USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 228 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 GLY N :NH3+ -113:sc= 0.0329 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 164:sc= -0.0187 (180deg=-0.233) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc=-0.00762 K(o=-0.0076,f=-0.68) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 160:sc= -0.0385 (180deg=-0.288) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.426 -2.316 -1.249 1.00 42.51 N ATOM 2 CA GLY A 1 2.386 -1.467 -2.426 1.00 31.30 C ATOM 3 C GLY A 1 0.994 -0.943 -2.716 1.00 75.51 C ATOM 4 O GLY A 1 -0.002 -1.565 -2.340 1.00 51.03 O ATOM 0 H1 GLY A 1 2.976 -1.847 -0.501 1.00 42.51 H new ATOM 0 H2 GLY A 1 1.457 -2.486 -0.911 1.00 42.51 H new ATOM 0 H3 GLY A 1 2.873 -3.224 -1.491 1.00 42.51 H new ATOM 0 HA2 GLY A 1 3.066 -0.626 -2.287 1.00 31.30 H new ATOM 0 HA3 GLY A 1 2.746 -2.029 -3.288 1.00 31.30 H new ATOM 10 N TYR A 2 0.920 0.202 -3.383 1.00 45.15 N ATOM 11 CA TYR A 2 -0.360 0.812 -3.719 1.00 71.14 C ATOM 12 C TYR A 2 -0.188 1.889 -4.786 1.00 71.42 C ATOM 13 O TYR A 2 0.767 2.665 -4.754 1.00 21.53 O ATOM 14 CB TYR A 2 -1.006 1.414 -2.470 1.00 0.31 C ATOM 15 CG TYR A 2 -2.406 1.935 -2.703 1.00 11.25 C ATOM 16 CD1 TYR A 2 -3.351 1.168 -3.373 1.00 1.14 C ATOM 17 CD2 TYR A 2 -2.783 3.194 -2.252 1.00 52.12 C ATOM 18 CE1 TYR A 2 -4.631 1.641 -3.588 1.00 52.24 C ATOM 19 CE2 TYR A 2 -4.062 3.674 -2.462 1.00 63.30 C ATOM 20 CZ TYR A 2 -4.981 2.894 -3.131 1.00 74.30 C ATOM 21 OH TYR A 2 -6.256 3.368 -3.343 1.00 32.24 O ATOM 0 H TYR A 2 1.734 0.728 -3.703 1.00 45.15 H new ATOM 0 HA TYR A 2 -1.011 0.033 -4.117 1.00 71.14 H new ATOM 0 HB2 TYR A 2 -1.035 0.658 -1.686 1.00 0.31 H new ATOM 0 HB3 TYR A 2 -0.381 2.228 -2.104 1.00 0.31 H new ATOM 0 HD1 TYR A 2 -3.080 0.186 -3.732 1.00 1.14 H new ATOM 0 HD2 TYR A 2 -2.065 3.808 -1.729 1.00 52.12 H new ATOM 0 HE1 TYR A 2 -5.354 1.033 -4.111 1.00 52.24 H new ATOM 0 HE2 TYR A 2 -4.340 4.654 -2.104 1.00 63.30 H new ATOM 0 HH TYR A 2 -6.340 4.265 -2.958 1.00 32.24 H new ATOM 31 N CYS A 3 -1.121 1.930 -5.731 1.00 72.33 N ATOM 32 CA CYS A 3 -1.076 2.909 -6.809 1.00 43.33 C ATOM 33 C CYS A 3 -2.475 3.188 -7.351 1.00 43.21 C ATOM 34 O CYS A 3 -3.391 2.385 -7.175 1.00 42.34 O ATOM 35 CB CYS A 3 -0.168 2.415 -7.938 1.00 55.12 C ATOM 36 SG CYS A 3 -0.513 0.709 -8.476 1.00 33.24 S ATOM 0 H CYS A 3 -1.918 1.295 -5.772 1.00 72.33 H new ATOM 0 HA CYS A 3 -0.671 3.837 -6.406 1.00 43.33 H new ATOM 0 HB2 CYS A 3 -0.273 3.083 -8.793 1.00 55.12 H new ATOM 0 HB3 CYS A 3 0.869 2.478 -7.610 1.00 55.12 H new ATOM 41 N ALA A 4 -2.631 4.332 -8.010 1.00 13.20 N ATOM 42 CA ALA A 4 -3.917 4.716 -8.579 1.00 44.14 C ATOM 43 C ALA A 4 -4.077 4.168 -9.993 1.00 41.44 C ATOM 44 O ALA A 4 -3.091 3.920 -10.687 1.00 21.54 O ATOM 45 CB ALA A 4 -4.064 6.230 -8.578 1.00 44.33 C ATOM 0 H ALA A 4 -1.883 5.008 -8.163 1.00 13.20 H new ATOM 0 HA ALA A 4 -4.704 4.285 -7.959 1.00 44.14 H new ATOM 0 HB1 ALA A 4 -5.029 6.502 -9.006 1.00 44.33 H new ATOM 0 HB2 ALA A 4 -4.003 6.601 -7.555 1.00 44.33 H new ATOM 0 HB3 ALA A 4 -3.265 6.673 -9.173 1.00 44.33 H new ATOM 51 N GLU A 5 -5.324 3.981 -10.414 1.00 12.14 N ATOM 52 CA GLU A 5 -5.611 3.461 -11.745 1.00 52.13 C ATOM 53 C GLU A 5 -6.131 4.566 -12.660 1.00 43.43 