USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 130 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 3 CYS SG : rot 178:sc= 0.875 USER MOD Set 1.2: A 6 CYS SG : rot -150:sc= 0.363 USER MOD Set 1.3: A 11 HIS : no HD1:sc= -3.35! C(o=-2!,f=-18!) USER MOD Set 1.4: A 16 CYS SG : rot 129:sc= 0.134 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 157:sc= -0.656 (180deg=-1.37) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00595) USER MOD Single : A 17 THR OG1 : rot -24:sc= 0.278 USER MOD ----------------------------------------------------------------- ATOM 25 N GLY A 2 -3.662 -10.802 4.791 1.00 0.00 N ATOM 26 CA GLY A 2 -2.426 -10.463 4.070 1.00 0.00 C ATOM 27 C GLY A 2 -2.082 -8.973 4.194 1.00 0.00 C ATOM 28 O GLY A 2 -1.937 -8.460 5.310 1.00 0.00 O ATOM 0 HA2 GLY A 2 -1.602 -11.060 4.461 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.536 -10.724 3.017 1.00 0.00 H new ATOM 32 N CYS A 3 -1.969 -8.297 3.048 1.00 0.00 N ATOM 33 CA CYS A 3 -1.906 -6.844 2.913 1.00 0.00 C ATOM 34 C CYS A 3 -3.220 -6.192 3.375 1.00 0.00 C ATOM 35 O CYS A 3 -4.254 -6.835 3.567 1.00 0.00 O ATOM 36 CB CYS A 3 -1.642 -6.484 1.440 1.00 0.00 C ATOM 37 SG CYS A 3 -1.014 -4.773 1.253 1.00 0.00 S ATOM 0 H CYS A 3 -1.917 -8.773 2.147 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.098 -6.469 3.541 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.919 -7.183 1.020 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.563 -6.596 0.869 1.00 0.00 H new ATOM 0 HG CYS A 3 -0.758 -4.539 0.000 1.00 0.00 H new ATOM 42 N TRP A 4 -3.170 -4.878 3.440 1.00 0.00 N ATOM 43 CA TRP A 4 -4.298 -3.974 3.618 1.00 0.00 C ATOM 44 C TRP A 4 -4.982 -3.646 2.283 1.00 0.00 C ATOM 45 O TRP A 4 -6.207 -3.771 2.182 1.00 0.00 O ATOM 46 CB TRP A 4 -3.713 -2.740 4.296 1.00 0.00 C ATOM 47 CG TRP A 4 -4.347 -1.430 4.063 1.00 0.00 C ATOM 48 CD1 TRP A 4 -5.590 -1.014 4.399 1.00 0.00 C ATOM 49 CD2 TRP A 4 -3.671 -0.295 3.484 1.00 0.00 C ATOM 50 NE1 TRP A 4 -5.733 0.315 4.035 1.00 0.00 N ATOM 51 CE2 TRP A 4 -4.566 0.803 3.473 1.00 0.00 C ATOM 52 CE3 TRP A 4 -2.364 -0.092 3.010 1.00 0.00 C ATOM 53 CZ2 TRP A 4 -4.175 2.046 2.978 1.00 0.00 C ATOM 54 CZ3 TRP A 4 -1.981 1.143 2.490 1.00 0.00 C ATOM 55 CH2 TRP A 4 -2.882 2.215 2.453 1.00 0.00 C ATOM 0 H TRP A 4 -2.285 -4.376 3.366 1.00 0.00 H new ATOM 0 HA TRP A 4 -5.087 -4.419 4.224 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.718 -2.922 5.371 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.670 -2.660 3.991 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.348 -1.620 4.874 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.585 0.861 4.164 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.649 -0.901 3.049 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.864 2.877 2.998 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.978 1.275 2.111 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.586 3.162 2.025 1.00 0.00 H new ATOM 66 N LYS A 5 -4.206 -3.265 1.256 1.00 0.00 N ATOM 67 CA LYS A 5 -4.731 -2.800 -0.043 1.00 0.00 C ATOM 68 C LYS A 5 -4.390 -3.697 -1.236 1.00 0.00 C ATOM 69 O LYS A 5 -5.188 -3.747 -2.171 1.00 0.00 O ATOM 70 CB LYS A 5 -4.373 -1.312 -0.257 1.00 0.00 C ATOM 71 CG LYS A 5 -3.034 -0.999 -0.966 1.00 0.00 C ATOM 72 CD LYS A 5 -3.109 -0.924 -2.505 1.00 0.00 C ATOM 73 CE LYS A 5 -4.062 0.192 -2.954 1.00 0.00 C ATOM 74 NZ LYS A 5 -4.951 -0.268 -4.045 1.00 0.00 N ATOM 0 H LYS A 5 -3.187 -3.270 1.302 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.817 -2.883 0.008 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.175 -0.852 -0.833 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.360 -0.825 0.718 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.655 -0.049 -0.590 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.308 -1.763 -0.690 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.114 -0.744 -2.913 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.449 -1.880 -2.903 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.663 0.523 -2.107 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.485 1.053 -3.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.584 0.508 -4.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.376 -0.561 -4.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.518 -1.074 -3.714 1.00 0.00 H new ATOM 88 N CYS A 6 -3.254 -4.401 -1.212 1.00 0.00 N ATOM 89 CA CYS A 6 -2.755 -5.193 -2.344 1.00 0.00 C ATOM 90 C CYS A 6 -3.561 -6.501 -2.524 1.00 0.00 C ATOM 91 O CYS A 6 -3.917 -6.890 -3.637 1.00 0.00 O ATOM 92 CB CYS A 6 -1.256 -5.494 -2.129 1.00 0.00 C ATOM 93 SG CYS A 6 -0.279 -4.008 -1.750 1.00 0.00 S ATOM 0 H CYS A 6 -2.645 -4.438 -0.394 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.882 -4.615 -3.259 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.148 -6.210 -1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.854 -5.967 -3.025 1.00 0.00 H new ATOM 0 HG CYS A 6 0.935 -4.163 -2.189 1.00 0.00 H new ATOM 98 N GLY A 7 -3.869 -7.146 -1.397 1.00 0.00 N ATOM 99 CA GLY A 7 -4.754 -8.304 -1.252 1.00 0.00 C ATOM 100 C GLY A 7 -4.064 -9.662 -1.084 1.00 0.00 C ATOM 101 O GLY A 7 -4.641 -10.697 -1.411 1.00 0.00 O ATOM 0 H GLY A 7 -3.480 -6.853 -0.501 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.399 -8.137 -0.389 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.401 -8.354 -2.128 1.00 0.00 H new ATOM 105 N LYS A 8 -2.806 -9.674 -0.629 1.00 0.00 N ATOM 106 CA LYS A 8 -1.878 -10.812 -0.732 1.00 0.00 C ATOM 107 C LYS A 8 -0.983 -10.879 0.507 1.00 0.00 C ATOM 108 O LYS A 8 -0.742 -9.844 1.118 1.00 0.00 O ATOM 109 CB LYS A 8 -0.990 -10.625 -1.977 1.00 0.00 C ATOM 110 CG LYS A 8 -1.698 -10.059 -3.230 1.00 0.00 C ATOM 111 CD LYS A 8 -0.762 -9.817 -4.418 1.00 0.00 C ATOM 112 CE LYS A 8 0.017 -8.491 -4.398 1.00 0.00 C ATOM 113 NZ LYS A 8 0.908 -8.353 -3.225 1.00 0.00 N ATOM 0 H LYS A 8 -2.390 -8.867 -0.164 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.454 -11.734 -0.810 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.167 -9.960 -1.716 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.551 -11.589 -2.235 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.484 -10.751 -3.534 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.185 -9.120 -2.967 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.045 -10.637 -4.464 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.351 -9.857 -5.334 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.612 -8.413 -5.308 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.690 -7.662 -4.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.665 -7.674 -3.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.359 -8.011 -2.