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 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.226 X(o=-0.23,f=0) 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= -0.0187 X(o=-0.019,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 17 N ASP A 2 -3.865 -5.167 -4.585 1.00 1.00 N ATOM 18 CA ASP A 2 -4.277 -5.633 -3.267 1.00 1.00 C ATOM 19 C ASP A 2 -5.010 -4.532 -2.504 1.00 1.00 C ATOM 20 O ASP A 2 -4.616 -3.366 -2.551 1.00 1.00 O ATOM 21 CB ASP A 2 -3.061 -6.100 -2.464 1.00 1.00 C ATOM 22 CG ASP A 2 -2.432 -7.351 -3.045 1.00 1.00 C ATOM 23 OD1 ASP A 2 -2.916 -8.459 -2.734 1.00 1.00 O ATOM 24 OD2 ASP A 2 -1.454 -7.223 -3.812 1.00 1.00 O ATOM 0 HA ASP A 2 -4.959 -6.472 -3.404 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -2.319 -5.302 -2.437 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -3.361 -6.292 -1.434 1.00 1.00 H new ATOM 29 N PRO A 3 -6.090 -4.886 -1.784 1.00 1.00 N ATOM 30 CA PRO A 3 -6.869 -3.917 -1.009 1.00 1.00 C ATOM 31 C PRO A 3 -6.029 -3.231 0.051 1.00 1.00 C ATOM 32 O PRO A 3 -6.165 -2.035 0.295 1.00 1.00 O ATOM 33 CB PRO A 3 -7.971 -4.763 -0.359 1.00 1.00 C ATOM 34 CG PRO A 3 -7.472 -6.166 -0.420 1.00 1.00 C ATOM 35 CD PRO A 3 -6.630 -6.250 -1.660 1.00 1.00 C ATOM 0 HA PRO A 3 -7.257 -3.114 -1.636 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -8.150 -4.453 0.671 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -8.915 -4.657 -0.893 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -6.887 -6.411 0.467 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -8.300 -6.874 -0.462 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -5.837 -6.991 -1.560 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -7.221 -6.531 -2.531 1.00 1.00 H new ATOM 43 N CYS A 4 -5.154 -4.003 0.666 1.00 1.00 N ATOM 44 CA CYS A 4 -4.267 -3.487 1.700 1.00 1.00 C ATOM 45 C CYS A 4 -3.416 -2.350 1.142 1.00 1.00 C ATOM 46 O CYS A 4 -3.616 -1.181 1.482 1.00 1.00 O ATOM 47 CB CYS A 4 -3.383 -4.620 2.244 1.00 1.00 C ATOM 48 SG CYS A 4 -1.826 -4.082 3.027 1.00 1.00 S ATOM 0 H CYS A 4 -5.035 -4.997 0.468 1.00 1.00 H new ATOM 0 HA CYS A 4 -4.864 -3.092 2.522 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -3.959 -5.191 2.972 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -3.144 -5.298 1.425 1.00 1.00 H new ATOM 53 N GLU A 5 -2.476 -2.698 0.272 1.00 1.00 N ATOM 54 CA GLU A 5 -1.610 -1.707 -0.345 1.00 1.00 C ATOM 55 C GLU A 5 -2.443 -0.603 -0.991 1.00 1.00 C ATOM 56 O GLU A 5 -2.022 0.555 -1.057 1.00 1.00 O ATOM 57 CB GLU A 5 -0.702 -2.376 -1.377 1.00 1.00 C ATOM 58 CG GLU A 5 0.738 -2.507 -0.914 1.00 1.00 C ATOM 59 CD GLU A 5 1.707 -1.720 -1.775 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.930 -0.527 -1.479 1.00 1.00 O ATOM 61 OE2 GLU A 5 2.243 -2.296 -2.745 1.00 1.00 O ATOM 0 H GLU A 5 -2.296 -3.658 -0.021 1.00 1.00 H new ATOM 0 HA GLU A 5 -0.985 -1.255 0.425 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -1.094 -3.367 -1.608 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.728 -1.800 -2.302 1.00 1.00 H new ATOM 0 HG2 GLU A 5 0.815 -2.164 0.118 1.00 1.00 H new ATOM 0 HG3 GLU A 5 1.023 -3.559 -0.923 1.00 1.00 H new ATOM 68 N GLU A 6 -3.640 -0.970 -1.447 1.00 1.00 N ATOM 69 CA GLU A 6 -4.547 -0.019 -2.069 1.00 1.00 C ATOM 70 C GLU A 6 -5.096 0.949 -1.025 1.00 1.00 C ATOM 71 O GLU A 6 -5.255 2.141 -1.290 1.00 1.00 O ATOM 72 CB GLU A 6 -5.689 -0.766 -2.764 1.00 1.00 C ATOM 73 CG GLU A 6 -6.855 0.124 -3.157 1.00 1.00 C ATOM 74 CD GLU A 6 -7.438 -0.238 -4.508 1.00 1.00 C ATOM 75 OE1 GLU A 6 -8.248 -1.187 -4.572 1.00 1.00 O ATOM 76 OE2 GLU A 6 -7.085 0.428 -5.504 1.00 1.00 O ATOM 0 H GLU A 6 -4.001 -1.923 -1.395 1.00 1.00 H new ATOM 0 HA GLU A 6 -4.000 0.557 -2.816 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -5.300 -1.255 -3.657 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -6.052 -1.553 -2.102 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -7.634 0.051 -2.398 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -6.524 1.162 -3.175 1.00 1.00 H new ATOM 83 N VAL A 7 -5.373 0.427 0.165 1.00 1.00 N ATOM 84 CA VAL A 7 -5.892 1.239 1.252 1.00 1.00 C ATOM 85 C VAL A 7 -4.838 2.239 1.702 1.00 1.00 C ATOM 86 O VAL A 7 -5.145 3.391 2.005 1.00 1.00 O ATOM 87 CB VAL A 7 -6.330 0.372 2.446 1.00 1.00 C ATOM 88 CG1 VAL A 7 -6.665 1.233 3.657 1.00 1.00 C ATOM 89 CG2 VAL A 7 -7.516 -0.501 2.063 1.00 1.00 C ATOM 0 H VAL A 7 -5.245 -0.558 0.399 1.00 1.00 H new ATOM 0 HA VAL A 7 -6.768 1.771 0.882 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.496 -0.275 2.717 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -6.971 0.593 4.485 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -5.786 1.808 3.949 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.478 1.914 3.405 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -7.813 -1.107 2.919 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.350 0.131 1.760 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.236 -1.153 1.236 1.00 1.00 H new ATOM 99 N CYS A 8 -3.590 1.788 1.726 1.00 1.00 N ATOM 100 CA CYS A 8 -2.484 2.650 2.124 1.00 1.00 C ATOM 101 C CYS A 8 -2.309 3.773 1.122 1.00 1.00 C ATOM 102 O CYS A 8 -2.480 4.943 1.451 1.00 1.00 O ATOM 103 CB CYS A 8 -1.179 1.864 2.217 1.00 1.00 C ATOM 104 SG CYS A 8 -1.139 0.612 3.531 1.00 1.00 S ATOM 0 H CYS A 8 -3.319 0.837 1.476 1.00 1.00 H new ATOM 0 HA CYS A 8 -2.722 3.060 3.105 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -0.997 1.373 1.261 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -0.359 2.565 2.376 1.00 1.00 H new ATOM 109 N ILE A 9 -1.969 3.409 -0.106 1.00 1.00 N ATOM 110 CA ILE A 9 -1.774 4.394 -1.156 1.00 1.00 C ATOM 111 C ILE A 9 -2.968 5.344 -1.228 1.00 1.00 C ATOM 112 O ILE A 9 -2.811 6.549 -1.422 1.00 1.00 O ATOM 113 CB ILE A 9 -1.548 3.713 -2.517 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.165 3.053 -2.538 