C ATOM 54 O GLU A 5 -6.272 5.717 -12.246 1.00 3.31 O ATOM 55 CB GLU A 5 -6.635 2.327 -11.664 1.00 55.21 C ATOM 56 CG GLU A 5 -6.067 1.033 -11.108 1.00 31.41 C ATOM 57 CD GLU A 5 -6.910 -0.176 -11.467 1.00 24.33 C ATOM 58 OE1 GLU A 5 -7.595 -0.132 -12.510 1.00 0.02 O ATOM 59 OE2 GLU A 5 -6.884 -1.165 -10.705 1.00 15.22 O1- ATOM 0 H GLU A 5 -6.151 4.182 -9.852 1.00 12.14 H new ATOM 0 HA GLU A 5 -4.682 3.073 -12.164 1.00 52.13 H new ATOM 0 HB2 GLU A 5 -7.469 2.646 -11.039 1.00 55.21 H new ATOM 0 HB3 GLU A 5 -7.036 2.139 -12.660 1.00 55.21 H new ATOM 0 HG2 GLU A 5 -5.055 0.892 -11.488 1.00 31.41 H new ATOM 0 HG3 GLU A 5 -5.992 1.110 -10.023 1.00 31.41 H new ATOM 66 N LYS A 6 -6.414 4.208 -13.908 1.00 53.43 N ATOM 67 CA LYS A 6 -6.920 5.167 -14.884 1.00 22.21 C ATOM 68 C LYS A 6 -8.201 5.826 -14.386 1.00 10.44 C ATOM 69 O LYS A 6 -9.192 5.151 -14.109 1.00 72.14 O ATOM 70 CB LYS A 6 -7.177 4.474 -16.223 1.00 73.14 C ATOM 71 CG LYS A 6 -7.275 5.434 -17.397 1.00 4.13 C ATOM 72 CD LYS A 6 -8.697 5.930 -17.595 1.00 53.41 C ATOM 73 CE LYS A 6 -8.849 6.677 -18.911 1.00 41.42 C ATOM 74 NZ LYS A 6 -8.730 5.766 -20.083 1.00 73.04 N1+ ATOM 0 H LYS A 6 -6.302 3.260 -14.268 1.00 53.43 H new ATOM 0 HA LYS A 6 -6.165 5.941 -15.021 1.00 22.21 H new ATOM 0 HB2 LYS A 6 -6.375 3.761 -16.413 1.00 73.14 H new ATOM 0 HB3 LYS A 6 -8.102 3.902 -16.155 1.00 73.14 H new ATOM 0 HG2 LYS A 6 -6.613 6.283 -17.230 1.00 4.13 H new ATOM 0 HG3 LYS A 6 -6.933 4.937 -18.304 1.00 4.13 H new ATOM 0 HD2 LYS A 6 -9.385 5.084 -17.574 1.00 53.41 H new ATOM 0 HD3 LYS A 6 -8.973 6.586 -16.769 1.00 53.41 H new ATOM 0 HE2 LYS A 6 -9.818 7.176 -18.936 1.00 41.42 H new ATOM 0 HE3 LYS A 6 -8.088 7.455 -18.977 1.00 41.42 H new ATOM 0 HZ1 LYS A 6 -9.101 6.241 -20.931 1.00 73.04 H new ATOM 0 HZ2 LYS A 6 -7.730 5.521 -20.232 1.00 73.04 H new ATOM 0 HZ3 LYS A 6 -9.276 4.899 -19.905 1.00 73.04 H new ATOM 88 N GLY A 7 -8.175 7.152 -14.273 1.00 65.54 N ATOM 89 CA GLY A 7 -9.341 7.880 -13.810 1.00 35.34 C ATOM 90 C GLY A 7 -9.333 8.094 -12.308 1.00 65.24 C ATOM 91 O GLY A 7 -10.027 8.971 -11.796 1.00 13.33 O ATOM 0 H GLY A 7 -7.367 7.734 -14.494 1.00 65.54 H new ATOM 0 HA2 GLY A 7 -9.385 8.847 -14.311 1.00 35.34 H new ATOM 0 HA3 GLY A 7 -10.242 7.334 -14.091 1.00 35.34 H new ATOM 95 N ILE A 8 -8.545 7.289 -11.602 1.00 53.05 N ATOM 96 CA ILE A 8 -8.451 7.394 -10.152 1.00 25.51 C ATOM 97 C ILE A 8 -7.597 8.589 -9.743 1.00 21.01 C ATOM 98 O ILE A 8 -6.368 8.538 -9.800 1.00 10.01 O ATOM 99 CB ILE A 8 -7.854 6.116 -9.533 1.00 72.32 C ATOM 100 CG1 ILE A 8 -8.606 4.881 -10.036 1.00 70.21 C ATOM 101 CG2 ILE A 8 -7.904 6.190 -8.015 1.00 10.44 C ATOM 102 CD1 ILE A 8 -10.086 4.906 -9.724 1.00 31.12 C ATOM 0 H ILE A 8 -7.963 6.558 -12.011 1.00 53.05 H new ATOM 0 HA ILE A 8 -9.466 7.530 -9.778 1.00 25.51 H new ATOM 0 HB ILE A 8 -6.811 6.034 -9.839 1.00 72.32 H new ATOM 0 HG12 ILE A 8 -8.472 4.798 -11.115 1.00 70.21 H new ATOM 0 HG13 ILE A 8 -8.164 3.990 -9.590 1.00 70.21 H new ATOM 0 HG21 ILE A 8 -7.479 5.280 -7.592 1.00 10.44 H new ATOM 0 HG22 ILE A 8 -7.330 7.051 -7.674 1.00 10.44 H new ATOM 0 HG23 ILE A 8 -8.939 6.292 -7.690 1.00 10.44 H new ATOM 0 HD11 ILE A 8 -10.554 4.000 -10.110 1.00 31.12 H new ATOM 0 HD12 ILE A 8 -10.229 4.957 -8.645 1.00 31.12 H new