USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 246 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 14 ASN : amide:sc= -4.14! C(o=-4.1!,f=-11!) USER MOD Set 1.2: A 34 LYS NZ :NH3+ -164:sc= 0.0147 (180deg=0) USER MOD Single : A 1 SER N :NH3+ -146:sc= 0.00129 (180deg=-0.0182) USER MOD Single : A 1 SER OG : rot 42:sc= 0.905 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 122:sc= 0.436 USER MOD Single : A 9 GLN : amide:sc= -1 K(o=-1,f=-0.44) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.698 K(o=-0.7,f=-1.8!) USER MOD Single : A 19 SER OG : rot 174:sc= -0.308 USER MOD Single : A 20 GLN : amide:sc= -1.77! C(o=-1.8!,f=-4.4!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.26 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -3.45! C(o=-3.5!,f=-6.7!) USER MOD Single : A 29 ASN : amide:sc= -0.221 K(o=-0.22,f=-1.9!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 102:sc= 0.546 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 8.142 -3.791 -10.451 1.00 1.00 N ATOM 2 CA SER A 1 7.476 -4.046 -9.143 1.00 1.00 C ATOM 3 C SER A 1 7.376 -2.753 -8.345 1.00 1.00 C ATOM 4 O SER A 1 8.255 -2.437 -7.543 1.00 1.00 O ATOM 5 CB SER A 1 8.243 -5.088 -8.336 1.00 1.00 C ATOM 6 OG SER A 1 9.577 -4.654 -8.112 1.00 1.00 O ATOM 0 H1 SER A 1 7.733 -4.414 -11.176 1.00 1.00 H new ATOM 0 H2 SER A 1 7.998 -2.799 -10.726 1.00 1.00 H new ATOM 0 H3 SER A 1 9.161 -3.982 -10.365 1.00 1.00 H new ATOM 0 HA SER A 1 6.474 -4.428 -9.342 1.00 1.00 H new ATOM 0 HB2 SER A 1 7.744 -5.259 -7.382 1.00 1.00 H new ATOM 0 HB3 SER A 1 8.247 -6.039 -8.868 1.00 1.00 H new ATOM 0 HG SER A 1 9.577 -3.702 -7.880 1.00 1.00 H new ATOM 14 N PRO A 2 6.298 -1.985 -8.563 1.00 1.00 N ATOM 15 CA PRO A 2 6.071 -0.713 -7.869 1.00 1.00 C ATOM 16 C PRO A 2 5.442 -0.912 -6.493 1.00 1.00 C ATOM 17 O PRO A 2 4.383 -0.358 -6.201 1.00 1.00 O ATOM 18 CB PRO A 2 5.119 0.034 -8.792 1.00 1.00 C ATOM 19 CG PRO A 2 4.398 -1.019 -9.576 1.00 1.00 C ATOM 20 CD PRO A 2 5.215 -2.291 -9.506 1.00 1.00 C ATOM 0 HA PRO A 2 7.002 -0.178 -7.681 1.00 1.00 H new ATOM 0 HB2 PRO A 2 4.419 0.644 -8.221 1.00 1.00 H new ATOM 0 HB3 PRO A 2 5.664 0.708 -9.452 1.00 1.00 H new ATOM 0 HG2 PRO A 2 3.401 -1.183 -9.168 1.00 1.00 H new ATOM 0 HG3 PRO A 2 4.271 -0.704 -10.612 1.00 1.00 H new ATOM 0 HD2 PRO A 2 4.613 -3.130 -9.159 1.00 1.00 H new ATOM 0 HD3 PRO A 2 5.608 -2.564 -10.485 1.00 1.00 H new ATOM 28 N THR A 3 6.101 -1.704 -5.652 1.00 1.00 N ATOM 29 CA THR A 3 5.604 -1.975 -4.308 1.00 1.00 C ATOM 30 C THR A 3 6.440 -1.228 -3.275 1.00 1.00 C ATOM 31 O THR A 3 5.904 -0.581 -2.375 1.00 1.00 O ATOM 32 CB THR A 3 5.638 -3.480 -4.036 1.00 1.00 C ATOM 33 OG1 THR A 3 4.652 -3.820 -3.072 1.00 1.00 O ATOM 34 CG2 THR A 3 7.017 -3.929 -3.552 1.00 1.00 C ATOM 0 H THR A 3 6.980 -2.169 -5.878 1.00 1.00 H new ATOM 0 HA THR A 3 4.574 -1.627 -4.233 1.00 1.00 H new ATOM 0 HB THR A 3 5.426 -3.996 -4.972 1.00 1.00 H new ATOM 0 HG1 THR A 3 4.678 -4.785 -2.904 1.00 1.00 H new ATOM 0 HG21 THR A 3 7.006 -5.003 -3.368 1.00 1.00 H new ATOM 0 HG22 THR A 3 7.763 -3.699 -4.313 1.00 1.00 H new ATOM 0 HG23 THR A 3 7.267 -3.406 -2.629 1.00 1.00 H new ATOM 42 N CYS A 4 7.755 -1.325 -3.415 1.00 1.00 N ATOM 43 CA CYS A 4 8.677 -0.664 -2.503 1.00 1.00 C ATOM 44 C CYS A 4 8.312 0.806 -2.350 1.00 1.00 C ATOM 45 O CYS A 4 7.732 1.409 -3.253 1.00 1.00 O ATOM 46 CB CYS A 4 10.105 -0.796 -3.025 1.00 1.00 C ATOM 47 SG CYS A 4 10.348 0.060 -4.593 1.00 1.00 S ATOM 0 H CYS A 4 8.209 -1.859 -4.156 1.00 1.00 H new ATOM 0 HA CYS A 4 8.607 -1.142 -1.526 1.00 1.00 H new ATOM 0 HB2 CYS A 4 10.798 -0.395 -2.285 1.00 1.00 H new ATOM 0 HB3 CYS A 4 10.347 -1.851 -3.150 1.00 