USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 149 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 1 ASN : amide:sc= -0.619 K(o=-0.62,f=-2.6!) USER MOD Single : A 1 ASN N :NH3+ 137:sc= 0.0697 (180deg=-0.138) USER MOD Single : A 10 GLN : amide:sc= -0.0122 X(o=-0.012,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -2.64 X(o=-2.6,f=-2.9!) 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= -0.203 X(o=-0.2,f=-0.081) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -3.979 -6.613 -7.318 1.00 1.00 N ATOM 2 CA ASN A 1 -3.606 -5.770 -6.151 1.00 1.00 C ATOM 3 C ASN A 1 -4.357 -6.204 -4.896 1.00 1.00 C ATOM 4 O ASN A 1 -5.331 -6.953 -4.971 1.00 1.00 O ATOM 5 CB ASN A 1 -3.930 -4.312 -6.481 1.00 1.00 C ATOM 6 CG ASN A 1 -5.395 -4.107 -6.813 1.00 1.00 C ATOM 7 OD1 ASN A 1 -6.274 -4.397 -6.001 1.00 1.00 O ATOM 8 ND2 ASN A 1 -5.665 -3.603 -8.011 1.00 1.00 N ATOM 0 H1 ASN A 1 -4.112 -6.009 -8.154 1.00 1.00 H new ATOM 0 H2 ASN A 1 -3.222 -7.301 -7.505 1.00 1.00 H new ATOM 0 H3 ASN A 1 -4.864 -7.119 -7.112 1.00 1.00 H new ATOM 0 HA ASN A 1 -2.540 -5.884 -5.953 1.00 1.00 H new ATOM 0 HB2 ASN A 1 -3.661 -3.682 -5.633 1.00 1.00 H new ATOM 0 HB3 ASN A 1 -3.320 -3.989 -7.325 1.00 1.00 H new ATOM 0 HD21 ASN A 1 -6.633 -3.442 -8.290 1.00 1.00 H new ATOM 0 HD22 ASN A 1 -4.905 -3.377 -8.652 1.00 1.00 H new ATOM 17 N ASP A 2 -3.898 -5.728 -3.743 1.00 1.00 N ATOM 18 CA ASP A 2 -4.527 -6.068 -2.472 1.00 1.00 C ATOM 19 C ASP A 2 -5.158 -4.835 -1.829 1.00 1.00 C ATOM 20 O ASP A 2 -4.609 -3.735 -1.907 1.00 1.00 O ATOM 21 CB ASP A 2 -3.500 -6.683 -1.519 1.00 1.00 C ATOM 22 CG ASP A 2 -2.227 -5.864 -1.432 1.00 1.00 C ATOM 23 OD1 ASP A 2 -1.583 -5.653 -2.482 1.00 1.00 O ATOM 24 OD2 ASP A 2 -1.875 -5.433 -0.315 1.00 1.00 O ATOM 0 H ASP A 2 -3.093 -5.106 -3.663 1.00 1.00 H new ATOM 0 HA ASP A 2 -5.313 -6.797 -2.669 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -3.939 -6.773 -0.525 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -3.257 -7.692 -1.853 1.00 1.00 H new ATOM 29 N PRO A 3 -6.324 -5.002 -1.178 1.00 1.00 N ATOM 30 CA PRO A 3 -7.027 -3.899 -0.517 1.00 1.00 C ATOM 31 C PRO A 3 -6.134 -3.156 0.457 1.00 1.00 C ATOM 32 O PRO A 3 -6.212 -1.937 0.591 1.00 1.00 O ATOM 33 CB PRO A 3 -8.180 -4.588 0.230 1.00 1.00 C ATOM 34 CG PRO A 3 -7.854 -6.044 0.215 1.00 1.00 C ATOM 35 CD PRO A 3 -7.045 -6.273 -1.027 1.00 1.00 C ATOM 0 HA PRO A 3 -7.363 -3.148 -1.232 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -8.264 -4.216 1.251 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -9.135 -4.395 -0.259 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -7.292 -6.327 1.105 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -8.762 -6.647 0.206 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -6.362 -7.116 -0.917 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -7.677 -6.486 -1.889 1.00 1.00 H new ATOM 43 N CYS A 4 -5.283 -3.908 1.128 1.00 1.00 N ATOM 44 CA CYS A 4 -4.351 -3.342 2.095 1.00 1.00 C ATOM 45 C CYS A 4 -3.466 -2.293 1.427 1.00 1.00 C ATOM 46 O CYS A 4 -3.600 -1.093 1.683 1.00 1.00 O ATOM 47 CB CYS A 4 -3.504 -4.462 2.720 1.00 1.00 C ATOM 48 SG CYS A 4 -1.854 -3.953 3.312 1.00 1.00 S ATOM 0 H CYS A 4 -5.215 -4.920 1.023 1.00 1.00 H new ATOM 0 HA CYS A 4 -4.913 -2.851 2.889 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -4.056 -4.889 3.557 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -3.379 -5.255 1.983 1.00 1.00 H new ATOM 53 N GLU A 5 -2.572 -2.749 0.559 1.00 1.00 N ATOM 54 CA GLU A 5 -1.679 -1.848 -0.155 1.00 1.00 C ATOM 55 C GLU A 5 -2.480 -0.745 -0.840 1.00 1.00 C ATOM 56 O GLU A 5 -2.010 0.385 -0.981 1.00 1.00 O ATOM 57 CB GLU A 5 -0.855 -2.628 -1.183 1.00 1.00 C ATOM 58 CG GLU A 5 0.525 -3.025 -0.685 1.00 1.00 C ATOM 59 CD GLU A 5 1.477 -3.366 -1.815 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.501 -2.620 -2.818 1.00 1.00 O ATOM 61 OE2 GLU A 5 2.199 -4.378 -1.700 1.00 1.00 O ATOM 0 H GLU A 5 -2.447 -3.736 0.333 1.00 1.00 H new ATOM 0 HA GLU A 5 -0.997 -1.388 0.560 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -1.402 -3.527 -1.467 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.747 -2.023 -2.083 1.00 1.00 H new ATOM 0 HG2 GLU A 5 0.943 -2.209 -0.096 1.00 1.00 H new ATOM 0 HG3 GLU A 5 0.434 -3.884 -0.020 1.00 1.00 H new ATOM 68 N GLU A 6 -3.703 -1.079 -1.246 1.00 1.00 N ATOM 69 CA GLU A 6 -4.578 -0.116 -1.902 1.00 1.00 C ATOM 70 C GLU A 6 -5.047 0.941 -0.913 1.00 1.00 C ATOM 71 O GLU A 6 -5.130 2.126 -1.242 1.00 1.00 O ATOM 72 CB GLU A 6 -5.783 -0.825 -2.523 1.00 1.00 C ATOM 73 CG GLU A 6 -6.168 -0.283 -3.889 1.00 1.00 C ATOM 74 CD GLU A 6 -6.797 -1.338 -4.778 1.00 1.00 C ATOM 75 OE1 GLU A 6 -7.669 -2.085 -4.287 1.00 1.00 O ATOM 76 OE2 GLU A 6 -6.418 -1.417 -5.965 1.00 1.00 O ATOM 0 H GLU A 6 -4.108 -2.008 -1.132 1.00 1.00 H new ATOM 0 HA GLU A 6 -4.013 0.374 -2.694 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -5.562 -1.889 -2.612 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -6.636 -0.732 -1.850 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -6.866 0.545 -3.764 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -5.281 0.119 -4.380 1.00 1.00 H new ATOM 83 N VAL A 7 -5.342 0.505 0.306 1.00 1.00 N ATOM 84 CA VAL A 7 -5.791 1.408 1.349 1.00 1.00 C ATOM 85 C VAL A 7 -4.680 2.379 1.713 1.00 1.00 C ATOM 86 O VAL A 7 -4.926 3.555 1.976 1.00 1.00 