USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 141 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 10 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 11 HIS : no HD1:sc= -2.32 X(o=-2.3,f=-2.7!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -1.13 X(o=-1.1,f=-0.71!) USER MOD ----------------------------------------------------------------- ATOM 17 N ASP A 2 -3.994 -5.293 -4.231 1.00 1.00 N ATOM 18 CA ASP A 2 -4.493 -5.708 -2.924 1.00 1.00 C ATOM 19 C ASP A 2 -5.160 -4.540 -2.201 1.00 1.00 C ATOM 20 O ASP A 2 -4.702 -3.400 -2.292 1.00 1.00 O ATOM 21 CB ASP A 2 -3.349 -6.262 -2.072 1.00 1.00 C ATOM 22 CG ASP A 2 -2.658 -7.441 -2.730 1.00 1.00 C ATOM 23 OD1 ASP A 2 -3.300 -8.503 -2.870 1.00 1.00 O ATOM 24 OD2 ASP A 2 -1.475 -7.302 -3.104 1.00 1.00 O ATOM 0 HA ASP A 2 -5.236 -6.490 -3.077 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -2.620 -5.472 -1.889 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -3.738 -6.568 -1.101 1.00 1.00 H new ATOM 29 N PRO A 3 -6.252 -4.809 -1.463 1.00 1.00 N ATOM 30 CA PRO A 3 -6.974 -3.773 -0.720 1.00 1.00 C ATOM 31 C PRO A 3 -6.084 -3.086 0.298 1.00 1.00 C ATOM 32 O PRO A 3 -6.170 -1.878 0.511 1.00 1.00 O ATOM 33 CB PRO A 3 -8.101 -4.539 -0.018 1.00 1.00 C ATOM 34 CG PRO A 3 -7.675 -5.967 -0.037 1.00 1.00 C ATOM 35 CD PRO A 3 -6.862 -6.136 -1.288 1.00 1.00 C ATOM 0 HA PRO A 3 -7.336 -2.980 -1.374 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -8.242 -4.184 1.003 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -9.051 -4.405 -0.536 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -7.087 -6.211 0.847 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -8.538 -6.632 -0.039 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -6.109 -6.916 -1.178 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -7.484 -6.411 -2.140 1.00 1.00 H new ATOM 43 N CYS A 4 -5.222 -3.873 0.915 1.00 1.00 N ATOM 44 CA CYS A 4 -4.290 -3.363 1.914 1.00 1.00 C ATOM 45 C CYS A 4 -3.423 -2.261 1.314 1.00 1.00 C ATOM 46 O CYS A 4 -3.591 -1.079 1.627 1.00 1.00 O ATOM 47 CB CYS A 4 -3.424 -4.512 2.452 1.00 1.00 C ATOM 48 SG CYS A 4 -1.816 -4.008 3.153 1.00 1.00 S ATOM 0 H CYS A 4 -5.145 -4.875 0.743 1.00 1.00 H new ATOM 0 HA CYS A 4 -4.852 -2.935 2.744 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -3.987 -5.042 3.220 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -3.244 -5.220 1.643 1.00 1.00 H new ATOM 53 N GLU A 5 -2.504 -2.651 0.439 1.00 1.00 N ATOM 54 CA GLU A 5 -1.625 -1.693 -0.214 1.00 1.00 C ATOM 55 C GLU A 5 -2.448 -0.615 -0.914 1.00 1.00 C ATOM 56 O GLU A 5 -2.005 0.529 -1.054 1.00 1.00 O ATOM 57 CB GLU A 5 -0.707 -2.406 -1.209 1.00 1.00 C ATOM 58 CG GLU A 5 0.459 -3.125 -0.552 1.00 1.00 C ATOM 59 CD GLU A 5 1.597 -3.393 -1.516 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.833 -2.549 -2.406 1.00 1.00 O ATOM 61 OE2 GLU A 5 2.252 -4.448 -1.384 1.00 1.00 O ATOM 0 H GLU A 5 -2.349 -3.622 0.167 1.00 1.00 H new