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= -0.226 K(o=-0.23,f=-2.6!) USER MOD Single : A 11 HIS : no HD1:sc= -1.67 X(o=-1.7,f=-1.3) 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= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ASP A 2 -3.822 -5.575 -3.881 1.00 1.00 N ATOM 18 CA ASP A 2 -4.422 -5.953 -2.607 1.00 1.00 C ATOM 19 C ASP A 2 -5.092 -4.752 -1.943 1.00 1.00 C ATOM 20 O ASP A 2 -4.590 -3.631 -2.019 1.00 1.00 O ATOM 21 CB ASP A 2 -3.362 -6.540 -1.674 1.00 1.00 C ATOM 22 CG ASP A 2 -3.074 -7.998 -1.970 1.00 1.00 C ATOM 23 OD1 ASP A 2 -3.908 -8.854 -1.604 1.00 1.00 O ATOM 24 OD2 ASP A 2 -2.015 -8.285 -2.566 1.00 1.00 O ATOM 0 HA ASP A 2 -5.183 -6.709 -2.802 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -2.441 -5.965 -1.768 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -3.696 -6.441 -0.641 1.00 1.00 H new ATOM 29 N PRO A 3 -6.239 -4.971 -1.272 1.00 1.00 N ATOM 30 CA PRO A 3 -6.972 -3.901 -0.588 1.00 1.00 C ATOM 31 C PRO A 3 -6.093 -3.153 0.395 1.00 1.00 C ATOM 32 O PRO A 3 -6.204 -1.938 0.552 1.00 1.00 O ATOM 33 CB PRO A 3 -8.098 -4.636 0.150 1.00 1.00 C ATOM 34 CG PRO A 3 -7.714 -6.078 0.131 1.00 1.00 C ATOM 35 CD PRO A 3 -6.904 -6.272 -1.117 1.00 1.00 C ATOM 0 HA PRO A 3 -7.336 -3.147 -1.286 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -8.201 -4.271 1.172 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -9.058 -4.479 -0.343 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -7.135 -6.340 1.017 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -8.597 -6.717 0.127 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -6.185 -7.085 -1.012 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -7.532 -6.511 -1.975 1.00 1.00 H new ATOM 43 N CYS A 4 -5.217 -3.894 1.045 1.00 1.00 N ATOM 44 CA CYS A 4 -4.294 -3.321 2.016 1.00 1.00 C ATOM 45 C CYS A 4 -3.442 -2.241 1.359 1.00 1.00 C ATOM 46 O CYS A 4 -3.610 -1.049 1.631 1.00 1.00 O ATOM 47 CB CYS A 4 -3.415 -4.428 2.615 1.00 1.00 C ATOM 48 SG CYS A 4 -1.815 -3.868 3.293 1.00 1.00 S ATOM 0 H CYS A 4 -5.122 -4.902 0.920 1.00 1.00 H new ATOM 0 HA CYS A 4 -4.862 -2.858 2.823 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -3.974 -4.924 3.408 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -3.224 -5.175 1.844 1.00 1.00 H new ATOM 53 N GLU A 5 -2.538 -2.662 0.483 1.00 1.00 N ATOM 54 CA GLU A 5 -1.673 -1.730 -0.224 1.00 1.00 C ATOM 55 C GLU A 5 -2.500 -0.631 -0.886 1.00 1.00 C ATOM 56 O GLU A 5 -2.055 0.515 -1.010 1.00 1.00 O ATOM 57 CB GLU A 5 -0.839 -2.481 -1.262 1.00 1.00 C ATOM 58 CG GLU A 5 0.620 -2.617 -0.872 1.00 1.00 C ATOM 59 CD GLU A 5 1.550 -1.873 -1.810 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.839 -2.402 -2.904 1.00 1.00 O ATOM 61 OE2 GLU A 5 1.989 -0.759 -1.452 1.00 1.00 O ATOM 0 H GLU A 5 -2.386 -3.642 0.246 1.00 1.00 H new ATOM 0 HA GLU A 5 -0.998 -1.260 0.492 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -1.263 -3.474 -1.409 