ATOM 0 HD13 ILE A 8 -10.542 5.778 -10.193 1.00 31.12 H new ATOM 114 N LYS A 9 -8.257 9.666 -9.327 1.00 24.43 N ATOM 115 CA LYS A 9 -7.560 10.874 -8.903 1.00 63.34 C ATOM 116 C LYS A 9 -6.554 10.564 -7.799 1.00 64.35 C ATOM 117 O LYS A 9 -6.849 9.812 -6.870 1.00 64.23 O ATOM 118 CB LYS A 9 -8.562 11.921 -8.416 1.00 13.33 C ATOM 119 CG LYS A 9 -9.255 12.672 -9.540 1.00 43.05 C ATOM 120 CD LYS A 9 -10.697 12.997 -9.189 1.00 53.10 C ATOM 121 CE LYS A 9 -11.439 13.591 -10.376 1.00 71.31 C ATOM 122 NZ LYS A 9 -11.031 14.999 -10.638 1.00 32.34 N1+ ATOM 0 H LYS A 9 -9.274 9.726 -9.275 1.00 24.43 H new ATOM 0 HA LYS A 9 -7.018 11.271 -9.762 1.00 63.34 H new ATOM 0 HB2 LYS A 9 -9.316 11.431 -7.800 1.00 13.33 H new ATOM 0 HB3 LYS A 9 -8.045 12.637 -7.777 1.00 13.33 H new ATOM 0 HG2 LYS A 9 -8.714 13.595 -9.750 1.00 43.05 H new ATOM 0 HG3 LYS A 9 -9.228 12.073 -10.450 1.00 43.05 H new ATOM 0 HD2 LYS A 9 -11.205 12.091 -8.857 1.00 53.10 H new ATOM 0 HD3 LYS A 9 -10.720 13.699 -8.356 1.00 53.10 H new ATOM 0 HE2 LYS A 9 -11.248 12.987 -11.263 1.00 71.31 H new ATOM 0 HE3 LYS A 9 -12.512 13.553 -10.189 1.00 71.31 H new ATOM 0 HZ1 LYS A 9 -11.559 15.367 -11.455 1.00 32.34 H new ATOM 0 HZ2 LYS A 9 -11.237 15.581 -9.801 1.00 32.34 H new ATOM 0 HZ3 LYS A 9 -10.012 15.033 -10.841 1.00 32.34 H new ATOM 136 N CYS A 10 -5.365 11.149 -7.906 1.00 32.15 N ATOM 137 CA CYS A 10 -4.316 10.937 -6.916 1.00 13.41 C ATOM 138 C CYS A 10 -3.832 12.265 -6.345 1.00 5.45 C ATOM 139 O CYS A 10 -3.636 13.236 -7.077 1.00 62.30 O ATOM 140 CB CYS A 10 -3.143 10.180 -7.541 1.00 31.41 C ATOM 141 SG CYS A 10 -2.577 10.866 -9.131 1.00 21.53 S ATOM 0 H CYS A 10 -5.104 11.774 -8.669 1.00 32.15 H new ATOM 0 HA CYS A 10 -4.732 10.342 -6.103 1.00 13.41 H new ATOM 0 HB2 CYS A 10 -2.309 10.181 -6.840 1.00 31.41 H new ATOM 0 HB3 CYS A 10 -3.433 9.140 -7.689 1.00 31.41 H new ATOM 146 N HIS A 11 -3.639 12.302 -5.029 1.00 42.42 N ATOM 147 CA HIS A 11 -3.176 13.512 -4.358 1.00 71.02 C ATOM 148 C HIS A 11 -1.659 13.499 -4.200 1.00 41.55 C ATOM 149 O HIS A 11 -0.980 14.462 -4.556 1.00 55.20 O ATOM 150 CB HIS A 11 -3.841 13.647 -2.988 1.00 11.35 C ATOM 151 CG HIS A 11 -5.225 14.217 -3.047 1.00 42.52 C ATOM 152 ND1 HIS A 11 -5.742 15.041 -2.070 1.00 42.31 N ATOM 153 CD2 HIS A 11 -6.200 14.080 -3.976 1.00 65.15 C ATOM 154 CE1 HIS A 11 -6.975 15.385 -2.394 1.00 55.23 C ATOM 155 NE2 HIS A 11 -7.278 14.815 -3.547 1.00 31.32 N ATOM 0 H HIS A 11 -3.796 11.509 -4.407 1.00 42.42 H new ATOM 0 HA HIS A 11 -3.453 14.368 -4.974 1.00 71.02 H new ATOM 0 HB2 HIS A 11 -3.881 12.666 -2.515 1.00 11.35 H new ATOM 0 HB3 HIS A 11 -3.222 14.282 -2.354 1.00 11.35 H new ATOM 0 HD2 HIS A 11 -6.141 13.500 -4.885 1.00 65.15 H new ATOM 0 HE1 HIS A 11 -7.625 16.024 -1.815 1.00 55.23 H new ATOM 0 HE2 HIS A 11 -8.167 14.906 -4.038 1.00 31.32 H new ATOM 163 N ASN A 12 -1.133 12.401 -3.666 1.00 53.42 N ATOM 164 CA ASN A 12 0.304 12.264 -3.460 1.00 34.40 C ATOM 165 C ASN A 12 0.795 10.903 -3.945 1.00 30.21 C ATOM 166 O ASN A 12 1.966 10.561 -3.783 1.00 3.20 O ATOM 167 CB ASN A 12 0.648 12.446 -1.981 1.00 60.31 C ATOM 168 CG ASN A 12 -0.219 11.590 -1.076 1.00 4.41 C ATOM 169 OD1 ASN A 12 -0.121 10.363 -1.083 1.00 15.32 O ATOM 170 ND2 ASN A 12 -1.073 12.238 -0.292 1.00 31.33 N ATOM 0 H