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.687 4.712 -3.657 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.213 1.572 -2.821 1.00 1.00 C ATOM 0 H ILE A 9 -1.823 2.442 -0.398 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.882 4.972 -0.914 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.310 2.946 -2.657 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.451 3.540 -3.294 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.322 3.216 -1.577 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.522 4.205 -4.608 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.688 5.142 -3.644 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -0.950 5.506 -3.537 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.800 1.169 -2.821 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.802 1.073 -2.051 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.671 1.402 -3.795 1.00 1.00 H new ATOM 128 N GLN A 10 -4.162 4.793 -1.057 1.00 1.00 N ATOM 129 CA GLN A 10 -5.378 5.591 -1.088 1.00 1.00 C ATOM 130 C GLN A 10 -5.424 6.564 0.089 1.00 1.00 C ATOM 131 O GLN A 10 -6.129 7.571 0.044 1.00 1.00 O ATOM 132 CB GLN A 10 -6.612 4.688 -1.067 1.00 1.00 C ATOM 133 CG GLN A 10 -7.006 4.162 -2.439 1.00 1.00 C ATOM 134 CD GLN A 10 -8.424 4.534 -2.822 1.00 1.00 C ATOM 135 OE1 GLN A 10 -8.710 5.687 -3.148 1.00 1.00 O ATOM 136 NE2 GLN A 10 -9.323 3.557 -2.785 1.00 1.00 N ATOM 0 H GLN A 10 -4.314 3.797 -0.896 1.00 1.00 H new ATOM 0 HA GLN A 10 -5.377 6.168 -2.013 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.423 3.844 -0.404 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -7.450 5.242 -0.645 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -6.317 4.556 -3.186 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -6.903 3.077 -2.451 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -9.042 2.616 -2.509 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -10.294 3.748 -3.033 1.00 1.00 H new ATOM 145 N HIS A 11 -4.670 6.256 1.143 1.00 1.00 N ATOM 146 CA HIS A 11 -4.636 7.106 2.328 1.00 1.00 C ATOM 147 C HIS A 11 -3.354 7.933 2.387 1.00 1.00 C ATOM 148 O HIS A 11 -3.396 9.163 2.422 1.00 1.00 O ATOM 149 CB HIS A 11 -4.766 6.256 3.593 1.00 1.00 C ATOM 150 CG HIS A 11 -6.159 5.772 3.848 1.00 1.00 C ATOM 151 ND1 HIS A 11 -6.700 5.664 5.112 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.127 5.365 2.992 1.00 1.00 C ATOM 153 CE1 HIS A 11 -7.938 5.211 5.022 1.00 1.00 C ATOM 154 NE2 HIS A 11 -8.220 5.022 3.747 1.00 1.00 N ATOM 0 H HIS A 11 -4.078 5.428 1.199 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.479 7.794 2.267 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.100 5.397 3.513 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.431 6.841 4.450 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.052 5.319 1.916 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -8.605 5.027 5.851 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -9.107 4.677 