USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 247 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 2 THR OG1 : rot 67:sc= 0.405 USER MOD Set 1.2: A 5 GLN : amide:sc=-0.00944 K(o=0.4,f=-1.1) USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=0.11) USER MOD Single : A 1 GLN N :NH3+ 168:sc= 0 (180deg=-0.123) USER MOD Single : A 3 ASN : amide:sc= 0.362 X(o=0.36,f=-0.067) 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 -147:sc= -0.631 (180deg=-2.35!) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 80:sc= 0.0537 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= 0.148 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 22.925 3.162 3.804 1.00 0.00 N ATOM 2 CA GLN A 1 21.840 4.176 4.006 1.00 0.00 C ATOM 3 C GLN A 1 21.042 4.421 2.715 1.00 0.00 C ATOM 4 O GLN A 1 20.728 5.550 2.383 1.00 0.00 O ATOM 5 CB GLN A 1 22.515 5.455 4.537 1.00 0.00 C ATOM 6 CG GLN A 1 23.531 6.025 3.535 1.00 0.00 C ATOM 7 CD GLN A 1 23.322 7.535 3.380 1.00 0.00 C ATOM 8 OE1 GLN A 1 22.540 7.961 2.555 1.00 0.00 O ATOM 9 NE2 GLN A 1 23.983 8.372 4.134 1.00 0.00 N ATOM 0 H1 GLN A 1 23.565 3.170 4.624 1.00 0.00 H new ATOM 0 H2 GLN A 1 22.503 2.217 3.704 1.00 0.00 H new ATOM 0 H3 GLN A 1 23.462 3.394 2.944 1.00 0.00 H new ATOM 0 HA GLN A 1 21.105 3.818 4.726 1.00 0.00 H new ATOM 0 HB2 GLN A 1 21.754 6.206 4.749 1.00 0.00 H new ATOM 0 HB3 GLN A 1 23.018 5.236 5.479 1.00 0.00 H new ATOM 0 HG2 GLN A 1 24.546 5.823 3.878 1.00 0.00 H new ATOM 0 HG3 GLN A 1 23.417 5.533 2.569 1.00 0.00 H new ATOM 0 HE21 GLN A 1 24.642 8.021 4.829 1.00 0.00 H new ATOM 0 HE22 GLN A 1 23.840 9.376 4.028 1.00 0.00 H new ATOM 20 N THR A 2 20.703 3.379 1.993 1.00 0.00 N ATOM 21 CA THR A 2 19.920 3.565 0.736 1.00 0.00 C ATOM 22 C THR A 2 18.431 3.636 1.067 1.00 0.00 C ATOM 23 O THR A 2 17.922 2.830 1.818 1.00 0.00 O ATOM 24 CB THR A 2 20.189 2.389 -0.215 1.00 0.00 C ATOM 25 OG1 THR A 2 20.456 1.186 0.503 1.00 0.00 O ATOM 26 CG2 THR A 2 21.343 2.749 -1.158 1.00 0.00 C ATOM 0 H THR A 2 20.935 2.412 2.221 1.00 0.00 H new ATOM 0 HA THR A 2 20.223 4.493 0.252 1.00 0.00 H new ATOM 0 HB THR A 2 19.294 2.205 -0.809 1.00 0.00 H new ATOM 0 HG1 THR A 2 19.646 0.899 0.973 1.00 0.00 H new ATOM 0 HG21 THR A 2 21.535 1.915 -1.833 1.00 0.00 H new ATOM 0 HG22 THR A 2 21.076 3.632 -1.739 1.00 0.00 H new ATOM 0 HG23 THR A 2 22.239 2.956 -0.573 1.00 0.00 H new ATOM 34 N ASN A 3 17.748 4.594 0.501 1.00 0.00 N ATOM 35 CA ASN A 3 16.278 4.750 0.749 1.00 0.00 C ATOM 36 C ASN A 3 15.478 3.776 -0.128 1.00 0.00 C ATOM 37 O ASN A 3 14.293 3.627 0.084 1.00 0.00 O ATOM 38 CB ASN A 3 15.907 6.205 0.435 1.00 0.00 C ATOM 39 CG ASN A 3 14.632 6.617 1.187 1.00 0.00 C ATOM 40 OD1 ASN A 3 14.688 7.453 2.067 1.00 0.00 O ATOM 41 ND2 ASN A 3 13.473 6.086 0.901 1.00 0.00 N ATOM 0 H ASN A 3 18.148 5.287 -0.132 1.00 0.00 H new ATOM 0 HA ASN A 3 16.038 4.518 1.787 1.00 0.00 H new ATOM 0 HB2 ASN A 3 16.729 6.863 0.716 1.00 0.00 H new ATOM 0 HB3 ASN A 3 15.756 6.323 -0.638 1.00 0.00 H new ATOM 0 HD21 ASN A 3 12.639 6.375 1.413 1.00 0.00 H new ATOM 0 HD22 ASN A 3 13.402 5.382 0.166 1.00 0.00 H new ATOM 48 N TRP A 4 16.096 3.120 -1.087 1.00 0.00 N ATOM 49 CA TRP A 4 15.378 2.149 -1.976 1.00 0.00 C ATOM 50 C TRP A 4 14.677 1.117 -1.094 1.00 0.00 C ATOM 51 O TRP A 4 13.487 0.926 -1.230 1.00 0.00 O ATOM 52 CB TRP A 4 16.438 1.478 -2.857 1.00 0.00 C ATOM 53 CG TRP A 4 16.946 2.450 -3.874 1.00 0.00 C ATOM 54 CD1 TRP A 4 18.238 2.822 -4.014 1.00 0.00 C ATOM 55 CD2 TRP A 4 16.196 3.178 -4.890 1.00 0.00 C ATOM 56 NE1 TRP A 4 18.332 3.731 -5.050 1.00 0.00 N ATOM 57 CE2 TRP A 4 17.101 3.985 -5.623 1.00 0.00 C ATOM 58 CE3 TRP A 4 14.836 3.216 -5.240 1.00 0.00 C ATOM 59 CZ2 TRP A 4 16.664 4.802 -6.670 1.00 0.00 C