ATOM 0 HA GLU A 5 -1.003 -1.214 0.542 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -1.293 -3.127 -1.779 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.319 -1.677 -1.920 1.00 1.00 H new ATOM 0 HG2 GLU A 5 0.827 -2.526 0.281 1.00 1.00 H new ATOM 0 HG3 GLU A 5 0.110 -4.070 -0.136 1.00 1.00 H new ATOM 68 N GLU A 6 -3.658 -0.982 -1.327 1.00 1.00 N ATOM 69 CA GLU A 6 -4.554 -0.049 -1.988 1.00 1.00 C ATOM 70 C GLU A 6 -5.043 0.995 -0.990 1.00 1.00 C ATOM 71 O GLU A 6 -5.169 2.174 -1.319 1.00 1.00 O ATOM 72 CB GLU A 6 -5.737 -0.804 -2.603 1.00 1.00 C ATOM 73 CG GLU A 6 -6.888 0.094 -3.022 1.00 1.00 C ATOM 74 CD GLU A 6 -7.383 -0.203 -4.424 1.00 1.00 C ATOM 75 OE1 GLU A 6 -6.838 0.386 -5.382 1.00 1.00 O ATOM 76 OE2 GLU A 6 -8.314 -1.024 -4.565 1.00 1.00 O ATOM 0 H GLU A 6 -4.038 -1.922 -1.213 1.00 1.00 H new ATOM 0 HA GLU A 6 -4.016 0.460 -2.788 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -5.388 -1.361 -3.473 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -6.103 -1.535 -1.882 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -7.711 -0.025 -2.318 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -6.570 1.135 -2.967 1.00 1.00 H new ATOM 83 N VAL A 7 -5.299 0.551 0.237 1.00 1.00 N ATOM 84 CA VAL A 7 -5.752 1.442 1.289 1.00 1.00 C ATOM 85 C VAL A 7 -4.636 2.404 1.667 1.00 1.00 C ATOM 86 O VAL A 7 -4.875 3.587 1.914 1.00 1.00 O ATOM 87 CB VAL A 7 -6.207 0.658 2.532 1.00 1.00 C ATOM 88 CG1 VAL A 7 -6.490 1.595 3.700 1.00 1.00 C ATOM 89 CG2 VAL A 7 -7.431 -0.188 2.213 1.00 1.00 C ATOM 0 H VAL A 7 -5.199 -0.423 0.523 1.00 1.00 H new ATOM 0 HA VAL A 7 -6.607 2.002 0.911 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.395 -0.007 2.826 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -6.810 1.013 4.564 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -5.585 2.149 3.950 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.278 2.295 3.422 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -7.738 -0.735 3.105 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.245 0.459 1.886 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.188 -0.895 1.419 1.00 1.00 H new ATOM 99 N CYS A 8 -3.412 1.888 1.693 1.00 1.00 N ATOM 100 CA CYS A 8 -2.250 2.704 2.022 1.00 1.00 C ATOM 101 C CYS A 8 -2.085 3.815 1.005 1.00 1.00 C ATOM 102 O CYS A 8 -2.182 4.996 1.335 1.00 1.00 O ATOM 103 CB CYS A 8 -0.977 1.859 2.040 1.00 1.00 C ATOM 104 SG CYS A 8 -0.813 0.764 3.480 1.00 1.00 S ATOM 0 H CYS A 8 -3.200 0.911 1.491 1.00 1.00 H new ATOM 0 HA CYS A 8 -2.412 3.129 3.013 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -0.947 1.253 1.135 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -0.115 2.525 2.007 1.00 1.00 H new ATOM 109 N ILE A 9 -1.837 3.427 -0.239 1.00 1.00 N ATOM 110 CA ILE A 9 -1.660 4.392 -1.309 1.00 1.00 C ATOM 111 C ILE A 9 -2.838 5.363 -1.355 1.00 1.00 C ATOM 112 O ILE A 9 -2.661 6.567 -1.532 1.00 1.00 O ATOM 113 CB ILE A 9 -1.499 3.685 -2.667 