USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 292 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 5 MET CE :methyl -155:sc= -0.199 (180deg=-1.79) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00768 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.116 X(o=-0.12,f=-0.013) USER MOD Single : A 15 ASN : amide:sc= -0.751 X(o=-0.75,f=-1.2) USER MOD Single : A 16 HIS : no HD1:sc= -0.257 X(o=-0.26,f=-0.18) USER MOD Single : A 17 ASN : amide:sc= -0.171 K(o=-0.17,f=-3.2!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.161 X(o=-0.16,f=-0.48) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.268 K(o=-0.27,f=-4.7!) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N GLU A 3 5.042 -3.761 -4.998 1.00 43.42 N ATOM 35 CA GLU A 3 6.235 -3.773 -5.838 1.00 42.31 C ATOM 36 C GLU A 3 6.361 -5.099 -6.583 1.00 32.55 C ATOM 37 O GLU A 3 7.137 -5.972 -6.193 1.00 3.34 O ATOM 38 CB GLU A 3 7.485 -3.532 -4.989 1.00 44.03 C ATOM 39 CG GLU A 3 7.649 -2.088 -4.546 1.00 44.43 C ATOM 40 CD GLU A 3 8.115 -1.181 -5.669 1.00 14.00 C ATOM 41 OE1 GLU A 3 8.677 -1.700 -6.656 1.00 60.41 O ATOM 42 OE2 GLU A 3 7.917 0.047 -5.560 1.00 34.25 O1- ATOM 0 HA GLU A 3 6.142 -2.971 -6.571 1.00 42.31 H new ATOM 0 HB2 GLU A 3 7.444 -4.172 -4.107 1.00 44.03 H new ATOM 0 HB3 GLU A 3 8.365 -3.831 -5.559 1.00 44.03 H new ATOM 0 HG2 GLU A 3 6.699 -1.721 -4.158 1.00 44.43 H new ATOM 0 HG3 GLU A 3 8.366 -2.043 -3.726 1.00 44.43 H new ATOM 49 N CYS A 4 5.593 -5.242 -7.658 1.00 44.43 N ATOM 50 CA CYS A 4 5.617 -6.461 -8.459 1.00 43.44 C ATOM 51 C CYS A 4 6.175 -6.184 -9.852 1.00 13.12 C ATOM 52 O CYS A 4 6.538 -5.053 -10.174 1.00 11.42 O ATOM 53 CB CYS A 4 4.211 -7.052 -8.568 1.00 71.32 C ATOM 54 SG CYS A 4 3.023 -5.987 -9.448 1.00 14.43 S ATOM 0 H CYS A 4 4.946 -4.529 -7.995 1.00 44.43 H new ATOM 0 HA CYS A 4 6.268 -7.181 -7.962 1.00 43.44 H new ATOM 0 HB2 CYS A 4 4.271 -8.012 -9.080 1.00 71.32 H new ATOM 0 HB3 CYS A 4 3.832 -7.249 -7.565 1.00 71.32 H new ATOM 59 N MET A 5 6.239 -7.225 -10.675 1.00 53.43 N ATOM 60 CA MET A 5 6.750 -7.095 -12.035 1.00 64.25 C ATOM 61 C MET A 5 5.650 -7.364 -13.057 1.00 74.04 C ATOM 62 O MET A 5 4.619 -7.953 -12.735 1.00 44.04 O ATOM 63 CB MET A 5 7.917 -8.058 -12.258 1.00 61.24 C ATOM 64 CG MET A 5 8.922 -8.071 -11.117 1.00 34.21 C ATOM 65 SD MET A 5 10.301 -9.192 -11.420 1.00 40.45 S ATOM 66 CE MET A 5 9.497 -10.780 -11.221 1.00 11.32 C ATOM 0 H MET A 5 5.943 -8.168 -10.424 1.00 53.43 H new ATOM 0 HA MET A 5 7.102 -6.072 -12.168 1.00 64.25 H new ATOM 0 HB2 MET A 5 7.524 -9.065 -12.397 1.00 61.24 H new ATOM 0 HB3 MET A 5 8.430 -7.786 -13.180 1.00 61.24 H new ATOM 0 HG2 MET A 5 9.306 -7.062 -10.964 1.00 34.21 H new ATOM 0 HG3 MET A 5 8.417 -8.363 -10.196 1.00 34.21 H new ATOM 0 HE1 MET A 5 10.236 -11.529 -10.936 1.00 11.32 H new ATOM 0 HE2 MET A 5 8.736 -10.708 -10.444 1.00 11.32 H new ATOM 0 HE3 MET A 5 9.029 -11.071 -12.161 1.00 11.32 H new ATOM 76 N THR A 6 5.877 -6.927 -14.292 1.00 41.24 N ATOM 77 CA THR A 6 4.905 -7.118 -15.361 1.00 50.54 C ATOM 78 C THR A 6 5.135 -8.442 -16.082 1.00 3.51 C ATOM 79 O THR A 6 6.070 -9.177 -15.766 1.00 45.04 O ATOM 80 CB THR A 6 4.965 -5.971 -16.387 1.00 32.04 C ATOM 81 OG1 THR A 6 6.328 -5.675 -16.712 1.00 72.12 O ATOM 82 CG2 THR A 6 4.285 -4.723 -15.844 1.00 74.52 C ATOM 0 H THR A 6 6.726 -6.438 -14.576 1.00 41.24 H new ATOM 0 HA THR A 6 3.920 -7.127 -14.895 1.00 50.54 H new ATOM 0 HB THR A 6 4.439 -6.290 -17.287 1.00 32.04 H new ATOM 0 HG1 THR A 6 6.357 -4.946 -17.366 1.00 72.12 H new ATOM 0 HG21 THR A 6 4.340 -3.927 -16.586 1.00 74.52 H new ATOM 0 HG22 THR A 6 3.240 -4.944 -15.625 1.00 74.52 H new ATOM 0 HG23 THR A 6 4.787 -4.403 -14.931 1.00 74.52 H new ATOM 90 N ASP A 7 4.277 -8.739 -17.051 1.00 50.52 N ATOM 91 CA ASP A 7 4.387 -9.974 -17.818 1.00 45.45 C ATOM 92 C ASP A 7 5.616 -9.944 -18.722 1.00 74.12 C ATOM 93 O ASP A 7 6.050 -8.880 -19.161 1.00 42.33 O ATOM 94 CB ASP A 7 3.127 -10.193 -18.656 1.00 52.12 C ATOM 95 CG ASP A 7 1.868 -9.757 -17.933 1.00 45.04 C ATOM 96 OD1 ASP A 7 1.698 -10.135 -16.756 1.00 31.12 O ATOM 97 OD2 ASP A 7 1.052 -9.037 -18.546 1.00 72.44 O1- ATOM 0 H ASP A 7 3.497 -8.141 -17.324 1.00 50.52 H new ATOM 0 HA ASP A 7 4.495 -10.801 -17.116 1.00 45.45 H new ATOM 0 HB2 ASP A 7 3.215 -9.640 -19.591 1.00 52.12 H new ATOM 0 HB3 ASP A 7 3.046 -11.248 -18.916 1.00 52.12 H new ATOM 102 N GLY A 8 6.171 -11.120 -18.997 1.00 25.13 N ATOM 103 CA GLY A 8 7.345 -11.206 -19.846 1.00 32.31 C ATOM 104 C GLY A 8 8.614 -11.462 -19.057 1.00 51.44 C