ATOM 60 CZ3 TRP A 4 14.395 4.033 -6.289 1.00 0.00 C ATOM 61 CH2 TRP A 4 15.305 4.824 -7.003 1.00 0.00 C ATOM 0 H TRP A 4 17.090 3.221 -1.293 1.00 0.00 H new ATOM 0 HA TRP A 4 14.631 2.638 -2.601 1.00 0.00 H new ATOM 0 HB2 TRP A 4 17.262 1.120 -2.240 1.00 0.00 H new ATOM 0 HB3 TRP A 4 16.011 0.607 -3.355 1.00 0.00 H new ATOM 0 HD1 TRP A 4 19.062 2.466 -3.414 1.00 0.00 H new ATOM 0 HE1 TRP A 4 19.205 4.162 -5.355 1.00 0.00 H new ATOM 0 HE3 TRP A 4 14.125 2.611 -4.696 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 17.369 5.411 -7.217 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 13.347 4.053 -6.549 1.00 0.00 H new ATOM 0 HH2 TRP A 4 14.957 5.451 -7.811 1.00 0.00 H new ATOM 72 N GLN A 5 15.412 0.490 -0.205 1.00 0.00 N ATOM 73 CA GLN A 5 14.827 -0.528 0.727 1.00 0.00 C ATOM 74 C GLN A 5 13.602 0.078 1.438 1.00 0.00 C ATOM 75 O GLN A 5 12.556 -0.542 1.522 1.00 0.00 O ATOM 76 CB GLN A 5 15.942 -0.895 1.722 1.00 0.00 C ATOM 77 CG GLN A 5 16.498 0.318 2.482 1.00 0.00 C ATOM 78 CD GLN A 5 17.946 0.083 2.924 1.00 0.00 C ATOM 79 OE1 GLN A 5 18.745 -0.497 2.216 1.00 0.00 O ATOM 80 NE2 GLN A 5 18.331 0.521 4.091 1.00 0.00 N ATOM 0 H GLN A 5 16.413 0.644 -0.084 1.00 0.00 H new ATOM 0 HA GLN A 5 14.484 -1.422 0.206 1.00 0.00 H new ATOM 0 HB2 GLN A 5 15.556 -1.619 2.439 1.00 0.00 H new ATOM 0 HB3 GLN A 5 16.755 -1.382 1.183 1.00 0.00 H new ATOM 0 HG2 GLN A 5 16.449 1.202 1.846 1.00 0.00 H new ATOM 0 HG3 GLN A 5 15.877 0.518 3.355 1.00 0.00 H new ATOM 0 HE21 GLN A 5 17.671 1.010 4.696 1.00 0.00 H new ATOM 0 HE22 GLN A 5 19.292 0.375 4.399 1.00 0.00 H new ATOM 89 N LYS A 6 13.746 1.291 1.923 1.00 0.00 N ATOM 90 CA LYS A 6 12.643 2.020 2.626 1.00 0.00 C ATOM 91 C LYS A 6 11.506 2.318 1.638 1.00 0.00 C ATOM 92 O LYS A 6 10.350 2.216 2.002 1.00 0.00 O ATOM 93 CB LYS A 6 13.248 3.329 3.153 1.00 0.00 C ATOM 94 CG LYS A 6 13.959 3.089 4.488 1.00 0.00 C ATOM 95 CD LYS A 6 12.959 3.198 5.646 1.00 0.00 C ATOM 96 CE LYS A 6 12.879 1.868 6.408 1.00 0.00 C ATOM 97 NZ LYS A 6 14.116 1.769 7.241 1.00 0.00 N ATOM 0 H LYS A 6 14.614 1.822 1.857 1.00 0.00 H new ATOM 0 HA LYS A 6 12.230 1.427 3.442 1.00 0.00 H new ATOM 0 HB2 LYS A 6 13.953 3.730 2.425 1.00 0.00 H new ATOM 0 HB3 LYS A 6 12.463 4.074 3.281 1.00 0.00 H new ATOM 0 HG2 LYS A 6 14.423 2.103 4.490 1.00 0.00 H new ATOM 0 HG3 LYS A 6 14.759 3.818 4.619 1.00 0.00 H new ATOM 0 HD2 LYS A 6 13.263 3.996 6.324 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.974 3.464 5.261 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.988 1.835 7.035 1.00 0.00 H new ATOM 0 HE3 LYS A 6 12.812 1.029 5.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.103 0.878 7.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 14.953 1.790 6.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 14.154 2.570 7.903 1.00 0.00 H new ATOM 111 N LEU A 7 11.824 2.672 0.409 1.00 0.00 N ATOM 112 CA LEU A 7 10.780 2.973 -0.619 1.00 0.00 C ATOM 113 C LEU A 7 10.040 1.683 -0.984 1.00 0.00 C ATOM 114 O LEU A 7 8.843 1.733 -1.147 1.00 0.00 O ATOM 115 CB LEU A 7 11.489 3.537 -1.858 1.00 0.00 C ATOM 116 CG LEU A 7 10.459 4.126 -2.833 1.00 0.00 C ATOM 117 CD1 LEU A 7 11.077 5.288 -3.612 1.00 0.00 C ATOM 118 CD2 LEU A 7 9.994 3.056 -3.828 1.00 0.00 C ATOM 0 H LEU A 7 12.783 2.765 0.074 1.00 0.00 H new ATOM 0 HA LEU A 7 10.058 3.695 -0.237 1.00 0.00 H new ATOM 0 HB2 LEU A 7 12.201 4.307 -1.560 1.00 0.00 H new ATOM 0 HB3 LEU A 7 12.059 2.749 -2.351 1.00 0.00 H new ATOM 0 HG LEU A 7 9.606 4.481 -2.255 1.00 0.00 H new ATOM 0 HD11 LEU A 7 10.338 5.698 -4.300 1.00 0.00 H new ATOM 0 HD12 LEU A 7 11.395 6.064 -2.916 1.00 0.00 H new ATOM 0 HD13 LEU A 7 11.939 4.931 -4.176 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.264 3.488 -4.513 1.00 0.00 H new ATOM 0 HD22 LEU A 7 10.850 2.689 -4.394 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.537 2.229 -3.285 1.00 0.00 H new ATOM 130 N GLU A 8 10.718 0.563 -1.108 1.00 0.00 N ATOM 131 CA GLU A 8 10.035 -0.725 -1.459 1.00 0.00 C ATOM 132 C GLU A 8 9.023 -1.066 -0.356 1.00 0.00 C ATOM 133 O GLU A 8 7.903 -1.436 -0.653 1.00 0.00 O ATOM 134 CB GLU A 8 11.130 -1.794 -1.583 1.00 0.00 C ATOM 135 CG GLU A 8 12.062 -1.484 -2.764 1.00 0.00 C ATOM 136 CD GLU A 8 11.408 -1.854 -4.100 1.00 0.00 C ATOM 137 OE1 GLU A 8 10.639 -1.055 -4.612 1.00 0.00 O ATOM 138 OE2 GLU A 8 11.693 -2.933 -4.588 1.00 0.00 O ATOM 0 H GLU A 8 11.727 0.487 -0.979 1.00 0.00 H new ATOM 0 HA GLU A 8 9.486 -0.661 -2.398 1.00 0.00 H new ATOM 0 HB2 GLU A 8 11.708 -1.838 -0.660 1.00 0.00 H new ATOM 0 HB3 GLU A 8 10.674 -2.774 -1.721 1.00 0.00 H new ATOM 0 HG2 GLU A 8 12.315 -0.424 -2.762 1.00 0.00 H new ATOM 0 HG3 GLU A 8 12.995 -2.035 -2.648 1.00 0.00 H new ATOM 145 N VAL A 9 9.404 -0.926 0.897 1.00 0.00 N ATOM 146 CA VAL A 9 8.473 -1.216 2.038 1.00 0.00 C ATOM 147 C VAL A 9 7.344 -0.171 1.957 1.00 0.00 C ATOM 148 O VAL A 9 6.179 -0.500 2.082 1.00 0.00 O ATOM 149 CB VAL A 9 9.306 -1.073 3.325 1.00 0.00 C ATOM 150 CG1 VAL A 9 8.425 -1.189 4.573 1.00 0.00 C ATOM 151 CG2 VAL A 9 10.368 -2.175 3.391 1.00 0.00 C ATOM 0 H VAL A 9 10.335 -0.618 1.179 1.00 0.00 H new ATOM 0 HA VAL A 9 8.031 -2.212 2.014 1.00 0.00 H new ATOM 0 HB VAL A 9 9.774 -0.089 3.301 1.00 0.00 H new ATOM 0 HG11 VAL A 9 9.042 -1.084 5.465 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.670 -0.403 4.560 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.935 -2.163 4.583 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.951 -2.064 4.305 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.881 -3.150 3.387 1.00 0.00 H new ATOM 0 HG23 VAL A 9 11.029 -2.096 2.528 1.00 0.00 H new ATOM 161 N PHE A 10 7.711 1.074 1.733 1.00 0.00 N ATOM 162 CA PHE A 10 6.732 2.203 1.611 1.00 0.00 C ATOM 163 C PHE A 10 5.780 1.903 0.439 1.00 0.00 C ATOM 164 O PHE A 10 4.577 2.027 0.572 1.00 0.00 O ATOM 165 CB PHE A 10 7.602 3.446 1.336 1.00 0.00 C ATOM 166 CG PHE A 10 6.836 4.538 0.620 1.00 0.00 C ATOM 167 CD1 PHE A 10 5.826 5.248 1.280 1.00 0.00 C ATOM 168 CD2 PHE A 10 7.144 4.835 -0.714 1.00 0.00 C ATOM 169 CE1 PHE A 10 5.124 6.255 0.607 1.00 0.00 C ATOM 170 CE2 PHE A 10 6.442 5.843 -1.387 1.00 0.00 C ATOM 171 CZ PHE A 10 5.433 6.553 -0.726 1.00 0.00 C ATOM 0 H PHE A 10 8.684 1.360 1.627 1.00 0.00 H new ATOM 0 HA PHE A 10 6.114 2.349 2.497 1.00 0.00 H new ATOM 0 HB2 PHE A 10 7.986 3.834 2.280 1.00 0.00 H new ATOM 0 HB3 PHE A 10 8.465 3.157 0.736 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.588 5.019 2.308 1.00 0.00 H new ATOM 0 HD2 PHE A 10 7.923 4.287 -1.223 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.344 6.802 1.116 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.679 6.072 -2.415 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.892 7.331 -1.244 1.00 0.00 H new ATOM 181 N TRP A 11 6.331 1.514 -0.688 1.00 0.00 N ATOM 182 CA TRP A 11 5.539 1.185 -1.913 1.00 0.00 C ATOM 183 C TRP A 11 4.558 0.047 -1.635 1.00 0.00 C ATOM 184 O TRP A 11 3.418 0.126 -2.051 1.00 0.00 O ATOM 185 CB TRP A 11 6.536 0.746 -2.993 1.00 0.00 C ATOM 186 CG TRP A 11 6.131 1.313 -4.313 1.00 0.00 C ATOM 187 CD1 TRP A 11 5.992 2.631 -4.565 1.00 0.00 C ATOM 188 CD2 TRP A 11 5.812 0.619 -5.553 1.00 0.00 C ATOM 189 NE1 TRP A 11 5.609 2.800 -5.880 1.00 0.00 N ATOM 190 CE2 TRP A 11 5.485 1.590 -6.532 1.00 0.00 C ATOM 191 CE3 TRP A 11 5.776 -0.736 -5.921 1.00 0.00 C ATOM 192 CZ2 TRP A 11 5.134 1.224 -7.834 1.00 0.00 C ATOM 193 CZ3 TRP A 11 5.423 -1.106 -7.227 1.00 0.00 C ATOM 194 CH2 TRP A 11 5.104 -0.131 -8.182 1.00 0.00 C ATOM 0 H TRP A 11 7.338 1.408 -0.810 1.00 0.00 H new ATOM 0 HA TRP A 11 4.963 2.054 -2.231 1.00 0.00 H new ATOM 0 HB2 TRP A 11 7.539 1.084 -2.734 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.570 -0.342 -3.049 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.154 3.426 -3.852 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.439 3.706 -6.316 1.00 0.00 H new ATOM 0 HE3 TRP A 11 6.021 -1.497 -5.195 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.888 1.980 -8.565 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.397 -2.151 -7.499 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.835 -0.425 -9.186 1.00 0.00 H new ATOM 205 N ALA A 12 4.990 -0.988 -0.947 1.00 0.00 N ATOM 206 CA ALA A 12 4.076 -2.131 -0.641 1.00 0.00 C ATOM 207 C ALA A 12 2.909 -1.618 0.215 1.00 0.00 C ATOM 208 O ALA A 12 1.776 -1.997 -0.013 1.00 0.00 O ATOM 209 CB ALA A 12 4.897 -3.178 0.116 1.00 0.00 C ATOM 0 H ALA A 12 5.939 -1.087 -0.585 1.00 0.00 H new ATOM 0 HA ALA A 12 3.662 -2.574 -1.547 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.264 -4.031 0.359 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.728 -3.509 -0.507 1.00 0.00 H new ATOM 0 HB3 ALA A 12 5.285 -2.741 1.036 1.00 0.00 H new ATOM 215 N LYS A 13 3.186 -0.758 1.173 1.00 0.00 N ATOM 216 CA LYS A 13 2.115 -0.186 2.050 1.00 0.00 C ATOM 217 C LYS A 13 1.155 0.607 1.152 1.00 0.00 C ATOM 218 O LYS A 13 -0.045 0.475 1.274 1.00 0.00 O ATOM 219 CB LYS A 13 2.811 0.748 3.051 1.00 0.00 C ATOM 220 CG LYS A 13 2.964 0.066 4.415 1.00 0.00 C ATOM 221 CD LYS A 13 2.336 0.938 5.509 1.00 0.00 C ATOM 222 CE LYS A 13 3.233 0.980 6.753 1.00 0.00 C ATOM 223 NZ LYS A 13 2.819 -0.164 7.619 1.00 0.00 N ATOM 0 H LYS A 13 4.127 -0.425 1.385 1.00 0.00 H new ATOM 0 HA LYS A 13 1.555 -0.953 2.585 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.792 1.032 2.669 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.234 1.666 3.161 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.484 -0.912 4.398 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.019 -0.100 4.632 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.182 1.949 5.131 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.355 0.545 5.775 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.284 0.895 6.476 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.118 1.927 7.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.403 -0.177 8.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.818 -0.057 7.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.947 -1.056 7.100 1.00 0.00 H new ATOM 237 N HIS A 14 1.696 1.408 0.260 1.00 0.00 N ATOM 238 CA HIS A 14 0.876 2.228 -0.687 1.00 0.00 C ATOM 239 C HIS A 14 0.050 1.279 -1.574 1.00 0.00 C ATOM 240 O HIS A 14 -1.144 1.458 -1.723 1.00 0.00 O ATOM 241 CB HIS A 14 1.912 3.042 -1.484 1.00 0.00 C ATOM 242 CG HIS A 14 1.311 3.653 -2.721 1.00 0.00 C ATOM 243 ND1 HIS A 14 0.652 4.871 -2.700 1.00 0.00 N ATOM 244 CD2 HIS A 14 1.264 3.222 -4.024 1.00 0.00 C ATOM 245 CE1 HIS A 14 0.240 5.129 -3.953 1.00 0.00 C ATOM 246 NE2 HIS A 14 0.586 4.157 -4.801 1.00 0.00 N ATOM 0 H HIS A 14 2.703 1.529 0.149 1.00 0.00 H new ATOM 0 HA HIS A 14 0.160 2.893 -0.204 1.00 0.00 H new ATOM 0 HB2 HIS A 14 2.320 3.830 -0.851 1.00 0.00 H new ATOM 0 HB3 HIS A 14 2.744 2.396 -1.765 1.00 0.00 H new ATOM 0 HD2 HIS A 14 1.688 2.299 -4.390 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.305 6.016 -4.240 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.395 4.110 -5.802 1.00 0.00 H new ATOM 254 N MET A 15 0.683 0.279 -2.147 1.00 0.00 N ATOM 255 CA MET A 15 -0.027 -0.707 -3.025 1.00 0.00 C ATOM 256 C MET A 15 -1.087 -1.460 -2.209 1.00 0.00 C ATOM 257 O MET A 15 -2.217 -1.582 -2.647 1.00 0.00 O ATOM 258 CB MET A 15 1.051 -1.665 -3.548 1.00 0.00 C ATOM 259 CG MET A 15 0.549 -2.401 -4.794 1.00 0.00 C ATOM 260 SD MET A 15 1.082 -1.522 -6.286 1.00 0.00 S ATOM 261 CE MET A 15 -0.368 -0.454 -6.482 1.00 0.00 C ATOM 0 H MET A 15 1.682 0.103 -2.040 1.00 0.00 H new ATOM 0 HA MET A 15 -0.544 -0.220 -3.852 1.00 0.00 H new ATOM 0 HB2 MET A 15 1.957 -1.108 -3.787 1.00 0.00 H new ATOM 0 HB3 MET A 15 1.314 -2.385 -2.773 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.934 -3.421 -4.805 1.00 0.00 H new ATOM 0 HG3 MET A 15 -0.538 -2.472 -4.772 1.00 0.00 H new ATOM 0 HE1 MET A 15 -0.551 -0.280 -7.542 1.00 0.00 H new ATOM 0 HE2 MET A 15 -1.239 -0.937 -6.038 1.00 0.00 H new ATOM 0 HE3 MET A 15 -0.188 0.498 -5.983 1.00 0.00 H new ATOM 271 N TRP A 16 -0.741 -1.952 -1.039 1.00 0.00 N ATOM 272 CA TRP A 16 -1.739 -2.686 -0.201 1.00 0.00 C ATOM 273 C TRP A 16 -2.807 -1.705 0.285 1.00 0.00 C ATOM 274 O TRP A 16 -3.954 -2.086 0.400 1.00 0.00 O ATOM 275 CB TRP A 16 -0.999 -3.343 0.970 1.00 0.00 C ATOM 276 CG TRP A 16 -1.545 -4.718 1.197 1.00 0.00 C ATOM 277 CD1 TRP A 16 -1.843 -5.245 2.404 1.00 0.00 C ATOM 278 CD2 TRP A 16 -1.863 -5.749 0.215 1.00 0.00 C ATOM 279 NE1 TRP A 16 -2.321 -6.532 2.231 1.00 0.00 N ATOM 280 CE2 TRP A 16 -2.353 -6.889 0.897 1.00 0.00 C ATOM 281 CE3 TRP A 16 -1.773 -5.800 -1.185 1.00 0.00 C ATOM 282 CZ2 TRP A 16 -2.740 -8.042 0.206 1.00 0.00 C ATOM 283 CZ3 TRP A 16 -2.160 -6.953 -1.882 1.00 0.00 C ATOM 284 CH2 TRP A 16 -2.642 -8.072 -1.190 1.00 0.00 C ATOM 0 H TRP A 16 0.191 -1.875 -0.631 1.00 0.00 H new ATOM 0 HA TRP A 16 -2.239 -3.464 -0.778 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.069 -3.395 0.756 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -1.115 -2.741 1.871 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -1.727 -4.742 3.353 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -2.614 -7.142 2.994 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -1.403 -4.944 -1.729 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -3.111 -8.901 0.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -2.086 -6.979 -2.959 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -2.938 -8.957 -1.733 1.00 0.00 H new ATOM 295 N ASN A 17 -2.454 -0.466 0.553 1.00 0.00 N ATOM 296 CA ASN A 17 -3.468 0.529 1.013 1.00 0.00 C ATOM 297 C ASN A 17 -4.489 0.723 -0.116 1.00 0.00 C ATOM 298 O ASN A 17 -5.657 0.919 0.152 1.00 0.00 O ATOM 299 CB ASN A 17 -2.731 1.836 1.317 1.00 0.00 C ATOM 300 CG ASN A 17 -3.645 2.749 2.133 1.00 0.00 C ATOM 301 OD1 ASN A 17 -4.215 3.676 1.596 1.00 0.00 O ATOM 302 ND2 ASN A 17 -3.812 2.528 3.409 1.00 0.00 N ATOM 0 H ASN A 17 -1.504 -0.105 0.471 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.993 0.196 1.909 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.814 1.631 1.870 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.440 2.328 0.389 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.422 3.135 3.956 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.332 1.748 3.859 1.00 0.00 H new ATOM 309 N PHE A 18 -4.052 0.651 -1.357 1.00 0.00 N ATOM 310 CA PHE A 18 -4.967 0.802 -2.531 1.00 0.00 C ATOM 311 C PHE A 18 -5.939 -0.391 -2.481 1.00 0.00 C ATOM 312 O PHE A 18 -7.126 -0.242 -2.699 1.00 0.00 O ATOM 313 CB PHE A 18 -4.058 0.741 -3.768 1.00 0.00 C ATOM 314 CG PHE A 18 -4.828 1.109 -5.014 1.00 0.00 C ATOM 315 CD1 PHE A 18 -5.018 2.455 -5.351 1.00 0.00 C ATOM 316 CD2 PHE A 18 -5.352 0.103 -5.835 1.00 0.00 C ATOM 317 CE1 PHE A 18 -5.731 2.794 -6.507 1.00 0.00 C ATOM 318 CE2 PHE A 18 -6.065 0.443 -6.991 1.00 0.00 C ATOM 319 CZ PHE A 18 -6.255 1.788 -7.328 1.00 0.00 C ATOM 0 H PHE A 18 -3.076 0.490 -1.605 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.545 