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.327 -9.277 -2.997 1.00 0.00 H new ATOM 127 N GLU A 9 -0.399 -12.022 0.857 1.00 0.00 N ATOM 128 CA GLU A 9 0.570 -12.120 1.970 1.00 0.00 C ATOM 129 C GLU A 9 1.986 -11.624 1.597 1.00 0.00 C ATOM 130 O GLU A 9 2.999 -12.259 1.917 1.00 0.00 O ATOM 131 CB GLU A 9 0.590 -13.533 2.571 1.00 0.00 C ATOM 132 CG GLU A 9 -0.717 -13.908 3.275 1.00 0.00 C ATOM 133 CD GLU A 9 -0.529 -15.041 4.289 1.00 0.00 C ATOM 134 OE1 GLU A 9 0.400 -15.877 4.156 1.00 0.00 O ATOM 135 OE2 GLU A 9 -1.299 -15.071 5.283 1.00 0.00 O ATOM 0 H GLU A 9 -0.576 -12.909 0.386 1.00 0.00 H new ATOM 0 HA GLU A 9 0.219 -11.436 2.743 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.788 -14.255 1.779 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.412 -13.607 3.283 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.117 -13.031 3.784 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.454 -14.209 2.531 1.00 0.00 H new ATOM 142 N GLY A 10 2.072 -10.494 0.894 1.00 0.00 N ATOM 143 CA GLY A 10 3.337 -9.886 0.493 1.00 0.00 C ATOM 144 C GLY A 10 3.946 -9.017 1.594 1.00 0.00 C ATOM 145 O GLY A 10 5.164 -9.030 1.754 1.00 0.00 O ATOM 0 H GLY A 10 1.253 -9.970 0.584 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.043 -10.671 0.222 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.178 -9.279 -0.398 1.00 0.00 H new ATOM 149 N HIS A 11 3.111 -8.280 2.338 1.00 0.00 N ATOM 150 CA HIS A 11 3.532 -7.362 3.399 1.00 0.00 C ATOM 151 C HIS A 11 2.331 -6.851 4.228 1.00 0.00 C ATOM 152 O HIS A 11 1.192 -7.249 4.005 1.00 0.00 O ATOM 153 CB HIS A 11 4.276 -6.170 2.760 1.00 0.00 C ATOM 154 CG HIS A 11 3.518 -5.511 1.631 1.00 0.00 C ATOM 155 ND1 HIS A 11 3.885 -5.422 0.308 1.00 0.00 N ATOM 156 CD2 HIS A 11 2.335 -4.845 1.751 1.00 0.00 C ATOM 157 CE1 HIS A 11 2.958 -4.698 -0.339 1.00 0.00 C ATOM 158 NE2 HIS A 11 1.937 -4.388 0.479 1.00 0.00 N ATOM 0 H HIS A 11 2.099 -8.308 2.214 1.00 0.00 H new ATOM 0 HA HIS A 11 4.191 -7.901 4.080 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.480 -5.426 3.530 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.240 -6.514 2.385 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.791 -4.692 2.671 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.023 -4.404 -1.376 1.00 0.00 H new ATOM 0 HE2 HIS A 11 1.063 -3.923 0.232 1.00 0.00 H new ATOM 166 N GLN A 12 2.599 -5.904 5.130 1.00 0.00 N ATOM 167 CA GLN A 12 1.671 -5.089 5.923 1.00 0.00 C ATOM 168 C GLN A 12 1.705 -3.628 5.504 1.00 0.00 C ATOM 169 O GLN A 12 2.586 -3.208 4.762 1.00 0.00 O ATOM 170 CB GLN A 12 2.089 -5.234 7.394 1.00 0.00 C ATOM 171 CG GLN A 12 0.935 -5.593 8.330 1.00 0.00 C ATOM 172 CD GLN A 12 1.474 -5.904 9.721 1.00 0.00 C ATOM 173 OE1 GLN A 12 2.012 -6.973 9.982 1.00 0.00 O ATOM 174 NE2 GLN A 12 1.399 -4.973 10.639 1.00 0.00 N ATOM 0 H GLN A 12 3.567 -5.664 5.346 1.00 0.00 H new ATOM 0 HA GLN A 12 0.648 -5.433 5.767 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.858 -6.002 7.469 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.538 -4.299 7.728 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.226 -4.767 8.381 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.393 -6.454 7.940 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.952 -4.081 10.426 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.788 -5.140 11.567 1.00 0.00 H new ATOM 183 N MET A 13 0.765 -2.829 6.018 1.00 0.00 N ATOM 184 CA MET A 13 0.572 -1.411 5.685 1.00 0.00 C ATOM 185 C MET A 13 