USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 134 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 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -4.39! C(o=-4.4!,f=-4.1!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -1.55 K(o=-1.6,f=-2.1!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N ASN A 2 1.306 -6.153 6.282 1.00 0.00 N ATOM 21 CA ASN A 2 1.293 -5.838 4.864 1.00 0.00 C ATOM 22 C ASN A 2 0.385 -4.630 4.622 1.00 0.00 C ATOM 23 O ASN A 2 -0.819 -4.784 4.426 1.00 0.00 O ATOM 24 CB ASN A 2 0.748 -7.010 4.044 1.00 0.00 C ATOM 25 CG ASN A 2 1.852 -7.646 3.197 1.00 0.00 C ATOM 26 OD1 ASN A 2 2.397 -8.688 3.523 1.00 0.00 O ATOM 27 ND2 ASN A 2 2.150 -6.963 2.096 1.00 0.00 N ATOM 0 HA ASN A 2 2.317 -5.628 4.556 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.320 -7.758 4.712 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.057 -6.663 3.397 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.874 -7.305 1.464 1.00 0.00 H new ATOM 0 HD22 ASN A 2 1.654 -6.097 1.883 1.00 0.00 H new ATOM 34 N TYR A 3 0.998 -3.456 4.645 1.00 0.00 N ATOM 35 CA TYR A 3 0.260 -2.222 4.431 1.00 0.00 C ATOM 36 C TYR A 3 0.155 -1.898 2.940 1.00 0.00 C ATOM 37 O TYR A 3 0.449 -0.779 2.522 1.00 0.00 O ATOM 38 CB TYR A 3 1.067 -1.123 5.125 1.00 0.00 C ATOM 39 CG TYR A 3 1.541 -1.492 6.532 1.00 0.00 C ATOM 40 CD1 TYR A 3 0.619 -1.783 7.517 1.00 0.00 C ATOM 41 CD2 TYR A 3 2.891 -1.534 6.816 1.00 0.00 C ATOM 42 CE1 TYR A 3 1.065 -2.130 8.841 1.00 0.00 C ATOM 43 CE2 TYR A 3 3.337 -1.881 8.141 1.00 0.00 C ATOM 44 CZ TYR A 3 2.402 -2.163 9.087 1.00 0.00 C ATOM 45 OH TYR A 3 2.824 -2.491 10.338 1.00 0.00 O ATOM 0 H TYR A 3 1.997 -3.333 4.808 1.00 0.00 H new ATOM 0 HA TYR A 3 -0.753 -2.307 4.823 1.00 0.00 H new ATOM 0 HB2 TYR A 3 1.935 -0.882 4.512 1.00 0.00 H new ATOM 0 HB3 TYR A 3 0.458 -0.221 5.183 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.437 -1.750 7.294 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.613 -1.307 6.045 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.354 -2.359 9.621 1.00 0.00 H new ATOM 0 HE2 TYR A 3 4.390 -1.916 8.378 1.00 0.00 H new ATOM 0 HH TYR A 3 3.803 -2.475 10.367 1.00 0.00 H new ATOM 55 N TRP A 4 -0.264 -2.897 2.178 1.00 0.00 N ATOM 56 CA TRP A 4 -0.412 -2.732 0.742 1.00 0.00 C ATOM 57 C TRP A 4 -1.079 -1.379 0.487 1.00 0.00 C ATOM 58 O TRP A 4 -0.516 -0.524 -0.196 1.00 0.00 O ATOM 59 CB TRP A 4 -1.184 -3.903 0.132 1.00 0.00 C ATOM 60 CG TRP A 4 -0.427 -4.639 -0.976 1.00 0.00 C ATOM 61 CD1 TRP A 4 0.624 -4.205 -1.685 1.00 0.00 C ATOM 62 CD2 TRP A 4 -0.707 -5.964 -1.475 1.00 0.00 C ATOM 63 NE1 TRP A 4 1.040 -5.150 -2.601 1.00 0.00 N ATOM 64 CE2 TRP A 4 0.205 -6.253 -2.469 1.00 0.00 C ATOM 65 CE3 TRP A 4 -1.697 -6.888 -1.098 1.00 0.00 C ATOM 66 CZ2 TRP A 4 0.218 -7.466 -3.169 1.00 0.00 C ATOM 67 CZ3 TRP A 4 -1.672 -8.095 -1.807 1.00 0.00 C ATOM 68 CH2 TRP A 4 -0.760 -8.401 -2.811 1.00 0.00 C ATOM 0 H TRP A 4 -0.506 -3.824 2.528 1.00 0.00 H new ATOM 0 HA TRP A 4 0.561 -2.738 0.251 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.431 -4.612 0.922 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.127 -3.533 -0.271 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.087 -3.238 -1.556 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.817 -5.056 -3.255 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.420 -6.683 -0.