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.906 -1.961 -2.218 1.00 1.00 H new ATOM 0 HG2 GLU A 5 0.757 -2.241 0.142 1.00 1.00 H new ATOM 0 HG3 GLU A 5 0.891 -3.673 -0.860 1.00 1.00 H new ATOM 68 N GLU A 6 -3.720 -0.986 -1.289 1.00 1.00 N ATOM 69 CA GLU A 6 -4.622 -0.032 -1.920 1.00 1.00 C ATOM 70 C GLU A 6 -5.105 0.993 -0.905 1.00 1.00 C ATOM 71 O GLU A 6 -5.213 2.182 -1.208 1.00 1.00 O ATOM 72 CB GLU A 6 -5.818 -0.757 -2.541 1.00 1.00 C ATOM 73 CG GLU A 6 -6.314 -0.119 -3.829 1.00 1.00 C ATOM 74 CD GLU A 6 -7.481 -0.871 -4.440 1.00 1.00 C ATOM 75 OE1 GLU A 6 -8.138 -1.642 -3.710 1.00 1.00 O ATOM 76 OE2 GLU A 6 -7.736 -0.689 -5.649 1.00 1.00 O ATOM 0 H GLU A 6 -4.103 -1.926 -1.189 1.00 1.00 H new ATOM 0 HA GLU A 6 -4.077 0.485 -2.709 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -5.541 -1.792 -2.741 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -6.634 -0.779 -1.819 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -6.614 0.910 -3.629 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -5.496 -0.078 -4.548 1.00 1.00 H new ATOM 83 N VAL A 7 -5.382 0.525 0.306 1.00 1.00 N ATOM 84 CA VAL A 7 -5.837 1.397 1.374 1.00 1.00 C ATOM 85 C VAL A 7 -4.732 2.369 1.758 1.00 1.00 C ATOM 86 O VAL A 7 -4.991 3.530 2.078 1.00 1.00 O ATOM 87 CB VAL A 7 -6.272 0.589 2.609 1.00 1.00 C ATOM 88 CG1 VAL A 7 -6.550 1.504 3.795 1.00 1.00 C ATOM 89 CG2 VAL A 7 -7.493 -0.260 2.287 1.00 1.00 C ATOM 0 H VAL A 7 -5.298 -0.457 0.570 1.00 1.00 H new ATOM 0 HA VAL A 7 -6.701 1.952 1.009 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.452 -0.074 2.884 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -6.855 0.905 4.653 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -5.647 2.061 4.044 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.347 2.202 3.537 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -7.787 -0.825 3.172 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.315 0.387 1.980 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.253 -0.951 1.479 1.00 1.00 H new ATOM 99 N CYS A 8 -3.495 1.887 1.708 1.00 1.00 N ATOM 100 CA CYS A 8 -2.342 2.717 2.036 1.00 1.00 C ATOM 101 C CYS A 8 -2.178 3.819 1.010 1.00 1.00 C ATOM 102 O CYS A 8 -2.313 4.999 1.322 1.00 1.00 O ATOM 103 CB CYS A 8 -1.063 1.885 2.074 1.00 1.00 C ATOM 104 SG CYS A 8 -0.940 0.746 3.483 1.00 1.00 S ATOM 0 H CYS A 8 -3.265 0.929 1.444 1.00 1.00 H new ATOM 0 HA CYS A 8 -2.516 3.151 3.021 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -0.993 1.309 1.151 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -0.207 2.560 2.094 1.00 1.00 H new ATOM 109 N ILE A 9 -1.884 3.425 -0.222 1.00 1.00 N ATOM 110 CA ILE A 9 -1.698 4.386 -1.298 1.00 1.00 C ATOM 111 C ILE A 9 -2.872 5.362 -1.363 1.00 1.00 C ATOM 112 O ILE A 9 -2.690 6.560 -1.573 1.00 1.00 O ATOM 113 CB ILE A 9 -1.525 3.670 -2.650 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.179 2.942 -2.683 