ASN A 12 -1.681 11.594 -3.368 1.00 53.42 H new ATOM 0 HA ASN A 12 0.805 13.039 -4.040 1.00 34.40 H new ATOM 0 HB2 ASN A 12 1.696 12.193 -1.821 1.00 60.31 H new ATOM 0 HB3 ASN A 12 0.528 13.495 -1.709 1.00 60.31 H new ATOM 0 HD21 ASN A 12 -1.683 11.717 0.338 1.00 31.33 H new ATOM 0 HD22 ASN A 12 -1.119 13.257 -0.320 1.00 31.33 H new ATOM 177 N ILE A 13 -0.109 10.132 -4.540 1.00 62.34 N ATOM 178 CA ILE A 13 0.232 8.809 -5.050 1.00 4.52 C ATOM 179 C ILE A 13 0.400 8.831 -6.565 1.00 72.33 C ATOM 180 O ILE A 13 -0.140 9.703 -7.248 1.00 32.32 O ATOM 181 CB ILE A 13 -0.839 7.768 -4.677 1.00 42.31 C ATOM 182 CG1 ILE A 13 -0.319 6.353 -4.936 1.00 4.32 C ATOM 183 CG2 ILE A 13 -2.118 8.020 -5.463 1.00 10.05 C ATOM 184 CD1 ILE A 13 -1.168 5.273 -4.305 1.00 23.52 C ATOM 0 H ILE A 13 -1.083 10.400 -4.681 1.00 62.34 H new ATOM 0 HA ILE A 13 1.177 8.526 -4.587 1.00 4.52 H new ATOM 0 HB ILE A 13 -1.063 7.863 -3.614 1.00 42.31 H new ATOM 0 HG12 ILE A 13 -0.270 6.184 -6.012 1.00 4.32 H new ATOM 0 HG13 ILE A 13 0.699 6.273 -4.554 1.00 4.32 H new ATOM 0 HG21 ILE A 13 -2.866 7.276 -5.189 1.00 10.05 H new ATOM 0 HG22 ILE A 13 -2.496 9.016 -5.233 1.00 10.05 H new ATOM 0 HG23 ILE A 13 -1.909 7.948 -6.530 1.00 10.05 H new ATOM 0 HD11 ILE A 13 -0.740 4.296 -4.530 1.00 23.52 H new ATOM 0 HD12 ILE A 13 -1.196 5.417 -3.225 1.00 23.52 H new ATOM 0 HD13 ILE A 13 -2.181 5.326 -4.705 1.00 23.52 H new ATOM 196 N HIS A 14 1.149 7.865 -7.087 1.00 34.25 N ATOM 197 CA HIS A 14 1.385 7.771 -8.523 1.00 73.30 C ATOM 198 C HIS A 14 0.552 6.650 -9.138 1.00 40.11 C ATOM 199 O HIS A 14 0.196 5.684 -8.462 1.00 51.13 O ATOM 200 CB HIS A 14 2.869 7.532 -8.803 1.00 72.22 C ATOM 201 CG HIS A 14 3.691 8.784 -8.782 1.00 52.12 C ATOM 202 ND1 HIS A 14 3.866 9.588 -9.889 1.00 13.52 N ATOM 203 CD2 HIS A 14 4.387 9.369 -7.780 1.00 3.32 C ATOM 204 CE1 HIS A 14 4.635 10.613 -9.568 1.00 15.02 C ATOM 205 NE2 HIS A 14 4.965 10.505 -8.293 1.00 71.45 N ATOM 0 H HIS A 14 1.603 7.136 -6.537 1.00 34.25 H new ATOM 0 HA HIS A 14 1.085 8.715 -8.978 1.00 73.30 H new ATOM 0 HB2 HIS A 14 3.263 6.836 -8.062 1.00 72.22 H new ATOM 0 HB3 HIS A 14 2.974 7.054 -9.777 1.00 72.22 H new ATOM 0 HD2 HIS A 14 4.472 9.010 -6.765 1.00 3.32 H new ATOM 0 HE1 HIS A 14 4.942 11.405 -10.235 1.00 15.02 H new ATOM 0 HE2 HIS A 14 5.553 11.158 -7.775 1.00 71.45 H new ATOM 213 N CYS A 15 0.246 6.785 -10.424 1.00 34.01 N ATOM 214 CA CYS A 15 -0.546 5.785 -11.131 1.00 30.12 C ATOM 215 C CYS A 15 0.298 4.556 -11.460 1.00 53.45 C ATOM 216 O CYS A 15 1.500 4.663 -11.706 1.00 43.32 O ATOM 217 CB CYS A 15 -1.125 6.378 -12.416 1.00 74.22 C ATOM 218 SG CYS A 15 -1.969 7.976 -12.183 1.00 33.34 S ATOM 0 H CYS A 15 0.534 7.577 -10.998 1.00 34.01 H new ATOM 0 HA CYS A 15 -1.364 5.479 -10.479 1.00 30.12 H new ATOM 0 HB2 CYS A 15 -0.320 6.507 -13.139 1.00 74.22 H new ATOM 0 HB3 CYS A 15 -1.830 5.666 -12.847 1.00 74.22 H new ATOM 223 N CYS A 16 -0.340 3.391 -11.463 1.00 71.44 N ATOM 224 CA CYS A 16 0.350 2.142 -11.762 1.00 71.12 C ATOM 225 C CYS A 16 1.011 2.200 -13.136 1.00 21.02 C ATOM 226 O CYS A 16 0.906 3.201 -13.844 1.00 51.14 O ATOM 227 CB CYS A 16 -0.628 0.968 -11.704 1.00 75.41 C ATOM 228 SG CYS A 16 -1.553 0.847 -10.138 1.00 50.24 S ATOM 0 H CYS A 16 -1.334 3.286 -11.262 1.00 71.44 H new