USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=7 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 Set 1.1: A 15 ASN : amide:sc= -0.299 X(o=-0.91,f=-1.3) USER MOD Set 1.2: A 17 ASN : amide:sc= -0.611 K(o=-0.91,f=-3.1) USER MOD Single : A 5 MET CE :methyl -152:sc= -0.266 (180deg=-2.19) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 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= -0.14 X(o=-0.14,f=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.103 X(o=-0.1,f=-0.062) 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= -0.39 K(o=-0.39,f=-2) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl -145:sc= 0 (180deg=-0.0215) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) 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 7.107 -3.211 -5.384 1.00 43.42 N ATOM 35 CA GLU A 3 6.597 -3.068 -6.743 1.00 42.31 C ATOM 36 C GLU A 3 6.796 -4.355 -7.537 1.00 32.55 C ATOM 37 O GLU A 3 7.918 -4.697 -7.913 1.00 3.34 O ATOM 38 CB GLU A 3 7.291 -1.904 -7.452 1.00 44.03 C ATOM 39 CG GLU A 3 8.798 -1.885 -7.260 1.00 44.43 C ATOM 40 CD GLU A 3 9.465 -0.732 -7.984 1.00 14.00 C ATOM 41 OE1 GLU A 3 9.518 -0.765 -9.231 1.00 60.41 O ATOM 42 OE2 GLU A 3 9.933 0.204 -7.303 1.00 34.25 O1- ATOM 0 HA GLU A 3 5.528 -2.861 -6.683 1.00 42.31 H new ATOM 0 HB2 GLU A 3 7.070 -1.955 -8.518 1.00 44.03 H new ATOM 0 HB3 GLU A 3 6.875 -0.966 -7.085 1.00 44.03 H new ATOM 0 HG2 GLU A 3 9.024 -1.820 -6.196 1.00 44.43 H new ATOM 0 HG3 GLU A 3 9.218 -2.825 -7.618 1.00 44.43 H new ATOM 49 N CYS A 4 5.702 -5.065 -7.790 1.00 44.43 N ATOM 50 CA CYS A 4 5.756 -6.314 -8.538 1.00 43.44 C ATOM 51 C CYS A 4 6.262 -6.077 -9.958 1.00 13.12 C ATOM 52 O CYS A 4 6.674 -4.970 -10.304 1.00 11.42 O ATOM 53 CB CYS A 4 4.372 -6.967 -8.581 1.00 71.32 C ATOM 54 SG CYS A 4 3.084 -5.931 -9.348 1.00 14.43 S ATOM 0 H CYS A 4 4.766 -4.796 -7.487 1.00 44.43 H new ATOM 0 HA CYS A 4 6.451 -6.983 -8.030 1.00 43.44 H new ATOM 0 HB2 CYS A 4 4.442 -7.906 -9.130 1.00 71.32 H new ATOM 0 HB3 CYS A 4 4.067 -7.214 -7.564 1.00 71.32 H new ATOM 59 N MET A 5 6.227 -7.123 -10.776 1.00 53.43 N ATOM 60 CA MET A 5 6.680 -7.029 -12.159 1.00 64.25 C ATOM 61 C MET A 5 5.540 -7.326 -13.127 1.00 74.04 C ATOM 62 O MET A 5 4.510 -7.880 -12.739 1.00 44.04 O ATOM 63 CB MET A 5 7.840 -7.996 -12.405 1.00 61.24 C ATOM 64 CG MET A 5 8.948 -7.891 -11.370 1.00 34.21 C ATOM 65 SD MET A 5 10.296 -9.049 -11.677 1.00 40.45 S ATOM 66 CE MET A 5 9.468 -10.613 -11.399 1.00 11.32 C ATOM 0 H MET A 5 5.889 -8.047 -10.505 1.00 53.43 H new ATOM 0 HA MET A 5 7.023 -6.009 -12.334 1.00 64.25 H new ATOM 0 HB2 MET A 5 