1.00 H new ATOM 52 N ILE A 5 8.658 1.379 -1.202 1.00 1.00 N ATOM 53 CA ILE A 5 8.370 2.784 -0.928 1.00 1.00 C ATOM 54 C ILE A 5 9.397 3.671 -1.616 1.00 1.00 C ATOM 55 O ILE A 5 10.560 3.706 -1.221 1.00 1.00 O ATOM 56 CB ILE A 5 8.398 3.034 0.574 1.00 1.00 C ATOM 57 CG1 ILE A 5 7.322 2.206 1.271 1.00 1.00 C ATOM 58 CG2 ILE A 5 8.212 4.517 0.875 1.00 1.00 C ATOM 59 CD1 ILE A 5 7.920 0.968 1.933 1.00 1.00 C ATOM 0 H ILE A 5 9.139 0.892 -0.445 1.00 1.00 H new ATOM 0 HA ILE A 5 7.379 3.023 -1.313 1.00 1.00 H new ATOM 0 HB ILE A 5 9.372 2.728 0.957 1.00 1.00 H new ATOM 0 HG12 ILE A 5 6.819 2.816 2.022 1.00 1.00 H new ATOM 0 HG13 ILE A 5 6.565 1.905 0.547 1.00 1.00 H new ATOM 0 HG21 ILE A 5 8.235 4.675 1.953 1.00 1.00 H new ATOM 0 HG22 ILE A 5 9.015 5.087 0.408 1.00 1.00 H new ATOM 0 HG23 ILE A 5 7.253 4.851 0.480 1.00 1.00 H new ATOM 0 HD11 ILE A 5 7.129 0.399 2.421 1.00 1.00 H new ATOM 0 HD12 ILE A 5 8.400 0.347 1.177 1.00 1.00 H new ATOM 0 HD13 ILE A 5 8.658 1.273 2.675 1.00 1.00 H new ATOM 71 N PRO A 6 8.978 4.406 -2.654 1.00 1.00 N ATOM 72 CA PRO A 6 9.876 5.300 -3.399 1.00 1.00 C ATOM 73 C PRO A 6 10.311 6.507 -2.581 1.00 1.00 C ATOM 74 O PRO A 6 9.645 6.900 -1.624 1.00 1.00 O ATOM 75 CB PRO A 6 9.056 5.729 -4.606 1.00 1.00 C ATOM 76 CG PRO A 6 7.633 5.568 -4.187 1.00 1.00 C ATOM 77 CD PRO A 6 7.606 4.440 -3.184 1.00 1.00 C ATOM 0 HA PRO A 6 10.805 4.798 -3.669 1.00 1.00 H new ATOM 0 HB2 PRO A 6 9.271 6.761 -4.882 1.00 1.00 H new ATOM 0 HB3 PRO A 6 9.283 5.113 -5.476 1.00 1.00 H new ATOM 0 HG2 PRO A 6 7.252 6.489 -3.745 1.00 1.00 H new ATOM 0 HG3 PRO A 6 7.000 5.340 -5.044 1.00 1.00 H new ATOM 0 HD2 PRO A 6 6.877 4.624 -2.395 1.00 1.00 H new ATOM 0 HD3 PRO A 6 7.335 3.494 -3.653 1.00 1.00 H new ATOM 85 N SER A 7 11.437 7.085 -2.973 1.00 1.00 N ATOM 86 CA SER A 7 11.988 8.253 -2.290 1.00 1.00 C ATOM 87 C SER A 7 10.929 9.339 -2.145 1.00 1.00 C ATOM 88 O SER A 7 10.433 9.872 -3.137 1.00 1.00 O ATOM 89 CB SER A 7 13.182 8.793 -3.071 1.00 1.00 C ATOM 90 OG SER A 7 13.637 10.011 -2.499 1.00 1.00 O ATOM 0 H SER A 7 11.992 6.764 -3.766 1.00 1.00 H new ATOM 0 HA SER A 7 12.314 7.952 -1.294 1.00 1.00 H new ATOM 0 HB2 SER A 7 13.988 8.059 -3.069 1.00 1.00 H new ATOM 0 HB3 SER A 7 12.901 8.955 -4.112 1.00 1.00 H new ATOM 0 HG SER A 7 14.576 9.917 -2.233 1.00 1.00 H new ATOM 96 N GLY A 8 10.590 9.666 -0.900 1.00 1.00 N ATOM 97 CA GLY A 8 9.593 10.696 -0.622 1.00 1.00 C ATOM 98 C GLY A 8 8.295 10.082 -0.107 1.00 1.00 C ATOM 99 O GLY A 8 7.299 10.782 0.075 1.00 1.00 O ATOM 0 H GLY A 8 10.991 9.233 -0.068 1.00 1.00 H new ATOM 0 HA2 GLY A 8 9.985 11.396 0.116 1.00 1.00 H new ATOM 0 HA3 GLY A 8 9.394 11.267 -1.529 1.00 1.00 H new ATOM 103 N GLN A 9 8.311 8.774 0.128 1.00 1.00 N ATOM 104 CA GLN A 9 7.130 8.072 0.625 1.00 1.00 C ATOM 105 C GLN A 9 7.414 7.461 1.991 1.00 1.00 C ATOM 106 O GLN A 9 8.566 7.266 2.364 1.00 1.00 O ATOM 107 CB GLN A 9 6.719 6.981 -0.359 1.00 1.00 C ATOM 108 CG GLN A 9 5.502 7.406 -1.173 1.00 1.00 C ATOM 109 CD GLN A 9 4.802 6.183 -1.752 1.00 1.00 C ATOM 110 OE1 GLN A 9 4.547 6.113 -2.954 1.00 1.00 O ATOM 111 NE2 GLN A 9 4.493 5.219 -0.895 1.00 1.00 N ATOM 0 H GLN A 9 9.126 8.178 -0.017 1.00 1.00 H new ATOM 0 HA GLN A 9 6.314 8.787 0.724 1.00 1.00 H new ATOM 0 HB2 GLN A 9 7.550 6.760 -1.029 1.00 1.00 H new ATOM 0 HB3 GLN A 9 6.495 6.063 0.184 1.00 1.00 H new ATOM 0 HG2 GLN A 9 4.811 7.965 -0.542 1.00 1.00 H new ATOM 0 HG3 GLN A 9 5.809 8.073 -1.978 1.00 1.00 H new ATOM 0 HE21 GLN A 9 4.724 5.322 0.093 1.00 1.00 H new ATOM 0 HE22 GLN A 9 4.024 4.375 -1.224 1.00 1.00 H new ATOM 120 N PRO A 10 6.359 7.157 2.760 1.00 1.00 N ATOM 121 CA PRO A 10 6.499 