ATOM 0 HA CYS A 16 1.126 1.997 -11.011 1.00 71.12 H new ATOM 0 HB2 CYS A 16 -1.337 1.059 -12.527 1.00 75.41 H new ATOM 0 HB3 CYS A 16 -0.076 0.041 -11.860 1.00 75.41 H new ATOM 233 N SER A 17 1.690 1.120 -13.506 1.00 65.23 N ATOM 234 CA SER A 17 2.371 1.049 -14.794 1.00 11.12 C ATOM 235 C SER A 17 1.391 1.282 -15.940 1.00 42.44 C ATOM 236 O SER A 17 0.260 0.799 -15.913 1.00 2.52 O ATOM 237 CB SER A 17 3.053 -0.310 -14.960 1.00 40.10 C ATOM 238 OG SER A 17 3.526 -0.485 -16.284 1.00 74.44 O ATOM 0 H SER A 17 1.784 0.282 -12.933 1.00 65.23 H new ATOM 0 HA SER A 17 3.128 1.833 -14.821 1.00 11.12 H new ATOM 0 HB2 SER A 17 3.884 -0.391 -14.260 1.00 40.10 H new ATOM 0 HB3 SER A 17 2.350 -1.106 -14.714 1.00 40.10 H new ATOM 0 HG SER A 17 3.959 -1.360 -16.364 1.00 74.44 H new ATOM 244 N GLY A 18 1.836 2.028 -16.948 1.00 33.02 N ATOM 245 CA GLY A 18 0.986 2.314 -18.089 1.00 44.11 C ATOM 246 C GLY A 18 0.295 3.658 -17.975 1.00 74.43 C ATOM 247 O GLY A 18 -0.105 4.247 -18.980 1.00 64.43 O ATOM 0 H GLY A 18 2.769 2.438 -16.994 1.00 33.02 H new ATOM 0 HA2 GLY A 18 1.586 2.293 -18.999 1.00 44.11 H new ATOM 0 HA3 GLY A 18 0.235 1.530 -18.184 1.00 44.11 H new ATOM 251 N LEU A 19 0.148 4.143 -16.747 1.00 24.11 N ATOM 252 CA LEU A 19 -0.503 5.426 -16.504 1.00 60.22 C ATOM 253 C LEU A 19 0.438 6.387 -15.784 1.00 32.32 C ATOM 254 O LEU A 19 1.372 5.964 -15.102 1.00 42.01 O ATOM 255 CB LEU A 19 -1.776 5.226 -15.681 1.00 14.23 C ATOM 256 CG LEU A 19 -2.764 4.187 -16.212 1.00 50.35 C ATOM 257 CD1 LEU A 19 -3.536 3.550 -15.068 1.00 71.31 C ATOM 258 CD2 LEU A 19 -3.718 4.822 -17.213 1.00 41.13 C ATOM 0 H LEU A 19 0.471 3.668 -15.904 1.00 24.11 H new ATOM 0 HA LEU A 19 -0.766 5.861 -17.468 1.00 60.22 H new ATOM 0 HB2 LEU A 19 -1.489 4.941 -14.669 1.00 14.23 H new ATOM 0 HB3 LEU A 19 -2.291 6.184 -15.608 1.00 14.23 H new ATOM 0 HG LEU A 19 -2.201 3.405 -16.722 1.00 50.35 H new ATOM 0 HD11 LEU A 19 -4.234 2.813 -15.466 1.00 71.31 H new ATOM 0 HD12 LEU A 19 -2.840 3.060 -14.388 1.00 71.31 H new ATOM 0 HD13 LEU A 19 -4.089 4.320 -14.529 1.00 71.31 H new ATOM 0 HD21 LEU A 19 -4.414 4.068 -17.581 1.00 41.13 H new ATOM 0 HD22 LEU A 19 -4.274 5.624 -16.727 1.00 41.13 H new ATOM 0 HD23 LEU A 19 -3.150 5.230 -18.049 1.00 41.13 H new ATOM 270 N THR A 20 0.183 7.682 -15.936 1.00 60.22 N ATOM 271 CA THR A 20 1.005 8.703 -15.299 1.00 72.20 C ATOM 272 C THR A 20 0.146 9.708 -14.543 1.00 12.50 C ATOM 273 O THR A 20 -0.880 10.168 -15.047 1.00 35.11 O ATOM 274 CB THR A 20 1.867 9.455 -16.331 1.00 60.35 C ATOM 275 OG1 THR A 20 2.549 8.520 -17.175 1.00 31.33 O ATOM 276 CG2 THR A 20 2.880 10.354 -15.639 1.00 54.11 C ATOM 0 H THR A 20 -0.587 8.049 -16.495 1.00 60.22 H new ATOM 0 HA THR A 20 1.660 8.188 -14.596 1.00 72.20 H new ATOM 0 HB THR A 20 1.208 10.077 -16.937 1.00 60.35 H new ATOM 0 HG1 THR A 20 3.093 9.006 -17.829 1.00 31.33 H new ATOM 0 HG21 THR A 20 3.477 10.874 -16.388 1.00 54.11 H new ATOM 0 HG22 THR A 20 2.357 11.084 -15.021 1.00 54.11 H new ATOM 0 HG23 THR A 20 3.534 9.749 -15.011 1.00 54.11 H new ATOM 284 N CYS A 21 0.569 10.049 -13.330 1.00 62.33 N ATOM 285 CA CYS A 21 -0.162 11.001 -12.503 1.00 53.03 C ATOM 286 C CYS A 21 -0.011 12.419 -13.044 1.00 53.45 C ATOM 287 O CYS A 21 0.877 13.164 -12.629 1.00 43.23 O ATOM 288 