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.943 -7.669 -3.943 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.413 -8.840 -1.557 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.806 -9.356 -3.313 1.00 0.00 H new ATOM 79 N LEU A 5 -2.268 -1.226 1.051 1.00 0.00 N ATOM 80 CA LEU A 5 -3.017 0.009 0.893 1.00 0.00 C ATOM 81 C LEU A 5 -3.454 0.154 -0.566 1.00 0.00 C ATOM 82 O LEU A 5 -3.987 1.190 -0.959 1.00 0.00 O ATOM 83 CB LEU A 5 -2.207 1.198 1.413 1.00 0.00 C ATOM 84 CG LEU A 5 -2.658 2.579 0.934 1.00 0.00 C ATOM 85 CD1 LEU A 5 -2.161 2.857 -0.486 1.00 0.00 C ATOM 86 CD2 LEU A 5 -4.177 2.730 1.049 1.00 0.00 C ATOM 0 H LEU A 5 -2.731 -1.936 1.618 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.924 -0.017 1.496 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.239 1.185 2.502 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.166 1.057 1.123 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.209 3.329 1.585 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.496 3.845 -0.802 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.072 2.820 -0.504 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.561 2.104 -1.165 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.471 3.721 0.702 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.665 1.971 0.437 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.477 2.606 2.089 1.00 0.00 H new ATOM 98 N ALA A 6 -3.211 -0.901 -1.330 1.00 0.00 N ATOM 99 CA ALA A 6 -3.572 -0.905 -2.738 1.00 0.00 C ATOM 100 C ALA A 6 -5.043 -0.510 -2.883 1.00 0.00 C ATOM 101 O ALA A 6 -5.927 -1.363 -2.832 1.00 0.00 O ATOM 102 CB ALA A 6 -3.276 -2.281 -3.337 1.00 0.00 C ATOM 0 H ALA A 6 -2.769 -1.759 -1.001 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.978 -0.175 -3.289 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.547 -2.284 -4.393 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.214 -2.502 -3.234 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.857 -3.039 -2.811 1.00 0.00 H new ATOM 108 N HIS A 7 -5.259 0.785 -3.062 1.00 0.00 N ATOM 109 CA HIS A 7 -6.608 1.304 -3.216 1.00 0.00 C ATOM 110 C HIS A 7 -6.658 2.256 -4.413 1.00 0.00 C ATOM 111 O HIS A 7 -7.256 1.937 -5.439 1.00 0.00 O ATOM 112 CB HIS A 7 -7.090 1.957 -1.919 1.00 0.00 C ATOM 113 CG HIS A 7 -7.513 3.398 -2.077 1.00 0.00 C ATOM 114 ND1 HIS A 7 -8.743 3.765 -2.594 1.00 0.00 N ATOM 115 CD2 HIS A 7 -6.858 4.557 -1.780 1.00 0.00 C ATOM 116 CE1 HIS A 7 -8.814 5.088 -2.604 1.00 0.00 C ATOM 117 NE2 HIS A 7 -7.645 5.577 -2.099 1.00 0.00 N ATOM 0 H HIS A 7 -4.523 1.490 -3.104 1.00 0.00 H new ATOM 0 HA HIS A 7 -7.296 0.484 -3.419 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -7.930 1.384 -1.526 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -6.292 1.902 -1.178 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -9.471 3.126 -2.913 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -5.867 4.632 -1.357 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -9.651 5.676 -2.951 1.00 0.00 H new ATOM 126 N ALA A 8 -6.022 3.406 -4.241 1.00 0.00 N ATOM 127 CA ALA A 8 -5.987 4.406 -5.294 1.00 0.00 C ATOM 128 C ALA A 8 -5.298 5.667 -4.771 1.00 0.00 C ATOM 129 O ALA A 8 -4.093 5.663 -4.522 1.00 0.00 O