6.570 4.102 1.00 1.00 C ATOM 122 C PRO A 10 6.880 5.093 4.062 1.00 1.00 C ATOM 123 O PRO A 10 6.126 4.258 3.561 1.00 1.00 O ATOM 124 CB PRO A 10 5.124 6.761 4.728 1.00 1.00 C ATOM 125 CG PRO A 10 4.171 6.855 3.581 1.00 1.00 C ATOM 126 CD PRO A 10 4.951 7.364 2.392 1.00 1.00 C ATOM 0 HA PRO A 10 7.301 7.045 4.667 1.00 1.00 H new ATOM 0 HB2 PRO A 10 4.871 5.926 5.381 1.00 1.00 H new ATOM 0 HB3 PRO A 10 5.093 7.663 5.339 1.00 1.00 H new ATOM 0 HG2 PRO A 10 3.732 5.881 3.365 1.00 1.00 H new ATOM 0 HG3 PRO A 10 3.348 7.529 3.819 1.00 1.00 H new ATOM 0 HD2 PRO A 10 4.693 6.818 1.485 1.00 1.00 H new ATOM 0 HD3 PRO A 10 4.741 8.416 2.201 1.00 1.00 H new ATOM 134 N CYS A 11 8.057 4.780 4.601 1.00 1.00 N ATOM 135 CA CYS A 11 8.553 3.406 4.642 1.00 1.00 C ATOM 136 C CYS A 11 8.608 2.905 6.081 1.00 1.00 C ATOM 137 O CYS A 11 8.930 3.661 6.998 1.00 1.00 O ATOM 138 CB CYS A 11 9.949 3.340 4.025 1.00 1.00 C ATOM 139 SG CYS A 11 11.196 4.127 5.065 1.00 1.00 S ATOM 0 H CYS A 11 8.688 5.464 5.018 1.00 1.00 H new ATOM 0 HA CYS A 11 7.873 2.773 4.072 1.00 1.00 H new ATOM 0 HB2 CYS A 11 10.222 2.298 3.860 1.00 1.00 H new ATOM 0 HB3 CYS A 11 9.935 3.824 3.049 1.00 1.00 H new ATOM 144 N PRO A 12 8.297 1.617 6.295 1.00 1.00 N ATOM 145 CA PRO A 12 8.318 1.007 7.630 1.00 1.00 C ATOM 146 C PRO A 12 9.738 0.682 8.079 1.00 1.00 C ATOM 147 O PRO A 12 10.179 1.120 9.142 1.00 1.00 O ATOM 148 CB PRO A 12 7.497 -0.264 7.464 1.00 1.00 C ATOM 149 CG PRO A 12 7.585 -0.616 6.014 1.00 1.00 C ATOM 150 CD PRO A 12 7.910 0.652 5.256 1.00 1.00 C ATOM 0 HA PRO A 12 7.919 1.675 8.394 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.890 -1.068 8.087 1.00 1.00 H new ATOM 0 HB3 PRO A 12 6.462 -0.104 7.766 1.00 1.00 H new ATOM 0 HG2 PRO A 12 8.355 -1.369 5.849 1.00 1.00 H new ATOM 0 HG3 PRO A 12 6.644 -1.041 5.665 1.00 1.00 H new ATOM 0 HD2 PRO A 12 8.719 0.491 4.543 1.00 1.00 H new ATOM 0 HD3 PRO A 12 7.050 1.005 4.688 1.00 1.00 H new ATOM 158 N TYR A 13 10.452 -0.080 7.257 1.00 1.00 N ATOM 159 CA TYR A 13 11.828 -0.457 7.558 1.00 1.00 C ATOM 160 C TYR A 13 12.738 -0.056 6.408 1.00 1.00 C ATOM 161 O TYR A 13 12.273 0.191 5.295 1.00 1.00 O ATOM 162 CB TYR A 13 11.933 -1.964 7.780 1.00 1.00 C ATOM 163 CG TYR A 13 10.668 -2.574 8.324 1.00 1.00 C ATOM 164 CD1 TYR A 13 10.473 -2.664 9.691 1.00 1.00 C ATOM 165 CD2 TYR A 13 9.702 -3.050 7.456 1.00 1.00 C ATOM 166 CE1 TYR A 13 9.311 -3.232 10.187 1.00 1.00 C ATOM 167 CE2 TYR A 13 8.542 -3.616 7.953 1.00 1.00 C ATOM 168 CZ TYR A 13 8.353 -3.704 9.316 1.00 1.00 C ATOM 169 OH TYR A 13 7.198 -4.267 9.810 1.00 1.00 O ATOM 0 H TYR A 13 10.099 -0.450 6.374 1.00 1.00 H new ATOM 0 HA TYR A 13 12.135 0.060 8.467 1.00 1.00 H new ATOM 0 HB2 TYR A 13 12.185 -2.447 6.836 1.00 1.00 H new ATOM 0 HB3 TYR A 13 12.752 -2.167 8.470 1.00 1.00 H new ATOM 0 HD1 TYR A 13 11.226 -2.292 10.370 1.00 1.00 H new ATOM 0 HD2 TYR A 13 9.854 -2.980 6.389 1.00 1.00 H new ATOM 0 HE1 TYR A 13 9.156 -3.305 11.253 1.00 1.00 H new ATOM 0 HE2 TYR A 13 7.787 -3.988 7.276 1.00 1.00 H new ATOM 0 HH TYR A 13 6.627 -4.548 9.065 1.00 1.00 H new ATOM 179 N ASN A 14 14.038 -0.007 6.674 1.00 1.00 N ATOM 180 CA ASN A 14 15.012 0.350 5.654 1.00 1.00 C ATOM 181 C ASN A 14 15.124 -0.765 4.616 1.00 1.00 C ATOM 182 O ASN A 14 15.822 -0.624 3.613 1.00 1.00 O ATOM 183 CB ASN A 14 16.373 0.596 6.300 1.00 1.00 C ATOM 184 CG ASN A 14 16.231 1.385 7.587 1.00 1.00 C ATOM 185 OD1 ASN A 14 15.125 1.661 8.050 1.00 1.00 O ATOM 186 ND2 ASN A 14 17.362 1.748 8.167 1.00 1.00 N ATOM 0 H ASN A 14 14.441 -0.210 7.589 1.00 1.00 H new ATOM 0 HA ASN A 14 14.681 1.261 5.156 1.00 1.00 H new ATOM 0 HB2 ASN A 14 16.859 -0.358 6.506 