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.157 2.950 -2.708 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.605 4.681 -3.814 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.295 1.467 -2.947 1.00 1.00 C ATOM 0 H ILE A 9 -1.755 2.453 -0.529 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.749 4.956 -1.107 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.304 2.960 -2.784 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.462 3.382 -3.495 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.367 3.112 -1.766 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.488 4.157 -4.763 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.581 5.166 -3.785 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -0.822 5.433 -3.716 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.693 1.008 -2.964 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.887 1.023 -2.147 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.791 1.297 -3.903 1.00 1.00 H new ATOM 128 N GLN A 10 -4.039 4.829 -1.176 1.00 1.00 N ATOM 129 CA GLN A 10 -5.243 5.647 -1.179 1.00 1.00 C ATOM 130 C GLN A 10 -5.290 6.544 0.056 1.00 1.00 C ATOM 131 O GLN A 10 -5.978 7.566 0.066 1.00 1.00 O ATOM 132 CB GLN A 10 -6.492 4.765 -1.231 1.00 1.00 C ATOM 133 CG GLN A 10 -6.814 4.249 -2.624 1.00 1.00 C ATOM 134 CD GLN A 10 -8.212 3.669 -2.720 1.00 1.00 C ATOM 135 OE1 GLN A 10 -8.853 3.391 -1.705 1.00 1.00 O ATOM 136 NE2 GLN A 10 -8.693 3.482 -3.943 1.00 1.00 N ATOM 0 H GLN A 10 -4.205 3.834 -1.027 1.00 1.00 H new ATOM 0 HA GLN A 10 -5.220 6.278 -2.068 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.356 3.916 -0.561 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -7.344 5.333 -0.857 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -6.712 5.063 -3.342 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -6.088 3.485 -2.902 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -8.128 3.726 -4.756 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.628 3.094 -4.070 1.00 1.00 H new ATOM 145 N HIS A 11 -4.557 6.157 1.097 1.00 1.00 N ATOM 146 CA HIS A 11 -4.521 6.929 2.333 1.00 1.00 C ATOM 147 C HIS A 11 -3.385 7.946 2.314 1.00 1.00 C ATOM 148 O HIS A 11 -3.608 9.148 2.461 1.00 1.00 O ATOM 149 CB HIS A 11 -4.366 5.998 3.536 1.00 1.00 C ATOM 150 CG HIS A 11 -5.660 5.411 4.010 1.00 1.00 C ATOM 151 ND1 HIS A 11 -5.935 5.168 5.339 1.00 1.00 N ATOM 152 CD2 HIS A 11 -6.760 5.021 3.322 1.00 1.00 C ATOM 153 CE1 HIS A 11 -7.146 4.651 5.449 1.00 1.00 C ATOM 154 NE2 HIS A 11 -7.667 4.553 4.240 1.00 1.00 N ATOM 0 H HIS A 11 -3.982 5.315 1.108 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.464 7.470 2.417 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -3.684 5.189 3.273 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -3.905 6.550 4.355 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -6.898 5.069 2.252 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -7.627 4.359 6.371 