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 110:sc= 0.476 USER MOD Set 1.2: A 5 GLN : amide:sc= 0.649 X(o=1.1,f=1.4) USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ 154:sc= 0.00616 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) 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= -0.0193 X(o=-0.019,f=-0.0028) USER MOD Single : A 15 MET CE :methyl 176:sc= 0 (180deg=-0.0259) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc=-0.00791 X(o=-0.0079,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= -0.1 USER MOD Single : A 29 SER OG : rot 180:sc= 0.0982 USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.0856 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -22.712 4.726 0.509 1.00 0.00 N ATOM 2 CA GLN A 1 -22.016 3.403 0.503 1.00 0.00 C ATOM 3 C GLN A 1 -21.590 3.020 -0.923 1.00 0.00 C ATOM 4 O GLN A 1 -22.262 3.349 -1.885 1.00 0.00 O ATOM 5 CB GLN A 1 -23.007 2.380 1.081 1.00 0.00 C ATOM 6 CG GLN A 1 -22.520 1.899 2.453 1.00 0.00 C ATOM 7 CD GLN A 1 -23.554 0.965 3.093 1.00 0.00 C ATOM 8 OE1 GLN A 1 -23.368 -0.235 3.115 1.00 0.00 O ATOM 9 NE2 GLN A 1 -24.644 1.455 3.621 1.00 0.00 N ATOM 0 H1 GLN A 1 -23.357 4.775 1.324 1.00 0.00 H new ATOM 0 H2 GLN A 1 -22.008 5.488 0.578 1.00 0.00 H new ATOM 0 H3 GLN A 1 -23.256 4.836 -0.370 1.00 0.00 H new ATOM 0 HA GLN A 1 -21.106 3.436 1.102 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -23.995 2.830 1.174 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -23.105 1.532 0.403 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -21.568 1.378 2.346 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -22.343 2.756 3.103 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -24.809 2.461 3.608 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -25.330 0.831 4.047 1.00 0.00 H new ATOM 20 N THR A 2 -20.481 2.330 -1.057 1.00 0.00 N ATOM 21 CA THR A 2 -19.977 1.905 -2.405 1.00 0.00 C ATOM 22 C THR A 2 -19.127 0.635 -2.310 1.00 0.00 C ATOM 23 O THR A 2 -19.364 -0.315 -3.033 1.00 0.00 O ATOM 24 CB THR A 2 -19.097 3.022 -2.996 1.00 0.00 C ATOM 25 OG1 THR A 2 -19.631 4.316 -2.740 1.00 0.00 O ATOM 26 CG2 THR A 2 -18.954 2.814 -4.508 1.00 0.00 C ATOM 0 H THR A 2 -19.894 2.038 -0.276 1.00 0.00 H new ATOM 0 HA THR A 2 -20.843 1.709 -3.037 1.00 0.00 H new ATOM 0 HB THR A 2 -18.121 2.967 -2.513 1.00 0.00 H new ATOM 0 HG1 THR A 2 -19.062 4.782 -2.092 1.00 0.00 H new ATOM 0 HG21 THR A 2 -18.331 3.604 -4.927 1.00 0.00 H new ATOM 0 HG22 THR A 2 -18.490 1.846 -4.700 1.00 0.00 H new ATOM 0 HG23 THR A 2 -19.939 2.843 -4.974 1.00 0.00 H new ATOM 34 N ASN A 3 -18.146 0.657 -1.436 1.00 0.00 N ATOM 35 CA ASN A 3 -17.179 -0.462 -1.187 1.00 0.00 C ATOM 36 C ASN A 3 -16.042 -0.363 -2.208 1.00 0.00 C ATOM 37 O ASN A 3 -14.889 -0.461 -1.836 1.00 0.00 O ATOM 38 CB ASN A 3 -17.912 -1.812 -1.226 1.00 0.00 C ATOM 39 CG ASN A 3 -17.298 -2.782 -0.210 1.00 0.00 C ATOM 40 OD1 ASN A 3 -16.139 -3.128 -0.309 1.00 0.00 O ATOM 41 ND2 ASN A 3 -18.022 -3.245 0.773 1.00 0.00 N ATOM 0 H ASN A 3 -17.968 1.468 -0.844 1.00 0.00 H new ATOM 0 HA ASN A 3 -16.739 -0.383 -0.193 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -18.969 -1.666 -1.006 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -17.851 -2.238 -2.228 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -17.612 -3.891 1.448 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -18.997 -2.961 0.866 1.00 0.00 H new ATOM 48 N TRP A 4 -16.359 -0.155 -3.463 1.00 0.00 N ATOM 49 CA TRP A 4 -15.317 -0.024 -4.533 1.00 0.00 C ATOM 50 C TRP A 4 -14.516 1.243 -4.222 1.00 0.00 C ATOM 51 O TRP A 4 -13.303 1.200 -4.175 1.00 0.00 O ATOM 52 CB TRP A 4 -16.047 0.146 -5.870 1.00 0.00 C ATOM 53 CG TRP A 4 -16.688 -1.133 -6.308 1.00 0.00 C ATOM 54 CD1 TRP A 4 -18.018 -1.307 -6.477 1.00 0.00 C ATOM 55 CD2 TRP A 4 -16.062 -2.408 -6.635 1.00 0.00 C ATOM 56 NE1 TRP A 4 -18.252 -2.605 -6.887 1.00 0.00 N ATOM 57 CE2 TRP A 4 -17.079 -3.324 -6.998 1.00 0.00 C ATOM 58 CE3 TRP A 4 -14.730 -2.854 -6.651 1.00 0.00 C ATOM 59 CZ2 TRP A 4 -16.780 -4.639 -7.365 1.00 0.00 C ATOM 60 CZ3 TRP A 4 -14.427 -4.172 -7.018 1.00 0.00 C ATOM 61 CH2 TRP A 4 -15.447 -5.063 -7.375 1.00 0.00 C ATOM 0 H TRP A 4 -17.318 -0.068 -3.799 1.00 0.00 H new ATOM 0 HA TRP A 4 -14.657 -0.890 -4.578 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -16.807 0.922 -5.775 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -15.342 0.481 -6.631 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -18.775 -0.553 -6.317 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -19.178 -2.985 -7.084 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -13.934 -2.177 -6.379 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -17.571 -5.322 -7.638 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -13.399 -4.503 -7.026 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -15.205 -6.077 -7.658 1.00 0.00 H new ATOM 72 N GLN A 5 -15.195 2.346 -4.002 1.00 0.00 N ATOM 73 CA GLN A 5 -14.506 3.635 -3.674 1.00 0.00 C ATOM 74 C GLN A 5 -13.643 3.429 -2.419 1.00 0.00 C ATOM 75 O GLN A 5 -12.539 3.934 -2.357 1.00 0.00 O ATOM 76 CB GLN A 5 -15.610 4.672 -3.435 1.00 0.00 C ATOM 77 CG GLN A 5 -16.077 5.237 -4.781 1.00 0.00 C ATOM 78 CD GLN A 5 -16.932 6.489 -4.569 1.00 0.00 C ATOM 79 OE1 GLN A 5 -16.490 7.587 -4.841 1.00 0.00 O ATOM 80 NE2 GLN A 5 -18.143 6.384 -4.094 1.00 0.00 N ATOM 0 H GLN A 5 -16.213 2.407 -4.037 1.00 0.00 H new ATOM 0 HA GLN A 5 -13.849 3.973 -4.475 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -16.448 4.213 -2.910 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -15.238 5.476 -2.800 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -15.213 5.480 -5.400 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -16.652 4.483 -5.319 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -18.522 5.466 -3.863 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -18.710 7.220 -3.954 1.00 0.00 H new ATOM 89 N LYS A 6 -14.123 2.686 -1.442 1.00 0.00 N ATOM 90 CA LYS A 6 -13.322 2.434 -0.204 1.00 0.00 C ATOM 91 C LYS A 6 -12.180 1.463 -0.546 1.00 0.00 C ATOM 92 O LYS A 6 -11.097 1.596 -0.005 1.00 0.00 O ATOM 93 CB LYS A 6 -14.293 1.864 0.839 1.00 0.00 C ATOM 94 CG LYS A 6 -14.826 3.014 1.702 1.00 0.00 C ATOM 95 CD LYS A 6 -16.204 2.668 2.279 1.00 0.00 C ATOM 96 CE LYS A 6 -16.478 3.508 3.535 1.00 0.00 C ATOM 97 NZ LYS A 6 -16.857 4.885 3.087 1.00 0.00 N ATOM 0 H LYS A 6 -15.042 2.243 -1.454 1.00 0.00 H new ATOM 0 HA LYS A 6 -12.862 3.337 0.197 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -15.118 1.350 0.345 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.786 1.128 1.463 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -14.128 3.219 2.514 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -14.895 3.922 1.103 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -16.976 2.854 1.533 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -16.247 1.607 2.525 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -17.279 3.064 4.125 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -15.594 3.543 4.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -17.049 5.480 3.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -16.076 5.299 2.