1.726 -2.543 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.216 1.421 -3.641 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.645 -0.262 -3.873 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.614 3.232 -4.719 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.206 -0.935 -5.576 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.877 3.832 -6.766 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.469 -0.334 -7.623 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.805 2.050 -8.220 1.00 0.00 H new ATOM 329 N ILE A 19 -5.415 -1.560 -2.177 1.00 0.00 N ATOM 330 CA ILE A 19 -6.231 -2.810 -2.073 1.00 0.00 C ATOM 331 C ILE A 19 -7.140 -2.678 -0.841 1.00 0.00 C ATOM 332 O ILE A 19 -8.319 -2.960 -0.933 1.00 0.00 O ATOM 333 CB ILE A 19 -5.207 -3.957 -1.950 1.00 0.00 C ATOM 334 CG1 ILE A 19 -4.541 -4.210 -3.312 1.00 0.00 C ATOM 335 CG2 ILE A 19 -5.844 -5.255 -1.438 1.00 0.00 C ATOM 336 CD1 ILE A 19 -5.564 -4.619 -4.380 1.00 0.00 C ATOM 0 H ILE A 19 -4.422 -1.699 -1.991 1.00 0.00 H new ATOM 0 HA ILE A 19 -6.881 -2.997 -2.928 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.460 -3.648 -1.219 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.020 -3.309 -3.635 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.790 -4.993 -3.209 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.082 -6.032 -1.369 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.278 -5.084 -0.453 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.625 -5.574 -2.128 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -5.053 -4.788 -5.328 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.067 -5.535 -4.070 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.300 -3.824 -4.502 1.00 0.00 H new ATOM 348 N SER A 20 -6.603 -2.246 0.281 1.00 0.00 N ATOM 349 CA SER A 20 -7.408 -2.073 1.533 1.00 0.00 C ATOM 350 C SER A 20 -8.489 -1.006 1.313 1.00 0.00 C ATOM 351 O SER A 20 -9.607 -1.174 1.762 1.00 0.00 O ATOM 352 CB SER A 20 -6.432 -1.620 2.624 1.00 0.00 C ATOM 353 OG SER A 20 -5.603 -2.712 3.001 1.00 0.00 O ATOM 0 H SER A 20 -5.618 -2.001 0.380 1.00 0.00 H new ATOM 0 HA SER A 20 -7.906 -3.001 1.816 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.821 -0.794 2.260 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.983 -1.252 3.490 1.00 0.00 H new ATOM 0 HG SER A 20 -4.882 -2.817 2.345 1.00 0.00 H new ATOM 359 N GLY A 21 -8.165 0.069 0.629 1.00 0.00 N ATOM 360 CA GLY A 21 -9.148 1.160 0.354 1.00 0.00 C ATOM 361 C GLY A 21 -10.322 0.582 -0.444 1.00 0.00 C ATOM 362 O GLY A 21 -11.461 0.768 -0.061 1.00 0.00 O ATOM 0 H GLY A 21 -7.236 0.236 0.242 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.504 1.591 1.290 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.671 1.964 -0.206 1.00 0.00 H new ATOM 366 N ILE A 22 -10.043 -0.116 -1.526 1.00 0.00 N ATOM 367 CA ILE A 22 -11.127 -0.728 -2.363 1.00 0.00 C ATOM 368 C ILE A 22 -11.841 -1.818 -1.546 1.00 0.00 C ATOM 369 O ILE A 22 -13.054 -1.911 -1.601 1.00 0.00 O ATOM 370 CB ILE A 22 -10.458 -1.307 -3.624 1.00 0.00 C ATOM 371 CG1 ILE A 22 -9.886 -0.174 -4.490 1.00 0.00 C ATOM 372 CG2 ILE A 22 -11.488 -2.079 -4.459 1.00 0.00 C ATOM 373 CD1 ILE A 22 -8.938 -0.744 -5.549 1.00 0.00 C ATOM 0 H ILE A 22 -9.097 -0.288 -1.867 1.00 0.00 H new ATOM 0 HA ILE A 22 -11.878 0.006 -2.656 1.00 0.00 H new ATOM 0 HB ILE A 22 -9.656 -1.974 -3.308 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -10.698 0.369 -4.973 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -9.354 0.540 -3.862 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -11.005 -2.484 -5.348 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.899 -2.895 -3.865 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -12.292 -1.406 -4.757 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -8.540 0.069 -6.156 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -8.117 -1.267 -5.059 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -9.482 -1.440 -6.187 1.00 0.00 H new ATOM 385 N GLN A 23 -11.113 -2.624 -0.797 1.00 0.00 N ATOM 386 CA GLN A 23 -11.741 -3.706 0.033 1.00 0.00 C ATOM 387 C GLN A 23 -12.830 -3.115 0.939 1.00 0.00 C ATOM 388 O GLN A 23 -13.880 -3.703 1.106 1.00 0.00 O ATOM 389 CB GLN A 23 -10.616 -4.345 0.861 1.00 0.00 C ATOM 390 CG GLN A 23 -11.144 -5.576 1.610 1.00 0.00 C ATOM 391 CD GLN A 23 -10.630 -6.865 0.964 1.00 0.00 C ATOM 392 OE1 GLN A 23 -9.810 -7.557 1.535 1.00 0.00 O ATOM 393 NE2 GLN A 23 -11.070 -7.232 -0.210 1.00 0.00 N ATOM 0 H GLN A 23 -10.097 -2.574 -0.727 1.00 0.00 H new ATOM 0 HA GLN A 23 -12.221 -4.457 -0.594 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.792 -4.633 0.208 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.220 -3.620 1.572 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -10.830 -5.536 2.653 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -12.234 -5.571 1.605 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -11.758 -6.659 -0.699 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -10.725 -8.091 -0.638 1.00 0.00 H new ATOM 402 N TYR A 24 -12.571 -1.962 1.500 1.00 0.00 N ATOM 403 CA TYR A 24 -13.548 -1.267 2.398 1.00 0.00 C ATOM 404 C TYR A 24 -14.619 -0.572 1.548 1.00 0.00 C ATOM 405 O TYR A 24 -15.795 -0.692 1.832 1.00 0.00 O ATOM 406 CB TYR A 24 -12.711 -0.268 3.218 1.00 0.00 C ATOM 407 CG TYR A 24 -13.538 0.898 3.723 1.00 0.00 C ATOM 408 CD1 TYR A 24 -14.525 0.692 4.694 1.00 0.00 C ATOM 409 CD2 TYR A 24 -13.318 2.187 3.219 1.00 0.00 C ATOM 410 CE1 TYR A 24 -15.290 1.763 5.162 1.00 0.00 C ATOM 411 CE2 TYR A 24 -14.083 3.262 3.688 1.00 0.00 C ATOM 412 CZ TYR A 24 -15.069 3.050 4.660 1.00 0.00 C ATOM 413 OH TYR A 24 -15.827 4.105 5.127 1.00 0.00 O ATOM 0 H TYR A 24 -11.695 -1.456 1.369 1.00 0.00 H new ATOM 0 HA TYR A 24 -14.080 -1.949 3.062 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -12.260 -0.785 4.065 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -11.894 0.109 2.603 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -14.696 -0.301 5.084 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -12.559 2.351 2.469 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -16.051 1.598 5.910 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -13.913 4.255 3.300 1.00 0.00 H new ATOM 0 HH TYR A 24 -15.549 4.931 4.679 1.00 0.00 H new ATOM 423 N LEU A 25 -14.218 0.145 0.523 1.00 0.00 N ATOM 424 CA LEU A 25 -15.194 0.863 -0.361 1.00 0.00 C ATOM 425 C LEU A 25 -16.178 -0.070 -1.081 1.00 0.00 C ATOM 426 O LEU A 25 -17.183 0.404 -1.575 1.00 0.00 O ATOM 427 CB LEU A 25 -14.366 1.626 -1.396 1.00 0.00 C ATOM 428 CG LEU A 25 -14.566 3.137 -1.234 1.00 0.00 C ATOM 429 CD1 LEU A 25 -13.262 3.783 -0.756 1.00 0.00 C ATOM 430 CD2 LEU A 25 -14.980 3.755 -2.573 1.00 0.00 C ATOM 0 H LEU A 25 -13.240 0.265 0.258 1.00 0.00 H new ATOM 0 HA LEU A 25 -15.808 1.517 0.258 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -13.311 1.378 -1.281 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -14.657 1.320 -2.401 1.00 0.00 H new ATOM 0 HG LEU A 25 -15.350 3.314 -0.498 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -13.408 4.857 -0.642 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.973 3.353 0.203 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -12.475 3.600 -1.488 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -15.120 4.829 -2.450 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -14.201 3.573 -3.314 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -15.913 