3.382 1.00 1.00 H new ATOM 163 N THR A 12 -2.221 7.246 2.412 1.00 1.00 N ATOM 164 CA THR A 12 -0.921 7.906 2.482 1.00 1.00 C ATOM 165 C THR A 12 -0.302 8.074 1.094 1.00 1.00 C ATOM 166 O THR A 12 0.545 8.944 0.888 1.00 1.00 O ATOM 167 CB THR A 12 0.025 7.104 3.382 1.00 1.00 C ATOM 168 OG1 THR A 12 -0.438 7.109 4.722 1.00 1.00 O ATOM 169 CG2 THR A 12 1.448 7.626 3.389 1.00 1.00 C ATOM 0 H THR A 12 -2.174 6.227 2.385 1.00 1.00 H new ATOM 0 HA THR A 12 -1.072 8.899 2.905 1.00 1.00 H new ATOM 0 HB THR A 12 0.031 6.098 2.963 1.00 1.00 H new ATOM 0 HG1 THR A 12 0.177 6.591 5.282 1.00 1.00 H new ATOM 0 HG21 THR A 12 2.059 7.009 4.048 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.854 7.590 2.378 1.00 1.00 H new ATOM 0 HG23 THR A 12 1.456 8.656 3.746 1.00 1.00 H new ATOM 177 N GLY A 13 -0.717 7.236 0.150 1.00 1.00 N ATOM 178 CA GLY A 13 -0.177 7.317 -1.193 1.00 1.00 C ATOM 179 C GLY A 13 1.266 6.856 -1.267 1.00 1.00 C ATOM 180 O GLY A 13 1.937 7.059 -2.278 1.00 1.00 O ATOM 0 H GLY A 13 -1.415 6.505 0.291 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.784 6.708 -1.863 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -0.245 8.346 -1.547 1.00 1.00 H new ATOM 184 N ASP A 14 1.745 6.233 -0.193 1.00 1.00 N ATOM 185 CA ASP A 14 3.108 5.744 -0.138 1.00 1.00 C ATOM 186 C ASP A 14 3.162 4.255 -0.456 1.00 1.00 C ATOM 187 O ASP A 14 3.070 3.399 0.436 1.00 1.00 O ATOM 188 CB ASP A 14 3.684 6.002 1.241 1.00 1.00 C ATOM 189 CG ASP A 14 4.218 7.413 1.396 1.00 1.00 C ATOM 190 OD1 ASP A 14 3.467 8.368 1.103 1.00 1.00 O ATOM 191 OD2 ASP A 14 5.387 7.563 1.808 1.00 1.00 O ATOM 0 H ASP A 14 1.201 6.057 0.652 1.00 1.00 H new ATOM 0 HA ASP A 14 3.700 6.273 -0.885 1.00 1.00 H new ATOM 0 HB2 ASP A 14 2.914 5.825 1.991 1.00 1.00 H new ATOM 0 HB3 ASP A 14 4.487 5.290 1.434 1.00 1.00 H new ATOM 196 N VAL A 15 3.311 3.958 -1.733 1.00 1.00 N ATOM 197 CA VAL A 15 3.381 2.585 -2.203 1.00 1.00 C ATOM 198 C VAL A 15 4.489 1.826 -1.495 1.00 1.00 C ATOM 199 O VAL A 15 4.263 0.750 -0.949 1.00 1.00 O ATOM 200 CB VAL A 15 3.621 2.529 -3.720 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.734 1.090 -4.203 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.522 3.266 -4.467 1.00 1.00 C ATOM 0 H VAL A 15 3.387 4.657 -2.472 1.00 1.00 H new ATOM 0 HA VAL A 15 2.423 2.117 -1.977 1.00 1.00 H new ATOM 0 HB VAL A 15 4.568 3.027 -3.929 1.00 1.00 H new ATOM 0 HG11 VAL A 15 3.904 1.080 -5.280 1.00 1.00 H new ATOM 0 HG12 VAL A 15 4.568 0.602 -3.700 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.811 0.556 -3.976 1.00 1.00 H new ATOM 0 HG21 VAL A 15 2.712 3.213 -5.539 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.559 2.805 -4.246 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.505 4.309 -4.152 1.00 1.00 H new ATOM 212 N LYS A 16 5.683 2.397 -1.503 1.00 1.00 N ATOM 213 CA LYS A 16 6.826 1.772 -0.856 1.00 1.00 C ATOM 214 C LYS A 16 6.559 1.577 0.630 1.00 1.00 C ATOM 215 O LYS