CB CYS A 21 0.335 10.940 -11.058 1.00 22.12 C ATOM 289 SG CYS A 21 -0.872 11.534 -9.830 1.00 24.43 S ATOM 0 H CYS A 21 1.416 9.679 -12.898 1.00 62.33 H new ATOM 0 HA CYS A 21 -1.218 10.731 -12.529 1.00 53.03 H new ATOM 0 HB2 CYS A 21 0.602 9.910 -10.820 1.00 22.12 H new ATOM 0 HB3 CYS A 21 1.245 11.533 -10.973 1.00 22.12 H new ATOM 294 N LYS A 22 -0.886 12.788 -13.974 1.00 73.52 N ATOM 295 CA LYS A 22 -0.854 14.117 -14.573 1.00 72.41 C ATOM 296 C LYS A 22 -1.636 15.115 -13.724 1.00 64.04 C ATOM 297 O LYS A 22 -2.658 14.772 -13.130 1.00 15.52 O ATOM 298 CB LYS A 22 -1.429 14.075 -15.990 1.00 23.13 C ATOM 299 CG LYS A 22 -0.497 13.437 -17.006 1.00 50.55 C ATOM 300 CD LYS A 22 -0.855 13.847 -18.425 1.00 32.32 C ATOM 301 CE LYS A 22 -0.112 13.006 -19.452 1.00 23.25 C ATOM 302 NZ LYS A 22 -0.514 13.347 -20.844 1.00 52.21 N1+ ATOM 0 H LYS A 22 -1.627 12.184 -14.329 1.00 73.52 H new ATOM 0 HA LYS A 22 0.185 14.442 -14.620 1.00 72.41 H new ATOM 0 HB2 LYS A 22 -2.369 13.524 -15.975 1.00 23.13 H new ATOM 0 HB3 LYS A 22 -1.660 15.091 -16.309 1.00 23.13 H new ATOM 0 HG2 LYS A 22 0.531 13.728 -16.791 1.00 50.55 H new ATOM 0 HG3 LYS A 22 -0.547 12.352 -16.916 1.00 50.55 H new ATOM 0 HD2 LYS A 22 -1.929 13.741 -18.575 1.00 32.32 H new ATOM 0 HD3 LYS A 22 -0.614 14.900 -18.572 1.00 32.32 H new ATOM 0 HE2 LYS A 22 0.961 13.157 -19.337 1.00 23.25 H new ATOM 0 HE3 LYS A 22 -0.307 11.950 -19.266 1.00 23.25 H new ATOM 0 HZ1 LYS A 22 0.015 12.752 -21.514 1.00 52.21 H new ATOM 0 HZ2 LYS A 22 -1.534 13.179 -20.962 1.00 52.21 H new ATOM 0 HZ3 LYS A 22 -0.304 14.348 -21.030 1.00 52.21 H new ATOM 316 N CYS A 23 -1.150 16.350 -13.675 1.00 43.22 N ATOM 317 CA CYS A 23 -1.804 17.399 -12.901 1.00 72.34 C ATOM 318 C CYS A 23 -1.822 18.715 -13.674 1.00 50.21 C ATOM 319 O CYS A 23 -0.774 19.292 -13.963 1.00 42.52 O ATOM 320 CB CYS A 23 -1.091 17.593 -11.561 1.00 75.34 C ATOM 321 SG CYS A 23 -1.522 16.346 -10.304 1.00 44.34 S ATOM 0 H CYS A 23 -0.305 16.650 -14.162 1.00 43.22 H new ATOM 0 HA CYS A 23 -2.833 17.091 -12.717 1.00 72.34 H new ATOM 0 HB2 CYS A 23 -0.014 17.569 -11.727 1.00 75.34 H new ATOM 0 HB3 CYS A 23 -1.331 18.583 -11.173 1.00 75.34 H new ATOM 326 N LYS A 24 -3.020 19.184 -14.006 1.00 71.31 N ATOM 327 CA LYS A 24 -3.177 20.431 -14.743 1.00 64.23 C ATOM 328 C LYS A 24 -3.991 21.440 -13.940 1.00 23.40 C ATOM 329 O LYS A 24 -5.221 21.414 -13.957 1.00 51.42 O ATOM 330 CB LYS A 24 -3.856 20.169 -16.090 1.00 64.25 C ATOM 331 CG LYS A 24 -3.923 21.394 -16.986 1.00 44.21 C ATOM 332 CD LYS A 24 -5.007 21.254 -18.041 1.00 42.33 C ATOM 333 CE LYS A 24 -5.500 22.613 -18.515 1.00 52.03 C ATOM 334 NZ LYS A 24 -6.543 23.171 -17.610 1.00 44.35 N1+ ATOM 0 H LYS A 24 -3.897 18.718 -13.776 1.00 71.31 H new ATOM 0 HA LYS A 24 -2.185 20.848 -14.917 1.00 64.23 H new ATOM 0 HB2 LYS A 24 -3.318 19.377 -16.611 1.00 64.25 H new ATOM 0 HB3 LYS A 24 -4.867 19.803 -15.913 1.00 64.25 H new ATOM 0 HG2 LYS A 24 -4.116 22.279 -16.380 1.00 44.21 H new ATOM 0 HG3 LYS A 24 -2.959 21.544 -17.471 1.00 44.21 H new ATOM 0 HD2 LYS A 24 -4.620 20.690 -18.889 1.00 42.33 H new ATOM 0 HD3 LYS A 24 -5.842 20.684 -17.633 1.00 42.33 H new ATOM 0 HE2 LYS A 24 -4.660 23.305 -18.571 1.00 52.03 H new ATOM 0 HE3 LYS A 24 -5.905 22.521 -19.523 1.00 52.03 H