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -8.594 4.188 4.023 1.00 1.00 H new ATOM 163 N THR A 12 -2.166 7.453 2.136 1.00 1.00 N ATOM 164 CA THR A 12 -0.988 8.314 2.102 1.00 1.00 C ATOM 165 C THR A 12 -0.444 8.443 0.681 1.00 1.00 C ATOM 166 O THR A 12 -0.028 9.522 0.260 1.00 1.00 O ATOM 167 CB THR A 12 0.092 7.766 3.045 1.00 1.00 C ATOM 168 OG1 THR A 12 0.888 8.818 3.559 1.00 1.00 O ATOM 169 CG2 THR A 12 1.026 6.759 2.400 1.00 1.00 C ATOM 0 H THR A 12 -1.966 6.460 2.013 1.00 1.00 H new ATOM 0 HA THR A 12 -1.279 9.309 2.440 1.00 1.00 H new ATOM 0 HB THR A 12 -0.461 7.257 3.834 1.00 1.00 H new ATOM 0 HG1 THR A 12 1.569 8.449 4.159 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.759 6.421 3.133 1.00 1.00 H new ATOM 0 HG22 THR A 12 0.450 5.905 2.043 1.00 1.00 H new ATOM 0 HG23 THR A 12 1.541 7.226 1.561 1.00 1.00 H new ATOM 177 N GLY A 13 -0.453 7.335 -0.046 1.00 1.00 N ATOM 178 CA GLY A 13 0.041 7.334 -1.405 1.00 1.00 C ATOM 179 C GLY A 13 1.476 6.861 -1.501 1.00 1.00 C ATOM 180 O GLY A 13 2.197 7.223 -2.430 1.00 1.00 O ATOM 0 H GLY A 13 -0.796 6.433 0.285 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.592 6.691 -2.017 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -0.034 8.341 -1.816 1.00 1.00 H new ATOM 184 N ASP A 14 1.893 6.053 -0.532 1.00 1.00 N ATOM 185 CA ASP A 14 3.242 5.531 -0.498 1.00 1.00 C ATOM 186 C ASP A 14 3.253 4.040 -0.816 1.00 1.00 C ATOM 187 O ASP A 14 3.191 3.187 0.079 1.00 1.00 O ATOM 188 CB ASP A 14 3.837 5.776 0.873 1.00 1.00 C ATOM 189 CG ASP A 14 4.369 7.185 1.037 1.00 1.00 C ATOM 190 OD1 ASP A 14 5.159 7.626 0.176 1.00 1.00 O ATOM 191 OD2 ASP A 14 3.995 7.851 2.026 1.00 1.00 O ATOM 0 H ASP A 14 1.305 5.747 0.244 1.00 1.00 H new ATOM 0 HA ASP A 14 3.839 6.042 -1.253 1.00 1.00 H new ATOM 0 HB2 ASP A 14 3.078 5.588 1.633 1.00 1.00 H new ATOM 0 HB3 ASP A 14 4.645 5.065 1.046 1.00 1.00 H new ATOM 196 N VAL A 15 3.330 3.741 -2.101 1.00 1.00 N ATOM 197 CA VAL A 15 3.346 2.368 -2.576 1.00 1.00 C ATOM 198 C VAL A 15 4.456 1.569 -1.918 1.00 1.00 C ATOM 199 O VAL A 15 4.202 0.557 -1.274 1.00 1.00 O ATOM 200 CB VAL A 15 3.524 2.312 -4.102 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.575 0.872 -4.598 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.420 3.086 -4.804 1.00 1.00 C ATOM 0 H VAL A 15 3.383 4.440 -2.842 1.00 1.00 H new ATOM 0 HA VAL A 15 2.385 1.929 -2.309 1.00 1.00 H new ATOM 0 HB VAL A 15 4.477 2.783 -4.344 1.00 1.00 H new ATOM 0 HG11 VAL A 15 3.701 0.864 -5.681 1.00 1.00 H new ATOM 0 HG12 VAL A 15 4.414 0.356 -4.131 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.646 0.364 -4.338 1.00 1.00 H new ATOM 0 HG21 VAL A 15 2.567 3.032 -5.883 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.453 2.654 -4.548 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.447 4.128 -4.486 1.00 1.00 H new ATOM 212 N LYS A 16 5.686 2.028 -2.086 1.00 1.00 N ATOM 213 CA LYS A 16 6.835 1.347 -1.507 1.00 1.00 C ATOM 214 C LYS A 16 