O ATOM 87 CB VAL A 7 -6.238 0.636 2.604 1.00 1.00 C ATOM 88 CG1 VAL A 7 -6.497 1.580 3.770 1.00 1.00 C ATOM 89 CG2 VAL A 7 -7.475 -0.198 2.303 1.00 1.00 C ATOM 0 H VAL A 7 -5.277 -0.472 0.593 1.00 1.00 H new ATOM 0 HA VAL A 7 -6.648 1.962 0.966 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.428 -0.034 2.893 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -6.811 1.005 4.641 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -5.584 2.126 4.006 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.282 2.286 3.499 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -7.778 -0.737 3.201 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.286 0.456 1.982 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.249 -0.911 1.510 1.00 1.00 H new ATOM 99 N CYS A 8 -3.452 1.876 1.711 1.00 1.00 N ATOM 100 CA CYS A 8 -2.292 2.703 2.029 1.00 1.00 C ATOM 101 C CYS A 8 -2.068 3.748 0.949 1.00 1.00 C ATOM 102 O CYS A 8 -2.164 4.949 1.198 1.00 1.00 O ATOM 103 CB CYS A 8 -1.034 1.847 2.158 1.00 1.00 C ATOM 104 SG CYS A 8 -1.043 0.694 3.561 1.00 1.00 S ATOM 0 H CYS A 8 -3.233 0.904 1.494 1.00 1.00 H new ATOM 0 HA CYS A 8 -2.491 3.198 2.980 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -0.902 1.278 1.238 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -0.171 2.506 2.252 1.00 1.00 H new ATOM 109 N ILE A 9 -1.762 3.276 -0.255 1.00 1.00 N ATOM 110 CA ILE A 9 -1.515 4.162 -1.382 1.00 1.00 C ATOM 111 C ILE A 9 -2.633 5.195 -1.530 1.00 1.00 C ATOM 112 O ILE A 9 -2.377 6.366 -1.807 1.00 1.00 O ATOM 113 CB ILE A 9 -1.362 3.361 -2.691 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.049 2.574 -2.668 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.417 4.282 -3.904 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.237 1.086 -2.818 1.00 1.00 C ATOM 0 H ILE A 9 -1.680 2.283 -0.473 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.582 4.689 -1.183 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.193 2.660 -2.769 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.595 2.934 -3.471 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.469 2.774 -1.730 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.307 3.692 -4.814 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.375 4.802 -3.923 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -0.609 5.011 -3.844 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.734 0.592 -2.793 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.855 0.713 -2.001 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.727 0.875 -3.769 1.00 1.00 H new ATOM 128 N GLN A 10 -3.870 4.750 -1.340 1.00 1.00 N ATOM 129 CA GLN A 10 -5.024 5.636 -1.450 1.00 1.00 C ATOM 130 