new ATOM 0 HZ1 LYS A 24 -6.853 24.097 -17.967 1.00 44.35 H new ATOM 0 HZ2 LYS A 24 -7.356 22.523 -17.576 1.00 44.35 H new ATOM 0 HZ3 LYS A 24 -6.149 23.283 -16.654 1.00 44.35 H new ATOM 348 N GLY A 25 -3.296 22.328 -13.237 1.00 2.54 N ATOM 349 CA GLY A 25 -3.971 23.335 -12.438 1.00 72.10 C ATOM 350 C GLY A 25 -4.322 22.833 -11.050 1.00 43.54 C ATOM 351 O GLY A 25 -3.437 22.577 -10.234 1.00 22.30 O ATOM 0 H GLY A 25 -2.277 22.369 -13.206 1.00 2.54 H new ATOM 0 HA2 GLY A 25 -3.333 24.215 -12.353 1.00 72.10 H new ATOM 0 HA3 GLY A 25 -4.881 23.650 -12.948 1.00 72.10 H new ATOM 355 N SER A 26 -5.616 22.697 -10.782 1.00 40.11 N ATOM 356 CA SER A 26 -6.081 22.228 -9.481 1.00 52.30 C ATOM 357 C SER A 26 -6.733 20.854 -9.600 1.00 21.41 C ATOM 358 O SER A 26 -7.564 20.476 -8.775 1.00 71.42 O ATOM 359 CB SER A 26 -7.075 23.226 -8.883 1.00 12.41 C ATOM 360 OG SER A 26 -8.355 23.087 -9.472 1.00 74.25 O ATOM 0 H SER A 26 -6.361 22.904 -11.447 1.00 40.11 H new ATOM 0 HA SER A 26 -5.217 22.145 -8.821 1.00 52.30 H new ATOM 0 HB2 SER A 26 -7.148 23.070 -7.807 1.00 12.41 H new ATOM 0 HB3 SER A 26 -6.710 24.242 -9.034 1.00 12.41 H new ATOM 0 HG SER A 26 -8.972 23.735 -9.071 1.00 74.25 H new ATOM 366 N SER A 27 -6.347 20.111 -10.633 1.00 31.30 N ATOM 367 CA SER A 27 -6.896 18.779 -10.863 1.00 43.10 C ATOM 368 C SER A 27 -5.780 17.743 -10.965 1.00 11.43 C ATOM 369 O SER A 27 -4.696 18.028 -11.473 1.00 1.23 O ATOM 370 CB SER A 27 -7.739 18.766 -12.139 1.00 65.12 C ATOM 371 OG SER A 27 -8.735 17.760 -12.082 1.00 30.54 O ATOM 0 H SER A 27 -5.657 20.408 -11.323 1.00 31.30 H new ATOM 0 HA SER A 27 -7.531 18.522 -10.015 1.00 43.10 H new ATOM 0 HB2 SER A 27 -8.209 19.740 -12.278 1.00 65.12 H new ATOM 0 HB3 SER A 27 -7.095 18.596 -13.002 1.00 65.12 H new ATOM 0 HG SER A 27 -9.261 17.774 -12.909 1.00 30.54 H new ATOM 377 N CYS A 28 -6.056 16.538 -10.478 1.00 21.43 N ATOM 378 CA CYS A 28 -5.077 15.457 -10.512 1.00 54.41 C ATOM 379 C CYS A 28 -5.745 14.130 -10.859 1.00 72.55 C ATOM 380 O CYS A 28 -6.426 13.528 -10.028 1.00 51.42 O ATOM 381 CB CYS A 28 -4.363 15.344 -9.164 1.00 40.22 C ATOM 382 SG CYS A 28 -3.066 16.596 -8.902 1.00 54.31 S ATOM 0 H CYS A 28 -6.949 16.285 -10.055 1.00 21.43 H new ATOM 0 HA CYS A 28 -4.344 15.688 -11.285 1.00 54.41 H new ATOM 0 HB2 CYS A 28 -5.101 15.428 -8.366 1.00 40.22 H new ATOM 0 HB3 CYS A 28 -3.918 14.352 -9.083 1.00 40.22 H new ATOM 387 N VAL A 29 -5.545 13.677 -12.093 1.00 54.31 N ATOM 388 CA VAL A 29 -6.127 12.422 -12.550 1.00 63.51 C ATOM 389 C VAL A 29 -5.131 11.629 -13.391 1.00 11.25 C ATOM 390 O VAL A 29 -4.255 12.202 -14.039 1.00 72.41 O ATOM 391 CB VAL A 29 -7.403 12.662 -13.378 1.00 13.00 C ATOM 392 CG1 VAL A 29 -7.067 13.353 -14.690 1.00 54.42 C ATOM 393 CG2 VAL A 29 -8.131 11.349 -13.630 1.00 25.33 C ATOM 0 H VAL A 29 -4.984 14.161 -12.794 1.00 54.31 H new ATOM 0 HA VAL A 29 -6.384 11.850 -11.659 1.00 63.51 H new ATOM 0 HB VAL A 29 -8.065 13.315 -12.809 1.00 13.00 H new ATOM 0 HG11 VAL A 29 -7.981 13.514 -15.261 1.00 54.42 H new ATOM 0 HG12 VAL A 29 -6.594 14.313 -14.485 1.00 54.42 H new ATOM 0 HG13 VAL A 29 -6.385 12.728 -15.266 1.00 54.42 H new ATOM 0 HG21 VAL A 29 -9.030 11.538 -14.216 1.00 25.33 H new ATOM 0 HG22 VAL A 29 -7.477 10.670 -14.177 1.00 25.33 H new ATOM 