ATOM 130 CB ALA A 8 -7.410 4.680 -5.786 1.00 0.00 C ATOM 0 H ALA A 8 -5.527 3.667 -3.388 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.411 4.045 -6.146 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.384 5.430 -6.576 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.844 3.759 -6.175 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -8.017 5.046 -4.958 1.00 0.00 H new ATOM 136 N LYS A 9 -6.092 6.717 -4.619 1.00 0.00 N ATOM 137 CA LYS A 9 -5.573 7.983 -4.129 1.00 0.00 C ATOM 138 C LYS A 9 -4.204 8.246 -4.760 1.00 0.00 C ATOM 139 O LYS A 9 -3.181 8.188 -4.079 1.00 0.00 O ATOM 140 CB LYS A 9 -5.559 8.001 -2.600 1.00 0.00 C ATOM 141 CG LYS A 9 -4.556 9.029 -2.072 1.00 0.00 C ATOM 142 CD LYS A 9 -5.137 9.803 -0.887 1.00 0.00 C ATOM 143 CE LYS A 9 -5.276 8.902 0.341 1.00 0.00 C ATOM 144 NZ LYS A 9 -4.852 9.621 1.563 1.00 0.00 N ATOM 0 H LYS A 9 -7.091 6.717 -4.826 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.225 8.803 -4.428 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.556 8.235 -2.227 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.302 7.011 -2.224 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.639 8.525 -1.767 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.288 9.723 -2.868 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.493 10.650 -0.650 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.112 10.210 -1.156 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.311 8.576 0.445 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.671 8.005 0.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.953 8.995 2.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.858 9.911 1.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.447 10.464 1.694 1.00 0.00 H new ATOM 158 N ALA A 10 -4.229 8.531 -6.054 1.00 0.00 N ATOM 159 CA ALA A 10 -3.002 8.803 -6.784 1.00 0.00 C ATOM 160 C ALA A 10 -2.089 7.578 -6.713 1.00 0.00 C ATOM 161 O ALA A 10 -0.978 7.656 -6.192 1.00 0.00 O ATOM 162 CB ALA A 10 -2.338 10.059 -6.215 1.00 0.00 C ATOM 0 H ALA A 10 -5.079 8.579 -6.615 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.215 8.994 -7.836 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.418 10.264 -6.762 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.016 10.906 -6.316 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.107 9.903 -5.161 1.00 0.00 H new ATOM 168 N GLY A 11 -2.592 6.474 -7.246 1.00 0.00 N ATOM 169 CA GLY A 11 -1.835 5.233 -7.250 1.00 0.00 C ATOM 170 C GLY A 11 -1.043 5.070 -5.952 1.00 0.00 C ATOM 171 O GLY A 11 0.138 4.726 -5.980 1.00 0.00 O ATOM 0 H GLY A 11 -3.514 6.413 -7.678 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.514 4.389 -7.374 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.153 5.222 -8.100 1.00 0.00 H new ATOM 175 N TYR A 12 -1.725 5.323 -4.844 1.00 0.00 N ATOM 176 CA TYR A 12 -1.100 5.208 -3.538 1.00 0.00 C ATOM 177 C TYR A 12 -0.604 3.781 -3.290 1.00 0.00 C ATOM 178 O TYR A 12 0.149 3.537 -2.349 1.00 0.00 O ATOM 179 CB TYR A 12 -2.190 5.540 -2.517 1.00 0.00 C ATOM 180 CG TYR A 12 -1.669 5.747 -1.094 1.00 0.00 C ATOM 181 CD1 TYR A 12 -0.311 5.749 -0.850 1.00 0.00 C ATOM 182 CD2 TYR A 12 -2.557 5.931 -0.054 1.00 0.00 C ATOM 183 CE1 TYR A 12 0.180 5.944 0.489 1.00 0.00 C ATOM 184 CE2 TYR A 12 -2.066 6.126 1.286 