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -17.709 4.835 2.493 1.00 0.00 H new ATOM 111 N LEU A 7 -12.404 0.517 -1.436 1.00 0.00 N ATOM 112 CA LEU A 7 -11.336 -0.453 -1.833 1.00 0.00 C ATOM 113 C LEU A 7 -10.245 0.326 -2.579 1.00 0.00 C ATOM 114 O LEU A 7 -9.083 0.062 -2.363 1.00 0.00 O ATOM 115 CB LEU A 7 -11.996 -1.491 -2.756 1.00 0.00 C ATOM 116 CG LEU A 7 -11.020 -2.568 -3.266 1.00 0.00 C ATOM 117 CD1 LEU A 7 -10.192 -2.033 -4.438 1.00 0.00 C ATOM 118 CD2 LEU A 7 -10.074 -3.055 -2.160 1.00 0.00 C ATOM 0 H LEU A 7 -13.297 0.378 -1.908 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.886 -0.955 -0.977 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -12.812 -1.976 -2.220 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -12.437 -0.978 -3.610 1.00 0.00 H new ATOM 0 HG LEU A 7 -11.625 -3.413 -3.597 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.508 -2.808 -4.784 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.857 -1.745 -5.252 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.620 -1.164 -4.113 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.403 -3.814 -2.563 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.489 -2.215 -1.786 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.657 -3.483 -1.345 1.00 0.00 H new ATOM 130 N GLU A 8 -10.601 1.264 -3.430 1.00 0.00 N ATOM 131 CA GLU A 8 -9.580 2.063 -4.182 1.00 0.00 C ATOM 132 C GLU A 8 -8.723 2.842 -3.173 1.00 0.00 C ATOM 133 O GLU A 8 -7.515 2.885 -3.313 1.00 0.00 O ATOM 134 CB GLU A 8 -10.351 2.999 -5.122 1.00 0.00 C ATOM 135 CG GLU A 8 -11.103 2.187 -6.187 1.00 0.00 C ATOM 136 CD GLU A 8 -10.171 1.749 -7.320 1.00 0.00 C ATOM 137 OE1 GLU A 8 -9.445 0.784 -7.141 1.00 0.00 O ATOM 138 OE2 GLU A 8 -10.204 2.390 -8.355 1.00 0.00 O ATOM 0 H GLU A 8 -11.569 1.511 -3.637 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.908 1.436 -4.768 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.057 3.600 -4.549 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.660 3.691 -5.604 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -11.554 1.309 -5.725 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -11.917 2.786 -6.595 1.00 0.00 H new ATOM 145 N VAL A 9 -9.331 3.434 -2.164 1.00 0.00 N ATOM 146 CA VAL A 9 -8.560 4.196 -1.126 1.00 0.00 C ATOM 147 C VAL A 9 -7.670 3.167 -0.411 1.00 0.00 C ATOM 148 O VAL A 9 -6.486 3.387 -0.234 1.00 0.00 O ATOM 149 CB VAL A 9 -9.595 4.820 -0.172 1.00 0.00 C ATOM 150 CG1 VAL A 9 -8.910 5.505 1.016 1.00 0.00 C ATOM 151 CG2 VAL A 9 -10.429 5.866 -0.919 1.00 0.00 C ATOM 0 H VAL A 9 -10.340 3.420 -2.017 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.935 4.992 -1.531 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.233 4.016 0.196 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.666 5.936 1.672 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.324 4.772 1.570 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.253 6.294 0.651 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.159 6.303 -0.238 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.774 6.649 -1.300 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.948 5.391 -1.751 1.00 0.00 H new ATOM 161 N PHE A 10 -8.255 2.050 -0.026 1.00 0.00 N ATOM 162 CA PHE A 10 -7.524 0.941 0.667 1.00 0.00 C ATOM 163 C PHE A 10 -6.363 0.485 -0.231 1.00 0.00 C ATOM 164 O PHE A 10 -5.241 0.363 0.221 1.00 0.00 O ATOM 165 CB PHE A 10 -8.563 -0.185 0.823 1.00 0.00 C ATOM 166 CG PHE A 10 -7.916 -1.509 1.176 1.00 0.00 C ATOM 167 CD1 PHE A 10 -7.477 -2.377 0.165 1.00 0.00 C ATOM 168 CD2 PHE A 10 -7.756 -1.867 2.518 1.00 0.00 C ATOM 169 CE1 PHE A 10 -6.881 -3.598 0.502 1.00 0.00 C ATOM 170 CE2 PHE A 10 -7.160 -3.088 2.856 1.00 0.00 C ATOM 171 CZ PHE A 10 -6.722 -3.954 1.847 1.00 0.00 C ATOM 0 H PHE A 10 -9.246 1.860 -0.172 1.00 0.00 H new ATOM 0 HA PHE A 10 -7.109 1.234 1.631 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -9.279 0.087 1.599 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -9.124 -0.292 -0.105 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.599 -2.103 -0.873 