6.671 1.189 -0.002 1.00 1.00 C ATOM 215 O LYS A 16 7.185 0.239 0.590 1.00 1.00 O ATOM 216 CB LYS A 16 8.123 2.110 -1.820 1.00 1.00 C ATOM 217 CG LYS A 16 8.182 3.490 -1.187 1.00 1.00 C ATOM 218 CD LYS A 16 9.604 4.029 -1.159 1.00 1.00 C ATOM 219 CE LYS A 16 9.903 4.742 0.150 1.00 1.00 C ATOM 220 NZ LYS A 16 11.068 5.661 0.027 1.00 1.00 N ATOM 0 H LYS A 16 5.915 2.868 -2.618 1.00 1.00 H new ATOM 0 HA LYS A 16 6.898 0.354 -1.952 1.00 1.00 H new ATOM 0 HB2 LYS A 16 8.975 1.524 -1.475 1.00 1.00 H new ATOM 0 HB3 LYS A 16 8.222 2.211 -2.901 1.00 1.00 H new ATOM 0 HG2 LYS A 16 7.543 4.175 -1.744 1.00 1.00 H new ATOM 0 HG3 LYS A 16 7.789 3.443 -0.171 1.00 1.00 H new ATOM 0 HD2 LYS A 16 10.308 3.208 -1.297 1.00 1.00 H new ATOM 0 HD3 LYS A 16 9.750 4.718 -1.991 1.00 1.00 H new ATOM 0 HE2 LYS A 16 9.026 5.308 0.464 1.00 1.00 H new ATOM 0 HE3 LYS A 16 10.102 4.005 0.928 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 11.240 6.128 0.940 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 11.911 5.118 -0.248 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 10.868 6.380 -0.697 1.00 1.00 H new ATOM 234 N ALA A 17 5.945 2.116 0.615 1.00 1.00 N ATOM 235 CA ALA A 17 5.719 2.057 2.049 1.00 1.00 C ATOM 236 C ALA A 17 4.873 0.851 2.410 1.00 1.00 C ATOM 237 O ALA A 17 5.302 -0.002 3.191 1.00 1.00 O ATOM 238 CB ALA A 17 5.069 3.335 2.556 1.00 1.00 C ATOM 0 H ALA A 17 5.508 2.909 0.146 1.00 1.00 H new ATOM 0 HA ALA A 17 6.689 1.957 2.535 1.00 1.00 H new ATOM 0 HB1 ALA A 17 4.912 3.261 3.632 1.00 1.00 H new ATOM 0 HB2 ALA A 17 5.719 4.184 2.341 1.00 1.00 H new ATOM 0 HB3 ALA A 17 4.110 3.477 2.059 1.00 1.00 H new ATOM 244 N CYS A 18 3.679 0.757 1.834 1.00 1.00 N ATOM 245 CA CYS A 18 2.825 -0.387 2.123 1.00 1.00 C ATOM 246 C CYS A 18 3.401 -1.641 1.495 1.00 1.00 C ATOM 247 O CYS A 18 3.199 -2.749 1.983 1.00 1.00 O ATOM 248 CB CYS A 18 1.416 -0.166 1.613 1.00 1.00 C ATOM 249 SG CYS A 18 0.135 -0.859 2.716 1.00 1.00 S ATOM 0 H CYS A 18 3.290 1.438 1.183 1.00 1.00 H new ATOM 0 HA CYS A 18 2.784 -0.506 3.206 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.243 0.904 1.493 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.319 -0.617 0.625 1.00 1.00 H new ATOM 254 N GLU A 19 4.123 -1.451 0.407 1.00 1.00 N ATOM 255 CA GLU A 19 4.747 -2.563 -0.303 1.00 1.00 C ATOM 256 C GLU A 19 5.512 -3.447 0.668 1.00 1.00 C ATOM 257 O GLU A 19 5.407 -4.673 0.637 1.00 1.00 O ATOM 258 CB GLU A 19 5.693 -2.046 -1.379 1.00 1.00 C ATOM 259 CG GLU A 19 4.994 -1.642 -2.653 1.00 1.00 C ATOM 260 CD GLU A 19 5.390 -2.497 -3.841 1.00 1.00 C ATOM 261 OE1 GLU A 19 5.011 -3.686 -3.869 1.00 1.00 O ATOM 262 OE2 GLU A 19 6.080 -1.976 -4.744 1.00 1.00 O ATOM 0 H GLU A 19 4.295 -0.536 -0.009 1.00 1.00 H new ATOM 0 HA GLU A 19 3.960 -3.150 -0.776 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.242 -1.189 -0.988 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.428 -2.818 -1.607 1.00 1.00 H new ATOM 0 HG2 GLU A 19 