USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 271 hydrogens (14 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 NoAdj-H: A 13 ASNHD21 : A 13 ASN ND2 : A 101 NAG C1 :(H bumps) USER MOD Set 1.1: A 20 ASN : amide:sc= 1.4 K(o=2.5,f=-5.4!) USER MOD Set 1.2: A 23 THR OG1 : rot -46:sc= 1.06 USER MOD Single : A 1 LYS N :NH3+ 147:sc= 0.565 (180deg=-0.369) USER MOD Single : A 1 LYS NZ :NH3+ -169:sc= 2.87 (180deg=2.37) USER MOD Single : A 8 LYS NZ :NH3+ 176:sc= 1.2 (180deg=1.17) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 63:sc= 2.07 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.306 K(o=-0.31,f=-1.3!) USER MOD Single : A 24 ASN : amide:sc= 0.278 K(o=0.28,f=-0.89) USER MOD Single : A 26 SER OG : rot 34:sc= 0.683 USER MOD Single : A 27 GLN : amide:sc= 0.718 K(o=0.72,f=-6!) USER MOD Single : A 32 SER OG : rot 180:sc= 0.425 USER MOD Single : A 101 NAG O3 : rot 15:sc= 0.984 USER MOD Single : A 101 NAG O4 : rot -78:sc= 0.16 USER MOD Single : A 101 NAG O6 : rot 30:sc= 0.216 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.952 2.971 -3.233 1.00 0.00 N ATOM 2 CA LYS A 1 -8.279 2.346 -3.065 1.00 0.00 C ATOM 3 C LYS A 1 -8.261 1.159 -4.013 1.00 0.00 C ATOM 4 O LYS A 1 -7.933 1.380 -5.176 1.00 0.00 O ATOM 5 CB LYS A 1 -9.423 3.339 -3.347 1.00 0.00 C ATOM 6 CG LYS A 1 -9.253 4.700 -2.638 1.00 0.00 C ATOM 7 CD LYS A 1 -9.139 4.620 -1.105 1.00 0.00 C ATOM 8 CE LYS A 1 -8.384 5.820 -0.514 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.918 5.601 -0.522 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.035 4.000 -3.109 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.296 2.588 -2.523 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.590 2.766 -4.186 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.466 2.027 -2.040 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.491 3.505 -4.422 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.366 2.891 -3.034 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.361 5.189 -3.030 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.102 5.335 -2.892 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.138 4.572 -0.671 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.626 3.699 -0.828 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.621 6.717 -1.086 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.721 5.995 0.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.454 6.338 0.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.704 4.666 -0.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.566 5.645 -1.500 1.00 0.00 H new ATOM 25 N LEU A 2 -8.472 -0.076 -3.538 1.00 0.00 N ATOM 26 CA LEU A 2 -8.236 -1.260 -4.378 1.00 0.00 C ATOM 27 C LEU A 2 -9.164 -2.458 -4.077 1.00 0.00 C ATOM 28 O LEU A 2 -9.701 -2.536 -2.970 1.00 0.00 O ATOM 29 CB LEU A 2 -6.732 -1.611 -4.291 1.00 0.00 C ATOM 30 CG LEU A 2 -6.132 -1.956 -2.907 1.00 0.00 C ATOM 31 CD1 LEU A 2 -6.660 -3.274 -2.343 1.00 0.00 C ATOM 32 CD2 LEU A 2 -4.617 -2.004 -3.056 1.00 0.00 C ATOM 0 H LEU A 2 -8.800 -0.281 -2.594 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.500 -1.013 -5.406 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.551 -2.459 -4.951 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.171 -0.768 -4.694 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.431 -1.188 -2.194 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.204 -3.463 -1.371 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.742 -3.214 -2.230 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.411 -4.087 -3.025 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.164 -2.246 -2.094 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.347 -2.767 -3.786 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.254 -1.034 -3.394 1.00 0.00 H new ATOM 44 N PRO A 3 -9.362 -3.381 -5.046 1.00 0.00 N ATOM 45 CA PRO A 3 -10.200 -4.574 -4.896 1.00 0.00 C ATOM 46 C PRO A 3 -9.441 -5.817 -4.368 1.00 0.00 C ATOM 47 O PRO A 3 -8.205 -5.850 -4.368 1.00 0.00 O ATOM 48 CB PRO A 3 -10.704 -4.843 -6.321 1.00 0.00 C ATOM 49 CG PRO A 3 -9.497 -4.469 -7.178 1.00 0.00 C ATOM 50 CD PRO A 3 -8.932 -3.258 -6.438 1.00 0.00 C ATOM 0 HA PRO A 3 -10.984 -4.399 -4.159 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.992 -5.885 -6.459 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.577 -4.237 -6.563 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.774 -5.282 -7.238 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.785 -4.223 -8.200 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.844 -3.235 -6.507 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.299 -2.330 -6.876 1.00 0.00 H new ATOM 58 N PRO A 4 -10.172 -6.886 -3.978 1.00 0.00 N ATOM 59 CA PRO A 4 -9.599 -8.196 -3.668 1.00 0.00 C ATOM 60 C PRO A 4 -8.682 -8.715 -4.788 1.00 0.00 C ATOM 61 O PRO A 4 -8.968 -8.541 -5.971 1.00 0.00 O ATOM 62 CB PRO A 4 -10.791 -9.133 -3.451 1.00 0.00 C ATOM 63 CG PRO A 4 -11.900 -8.190 -2.990 1.00 0.00 C ATOM 64 CD PRO A 4 -11.616 -6.919 -3.787 1.00 0.00 C ATOM 0 HA PRO A 4 -8.964 -8.136 -2.784 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -11.063 -9.656 -4.368 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.573 -9.894 -2.702 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.889 -8.592 -3.208 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.859 -8.011 -1.916 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -12.137 -6.933 -4.744 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.960 -6.035 -3.250 1.00 0.00 H new ATOM 72 N GLY A 5 -7.563 -9.337 -4.401 1.00 0.00 N ATOM 73 CA GLY A 5 -6.475 -9.741 -5.302 1.00 0.00 C ATOM 74 C GLY A 5 -5.174 -8.993 -5.003 1.00 0.00 C ATOM 75 O GLY A 5 -4.092 -9.492 -5.303 1.00 0.00 O ATOM 0 H GLY A 5 -7.383 -9.580 -3.427 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.306 -10.814 -5.208 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.771 -9.554 -6.334 1.00 0.00 H new ATOM 79 N TRP A 6 -5.278 -7.789 -4.431 1.00 0.00 N ATOM 80 CA TRP A 6 -4.157 -7.039 -3.877 1.00 0.00 C ATOM 81 C TRP A 6 -3.959 -7.379 -2.392 1.00 0.00 C ATOM 82 O TRP A 6 -4.933 -7.572 -1.664 1.00 0.00 O ATOM 83 CB TRP A 6 -4.434 -5.552 -4.058 1.00 0.00 C ATOM 84 CG TRP A 6 -4.494 -5.042 -5.469 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.551 -5.151 -6.306 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.479 -4.295 -6.208 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.263 -4.531 -7.507 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.998 -3.981 -7.499 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.170 -3.856 -5.919 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.256 -3.271 -8.456 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.412 -3.153 -6.873 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.950 -2.859 -8.138 1.00 0.00 C ATOM 0 H TRP A 6 -6.169 -7.301 -4.341 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.239 -7.308 -4.400 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.382 -5.321 -3.573 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.661 -4.995 -3.528 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.481 -5.648 -6.071 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.904 -4.486 -8.299 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.743 -4.063 -4.949 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.682 -3.045 -9.422 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.408 -2.836 -6.631 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.361 -2.318 -8.864 1.00 0.00 H new ATOM 103 N GLU A 7 -2.705 -7.394 -1.930 1.00 0.00 N ATOM 104 CA GLU A 7 -2.333 -7.770 -0.561 1.00 0.00 C ATOM 105 C GLU A 7 -1.216 -6.857 -0.010 1.00 0.00 C ATOM 106 O GLU A 7 -0.407 -6.335 -0.773 1.00 0.00 O ATOM 107 CB GLU A 7 -1.925 -9.257 -0.585 1.00 0.00 C ATOM 108 CG GLU A 7 -2.579 -10.085 0.525 1.00 0.00 C ATOM 109 CD GLU A 7 -2.002 -9.724 1.889 1.00 0.00 C ATOM 110 OE1 GLU A 7 -1.000 -10.369 2.274 1.00 0.00 O ATOM 111 OE2 GLU A 7 -2.498 -8.747 2.501 1.00 0.00 O ATOM 0 H GLU A 7 -1.904 -7.140 -2.508 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.175 -7.636 0.118 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.192 -9.684 -1.552 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.841 -9.330 -0.492 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.655 -9.914 0.525 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.425 -11.146 0.330 1.00 0.00 H new ATOM 118 N LYS A 8 -1.169 -6.642 1.312 1.00 0.00 N ATOM 119 CA LYS A 8 -0.312 -5.640 1.977 1.00 0.00 C ATOM 120 C LYS A 8 1.167 -6.058 2.055 1.00 0.00 C ATOM 121 O LYS A 8 1.473 -7.200 2.399 1.00 0.00 O ATOM 122 CB LYS A 8 -0.895 -5.333 3.370 1.00 0.00 C ATOM 123 CG LYS A 8 -0.656 -6.438 4.417 1.00 0.00 C ATOM 124 CD LYS A 8 -1.572 -6.324 5.646 1.00 0.00 C ATOM 125 CE LYS