -1.791 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.600 3.695 -4.393 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.964 3.849 -2.752 1.00 0.00 H new ATOM 309 N PHE A 18 3.657 2.261 0.242 1.00 0.00 N ATOM 310 CA PHE A 18 4.527 3.198 1.026 1.00 0.00 C ATOM 311 C PHE A 18 5.694 2.369 1.593 1.00 0.00 C ATOM 312 O PHE A 18 6.828 2.812 1.625 1.00 0.00 O ATOM 313 CB PHE A 18 3.632 3.738 2.152 1.00 0.00 C ATOM 314 CG PHE A 18 4.309 4.881 2.874 1.00 0.00 C ATOM 315 CD1 PHE A 18 5.136 4.628 3.976 1.00 0.00 C ATOM 316 CD2 PHE A 18 4.106 6.197 2.441 1.00 0.00 C ATOM 317 CE1 PHE A 18 5.759 5.690 4.642 1.00 0.00 C ATOM 318 CE2 PHE A 18 4.729 7.259 3.108 1.00 0.00 C ATOM 319 CZ PHE A 18 5.555 7.006 4.208 1.00 0.00 C ATOM 0 H PHE A 18 2.706 2.176 0.601 1.00 0.00 H new ATOM 0 HA PHE A 18 4.937 4.020 0.440 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.682 4.075 1.738 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.406 2.939 2.858 1.00 0.00 H new ATOM 0 HD1 PHE A 18 5.293 3.614 4.312 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.468 6.393 1.592 1.00 0.00 H new ATOM 0 HE1 PHE A 18 6.397 5.495 5.491 1.00 0.00 H new ATOM 0 HE2 PHE A 18 4.572 8.274 2.773 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.035 7.825 4.723 1.00 0.00 H new ATOM 329 N ILE A 19 5.396 1.162 2.023 1.00 0.00 N ATOM 330 CA ILE A 19 6.425 0.236 2.587 1.00 0.00 C ATOM 331 C ILE A 19 7.313 -0.262 1.436 1.00 0.00 C ATOM 332 O ILE A 19 8.509 -0.359 1.615 1.00 0.00 O ATOM 333 CB ILE A 19 5.615 -0.876 3.280 1.00 0.00 C ATOM 334 CG1 ILE A 19 5.213 -0.384 4.676 1.00 0.00 C ATOM 335 CG2 ILE A 19 6.401 -2.187 3.411 1.00 0.00 C ATOM 336 CD1 ILE A 19 3.729 -0.657 4.922 1.00 0.00 C ATOM 0 H ILE A 19 4.453 0.773 2.004 1.00 0.00 H new ATOM 0 HA ILE A 19 7.104 0.691 3.308 1.00 0.00 H new ATOM 0 HB ILE A 19 4.740 -1.088 2.665 1.00 0.00 H new ATOM 0 HG12 ILE A 19 5.814 -0.886 5.434 1.00 0.00 H new ATOM 0 HG13 ILE A 19 5.414 0.684 4.766 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.782 -2.935 3.906 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.679 -2.545 2.420 1.00 0.00 H new ATOM 0 HG23 ILE A 19 7.302 -2.014 4.000 1.00 0.00 H new ATOM 0 HD11 ILE A 19 3.454 -0.304 5.916 1.00 0.00 H new ATOM 0 HD12 ILE A 19 3.134 -0.134 4.173 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.540 -1.728 4.852 1.00 0.00 H new ATOM 348 N SER A 20 6.750 -0.564 0.284 1.00 0.00 N ATOM 349 CA SER A 20 7.545 -1.052 -0.891 1.00 0.00 C ATOM 350 C SER A 20 8.606 -0.028 -1.316 1.00 0.00 C ATOM 351 O SER A 20 9.723 -0.413 -1.611 1.00 0.00 O ATOM 352 CB SER A 20 6.549 -1.281 -2.032 1.00 0.00 C ATOM 353 OG SER A 20 5.825 -2.481 -1.795 1.00 0.00 O ATOM 0 H SER A 20 5.748 -0.490 0.108 1.00 0.00 H new ATOM 0 HA SER A 20 8.076 -1.968 -0.632 