C GLN A 10 -5.180 6.509 -0.205 1.00 1.00 C ATOM 131 O GLN A 10 -5.861 7.533 -0.239 1.00 1.00 O ATOM 132 CB GLN A 10 -6.300 4.821 -1.673 1.00 1.00 C ATOM 133 CG GLN A 10 -6.432 4.271 -3.083 1.00 1.00 C ATOM 134 CD GLN A 10 -7.830 4.441 -3.646 1.00 1.00 C ATOM 135 OE1 GLN A 10 -8.007 4.932 -4.762 1.00 1.00 O ATOM 136 NE2 GLN A 10 -8.832 4.036 -2.876 1.00 1.00 N ATOM 0 H GLN A 10 -4.100 3.783 -1.110 1.00 1.00 H new ATOM 0 HA GLN A 10 -4.857 6.290 -2.306 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.320 3.992 -0.965 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -7.164 5.448 -1.454 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -5.718 4.775 -3.734 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -6.171 3.213 -3.082 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -8.640 3.635 -1.958 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.794 4.126 -3.202 1.00 1.00 H new ATOM 145 N HIS A 11 -4.553 6.097 0.893 1.00 1.00 N ATOM 146 CA HIS A 11 -4.635 6.848 2.144 1.00 1.00 C ATOM 147 C HIS A 11 -3.668 8.030 2.148 1.00 1.00 C ATOM 148 O HIS A 11 -3.884 9.014 2.855 1.00 1.00 O ATOM 149 CB HIS A 11 -4.341 5.934 3.335 1.00 1.00 C ATOM 150 CG HIS A 11 -5.572 5.371 3.978 1.00 1.00 C ATOM 151 ND1 HIS A 11 -5.685 5.166 5.337 1.00 1.00 N ATOM 152 CD2 HIS A 11 -6.749 4.970 3.440 1.00 1.00 C ATOM 153 CE1 HIS A 11 -6.876 4.664 5.608 1.00 1.00 C ATOM 154 NE2 HIS A 11 -7.541 4.536 4.475 1.00 1.00 N ATOM 0 H HIS A 11 -3.985 5.251 0.943 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.650 7.236 2.230 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -3.706 5.112 3.004 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -3.775 6.493 4.080 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.015 4.988 2.393 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -7.243 4.403 6.589 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -8.490 4.173 4.383 1.00 1.00 H new ATOM 163 N THR A 12 -2.601 7.927 1.362 1.00 1.00 N ATOM 164 CA THR A 12 -1.605 8.991 1.289 1.00 1.00 C ATOM 165 C THR A 12 -0.800 8.902 -0.002 1.00 1.00 C ATOM 166 O THR A 12 -0.536 9.910 -0.658 1.00 1.00 O ATOM 167 CB THR A 12 -0.669 8.917 2.502 1.00 1.00 C ATOM 168 OG1 THR A 12 -0.061 10.173 2.745 1.00 1.00 O ATOM 169 CG2 THR A 12 0.439 7.890 2.360 1.00 1.00 C ATOM 0 H THR A 12 -2.404 7.121 0.769 1.00 1.00 H new ATOM 0 HA THR A 12 -2.127 9.948 1.296 1.00 1.00 H new ATOM 0 HB THR A 12 -1.308 8.616 3.332 1.00 1.00 H new ATOM 0 HG1 THR A 12 0.531 10.105 3.523 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.059 7.897 3.257 1.00 1.00 H new ATOM 0 HG22 THR A 12 0.003 6.900 2.228 1.00 1.00 H new ATOM 0 HG23 THR A 12 1.053 8.134 1.493 1.00 