1.00 1.00 H new ATOM 0 HB3 ASN A 14 17.016 1.138 5.606 1.00 1.00 H new ATOM 0 HD21 ASN A 14 17.341 2.281 9.037 1.00 1.00 H new ATOM 0 HD22 ASN A 14 18.256 1.496 7.745 1.00 1.00 H new ATOM 193 N GLU A 15 14.437 -1.879 4.871 1.00 1.00 N ATOM 194 CA GLU A 15 14.460 -3.027 3.971 1.00 1.00 C ATOM 195 C GLU A 15 13.259 -3.007 3.032 1.00 1.00 C ATOM 196 O GLU A 15 13.199 -3.778 2.073 1.00 1.00 O ATOM 197 CB GLU A 15 14.448 -4.316 4.788 1.00 1.00 C ATOM 198 CG GLU A 15 15.324 -5.389 4.146 1.00 1.00 C ATOM 199 CD GLU A 15 16.749 -4.877 3.977 1.00 1.00 C ATOM 200 OE1 GLU A 15 17.315 -4.355 4.960 1.00 1.00 O ATOM 201 OE2 GLU A 15 17.296 -5.000 2.862 1.00 1.00 O ATOM 0 H GLU A 15 13.855 -2.008 5.699 1.00 1.00 H new ATOM 0 HA GLU A 15 15.368 -2.977 3.371 1.00 1.00 H new ATOM 0 HB2 GLU A 15 14.802 -4.112 5.799 1.00 1.00 H new ATOM 0 HB3 GLU A 15 13.426 -4.683 4.876 1.00 1.00 H new ATOM 0 HG2 GLU A 15 15.324 -6.286 4.765 1.00 1.00 H new ATOM 0 HG3 GLU A 15 14.914 -5.670 3.176 1.00 1.00 H new ATOM 208 N ASN A 16 12.298 -2.133 3.313 1.00 1.00 N ATOM 209 CA ASN A 16 11.095 -2.033 2.491 1.00 1.00 C ATOM 210 C ASN A 16 11.137 -0.787 1.616 1.00 1.00 C ATOM 211 O ASN A 16 10.138 -0.420 0.996 1.00 1.00 O ATOM 212 CB ASN A 16 9.856 -2.001 3.381 1.00 1.00 C ATOM 213 CG ASN A 16 8.669 -2.624 2.655 1.00 1.00 C ATOM 214 OD1 ASN A 16 8.831 -3.549 1.858 1.00 1.00 O ATOM 215 ND2 ASN A 16 7.473 -2.117 2.931 1.00 1.00 N ATOM 0 H ASN A 16 12.327 -1.485 4.101 1.00 1.00 H new ATOM 0 HA ASN A 16 11.050 -2.908 1.842 1.00 1.00 H new ATOM 0 HB2 ASN A 16 10.050 -2.543 4.307 1.00 1.00 H new ATOM 0 HB3 ASN A 16 9.624 -0.972 3.656 1.00 1.00 H new ATOM 0 HD21 ASN A 16 6.642 -2.494 2.476 1.00 1.00 H new ATOM 0 HD22 ASN A 16 7.386 -1.351 3.598 1.00 1.00 H new ATOM 222 N CYS A 17 12.295 -0.140 1.562 1.00 1.00 N ATOM 223 CA CYS A 17 12.456 1.064 0.754 1.00 1.00 C ATOM 224 C CYS A 17 12.980 0.708 -0.629 1.00 1.00 C ATOM 225 O CYS A 17 13.768 -0.225 -0.782 1.00 1.00 O ATOM 226 CB CYS A 17 13.417 2.033 1.435 1.00 1.00 C ATOM 227 SG CYS A 17 12.597 3.554 1.937 1.00 1.00 S ATOM 0 H CYS A 17 13.134 -0.427 2.066 1.00 1.00 H new ATOM 0 HA CYS A 17 11.482 1.542 0.651 1.00 1.00 H new ATOM 0 HB2 CYS A 17 13.857 1.553 2.309 1.00 1.00 H new ATOM 0 HB3 CYS A 17 14.236 2.270 0.755 1.00 1.00 H new ATOM 232 N CYS A 18 12.545 1.460 -1.633 1.00 1.00 N ATOM 233 CA CYS A 18 12.981 1.226 -3.000 1.00 1.00 C ATOM 234 C CYS A 18 14.494 1.333 -3.075 1.00 1.00 C ATOM 235 O CYS A 18 15.157 0.542 -3.745 1.00 1.00 O ATOM 236 CB CYS A 18 12.333 2.248 -3.925 1.00 1.00 C ATOM 237 SG CYS A 18 10.553 2.004 -4.078 1.00 1.00 S ATOM 0 H CYS A 18 11.892 2.236 -1.524 1.00 1.00 H new ATOM 0 HA CYS A 18 12.681 0.226 -3.314 1.00 1.00 H new ATOM 0 HB2 CYS A 18 12.528 3.252 -3.547 1.00 1.00 H new ATOM 0 HB3 CYS A 18 12.792 2.184 -4.912 1.00 1.00 H new ATOM 242 N SER A 19 15.033 2.317 -2.366 1.00 1.00 N ATOM 243 CA SER A 19 16.469 2.544 -2.323 1.00 1.00 C ATOM 244 C SER A 19 17.094 1.750 -1.180 1.00 1.00 C ATOM 245 O SER A 19 18.317 1.646 -1.079 1.00 1.00 O ATOM 246 CB SER A 19 16.756 4.030 -2.139 1.00 1.00 C ATOM 247 OG SER A 19 16.770 4.363 -0.758 1.00 1.00 O ATOM 0 H SER A 19 14.489 2.976 -1.808 1.00 1.00 H new ATOM 0 HA SER A 19 16.905 2.210 -3.264 1.00 1.00 H new ATOM 0 HB2 SER A 19 17.716 4.280 -2.590 1.00 1.00 H new ATOM 0 HB3 SER A 19 15.998 4.620 -2.655 1.00 1.00 H new ATOM 0 HG SER A 19 17.051 5.296 -0.649 1.00 1.00 H new ATOM 253 N GLN A 20 16.246 1.193 -0.319 1.00 1.00 N ATOM 254 CA GLN A 20 16.706 0.407 0.822 1.00 1.00 C ATOM 255 C GLN A 20 17.191 1.316 1.945 1.00 1.00 C ATOM 256 O GLN A 20 17.694 0.842 2.963 1.00 1.00 O ATOM 257 CB GLN