1.874 -0.617 5.679 1.00 0.00 C ATOM 186 O MET A 13 2.106 0.138 4.744 1.00 0.00 O ATOM 187 CB MET A 13 -0.388 -0.802 6.718 1.00 0.00 C ATOM 188 CG MET A 13 -1.765 -1.453 6.643 1.00 0.00 C ATOM 189 SD MET A 13 -2.632 -1.751 8.212 1.00 0.00 S ATOM 190 CE MET A 13 -3.093 -0.059 8.661 1.00 0.00 C ATOM 0 H MET A 13 0.090 -3.164 6.705 1.00 0.00 H new ATOM 0 HA MET A 13 0.166 -1.357 4.675 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.023 -0.929 7.719 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.480 0.270 6.545 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.402 -0.825 6.020 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.659 -2.409 6.129 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.636 -0.068 9.606 1.00 0.00 H new ATOM 0 HE2 MET A 13 -2.193 0.548 8.765 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.728 0.364 7.882 1.00 0.00 H new ATOM 200 N LYS A 14 2.730 -0.854 6.678 1.00 0.00 N ATOM 201 CA LYS A 14 4.024 -0.197 6.879 1.00 0.00 C ATOM 202 C LYS A 14 5.045 -0.455 5.775 1.00 0.00 C ATOM 203 O LYS A 14 5.956 0.345 5.557 1.00 0.00 O ATOM 204 CB LYS A 14 4.562 -0.659 8.232 1.00 0.00 C ATOM 205 CG LYS A 14 3.931 0.153 9.375 1.00 0.00 C ATOM 206 CD LYS A 14 3.769 -0.676 10.656 1.00 0.00 C ATOM 207 CE LYS A 14 2.528 -1.590 10.649 1.00 0.00 C ATOM 208 NZ LYS A 14 1.246 -0.840 10.779 1.00 0.00 N ATOM 0 H LYS A 14 2.529 -1.543 7.403 1.00 0.00 H new ATOM 0 HA LYS A 14 3.862 0.881 6.850 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.348 -1.719 8.371 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.646 -0.547 8.255 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.551 1.024 9.585 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.956 0.524 9.059 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.660 -1.288 10.797 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.708 -0.001 11.510 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.513 -2.165 9.723 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.607 -2.306 11.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.453 -1.512 10.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.263 -0.272 11.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.126 -0.212 9.959 1.00 0.00 H new ATOM 222 N ASP A 15 4.901 -1.571 5.073 1.00 0.00 N ATOM 223 CA ASP A 15 5.698 -1.947 3.893 1.00 0.00 C ATOM 224 C ASP A 15 4.947 -1.815 2.553 1.00 0.00 C ATOM 225 O ASP A 15 5.580 -1.788 1.491 1.00 0.00 O ATOM 226 CB ASP A 15 6.183 -3.389 4.100 1.00 0.00 C ATOM 227 CG ASP A 15 7.597 -3.483 4.694 1.00 0.00 C ATOM 228 OD1 ASP A 15 8.159 -2.458 5.162 1.00 0.00 O ATOM 229 OD2 ASP A 15 8.171 -4.597 4.679 1.00 0.00 O ATOM 0 H ASP A 15 4.200 -2.273 5.312 1.00 0.00 H new ATOM 0 HA ASP A 15 6.531 -1.248 3.815 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.486 -3.907 4.759 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.164 -3.911 3.143 1.00 0.00 H new ATOM 234 N CYS A 16 3.622 -1.674 2.631 1.00 0.00 N ATOM 235 CA CYS A 16 2.709 -1.385 1.551 1.00 0.00 C ATOM 236 C CYS A 16 2.781 0.104 1.214 1.00 0.00 C ATOM 237 O CYS A 16 3.476 0.545 0.290 1.00 0.00 O ATOM 238 CB CYS A 16 1.308 -1.841 1.987 1.00 0.00 C ATOM 239 SG CYS A 16 0.151 -1.793 0.623 1.00 0.00 S ATOM 0 H CYS A 16 3.135 -1.768 3.522 1.00 0.00 H new ATOM 0 HA CYS A 16 2.970 -1.921 0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.361 -2.854 2.385 