1.00 0.00 C ATOM 185 CZ TYR A 12 -0.722 6.123 1.491 1.00 0.00 C ATOM 186 OH TYR A 12 -0.258 6.306 2.757 1.00 0.00 O ATOM 0 H TYR A 12 -2.704 5.607 -4.825 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.241 5.875 -3.465 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.710 6.443 -2.837 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -2.924 4.734 -2.510 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.384 5.604 -1.664 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -3.620 5.929 -0.245 1.00 0.00 H new ATOM 0 HE1 TYR A 12 1.240 5.948 0.693 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -2.750 6.271 2.109 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.014 6.422 3.369 1.00 0.00 H new ATOM 196 N ILE A 13 -1.047 2.878 -4.152 1.00 0.00 N ATOM 197 CA ILE A 13 -0.658 1.482 -4.039 1.00 0.00 C ATOM 198 C ILE A 13 0.865 1.389 -3.931 1.00 0.00 C ATOM 199 O ILE A 13 1.585 1.984 -4.731 1.00 0.00 O ATOM 200 CB ILE A 13 -1.244 0.667 -5.194 1.00 0.00 C ATOM 201 CG1 ILE A 13 -0.606 -0.722 -5.264 1.00 0.00 C ATOM 202 CG2 ILE A 13 -1.117 1.424 -6.518 1.00 0.00 C ATOM 203 CD1 ILE A 13 0.785 -0.655 -5.898 1.00 0.00 C ATOM 0 H ILE A 13 -1.671 3.085 -4.932 1.00 0.00 H new ATOM 0 HA ILE A 13 -1.070 1.044 -3.130 1.00 0.00 H new ATOM 0 HB ILE A 13 -2.308 0.523 -5.006 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -0.533 -1.143 -4.261 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.243 -1.390 -5.845 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -1.541 0.823 -7.323 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -1.655 2.370 -6.449 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -0.065 1.619 -6.726 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.216 -1.655 -5.936 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.705 -0.256 -6.909 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.426 -0.006 -5.301 1.00 0.00 H new ATOM 215 N VAL A 14 1.311 0.638 -2.935 1.00 0.00 N ATOM 216 CA VAL A 14 2.736 0.459 -2.712 1.00 0.00 C ATOM 217 C VAL A 14 3.080 -1.028 -2.808 1.00 0.00 C ATOM 218 O VAL A 14 2.254 -1.834 -3.234 1.00 0.00 O ATOM 219 CB VAL A 14 3.138 1.081 -1.373 1.00 0.00 C ATOM 220 CG1 VAL A 14 3.002 2.604 -1.413 1.00 0.00 C ATOM 221 CG2 VAL A 14 2.320 0.487 -0.225 1.00 0.00 C ATOM 0 H VAL A 14 0.711 0.146 -2.273 1.00 0.00 H new ATOM 0 HA VAL A 14 3.311 0.975 -3.481 1.00 0.00 H new ATOM 0 HB VAL A 14 4.187 0.843 -1.195 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.294 3.021 -0.449 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.648 3.007 -2.193 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.967 2.871 -1.625 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.626 0.946 0.715 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.261 0.679 -0.395 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.490 -0.589 -0.176 1.00 0.00 H new ATOM 231 N HIS A 15 4.301 -1.348 -2.404 1.00 0.00 N ATOM 232 CA HIS A 15 4.765 -2.724 -2.440 1.00 0.00 C ATOM 233 C HIS A 15 5.604 -3.015 -1.194 1.00 0.00 C ATOM 234 O HIS A 15 6.690 -3.583 -1.291 1.00 0.00 O ATOM 235 CB HIS A 15 5.516 -3.011 -3.741 1.00 0.00 C ATOM 236 CG HIS A 15 4.667 -2.880 -4.983 1.00 0.00 C ATOM 237 ND1 HIS A 15 5.038 -2.102 -6.066 1.00 0.00 N ATOM 238 CD2 HIS A 15 3.463 -3.436 -5.302 1.00 0.00 