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.862 -0.438 -2.104 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.077 -1.344 -2.983 1.00 0.00 H new ATOM 0 HG SER A 20 5.149 -2.324 -1.103 1.00 0.00 H new ATOM 359 N GLY A 21 8.281 1.247 -1.345 1.00 0.00 N ATOM 360 CA GLY A 21 9.273 2.296 -1.743 1.00 0.00 C ATOM 361 C GLY A 21 10.413 2.315 -0.718 1.00 0.00 C ATOM 362 O GLY A 21 11.573 2.341 -1.088 1.00 0.00 O ATOM 0 H GLY A 21 7.357 1.607 -1.106 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.664 2.086 -2.738 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.791 3.273 -1.789 1.00 0.00 H new ATOM 366 N ILE A 22 10.075 2.290 0.553 1.00 0.00 N ATOM 367 CA ILE A 22 11.108 2.293 1.640 1.00 0.00 C ATOM 368 C ILE A 22 11.887 0.967 1.580 1.00 0.00 C ATOM 369 O ILE A 22 13.100 0.977 1.665 1.00 0.00 O ATOM 370 CB ILE A 22 10.330 2.481 2.958 1.00 0.00 C ATOM 371 CG1 ILE A 22 9.933 3.956 3.104 1.00 0.00 C ATOM 372 CG2 ILE A 22 11.176 2.074 4.173 1.00 0.00 C ATOM 373 CD1 ILE A 22 8.830 4.115 4.156 1.00 0.00 C ATOM 0 H ILE A 22 9.111 2.267 0.886 1.00 0.00 H new ATOM 0 HA ILE A 22 11.846 3.089 1.542 1.00 0.00 H new ATOM 0 HB ILE A 22 9.446 1.844 2.923 1.00 0.00 H new ATOM 0 HG12 ILE A 22 10.804 4.546 3.390 1.00 0.00 H new ATOM 0 HG13 ILE A 22 9.587 4.342 2.145 1.00 0.00 H new ATOM 0 HG21 ILE A 22 10.597 2.219 5.085 1.00 0.00 H new ATOM 0 HG22 ILE A 22 11.457 1.025 4.085 1.00 0.00 H new ATOM 0 HG23 ILE A 22 12.075 2.689 4.213 1.00 0.00 H new ATOM 0 HD11 ILE A 22 8.562 5.168 4.246 1.00 0.00 H new ATOM 0 HD12 ILE A 22 7.954 3.542 3.854 1.00 0.00 H new ATOM 0 HD13 ILE A 22 9.189 3.749 5.118 1.00 0.00 H new ATOM 385 N GLN A 23 11.201 -0.147 1.429 1.00 0.00 N ATOM 386 CA GLN A 23 11.867 -1.490 1.352 1.00 0.00 C ATOM 387 C GLN A 23 12.818 -1.555 0.153 1.00 0.00 C ATOM 388 O GLN A 23 13.906 -2.096 0.245 1.00 0.00 O ATOM 389 CB GLN A 23 10.754 -2.532 1.196 1.00 0.00 C ATOM 390 CG GLN A 23 11.143 -3.832 1.902 1.00 0.00 C ATOM 391 CD GLN A 23 10.506 -3.856 3.294 1.00 0.00 C ATOM 392 OE1 GLN A 23 11.166 -3.588 4.277 1.00 0.00 O ATOM 393 NE2 GLN A 23 9.243 -4.162 3.421 1.00 0.00 N ATOM 0 H GLN A 23 10.184 -0.180 1.354 1.00 0.00 H new ATOM 0 HA GLN A 23 12.458 -1.676 2.249 1.00 0.00 H new ATOM 0 HB2 GLN A 23 9.824 -2.147 1.615 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.572 -2.724 0.139 1.00 0.00 H new ATOM 0 HG2 GLN A 23 10.808 -4.691 1.320 1.00 0.00 H new ATOM 0 HG3 GLN A 23 12.227 -3.906 1.983 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.687 -4.387 2.596 1.00 0.00 H new ATOM 0 HE22 GLN A 23 8.812 -4.176 4.345 1.00 0.00 H new ATOM 402 N TYR A 24 12.396 -0.999 -0.953 1.00 0.00 N ATOM 403 CA TYR A 24 13.238 -0.995 -2.184 1.00 0.00 C ATOM 404 C TYR A 24 14.518 -0.189 -1.926 1.00 0.00 C ATOM 405 O TYR A 24 15.570 -0.557 -2.402 1.00 0.00 O ATOM 406 CB TYR A 24 12.404 -0.360 -3.305 1.00 0.00 C ATOM 407 CG TYR A 24 13.307 -0.122 -4.492 1.00 0.00 C ATOM 408 CD1 TYR A 24 13.809 -1.208 -5.218 1.00 0.00 C ATOM 409 CD2 TYR A 24 13.648 1.186 -4.852 1.00 0.00 C ATOM 410 CE1 TYR A 24 14.654 -0.985 -6.308 1.00 0.00 C ATOM 411 CE2 TYR A 24 14.495 1.410 -5.941 1.00 0.00 C ATOM 412 CZ TYR A 24 14.996 0.324 -6.667 1.00 0.00 C ATOM 413 OH TYR A 24 15.834 0.543 -7.739 1.00 0.00 O ATOM 0 H TYR A 24 11.490 -0.541 -1.056 1.00 0.00 H new ATOM 0 HA TYR A 24 13.533 -2.005 -2.468 1.00 0.00 H new ATOM 0 HB2 TYR A 24 11.578 -1.016 -3.582 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.966 0.579 -2.967 1.00 0.00 H new ATOM 0 HD1 TYR A 24 13.544 -2.216 -4.936 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.258 2.021 -4.290 1.00 0.00 H new ATOM 0 HE1 TYR A 24 15.042 -1.820 -6.872 1.00 0.00 H new ATOM 0 HE2 TYR A 24 14.762 2.418 -6.221 1.00 0.00 H new ATOM 0 HH TYR A 24 15.971 1.506 -7.856 1.00 0.00 H new ATOM 423 N LEU A 25 14.439 0.891 -1.190 1.00 0.00 N ATOM 424 CA LEU A 25 15.660 1.707 -0.914 1.00 0.00 C ATOM 425 C LEU A 25 16.555 1.034 0.134 1.00 0.00 C ATOM 426 O LEU A 25 17.760 1.176 0.048 1.00 0.00 O ATOM 427 CB LEU A 25 15.164 3.074 -0.434 1.00 0.00 C ATOM 428 CG LEU A 25 15.268 4.101 -1.567 1.00 0.00 C ATOM 429 CD1 LEU A 25 13.998 4.064 -2.421 1.00 0.00 C ATOM 430 CD2 LEU A 25 15.439 5.504 -0.977 1.00 0.00 C ATOM 0 H LEU A 25 13.580 1.243 -0.768 1.00 0.00 H new ATOM 0 HA LEU A 25 16.274 1.809 -1.809 1.00 0.00 H new ATOM 0 HB2 LEU A 25 14.130 2.996 -0.097 1.00 0.00 H new ATOM 0 HB3 LEU A 25 15.754 3.404 0.421 1.00 0.00 H new ATOM 0 HG LEU A 25 16.130 3.858 -2.188 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.078 4.796 -3.224 1.00 0.00 H new ATOM 0 HD12 LEU A 25 13.876 3.069 -2.848 1.00 0.00 H new ATOM 0 HD13 LEU A 25 13.135 4.301 -1.799 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.513 6.232 -1.785 1.00 0.00 H new ATOM 0 HD22 LEU A 25 14.579 5.743 -0.351 1.00 0.00 H new ATOM 0 HD23 LEU A 25 16.347 5.537 -0.375 1.00 0.00 H new ATOM 442 N ALA A 26 15.989 0.326 1.090 1.00 0.00 N ATOM 443 CA ALA A 26 16.792 -0.367 2.154 1.00 0.00 C ATOM 444 C ALA A 26 17.989 -1.108 1.540 1.00 0.00 C ATOM 445 O ALA A 26 19.114 -0.947 1.980 1.00 0.00 O ATOM 446 CB ALA A 26 15.838 -1.339 2.858 1.00 0.00 C ATOM 0 H ALA A 26 14.981 0.198 1.178 1.00 0.00 H new ATOM 0 HA ALA A 26 17.205 0.350 2.864 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.375 -1.870 3.644 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.010 -0.782 3.297 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.450 -2.056 2.135 1.00 0.00 H new ATOM 452 N GLY A 27 17.735 -1.899 0.528 1.00 0.00 N ATOM 453 CA GLY A 27 18.808 -2.669 -0.170 1.00 0.00 C ATOM 454 C GLY A 