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.093 -1.199 3.297 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.543 -4.266 -0.276 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.038 -3.361 3.894 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.262 -4.896 2.106 1.00 0.00 H new ATOM 181 N TRP A 11 -6.660 0.243 -1.487 1.00 0.00 N ATOM 182 CA TRP A 11 -5.656 -0.210 -2.497 1.00 0.00 C ATOM 183 C TRP A 11 -4.476 0.758 -2.557 1.00 0.00 C ATOM 184 O TRP A 11 -3.343 0.329 -2.494 1.00 0.00 O ATOM 185 CB TRP A 11 -6.347 -0.200 -3.867 1.00 0.00 C ATOM 186 CG TRP A 11 -6.126 -1.472 -4.620 1.00 0.00 C ATOM 187 CD1 TRP A 11 -7.058 -2.008 -5.431 1.00 0.00 C ATOM 188 CD2 TRP A 11 -4.970 -2.363 -4.674 1.00 0.00 C ATOM 189 NE1 TRP A 11 -6.565 -3.174 -5.981 1.00 0.00 N ATOM 190 CE2 TRP A 11 -5.281 -3.437 -5.546 1.00 0.00 C ATOM 191 CE3 TRP A 11 -3.702 -2.356 -4.066 1.00 0.00 C ATOM 192 CZ2 TRP A 11 -4.361 -4.460 -5.800 1.00 0.00 C ATOM 193 CZ3 TRP A 11 -2.779 -3.378 -4.318 1.00 0.00 C ATOM 194 CH2 TRP A 11 -3.106 -4.429 -5.182 1.00 0.00 C ATOM 0 H TRP A 11 -7.601 0.347 -1.866 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.289 -1.200 -2.228 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -7.417 -0.041 -3.731 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -5.972 0.638 -4.455 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -8.036 -1.591 -5.621 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -7.084 -3.767 -6.628 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -3.437 -1.552 -3.396 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -4.618 -5.268 -6.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -1.809 -3.355 -3.843 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -2.390 -5.215 -5.372 1.00 0.00 H new ATOM 205 N ALA A 12 -4.733 2.040 -2.681 1.00 0.00 N ATOM 206 CA ALA A 12 -3.614 3.030 -2.749 1.00 0.00 C ATOM 207 C ALA A 12 -2.717 2.894 -1.510 1.00 0.00 C ATOM 208 O ALA A 12 -1.508 2.866 -1.634 1.00 0.00 O ATOM 209 CB ALA A 12 -4.244 4.424 -2.830 1.00 0.00 C ATOM 0 H ALA A 12 -5.669 2.441 -2.738 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.985 2.856 -3.622 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.457 5.176 -2.881 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.868 4.490 -3.721 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.856 4.599 -1.945 1.00 0.00 H new ATOM 215 N LYS A 13 -3.305 2.797 -0.338 1.00 0.00 N ATOM 216 CA LYS A 13 -2.520 2.645 0.929 1.00 0.00 C ATOM 217 C LYS A 13 -1.817 1.279 0.907 1.00 0.00 C ATOM 218 O LYS A 13 -0.675 1.170 1.307 1.00 0.00 O ATOM 219 CB LYS A 13 -3.541 2.718 2.071 1.00 0.00 C ATOM 220 CG LYS A 13 -2.818 2.931 3.404 1.00 0.00 C ATOM 221 CD LYS A 13 -3.762 2.623 4.570 1.00 0.00 C ATOM 222 CE LYS A 13 -4.496 3.898 5.003 1.00 0.00 C ATOM 223 NZ LYS A 13 -5.432 3.490 6.093 1.00 0.00 N ATOM 0 H LYS A 13 -4.316 2.817 -0.206 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.758 3.415 1.049 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.241 3.534 1.893 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.125 1.799 2.107 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.940 2.287 3.457 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.464 3.960 3.474 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.483 1.862 4.273 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.197 2.217 5.409 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.792 4.652 5.356 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.040 4.337 4.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.960 4.322 6.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.099 2.779 5.