C ATOM 239 CE1 HIS A 15 4.092 -2.192 -6.989 1.00 0.00 C ATOM 240 NE2 HIS A 15 3.117 -3.019 -6.513 1.00 0.00 N ATOM 0 H HIS A 15 4.983 -0.677 -2.050 1.00 0.00 H new ATOM 0 HA HIS A 15 3.910 -3.400 -2.426 1.00 0.00 H new ATOM 0 HB2 HIS A 15 6.362 -2.328 -3.818 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.924 -4.021 -3.697 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.889 -4.102 -4.675 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.093 -1.698 -7.949 1.00 0.00 H new ATOM 0 HE2 HIS A 15 2.262 -3.275 -7.007 1.00 0.00 H new ATOM 249 N TRP A 16 5.067 -2.613 -0.051 1.00 0.00 N ATOM 250 CA TRP A 16 5.752 -2.824 1.213 1.00 0.00 C ATOM 251 C TRP A 16 5.786 -4.328 1.488 1.00 0.00 C ATOM 252 O TRP A 16 5.433 -5.129 0.623 1.00 0.00 O ATOM 253 CB TRP A 16 5.089 -2.025 2.336 1.00 0.00 C ATOM 254 CG TRP A 16 4.823 -0.560 1.985 1.00 0.00 C ATOM 255 CD1 TRP A 16 3.975 0.290 2.581 1.00 0.00 C ATOM 256 CD2 TRP A 16 5.445 0.197 0.926 1.00 0.00 C ATOM 257 NE1 TRP A 16 4.007 1.535 1.986 1.00 0.00 N ATOM 258 CE2 TRP A 16 4.929 1.477 0.948 1.00 0.00 C ATOM 259 CE3 TRP A 16 6.413 -0.186 -0.019 1.00 0.00 C ATOM 260 CZ2 TRP A 16 5.319 2.476 0.048 1.00 0.00 C ATOM 261 CZ3 TRP A 16 6.793 0.824 -0.911 1.00 0.00 C ATOM 262 CH2 TRP A 16 6.282 2.117 -0.902 1.00 0.00 C ATOM 0 H TRP A 16 4.165 -2.142 0.026 1.00 0.00 H new ATOM 0 HA TRP A 16 6.777 -2.457 1.162 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.145 -2.502 2.599 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.724 -2.066 3.221 1.00 0.00 H new ATOM 0 HD1 TRP A 16 3.346 0.033 3.421 1.00 0.00 H new ATOM 0 HE1 TRP A 16 3.455 2.348 2.258 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.831 -1.181 -0.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 4.899 3.470 0.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 7.535 0.582 -1.658 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.627 2.841 -1.625 1.00 0.00 H new ATOM 273 N THR A 17 6.213 -4.668 2.695 1.00 0.00 N ATOM 274 CA THR A 17 6.297 -6.062 3.095 1.00 0.00 C ATOM 275 C THR A 17 5.860 -6.226 4.552 1.00 0.00 C ATOM 276 O THR A 17 5.566 -5.243 5.230 1.00 0.00 O ATOM 277 CB THR A 17 7.724 -6.545 2.830 1.00 0.00 C ATOM 278 OG1 THR A 17 8.544 -5.480 3.304 1.00 0.00 O ATOM 279 CG2 THR A 17 8.047 -6.627 1.336 1.00 0.00 C ATOM 0 H THR A 17 6.505 -4.001 3.410 1.00 0.00 H new ATOM 0 HA THR A 17 5.616 -6.682 2.513 1.00 0.00 H new ATOM 0 HB THR A 17 7.866 -7.525 3.286 1.00 0.00 H new ATOM 0 HG1 THR A 17 9.487 -5.710 3.172 1.00 0.00 H new ATOM 0 HG21 THR A 17 9.072 -6.975 1.204 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.362 -7.324 0.853 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.938 -5.640 0.885 1.00 0.00 H new ATOM 287 N ALA A 18 5.832 -7.476 4.991 1.00 0.00 N ATOM 288 CA ALA A 18 5.437 -7.782 6.355 1.00 0.00 C ATOM 289 C ALA A 18 6.612 -7.508 7.296 1.00 0.00 C ATOM 290 O ALA A 18 6.907 -8.314 8.177 1.00 0.00 O ATOM 291 CB ALA A 18 4.953 -9.231 6.434 1.00 0.00 C ATOM 0 H ALA A 18 6.077 -8.289 4.426 1.00 0.00 H new ATOM 0 HA ALA A 18 4.610 -7.144 6.666 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.657 -9.460 7.458 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.099 -9.366 5.770 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.758 -9.901 6.131 1.00 0.00 H new