7.456 -9.016 -12.413 1.00 61.24 H new ATOM 0 HB3 MET A 5 8.258 -7.805 -13.393 1.00 61.24 H new ATOM 0 HG2 MET A 5 9.341 -6.874 -11.366 1.00 34.21 H new ATOM 0 HG3 MET A 5 8.533 -8.076 -10.379 1.00 34.21 H new ATOM 0 HE1 MET A 5 10.193 -11.353 -11.060 1.00 11.32 H new ATOM 0 HE2 MET A 5 8.697 -10.486 -10.639 1.00 11.32 H new ATOM 0 HE3 MET A 5 9.010 -10.952 -12.328 1.00 11.32 H new ATOM 76 N THR A 6 5.729 -6.956 -14.389 1.00 41.24 N ATOM 77 CA THR A 6 4.717 -7.182 -15.413 1.00 50.54 C ATOM 78 C THR A 6 4.978 -8.480 -16.167 1.00 3.51 C ATOM 79 O THR A 6 5.965 -9.170 -15.911 1.00 45.04 O ATOM 80 CB THR A 6 4.665 -6.018 -16.420 1.00 32.04 C ATOM 81 OG1 THR A 6 5.885 -5.962 -17.167 1.00 72.12 O ATOM 82 CG2 THR A 6 4.441 -4.693 -15.705 1.00 74.52 C ATOM 0 H THR A 6 6.575 -6.498 -14.727 1.00 41.24 H new ATOM 0 HA THR A 6 3.758 -7.250 -14.899 1.00 50.54 H new ATOM 0 HB THR A 6 3.831 -6.192 -17.100 1.00 32.04 H new ATOM 0 HG1 THR A 6 5.843 -5.220 -17.806 1.00 72.12 H new ATOM 0 HG21 THR A 6 4.408 -3.886 -16.437 1.00 74.52 H new ATOM 0 HG22 THR A 6 3.497 -4.728 -15.161 1.00 74.52 H new ATOM 0 HG23 THR A 6 5.257 -4.515 -15.005 1.00 74.52 H new ATOM 90 N ASP A 7 4.089 -8.806 -17.099 1.00 50.52 N ATOM 91 CA ASP A 7 4.225 -10.022 -17.893 1.00 45.45 C ATOM 92 C ASP A 7 5.429 -9.931 -18.825 1.00 74.12 C ATOM 93 O ASP A 7 5.817 -8.843 -19.249 1.00 42.33 O ATOM 94 CB ASP A 7 2.953 -10.270 -18.707 1.00 52.12 C ATOM 95 CG ASP A 7 2.786 -9.274 -19.837 1.00 45.04 C ATOM 96 OD1 ASP A 7 2.765 -8.057 -19.558 1.00 31.12 O ATOM 97 OD2 ASP A 7 2.677 -9.712 -21.001 1.00 72.44 O1- ATOM 0 H ASP A 7 3.267 -8.246 -17.323 1.00 50.52 H new ATOM 0 HA ASP A 7 4.379 -10.857 -17.210 1.00 45.45 H new ATOM 0 HB2 ASP A 7 2.979 -11.280 -19.117 1.00 52.12 H new ATOM 0 HB3 ASP A 7 2.087 -10.216 -18.048 1.00 52.12 H new ATOM 102 N GLY A 8 6.017 -11.081 -19.138 1.00 25.13 N ATOM 103 CA GLY A 8 7.173 -11.109 -20.015 1.00 32.31 C ATOM 104 C GLY A 8 8.465 -11.367 -19.266 1.00 51.44 C ATOM 105 O GLY A 8 9.467 -11.767 -19.859 1.00 71.21 O ATOM 0 H GLY A 8 5.714 -11.994 -18.800 1.00 25.13 H new ATOM 0 HA2 GLY A 8 7.034 -11.883 -20.770 1.00 32.31 H new ATOM 0 HA3 GLY A 8 7.247 -10.159 -20.543 1.00 32.31 H new ATOM 109 N THR A 9 8.444 -11.137 -17.957 1.00 2.55 N ATOM 110 CA THR A 9 9.623 -11.345 -17.125 1.00 54.50 C ATOM 111 C THR A 9 9.616 -12.736 -16.500 1.00 5.11 C ATOM 112 O THR A 9 8.698 -13.091 -15.761 1.00 64.31 O ATOM 113 CB THR A 9 9.712 -10.292 -16.005 1.00 71.32 C ATOM 114 OG1 THR A 9 9.796 -8.980 -16.573 1.00 70.11 O ATOM 115 CG2 THR A 9 10.924 -10.545 -15.120 1.00 54.00 C ATOM 