A 16 7.068 0.639 1.244 1.00 1.00 O ATOM 216 CB LYS A 16 8.085 2.617 -1.057 1.00 1.00 C ATOM 217 CG LYS A 16 8.619 2.583 -2.480 1.00 1.00 C ATOM 218 CD LYS A 16 9.583 3.729 -2.741 1.00 1.00 C ATOM 219 CE LYS A 16 10.985 3.397 -2.256 1.00 1.00 C ATOM 220 NZ LYS A 16 12.024 4.176 -2.986 1.00 1.00 N ATOM 0 H LYS A 16 5.886 3.291 -1.950 1.00 1.00 H new ATOM 0 HA LYS A 16 6.984 0.795 -1.313 1.00 1.00 H new ATOM 0 HB2 LYS A 16 7.867 3.650 -0.784 1.00 1.00 H new ATOM 0 HB3 LYS A 16 8.861 2.265 -0.378 1.00 1.00 H new ATOM 0 HG2 LYS A 16 9.124 1.634 -2.657 1.00 1.00 H new ATOM 0 HG3 LYS A 16 7.788 2.638 -3.183 1.00 1.00 H new ATOM 0 HD2 LYS A 16 9.608 3.949 -3.808 1.00 1.00 H new ATOM 0 HD3 LYS A 16 9.226 4.628 -2.239 1.00 1.00 H new ATOM 0 HE2 LYS A 16 11.059 3.605 -1.189 1.00 1.00 H new ATOM 0 HE3 LYS A 16 11.172 2.331 -2.387 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 12.966 3.921 -2.626 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 11.971 3.959 -4.002 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 11.862 5.193 -2.840 1.00 1.00 H new ATOM 234 N ALA A 17 5.748 2.461 1.205 1.00 1.00 N ATOM 235 CA ALA A 17 5.416 2.366 2.617 1.00 1.00 C ATOM 236 C ALA A 17 4.604 1.114 2.890 1.00 1.00 C ATOM 237 O ALA A 17 5.010 0.266 3.689 1.00 1.00 O ATOM 238 CB ALA A 17 4.666 3.603 3.087 1.00 1.00 C ATOM 0 H ALA A 17 5.313 3.244 0.717 1.00 1.00 H new ATOM 0 HA ALA A 17 6.348 2.304 3.179 1.00 1.00 H new ATOM 0 HB1 ALA A 17 4.430 3.505 4.147 1.00 1.00 H new ATOM 0 HB2 ALA A 17 5.287 4.485 2.934 1.00 1.00 H new ATOM 0 HB3 ALA A 17 3.742 3.706 2.518 1.00 1.00 H new ATOM 244 N CYS A 18 3.466 0.976 2.217 1.00 1.00 N ATOM 245 CA CYS A 18 2.643 -0.211 2.413 1.00 1.00 C ATOM 246 C CYS A 18 3.324 -1.425 1.813 1.00 1.00 C ATOM 247 O CYS A 18 3.132 -2.550 2.263 1.00 1.00 O ATOM 248 CB CYS A 18 1.278 -0.040 1.782 1.00 1.00 C ATOM 249 SG CYS A 18 -0.053 -0.889 2.702 1.00 1.00 S ATOM 0 H CYS A 18 3.100 1.653 1.548 1.00 1.00 H new ATOM 0 HA CYS A 18 2.516 -0.354 3.486 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.045 1.023 1.718 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.306 -0.422 0.762 1.00 1.00 H new ATOM 254 N GLU A 19 4.125 -1.180 0.792 1.00 1.00 N ATOM 255 CA GLU A 19 4.855 -2.250 0.116 1.00 1.00 C ATOM 256 C GLU A 19 5.559 -3.128 1.136 1.00 1.00 C ATOM 257 O GLU A 19 5.479 -4.355 1.089 1.00 1.00 O ATOM 258 CB GLU A 19 5.881 -1.667 -0.846 1.00 1.00 C ATOM 259 CG GLU A 19 5.327 -1.367 -2.215 1.00 1.00 C ATOM 260 CD GLU A 19 5.885 -2.277 -3.291 1.00 1.00 C ATOM 261 OE1 GLU A 19 6.931 -1.929 -3.880 1.00 1.00 O ATOM 262 OE2 GLU A 19 5.277 -3.338 -3.546 1.00 1.00 O ATOM 0 H GLU A 19 4.290 -0.249 0.408 1.00 1.00 H new ATOM 0 HA GLU A 19 4.141 -2.851 -0.446 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.286 -0.750 -0.419 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.711 -2.366 -0.945 1.00 1.00 H new ATOM 0 HG2 GLU A 19 4.242 -1.464 -2.191 