ATOM 105 O GLY A 8 9.619 -11.910 -19.611 1.00 71.21 O ATOM 0 H GLY A 8 5.829 -12.015 -18.647 1.00 25.13 H new ATOM 0 HA2 GLY A 8 7.206 -12.006 -20.573 1.00 32.31 H new ATOM 0 HA3 GLY A 8 7.451 -10.278 -20.408 1.00 32.31 H new ATOM 109 N THR A 9 8.571 -11.175 -17.760 1.00 2.55 N ATOM 110 CA THR A 9 9.727 -11.373 -16.894 1.00 54.50 C ATOM 111 C THR A 9 9.810 -12.817 -16.411 1.00 5.11 C ATOM 112 O THR A 9 8.890 -13.322 -15.769 1.00 64.31 O ATOM 113 CB THR A 9 9.680 -10.438 -15.672 1.00 71.32 C ATOM 114 OG1 THR A 9 9.648 -9.072 -16.101 1.00 70.11 O ATOM 115 CG2 THR A 9 10.886 -10.663 -14.772 1.00 54.00 C ATOM 0 H THR A 9 7.748 -10.804 -17.286 1.00 2.55 H new ATOM 0 HA THR A 9 10.611 -11.139 -17.488 1.00 54.50 H new ATOM 0 HB THR A 9 8.776 -10.662 -15.106 1.00 71.32 H new ATOM 0 HG1 THR A 9 9.616 -8.484 -15.318 1.00 70.11 H new ATOM 0 HG21 THR A 9 10.831 -9.991 -13.915 1.00 54.00 H new ATOM 0 HG22 THR A 9 10.892 -11.696 -14.424 1.00 54.00 H new ATOM 0 HG23 THR A 9 11.800 -10.463 -15.332 1.00 54.00 H new ATOM 123 N VAL A 10 10.920 -13.477 -16.726 1.00 35.44 N ATOM 124 CA VAL A 10 11.125 -14.864 -16.323 1.00 45.31 C ATOM 125 C VAL A 10 10.898 -15.040 -14.825 1.00 44.22 C ATOM 126 O VAL A 10 11.593 -14.440 -14.006 1.00 62.21 O ATOM 127 CB VAL A 10 12.544 -15.347 -16.675 1.00 72.13 C ATOM 128 CG1 VAL A 10 12.751 -16.782 -16.213 1.00 62.50 C ATOM 129 CG2 VAL A 10 12.795 -15.218 -18.170 1.00 51.34 C ATOM 0 H VAL A 10 11.691 -13.074 -17.259 1.00 35.44 H new ATOM 0 HA VAL A 10 10.398 -15.464 -16.871 1.00 45.31 H new ATOM 0 HB VAL A 10 13.263 -14.716 -16.153 1.00 72.13 H new ATOM 0 HG11 VAL A 10 13.760 -17.105 -16.471 1.00 62.50 H new ATOM 0 HG12 VAL A 10 12.616 -16.839 -15.133 1.00 62.50 H new ATOM 0 HG13 VAL A 10 12.026 -17.431 -16.704 1.00 62.50 H new ATOM 0 HG21 VAL A 10 13.803 -15.564 -18.401 1.00 51.34 H new ATOM 0 HG22 VAL A 10 12.070 -15.823 -18.714 1.00 51.34 H new ATOM 0 HG23 VAL A 10 12.692 -14.174 -18.467 1.00 51.34 H new ATOM 139 N CYS A 11 9.919 -15.867 -14.475 1.00 12.15 N ATOM 140 CA CYS A 11 9.598 -16.124 -13.076 1.00 30.32 C ATOM 141 C CYS A 11 9.659 -17.617 -12.769 1.00 10.33 C ATOM 142 O CYS A 11 9.492 -18.451 -13.658 1.00 15.02 O ATOM 143 CB CYS A 11 8.208 -15.579 -12.741 1.00 15.03 C ATOM 144 SG CYS A 11 6.839 -16.541 -13.463 1.00 63.14 S ATOM 0 H CYS A 11 9.334 -16.371 -15.141 1.00 12.15 H new ATOM 0 HA CYS A 11 10.339 -15.614 -12.460 1.00 30.32 H new ATOM 0 HB2 CYS A 11 8.090 -15.556 -11.658 1.00 15.03 H new ATOM 0 HB3 CYS A 11 8.139 -14.549 -13.091 1.00 15.03 H new ATOM 149 N TYR A 12 9.898 -17.945 -11.504 1.00 44.13 N ATOM 150 CA TYR A 12 9.984 -19.338 -11.079 1.00 0.11 C ATOM 151 C TYR A 12 9.236 -19.554 -9.767 1.00 74.21 C ATOM 152 O TYR A 12 9.292 -18.720 -8.863 1.00 1.51 O ATOM 153 CB TYR A 12 11.446 -19.756 -10.920 1.00 24.32 C ATOM 154 CG TYR A 12 12.023 -20.421 -12.149 1.00 0.02 C ATOM 155 CD1 TYR A 12 12.630 -19.671 -13.149 1.00 53.52 C ATOM 156 CD2 TYR A 12 11.963 -21.800 -12.310 1.00 65.24 C ATOM 157 CE1 TYR A 12 13.158 -20.275 -14.274 1.00 2.34 C ATOM 158 CE2 TYR A 12 12.490 -22.412 -13.431 1.00 72.31 C ATOM 159 CZ TYR A 12 13.085 -21.645 -14.410 1.00 4.11 C ATOM 160 OH TYR A 12 13.611 -22.250 -15.528 1.00 13.10 O ATOM 0 H TYR A 12 10.036 -17.266 -10.755 1.00 44.13 H new ATOM 0 HA TYR A 12 9.519 -19.955 -11.848 1.00 0.11 H new ATOM 0 HB2 TYR A 12 12.043 -18.876 -10.680 1.00 24.32 H new ATOM 0 HB3 TYR A 12 11.530 -20.439 -10.075 1.00 24.32 H new ATOM 0 HD1 TYR A 12 12.690 -18.598 -13.045 1.00 53.52 H new ATOM 0 HD2 TYR A 12 11.496 -22.404 -11.546 1.00 65.24 H new ATOM 0 HE1 TYR A 12 13.625 -19.677 -15.043 1.00 2.34 H new ATOM 0 HE2 TYR A 12 12.436 -23.485 -13.540 1.00 72.31 H new ATOM 0 HH TYR A 12 13.479 -23.219 -15.468 1.00 13.10 H new ATOM 170 N ILE A 13 8.535 -20.679 -9.672 1.00 52.31 N ATOM 171 CA ILE A 13 7.776 -21.007 -8.471 1.00 74.23 C ATOM 172 C ILE A 13 8.687 -21.084 -7.250 1.00 32.24 C ATOM 173 O ILE A 13 8.238 -20.914 -6.116 1.00 73.10 O ATOM 174 CB ILE A 13 7.028 -22.344 -8.625 1.00 40.51 C ATOM 175 CG1 ILE A 13 6.204 -22.347 -9.914 1.00 14.55 C ATOM 176 CG2 ILE A 13 6.136 -22.593 -7.419 1.00 73.53 C ATOM 177 CD1 ILE A 13 5.207 -21.213 -9.997 1.00 42.45 C ATOM 0 H ILE A 13 8.477 -21.379 -10.412 1.00 52.31 H new ATOM 0 HA ILE A 13 7.048 -20.208 -8.329 1.00 74.23 H new ATOM 0 HB ILE A 13 7.761 -23.149 -8.683 1.00 40.51 H new ATOM 0 HG12 ILE A 13 6.880 -22.289 -10.767 1.00 14.55 H new ATOM 0 HG13 ILE A 13 5.671 -23.295 -9.993 1.00 14.55 H new ATOM 0 HG21 ILE A 13 5.614 -23.542 -7.542 1.00 73.53 H new ATOM 0 HG22 ILE A 13 6.746 -22.629 -6.516 1.00 73.53 H new ATOM 0 HG23 ILE A 13 5.408 -21.787 -7.332 1.00 73.53 H new ATOM 0 HD11 ILE A 13 4.659 -21.278 -10.937 1.00 42.45 H new ATOM 0 HD12 ILE A 13 4.508 -21.282 -9.164 1.00 42.45 H new ATOM 0 HD13 ILE A 13 5.735 -20.260 -9.950 1.00 42.45 H new ATOM 189 N HIS A 14 9.970 -21.340 -7.490 1.00 72.23 N ATOM 190 CA HIS A 14 10.945 -21.438 -6.409 1.00 63.03 C ATOM 191 C HIS A 14 11.865 -20.222 -6.397 1.00 52.10 C ATOM 192 O HIS A 14 13.034 -20.318 -6.027 1.00 74.11 O ATOM 193 CB HIS A 14 11.771 -22.716 -6.555 1.00 43.14 C ATOM 194 CG HIS A 14 12.270 -23.257 -5.251 1.00 25.13 C ATOM 195 ND1 HIS A 14 13.539 -23.773 -5.086 1.00 72.34 N ATOM 196 CD2 HIS A 14 11.665 -23.361 -4.045 1.00 61.22 C ATOM 197 CE1 HIS A 14 13.690 -24.172 -3.835 1.00 25.35 C ATOM 198 NE2 HIS A 14 12.568 -23.932 -3.182 1.00 60.40 N ATOM 0 H HIS A 14 10.358 -21.483 -8.422 1.00 72.23 H new ATOM 0 HA HIS A 14 10.403 -21.471 -5.464 1.00 63.03 H new ATOM 0 HB2 HIS A 14 11.165 -23.477 -7.047 1.00 43.14 H new ATOM 0 HB3 HIS A 14 12.622 -22.517 -7.206 1.00 43.14 H new ATOM 0 HD2 HIS A 14 10.658 -23.052 -3.805 1.00 61.22 H new ATOM 0 HE1 HIS A 14 14.580 -24.619 -3.418 1.00 25.35 H new ATOM 0 HE2 HIS A 14 12.399 -24.137 -2.197 1.00 60.40 H new ATOM 206 N ASN A 15 11.328 -19.076 -6.805 1.00 40.24 N ATOM 207 CA ASN A 15 12.101 -17.840 -6.842 1.00 62.35 C ATOM 208 C ASN A 15 11.649 -16.882 -5.743 1.00 0.52 C ATOM 209 O ASN A 15 12.350 -15.925 -5.412 1.00 14.32 O ATOM 210 CB ASN A 15 11.964 -17.168 -8.209 1.00 12.34 C ATOM 211 CG ASN A 15 12.886 -15.974 -8.362 1.00 21.33 C ATOM 212 OD1 ASN A 15 13.958 -15.922 -7.758 1.00 12.12 O ATOM 213 ND2 ASN A 15 12.475 -15.007 -9.175 1.00 4.23 N ATOM 0 H ASN A 15 10.361 -18.978 -7.114 1.00 40.24 H new ATOM 0 HA ASN A 15 13.148 -18.091 -6.672 1.00 62.35 H new ATOM 0 HB2 ASN A 15 12.183 -17.895 -8.991 1.00 12.34 H new ATOM 0 HB3 ASN A 15 10.932 -16.847 -8.351 1.00 12.34 H new ATOM 0 HD21 ASN A 15 13.055 -14.180 -9.319 1.00 4.23 H new ATOM 0 HD22 ASN A 15 11.579 -15.091 -9.656 1.00 4.23 H new ATOM 220 N HIS A 16 10.473 -17.146 -5.182 1.00 21.53 N ATOM 221 CA HIS A 16 9.928 -16.308 -4.121 1.00 5.04 C ATOM 222 C HIS A 16 9.651 -14.897 -4.629 1.00 15.21 C ATOM 223 O HIS A 16 9.648 -13.939 -3.858 1.00 64.14 O ATOM 224 CB HIS A 16 10.892 -16.257 -2.936 1.00 42.54 C ATOM 225 CG HIS A 16 10.254 -15.792 -1.663 1.00 41.41 C ATOM 226 ND1 HIS A 16 10.977 -15.435 -0.545 1.00 35.22 N ATOM 227 CD2 HIS A 16 8.952 -15.626 -1.336 1.00 2.23 C ATOM 228 CE1 HIS A 16 10.148 -15.070 0.416 1.00 40.44 C ATOM 229 NE2 HIS A 16 8.912 -15.176 -0.038 1.00 23.44 N ATOM 0 H HIS A 16 9.880 -17.933 -5.445 1.00 21.53 H new ATOM 0 HA HIS A 16 8.986 -16.747 -3.794 1.00 5.04 H new ATOM 0 HB2 HIS A 16 11.315 -17.249 -2.779 1.00 42.54 H new ATOM 0 HB3 HIS A 16 11.721 -15.593 -3.181 1.00 42.54 H new ATOM 0 HD2 HIS A 16 8.102 -15.812 -1.976 1.00 2.23 H new ATOM 0 HE1 HIS A 16 10.432 -14.741 1.405 1.00 40.44 H new ATOM 0 HE2 HIS A 16 8.066 -14.959 0.489 1.00 23.44 H new ATOM 237 N ASN A 17 9.420 -14.778 -5.933 1.00 3.14 N ATOM 238 CA ASN A 17 9.144 -13.484 -6.545 1.00 11.04 C ATOM 239 C ASN A 17 7.652 -13.166 -6.498 1.00 52.30 C ATOM 240 O ASN A 17 6.814 -14.065 -6.560 1.00 63.50 O ATOM 241 CB ASN A 17 9.635 -13.467 -7.995 1.00 51.01 C ATOM 242 CG ASN A 17 8.765 -14.306 -8.909 1.00 34.15 C ATOM 243 OD1 ASN A 17 8.967 -15.513 -9.042 1.00 54.24 O ATOM 244 ND2 ASN A 17 7.788 -13.669 -9.545 1.00 35.03 N ATOM 0 H ASN A 17 9.419 -15.562 -6.585 1.00 3.14 H new ATOM 0 HA ASN A 17 9.678 -12.721 -5.978 1.00 11.04 H new ATOM 0 HB2 ASN A 17 9.653 -12.439 -8.358 1.00 51.01 H new ATOM 0 HB3 ASN A 17 10.660 -13.837 -8.033 1.00 51.01 H new ATOM 0 HD21 ASN A 17 7.169 -14.182 -10.173 1.00 35.03 H new ATOM 0 HD22 ASN A 17 7.657 -12.667 -9.405 1.00 35.03 H new ATOM 251 N ASP A 18 7.330 -11.882 -6.388 1.00 51.43 N ATOM 252 CA ASP A 18 5.940 -11.445 -6.334 1.00 64.53 C ATOM 253 C ASP A 18 5.544 -10.732 -7.623 1.00 73.24 C ATOM 254 O ASP A 18 5.970 -9.605 -7.877 1.00 50.11 O ATOM 255 CB ASP A 18 5.720 -10.520 -5.136 1.00 73.32 C ATOM 256 CG ASP A 18 5.465 -11.285 -3.852 1.00 14.45 C ATOM 257 OD1 ASP A 18 4.287 -11.577 -3.560 1.00 20.34 O1- ATOM 258 OD2 ASP A 18 6.444 -11.593 -3.141 1.00 55.02 O ATOM 0 H ASP A 18 8.012 -11.126 -6.334 1.00 51.43 H new ATOM 0 HA ASP A 18 5.311 -12.328 -6.221 1.00 64.53 H new ATOM 0 HB2 ASP A 18 6.595 -9.882 -5.008 1.00 73.32 H new ATOM 0 HB3 ASP A 18 4.874 -9.863 -5.338 1.00 