A 20 17.825 -0.535 0.395 1.00 1.00 C ATOM 258 CG GLN A 20 17.503 -1.981 0.766 1.00 1.00 C ATOM 259 CD GLN A 20 16.109 -2.356 0.277 1.00 1.00 C ATOM 260 OE1 GLN A 20 15.114 -2.115 0.961 1.00 1.00 O ATOM 261 NE2 GLN A 20 16.038 -2.951 -0.907 1.00 1.00 N ATOM 0 H GLN A 20 15.232 1.272 -0.391 1.00 1.00 H new ATOM 0 HA GLN A 20 15.866 -0.181 1.192 1.00 1.00 H new ATOM 0 HB2 GLN A 20 17.977 -0.458 -0.682 1.00 1.00 H new ATOM 0 HB3 GLN A 20 18.758 -0.234 0.871 1.00 1.00 H new ATOM 0 HG2 GLN A 20 18.242 -2.650 0.325 1.00 1.00 H new ATOM 0 HG3 GLN A 20 17.563 -2.108 1.847 1.00 1.00 H new ATOM 0 HE21 GLN A 20 16.889 -3.131 -1.439 1.00 1.00 H new ATOM 0 HE22 GLN A 20 15.132 -3.228 -1.285 1.00 1.00 H new ATOM 270 N SER A 21 17.038 2.624 1.758 1.00 1.00 N ATOM 271 CA SER A 21 17.460 3.592 2.760 1.00 1.00 C ATOM 272 C SER A 21 16.251 4.307 3.351 1.00 1.00 C ATOM 273 O SER A 21 15.586 5.079 2.666 1.00 1.00 O ATOM 274 CB SER A 21 18.402 4.610 2.127 1.00 1.00 C ATOM 275 OG SER A 21 19.728 4.102 2.093 1.00 1.00 O ATOM 0 H SER A 21 16.625 3.036 0.921 1.00 1.00 H new ATOM 0 HA SER A 21 17.980 3.065 3.560 1.00 1.00 H new ATOM 0 HB2 SER A 21 18.069 4.844 1.116 1.00 1.00 H new ATOM 0 HB3 SER A 21 18.376 5.541 2.694 1.00 1.00 H new ATOM 0 HG SER A 21 20.322 4.765 1.683 1.00 1.00 H new ATOM 281 N CYS A 22 15.970 4.050 4.626 1.00 1.00 N ATOM 282 CA CYS A 22 14.842 4.681 5.304 1.00 1.00 C ATOM 283 C CYS A 22 15.347 5.736 6.281 1.00 1.00 C ATOM 284 O CYS A 22 16.363 5.541 6.948 1.00 1.00 O ATOM 285 CB CYS A 22 14.023 3.627 6.044 1.00 1.00 C ATOM 286 SG CYS A 22 12.772 2.862 4.994 1.00 1.00 S ATOM 0 H CYS A 22 16.508 3.409 5.210 1.00 1.00 H new ATOM 0 HA CYS A 22 14.206 5.164 4.562 1.00 1.00 H new ATOM 0 HB2 CYS A 22 14.691 2.856 6.428 1.00 1.00 H new ATOM 0 HB3 CYS A 22 13.538 4.087 6.905 1.00 1.00 H new ATOM 291 N THR A 23 14.639 6.858 6.355 1.00 1.00 N ATOM 292 CA THR A 23 15.022 7.954 7.243 1.00 1.00 C ATOM 293 C THR A 23 13.812 8.443 8.034 1.00 1.00 C ATOM 294 O THR A 23 12.705 7.943 7.854 1.00 1.00 O ATOM 295 CB THR A 23 15.610 9.093 6.413 1.00 1.00 C ATOM 296 OG1 THR A 23 15.745 10.264 7.203 1.00 1.00 O ATOM 297 CG2 THR A 23 14.736 9.383 5.196 1.00 1.00 C ATOM 0 H THR A 23 13.795 7.034 5.810 1.00 1.00 H new ATOM 0 HA THR A 23 15.771 7.600 7.951 1.00 1.00 H new ATOM 0 HB THR A 23 16.597 8.785 6.067 1.00 1.00 H new ATOM 0 HG1 THR A 23 16.125 10.984 6.658 1.00 1.00 H new ATOM 0 HG21 THR A 23 15.174 10.198 4.619 1.00 1.00 H new ATOM 0 HG22 THR A 23 14.672 8.491 4.573 1.00 1.00 H new ATOM 0 HG23 THR A 23 13.737 9.668 5.525 1.00 1.00 H new ATOM 305 N PHE A 24 14.028 9.416 8.913 1.00 1.00 N ATOM 306 CA PHE A 24 12.949 9.968 9.731 1.00 1.00 C ATOM 307 C PHE A 24 12.754 11.450 9.422 1.00 1.00 C ATOM 308 O PHE A 24 13.676 12.251 9.577 1.00 1.00 O ATOM 309 CB PHE A 24 13.275 9.792 11.210 1.00 1.00 C ATOM 310 CG PHE A 24 12.349 8.834 11.917 1.00 1.00 C ATOM 311 CD1 PHE A 24 11.033 9.192 12.156 1.00 1.00 C ATOM 312 CD2 PHE A 24 12.816 7.600 12.334 1.00 1.00 C ATOM 313 CE1 PHE A 24 10.184 8.315 12.811 1.00 1.00 C ATOM 314 CE2 PHE A 24 11.967 6.722 12.989 1.00 1.00 C ATOM 315 CZ PHE A 24 10.651 7.079 13.227 1.00 1.00 C ATOM 0 H PHE A 24 14.941 9.840 9.079 1.00 1.00 H new ATOM 0 HA PHE A 24 12.028 9.434 9.498 1.00 1.00 H new ATOM 0 HB2 PHE A 24 14.300 9.435 11.309 1.00 1.00 H new ATOM 0 HB3 PHE A 24 13.227 10.763 11.703 1.00 1.00 H new ATOM 0 HD1 PHE A 24 10.668 10.155 11.832 1.00 1.00 H new ATOM 0 HD2 PHE A 24 13.843 7.321 12.149 1.00 1.00 H new ATOM 0 HE1 PHE A 24 9.158 8.595 12.997 1.00 1.00 H new ATOM 0 HE2 PHE A 24 12.332 5.759 13.314 1.00 1.00 H new ATOM 0 HZ PHE A 24 9.989 6.395 13.737 