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.890 3.084 6.882 1.00 0.00 H new ATOM 237 N HIS A 14 -2.498 0.257 0.435 1.00 0.00 N ATOM 238 CA HIS A 14 -1.915 -1.118 0.354 1.00 0.00 C ATOM 239 C HIS A 14 -0.743 -1.093 -0.637 1.00 0.00 C ATOM 240 O HIS A 14 0.305 -1.640 -0.350 1.00 0.00 O ATOM 241 CB HIS A 14 -3.049 -2.027 -0.138 1.00 0.00 C ATOM 242 CG HIS A 14 -2.659 -3.469 0.031 1.00 0.00 C ATOM 243 ND1 HIS A 14 -3.175 -4.256 1.045 1.00 0.00 N ATOM 244 CD2 HIS A 14 -1.804 -4.278 -0.677 1.00 0.00 C ATOM 245 CE1 HIS A 14 -2.633 -5.480 0.923 1.00 0.00 C ATOM 246 NE2 HIS A 14 -1.790 -5.550 -0.110 1.00 0.00 N ATOM 0 H HIS A 14 -3.457 0.325 0.095 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.532 -1.477 1.309 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.961 -1.820 0.421 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.264 -1.820 -1.186 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.231 -3.974 -1.541 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -2.853 -6.307 1.581 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -1.252 -6.360 -0.418 1.00 0.00 H new ATOM 254 N MET A 15 -0.914 -0.458 -1.778 1.00 0.00 N ATOM 255 CA MET A 15 0.180 -0.371 -2.797 1.00 0.00 C ATOM 256 C MET A 15 1.314 0.458 -2.180 1.00 0.00 C ATOM 257 O MET A 15 2.460 0.058 -2.237 1.00 0.00 O ATOM 258 CB MET A 15 -0.405 0.323 -4.036 1.00 0.00 C ATOM 259 CG MET A 15 0.374 -0.104 -5.287 1.00 0.00 C ATOM 260 SD MET A 15 -0.769 -0.723 -6.547 1.00 0.00 S ATOM 261 CE MET A 15 -0.165 -2.429 -6.604 1.00 0.00 C ATOM 0 H MET A 15 -1.780 0.009 -2.047 1.00 0.00 H new ATOM 0 HA MET A 15 0.569 -1.347 -3.085 1.00 0.00 H new ATOM 0 HB2 MET A 15 -1.458 0.064 -4.146 1.00 0.00 H new ATOM 0 HB3 MET A 15 -0.354 1.405 -3.916 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.938 0.742 -5.680 1.00 0.00 H new ATOM 0 HG3 MET A 15 1.097 -0.878 -5.029 1.00 0.00 H new ATOM 0 HE1 MET A 15 -0.789 -3.014 -7.280 1.00 0.00 H new ATOM 0 HE2 MET A 15 0.865 -2.439 -6.962 1.00 0.00 H new ATOM 0 HE3 MET A 15 -0.206 -2.863 -5.605 1.00 0.00 H new ATOM 271 N TRP A 16 0.996 1.589 -1.582 1.00 0.00 N ATOM 272 CA TRP A 16 2.038 2.451 -0.936 1.00 0.00 C ATOM 273 C TRP A 16 2.701 1.644 0.188 1.00 0.00 C ATOM 274 O TRP A 16 3.896 1.745 0.386 1.00 0.00 O ATOM 275 CB TRP A 16 1.321 3.694 -0.387 1.00 0.00 C ATOM 276 CG TRP A 16 2.143 4.927 -0.610 1.00 0.00 C ATOM 277 CD1 TRP A 16 2.321 5.909 0.302 1.00 0.00 C ATOM 278 CD2 TRP A 16 2.895 5.333 -1.792 1.00 0.00 C ATOM 279 NE1 TRP A 16 3.131 6.891 -0.240 1.00 0.00 N ATOM 280 CE2 TRP A 16 3.512 6.581 -1.530 1.00 0.00 C ATOM 281 CE3 TRP A 16 3.097 4.744 -3.049 1.00 0.00 C ATOM 282 CZ2 TRP A 16 4.302 7.220 -2.491 1.00 0.00 C ATOM 283 CZ3 TRP A 16 3.889 5.380 -4.015 1.00 0.00 C ATOM 284 CH2 TRP A 16 4.491 6.614 -3.738 1.00 0.00 C ATOM 0 H TRP A 16 0.045 1.952 -1.515 1.00 0.00 H new ATOM 0 HA TRP A 16 2.814 2.761 -1.636 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.352 3.805 -0.874 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.129 3.567 0.679 1.00 0.00 H new ATOM 0 HD1 TRP A 16 1.898 5.924 1.296 1.00 0.00 H new ATOM 0 HE1 TRP A 16 3.412 7.739 0.253 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.638 3.793 -3.274 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 4.762 8.172 -2.273 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.036 4.916 -4.979 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.101 7.098 -4.487 1.00 0.00 H new ATOM 295 N ASN A 17 1.936 0.846 0.901 1.00 0.00 N ATOM 296 CA ASN A 17 2.493 0.009 2.006 1.00 0.00 C ATOM 297 C ASN A 17 3.504 -0.969 1.394 1.00 0.00 C ATOM 298 O ASN A 17 4.580 -1.143 1.934 1.00 0.00 O ATOM 299 CB ASN A 17 1.307 -0.732 2.637 1.00 0.00 C ATOM 300 CG ASN A 17 1.814 -1.717 3.691 1.00 0.00 C ATOM 301 OD1 ASN A 17 2.516 -1.328 4.601 1.00 0.00 O ATOM 302 ND2 ASN A 17 1.499 -2.981 3.619 1.00 0.00 N ATOM 0 H ASN A 17 