73.32 H new ATOM 263 N CYS A 19 4.727 -11.396 -8.434 1.00 75.22 N ATOM 264 CA CYS A 19 4.275 -10.827 -9.697 1.00 73.43 C ATOM 265 C CYS A 19 2.773 -10.551 -9.663 1.00 20.43 C ATOM 266 O CYS A 19 1.986 -11.394 -9.231 1.00 74.30 O ATOM 267 CB CYS A 19 4.604 -11.773 -10.854 1.00 30.41 C ATOM 268 SG CYS A 19 6.189 -11.416 -11.678 1.00 52.10 S ATOM 0 H CYS A 19 4.365 -12.329 -8.238 1.00 75.22 H new ATOM 0 HA CYS A 19 4.798 -9.883 -9.849 1.00 73.43 H new ATOM 0 HB2 CYS A 19 4.624 -12.796 -10.478 1.00 30.41 H new ATOM 0 HB3 CYS A 19 3.803 -11.720 -11.592 1.00 30.41 H new ATOM 273 N CYS A 20 2.385 -9.366 -10.121 1.00 50.11 N ATOM 274 CA CYS A 20 0.981 -8.977 -10.143 1.00 31.34 C ATOM 275 C CYS A 20 0.141 -10.017 -10.881 1.00 20.44 C ATOM 276 O CYS A 20 -1.055 -10.158 -10.626 1.00 3.33 O ATOM 277 CB CYS A 20 0.819 -7.610 -10.809 1.00 2.50 C ATOM 278 SG CYS A 20 0.998 -6.201 -9.667 1.00 3.24 S ATOM 0 H CYS A 20 3.024 -8.658 -10.482 1.00 50.11 H new ATOM 0 HA CYS A 20 0.630 -8.915 -9.113 1.00 31.34 H new ATOM 0 HB2 CYS A 20 1.558 -7.515 -11.605 1.00 2.50 H new ATOM 0 HB3 CYS A 20 -0.163 -7.561 -11.279 1.00 2.50 H new ATOM 283 N GLY A 21 0.775 -10.741 -11.797 1.00 4.05 N ATOM 284 CA GLY A 21 0.072 -11.758 -12.556 1.00 14.51 C ATOM 285 C GLY A 21 0.470 -13.163 -12.151 1.00 60.30 C ATOM 286 O GLY A 21 1.365 -13.349 -11.327 1.00 2.41 O ATOM 0 H GLY A 21 1.764 -10.641 -12.027 1.00 4.05 H new ATOM 0 HA2 GLY A 21 -1.002 -11.634 -12.416 1.00 14.51 H new ATOM 0 HA3 GLY A 21 0.274 -11.619 -13.618 1.00 14.51 H new ATOM 290 N SER A 22 -0.197 -14.156 -12.731 1.00 34.21 N ATOM 291 CA SER A 22 0.088 -15.552 -12.422 1.00 13.24 C ATOM 292 C SER A 22 1.032 -16.155 -13.457 1.00 33.30 C ATOM 293 O SER A 22 0.970 -15.823 -14.642 1.00 11.40 O ATOM 294 CB SER A 22 -1.209 -16.360 -12.368 1.00 62.32 C ATOM 295 OG SER A 22 -1.606 -16.598 -11.028 1.00 63.51 O ATOM 0 H SER A 22 -0.939 -14.019 -13.418 1.00 34.21 H new ATOM 0 HA SER A 22 0.573 -15.590 -11.446 1.00 13.24 H new ATOM 0 HB2 SER A 22 -1.998 -15.823 -12.894 1.00 62.32 H new ATOM 0 HB3 SER A 22 -1.071 -17.310 -12.884 1.00 62.32 H new ATOM 0 HG SER A 22 -2.439 -17.115 -11.020 1.00 63.51 H new ATOM 301 N CYS A 23 1.909 -17.046 -13.003 1.00 2.02 N ATOM 302 CA CYS A 23 2.867 -17.696 -13.887 1.00 53.42 C ATOM 303 C CYS A 23 2.164 -18.668 -14.831 1.00 53.25 C ATOM 304 O CYS A 23 1.399 -19.529 -14.396 1.00 73.54 O ATOM 305 CB CYS A 23 3.925 -18.440 -13.068 1.00 75.30 C ATOM 306 SG CYS A 23 5.305 -17.390 -12.507 1.00 34.41 S ATOM 0 H CYS A 23 1.975 -17.334 -12.027 1.00 2.02 H new ATOM 0 HA CYS A 23 3.354 -16.925 -14.484 1.00 53.42 H new ATOM 0 HB2 CYS A 23 3.446 -18.888 -12.197 1.00 75.30 H new ATOM 0 HB3 CYS A 23 4.325 -19.257 -13.668 1.00 75.30 H new ATOM 311 N LEU A 24 2.430 -18.523 -16.125 1.00 23.14 N ATOM 312 CA LEU A 24 1.823 -19.387 -17.131 1.00 53.44 C ATOM 313 C LEU A 24 2.891 -20.159 -17.900 1.00 2.44 C ATOM 314 O LEU A 24 3.643 -19.584 -18.687 1.00 53.31 O ATOM 315 CB LEU A 24 0.979 -18.558 -18.102 1.00 12.13 C ATOM 316 CG LEU A 24 -0.347 -18.028 -17.553 1.00 65.41 C ATOM 317 CD1 LEU A 24 -1.049 -17.170 -18.593 1.00 34.43 C ATOM 318 CD2 LEU A 24 -1.241 -19.178 -17.114 1.00 1.12 C ATOM 0 H LEU A 24 3.061 -17.816 -16.501 1.00 23.14 H new ATOM 0 HA LEU A 24 1.179 -20.103 -16.620 1.00 53.44 H new ATOM 0 HB2 LEU A 24 1.575 -17.710 -18.438 1.00 12.13 H new ATOM 0 HB3 LEU A 24 0.768 -19.167 -18.981 1.00 12.13 H new ATOM 0 HG LEU A 24 -0.136 -17.407 -16.682 1.00 65.41 H new ATOM 0 HD11 LEU A 24 -1.990 -16.802 -18.185 1.00 34.43 H new ATOM 0 HD12 LEU A 24 -0.413 -16.325 -18.857 1.00 34.43 H new ATOM 0 HD13 LEU A 24 -1.248 -17.767 -19.483 1.00 34.43 H new ATOM 0 HD21 LEU A 24 -2.180 -18.782 -16.726 1.00 1.12 H new ATOM 0 HD22 LEU A 24 -1.445 -19.826 -17.966 1.00 1.12 H new ATOM 0 HD23 LEU A 24 -0.740 -19.751 -16.334 1.00 1.12 H new ATOM 330 N CYS A 25 2.950 -21.466 -17.669 1.00 10.23 N ATOM 331 CA CYS A 25 3.924 -22.319 -18.341 1.00 73.45 C ATOM 332 C CYS A 25 3.433 -22.715 -19.730 1.00 14.21 C ATOM 333 O CYS A 25 2.309 -23.192 -19.890 1.00 1.11 O ATOM 334 CB CYS A 25 4.194 -23.573 -17.507 1.00 10.14 C ATOM 335 SG CYS A 25 4.560 -23.236 -15.754 1.00 23.30 S ATOM 0 H CYS A 25 2.335 -21.958 -17.021 1.00 10.23 H new ATOM 0 HA CYS A 25 4.851 -21.755 -18.450 1.00 73.45 H new ATOM 0 HB2 CYS A 25 3.326 -24.229 -17.566 1.00 10.14 H new ATOM 0 HB3 CYS A 25 5.033 -24.114 -17.945 1.00 10.14 H new ATOM 340 N SER A 26 4.283 -22.513 -20.731 1.00 61.13 N ATOM 341 CA SER A 26 3.935 -22.846 -22.108 1.00 53.35 