0 H THR A 9 7.623 -10.806 -17.450 1.00 2.55 H new ATOM 0 HA THR A 9 10.491 -11.247 -17.776 1.00 54.50 H new ATOM 0 HB THR A 9 8.813 -10.366 -15.393 1.00 71.32 H new ATOM 0 HG1 THR A 9 9.851 -8.315 -15.855 1.00 70.11 H new ATOM 0 HG21 THR A 9 10.966 -9.789 -14.336 1.00 54.00 H new ATOM 0 HG22 THR A 9 10.844 -11.533 -14.667 1.00 54.00 H new ATOM 0 HG23 THR A 9 11.831 -10.494 -15.722 1.00 54.00 H new ATOM 123 N VAL A 10 10.647 -13.519 -16.800 1.00 35.44 N ATOM 124 CA VAL A 10 10.761 -14.871 -16.265 1.00 45.31 C ATOM 125 C VAL A 10 10.608 -14.876 -14.748 1.00 44.22 C ATOM 126 O VAL A 10 11.144 -14.010 -14.056 1.00 62.21 O ATOM 127 CB VAL A 10 12.113 -15.509 -16.637 1.00 72.13 C ATOM 128 CG1 VAL A 10 12.182 -16.944 -16.136 1.00 62.50 C ATOM 129 CG2 VAL A 10 12.336 -15.448 -18.140 1.00 51.34 C ATOM 0 H VAL A 10 11.415 -13.241 -17.410 1.00 35.44 H new ATOM 0 HA VAL A 10 9.957 -15.457 -16.710 1.00 45.31 H new ATOM 0 HB VAL A 10 12.908 -14.942 -16.153 1.00 72.13 H new ATOM 0 HG11 VAL A 10 13.144 -17.378 -16.408 1.00 62.50 H new ATOM 0 HG12 VAL A 10 12.072 -16.957 -15.052 1.00 62.50 H new ATOM 0 HG13 VAL A 10 11.380 -17.527 -16.589 1.00 62.50 H new ATOM 0 HG21 VAL A 10 13.296 -15.903 -18.384 1.00 51.34 H new ATOM 0 HG22 VAL A 10 11.538 -15.989 -18.648 1.00 51.34 H new ATOM 0 HG23 VAL A 10 12.334 -14.408 -18.466 1.00 51.34 H new ATOM 139 N CYS A 11 9.875 -15.860 -14.237 1.00 12.15 N ATOM 140 CA CYS A 11 9.651 -15.980 -12.802 1.00 30.32 C ATOM 141 C CYS A 11 9.836 -17.423 -12.341 1.00 10.33 C ATOM 142 O CYS A 11 9.679 -18.360 -13.124 1.00 15.02 O ATOM 143 CB CYS A 11 8.245 -15.494 -12.441 1.00 15.03 C ATOM 144 SG CYS A 11 6.905 -16.442 -13.231 1.00 63.14 S ATOM 0 H CYS A 11 9.426 -16.586 -14.796 1.00 12.15 H new ATOM 0 HA CYS A 11 10.386 -15.357 -12.292 1.00 30.32 H new ATOM 0 HB2 CYS A 11 8.122 -15.544 -11.359 1.00 15.03 H new ATOM 0 HB3 CYS A 11 8.150 -14.446 -12.725 1.00 15.03 H new ATOM 149 N TYR A 12 10.167 -17.593 -11.066 1.00 44.13 N ATOM 150 CA TYR A 12 10.375 -18.922 -10.502 1.00 0.11 C ATOM 151 C TYR A 12 9.543 -19.112 -9.237 1.00 74.21 C ATOM 152 O TYR A 12 9.611 -18.305 -8.309 1.00 1.51 O ATOM 153 CB TYR A 12 11.856 -19.139 -10.188 1.00 24.32 C ATOM 154 CG TYR A 12 12.641 -19.715 -11.346 1.00 0.02 C ATOM 155 CD1 TYR A 12 12.755 -19.023 -12.545 1.00 53.52 C ATOM 156 CD2 TYR A 12 13.269 -20.950 -11.239 1.00 65.24 C ATOM 157 CE1 TYR A 12 13.471 -19.545 -13.606 1.00 2.34 C ATOM 158 CE2 TYR A 12 13.988 -21.479 -12.294 1.00 72.31 C ATOM 159 CZ TYR A 12 14.085 -20.773 -13.474 1.00 4.11 C ATOM 160 OH TYR A 12 14.800 -21.297 -14.528 1.00 13.10 