0.932 0.741 0.757 1.00 0.00 H new ATOM 0 HA ASN A 17 3.004 0.597 2.769 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.621 -0.018 3.093 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.748 -1.264 1.868 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.842 -3.633 4.324 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.909 -3.317 2.858 1.00 0.00 H new ATOM 309 N PHE A 18 3.161 -1.581 0.279 1.00 0.00 N ATOM 310 CA PHE A 18 4.083 -2.540 -0.411 1.00 0.00 C ATOM 311 C PHE A 18 5.396 -1.787 -0.691 1.00 0.00 C ATOM 312 O PHE A 18 6.475 -2.307 -0.475 1.00 0.00 O ATOM 313 CB PHE A 18 3.361 -2.925 -1.712 1.00 0.00 C ATOM 314 CG PHE A 18 4.228 -3.822 -2.565 1.00 0.00 C ATOM 315 CD1 PHE A 18 4.430 -5.162 -2.210 1.00 0.00 C ATOM 316 CD2 PHE A 18 4.834 -3.305 -3.717 1.00 0.00 C ATOM 317 CE1 PHE A 18 5.235 -5.982 -3.008 1.00 0.00 C ATOM 318 CE2 PHE A 18 5.639 -4.126 -4.514 1.00 0.00 C ATOM 319 CZ PHE A 18 5.840 -5.465 -4.159 1.00 0.00 C ATOM 0 H PHE A 18 2.263 -1.451 -0.188 1.00 0.00 H new ATOM 0 HA PHE A 18 4.319 -3.434 0.167 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.426 -3.433 -1.477 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.103 -2.025 -2.270 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.965 -5.562 -1.321 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.680 -2.272 -3.990 1.00 0.00 H new ATOM 0 HE1 PHE A 18 5.390 -7.015 -2.735 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.105 -3.727 -5.403 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.462 -6.099 -4.773 1.00 0.00 H new ATOM 329 N ILE A 19 5.275 -0.561 -1.154 1.00 0.00 N ATOM 330 CA ILE A 19 6.454 0.309 -1.459 1.00 0.00 C ATOM 331 C ILE A 19 7.243 0.535 -0.160 1.00 0.00 C ATOM 332 O ILE A 19 8.455 0.485 -0.190 1.00 0.00 O ATOM 333 CB ILE A 19 5.851 1.592 -2.065 1.00 0.00 C ATOM 334 CG1 ILE A 19 5.782 1.427 -3.587 1.00 0.00 C ATOM 335 CG2 ILE A 19 6.654 2.855 -1.727 1.00 0.00 C ATOM 336 CD1 ILE A 19 4.389 1.805 -4.095 1.00 0.00 C ATOM 0 H ILE A 19 4.375 -0.117 -1.338 1.00 0.00 H new ATOM 0 HA ILE A 19 7.168 -0.118 -2.163 1.00 0.00 H new ATOM 0 HB ILE A 19 4.860 1.725 -1.632 1.00 0.00 H new ATOM 0 HG12 ILE A 19 6.534 2.056 -4.063 1.00 0.00 H new ATOM 0 HG13 ILE A 19 6.010 0.396 -3.859 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.177 3.722 -2.183 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.688 2.986 -0.645 1.00 0.00 H new ATOM 0 HG23 ILE A 19 7.669 2.755 -2.112 1.00 0.00 H new ATOM 0 HD11 ILE A 19 4.351 1.684 -5.178 1.00 0.00 H new ATOM 0 HD12 ILE A 19 3.645 1.158 -3.631 1.00 0.00 H new ATOM 0 HD13 ILE A 19 4.177 2.843 -3.838 1.00 0.00 H new ATOM 348 N SER A 20 6.575 0.765 0.952 1.00 0.00 N ATOM 349 CA SER A 20 7.273 0.983 2.262 1.00 0.00 C ATOM 350 C SER A 20 8.120 -0.248 2.622 1.00 0.00 C ATOM 351 O SER A 20 9.205 -0.102 3.157 1.00 0.00 O ATOM 352 CB SER A 20 6.183 1.209 3.315 1.00 0.00 C ATOM 353 OG SER A 20 6.060 2.603 3.559 1.00 0.00 O ATOM 0 H SER A 20 5.557 0.811 1.005 1.00 0.00 H new ATOM 0 HA SER A 20 7.944 1.840 2.210 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.233 0.802 2.968 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.436 0.686 4.237 1.00 0.00 H new ATOM 0 HG SER A 20 5.363 2.757 4.231 1.00 0.00 H new ATOM 359 N GLY A 21 7.642 -1.440 2.329 1.00 0.00 N ATOM 360 CA GLY A 21 8.408 -2.688 2.637 1.00 0.00 C ATOM 361 C GLY A 21 9.704 -2.672 1.819 1.00 0.00 C ATOM 362 O GLY A 21 10.777 -2.872 2.358 1.00 0.00 O ATOM 0 H GLY A 21 6.739 -1.598 1.882 1.00 0.00 H new ATOM 0 HA2 GLY A 21 8.632 -2.743 3.702 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.814 -3.568 2.391 1.00 0.00 H new ATOM 366 N ILE A 22 9.598 -2.424 0.532 1.00 0.00 N ATOM 367 CA ILE A 22 10.810 -2.375 -0.347 1.00 0.00 C ATOM 368 C ILE A 22 11.647 -1.140 0.034 1.00 0.00 C ATOM 369 O ILE A 22 12.858 -1.227 0.065 1.00 0.00 O ATOM 370 CB ILE A 22 10.286 -2.351 -1.796 1.00 0.00 C ATOM 371 CG1 ILE A 22 9.913 -3.777 -2.224 1.00 0.00 C ATOM 372 CG2 ILE A 22 11.349 -1.824 -2.766 1.00 0.00 C ATOM 373 CD1 ILE A 22 8.397 -3.972 -2.182 1.00 0.00 C ATOM 0 H ILE A 22 8.715 -2.252 0.051 1.00 0.00 H new ATOM 0 HA ILE A 22 11.472 -3.233 -0.231 1.00 0.00 H new ATOM 0 HB ILE A 22 9.418 -1.692 -1.827 1.00 0.00 H new ATOM 0 HG12 ILE A 22 10.282 -3.968 -3.232 1.00 0.00 H new ATOM 0 HG13 ILE A 22 10.396 -4.498 -1.565 1.00 0.00 H new ATOM 0 HG21 ILE A 22 10.947 -1.820 -3.779 1.00 0.00 H new ATOM 0 HG22 ILE A 22 11.629 -0.809 -2.483 1.00 0.00 H new ATOM 0 HG23 ILE A 22 12.228 -2.467 -2.727 1.00 0.00 H new ATOM 0 HD11 ILE A 22 8.152 -4.989 -2.489 1.00 0.00 H new ATOM 0 HD12 ILE A 22 8.036 -3.802 -1.168 1.00 0.00 H new ATOM 0 HD13 ILE A 22 7.920 -3.264 -2.860 1.00 0.00 H new ATOM 385 N GLN A 23 11.020 -0.017 0.328 1.00 0.00 N ATOM 386 CA GLN A 23 11.758 1.230 0.722 1.00 0.00 C ATOM 387 C GLN A 23 12.621 0.941 1.959 1.00 0.00 C ATOM 388 O GLN A 23 13.763 1.356 2.035 1.00 0.00 O ATOM 389 CB GLN A 23 10.696 2.300 1.025 1.00 0.00 C ATOM 390 CG GLN A 23 11.160 3.685 0.559 1.00 0.00 C ATOM 391 CD GLN A 23 10.027 4.394 -0.194 1.00 0.00 C ATOM 392 OE1 GLN A 23 9.280 5.156 0.387 1.00 0.00 O ATOM 393 NE2 GLN A 23 9.857 4.185 -1.471 1.00 0.00 N ATOM 0 H GLN A 23 10.005 0.086 0.310 1.00 0.00 H new ATOM 0 HA GLN A 23 12.422 1.576 -0.070 1.00 0.00 H new ATOM 0 HB2 GLN A 23 9.761 2.040 0.528 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.493 2.322 2.096 1.00 0.00 H new ATOM 0 HG2 GLN A 23 11.466 4.283 1.418 1.00 0.00 H new ATOM 0 HG3 GLN A 23 12.032 3.587 -0.088 1.00 0.00 H new ATOM 0 HE21 GLN A 23 10.477 3.548 -1.970 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.104 4.659 -1.970 1.00 0.00 H new ATOM 402 N TYR A 24 12.063 0.223 2.904 1.00 0.00 N ATOM 403 CA TYR A 24 12.787 -0.147 4.162 1.00 0.00 C ATOM 404 C TYR A 24 14.024 -0.980 3.786 1.00 0.00 C ATOM 405 O TYR A 24 15.104 -0.722 4.280 1.00 0.00 O ATOM 406 CB TYR A 24 11.778 -0.943 5.008 1.00 0.00 C ATOM 407 CG TYR A 24 12.481 -1.715 6.103 1.00 0.00 C ATOM 408 CD1 TYR A 24 12.990 -1.049 7.224 1.00 0.00 C ATOM 409 CD2 TYR A 24 12.624 -3.103 5.987 1.00 0.00 C ATOM 410 CE1 TYR A 24 13.642 -1.773 8.228 1.00 0.00 C ATOM 411 CE2 TYR A 24 13.276 -3.826 6.990 1.00 0.00 C ATOM 412 CZ TYR A 24 13.785 -3.160 8.110 1.00 0.00 C ATOM 413 OH TYR A 24 14.428 -3.874 9.099 1.00 0.00 O ATOM 0 H TYR A 24 11.108 -0.132 2.854 1.00 0.00 H new ATOM 0 HA TYR A 24 13.142 0.714 4.729 1.00 0.00 H new ATOM 0 HB2 TYR A 24 11.049 -0.262 5.448 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.225 -1.632 4.369 1.00 0.00 H new ATOM 0 HD1 TYR A 24 12.880 0.022 7.314 1.00 0.00 H new ATOM 0 HD2 TYR A 24 12.230 -3.615 5.122 1.00 0.00 H new ATOM 0 HE1 TYR A 24 14.035 -1.261 9.094 1.00 0.00 H new ATOM 0 HE2 TYR A 24 13.387 -4.897 6.900 1.00 0.00 H new ATOM 0 HH TYR A 24 14.440 -4.825 8.861 1.00 0.00 H new ATOM 423 N LEU A 25 13.859 -1.956 2.919 1.00 0.00 N ATOM 424 CA LEU A 25 14.994 -2.826 2.472 1.00 0.00 C ATOM 425 C LEU A 25 16.008 -2.002 1.663 1.00 0.00 C ATOM 426 O LEU A 25 17.197 -2.203 1.803 1.00 0.00 O ATOM 427 CB LEU A 25 14.381 -3.926 1.595 1.00 0.00 C ATOM 428 CG LEU A 25 14.217 -5.219 2.401 1.00 0.00 C ATOM 429 CD1 LEU A 25 12.795 -5.306 2.959 1.00 0.00 C ATOM 430 CD2 LEU A 25 14.472 -6.425 1.492 1.00 0.00 C ATOM 0 H LEU A 25 12.962 -2.189 2.494 1.00 0.00 H new ATOM 0 HA LEU A 25 15.524 -3.252 3.324 1.00 0.00 H new ATOM 0 HB2 LEU A 25 13.412 -3.601 1.216 1.00 0.00 H new ATOM 0 HB3 LEU A 25 15.018 -4.107 0.729 1.00 0.00 H new ATOM 0 HG LEU A 25 14.932 -5.218 3.224 1.00 0.00 H new ATOM 0 HD11 LEU A 25 