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.636 4.655 -3.805 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.310 1.448 -2.867 1.00 1.00 C ATOM 0 H ILE A 9 -1.770 2.450 -0.499 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.789 4.951 -1.088 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.324 2.937 -2.762 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.426 3.349 -3.493 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.356 3.141 -1.755 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.510 4.125 -4.749 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.616 5.131 -3.784 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -0.861 5.416 -3.710 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.681 0.995 -2.881 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.888 1.029 -2.043 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.817 1.241 -3.809 1.00 1.00 H new ATOM 128 N GLN A 10 -4.077 4.842 -1.170 1.00 1.00 N ATOM 129 CA GLN A 10 -5.276 5.668 -1.196 1.00 1.00 C ATOM 130 C GLN A 10 -5.371 6.543 0.055 1.00 1.00 C ATOM 131 O GLN A 10 -6.119 7.520 0.080 1.00 1.00 O ATOM 132 CB GLN A 10 -6.526 4.794 -1.315 1.00 1.00 C ATOM 133 CG GLN A 10 -6.762 4.256 -2.717 1.00 1.00 C ATOM 134 CD GLN A 10 -8.223 4.298 -3.119 1.00 1.00 C ATOM 135 OE1 GLN A 10 -9.083 4.699 -2.336 1.00 1.00 O ATOM 136 NE2 GLN A 10 -8.510 3.884 -4.348 1.00 1.00 N ATOM 0 H GLN A 10 -4.250 3.852 -0.994 1.00 1.00 H new ATOM 0 HA GLN A 10 -5.212 6.319 -2.068 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.440 3.956 -0.623 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -7.396 5.374 -1.007 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -6.176 4.838 -3.429 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -6.403 3.228 -2.773 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -7.765 3.560 -4.964 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.476 3.891 -4.676 1.00 1.00 H new ATOM 145 N HIS A 11 -4.616 6.186 1.093 1.00 1.00 N ATOM 146 CA HIS A 11 -4.632 6.945 2.340 1.00 1.00 C ATOM 147 C HIS A 11 -3.440 7.892 2.436 1.00 1.00 C ATOM 148 O HIS A 11 -3.605 9.097 2.628 1.00 1.00 O ATOM 149 CB HIS A 11 -4.636 5.994 3.538 1.00 1.00 C ATOM 150 CG HIS A 11 -6.003 5.505 3.908 1.00 1.00 C ATOM 151 ND1 HIS A 11 -6.454 5.447 5.210 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.019 5.051 3.138 1.00 1.00 C ATOM 153 CE1 HIS A 11 -7.690 4.978 5.223 1.00 1.00 C ATOM 154 NE2 HIS A 11 -8.056 4.731 3.980 1.00 1.00 N ATOM 0 H HIS A 11 -3.990 5.381 1.095 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.542 7.545 2.349 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.001 5.137 3.314 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.196 6.502 4.396 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.015 4.958 2.062 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -8.297 4.823 6.103 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -8.962 4.362 3.691 1.00 