O ATOM 0 H TYR A 12 10.297 -16.828 -10.404 1.00 44.13 H new ATOM 0 HA TYR A 12 10.055 -19.657 -11.240 1.00 0.11 H new ATOM 0 HB2 TYR A 12 12.300 -18.188 -9.896 1.00 24.32 H new ATOM 0 HB3 TYR A 12 11.943 -19.808 -9.332 1.00 24.32 H new ATOM 0 HD1 TYR A 12 12.276 -18.061 -12.650 1.00 53.52 H new ATOM 0 HD2 TYR A 12 13.194 -21.506 -10.316 1.00 65.24 H new ATOM 0 HE1 TYR A 12 13.549 -18.995 -14.532 1.00 2.34 H new ATOM 0 HE2 TYR A 12 14.471 -22.440 -12.195 1.00 72.31 H new ATOM 0 HH TYR A 12 15.170 -22.167 -14.272 1.00 13.10 H new ATOM 170 N ILE A 13 8.760 -20.185 -9.208 1.00 52.31 N ATOM 171 CA ILE A 13 7.916 -20.483 -8.058 1.00 74.23 C ATOM 172 C ILE A 13 8.758 -20.791 -6.825 1.00 32.24 C ATOM 173 O ILE A 13 8.286 -20.673 -5.692 1.00 73.10 O ATOM 174 CB ILE A 13 6.981 -21.675 -8.339 1.00 40.51 C ATOM 175 CG1 ILE A 13 6.258 -21.480 -9.674 1.00 14.55 C ATOM 176 CG2 ILE A 13 5.979 -21.841 -7.207 1.00 73.53 C ATOM 177 CD1 ILE A 13 5.451 -20.203 -9.742 1.00 42.45 C ATOM 0 H ILE A 13 8.693 -20.862 -9.968 1.00 52.31 H new ATOM 0 HA ILE A 13 7.312 -19.595 -7.871 1.00 74.23 H new ATOM 0 HB ILE A 13 7.582 -22.582 -8.401 1.00 40.51 H new ATOM 0 HG12 ILE A 13 6.993 -21.480 -10.479 1.00 14.55 H new ATOM 0 HG13 ILE A 13 5.596 -22.328 -9.847 1.00 14.55 H new ATOM 0 HG21 ILE A 13 5.326 -22.687 -7.420 1.00 73.53 H new ATOM 0 HG22 ILE A 13 6.512 -22.020 -6.273 1.00 73.53 H new ATOM 0 HG23 ILE A 13 5.380 -20.935 -7.115 1.00 73.53 H new ATOM 0 HD11 ILE A 13 4.966 -20.130 -10.716 1.00 42.45 H new ATOM 0 HD12 ILE A 13 4.693 -20.209 -8.959 1.00 42.45 H new ATOM 0 HD13 ILE A 13 6.111 -19.347 -9.601 1.00 42.45 H new ATOM 189 N HIS A 14 10.006 -21.186 -7.050 1.00 72.23 N ATOM 190 CA HIS A 14 10.916 -21.509 -5.956 1.00 63.03 C ATOM 191 C HIS A 14 11.997 -20.441 -5.815 1.00 52.10 C ATOM 192 O HIS A 14 13.117 -20.731 -5.397 1.00 74.11 O ATOM 193 CB HIS A 14 11.560 -22.876 -6.187 1.00 43.14 C ATOM 194 CG HIS A 14 11.894 -23.603 -4.921 1.00 25.13 C ATOM 195 ND1 HIS A 14 13.085 -24.272 -4.729 1.00 72.34 N ATOM 196 CD2 HIS A 14 11.186 -23.761 -3.778 1.00 61.22 C ATOM 197 CE1 HIS A 14 13.094 -24.812 -3.523 1.00 25.35 C ATOM 198 NE2 HIS A 14 11.954 -24.517 -2.926 1.00 60.40 N ATOM 0 H HIS A 14 10.411 -21.290 -7.980 1.00 72.23 H new ATOM 0 HA HIS A 14 10.338 -21.540 -5.032 1.00 63.03 H new ATOM 0 HB2 HIS A 14 10.884 -23.491 -6.782 1.00 43.14 H new ATOM 0 HB3 HIS A 14 12.470 -22.745 -6.772 1.00 43.14 H new ATOM 0 HD2 HIS A 14 10.202 -23.366 -3.574 1.00 61.22 H new ATOM 0 HE1 HIS A 14 13.897 -25.395 -3.098 1.00 25.35 H new ATOM 0 HE2 HIS A 14 11.687 -24.804 -1.984 1.00 60.40 