1.00 H new ATOM 177 N GLY A 13 -0.407 7.686 -0.347 1.00 1.00 N ATOM 178 CA GLY A 13 0.370 7.460 -1.541 1.00 1.00 C ATOM 179 C GLY A 13 1.717 6.827 -1.240 1.00 1.00 C ATOM 180 O GLY A 13 2.608 6.811 -2.090 1.00 1.00 O ATOM 0 H GLY A 13 -0.617 6.843 0.188 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.189 6.815 -2.219 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.523 8.408 -2.057 1.00 1.00 H new ATOM 184 N ASP A 14 1.862 6.301 -0.027 1.00 1.00 N ATOM 185 CA ASP A 14 3.098 5.660 0.394 1.00 1.00 C ATOM 186 C ASP A 14 3.135 4.220 -0.097 1.00 1.00 C ATOM 187 O ASP A 14 3.023 3.267 0.678 1.00 1.00 O ATOM 188 CB ASP A 14 3.208 5.716 1.911 1.00 1.00 C ATOM 189 CG ASP A 14 4.487 6.384 2.379 1.00 1.00 C ATOM 190 OD1 ASP A 14 5.533 6.184 1.728 1.00 1.00 O ATOM 191 OD2 ASP A 14 4.440 7.106 3.397 1.00 1.00 O ATOM 0 H ASP A 14 1.131 6.308 0.684 1.00 1.00 H new ATOM 0 HA ASP A 14 3.947 6.188 -0.040 1.00 1.00 H new ATOM 0 HB2 ASP A 14 2.352 6.257 2.314 1.00 1.00 H new ATOM 0 HB3 ASP A 14 3.163 4.704 2.312 1.00 1.00 H new ATOM 196 N VAL A 15 3.282 4.089 -1.402 1.00 1.00 N ATOM 197 CA VAL A 15 3.325 2.794 -2.058 1.00 1.00 C ATOM 198 C VAL A 15 4.394 1.896 -1.460 1.00 1.00 C ATOM 199 O VAL A 15 4.086 0.917 -0.785 1.00 1.00 O ATOM 200 CB VAL A 15 3.587 2.961 -3.561 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.567 1.616 -4.275 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.583 3.923 -4.181 1.00 1.00 C ATOM 0 H VAL A 15 3.375 4.880 -2.040 1.00 1.00 H new ATOM 0 HA VAL A 15 2.354 2.324 -1.904 1.00 1.00 H new ATOM 0 HB VAL A 15 4.583 3.386 -3.683 1.00 1.00 H new ATOM 0 HG11 VAL A 15 3.755 1.766 -5.338 1.00 1.00 H new ATOM 0 HG12 VAL A 15 4.339 0.971 -3.857 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.592 1.148 -4.142 1.00 1.00 H new ATOM 0 HG21 VAL A 15 2.788 4.026 -5.247 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.574 3.536 -4.041 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.667 4.897 -3.699 1.00 1.00 H new ATOM 212 N LYS A 16 5.650 2.231 -1.713 1.00 1.00 N ATOM 213 CA LYS A 16 6.764 1.446 -1.197 1.00 1.00 C ATOM 214 C LYS A 16 6.601 1.195 0.297 1.00 1.00 C ATOM 215 O LYS A 16 7.105 0.205 0.830 1.00 1.00 O ATOM 216 CB LYS A 16 8.092 2.156 -1.467 1.00 1.00 C ATOM 217 CG LYS A 16 8.121 3.599 -0.985 1.00 1.00 C ATOM 218 CD LYS A 16 9.457 3.948 -0.348 1.00 1.00 C ATOM 219 CE LYS A 16 9.708 5.448 -0.365 1.00 1.00 C ATOM 220 NZ LYS A 16 11.133 5.769 -0.658 1.00 1.00 N ATOM 0 H LYS A 16 5.924 3.039 -2.271 1.00 1.00 H new ATOM 0 HA LYS A 16 6.768 0.486 -1.713 1.00 1.00 H new ATOM 0 HB2 LYS A 16 8.895 1.603 -0.980 1.00 1.00 H new ATOM 0 HB3 LYS A 16 8.294 2.135 -2.538 1.00 1.00 H new