1.00 H new ATOM 163 N THR A 12 -2.242 7.339 2.308 1.00 1.00 N ATOM 164 CA THR A 12 -1.018 8.131 2.390 1.00 1.00 C ATOM 165 C THR A 12 -0.421 8.366 1.006 1.00 1.00 C ATOM 166 O THR A 12 0.156 9.421 0.740 1.00 1.00 O ATOM 167 CB THR A 12 0.005 7.434 3.287 1.00 1.00 C ATOM 168 OG1 THR A 12 -0.568 7.104 4.539 1.00 1.00 O ATOM 169 CG2 THR A 12 1.238 8.271 3.551 1.00 1.00 C ATOM 0 H THR A 12 -2.089 6.344 2.147 1.00 1.00 H new ATOM 0 HA THR A 12 -1.273 9.099 2.822 1.00 1.00 H new ATOM 0 HB THR A 12 0.304 6.538 2.742 1.00 1.00 H new ATOM 0 HG1 THR A 12 0.102 6.657 5.098 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.923 7.718 4.194 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.732 8.500 2.606 1.00 1.00 H new ATOM 0 HG23 THR A 12 0.949 9.200 4.043 1.00 1.00 H new ATOM 177 N GLY A 13 -0.561 7.380 0.128 1.00 1.00 N ATOM 178 CA GLY A 13 -0.031 7.502 -1.211 1.00 1.00 C ATOM 179 C GLY A 13 1.423 7.092 -1.308 1.00 1.00 C ATOM 180 O GLY A 13 2.217 7.754 -1.977 1.00 1.00 O ATOM 0 H GLY A 13 -1.034 6.497 0.323 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.623 6.886 -1.888 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -0.135 8.534 -1.545 1.00 1.00 H new ATOM 184 N ASP A 14 1.775 5.995 -0.646 1.00 1.00 N ATOM 185 CA ASP A 14 3.144 5.498 -0.673 1.00 1.00 C ATOM 186 C ASP A 14 3.172 3.992 -0.896 1.00 1.00 C ATOM 187 O ASP A 14 3.069 3.190 0.045 1.00 1.00 O ATOM 188 CB ASP A 14 3.874 5.868 0.612 1.00 1.00 C ATOM 189 CG ASP A 14 5.356 5.556 0.545 1.00 1.00 C ATOM 190 OD1 ASP A 14 5.762 4.792 -0.355 1.00 1.00 O ATOM 191 OD2 ASP A 14 6.111 6.078 1.392 1.00 1.00 O ATOM 0 H ASP A 14 1.132 5.435 -0.086 1.00 1.00 H new ATOM 0 HA ASP A 14 3.660 5.971 -1.508 1.00 1.00 H new ATOM 0 HB2 ASP A 14 3.738 6.931 0.811 1.00 1.00 H new ATOM 0 HB3 ASP A 14 3.429 5.328 1.448 1.00 1.00 H new ATOM 196 N VAL A 15 3.307 3.622 -2.160 1.00 1.00 N ATOM 197 CA VAL A 15 3.343 2.227 -2.562 1.00 1.00 C ATOM 198 C VAL A 15 4.472 1.480 -1.874 1.00 1.00 C ATOM 199 O VAL A 15 4.247 0.454 -1.243 1.00 1.00 O ATOM 200 CB VAL A 15 3.503 2.094 -4.084 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.550 0.630 -4.506 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.387 2.830 -4.810 1.00 1.00 C ATOM 0 H VAL A 15 3.394 4.280 -2.934 1.00 1.00 H new ATOM 0 HA VAL A 15 2.393 1.786 -2.261 1.00 1.00 H new ATOM 0 HB VAL A 15 4.452 2.553 -4.362 1.00 1.00 H new ATOM 0 HG11 VAL A 15 3.664 0.567 -5.588 1.00 1.00 H new ATOM 0 HG12 VAL A 15 4.395 0.139 -4.023 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.625 0.136 -4.209 1.00 1.00 H new ATOM 0 HG21 VAL A 15 2.520 2.722 -5.886 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.424 2.409 -4.520 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.415 3.887 -4.545 1.00 1.00 H new ATOM 212 N LYS A 16 5.683 1.994 -2.006 1.00 1.00 N ATOM 213 CA LYS A 16 6.842 1.358 -1.394 1.00 1.00 C ATOM 214 C LYS A 16 6.663 1.245 0.114 1.00 1.00 C ATOM 215 