H new ATOM 206 N ASN A 15 11.653 -19.207 -6.167 1.00 40.24 N ATOM 207 CA ASN A 15 12.594 -18.097 -6.081 1.00 62.35 C ATOM 208 C ASN A 15 11.982 -16.922 -5.326 1.00 0.52 C ATOM 209 O ASN A 15 12.462 -15.791 -5.419 1.00 14.32 O ATOM 210 CB ASN A 15 13.020 -17.651 -7.482 1.00 12.34 C ATOM 211 CG ASN A 15 14.248 -16.763 -7.458 1.00 21.33 C ATOM 212 OD1 ASN A 15 15.367 -17.237 -7.259 1.00 12.12 O ATOM 213 ND2 ASN A 15 14.045 -15.466 -7.661 1.00 4.23 N ATOM 0 H ASN A 15 10.729 -18.950 -6.515 1.00 40.24 H new ATOM 0 HA ASN A 15 13.472 -18.440 -5.534 1.00 62.35 H new ATOM 0 HB2 ASN A 15 13.223 -18.530 -8.094 1.00 12.34 H new ATOM 0 HB3 ASN A 15 12.197 -17.116 -7.956 1.00 12.34 H new ATOM 0 HD21 ASN A 15 14.834 -14.819 -7.656 1.00 4.23 H new ATOM 0 HD22 ASN A 15 13.100 -15.117 -7.822 1.00 4.23 H new ATOM 220 N HIS A 16 10.919 -17.196 -4.577 1.00 21.53 N ATOM 221 CA HIS A 16 10.241 -16.162 -3.803 1.00 5.04 C ATOM 222 C HIS A 16 9.896 -14.964 -4.683 1.00 15.21 C ATOM 223 O HIS A 16 9.959 -13.818 -4.240 1.00 64.14 O ATOM 224 CB HIS A 16 11.117 -15.715 -2.632 1.00 42.54 C ATOM 225 CG HIS A 16 10.350 -15.049 -1.531 1.00 41.41 C ATOM 226 ND1 HIS A 16 10.943 -14.577 -0.379 1.00 35.22 N ATOM 227 CD2 HIS A 16 9.030 -14.776 -1.411 1.00 2.23 C ATOM 228 CE1 HIS A 16 10.021 -14.045 0.402 1.00 40.44 C ATOM 229 NE2 HIS A 16 8.851 -14.153 -0.200 1.00 23.44 N ATOM 0 H HIS A 16 10.508 -18.126 -4.489 1.00 21.53 H new ATOM 0 HA HIS A 16 9.314 -16.583 -3.413 1.00 5.04 H new ATOM 0 HB2 HIS A 16 11.639 -16.582 -2.227 1.00 42.54 H new ATOM 0 HB3 HIS A 16 11.879 -15.028 -3.000 1.00 42.54 H new ATOM 0 HD2 HIS A 16 8.260 -15.005 -2.133 1.00 2.23 H new ATOM 0 HE1 HIS A 16 10.194 -13.597 1.369 1.00 40.44 H new ATOM 0 HE2 HIS A 16 7.960 -13.827 0.173 1.00 23.44 H new ATOM 237 N ASN A 17 9.533 -15.238 -5.932 1.00 3.14 N ATOM 238 CA ASN A 17 9.179 -14.183 -6.873 1.00 11.04 C ATOM 239 C ASN A 17 7.693 -13.850 -6.786 1.00 52.30 C ATOM 240 O ASN A 17 6.840 -14.725 -6.945 1.00 63.50 O ATOM 241 CB ASN A 17 9.535 -14.603 -8.300 1.00 51.01 C ATOM 242 CG ASN A 17 10.983 -14.309 -8.646 1.00 34.15 C ATOM 243 OD1 ASN A 17 11.709 -15.183 -9.120 1.00 54.24 O ATOM 244 ND2 ASN A 17 11.408 -13.074 -8.407 1.00 35.03 N ATOM 0 H ASN A 17 9.476 -16.182 -6.315 1.00 3.14 H new ATOM 0 HA ASN A 17 9.749 -13.292 -6.610 1.00 11.04 H new ATOM 0 HB2 ASN A 17 9.345 -15.670 -8.420 1.00 51.01 H new ATOM 0 HB3 ASN A 17 8.884 -14.082 -9.002 1.00 51.01 H new ATOM 0 HD21 ASN A 17 12.372 -12.817 -8.617 1.00 35.03 H new ATOM 0 HD22 ASN A 17 10.770 -12.382 -8.013 1.00 35.03 H new ATOM 251 N ASP A 18 7.390 -12.582 -6.533 1.00 51.43 N ATOM 252 CA ASP A 18 6.006 -12.133 -6.425 1.00 64.53 C ATOM 253 C ASP A 18 5.620 -11.274 -7.625 1.00 73.24 C ATOM 254 O ASP A 18 6.063 -10.131 -7.753 1.00 50.11 O ATOM 255 CB ASP A 18 5.802 -11.346 -5.131 1.00 73.32 C ATOM 256 CG ASP A 18 4.426 -10.714 -5.048 1.00 14.45 C ATOM 257 OD1 ASP A 18 3.456 -11.442 -4.756 1.00 55.02 O ATOM 258 OD2 ASP A 18 4.321 -9.490 -5.277 1.00 20.34 O1- ATOM 0 H ASP A 18 8.084 -11.846 -6.399 1.00 51.43 H new ATOM 0 HA ASP A 18 5.364 -13.013 -6.409 1.00 64.53 H new ATOM 0 HB2 ASP A 18 5.945 -12.010 -4.279 1.00 73.32 H new ATOM 0 HB3 ASP A 18 6.561 -10.567 -5.059 1.00 73.32 H new ATOM 263 N CYS A 19 4.791 -11.828 -8.502 1.00 75.22 N ATOM 264 CA CYS A 19 4.346 -11.114 -9.692 1.00 73.43 C ATOM 265 C CYS A 19 2.850 -10.820 -9.622 1.00 20.43 C ATOM 266 O CYS A 19 2.049 -11.694 -9.290 1.00 74.30 O ATOM 267 CB CYS A 19 4.657 -11.930 -10.949 1.00 30.41 C ATOM 268 SG CYS A 19 6.189 -11.429 -11.798 1.00 52.10 S ATOM 0 H CYS A 19 4.413 -12.771 -8.411 1.00 75.22 H new ATOM 0 HA CYS A 19 4.884 -10.167 -9.739 1.00 73.43 H new ATOM 0 HB2 CYS A 19 4.732 -12.983 -10.677 1.00 30.41 H new ATOM 0 HB3 CYS A 19 3.822 -11.839 -11.644 1.00 30.41 H new ATOM 273 N CYS A 20 2.480 -9.584 -9.938 1.00 50.11 N ATOM 274 CA CYS A 20 1.081 -9.172 -9.911 1.00 31.34 C ATOM 275 C CYS A 20 0.217 -10.129 -10.727 1.00 20.44 C ATOM 276 O CYS A 20 -0.967 -10.306 -10.446 1.00 3.33 O ATOM 277 CB CYS A 20 0.937 -7.749 -10.453 1.00 2.50 C ATOM 278 SG CYS A 20 1.038 -6.454 -9.175 1.00 3.24 S ATOM 0 H CYS A 20 3.130 -8.849 -10.216 1.00 50.11 H new ATOM 0 HA CYS A 20 0.740 -9.196 -8.876 1.00 31.34 H new ATOM 0 HB2 CYS A 20 1.716 -7.574 -11.195 1.00 2.50 H new ATOM 0 HB3 CYS A 20 -0.020 -7.663 -10.968 1.00 2.50 H new ATOM 283 N GLY A 21 0.821 -10.746 -11.739 1.00 4.05 N ATOM 284 CA GLY A 21 0.092 -11.677 -12.581 1.00 14.51 C ATOM 285 C GLY A 21 0.407 -13.123 -12.253 1.00 60.30 C ATOM 286 O GLY A 21 1.262 -13.404 -11.413 1.00 2.41 O ATOM 0 H GLY A 21 1.801 -10.618 -11.990 1.00 4.05 H new ATOM 0 HA2 GLY A 21 -0.978 -11.506 -12.465 1.00 14.51 H new ATOM 0 HA3 GLY A 21 0.334 -11.483 -13.626 1.00 14.51 H new ATOM 290 N SER A 22 -0.287 -14.044 -12.916 1.00 34.21 N ATOM 291 CA SER A 22 -0.080 -15.468 -12.686 1.00 13.24 C ATOM 292 C SER A 22 0.876 -16.052 -13.722 1.00 33.30 C ATOM 293 O SER A 22 0.780 -15.751 -14.912 1.00 11.40 O ATOM 294 CB SER A 22 -1.416 -16.213 -12.731 1.00 62.32 C ATOM 295 OG SER A 22 -1.911 -16.450 -11.425 1.00 63.51 O ATOM 0 H SER A 22 -0.997 -13.828 -13.616 1.00 34.21 H new ATOM 0 HA SER A 22 0.363 -15.591 -11.698 1.00 