C ATOM 342 C SER A 26 4.163 -24.329 -22.384 1.00 42.00 C ATOM 343 O SER A 26 5.253 -24.852 -22.158 1.00 34.25 O ATOM 344 CB SER A 26 4.759 -22.001 -23.083 1.00 42.23 C ATOM 345 OG SER A 26 4.040 -21.754 -24.278 1.00 32.23 O ATOM 0 H SER A 26 5.217 -22.121 -20.615 1.00 61.13 H new ATOM 0 HA SER A 26 2.877 -22.627 -22.252 1.00 53.35 H new ATOM 0 HB2 SER A 26 5.025 -21.054 -22.613 1.00 42.23 H new ATOM 0 HB3 SER A 26 5.692 -22.515 -23.316 1.00 42.23 H new ATOM 0 HG SER A 26 4.587 -21.211 -24.883 1.00 32.23 H new ATOM 351 N ASN A 27 3.125 -24.999 -22.873 1.00 31.55 N ATOM 352 CA ASN A 27 3.212 -26.423 -23.179 1.00 65.22 C ATOM 353 C ASN A 27 3.110 -26.663 -24.681 1.00 62.51 C ATOM 354 O ASN A 27 2.657 -27.719 -25.122 1.00 34.41 O ATOM 355 CB ASN A 27 2.105 -27.189 -22.452 1.00 75.12 C ATOM 356 CG ASN A 27 2.411 -28.670 -22.331 1.00 35.42 C ATOM 357 OD1 ASN A 27 3.516 -29.059 -21.956 1.00 52.13 O ATOM 358 ND2 ASN A 27 1.428 -29.504 -22.652 1.00 23.40 N ATOM 0 H ASN A 27 2.215 -24.580 -23.066 1.00 31.55 H new ATOM 0 HA ASN A 27 4.181 -26.785 -22.837 1.00 65.22 H new ATOM 0 HB2 ASN A 27 1.968 -26.766 -21.457 1.00 75.12 H new ATOM 0 HB3 ASN A 27 1.164 -27.057 -22.987 1.00 75.12 H new ATOM 0 HD21 ASN A 27 1.574 -30.512 -22.592 1.00 23.40 H new ATOM 0 HD22 ASN A 27 0.527 -29.137 -22.958 1.00 23.40 H new ATOM 365 N GLY A 28 3.534 -25.675 -25.464 1.00 2.33 N ATOM 366 CA GLY A 28 3.483 -25.799 -26.909 1.00 41.52 C ATOM 367 C GLY A 28 4.177 -27.050 -27.408 1.00 61.33 C ATOM 368 O GLY A 28 4.768 -27.808 -26.639 1.00 15.32 O ATOM 0 H GLY A 28 3.912 -24.791 -25.123 1.00 2.33 H new ATOM 0 HA2 GLY A 28 2.442 -25.811 -27.233 1.00 41.52 H new ATOM 0 HA3 GLY A 28 3.948 -24.924 -27.362 1.00 41.52 H new ATOM 372 N PRO A 29 4.110 -27.282 -28.728 1.00 41.02 N ATOM 373 CA PRO A 29 4.730 -28.451 -29.359 1.00 51.22 C ATOM 374 C PRO A 29 6.254 -28.372 -29.352 1.00 63.10 C ATOM 375 O PRO A 29 6.831 -27.316 -29.606 1.00 3.53 O ATOM 376 CB PRO A 29 4.200 -28.402 -30.795 1.00 54.41 C ATOM 377 CG PRO A 29 3.877 -26.967 -31.030 1.00 21.41 C ATOM 378 CD PRO A 29 3.423 -26.421 -29.705 1.00 14.13 C ATOM 0 HA PRO A 29 4.489 -29.374 -28.832 1.00 51.22 H new ATOM 0 HB2 PRO A 29 4.945 -28.762 -31.505 1.00 54.41 H new ATOM 0 HB3 PRO A 29 3.318 -29.031 -30.913 1.00 54.41 H new ATOM 0 HG2 PRO A 29 4.749 -26.426 -31.397 1.00 21.41 H new ATOM 0 HG3 PRO A 29 3.096 -26.861 -31.783 1.00 21.41 H new ATOM 0 HD2 PRO A 29 3.702 -25.374 -29.585 1.00 14.13 H new ATOM 0 HD3 PRO A 29 2.340 -26.476 -29.597 1.00 14.13 H new ATOM 386 N ILE A 30 6.898 -29.498 -29.059 1.00 1.03 N ATOM 387 CA ILE A 30 8.353 -29.557 -29.020 1.00 72.23 C ATOM 388 C ILE A 30 8.886 -30.619 -29.975 1.00 24.03 C ATOM 389 O ILE A 30 8.645 -31.811 -29.791 1.00 12.53 O ATOM 390 CB ILE A 30 8.867 -29.855 -27.600 1.00 62.41 C ATOM 391 CG1 ILE A 30 8.317 -28.826 -26.609 1.00 43.43 C ATOM 392 CG2 ILE A 30 10.388 -29.860 -27.577 1.00 74.31 C ATOM 393 CD1 ILE A 30 8.563 -29.192 -25.161 1.00 21.22 C ATOM 0 H ILE A 30 6.434 -30.381 -28.845 1.00 1.03 H new ATOM 0 HA ILE A 30 8.716 -28.577 -29.330 1.00 72.23 H new ATOM 0 HB ILE A 30 8.516 -30.843 -27.302 1.00 62.41 H new ATOM 0 HG12 ILE A 30 8.772 -27.857 -26.813 1.00 43.43 H new ATOM 0 HG13 ILE A 30 7.245 -28.715 -26.770 1.00 43.43 H new ATOM 0 HG21 ILE A 30 10.736 -30.072 -26.566 1.00 74.31 H new ATOM 0 HG22 ILE A 30 10.760 -30.627 -28.257 1.00 74.31 H new ATOM 0 HG23 ILE A 30 10.760 -28.885 -27.892 1.00 74.31 H new ATOM 0 HD11 ILE A 30 8.147 -28.419 -24.515 1.00 21.22 H new ATOM 0 HD12 ILE A 30 8.084 -30.146 -24.940 1.00 21.22 H new ATOM 0 HD13 ILE A 30 9.635 -29.275 -24.984 1.00 21.22 H new ATOM 405 N ALA A 31 9.613 -30.178 -30.997 1.00 23.24 N ATOM 406 CA ALA A 31 10.185 -31.091 -31.979 1.00 22.04 C ATOM 407 C ALA A 31 11.664 -31.336 -31.705 1.00 72.14 C ATOM 408 O ALA A 31 12.187 -32.416 -31.985 1.00 23.52 O ATOM 409 CB ALA A 31 9.990 -30.543 -33.385 1.00 20.13 C ATOM 0 H ALA A 31 9.820 -29.194 -31.166 1.00 23.24 H new ATOM 0 HA ALA A 31 9.665 -32.045 -31.897 1.00 22.04 H new ATOM 0 HB1 ALA A 31 10.422 -31.235 -34.108 1.00 20.13 H new ATOM 0 HB2 ALA A 31 8.925 -30.426 -33.586 1.00 20.13 H new ATOM 0 HB3 ALA A 31 10.483 -29.575 -33.470 1.00 20.13 H new ATOM 415 N ARG A 32 12.335 -30.329 -31.156 1.00 62.12 N ATOM 416 CA ARG A 32 13.756 -30.435 -30.846 1.00 71.31 C ATOM 417 C ARG A 32 14.037 -29.971 -29.420 1.00 42.31 C ATOM 418 O ARG A 32 14.572 -28.887 -29.188 1.00 65.23 O ATOM 419 CB ARG A 32 14.578 -29.607 -31.835 1.00 15.41 C ATOM 420 CG ARG A 32 