A 8 -3.045 -6.655 5.357 1.00 0.00 C ATOM 126 NZ LYS A 8 -3.236 -8.069 4.949 1.00 0.00 N ATOM 0 H LYS A 8 -1.740 -7.173 1.970 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.315 -4.735 1.369 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.460 -4.403 3.736 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.968 -5.167 3.273 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.808 -7.411 3.949 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.383 -6.400 4.743 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.205 -6.994 6.424 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.508 -5.310 6.042 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.642 -6.452 6.246 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.414 -5.999 4.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.251 -8.262 4.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.744 -8.240 4.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.847 -8.697 5.681 1.00 0.00 H new ATOM 140 N ARG A 9 2.104 -5.143 1.782 1.00 0.00 N ATOM 141 CA ARG A 9 3.558 -5.403 1.787 1.00 0.00 C ATOM 142 C ARG A 9 4.358 -4.211 2.328 1.00 0.00 C ATOM 143 O ARG A 9 3.823 -3.121 2.536 1.00 0.00 O ATOM 144 CB ARG A 9 4.038 -5.684 0.351 1.00 0.00 C ATOM 145 CG ARG A 9 3.429 -6.850 -0.436 1.00 0.00 C ATOM 146 CD ARG A 9 3.661 -8.206 0.239 1.00 0.00 C ATOM 147 NE ARG A 9 2.851 -9.293 -0.354 1.00 0.00 N ATOM 148 CZ ARG A 9 1.861 -9.971 0.224 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.386 -9.669 1.403 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.297 -10.986 -0.384 1.00 0.00 N ATOM 0 H ARG A 9 1.873 -4.178 1.546 1.00 0.00 H new ATOM 0 HA ARG A 9 3.727 -6.262 2.437 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.874 -4.777 -0.231 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.115 -5.846 0.393 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.358 -6.685 -0.551 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.858 -6.870 -1.438 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.717 -8.466 0.166 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.426 -8.122 1.300 1.00 0.00 H new ATOM 0 HE ARG A 9 3.076 -9.553 -1.314 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.775 -8.883 1.923 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.626 -10.220 1.803 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.615 -11.266 -1.312 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.540 -11.496 0.071 1.00 0.00 H new ATOM 164 N MET A 10 5.676 -4.406 2.438 1.00 0.00 N ATOM 165 CA MET A 10 6.649 -3.398 2.840 1.00 0.00 C ATOM 166 C MET A 10 8.037 -3.726 2.276 1.00 0.00 C ATOM 167 O MET A 10 8.440 -4.886 2.200 1.00 0.00 O ATOM 168 CB MET A 10 6.699 -3.252 4.376 1.00 0.00 C ATOM 169 CG MET A 10 7.298 -4.434 5.154 1.00 0.00 C ATOM 170 SD MET A 10 6.348 -5.982 5.117 1.00 0.00 S ATOM 171 CE MET A 10 7.467 -7.037 6.072 1.00 0.00 C ATOM 0 H MET A 10 6.107 -5.309 2.240 1.00 0.00 H new ATOM 0 HA MET A 10 6.331 -2.441 2.425 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.274 -2.358 4.616 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.684 -3.084 4.737 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.294 -4.634 4.760 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.421 -4.132 6.194 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.043 -8.038 6.153 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.433 -7.092 5.569 1.00 0.00 H new ATOM 0 HE3 MET A 10 7.600 -6.617 7.069 1.00 0.00 H new ATOM 181 N PHE A 11 8.746 -2.689 1.827 1.00 0.00 N ATOM 182 CA PHE A 11 10.124 -2.766 1.345 1.00 0.00 C ATOM 183 C PHE A 11 11.119 -2.752 2.516 1.00 0.00 C ATOM 184 O PHE A 11 10.813 -2.247 3.597 1.00 0.00 O ATOM 185 CB PHE A 11 10.378 -1.592 0.396 1.00 0.00 C ATOM 186 CG PHE A 11 9.715 -1.741 -0.960 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.214 -2.705 -1.861 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.646 -0.905 -1.351 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.663 -2.828 -3.148 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.102 -1.032 -2.643 1.00 0.00 C ATOM 191 CZ PHE A 11 8.611 -1.986 -3.540 1.00 0.00 C ATOM 0 H PHE A 11 8.364 -1.744 1.788 1.00 0.00 H new ATOM 0 HA PHE A 11 10.270 -3.705 0.811 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.021 -0.675 0.865 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.453 -1.479 0.253 