1.00 1.00 H new ATOM 325 N LYS A 25 11.548 11.810 8.990 1.00 1.00 N ATOM 326 CA LYS A 25 11.230 13.198 8.667 1.00 1.00 C ATOM 327 C LYS A 25 10.075 13.686 9.533 1.00 1.00 C ATOM 328 O LYS A 25 9.251 12.893 9.988 1.00 1.00 O ATOM 329 CB LYS A 25 10.864 13.319 7.190 1.00 1.00 C ATOM 330 CG LYS A 25 10.236 14.676 6.887 1.00 1.00 C ATOM 331 CD LYS A 25 9.961 14.837 5.393 1.00 1.00 C ATOM 332 CE LYS A 25 10.772 15.987 4.805 1.00 1.00 C ATOM 333 NZ LYS A 25 9.993 17.257 4.814 1.00 1.00 N ATOM 0 H LYS A 25 10.774 11.159 8.855 1.00 1.00 H new ATOM 0 HA LYS A 25 12.105 13.816 8.867 1.00 1.00 H new ATOM 0 HB2 LYS A 25 11.757 13.184 6.579 1.00 1.00 H new ATOM 0 HB3 LYS A 25 10.169 12.525 6.919 1.00 1.00 H new ATOM 0 HG2 LYS A 25 9.305 14.781 7.444 1.00 1.00 H new ATOM 0 HG3 LYS A 25 10.901 15.471 7.225 1.00 1.00 H new ATOM 0 HD2 LYS A 25 10.208 13.911 4.873 1.00 1.00 H new ATOM 0 HD3 LYS A 25 8.898 15.019 5.233 1.00 1.00 H new ATOM 0 HE2 LYS A 25 11.691 16.117 5.377 1.00 1.00 H new ATOM 0 HE3 LYS A 25 11.064 15.744 3.783 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 10.570 18.021 4.408 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 9.129 17.138 4.248 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 9.736 17.500 5.792 1.00 1.00 H new ATOM 347 N GLU A 26 10.024 14.994 9.765 1.00 1.00 N ATOM 348 CA GLU A 26 8.975 15.586 10.584 1.00 1.00 C ATOM 349 C GLU A 26 7.794 16.020 9.725 1.00 1.00 C ATOM 350 O GLU A 26 7.971 16.551 8.628 1.00 1.00 O ATOM 351 CB GLU A 26 9.525 16.784 11.351 1.00 1.00 C ATOM 352 CG GLU A 26 8.671 17.093 12.577 1.00 1.00 C ATOM 353 CD GLU A 26 9.362 16.591 13.839 1.00 1.00 C ATOM 354 OE1 GLU A 26 10.005 15.521 13.781 1.00 1.00 O ATOM 355 OE2 GLU A 26 9.260 17.268 14.883 1.00 1.00 O ATOM 0 H GLU A 26 10.699 15.664 9.396 1.00 1.00 H new ATOM 0 HA GLU A 26 8.628 14.833 11.291 1.00 1.00 H new ATOM 0 HB2 GLU A 26 10.550 16.582 11.660 1.00 1.00 H new ATOM 0 HB3 GLU A 26 9.556 17.655 10.697 1.00 1.00 H new ATOM 0 HG2 GLU A 26 8.501 18.167 12.649 1.00 1.00 H new ATOM 0 HG3 GLU A 26 7.693 16.621 12.477 1.00 1.00 H new ATOM 362 N ASN A 27 6.587 15.793 10.235 1.00 1.00 N ATOM 363 CA ASN A 27 5.366 16.159 9.527 1.00 1.00 C ATOM 364 C ASN A 27 4.845 17.496 10.034 1.00 1.00 C ATOM 365 O ASN A 27 5.506 18.176 10.818 1.00 1.00 O ATOM 366 CB ASN A 27 4.288 15.088 9.724 1.00 1.00 C ATOM 367 CG ASN A 27 4.846 13.866 10.445 1.00 1.00 C ATOM 368 OD1 ASN A 27 5.907 13.352 10.090 1.00 1.00 O ATOM 369 ND2 ASN A 27 4.128 13.401 11.461 1.00 1.00 N ATOM 0 H ASN A 27 6.429 15.354 11.142 1.00 1.00 H new ATOM 0 HA ASN A 27 5.600 16.239 8.465 1.00 1.00 H new ATOM 0 HB2 ASN A 27 3.459 15.504 10.297 1.00 1.00 H new ATOM 0 HB3 ASN A 27 3.887 14.790 8.755 1.00 1.00 H new ATOM 0 HD21 ASN A 27 4.450 12.586 11.982 1.00 1.00 H new ATOM 0 HD22 ASN A 27 3.254 13.859 11.720 1.00 1.00 H new ATOM 376 N GLU A 28 3.650 17.865 9.584 1.00 1.00 N ATOM 377 CA GLU A 28 3.028 19.115 9.993 1.00 1.00 C ATOM 378 C GLU A 28 2.179 18.893 11.236 1.00 1.00 C ATOM 379 O GLU A 28 1.846 19.838 11.951 1.00 1.00 O ATOM 380 CB GLU A 28 2.166 19.668 8.862 1.00 1.00 C ATOM 381 CG GLU A 28 1.534 21.001 9.253 1.00 1.00 C ATOM 382 CD GLU A 28 1.087 21.760 8.010 1.00 1.00 C ATOM 383 OE1 GLU A 28 1.767 21.648 6.968 1.00 1.00 O ATOM 384 OE2 GLU A 28 0.059 22.466 8.081 1.00 1.00 O ATOM 0 H GLU A 28 3.093 17.312 8.933 1.00 1.00 H new ATOM 0 HA GLU A 28 3.810 19.838 10.224 1.00 1.00 H new ATOM 0 HB2 GLU A 28 2.775 19.799 7.968 1.00 1.00 H new ATOM 0 HB3 GLU A 28 1.384 18.951 8.613 1.00 1.00 H new ATOM 0 HG2 GLU A 28 0.680 20.828 9.908 1.00 1.00 H new ATOM 0 HG3 GLU A 28 2.251 21.600 9.815 1.00 1.00 H new