14.147 -29.780 -33.283 1.00 13.51 C ATOM 421 CD ARG A 32 13.141 -28.717 -33.694 1.00 70.12 C ATOM 422 NE ARG A 32 13.771 -27.625 -34.431 1.00 12.22 N ATOM 423 CZ ARG A 32 14.283 -27.758 -35.650 1.00 14.15 C ATOM 424 NH1 ARG A 32 14.238 -28.932 -36.265 1.00 73.00 N1+ ATOM 425 NH2 ARG A 32 14.839 -26.718 -36.254 1.00 14.44 N ATOM 0 H ARG A 32 11.917 -29.430 -30.916 1.00 62.12 H new ATOM 0 HA ARG A 32 14.044 -31.483 -30.932 1.00 71.31 H new ATOM 0 HB2 ARG A 32 14.501 -28.554 -31.566 1.00 15.41 H new ATOM 0 HB3 ARG A 32 15.628 -29.884 -31.742 1.00 15.41 H new ATOM 0 HG2 ARG A 32 15.020 -29.727 -33.933 1.00 13.51 H new ATOM 0 HG3 ARG A 32 13.709 -30.769 -33.418 1.00 13.51 H new ATOM 0 HD2 ARG A 32 12.365 -29.171 -34.311 1.00 70.12 H new ATOM 0 HD3 ARG A 32 12.650 -28.319 -32.806 1.00 70.12 H new ATOM 0 HE ARG A 32 13.821 -26.709 -33.985 1.00 12.22 H new ATOM 0 HH11 ARG A 32 13.810 -29.734 -35.802 1.00 73.00 H new ATOM 0 HH12 ARG A 32 14.631 -29.033 -37.201 1.00 73.00 H new ATOM 0 HH21 ARG A 32 14.874 -25.814 -35.783 1.00 14.44 H new ATOM 0 HH22 ARG A 32 15.232 -26.822 -37.190 1.00 14.44 H new ATOM 439 N PRO A 33 13.670 -30.811 -28.441 1.00 32.23 N ATOM 440 CA PRO A 33 13.872 -30.508 -27.021 1.00 2.14 C ATOM 441 C PRO A 33 15.345 -30.539 -26.627 1.00 14.55 C ATOM 442 O PRO A 33 15.707 -30.156 -25.514 1.00 74.31 O ATOM 443 CB PRO A 33 13.105 -31.625 -26.307 1.00 35.14 C ATOM 444 CG PRO A 33 13.084 -32.751 -27.282 1.00 24.00 C ATOM 445 CD PRO A 33 13.027 -32.120 -28.645 1.00 4.22 C ATOM 0 HA PRO A 33 13.529 -29.506 -26.765 1.00 2.14 H new ATOM 0 HB2 PRO A 33 13.598 -31.914 -25.379 1.00 35.14 H new ATOM 0 HB3 PRO A 33 12.095 -31.308 -26.046 1.00 35.14 H new ATOM 0 HG2 PRO A 33 13.972 -33.374 -27.178 1.00 24.00 H new ATOM 0 HG3 PRO A 33 12.221 -33.396 -27.114 1.00 24.00 H new ATOM 0 HD2 PRO A 33 13.557 -32.717 -29.387 1.00 4.22 H new ATOM 0 HD3 PRO A 33 12.001 -32.013 -28.996 1.00 4.22 H new ATOM 453 N TRP A 34 16.189 -30.995 -27.545 1.00 33.05 N ATOM 454 CA TRP A 34 17.624 -31.074 -27.293 1.00 31.33 C ATOM 455 C TRP A 34 18.314 -29.765 -27.661 1.00 21.13 C ATOM 456 O TRP A 34 19.336 -29.408 -27.078 1.00 23.32 O ATOM 457 CB TRP A 34 18.238 -32.230 -28.084 1.00 2.20 C ATOM 458 CG TRP A 34 18.030 -33.567 -27.439 1.00 14.43 C ATOM 459 CD1 TRP A 34 16.902 -34.335 -27.490 1.00 52.20 C ATOM 460 CD2 TRP A 34 18.976 -34.293 -26.647 1.00 55.22 C ATOM 461 NE1 TRP A 34 17.090 -35.493 -26.776 1.00 22.22 N ATOM 462 CE2 TRP A 34 18.354 -35.492 -26.249 1.00 1.31 C ATOM 463 CE3 TRP A 34 20.288 -34.047 -26.234 1.00 20.21 C ATOM 464 CZ2 TRP A 34 19.000 -36.440 -25.461 1.00 51.34 C ATOM 465 CZ3 TRP A 34 20.929 -34.988 -25.451 1.00 41.34 C ATOM 466 CH2 TRP A 34 20.285 -36.173 -25.071 1.00 64.00 C ATOM 0 H TRP A 34 15.905 -31.316 -28.471 1.00 33.05 H new ATOM 0 HA TRP A 34 17.772 -31.253 -26.228 1.00 31.33 H new ATOM 0 HB2 TRP A 34 17.806 -32.246 -29.085 1.00 2.20 H new ATOM 0 HB3 TRP A 34 19.307 -32.053 -28.201 1.00 2.20 H new ATOM 0 HD1 TRP A 34 15.996 -34.071 -28.015 1.00 52.20 H new ATOM 0 HE1 TRP A 34 16.399 -36.234 -26.657 1.00 22.22 H new ATOM 0 HE3 TRP A 34 20.793 -33.137 -26.522 1.00 20.21 H new ATOM 0 HZ2 TRP A 34 18.505 -37.354 -25.168 1.00 51.34 H new ATOM 0 HZ3 TRP A 34 21.943 -34.807 -25.127 1.00 41.34 H new ATOM 0 HH2 TRP A 34 20.812 -36.890 -24.459 1.00 64.00 H new ATOM 477 N GLU A 35 17.748 -29.056 -28.633 1.00 40.34 N ATOM 478 CA GLU A 35 18.312 -27.787 -29.078 1.00 41.11 C ATOM 479 C GLU A 35 17.514 -26.612 -28.521 1.00 42.14 C ATOM 480 O GLU A 35 18.071 -25.559 -28.214 1.00 14.04 O ATOM 481 CB GLU A 35 18.336 -27.723 -30.607 1.00 52.12 C ATOM 482 CG GLU A 35 19.329 -28.683 -31.240 1.00 23.45 C ATOM 483 CD GLU A 35 18.812 -30.108 -31.291 1.00 60.13 C ATOM 484 OE1 GLU A 35 17.955 -30.398 -32.153 1.00 12.51 O ATOM 485 OE2 GLU A 35 19.262 -30.932 -30.469 1.00 13.23 O1- ATOM 0 H GLU A 35 16.901 -29.338 -29.126 1.00 40.34 H new ATOM 0 HA GLU A 35 19.333 -27.720 -28.703 1.00 41.11 H new ATOM 0 HB2 GLU A 35 17.338 -27.942 -30.987 1.00 52.12 H new ATOM 0 HB3 GLU A 35 18.579 -26.706 -30.916 1.00 52.12 H new ATOM 0 HG2 GLU A 35 19.559 -28.347 -32.251 1.00 23.45 H new ATOM 0 HG3 GLU A 35 20.262 -28.659 -30.676 1.00 23.45 H new ATOM 492 N MET A 36 16.204 -26.800 -28.395 1.00 33.20 N ATOM 493 CA MET A 36 15.329 -25.757 -27.875 1.00 3.31 C ATOM 494 C MET A 36 14.405 -26.310 -26.795 1.00 44.42 C ATOM 495 O MET A 36 13.386 -26.933 -27.097 1.00 13.52 O ATOM 496 CB MET A 36 14.500 -25.145 -29.007 1.00 25.43 C ATOM 497 CG MET A 36 15.341 -24.465 -30.076 1.00 51.42 C ATOM 498 SD MET A 36 15.856 -22.803 -29.602 1.00 3.53 S ATOM 499 CE MET A 36 15.659 -21.931 -31.154 1.00 51.10 C ATOM 0 H MET A 36 15.726 -27.665 -28.646 1.00 33.20 H new ATOM 0 HA MET A 36 15.954 -24.982 -27.432 1.00 3.31 H new ATOM 0 HB2 MET A 36 13.900 -25.928 -29.471 1.00 25.43 H new ATOM 0 HB3 MET A 36 13.805 -24.418 -28.586 1.00 25.43 H new ATOM 0 HG2 MET A 36 16.224 -25.071 -30.278 1.00 51.42 H new ATOM 0 HG3 MET A 36 14.771 -24.414 -31.003 1.00 51.42 H new ATOM 0 HE1 MET A 36 15.940 -20.886 -31.022 1.00 51.10 H new ATOM 0 HE2 MET A 36 16.298 -22.386 -31.911 1.00 51.10 H new ATOM 0 HE3 MET A 36 14.619 -21.990 -31.475 1.00 51.10 H new ATOM 509 N MET A 37 14.766 -26.079 -25.538 1.00 71.20 N ATOM 510 CA MET A 37 13.968 -26.554 -24.414 1.00 3.25 C ATOM 511 C MET A 37 12.830 -25.586 -24.107 1.00 23.34 C ATOM 512 O MET A 37 13.049 -24.512 -23.547 1.00 74.32 O ATOM 513 CB MET A 37 14.847 -26.734 -23.175 1.00 11.53 C ATOM 514 CG MET A 37 15.479 -28.113 -23.073 1.00 13.30 C ATOM 515 SD MET A 37 16.066 -28.486 -21.410 1.00 24.21 S ATOM 516 CE MET A 37 14.541 -28.985 -20.615 1.00 55.23 C ATOM 0 H MET A 37 15.606 -25.566 -25.272 1.00 71.20 H new ATOM 0 HA MET A 37 13.538 -27.517 -24.689 1.00 3.25 H new ATOM 0 HB2 MET A 37 15.636 -25.982 -23.187 1.00 11.53 H new ATOM 0 HB3 MET A 37 14.246 -26.552 -22.284 1.00 11.53 H new ATOM 0 HG2 MET A 37 14.750 -28.866 -23.374 1.00 13.30 H new ATOM 0 HG3 MET A 37 16.313 -28.179 -23.772 1.00 13.30 H new ATOM 0 HE1 MET A 37 14.741 -29.248 -19.576 1.00 55.23 H new ATOM 0 HE2 MET A 37 13.826 -28.163 -20.650 1.00 55.23 H new ATOM 0 HE3 MET A 37 14.126 -29.849 -21.134 1.00 55.23 H new ATOM 526 N VAL A 38 11.613 -25.972 -24.478 1.00 42.54 N ATOM 527 CA VAL A 38 10.440 -25.139 -24.241 1.00 13.22 C ATOM 528 C VAL A 38 9.753 -25.515 -22.934 1.00 44.13 C ATOM 529 O VAL A 38 8.654 -26.066 -22.933 1.00 72.31 O ATOM 530 CB VAL A 38 9.425 -25.258 -25.394 1.00 4.42 C ATOM 531 CG1 VAL A 38 8.306 -24.243 -25.226 1.00 2.14 C ATOM 532 CG2 VAL A 38 10.121 -25.080 -26.735 1.00 70.50 C ATOM 0 H VAL A 38 11.414 -26.857 -24.944 1.00 42.54 H new ATOM 0 HA VAL A 38 10.791 -24.109 -24.180 1.00 13.22 H new ATOM 0 HB VAL A 38 8.985 -26.255 -25.368 1.00 4.42 H new ATOM 0 HG11 VAL A 38 7.599 -24.342 -26.049 1.00 2.14 H new ATOM 0 HG12 VAL A 38 7.791 -24.422 -24.282 1.00 2.14 H new ATOM 0 HG13 VAL A 38 8.725 -23.237 -25.226 1.00 2.14 H new ATOM 0 HG21 VAL A 38 9.390 -25.167 -27.539 1.00 70.50 H new ATOM 0 HG22 VAL A 38 10.588 -24.096 -26.775 1.00 70.50 H new ATOM 0 HG23 VAL A 38 10.884 -25.849 -26.854 1.00 70.50 H new ATOM 542 N GLY A 39 10.411 -25.212 -21.818 1.00 31.04 N ATOM 543 CA GLY A 39 9.848 -25.524 -20.517 1.00 30.31 C ATOM 544 C GLY A 39 10.081 -24.421 -19.504 1.00 42.01 C ATOM 545 O GLY A 39 10.471 -24.685 -18.368 1.00 72.02 O ATOM 0 H GLY A 39 11.323 -24.756 -21.792 1.00 31.04 H new ATOM 0 HA2 GLY A 39 8.777 -25.698 -20.620 1.00 30.31 H new ATOM 0 HA3 GLY A 39 10.287 -26.451 -20.148 1.00 30.31 H new ATOM 549 N ASN A 40 9.844 -23.180 -19.917 1.00 11.25 N ATOM 550 CA ASN A 40 10.032 -22.032 -19.038 1.00 54.44 C ATOM 551 C ASN A 40 8.699 -21.358 -18.729 1.00 3.04 C ATOM 552 O ASN A 40 7.788 -21.350 -19.557 1.00 62.31 O ATOM 553 CB ASN A 40 10.990 -21.025 -19.678 1.00 63.10 C ATOM 554 CG ASN A 40 12.391 -21.581 -19.840 1.00 1.14 C ATOM 555 OD1 ASN A 40 12.572 -22.770 -20.107 1.00 71.25 O ATOM 556 ND2 ASN A 40 13.390 -20.722 -19.678 1.00 2.43 N ATOM 0 H ASN A 40 9.521 -22.944 -20.855 1.00 11.25 H new ATOM 0 HA ASN A 40 10.463 -22.389 -18.103 1.00 54.44 H new ATOM 0 HB2 ASN A 40 10.604 -20.730 -20.654 1.00 63.10 H new ATOM 0 HB3 ASN A 40 11.028 -20.124 -19.065 1.00 63.10 H new ATOM 0 HD21 ASN A 40 14.355 -21.038 -19.774 1.00 2.43 H new ATOM 0 HD22 ASN A 40 13.193 -19.746 -19.457 1.00 2.43 H new ATOM 563 N CYS A 41 8.592 -20.793 -17.531 1.00 51.42 N ATOM 564 CA CYS A 41 7.370 -20.116 -17.111 1.00 20.30 C ATOM 565 C CYS A 41 7.645 -18.650 -16.787 1.00 31.30 C ATOM 566 O CYS A 41 8.616 -18.327 -16.103 1.00 40.32 O ATOM 567 CB CYS A 41 6.768 -20.815 -15.892 1.00 0.44 C ATOM 568 SG CYS A 41 6.558 -22.614 -16.094 1.00 55.12 S ATOM 0 H CYS A 41 9.336 -20.790 -16.834 1.00 51.42 H new ATOM 0 HA CYS A 41 6.658 -20.161 -17.935 1.00 20.30 H new ATOM 0 HB2 CYS A 41 7.406 -20.629 -15.028 1.00 0.44 H new ATOM 0 HB3 CYS A 41 5.798 -20.369 -15.673 1.00 0.44 H new ATOM 573 N MET A 42 6.783 -17.769 -17.283 1.00 53.30 N ATOM 574 CA MET A 42 6.932 -16.338 -17.045 1.00 21.52 C ATOM 575 C MET