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.024 -3.352 -1.560 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.249 -0.173 -0.663 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.048 -3.568 -3.833 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.287 -0.391 -2.947 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.192 -2.071 -4.532 1.00 0.00 H new ATOM 201 N ALA A 12 12.347 -3.233 2.284 1.00 0.00 N ATOM 202 CA ALA A 12 13.404 -3.314 3.302 1.00 0.00 C ATOM 203 C ALA A 12 13.857 -1.951 3.873 1.00 0.00 C ATOM 204 O ALA A 12 14.493 -1.909 4.922 1.00 0.00 O ATOM 205 CB ALA A 12 14.590 -4.075 2.700 1.00 0.00 C ATOM 0 H ALA A 12 12.639 -3.582 1.371 1.00 0.00 H new ATOM 0 HA ALA A 12 12.987 -3.842 4.160 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.388 -4.148 3.439 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.271 -5.076 2.411 1.00 0.00 H new ATOM 0 HB3 ALA A 12 14.956 -3.543 1.822 1.00 0.00 H new ATOM 211 N ASN A 13 13.504 -0.841 3.213 1.00 0.00 N ATOM 212 CA ASN A 13 13.687 0.529 3.706 1.00 0.00 C ATOM 213 C ASN A 13 12.506 1.029 4.579 1.00 0.00 C ATOM 214 O ASN A 13 12.539 2.172 5.027 1.00 0.00 O ATOM 215 CB ASN A 13 13.943 1.451 2.491 1.00 0.00 C ATOM 216 CG ASN A 13 12.789 1.481 1.493 1.00 0.00 C ATOM 217 OD1 ASN A 13 11.673 1.086 1.826 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.045 1.895 0.253 1.00 0.00 N ATOM 0 H ASN A 13 13.069 -0.873 2.291 1.00 0.00 H new ATOM 0 HA ASN A 13 14.548 0.547 4.374 1.00 0.00 H new ATOM 0 HB2 ASN A 13 14.131 2.464 2.847 1.00 0.00 H new ATOM 0 HB3 ASN A 13 14.847 1.121 1.979 1.00 0.00 H new ATOM 0 HD22 ASN A 13 13.981 2.217 0.006 1.00 0.00 H new ATOM 224 N GLY A 14 11.462 0.211 4.791 1.00 0.00 N ATOM 225 CA GLY A 14 10.263 0.563 5.557 1.00 0.00 C ATOM 226 C GLY A 14 9.088 1.096 4.720 1.00 0.00 C ATOM 227 O GLY A 14 8.162 1.666 5.291 1.00 0.00 O ATOM 0 H GLY A 14 11.432 -0.740 4.422 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.929 -0.318 6.105 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.532 1.316 6.298 1.00 0.00 H new ATOM 231 N THR A 15 9.098 0.940 3.388 1.00 0.00 N ATOM 232 CA THR A 15 8.120 1.603 2.505 1.00 0.00 C ATOM 233 C THR A 15 6.962 0.657 2.233 1.00 0.00 C ATOM 234 O THR A 15 7.174 -0.401 1.647 1.00 0.00 O ATOM 235 CB THR A 15 8.776 2.064 1.197 1.00 0.00 C ATOM 236 OG1 THR A 15 9.886 2.857 1.517 1.00 0.00 O ATOM 237 CG2 THR A 15 7.871 2.885 0.283 1.00 0.00 C ATOM 0 H THR A 15 9.775 0.358 2.894 1.00 0.00 H new ATOM 0 HA THR A 15 7.740 2.494 3.005 1.00 0.00 H new ATOM 0 HB THR A 15 9.034 1.156 0.652 1.00 0.00 H new ATOM 0 HG1 THR A 15 10.540 2.320 2.011 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.420 3.166 -0.616 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.000 2.292 0.005 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.546 3.785 0.806 1.00 0.00 H new ATOM 245 N VAL A 16 5.744 1.032 2.637 1.00 0.00 N ATOM 246 CA VAL A 16 4.572 0.143 2.624 1.00 0.00 C ATOM 247 C VAL A 16 3.788 0.342 1.333 1.00 0.00 C ATOM 248 O VAL A 16 3.619 1.462 0.849 1.00 0.00 O ATOM 249 CB VAL A 16 3.688 0.408 3.866 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.221 -0.035 3.729 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.273 -0.349 5.062 1.00 0.00 C ATOM 0 H VAL A 16 5.539 1.969 2.986 1.00 0.00 H new ATOM 0 HA VAL A 16 4.903 -0.895 2.665 1.00 0.00 H new ATOM 0 HB VAL A 16 3.688 1.491 3.992 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.685 0.193 4.650 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.757 0.496 2.898 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.181 -1.108 3.542 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.657 -0.169 5.943 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.291 -1.417 4.844 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.288 -0.001 5.252 1.00 0.00 H new ATOM 261 N TYR A 17 3.317 -0.775 0.774 1.00 0.00 N ATOM 262 CA TYR A 17 2.555 -0.800 -0.470 1.00 0.00 C ATOM 263 C TYR A 17 1.570 -1.972 -0.489 1.00 0.00 C ATOM 264 O TYR A 17 1.551 -2.806 0.416 1.00 0.00 O ATOM 265 CB TYR A 17 3.574 -0.931 -1.631 1.00 0.00 C ATOM 266 CG TYR A 17 4.443 -2.187 -1.643 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.625 -2.189 -0.879 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.126 -3.322 -2.428 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.503 -3.284 -0.912 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.004 -4.427 -2.468 1.00 0.00 C ATOM 271 CZ TYR A 17 6.204 -4.399 -1.723 1.00 0.00 C ATOM 272 OH TYR A 17 7.036 -5.473 -1.736 1.00 0.00 O ATOM 0 H TYR A 17 3.458 -1.699 1.181 1.00 0.00 H new ATOM 0 HA TYR A 17 1.967 0.113 -0.570 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.025 -0.888 -2.572 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.232 -0.062 -1.606 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.860 -1.337 -0.259 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.209 -3.343 -2.998 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.405 -3.273 -0.318 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.759 -5.292 -3.067 1.00 0.00 H new ATOM 0 HH TYR A 17 6.683 -6.153 -2.347 1.00 0.00 H new ATOM 282 N TYR A 18 0.811 -2.081 -1.577 1.00 0.00 N ATOM 283 CA TYR A 18 -0.029 -3.224 -1.909 1.00 0.00 C ATOM 284 C TYR A 18 0.439 -3.893 -3.195 1.00 0.00 C ATOM 285 O TYR A 18 0.905 -3.251 -4.137 1.00 0.00 O ATOM 286 CB TYR A 18 -1.496 -2.817 -1.998 1.00 0.00 C ATOM 287 CG TYR A 18 -2.085 -2.698 -0.616 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.677 -1.637 0.204 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.936 -3.696 -0.110 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.998 -1.637 1.558 1.00 0.00 C ATOM 291 CE2 TYR A 18 -3.374 -3.624 1.223 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.864 -2.624 2.082 1.00 0.00 C ATOM 293 OH TYR A 18 -3.235 -2.593 3.390 1.00 0.00 O ATOM 0 H TYR A 18 0.764 -1.343 -2.279 1.00 0.00 H new ATOM 0 HA TYR A 18 0.064 -3.954 -1.105 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.586 -1.866 -2.523 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.052 -3.555 -2.576 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.112 -0.818 -0.216 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.251 -4.513 -0.742 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.585 -0.882 2.210 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.101 -4.333 1.591 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.833 -3.346 3.578 1.00 0.00 H new ATOM 303 N PHE A 19 0.283 -5.212 -3.211 1.00 0.00 N ATOM 304 CA PHE A 19 0.814 -6.133 -4.198 1.00 0.00 C ATOM 305 C PHE A 19 -0.303 -7.017 -4.740 1.00 0.00 C ATOM 306 O PHE A 19 -0.873 -7.828 -4.010 1.00 0.00 O ATOM 307 CB PHE A 19 1.897 -6.957 -3.507 1.00 0.00 C ATOM 308 CG PHE A 19 2.610 -7.946 -4.397 1.00 0.00 C ATOM 309 CD1 PHE A 19 2.133 -9.265 -4.530 1.00 0.00 C ATOM 310 CD2 PHE A 19 3.774 -7.546 -5.075 1.00 0.00 C ATOM 311 CE1 PHE A 19 2.829 -10.185 -5.333 1.00 0.00 C ATOM 312 CE2 PHE A 19 4.474 -8.466 -5.868 1.00 0.00 C ATOM 313 CZ PHE A 19 4.004 -9.786 -5.998 1.00 0.00 C ATOM 0 H PHE A 19 -0.252 -5.693 -2.488 1.00 0.00 H new ATOM 0 HA PHE A 19 1.240 -5.602 -5.049 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.634 -6.276 -3.081 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.446 -7.499 -2.676 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.233 -9.569 -4.015 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.129 -6.530 -4.985 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.463 -11.196 -5.440 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.375 -8.161 -6.380 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.545 -10.494 -6.609 1.00 0.00 H new ATOM 323 N ASN A 20 -0.631 -6.845 -6.017 1.00 0.00 N ATOM 324 CA ASN A 20 -1.556 -7.695 -6.743 1.00 0.00 C ATOM 325 C ASN A 20 -0.969 -9.102 -6.927 1.00 0.00 C ATOM 326 O ASN A 20 -0.196 -9.340 -7.855 1.00 0.00 O ATOM 327 CB ASN A 20 -1.880 -7.028 -8.079 1.00 0.00 C ATOM 328 CG ASN A 20 -2.986 -7.793 -8.767 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.724 -8.758 -9.472 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.232 -7.423 -8.549 1.00 0.00 N ATOM 0 H ASN A 20 -0.248 -6.090 -6.586 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.480 -7.816 -6.178 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.184 -5.994 -7.917 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.992 -7.004 -8.711 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.000 -7.944 -8.971 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.428 -6.615 -7.958 1.00 0.00 H new ATOM 337 N HIS A 21 -1.346 -10.059 -6.075 1.00 0.00 N ATOM 338 CA HIS A 21 -0.822 -11.427 -6.154 1.00 0.00 C ATOM 339 C HIS A 21 -1.362 -12.239 -7.347 1.00 0.00 C ATOM 340 O HIS A 21 -1.037 -13.417 -7.465 