ATOM 0 HG2 LYS A 16 7.931 4.268 -1.825 1.00 1.00 H new ATOM 0 HG3 LYS A 16 7.320 3.759 -0.263 1.00 1.00 H new ATOM 0 HD2 LYS A 16 9.476 3.586 0.680 1.00 1.00 H new ATOM 0 HD3 LYS A 16 10.260 3.438 -0.881 1.00 1.00 H new ATOM 0 HE2 LYS A 16 9.069 5.915 -1.115 1.00 1.00 H new ATOM 0 HE3 LYS A 16 9.431 5.874 0.599 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 11.263 6.801 -0.661 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 11.741 5.345 0.071 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 11.391 5.385 -1.590 1.00 1.00 H new ATOM 234 N ALA A 17 5.885 2.091 0.967 1.00 1.00 N ATOM 235 CA ALA A 17 5.652 1.960 2.393 1.00 1.00 C ATOM 236 C ALA A 17 4.795 0.741 2.692 1.00 1.00 C ATOM 237 O ALA A 17 5.215 -0.156 3.423 1.00 1.00 O ATOM 238 CB ALA A 17 5.006 3.218 2.947 1.00 1.00 C ATOM 0 H ALA A 17 5.458 2.914 0.542 1.00 1.00 H new ATOM 0 HA ALA A 17 6.616 1.824 2.883 1.00 1.00 H new ATOM 0 HB1 ALA A 17 4.839 3.100 4.018 1.00 1.00 H new ATOM 0 HB2 ALA A 17 5.662 4.071 2.774 1.00 1.00 H new ATOM 0 HB3 ALA A 17 4.052 3.387 2.448 1.00 1.00 H new ATOM 244 N CYS A 18 3.598 0.695 2.115 1.00 1.00 N ATOM 245 CA CYS A 18 2.720 -0.446 2.334 1.00 1.00 C ATOM 246 C CYS A 18 3.271 -1.671 1.630 1.00 1.00 C ATOM 247 O CYS A 18 3.046 -2.803 2.050 1.00 1.00 O ATOM 248 CB CYS A 18 1.320 -0.157 1.828 1.00 1.00 C ATOM 249 SG CYS A 18 0.007 -0.895 2.860 1.00 1.00 S ATOM 0 H CYS A 18 3.220 1.420 1.504 1.00 1.00 H new ATOM 0 HA CYS A 18 2.671 -0.634 3.407 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.173 0.922 1.784 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.225 -0.533 0.809 1.00 1.00 H new ATOM 254 N GLU A 19 3.995 -1.426 0.553 1.00 1.00 N ATOM 255 CA GLU A 19 4.595 -2.501 -0.231 1.00 1.00 C ATOM 256 C GLU A 19 5.387 -3.443 0.666 1.00 1.00 C ATOM 257 O GLU A 19 5.301 -4.664 0.540 1.00 1.00 O ATOM 258 CB GLU A 19 5.505 -1.926 -1.308 1.00 1.00 C ATOM 259 CG GLU A 19 4.758 -1.328 -2.475 1.00 1.00 C ATOM 260 CD GLU A 19 5.126 -1.966 -3.801 1.00 1.00 C ATOM 261 OE1 GLU A 19 4.663 -3.096 -4.064 1.00 1.00 O ATOM 262 OE2 GLU A 19 5.877 -1.336 -4.575 1.00 1.00 O ATOM 0 H GLU A 19 4.185 -0.489 0.197 1.00 1.00 H new ATOM 0 HA GLU A 19 3.792 -3.064 -0.707 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.141 -1.160 -0.864 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.163 -2.714 -1.674 1.00 1.00 H new ATOM 0 HG2 GLU A 19 3.686 -1.439 -2.309 1.00 1.00 H new ATOM 0 HG3 GLU A 19 4.964 -0.259 -2.522 1.00 1.00 H new ATOM 269 N GLU A 20 6.156 -2.858 1.575 1.00 1.00 N ATOM 270 CA GLU A 20 6.970 -3.633 2.505 1.00 1.00 C ATOM 271 C GLU A 20 6.208 -3.906 3.800 1.00 1.00 C ATOM 272 O GLU A 20 6.395 -4.945 4.434 