12.684 -6.227 3.531 1.00 0.00 H new ATOM 0 HD12 LEU A 25 12.606 -4.451 3.608 1.00 0.00 H new ATOM 0 HD13 LEU A 25 12.080 -5.302 2.136 1.00 0.00 H new ATOM 0 HD21 LEU A 25 14.355 -7.344 2.066 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.757 -6.418 0.669 1.00 0.00 H new ATOM 0 HD23 LEU A 25 15.485 -6.372 1.093 1.00 0.00 H new ATOM 442 N ALA A 26 15.547 -1.088 0.834 1.00 0.00 N ATOM 443 CA ALA A 26 16.457 -0.229 0.003 1.00 0.00 C ATOM 444 C ALA A 26 17.528 0.441 0.882 1.00 0.00 C ATOM 445 O ALA A 26 18.685 0.487 0.507 1.00 0.00 O ATOM 446 CB ALA A 26 15.564 0.825 -0.660 1.00 0.00 C ATOM 0 H ALA A 26 14.554 -0.899 0.697 1.00 0.00 H new ATOM 0 HA ALA A 26 16.987 -0.823 -0.742 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.175 1.481 -1.280 1.00 0.00 H new ATOM 0 HB2 ALA A 26 14.817 0.330 -1.281 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.064 1.414 0.109 1.00 0.00 H new ATOM 452 N GLY A 27 17.146 0.943 2.034 1.00 0.00 N ATOM 453 CA GLY A 27 18.112 1.605 2.963 1.00 0.00 C ATOM 454 C GLY A 27 18.624 0.619 4.027 1.00 0.00 C ATOM 455 O GLY A 27 19.679 0.839 4.592 1.00 0.00 O ATOM 0 H GLY A 27 16.185 0.920 2.374 1.00 0.00 H new ATOM 0 HA2 GLY A 27 18.954 2.001 2.395 1.00 0.00 H new ATOM 0 HA3 GLY A 27 17.630 2.452 3.450 1.00 0.00 H new ATOM 459 N LEU A 28 17.905 -0.448 4.306 1.00 0.00 N ATOM 460 CA LEU A 28 18.326 -1.456 5.325 1.00 0.00 C ATOM 461 C LEU A 28 17.979 -2.861 4.807 1.00 0.00 C ATOM 462 O LEU A 28 17.034 -3.495 5.247 1.00 0.00 O ATOM 463 CB LEU A 28 17.538 -1.086 6.588 1.00 0.00 C ATOM 464 CG LEU A 28 18.244 -1.635 7.833 1.00 0.00 C ATOM 465 CD1 LEU A 28 18.294 -0.561 8.923 1.00 0.00 C ATOM 466 CD2 LEU A 28 17.487 -2.860 8.360 1.00 0.00 C ATOM 0 H LEU A 28 17.017 -0.663 3.852 1.00 0.00 H new ATOM 0 HA LEU A 28 19.397 -1.458 5.530 1.00 0.00 H new ATOM 0 HB2 LEU A 28 17.444 -0.003 6.662 1.00 0.00 H new ATOM 0 HB3 LEU A 28 16.528 -1.490 6.526 1.00 0.00 H new ATOM 0 HG LEU A 28 19.261 -1.923 7.564 1.00 0.00 H new ATOM 0 HD11 LEU A 28 18.797 -0.960 9.804 1.00 0.00 H new ATOM 0 HD12 LEU A 28 18.841 0.307 8.554 1.00 0.00 H new ATOM 0 HD13 LEU A 28 17.279 -0.264 9.188 1.00 0.00 H new ATOM 0 HD21 LEU A 28 17.992 -3.247 9.245 1.00 0.00 H new ATOM 0 HD22 LEU A 28 16.468 -2.574 8.620 1.00 0.00 H new ATOM 0 HD23 LEU A 28 17.462 -3.631 7.590 1.00 0.00 H new ATOM 478 N SER A 29 18.753 -3.331 3.861 1.00 0.00 N ATOM 479 CA SER A 29 18.532 -4.683 3.256 1.00 0.00 C ATOM 480 C SER A 29 19.319 -5.759 4.014 1.00 0.00 C ATOM 481 O SER A 29 18.742 -6.750 4.424 1.00 0.00 O ATOM 482 CB SER A 29 18.973 -4.621 1.784 1.00 0.00 C ATOM 483 OG SER A 29 20.011 -3.664 1.588 1.00 0.00 O ATOM 0 H SER A 29 19.548 -2.823 3.473 1.00 0.00 H new ATOM 0 HA SER A 29 17.478 -4.952 3.322 1.00 0.00 H new ATOM 0 HB2 SER A 29 19.319 -5.604 1.465 1.00 0.00 H new ATOM 0 HB3 SER A 29 18.118 -4.365 1.158 1.00 0.00 H new ATOM 0 HG SER A 29 20.269 -3.651 0.643 1.00 0.00 H new ATOM 489 N THR A 30 20.607 -5.575 4.196 1.00 0.00 N ATOM 490 CA THR A 30 21.445 -6.581 4.925 1.00 0.00 C ATOM 491 C THR A 30 22.543 -5.875 5.735 1.00 0.00 C ATOM 492 O THR A 30 22.669 -6.188 6.907 1.00 0.00 O ATOM 493 CB THR A 30 22.053 -7.502 3.851 1.00 0.00 C ATOM 494 OG1 THR A 30 21.053 -7.954 2.941 1.00 0.00 O ATOM 495 CG2 THR A 30 22.719 -8.714 4.508 1.00 0.00 C ATOM 496 OXT THR A 30 23.240 -5.037 5.182 1.00 0.00 O ATOM 0 H THR A 30 21.120 -4.758 3.865 1.00 0.00 H new ATOM 0 HA THR A 30 20.850 -7.157 5.634 1.00 0.00 H new ATOM 0 HB THR A 30 22.798 -6.927 3.301 1.00 0.00 H new ATOM 0 HG1 THR A 30 21.463 -8.536 2.267 1.00 0.00 H new ATOM 0 HG21 THR A 30 23.145 -9.357 3.738 1.00 0.00 H new ATOM 0 HG22 THR A 30 23.510 -8.376 5.177 1.00 0.00 H new ATOM 0 HG23 THR A 30 21.976 -9.273 5.078 1.00 0.00 H new TER 504 THR A 30