O LYS A 16 7.195 0.331 0.744 1.00 1.00 O ATOM 216 CB LYS A 16 8.122 2.131 -1.725 1.00 1.00 C ATOM 217 CG LYS A 16 8.197 3.507 -1.082 1.00 1.00 C ATOM 218 CD LYS A 16 9.622 3.860 -0.691 1.00 1.00 C ATOM 219 CE LYS A 16 9.917 5.333 -0.926 1.00 1.00 C ATOM 220 NZ LYS A 16 11.257 5.721 -0.406 1.00 1.00 N ATOM 0 H LYS A 16 5.891 2.845 -2.528 1.00 1.00 H new ATOM 0 HA LYS A 16 6.932 0.352 -1.805 1.00 1.00 H new ATOM 0 HB2 LYS A 16 8.982 1.544 -1.404 1.00 1.00 H new ATOM 0 HB3 LYS A 16 8.198 2.242 -2.807 1.00 1.00 H new ATOM 0 HG2 LYS A 16 7.812 4.255 -1.775 1.00 1.00 H new ATOM 0 HG3 LYS A 16 7.559 3.533 -0.199 1.00 1.00 H new ATOM 0 HD2 LYS A 16 9.782 3.619 0.360 1.00 1.00 H new ATOM 0 HD3 LYS A 16 10.319 3.252 -1.267 1.00 1.00 H new ATOM 0 HE2 LYS A 16 9.866 5.548 -1.993 1.00 1.00 H new ATOM 0 HE3 LYS A 16 9.151 5.938 -0.442 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 11.420 6.732 -0.586 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 11.298 5.540 0.617 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 11.991 5.162 -0.886 1.00 1.00 H new ATOM 234 N ALA A 17 5.903 2.171 0.689 1.00 1.00 N ATOM 235 CA ALA A 17 5.654 2.154 2.121 1.00 1.00 C ATOM 236 C ALA A 17 4.812 0.951 2.501 1.00 1.00 C ATOM 237 O ALA A 17 5.234 0.118 3.306 1.00 1.00 O ATOM 238 CB ALA A 17 4.981 3.439 2.572 1.00 1.00 C ATOM 0 H ALA A 17 5.453 2.937 0.187 1.00 1.00 H new ATOM 0 HA ALA A 17 6.615 2.079 2.630 1.00 1.00 H new ATOM 0 HB1 ALA A 17 4.806 3.400 3.647 1.00 1.00 H new ATOM 0 HB2 ALA A 17 5.624 4.288 2.339 1.00 1.00 H new ATOM 0 HB3 ALA A 17 4.029 3.553 2.053 1.00 1.00 H new ATOM 244 N CYS A 18 3.623 0.844 1.913 1.00 1.00 N ATOM 245 CA CYS A 18 2.763 -0.293 2.214 1.00 1.00 C ATOM 246 C CYS A 18 3.341 -1.564 1.625 1.00 1.00 C ATOM 247 O CYS A 18 3.115 -2.659 2.128 1.00 1.00 O ATOM 248 CB CYS A 18 1.368 -0.081 1.667 1.00 1.00 C ATOM 249 SG CYS A 18 0.066 -0.833 2.706 1.00 1.00 S ATOM 0 H CYS A 18 3.242 1.512 1.243 1.00 1.00 H new ATOM 0 HA CYS A 18 2.706 -0.386 3.299 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.179 0.989 1.576 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.311 -0.501 0.663 1.00 1.00 H new ATOM 254 N GLU A 19 4.093 -1.401 0.551 1.00 1.00 N ATOM 255 CA GLU A 19 4.723 -2.533 -0.122 1.00 1.00 C ATOM 256 C GLU A 19 5.473 -3.391 0.883 1.00 1.00 C ATOM 257 O GLU A 19 5.327 -4.612 0.919 1.00 1.00 O ATOM 258 CB GLU A 19 5.689 -2.045 -1.195 1.00 1.00 C ATOM 259 CG GLU A 19 5.033 -1.776 -2.525 1.00 1.00 C ATOM 260 CD GLU A 19 5.483 -2.733 -3.611 1.00 1.00 C ATOM 261 OE1 GLU A 19 6.633 -2.601 -4.081 1.00 1.00 O ATOM 262 OE2 GLU A 19 4.686 -3.615 -3.994 1.00 1.00 O ATOM 0 H GLU A 19 4.285 -0.496 0.122 1.00 1.00 H new ATOM 0 HA GLU A 19 3.941 -3.130 -0.592 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.173 -1.132 -0.848 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.473 -2.790 -1.331 1.00 1.00 H new ATOM 0 HG2 GLU A 19 3.951 -1.847 -2.411 