A 42 5.659 -15.751 -16.443 1.00 20.43 C ATOM 576 O MET A 42 4.650 -16.444 -16.303 1.00 34.13 O ATOM 577 CB MET A 42 7.272 -15.614 -18.351 1.00 53.43 C ATOM 578 CG MET A 42 8.713 -15.807 -18.794 1.00 41.14 C ATOM 579 SD MET A 42 8.880 -15.916 -20.585 1.00 53.01 S ATOM 580 CE MET A 42 8.485 -17.641 -20.858 1.00 72.33 C ATOM 0 H MET A 42 5.975 -18.020 -17.852 1.00 53.30 H new ATOM 0 HA MET A 42 7.748 -16.197 -16.336 1.00 21.52 H new ATOM 0 HB2 MET A 42 6.607 -15.970 -19.138 1.00 53.43 H new ATOM 0 HB3 MET A 42 7.078 -14.549 -18.228 1.00 53.43 H new ATOM 0 HG2 MET A 42 9.316 -14.977 -18.427 1.00 41.14 H new ATOM 0 HG3 MET A 42 9.110 -16.715 -18.340 1.00 41.14 H new ATOM 0 HE1 MET A 42 8.545 -17.864 -21.923 1.00 72.33 H new ATOM 0 HE2 MET A 42 9.194 -18.267 -20.316 1.00 72.33 H new ATOM 0 HE3 MET A 42 7.475 -17.844 -20.502 1.00 72.33 H new ATOM 590 N CYS A 43 5.713 -14.473 -16.087 1.00 74.21 N ATOM 591 CA CYS A 43 4.565 -13.793 -15.497 1.00 60.30 C ATOM 592 C CYS A 43 3.543 -13.424 -16.570 1.00 73.54 C ATOM 593 O CYS A 43 3.901 -13.141 -17.712 1.00 71.21 O ATOM 594 CB CYS A 43 5.018 -12.536 -14.753 1.00 43.12 C ATOM 595 SG CYS A 43 5.905 -12.870 -13.198 1.00 54.10 S ATOM 0 H CYS A 43 6.540 -13.886 -16.196 1.00 74.21 H new ATOM 0 HA CYS A 43 4.093 -14.474 -14.789 1.00 60.30 H new ATOM 0 HB2 CYS A 43 5.664 -11.952 -15.409 1.00 43.12 H new ATOM 0 HB3 CYS A 43 4.145 -11.921 -14.536 1.00 43.12 H new ATOM 600 N GLY A 44 2.269 -13.429 -16.190 1.00 14.33 N ATOM 601 CA GLY A 44 1.214 -13.092 -17.129 1.00 44.32 C ATOM 602 C GLY A 44 -0.103 -12.795 -16.441 1.00 23.01 C ATOM 603 O GLY A 44 -0.293 -13.097 -15.262 1.00 4.13 O ATOM 0 H GLY A 44 1.948 -13.660 -15.250 1.00 14.33 H new ATOM 0 HA2 GLY A 44 1.517 -12.225 -17.715 1.00 44.32 H new ATOM 0 HA3 GLY A 44 1.077 -13.917 -17.828 1.00 44.32 H new ATOM 607 N PRO A 45 -1.039 -12.187 -17.183 1.00 71.13 N ATOM 608 CA PRO A 45 -2.361 -11.834 -16.657 1.00 61.02 C ATOM 609 C PRO A 45 -3.227 -13.062 -16.394 1.00 2.25 C ATOM 610 O PRO A 45 -3.297 -13.973 -17.219 1.00 13.31 O ATOM 611 CB PRO A 45 -2.970 -10.979 -17.771 1.00 31.32 C ATOM 612 CG PRO A 45 -2.275 -11.423 -19.012 1.00 74.25 C ATOM 613 CD PRO A 45 -0.881 -11.797 -18.595 1.00 54.25 C ATOM 0 HA PRO A 45 -2.294 -11.322 -15.697 1.00 61.02 H new ATOM 0 HB2 PRO A 45 -4.047 -11.132 -17.844 1.00 31.32 H new ATOM 0 HB3 PRO A 45 -2.811 -9.917 -17.587 1.00 31.32 H new ATOM 0 HG2 PRO A 45 -2.788 -12.272 -19.464 1.00 74.25 H new ATOM 0 HG3 PRO A 45 -2.259 -10.627 -19.756 1.00 74.25 H new ATOM 0 HD2 PRO A 45 -0.488 -12.617 -19.197 1.00 54.25 H new ATOM 0 HD3 PRO A 45 -0.191 -10.961 -18.706 1.00 54.25 H new ATOM 621 N LYS A 46 -3.886 -13.080 -15.240 1.00 25.15 N ATOM 622 CA LYS A 46 -4.748 -14.195 -14.869 1.00 20.42 C ATOM 623 C LYS A 46 -6.037 -14.180 -15.684 1.00 33.01 C ATOM 624 O LYS A 46 -6.559 -13.117 -16.019 1.00 11.24 O ATOM 625 CB LYS A 46 -5.076 -14.136 -13.375 1.00 1.45 C ATOM 626 CG LYS A 46 -5.971 -12.970 -12.994 1.00 72.24 C ATOM 627 CD LYS A 46 -6.218 -12.922 -11.496 1.00 12.44 C ATOM 628 CE LYS A 46 -7.287 -11.900 -11.138 1.00 44.42 C ATOM 629 NZ LYS A 46 -6.757 -10.509 -11.170 1.00 24.24 N1+ ATOM 0 H LYS A 46 -3.839 -12.334 -14.546 1.00 25.15 H new ATOM 0 HA LYS A 46 -4.215 -15.122 -15.082 1.00 20.42 H new ATOM 0 HB2 LYS A 46 -5.561 -15.067 -13.081 1.00 1.45 H new ATOM 0 HB3 LYS A 46 -4.146 -14.069 -12.810 1.00 1.45 H new ATOM 0 HG2 LYS A 46 -5.511 -12.036 -13.318 1.00 72.24 H new ATOM 0 HG3 LYS A 46 -6.923 -13.055 -13.518 1.00 72.24 H new ATOM 0 HD2 LYS A 46 -6.524 -13.908 -11.145 1.00 12.44 H new ATOM 0 HD3 LYS A 46 -5.290 -12.674 -10.981 1.00 12.44 H new ATOM 0 HE2 LYS A 46 -8.121 -11.987 -11.835 1.00 44.42 H new ATOM 0 HE3 LYS A 46 -7.678 -12.117 -10.144 1.00 44.42 H new ATOM 0 HZ1 LYS A 46 -7.516 -9.843 -10.920 1.00 24.24 H new ATOM 0 HZ2 LYS A 46 -5.978 -10.418 -10.487 1.00 24.24 H new ATOM 0 HZ3 LYS A 46 -6.407 -10.293 -12.125 1.00 24.24 H new ATOM 643 N ALA A 47 -6.546 -15.366 -15.999 1.00 22.23 N ATOM 644 CA ALA A 47 -7.776 -15.490 -16.773 1.00 31.14 C ATOM 645 C ALA A 47 -8.997 -15.526 -15.860 1.00 12.32 C ATOM 646 O ALA A 47 -10.087 -15.103 -16.248 1.00 44.13 O ATOM 647 CB ALA A 47 -7.728 -16.736 -17.644 1.00 35.23 C ATOM 0 H ALA A 47 -6.126 -16.256 -15.730 1.00 22.23 H new ATOM 0 HA ALA A 47 -7.862 -14.614 -17.416 1.00 31.14 H new ATOM 0 HB1 ALA A 47 -8.652 -16.816 -18.216 1.00 35.23 H new ATOM 0 HB2 ALA A 47 -6.882 -16.669 -18.328 1.00 35.23 H new ATOM 0 HB3 ALA A 47 -7.615 -17.617 -17.013 1.00 35.23 H new