3.303 -2.909 1.00 0.00 H new ATOM 442 N ALA A 26 -15.928 -1.356 -1.151 1.00 0.00 N ATOM 443 CA ALA A 26 -16.862 -2.304 -1.841 1.00 0.00 C ATOM 444 C ALA A 26 -18.065 -2.667 -0.948 1.00 0.00 C ATOM 445 O ALA A 26 -18.433 -3.821 -0.820 1.00 0.00 O ATOM 446 CB ALA A 26 -16.014 -3.530 -2.205 1.00 0.00 C ATOM 0 H ALA A 26 -15.100 -1.797 -0.751 1.00 0.00 H new ATOM 0 HA ALA A 26 -17.301 -1.857 -2.733 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -16.637 -4.265 -2.714 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -15.200 -3.227 -2.863 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -15.602 -3.970 -1.297 1.00 0.00 H new ATOM 452 N GLY A 27 -18.676 -1.680 -0.336 1.00 0.00 N ATOM 453 CA GLY A 27 -19.858 -1.885 0.556 1.00 0.00 C ATOM 454 C GLY A 27 -19.469 -1.674 2.022 1.00 0.00 C ATOM 455 O GLY A 27 -19.933 -2.414 2.868 1.00 0.00 O ATOM 0 H GLY A 27 -18.391 -0.705 -0.424 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -20.653 -1.191 0.281 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -20.253 -2.892 0.420 1.00 0.00 H new ATOM 459 N LEU A 28 -18.637 -0.695 2.321 1.00 0.00 N ATOM 460 CA LEU A 28 -18.191 -0.410 3.726 1.00 0.00 C ATOM 461 C LEU A 28 -17.701 -1.689 4.432 1.00 0.00 C ATOM 462 O LEU A 28 -18.030 -1.944 5.578 1.00 0.00 O ATOM 463 CB LEU A 28 -19.400 0.229 4.428 1.00 0.00 C ATOM 464 CG LEU A 28 -18.956 1.450 5.243 1.00 0.00 C ATOM 465 CD1 LEU A 28 -20.122 2.433 5.372 1.00 0.00 C ATOM 466 CD2 LEU A 28 -18.516 1.011 6.644 1.00 0.00 C ATOM 0 H LEU A 28 -18.239 -0.065 1.625 1.00 0.00 H new ATOM 0 HA LEU A 28 -17.336 0.265 3.749 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -20.143 0.527 3.688 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -19.877 -0.500 5.083 1.00 0.00 H new ATOM 0 HG LEU A 28 -18.121 1.931 4.733 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -19.805 3.300 5.951 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -20.438 2.755 4.380 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -20.955 1.945 5.877 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -18.202 1.884 7.217 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -19.349 0.524 7.151 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -17.683 0.312 6.562 1.00 0.00 H new ATOM 478 N SER A 29 -16.914 -2.492 3.748 1.00 0.00 N ATOM 479 CA SER A 29 -16.379 -3.763 4.338 1.00 0.00 C ATOM 480 C SER A 29 -15.030 -3.506 5.032 1.00 0.00 C ATOM 481 O SER A 29 -14.754 -2.390 5.431 1.00 0.00 O ATOM 482 CB SER A 29 -16.248 -4.736 3.159 1.00 0.00 C ATOM 483 OG SER A 29 -16.095 -6.060 3.659 1.00 0.00 O ATOM 0 H SER A 29 -16.616 -2.315 2.789 1.00 0.00 H new ATOM 0 HA SER A 29 -17.034 -4.174 5.106 1.00 0.00 H new ATOM 0 HB2 SER A 29 -17.130 -4.675 2.522 1.00 0.00 H new ATOM 0 HB3 SER A 29 -15.390 -4.466 2.543 1.00 0.00 H new ATOM 0 HG SER A 29 -16.013 -6.685 2.909 1.00 0.00 H new ATOM 489 N THR A 30 -14.195 -4.507 5.187 1.00 0.00 N ATOM 490 CA THR A 30 -12.871 -4.312 5.856 1.00 0.00 C ATOM 491 C THR A 30 -11.777 -5.074 5.096 1.00 0.00 C ATOM 492 O THR A 30 -11.898 -6.278 4.922 1.00 0.00 O ATOM 493 CB THR A 30 -13.030 -4.829 7.296 1.00 0.00 C ATOM 494 OG1 THR A 30 -14.173 -4.249 7.920 1.00 0.00 O ATOM 495 CG2 THR A 30 -11.781 -4.492 8.115 1.00 0.00 C ATOM 496 OXT THR A 30 -10.826 -4.424 4.698 1.00 0.00 O ATOM 0 H THR A 30 -14.378 -5.461 4.875 1.00 0.00 H new ATOM 0 HA THR A 30 -12.571 -3.264 5.863 1.00 0.00 H new ATOM 0 HB THR A 30 -13.162 -5.910 7.255 1.00 0.00 H new ATOM 0 HG1 THR A 30 -14.256 -4.592 8.834 1.00 0.00 H new ATOM 0 HG21 THR A 30 -11.903 -4.862 9.133 1.00 0.00 H new ATOM 0 HG22 THR A 30 -10.910 -4.962 7.660 1.00 0.00 H new ATOM 0 HG23 THR A 30 -11.640 -3.411 8.136 1.00 0.00 H new TER 504 THR A 30