13.24 H new ATOM 0 HB2 SER A 22 -2.142 -15.631 -13.298 1.00 62.32 H new ATOM 0 HB3 SER A 22 -1.290 -17.161 -13.253 1.00 62.32 H new ATOM 0 HG SER A 22 -2.766 -16.926 -11.481 1.00 63.51 H new ATOM 301 N CYS A 23 1.798 -16.891 -13.261 1.00 2.02 N ATOM 302 CA CYS A 23 2.772 -17.518 -14.144 1.00 53.42 C ATOM 303 C CYS A 23 2.101 -18.542 -15.055 1.00 53.25 C ATOM 304 O CYS A 23 1.383 -19.427 -14.589 1.00 73.54 O ATOM 305 CB CYS A 23 3.875 -18.193 -13.326 1.00 75.30 C ATOM 306 SG CYS A 23 5.111 -17.039 -12.648 1.00 34.41 S ATOM 0 H CYS A 23 1.890 -17.152 -12.279 1.00 2.02 H new ATOM 0 HA CYS A 23 3.215 -16.739 -14.765 1.00 53.42 H new ATOM 0 HB2 CYS A 23 3.418 -18.743 -12.504 1.00 75.30 H new ATOM 0 HB3 CYS A 23 4.383 -18.924 -13.955 1.00 75.30 H new ATOM 311 N LEU A 24 2.340 -18.415 -16.356 1.00 23.14 N ATOM 312 CA LEU A 24 1.759 -19.329 -17.333 1.00 53.44 C ATOM 313 C LEU A 24 2.848 -20.100 -18.072 1.00 2.44 C ATOM 314 O LEU A 24 3.731 -19.507 -18.693 1.00 53.31 O ATOM 315 CB LEU A 24 0.897 -18.557 -18.333 1.00 12.13 C ATOM 316 CG LEU A 24 -0.395 -17.954 -17.781 1.00 65.41 C ATOM 317 CD1 LEU A 24 -1.123 -17.167 -18.860 1.00 34.43 C ATOM 318 CD2 LEU A 24 -1.295 -19.045 -17.216 1.00 1.12 C ATOM 0 H LEU A 24 2.932 -17.688 -16.758 1.00 23.14 H new ATOM 0 HA LEU A 24 1.133 -20.043 -16.798 1.00 53.44 H new ATOM 0 HB2 LEU A 24 1.499 -17.752 -18.755 1.00 12.13 H new ATOM 0 HB3 LEU A 24 0.640 -19.227 -19.154 1.00 12.13 H new ATOM 0 HG LEU A 24 -0.136 -17.269 -16.974 1.00 65.41 H new ATOM 0 HD11 LEU A 24 -2.040 -16.746 -18.447 1.00 34.43 H new ATOM 0 HD12 LEU A 24 -0.482 -16.361 -19.217 1.00 34.43 H new ATOM 0 HD13 LEU A 24 -1.369 -17.829 -19.690 1.00 34.43 H new ATOM 0 HD21 LEU A 24 -2.210 -18.597 -16.828 1.00 1.12 H new ATOM 0 HD22 LEU A 24 -1.545 -19.755 -18.004 1.00 1.12 H new ATOM 0 HD23 LEU A 24 -0.775 -19.565 -16.411 1.00 1.12 H new ATOM 330 N CYS A 25 2.777 -21.425 -18.003 1.00 10.23 N ATOM 331 CA CYS A 25 3.755 -22.279 -18.667 1.00 73.45 C ATOM 332 C CYS A 25 3.306 -22.620 -20.085 1.00 14.21 C ATOM 333 O CYS A 25 2.180 -23.067 -20.300 1.00 1.11 O ATOM 334 CB CYS A 25 3.969 -23.563 -17.865 1.00 10.14 C ATOM 335 SG CYS A 25 4.252 -23.292 -16.087 1.00 23.30 S ATOM 0 H CYS A 25 2.052 -21.931 -17.494 1.00 10.23 H new ATOM 0 HA CYS A 25 4.697 -21.734 -18.725 1.00 73.45 H new ATOM 0 HB2 CYS A 25 3.097 -24.205 -17.989 1.00 10.14 H new ATOM 0 HB3 CYS A 25 4.822 -24.100 -18.280 1.00 10.14 H new ATOM 340 N SER A 26 4.196 -22.404 -21.050 1.00 61.13 N ATOM 341 CA SER A 26 3.891 -22.686 -22.447 1.00 53.35 C ATOM 342 C SER A 26 3.917 -24.187 -22.718 1.00 