1.00 0.00 O ATOM 341 CB HIS A 21 -1.009 -12.138 -4.805 1.00 0.00 C ATOM 342 CG HIS A 21 -2.441 -12.341 -4.375 1.00 0.00 C ATOM 343 ND1 HIS A 21 -3.020 -11.754 -3.253 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.359 -13.152 -4.980 1.00 0.00 C ATOM 345 CE1 HIS A 21 -4.279 -12.207 -3.211 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.514 -13.048 -4.235 1.00 0.00 N ATOM 0 H HIS A 21 -2.015 -9.912 -5.319 1.00 0.00 H new ATOM 0 HA HIS A 21 0.246 -11.353 -6.357 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.521 -13.111 -4.855 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.494 -11.563 -4.036 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.210 -13.754 -5.864 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.005 -11.935 -2.459 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.395 -13.526 -4.427 1.00 0.00 H new ATOM 354 N ILE A 22 -2.163 -11.631 -8.235 1.00 0.00 N ATOM 355 CA ILE A 22 -2.635 -12.246 -9.484 1.00 0.00 C ATOM 356 C ILE A 22 -1.695 -11.874 -10.656 1.00 0.00 C ATOM 357 O ILE A 22 -1.665 -12.572 -11.667 1.00 0.00 O ATOM 358 CB ILE A 22 -4.121 -11.854 -9.734 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.997 -12.158 -8.488 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.688 -12.575 -10.973 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.464 -11.719 -8.601 1.00 0.00 C ATOM 0 H ILE A 22 -2.507 -10.680 -8.102 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.604 -13.333 -9.403 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.147 -10.780 -9.921 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.969 -13.231 -8.296 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.553 -11.667 -7.622 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.727 -12.281 -11.121 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.104 -12.301 -11.852 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.634 -13.653 -10.823 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.992 -11.975 -7.682 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.510 -10.641 -8.758 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.933 -12.229 -9.443 1.00 0.00 H new ATOM 373 N THR A 23 -0.893 -10.806 -10.515 1.00 0.00 N ATOM 374 CA THR A 23 -0.058 -10.240 -11.596 1.00 0.00 C ATOM 375 C THR A 23 1.368 -9.860 -11.186 1.00 0.00 C ATOM 376 O THR A 23 2.230 -9.767 -12.060 1.00 0.00 O ATOM 377 CB THR A 23 -0.700 -8.963 -12.164 1.00 0.00 C ATOM 378 OG1 THR A 23 -0.844 -8.020 -11.124 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.067 -9.196 -12.808 1.00 0.00 C ATOM 0 H THR A 23 -0.803 -10.301 -9.634 1.00 0.00 H new ATOM 0 HA THR A 23 0.001 -11.047 -12.326 1.00 0.00 H new ATOM 0 HB THR A 23 -0.036 -8.602 -12.950 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.227 -8.458 -10.336 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.457 -8.251 -13.186 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.965 -9.902 -13.632 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.754 -9.602 -12.066 1.00 0.00 H new ATOM 387 N ASN A 24 1.625 -9.666 -9.886 1.00 0.00 N ATOM 388 CA ASN A 24 2.825 -9.108 -9.251 1.00 0.00 C ATOM 389 C ASN A 24 2.879 -7.565 -9.286 1.00 0.00 C ATOM 390 O ASN A 24 3.894 -6.994 -8.889 1.00 0.00 O ATOM 391 CB ASN A 24 4.136 -9.754 -9.752 1.00 0.00 C ATOM 392 CG ASN A 24 4.117 -11.274 -9.754 1.00 0.00 C ATOM 393 OD1 ASN A 24 4.448 -11.925 -8.776 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.738 -11.870 -10.866 1.00 0.00 N ATOM 0 H ASN A 24 0.930 -9.921 -9.185 1.00 0.00 H new ATOM 0 HA ASN A 24 2.736 -9.379 -8.199 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.338 -9.402 -10.764 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.960 -9.412 -9.125 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.718 -12.889 -10.918 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.464 -11.313 -11.675 1.00 0.00 H new ATOM 401 N ALA A 25 1.824 -6.867 -9.748 1.00 0.00 N ATOM 402 CA ALA A 25 1.823 -5.401 -9.766 1.00 0.00 C ATOM 403 C ALA A 25 1.848 -4.817 -8.339 1.00 0.00 C ATOM 404 O ALA A 25 1.029 -5.193 -7.504 1.00 0.00 O ATOM 405 CB ALA A 25 0.598 -4.911 -10.548 1.00 0.00 C ATOM 0 H ALA A 25 0.971 -7.294 -10.110 1.00 0.00 H new ATOM 0 HA ALA A 25 2.729 -5.051 -10.262 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.590 -3.821 -10.566 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.642 -5.290 -11.569 