3.916 -1.709 -2.507 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.222 -0.599 -2.871 1.00 1.00 H new ATOM 269 N GLU A 20 6.280 -2.802 1.536 1.00 1.00 N ATOM 270 CA GLU A 20 7.071 -3.510 2.535 1.00 1.00 C ATOM 271 C GLU A 20 6.266 -3.725 3.814 1.00 1.00 C ATOM 272 O GLU A 20 6.451 -4.721 4.513 1.00 1.00 O ATOM 273 CB GLU A 20 8.348 -2.736 2.846 1.00 1.00 C ATOM 274 CG GLU A 20 8.081 -1.331 3.335 1.00 1.00 C ATOM 275 CD GLU A 20 9.333 -0.632 3.826 1.00 1.00 C ATOM 276 OE1 GLU A 20 9.896 -1.072 4.851 1.00 1.00 O ATOM 277 OE2 GLU A 20 9.751 0.357 3.188 1.00 1.00 O ATOM 0 H GLU A 20 6.372 -1.787 1.569 1.00 1.00 H new ATOM 0 HA GLU A 20 7.337 -4.485 2.127 1.00 1.00 H new ATOM 0 HB2 GLU A 20 8.919 -3.276 3.602 1.00 1.00 H new ATOM 0 HB3 GLU A 20 8.967 -2.692 1.950 1.00 1.00 H new ATOM 0 HG2 GLU A 20 7.638 -0.748 2.527 1.00 1.00 H new ATOM 0 HG3 GLU A 20 7.349 -1.365 4.142 1.00 1.00 H new ATOM 284 N ALA A 21 5.377 -2.782 4.117 1.00 1.00 N ATOM 285 CA ALA A 21 4.549 -2.871 5.317 1.00 1.00 C ATOM 286 C ALA A 21 3.328 -3.769 5.104 1.00 1.00 C ATOM 287 O ALA A 21 2.576 -4.034 6.041 1.00 1.00 O ATOM 288 CB ALA A 21 4.111 -1.482 5.753 1.00 1.00 C ATOM 0 H ALA A 21 5.212 -1.950 3.550 1.00 1.00 H new ATOM 0 HA ALA A 21 5.154 -3.323 6.103 1.00 1.00 H new ATOM 0 HB1 ALA A 21 3.494 -1.559 6.648 1.00 1.00 H new ATOM 0 HB2 ALA A 21 4.990 -0.874 5.969 1.00 1.00 H new ATOM 0 HB3 ALA A 21 3.534 -1.015 4.955 1.00 1.00 H new ATOM 294 N CYS A 22 3.131 -4.231 3.871 1.00 1.00 N ATOM 295 CA CYS A 22 1.997 -5.092 3.549 1.00 1.00 C ATOM 296 C CYS A 22 2.461 -6.465 3.065 1.00 1.00 C ATOM 297 O CYS A 22 1.659 -7.260 2.572 1.00 1.00 O ATOM 298 CB CYS A 22 1.115 -4.437 2.481 1.00 1.00 C ATOM 299 SG CYS A 22 -0.495 -5.257 2.248 1.00 1.00 S ATOM 0 H CYS A 22 3.741 -4.024 3.080 1.00 1.00 H new ATOM 0 HA CYS A 22 1.416 -5.229 4.461 1.00 1.00 H new ATOM 0 HB2 CYS A 22 0.945 -3.395 2.753 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.651 -4.435 1.532 1.00 1.00 H new ATOM 304 N GLN A 23 3.754 -6.741 3.208 1.00 1.00 N ATOM 305 CA GLN A 23 4.312 -8.021 2.784 1.00 1.00 C ATOM 306 C GLN A 23 4.835 -8.810 3.980 1.00 1.00 C ATOM 307 O GLN A 23 4.490 -10.006 4.096 1.00 1.00 O ATOM 308 CB GLN A 23 5.437 -7.800 1.770 1.00 1.00 C ATOM 309 CG GLN A 23 6.647 -7.085 2.349 1.00 1.00 C ATOM 310 CD GLN A 23 7.786 -8.032 2.673 1.00 1.00 C ATOM 311 OE1 GLN A 23 7.771 -8.710 3.701 1.00 1.00 O ATOM 312 NE2 GLN A 23 8.780 -8.084 1.794 1.00 1.00 N ATOM 313 OXT GLN A 23 5.584 -8.226 4.791 1.00 1.00 O ATOM 0 H GLN A 23 4.434 -6.097 3.613 1.00 1.00 H new ATOM 0 HA GLN A 23 3.516 -8.598 2.312 1.00 1.00 H new ATOM 0 HB2 GLN A 23 5.751 -8.765 1.373 1.00 1.00 H new ATOM 0 HB3 GLN A 23 5.050 -7.221 0.931 1.00 1.00 H new ATOM 0 HG2 GLN A 23 6.995 -6.334 1.639 1.00 1.00 H new ATOM 0 HG3 GLN A 23 6.352 -6.555 3.254 1.00 1.00 H new ATOM 0 HE21 GLN A 23 8.750 -7.504 0.956 1.00 1.00 H new ATOM 0 HE22 GLN A 23 9.573 -8.704 1.957 1.00 1.00 H new