ATOM 391 N ASN A 29 1.832 17.634 11.489 1.00 1.00 N ATOM 392 CA ASN A 29 1.022 17.280 12.648 1.00 1.00 C ATOM 393 C ASN A 29 1.824 17.465 13.930 1.00 1.00 C ATOM 394 O ASN A 29 1.269 17.446 15.029 1.00 1.00 O ATOM 395 CB ASN A 29 0.554 15.832 12.531 1.00 1.00 C ATOM 396 CG ASN A 29 -0.736 15.628 13.315 1.00 1.00 C ATOM 397 OD1 ASN A 29 -1.547 16.546 13.443 1.00 1.00 O ATOM 398 ND2 ASN A 29 -0.926 14.424 13.839 1.00 1.00 N ATOM 0 H ASN A 29 2.100 16.842 10.905 1.00 1.00 H new ATOM 0 HA ASN A 29 0.152 17.936 12.682 1.00 1.00 H new ATOM 0 HB2 ASN A 29 0.395 15.578 11.483 1.00 1.00 H new ATOM 0 HB3 ASN A 29 1.326 15.162 12.908 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -1.772 14.228 14.374 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -0.226 13.694 13.707 1.00 1.00 H new ATOM 405 N GLY A 30 3.133 17.645 13.784 1.00 1.00 N ATOM 406 CA GLY A 30 4.012 17.836 14.928 1.00 1.00 C ATOM 407 C GLY A 30 4.620 16.513 15.368 1.00 1.00 C ATOM 408 O GLY A 30 5.159 16.400 16.469 1.00 1.00 O ATOM 0 H GLY A 30 3.608 17.662 12.881 1.00 1.00 H new ATOM 0 HA2 GLY A 30 4.805 18.538 14.670 1.00 1.00 H new ATOM 0 HA3 GLY A 30 3.452 18.277 15.753 1.00 1.00 H new ATOM 412 N ASN A 31 4.532 15.512 14.498 1.00 1.00 N ATOM 413 CA ASN A 31 5.073 14.192 14.788 1.00 1.00 C ATOM 414 C ASN A 31 6.248 13.901 13.867 1.00 1.00 C ATOM 415 O ASN A 31 6.652 14.753 13.079 1.00 1.00 O ATOM 416 CB ASN A 31 3.988 13.138 14.595 1.00 1.00 C ATOM 417 CG ASN A 31 3.202 12.943 15.885 1.00 1.00 C ATOM 418 OD1 ASN A 31 2.557 13.869 16.376 1.00 1.00 O ATOM 419 ND2 ASN A 31 3.255 11.735 16.434 1.00 1.00 N ATOM 0 H ASN A 31 4.089 15.592 13.583 1.00 1.00 H new ATOM 0 HA ASN A 31 5.418 14.165 15.822 1.00 1.00 H new ATOM 0 HB2 ASN A 31 3.315 13.443 13.794 1.00 1.00 H new ATOM 0 HB3 ASN A 31 4.439 12.194 14.290 1.00 1.00 H new ATOM 0 HD21 ASN A 31 2.748 11.545 17.298 1.00 1.00 H new ATOM 0 HD22 ASN A 31 3.803 10.997 15.991 1.00 1.00 H new ATOM 426 N THR A 32 6.792 12.694 13.962 1.00 1.00 N ATOM 427 CA THR A 32 7.916 12.299 13.122 1.00 1.00 C ATOM 428 C THR A 32 7.753 10.853 12.670 1.00 1.00 C ATOM 429 O THR A 32 7.630 9.945 13.494 1.00 1.00 O ATOM 430 CB THR A 32 9.237 12.487 13.877 1.00 1.00 C ATOM 431 OG1 THR A 32 10.276 12.791 12.959 1.00 1.00 O ATOM 432 CG2 THR A 32 9.607 11.242 14.681 1.00 1.00 C ATOM 0 H THR A 32 6.474 11.973 14.610 1.00 1.00 H new ATOM 0 HA THR A 32 7.935 12.935 12.237 1.00 1.00 H new ATOM 0 HB THR A 32 9.108 13.313 14.577 1.00 1.00 H new ATOM 0 HG1 THR A 32 10.461 13.753 12.981 1.00 1.00 H new ATOM 0 HG21 THR A 32 10.549 11.412 15.203 1.00 1.00 H new ATOM 0 HG22 THR A 32 8.822 11.032 15.408 1.00 1.00 H new ATOM 0 HG23 THR A 32 9.714 10.392 14.007 1.00 1.00 H new ATOM 440 N VAL A 33 7.755 10.644 11.360 1.00 1.00 N ATOM 441 CA VAL A 33 7.611 9.307 10.798 1.00 1.00 C ATOM 442 C VAL A 33 8.850 8.958 9.992 1.00 1.00 C ATOM 443 O VAL A 33 9.812 9.721 9.964 1.00 1.00 O ATOM 444 CB VAL A 33 6.373 9.237 9.908 1.00 1.00 C ATOM 445 CG1 VAL A 33 5.799 7.825 9.897 1.00 1.00 C ATOM 446 CG2 VAL A 33 5.317 10.237 10.375 1.00 1.00 C ATOM 0 H VAL A 33 7.855 11.384 10.666 1.00 1.00 H new ATOM 0 HA VAL A 33 7.495 8.590 11.611 1.00 1.00 H new ATOM 0 HB VAL A 33 6.669 9.497 8.892 1.00 1.00 H new ATOM 0 HG11 VAL A 33 4.917 7.796 9.257 1.00 1.00 H new ATOM 0 HG12 VAL A 33 6.548 7.131 9.515 1.00 1.00 H new ATOM 0 HG13 VAL A 33 5.521 7.537 10.911 1.00 1.00 H new ATOM 0 HG21 VAL A 33 4.442 10.172 9.728 1.00 1.00 H new ATOM 0 HG22 VAL A 33 5.027 10.008 11.401 1.00 1.00 H new ATOM 0 HG23 VAL A 33 5.727 11.246 10.330 1.00 1.00 H new ATOM 456 N LYS A 34 8.831 7.807 9.337 1.00 1.00 N ATOM 457 CA LYS A 34 