1.00 1.00 O ATOM 273 CB GLU A 20 8.273 -2.894 2.812 1.00 1.00 C ATOM 274 CG GLU A 20 9.273 -2.922 1.666 1.00 1.00 C ATOM 275 CD GLU A 20 10.702 -3.096 2.143 1.00 1.00 C ATOM 276 OE1 GLU A 20 11.193 -2.216 2.880 1.00 1.00 O ATOM 277 OE2 GLU A 20 11.329 -4.113 1.778 1.00 1.00 O ATOM 0 H GLU A 20 6.234 -1.847 1.689 1.00 1.00 H new ATOM 0 HA GLU A 20 7.204 -4.588 2.035 1.00 1.00 H new ATOM 0 HB2 GLU A 20 8.044 -1.857 3.058 1.00 1.00 H new ATOM 0 HB3 GLU A 20 8.733 -3.337 3.695 1.00 1.00 H new ATOM 0 HG2 GLU A 20 9.019 -3.736 0.987 1.00 1.00 H new ATOM 0 HG3 GLU A 20 9.194 -1.996 1.097 1.00 1.00 H new ATOM 284 N ALA A 21 5.353 -2.965 4.190 1.00 1.00 N ATOM 285 CA ALA A 21 4.568 -3.103 5.414 1.00 1.00 C ATOM 286 C ALA A 21 3.387 -4.055 5.225 1.00 1.00 C ATOM 287 O ALA A 21 2.763 -4.480 6.198 1.00 1.00 O ATOM 288 CB ALA A 21 4.076 -1.741 5.879 1.00 1.00 C ATOM 0 H ALA A 21 5.186 -2.099 3.677 1.00 1.00 H new ATOM 0 HA ALA A 21 5.218 -3.530 6.177 1.00 1.00 H new ATOM 0 HB1 ALA A 21 3.492 -1.857 6.792 1.00 1.00 H new ATOM 0 HB2 ALA A 21 4.930 -1.093 6.075 1.00 1.00 H new ATOM 0 HB3 ALA A 21 3.452 -1.295 5.104 1.00 1.00 H new ATOM 294 N CYS A 22 3.080 -4.386 3.974 1.00 1.00 N ATOM 295 CA CYS A 22 1.970 -5.284 3.671 1.00 1.00 C ATOM 296 C CYS A 22 2.479 -6.624 3.149 1.00 1.00 C ATOM 297 O CYS A 22 1.825 -7.654 3.315 1.00 1.00 O ATOM 298 CB CYS A 22 1.028 -4.646 2.645 1.00 1.00 C ATOM 299 SG CYS A 22 -0.628 -5.404 2.594 1.00 1.00 S ATOM 0 H CYS A 22 3.584 -4.046 3.155 1.00 1.00 H new ATOM 0 HA CYS A 22 1.419 -5.460 4.595 1.00 1.00 H new ATOM 0 HB2 CYS A 22 0.925 -3.585 2.872 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.481 -4.718 1.656 1.00 1.00 H new ATOM 304 N GLN A 23 3.648 -6.606 2.518 1.00 1.00 N ATOM 305 CA GLN A 23 4.242 -7.822 1.975 1.00 1.00 C ATOM 306 C GLN A 23 5.703 -7.596 1.604 1.00 1.00 C ATOM 307 O GLN A 23 6.581 -7.947 2.420 1.00 1.00 O ATOM 308 CB GLN A 23 3.457 -8.294 0.748 1.00 1.00 C ATOM 309 CG GLN A 23 3.363 -7.250 -0.353 1.00 1.00 C ATOM 310 CD GLN A 23 3.975 -7.722 -1.658 1.00 1.00 C ATOM 311 OE1 GLN A 23 3.572 -8.744 -2.213 1.00 1.00 O ATOM 312 NE2 GLN A 23 4.956 -6.977 -2.155 1.00 1.00 N ATOM 313 OXT GLN A 23 5.959 -7.071 0.500 1.00 1.00 O ATOM 0 H GLN A 23 4.203 -5.763 2.370 1.00 1.00 H new ATOM 0 HA GLN A 23 4.198 -8.593 2.744 1.00 1.00 H new ATOM 0 HB2 GLN A 23 3.930 -9.191 0.347 1.00 1.00 H new ATOM 0 HB3 GLN A 23 2.450 -8.575 1.057 1.00 1.00 H new ATOM 0 HG2 GLN A 23 2.316 -6.995 -0.518 1.00 1.00 H new ATOM 0 HG3 GLN A 23 3.866 -6.339 -0.029 1.00 1.00 H new ATOM 0 HE21 GLN A 23 5.259 -6.137 -1.662 1.00 1.00 H new ATOM 0 HE22 GLN A 23 5.407 -7.245 -3.030 1.00 1.00 H new TER 322 GLN A 23