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.549 -0.331 -2.472 1.00 1.00 H new ATOM 269 N GLU A 20 6.246 -2.474 2.060 1.00 1.00 N ATOM 270 CA GLU A 20 6.974 -3.168 3.113 1.00 1.00 C ATOM 271 C GLU A 20 6.075 -3.421 4.321 1.00 1.00 C ATOM 272 O GLU A 20 6.244 -4.410 5.035 1.00 1.00 O ATOM 273 CB GLU A 20 8.198 -2.354 3.537 1.00 1.00 C ATOM 274 CG GLU A 20 9.218 -2.165 2.426 1.00 1.00 C ATOM 275 CD GLU A 20 10.441 -3.044 2.601 1.00 1.00 C ATOM 276 OE1 GLU A 20 11.304 -2.701 3.437 1.00 1.00 O ATOM 277 OE2 GLU A 20 10.536 -4.075 1.903 1.00 1.00 O ATOM 0 H GLU A 20 6.315 -1.457 2.102 1.00 1.00 H new ATOM 0 HA GLU A 20 7.303 -4.130 2.719 1.00 1.00 H new ATOM 0 HB2 GLU A 20 7.870 -1.376 3.888 1.00 1.00 H new ATOM 0 HB3 GLU A 20 8.679 -2.850 4.380 1.00 1.00 H new ATOM 0 HG2 GLU A 20 8.750 -2.387 1.467 1.00 1.00 H new ATOM 0 HG3 GLU A 20 9.527 -1.120 2.396 1.00 1.00 H new ATOM 284 N ALA A 21 5.123 -2.520 4.548 1.00 1.00 N ATOM 285 CA ALA A 21 4.203 -2.647 5.675 1.00 1.00 C ATOM 286 C ALA A 21 3.048 -3.604 5.367 1.00 1.00 C ATOM 287 O ALA A 21 2.243 -3.914 6.244 1.00 1.00 O ATOM 288 CB ALA A 21 3.661 -1.280 6.065 1.00 1.00 C ATOM 0 H ALA A 21 4.968 -1.695 3.968 1.00 1.00 H new ATOM 0 HA ALA A 21 4.763 -3.067 6.510 1.00 1.00 H new ATOM 0 HB1 ALA A 21 2.976 -1.387 6.906 1.00 1.00 H new ATOM 0 HB2 ALA A 21 4.487 -0.629 6.350 1.00 1.00 H new ATOM 0 HB3 ALA A 21 3.131 -0.844 5.218 1.00 1.00 H new ATOM 294 N CYS A 22 2.969 -4.068 4.122 1.00 1.00 N ATOM 295 CA CYS A 22 1.908 -4.985 3.714 1.00 1.00 C ATOM 296 C CYS A 22 2.474 -6.361 3.380 1.00 1.00 C ATOM 297 O CYS A 22 1.811 -7.380 3.579 1.00 1.00 O ATOM 298 CB CYS A 22 1.146 -4.425 2.507 1.00 1.00 C ATOM 299 SG CYS A 22 -0.428 -5.277 2.168 1.00 1.00 S ATOM 0 H CYS A 22 3.625 -3.825 3.380 1.00 1.00 H new ATOM 0 HA CYS A 22 1.217 -5.089 4.550 1.00 1.00 H new ATOM 0 HB2 CYS A 22 0.946 -3.367 2.675 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.782 -4.493 1.625 1.00 1.00 H new ATOM 304 N GLN A 23 3.703 -6.387 2.873 1.00 1.00 N ATOM 305 CA GLN A 23 4.354 -7.641 2.514 1.00 1.00 C ATOM 306 C GLN A 23 5.865 -7.543 2.702 1.00 1.00 C ATOM 307 O GLN A 23 6.490 -8.579 3.014 1.00 1.00 O ATOM 308 CB GLN A 23 4.030 -8.012 1.065 1.00 1.00 C ATOM 309 CG GLN A 23 4.576 -7.025 0.047 1.00 1.00 C ATOM 310 CD GLN A 23 5.025 -7.698 -1.235 1.00 1.00 C ATOM 311 OE1 GLN A 23 5.805 -8.650 -1.210 1.00 1.00 O ATOM 312 NE2 GLN A 23 4.535 -7.204 -2.367 1.00 1.00 N ATOM 313 OXT GLN A 23 6.410 -6.432 2.536 1.00 1.00 O ATOM 0 H GLN A 23 4.267 -5.554 2.702 1.00 1.00 H new ATOM 0 HA GLN A 23 3.974 -8.421 3.174 1.00 1.00 H new ATOM 0 HB2 GLN A 23 4.435 -9.001 0.853 1.00 1.00 H new ATOM 0 HB3 GLN A 23 2.948 -8.079 0.949 1.00 1.00 H new ATOM 0 HG2 GLN A 23 3.809 -6.286 -0.184 1.00 1.00 H new ATOM 0 HG3 GLN A 23 5.417 -6.486 0.484 1.00 1.00 H new ATOM 0 HE21 GLN A 23 3.891 -6.414 -2.342 1.00 1.00 H new ATOM 0 HE22 GLN A 23 4.803 -7.615 -3.261 1.00 1.00 H new