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.310 -5.273 -10.066 1.00 0.00 H new ATOM 411 N SER A 26 2.759 -3.877 -8.061 1.00 0.00 N ATOM 412 CA SER A 26 2.940 -3.249 -6.743 1.00 0.00 C ATOM 413 C SER A 26 2.668 -1.745 -6.798 1.00 0.00 C ATOM 414 O SER A 26 3.298 -1.058 -7.606 1.00 0.00 O ATOM 415 CB SER A 26 4.372 -3.468 -6.246 1.00 0.00 C ATOM 416 OG SER A 26 5.280 -2.894 -7.167 1.00 0.00 O ATOM 0 H SER A 26 3.408 -3.522 -8.763 1.00 0.00 H new ATOM 0 HA SER A 26 2.228 -3.713 -6.061 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.501 -3.017 -5.262 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.572 -4.534 -6.137 1.00 0.00 H new ATOM 0 HG SER A 26 4.883 -2.089 -7.560 1.00 0.00 H new ATOM 422 N GLN A 27 1.797 -1.229 -5.923 1.00 0.00 N ATOM 423 CA GLN A 27 1.477 0.200 -5.859 1.00 0.00 C ATOM 424 C GLN A 27 1.315 0.689 -4.410 1.00 0.00 C ATOM 425 O GLN A 27 0.838 -0.033 -3.536 1.00 0.00 O ATOM 426 CB GLN A 27 0.223 0.462 -6.717 1.00 0.00 C ATOM 427 CG GLN A 27 -0.154 1.944 -6.888 1.00 0.00 C ATOM 428 CD GLN A 27 1.003 2.802 -7.401 1.00 0.00 C ATOM 429 OE1 GLN A 27 1.828 3.277 -6.633 1.00 0.00 O ATOM 430 NE2 GLN A 27 1.117 3.015 -8.696 1.00 0.00 N ATOM 0 H GLN A 27 1.294 -1.793 -5.238 1.00 0.00 H new ATOM 0 HA GLN A 27 2.308 0.778 -6.265 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.380 0.027 -7.704 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.621 -0.062 -6.268 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.991 2.022 -7.581 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.495 2.339 -5.931 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.431 2.621 -9.340 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.891 3.574 -9.055 1.00 0.00 H new ATOM 439 N PHE A 28 1.702 1.944 -4.171 1.00 0.00 N ATOM 440 CA PHE A 28 1.742 2.593 -2.856 1.00 0.00 C ATOM 441 C PHE A 28 0.373 3.064 -2.335 1.00 0.00 C ATOM 442 O PHE A 28 0.298 3.632 -1.244 1.00 0.00 O ATOM 443 CB PHE A 28 2.726 3.767 -2.934 1.00 0.00 C ATOM 444 CG PHE A 28 4.124 3.344 -3.334 1.00 0.00 C ATOM 445 CD1 PHE A 28 4.892 2.576 -2.441 1.00 0.00 C ATOM 446 CD2 PHE A 28 4.645 3.681 -4.598 1.00 0.00 C ATOM 447 CE1 PHE A 28 6.180 2.158 -2.804 1.00 0.00 C ATOM 448 CE2 PHE A 28 5.936 3.259 -4.959 1.00 0.00 C ATOM 449 CZ PHE A 28 6.708 2.501 -4.061 1.00 0.00 C ATOM 0 H PHE A 28 2.010 2.564 -4.920 1.00 0.00 H new ATOM 0 HA PHE A 28 2.069 1.846 -2.133 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.354 4.498 -3.652 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.767 4.265 -1.965 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.490 2.308 -1.475 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.053 4.263 -5.289 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.769 1.570 -2.115 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.336 3.518 -5.928 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.703 2.183 -4.336 1.00 0.00 H new ATOM 459 N GLU A 29 -0.708 2.860 -3.097 1.00 0.00 N ATOM 460 CA GLU A 29 -2.082 3.066 -2.631 1.00 0.00 C ATOM 461 C GLU A 29 -2.586 1.860 -1.816 1.00 0.00 C ATOM 462 O GLU A 29 -2.082 0.745 -1.934 1.00 0.00 O ATOM 463 CB GLU A 29 -3.018 3.392 -3.817 1.00 0.00 C ATOM 464 CG GLU A 29 -3.575 4.827 -3.757 1.00 0.00 C ATOM 465 CD GLU A 29 -4.653 4.994 -2.677 1.00 0.00 C ATOM 466 OE1 GLU A 29 -4.403 4.647 -1.507 1.00 0.00 O ATOM 467 OE2 GLU A 29 -5.808 5.355 -2.996 1.00 0.00 O ATOM 0 H GLU A 29 -0.651 2.544 -4.065 1.00 0.00 H new ATOM 0 HA GLU A 29 -2.088 3.925 -1.960 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.474 3.256 -4.752 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -3.847 2.685 -3.825 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.759 5.522 -3.562 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.994 5.092 -4.728 1.00 0.00 H new ATOM 474 N ARG A 30 -3.594 2.108 -0.975 1.00 0.00 N ATOM 475 CA ARG A 30 -4.130 1.200 0.045 1.00 0.00 C ATOM 476 C ARG A 30 -5.636 0.946 -0.205 1.00 0.00 C ATOM 477 O ARG A 30 -6.250 1.709 -0.952 1.00 0.00 O ATOM 478 CB ARG A 30 -3.886 1.773 1.458 1.00 0.00 C ATOM 479 CG ARG A 30 -2.455 2.126 1.914 1.00 0.00 C ATOM 480 CD ARG A 30 -1.730 3.286 1.226 1.00 0.00 C ATOM 481 NE ARG A 30 -2.506 4.537 1.198 1.00 0.00 N ATOM 482 CZ ARG A 30 -2.196 5.642 0.536 1.00 0.00 C ATOM 483 NH1 ARG A 30 -1.124 5.736 -0.219 1.00 0.00 N ATOM 484 NH2 ARG A 30 -2.963 6.699 0.622 1.00 0.00 N ATOM 0 H ARG A 30 -4.087 3.001 -0.988 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.610 0.245 -0.022 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.487 2.678 1.548 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.285 1.053 2.172 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.493 2.346 2.981 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.840 1.234 1.794 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -0.785 3.467 1.738 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.488 2.996 0.203 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.368 4.555 1.743 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.494 4.939 -0.312 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.922 6.606 -0.712 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.803 6.674 1.200 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.721 7.548 0.111 1.00 0.00 H new ATOM 498 N PRO A 31 -6.255 -0.127 0.337 1.00 0.00 N ATOM 499 CA PRO A 31 -7.701 -0.373 0.238 1.00 0.00 C ATOM 500 C PRO A 31 -8.549 0.821 0.665 1.00 0.00 C ATOM 501 O PRO A 31 -9.403 1.313 -0.069 1.00 0.00 O ATOM 502 CB PRO A 31 -7.991 -1.631 1.071 1.00 0.00 C ATOM 503 CG PRO A 31 -6.636 -2.323 1.210 1.00 0.00 C ATOM 504 CD PRO A 31 -5.611 -1.201 1.066 1.00 0.00 C ATOM 0 HA PRO A 31 -7.981 -0.527 -0.804 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -8.406 -1.374 2.045 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.716 -2.276 0.575 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -6.544 -2.822 2.174 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -6.500 -3.085 0.442 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -5.277 -0.856 2.045 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -4.727 -1.552 0.533 1.00 0.00 H new ATOM 512 N SER A 32 -8.210 1.266 1.862 1.00 0.00 N ATOM 513 CA SER A 32 -8.643 2.476 2.565 1.00 0.00 C ATOM 514 C SER A 32 -7.662 3.641 2.311 1.00 0.00 C ATOM 515 O SER A 32 -6.919 3.607 1.330 1.00 0.00 O ATOM 516 CB SER A 32 -8.803 2.133 4.055 1.00 0.00 C ATOM 517 OG SER A 32 -9.473 3.175 4.738 1.00 0.00 O ATOM 0 H SER A 32 -7.553 0.735 2.433 1.00 0.00 H new ATOM 0 HA SER A 32 -9.606 2.819 2.187 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.362 1.203 4.161 1.00 0.00 H new ATOM 0 HB3 SER A 32 -7.823 1.969 4.503 1.00 0.00 H new ATOM 0 HG SER A 32 -9.567 2.938 5.684 1.00 0.00 H new ATOM 523 N GLY A 33 -7.708 4.674 3.166 1.00 0.00 N ATOM 524 CA GLY A 33 -6.858 5.878 3.250 1.00 0.00 C ATOM 525 C GLY A 33 -5.565 5.869 2.442 1.00 0.00 C ATOM 526 O GLY A 33 -4.625 5.125 2.786 1.00 0.00 O ATOM 527 OXT GLY A 33 -5.503 6.639 1.457 1.00 0.00 O ATOM 0 H GLY A 33 -8.419 4.690 3.897 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.451 6.735 2.931 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.602 6.040 4.297 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1 NAG A 101 12.155 1.557 -0.851 1.00 0.00 C HETATM 533 C2 NAG A 101 11.675 2.762 -1.692 1.00 0.00 C HETATM 534 C3 NAG A 101 10.710 2.171 -2.737 1.00 0.00 C HETATM 535 C4 NAG A 101 11.509 1.245 -3.645 1.00 0.00 C HETATM 536 C5 NAG A 101 12.130 0.093 -2.849 1.00 0.00 C HETATM 537 C6 NAG A 101 13.031 -0.827 -3.671 1.00 0.00 C HETATM 538 C7 NAG A 101 10.790 5.025 -1.301 1.00 0.00 C HETATM 539 C8 NAG A 101 10.219 6.010 -0.271 1.00 0.00 C HETATM 540 N2 NAG A 101 11.033 3.789 -0.871 1.00 0.00 N HETATM 541 O3 NAG A 101 10.120 3.189 -3.584 1.00 0.00 O HETATM 542 O4 NAG A 101 10.579 0.729 -4.602 1.00 0.00 O HETATM 543 O5 NAG A 101 12.917 0.647 -1.713 1.00 0.00 O HETATM 544 O6 NAG A 101 14.289 -0.164 -3.863 1.00 0.00 O HETATM 545 O7 NAG A 101 10.987 5.337 -2.474 1.00 0.00 O HETATM 0 HO6 NAG A 101 14.470 0.422 -3.099 1.00 0.00 H new HETATM 0 HO4 NAG A 101 10.042 0.022 -4.188 1.00 0.00 H new HETATM 0 HO3 NAG A 101 10.621 4.026 -3.488 1.00 0.00 H new HETATM 0 HN2 NAG A 101 10.757 3.545 0.080 1.00 0.00 H new HETATM 0 H83 NAG A 101 9.267 5.633 0.104 1.00 0.00 H new HETATM 0 H82 NAG A 101 10.919 6.116 0.558 1.00 0.00 H new HETATM 0 H81 NAG A 101 10.065 6.981 -0.742 1.00 0.00 H new HETATM 0 H62 NAG A 101 13.176 -1.777 -3.156 1.00 0.00 H new HETATM 0 H61 NAG A 101 12.569 -1.053 -4.632 1.00 0.00 H new HETATM 0 H5 NAG A 101 11.296 -0.518 -2.504 1.00 0.00 H new HETATM 0 H4 NAG A 101 12.329 1.783 -4.121 1.00 0.00 H new HETATM 0 H3 NAG A 101 9.912 1.659 -2.199 1.00 0.00 H new HETATM 0 H2 NAG A 101 12.513 3.274 -2.166 1.00 0.00 H new