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.950 -1.200 2.793 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.459 -2.937 0.531 1.00 0.00 H new ATOM 244 N THR A 17 2.029 0.892 1.992 1.00 0.00 N ATOM 245 CA THR A 17 1.749 2.311 1.764 1.00 0.00 C ATOM 246 C THR A 17 1.432 2.535 0.267 1.00 0.00 C ATOM 247 O THR A 17 1.964 3.426 -0.380 1.00 0.00 O ATOM 248 CB THR A 17 2.810 3.198 2.481 1.00 0.00 C ATOM 249 OG1 THR A 17 2.783 4.561 2.118 1.00 0.00 O ATOM 250 CG2 THR A 17 4.257 2.700 2.406 1.00 0.00 C ATOM 0 H THR A 17 1.579 0.539 2.837 1.00 0.00 H new ATOM 0 HA THR A 17 0.836 2.660 2.246 1.00 0.00 H new ATOM 0 HB THR A 17 2.480 3.101 3.515 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.388 4.654 1.226 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.908 3.393 2.938 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.326 1.713 2.864 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.567 2.639 1.363 1.00 0.00 H new ATOM 258 N GLU A 18 0.652 1.636 -0.363 1.00 0.00 N ATOM 259 CA GLU A 18 0.290 1.673 -1.802 1.00 0.00 C ATOM 260 C GLU A 18 -1.115 2.232 -2.101 1.00 0.00 C ATOM 261 O GLU A 18 -1.617 2.063 -3.213 1.00 0.00 O ATOM 262 CB GLU A 18 0.472 0.293 -2.470 1.00 0.00 C ATOM 263 CG GLU A 18 1.903 -0.247 -2.553 1.00 0.00 C ATOM 264 CD GLU A 18 2.912 0.730 -3.171 1.00 0.00 C ATOM 265 OE1 GLU A 18 2.563 1.569 -4.034 1.00 0.00 O ATOM 266 OE2 GLU A 18 4.073 0.771 -2.697 1.00 0.00 O ATOM 0 H GLU A 18 0.242 0.839 0.125 1.00 0.00 H new ATOM 0 HA GLU A 18 0.992 2.383 -2.240 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.134 -0.431 -1.926 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.070 0.349 -3.482 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.238 -0.511 -1.550 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.899 -1.166 -3.139 1.00 0.00 H new ATOM 273 N ARG A 19 -1.709 2.944 -1.137 1.00 0.00 N ATOM 274 CA ARG A 19 -2.968 3.715 -1.201 1.00 0.00 C ATOM 275 C ARG A 19 -4.230 2.908 -1.509 1.00 0.00 C ATOM 276 O ARG A 19 -4.925 3.131 -2.540 1.00 0.00 O ATOM 277 CB ARG A 19 -2.739 4.929 -2.096 1.00 0.00 C ATOM 278 CG ARG A 19 -2.593 4.802 -3.626 1.00 0.00 C ATOM 279 CD ARG A 19 -2.974 6.077 -4.395 1.00 0.00 C ATOM 280 NE ARG A 19 -3.806 5.779 -5.574 1.00 0.00 N ATOM 281 CZ ARG A 19 -4.102 6.618 -6.547 1.00 0.00 C ATOM 282 NH1 ARG A 19 -3.665 7.840 -6.572 1.00 0.00 N ATOM 283 NH2 ARG A 19 -4.860 6.242 -7.531 1.00 0.00 N ATOM 284 OXT ARG A 19 -4.550 2.070 -0.660 1.00 0.00 O ATOM 0 H ARG A 19 -1.289 3.005 -0.209 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.207 4.058 -0.194 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.568 5.613 -1.915 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -1.836 5.420 -1.734 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.561 4.541 -3.862 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.218 3.979 -3.974 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.513 6.754 -3.732 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.068 6.595 -4.711 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.188 4.836 -5.644 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.068 8.184 -5.819 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.918 8.456 -7.344 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.231 5.292 -7.555 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.085 6.896 -8.280 1.00 0.00 H new