27 18.225 -3.191 -1.485 1.00 0.00 C ATOM 455 O GLY A 27 18.301 -4.376 -1.747 1.00 0.00 O ATOM 0 H GLY A 27 16.801 -2.046 0.147 1.00 0.00 H new ATOM 0 HA2 GLY A 27 19.673 -2.033 -0.361 1.00 0.00 H new ATOM 0 HA3 GLY A 27 19.151 -3.496 0.451 1.00 0.00 H new ATOM 459 N LEU A 28 17.642 -2.318 -2.286 1.00 0.00 N ATOM 460 CA LEU A 28 17.021 -2.719 -3.591 1.00 0.00 C ATOM 461 C LEU A 28 15.963 -3.804 -3.325 1.00 0.00 C ATOM 462 O LEU A 28 15.811 -4.733 -4.098 1.00 0.00 O ATOM 463 CB LEU A 28 18.165 -3.213 -4.491 1.00 0.00 C ATOM 464 CG LEU A 28 17.746 -3.120 -5.962 1.00 0.00 C ATOM 465 CD1 LEU A 28 18.098 -1.739 -6.523 1.00 0.00 C ATOM 466 CD2 LEU A 28 18.478 -4.198 -6.765 1.00 0.00 C ATOM 0 H LEU A 28 17.572 -1.322 -2.080 1.00 0.00 H new ATOM 0 HA LEU A 28 16.510 -1.894 -4.088 1.00 0.00 H new ATOM 0 HB2 LEU A 28 19.059 -2.614 -4.320 1.00 0.00 H new ATOM 0 HB3 LEU A 28 18.418 -4.243 -4.240 1.00 0.00 H new ATOM 0 HG LEU A 28 16.669 -3.270 -6.038 1.00 0.00 H new ATOM 0 HD11 LEU A 28 17.796 -1.683 -7.569 1.00 0.00 H new ATOM 0 HD12 LEU A 28 17.575 -0.971 -5.953 1.00 0.00 H new ATOM 0 HD13 LEU A 28 19.173 -1.579 -6.447 1.00 0.00 H new ATOM 0 HD21 LEU A 28 18.182 -4.135 -7.812 1.00 0.00 H new ATOM 0 HD22 LEU A 28 19.554 -4.046 -6.682 1.00 0.00 H new ATOM 0 HD23 LEU A 28 18.219 -5.182 -6.374 1.00 0.00 H new ATOM 478 N SER A 29 15.242 -3.686 -2.224 1.00 0.00 N ATOM 479 CA SER A 29 14.181 -4.667 -1.823 1.00 0.00 C ATOM 480 C SER A 29 14.766 -6.075 -1.610 1.00 0.00 C ATOM 481 O SER A 29 14.137 -7.068 -1.929 1.00 0.00 O ATOM 482 CB SER A 29 13.102 -4.636 -2.913 1.00 0.00 C ATOM 483 OG SER A 29 12.051 -3.790 -2.470 1.00 0.00 O ATOM 0 H SER A 29 15.356 -2.916 -1.565 1.00 0.00 H new ATOM 0 HA SER A 29 13.742 -4.393 -0.864 1.00 0.00 H new ATOM 0 HB2 SER A 29 13.518 -4.267 -3.850 1.00 0.00 H new ATOM 0 HB3 SER A 29 12.726 -5.641 -3.105 1.00 0.00 H new ATOM 0 HG SER A 29 11.350 -3.754 -3.154 1.00 0.00 H new ATOM 489 N THR A 30 15.960 -6.159 -1.067 1.00 0.00 N ATOM 490 CA THR A 30 16.615 -7.478 -0.812 1.00 0.00 C ATOM 491 C THR A 30 16.916 -7.579 0.692 1.00 0.00 C ATOM 492 O THR A 30 17.983 -7.176 1.133 1.00 0.00 O ATOM 493 CB THR A 30 17.883 -7.518 -1.686 1.00 0.00 C ATOM 494 OG1 THR A 30 17.579 -7.134 -3.022 1.00 0.00 O ATOM 495 CG2 THR A 30 18.468 -8.933 -1.696 1.00 0.00 C ATOM 496 OXT THR A 30 16.047 -8.065 1.396 1.00 0.00 O ATOM 0 H THR A 30 16.516 -5.351 -0.786 1.00 0.00 H new ATOM 0 HA THR A 30 15.988 -8.331 -1.071 1.00 0.00 H new ATOM 0 HB THR A 30 18.609 -6.821 -1.267 1.00 0.00 H new ATOM 0 HG1 THR A 30 17.717 -6.169 -3.124 1.00 0.00 H new ATOM 0 HG21 THR A 30 19.364 -8.952 -2.316 1.00 0.00 H new ATOM 0 HG22 THR A 30 18.725 -9.228 -0.679 1.00 0.00 H new ATOM 0 HG23 THR A 30 17.732 -9.628 -2.100 1.00 0.00 H new TER 504 THR A 30