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.255 -0.754 -2.834 1.00 1.00 H new ATOM 269 N GLU A 20 6.274 -2.726 1.703 1.00 1.00 N ATOM 270 CA GLU A 20 7.058 -3.401 2.729 1.00 1.00 C ATOM 271 C GLU A 20 6.225 -3.629 3.987 1.00 1.00 C ATOM 272 O GLU A 20 6.361 -4.653 4.656 1.00 1.00 O ATOM 273 CB GLU A 20 8.305 -2.584 3.068 1.00 1.00 C ATOM 274 CG GLU A 20 9.359 -2.600 1.973 1.00 1.00 C ATOM 275 CD GLU A 20 10.751 -2.312 2.501 1.00 1.00 C ATOM 276 OE1 GLU A 20 11.066 -1.125 2.728 1.00 1.00 O ATOM 277 OE2 GLU A 20 11.527 -3.274 2.686 1.00 1.00 O ATOM 0 H GLU A 20 6.399 -1.714 1.678 1.00 1.00 H new ATOM 0 HA GLU A 20 7.365 -4.371 2.338 1.00 1.00 H new ATOM 0 HB2 GLU A 20 8.011 -1.553 3.263 1.00 1.00 H new ATOM 0 HB3 GLU A 20 8.743 -2.970 3.988 1.00 1.00 H new ATOM 0 HG2 GLU A 20 9.354 -3.574 1.483 1.00 1.00 H new ATOM 0 HG3 GLU A 20 9.102 -1.860 1.215 1.00 1.00 H new ATOM 284 N ALA A 21 5.364 -2.666 4.308 1.00 1.00 N ATOM 285 CA ALA A 21 4.513 -2.762 5.490 1.00 1.00 C ATOM 286 C ALA A 21 3.377 -3.766 5.291 1.00 1.00 C ATOM 287 O ALA A 21 2.710 -4.156 6.249 1.00 1.00 O ATOM 288 CB ALA A 21 3.951 -1.394 5.844 1.00 1.00 C ATOM 0 H ALA A 21 5.238 -1.811 3.766 1.00 1.00 H new ATOM 0 HA ALA A 21 5.130 -3.122 6.314 1.00 1.00 H new ATOM 0 HB1 ALA A 21 3.318 -1.478 6.727 1.00 1.00 H new ATOM 0 HB2 ALA A 21 4.771 -0.706 6.050 1.00 1.00 H new ATOM 0 HB3 ALA A 21 3.361 -1.016 5.009 1.00 1.00 H new ATOM 294 N CYS A 22 3.157 -4.179 4.046 1.00 1.00 N ATOM 295 CA CYS A 22 2.097 -5.132 3.730 1.00 1.00 C ATOM 296 C CYS A 22 2.675 -6.421 3.155 1.00 1.00 C ATOM 297 O CYS A 22 2.151 -7.508 3.400 1.00 1.00 O ATOM 298 CB CYS A 22 1.102 -4.517 2.741 1.00 1.00 C ATOM 299 SG CYS A 22 -0.528 -5.333 2.731 1.00 1.00 S ATOM 0 H CYS A 22 3.699 -3.869 3.239 1.00 1.00 H new ATOM 0 HA CYS A 22 1.574 -5.372 4.656 1.00 1.00 H new ATOM 0 HB2 CYS A 22 0.968 -3.463 2.983 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.526 -4.562 1.738 1.00 1.00 H new ATOM 304 N GLN A 23 3.760 -6.290 2.389 1.00 1.00 N ATOM 305 CA GLN A 23 4.424 -7.439 1.771 1.00 1.00 C ATOM 306 C GLN A 23 3.414 -8.456 1.242 1.00 1.00 C ATOM 307 O GLN A 23 2.996 -8.321 0.074 1.00 1.00 O ATOM 308 CB GLN A 23 5.373 -8.113 2.768 1.00 1.00 C ATOM 309 CG GLN A 23 4.812 -8.211 4.178 1.00 1.00 C ATOM 310 CD GLN A 23 5.708 -9.004 5.109 1.00 1.00 C ATOM 311 OE1 GLN A 23 6.353 -8.445 5.995 1.00 1.00 O ATOM 312 NE2 GLN A 23 5.755 -10.317 4.909 1.00 1.00 N ATOM 313 OXT GLN A 23 3.052 -9.379 2.002 1.00 1.00 O ATOM 0 H GLN A 23 4.200 -5.393 2.181 1.00 1.00 H new ATOM 0 HA GLN A 23 5.001 -7.066 0.925 1.00 1.00 H new ATOM 0 HB2 GLN A 23 5.609 -9.115 2.410 1.00 1.00 H new ATOM 0 HB3 GLN A 23 6.310 -7.556 2.797 1.00 1.00 H new ATOM 0 HG2 GLN A 23 4.674 -7.207 4.580 1.00 1.00 H new ATOM 0 HG3 GLN A 23 3.828 -8.678 4.142 1.00 1.00 H new ATOM 0 HE21 GLN A 23 5.203 -10.739 4.162 1.00 1.00 H new ATOM 0 HE22 GLN A 23 6.343 -10.903 5.502 1.00 1.00 H new