0 HG23 VAL A 29 -8.408 10.898 -12.677 1.00 25.33 H new ATOM 403 N CYS A 30 -5.272 10.307 -13.375 1.00 53.41 N ATOM 404 CA CYS A 30 -4.387 9.434 -14.136 1.00 41.30 C ATOM 405 C CYS A 30 -4.722 9.482 -15.624 1.00 25.25 C ATOM 406 O CYS A 30 -5.892 9.504 -16.007 1.00 21.13 O ATOM 407 CB CYS A 30 -4.491 7.997 -13.624 1.00 21.42 C ATOM 408 SG CYS A 30 -3.949 7.781 -11.898 1.00 35.13 S ATOM 0 H CYS A 30 -5.991 9.817 -12.843 1.00 53.41 H new ATOM 0 HA CYS A 30 -3.365 9.787 -14.001 1.00 41.30 H new ATOM 0 HB2 CYS A 30 -5.525 7.665 -13.713 1.00 21.42 H new ATOM 0 HB3 CYS A 30 -3.892 7.350 -14.265 1.00 21.42 H new ATOM 413 N ARG A 31 -3.687 9.496 -16.457 1.00 40.45 N ATOM 414 CA ARG A 31 -3.872 9.542 -17.903 1.00 64.32 C ATOM 415 C ARG A 31 -2.838 8.670 -18.611 1.00 34.10 C ATOM 416 O ARG A 31 -1.650 8.716 -18.293 1.00 65.24 O ATOM 417 CB ARG A 31 -3.769 10.983 -18.407 1.00 12.21 C ATOM 418 CG ARG A 31 -4.853 11.897 -17.860 1.00 50.23 C ATOM 419 CD ARG A 31 -6.215 11.558 -18.446 1.00 54.31 C ATOM 420 NE ARG A 31 -7.136 12.690 -18.380 1.00 22.22 N ATOM 421 CZ ARG A 31 -8.405 12.629 -18.771 1.00 3.55 C ATOM 422 NH1 ARG A 31 -8.900 11.497 -19.251 1.00 44.44 N1+ ATOM 423 NH2 ARG A 31 -9.180 13.702 -18.679 1.00 55.12 N ATOM 0 H ARG A 31 -2.713 9.476 -16.156 1.00 40.45 H new ATOM 0 HA ARG A 31 -4.866 9.155 -18.129 1.00 64.32 H new ATOM 0 HB2 ARG A 31 -2.794 11.386 -18.134 1.00 12.21 H new ATOM 0 HB3 ARG A 31 -3.820 10.983 -19.496 1.00 12.21 H new ATOM 0 HG2 ARG A 31 -4.891 11.809 -16.774 1.00 50.23 H new ATOM 0 HG3 ARG A 31 -4.605 12.934 -18.088 1.00 50.23 H new ATOM 0 HD2 ARG A 31 -6.096 11.247 -19.484 1.00 54.31 H new ATOM 0 HD3 ARG A 31 -6.641 10.712 -17.907 1.00 54.31 H new ATOM 0 HE ARG A 31 -6.786 13.575 -18.014 1.00 22.22 H new ATOM 0 HH11 ARG A 31 -8.307 10.670 -19.321 1.00 44.44 H new ATOM 0 HH12 ARG A 31 -9.874 11.453 -19.550 1.00 44.44 H new ATOM 0 HH21 ARG A 31 -8.802 14.574 -18.308 1.00 55.12 H new ATOM 0 HH22 ARG A 31 -10.154 13.655 -18.979 1.00 55.12 H new ATOM 437 N LYS A 32 -3.299 7.876 -19.571 1.00 34.25 N ATOM 438 CA LYS A 32 -2.417 6.993 -20.324 1.00 41.02 C ATOM 439 C LYS A 32 -1.243 7.770 -20.912 1.00 2.35 C ATOM 440 O LYS A 32 -1.400 8.510 -21.884 1.00 4.25 O ATOM 441 CB LYS A 32 -3.193 6.297 -21.445 1.00 14.22 C ATOM 442 CG LYS A 32 -4.079 5.162 -20.957 1.00 2.32 C ATOM 443 CD LYS A 32 -3.291 3.875 -20.787 1.00 65.34 C ATOM 444 CE LYS A 32 -4.167 2.652 -21.010 1.00 72.13 C ATOM 445 NZ LYS A 32 -4.567 2.508 -22.437 1.00 63.44 N1+ ATOM 0 H LYS A 32 -4.280 7.826 -19.846 1.00 34.25 H new ATOM 0 HA LYS A 32 -2.027 6.240 -19.639 1.00 41.02 H new ATOM 0 HB2 LYS A 32 -3.810 7.033 -21.960 1.00 14.22 H new ATOM 0 HB3 LYS A 32 -2.486 5.906 -22.177 1.00 14.22 H new ATOM 0 HG2 LYS A 32 -4.536 5.438 -20.007 1.00 2.32 H new ATOM 0 HG3 LYS A 32 -4.891 5.002 -21.666 1.00 2.32 H new ATOM 0 HD2 LYS A 32 -2.459 3.861 -21.491 1.00 65.34 H new ATOM 0 HD3 LYS A 32 -2.862 3.839 -19.786 1.00 65.34 H new ATOM 0 HE2 LYS A 32 -3.630 1.758 -20.691 1.00 72.13 H new ATOM 0 HE3 LYS A 32 -5.059 2.727 -20.389 1.00 72.13 H new ATOM 0 HZ1 LYS A 32 -4.859 1.527 -22.618 1.00 63.44 H new ATOM 0 HZ2 LYS A 32 -5.360 3.149 -22.642 1.00 63.44 H new ATOM 0 HZ3 LYS A 32 -3.761 2.748 -23.049 1.00 63.44 H new TER 459 LYS A 32