9.965 7.376 8.534 1.00 1.00 C ATOM 458 C LYS A 34 9.588 7.345 7.057 1.00 1.00 C ATOM 459 O LYS A 34 8.611 6.706 6.674 1.00 1.00 O ATOM 460 CB LYS A 34 10.424 5.994 8.982 1.00 1.00 C ATOM 461 CG LYS A 34 11.544 6.096 10.011 1.00 1.00 C ATOM 462 CD LYS A 34 11.794 4.753 10.692 1.00 1.00 C ATOM 463 CE LYS A 34 12.531 3.792 9.765 1.00 1.00 C ATOM 464 NZ LYS A 34 13.149 2.671 10.530 1.00 1.00 N ATOM 0 H LYS A 34 8.045 7.156 9.346 1.00 1.00 H new ATOM 0 HA LYS A 34 10.781 8.086 8.672 1.00 1.00 H new ATOM 0 HB2 LYS A 34 9.582 5.448 9.408 1.00 1.00 H new ATOM 0 HB3 LYS A 34 10.769 5.424 8.119 1.00 1.00 H new ATOM 0 HG2 LYS A 34 12.458 6.435 9.524 1.00 1.00 H new ATOM 0 HG3 LYS A 34 11.285 6.844 10.761 1.00 1.00 H new ATOM 0 HD2 LYS A 34 12.378 4.906 11.600 1.00 1.00 H new ATOM 0 HD3 LYS A 34 10.844 4.313 10.994 1.00 1.00 H new ATOM 0 HE2 LYS A 34 11.837 3.392 9.026 1.00 1.00 H new ATOM 0 HE3 LYS A 34 13.304 4.332 9.218 1.00 1.00 H new ATOM 0 HZ1 LYS A 34 13.856 2.193 9.935 1.00 1.00 H new ATOM 0 HZ2 LYS A 34 13.611 3.046 11.383 1.00 1.00 H new ATOM 0 HZ3 LYS A 34 12.412 1.991 10.806 1.00 1.00 H new ATOM 478 N ARG A 35 10.372 8.035 6.235 1.00 1.00 N ATOM 479 CA ARG A 35 10.132 8.085 4.798 1.00 1.00 C ATOM 480 C ARG A 35 11.270 7.393 4.057 1.00 1.00 C ATOM 481 O ARG A 35 12.089 6.706 4.668 1.00 1.00 O ATOM 482 CB ARG A 35 10.000 9.536 4.340 1.00 1.00 C ATOM 483 CG ARG A 35 8.546 9.997 4.397 1.00 1.00 C ATOM 484 CD ARG A 35 8.401 11.277 5.215 1.00 1.00 C ATOM 485 NE ARG A 35 7.067 11.842 5.033 1.00 1.00 N ATOM 486 CZ ARG A 35 6.682 12.945 5.666 1.00 1.00 C ATOM 487 NH1 ARG A 35 7.509 13.554 6.505 1.00 1.00 N ATOM 488 NH2 ARG A 35 5.468 13.440 5.463 1.00 1.00 N ATOM 0 H ARG A 35 11.184 8.570 6.543 1.00 1.00 H new ATOM 0 HA ARG A 35 9.201 7.564 4.573 1.00 1.00 H new ATOM 0 HB2 ARG A 35 10.614 10.178 4.972 1.00 1.00 H new ATOM 0 HB3 ARG A 35 10.377 9.636 3.322 1.00 1.00 H new ATOM 0 HG2 ARG A 35 8.176 10.165 3.386 1.00 1.00 H new ATOM 0 HG3 ARG A 35 7.930 9.211 4.835 1.00 1.00 H new ATOM 0 HD2 ARG A 35 8.573 11.065 6.270 1.00 1.00 H new ATOM 0 HD3 ARG A 35 9.156 12.001 4.908 1.00 1.00 H new ATOM 0 HE ARG A 35 6.413 11.377 4.403 1.00 1.00 H new ATOM 0 HH11 ARG A 35 8.443 13.176 6.665 1.00 1.00 H new ATOM 0 HH12 ARG A 35 7.211 14.401 6.990 1.00 1.00 H new ATOM 0 HH21 ARG A 35 4.828 12.974 4.820 1.00 1.00 H new ATOM 0 HH22 ARG A 35 5.175 14.287 5.950 1.00 1.00 H new ATOM 502 N CYS A 36 11.313 7.562 2.739 1.00 1.00 N ATOM 503 CA CYS A 36 12.348 6.935 1.927 1.00 1.00 C ATOM 504 C CYS A 36 13.320 7.978 1.389 1.00 1.00 C ATOM 505 O CYS A 36 12.913 8.999 0.833 1.00 1.00 O ATOM 506 CB CYS A 36 11.709 6.173 0.772 1.00 1.00 C ATOM 507 SG CYS A 36 12.676 4.732 0.298 1.00 1.00 S ATOM 0 H CYS A 36 10.645 8.126 2.213 1.00 1.00 H new ATOM 0 HA CYS A 36 12.905 6.239 2.554 1.00 1.00 H new ATOM 0 HB2 CYS A 36 10.705 5.858 1.057 1.00 1.00 H new ATOM 0 HB3 CYS A 36 11.603 6.837 -0.086 1.00 1.00 H new ATOM 512 N ASP A 37 14.608 7.707 1.559 1.00 1.00 N ATOM 513 CA ASP A 37 15.660 8.605 1.097 1.00 1.00 C ATOM 514 C ASP A 37 15.530 8.855 -0.400 1.00 1.00 C ATOM 515 O ASP A 37 15.625 10.028 -0.817 1.00 0.00 O ATOM 516 CB ASP A 37 17.026 7.997 1.408 1.00 1.00 C ATOM 517 CG ASP A 37 17.500 8.443 2.785 1.00 1.00 C ATOM 518 OD1 ASP A 37 17.880 9.625 2.930 1.00 1.00 O ATOM 519 OD2 ASP A 37 17.490 7.612 3.717 1.00 1.00 O ATOM 520 OXT ASP A 37 15.332 7.877 -1.151 1.00 0.00 O ATOM 0 H ASP A 37 14.952 6.864 2.018 1.00 1.00 H new ATOM 0 HA ASP A 37 15.562 9.559 1.616 1.00 1.00 H new ATOM 0 HB2 ASP A 37 16.965 6.909 1.371 1.00 1.00 H new ATOM 0 HB3 ASP A 37 17.748 8.301 0.651 1.00 1.00 H new TER 525 ASP A 37