42.00 C ATOM 343 O SER A 26 4.956 -24.833 -22.596 1.00 34.25 O ATOM 344 CB SER A 26 4.889 -21.973 -23.362 1.00 42.23 C ATOM 345 OG SER A 26 4.299 -21.655 -24.611 1.00 32.23 O ATOM 0 H SER A 26 5.133 -22.035 -20.889 1.00 61.13 H new ATOM 0 HA SER A 26 2.887 -22.315 -22.656 1.00 53.35 H new ATOM 0 HB2 SER A 26 5.242 -21.061 -22.880 1.00 42.23 H new ATOM 0 HB3 SER A 26 5.761 -22.608 -23.519 1.00 42.23 H new ATOM 0 HG SER A 26 4.956 -21.199 -25.177 1.00 32.23 H new ATOM 351 N ASN A 27 2.763 -24.735 -23.086 1.00 31.55 N ATOM 352 CA ASN A 27 2.652 -26.161 -23.373 1.00 65.22 C ATOM 353 C ASN A 27 2.136 -26.391 -24.790 1.00 62.51 C ATOM 354 O ASN A 27 1.510 -27.411 -25.076 1.00 34.41 O ATOM 355 CB ASN A 27 1.720 -26.835 -22.363 1.00 75.12 C ATOM 356 CG ASN A 27 1.920 -28.337 -22.307 1.00 35.42 C ATOM 357 OD1 ASN A 27 2.566 -28.923 -23.176 1.00 52.13 O ATOM 358 ND2 ASN A 27 1.365 -28.969 -21.278 1.00 23.40 N ATOM 0 H ASN A 27 1.893 -24.214 -23.192 1.00 31.55 H new ATOM 0 HA ASN A 27 3.646 -26.602 -23.291 1.00 65.22 H new ATOM 0 HB2 ASN A 27 1.892 -26.411 -21.374 1.00 75.12 H new ATOM 0 HB3 ASN A 27 0.685 -26.618 -22.627 1.00 75.12 H new ATOM 0 HD21 ASN A 27 1.466 -29.980 -21.186 1.00 23.40 H new ATOM 0 HD22 ASN A 27 0.838 -28.443 -20.581 1.00 23.40 H new ATOM 365 N GLY A 28 2.405 -25.436 -25.675 1.00 2.33 N ATOM 366 CA GLY A 28 1.962 -25.554 -27.052 1.00 41.52 C ATOM 367 C GLY A 28 2.529 -26.779 -27.741 1.00 61.33 C ATOM 368 O GLY A 28 3.114 -27.658 -27.108 1.00 15.32 O ATOM 0 H GLY A 28 2.922 -24.583 -25.463 1.00 2.33 H new ATOM 0 HA2 GLY A 28 0.873 -25.598 -27.077 1.00 41.52 H new ATOM 0 HA3 GLY A 28 2.258 -24.661 -27.603 1.00 41.52 H new ATOM 372 N PRO A 29 2.357 -26.848 -29.069 1.00 41.02 N ATOM 373 CA PRO A 29 2.848 -27.971 -29.873 1.00 51.22 C ATOM 374 C PRO A 29 4.370 -27.993 -29.971 1.00 63.10 C ATOM 375 O PRO A 29 4.998 -26.969 -30.243 1.00 3.53 O ATOM 376 CB PRO A 29 2.228 -27.720 -31.250 1.00 54.41 C ATOM 377 CG PRO A 29 1.994 -26.250 -31.297 1.00 21.41 C ATOM 378 CD PRO A 29 1.670 -25.836 -29.889 1.00 14.13 C ATOM 0 HA PRO A 29 2.577 -28.933 -29.437 1.00 51.22 H new ATOM 0 HB2 PRO A 29 2.896 -28.040 -32.049 1.00 54.41 H new ATOM 0 HB3 PRO A 29 1.297 -28.273 -31.372 1.00 54.41 H new ATOM 0 HG2 PRO A 29 2.876 -25.726 -31.664 1.00 21.41 H new ATOM 0 HG3 PRO A 29 1.175 -26.007 -31.973 1.00 21.41 H new ATOM 0 HD2 PRO A 29 2.031 -24.831 -29.673 1.00 14.13 H new ATOM 0 HD3 PRO A 29 0.595 -25.834 -29.708 1.00 14.13 H new ATOM 386 N ILE A 30 4.956 -29.164 -29.749 1.00 1.03 N ATOM 387 CA ILE A 30 6.404 -29.317 -29.814 1.00 72.23 C ATOM 388 C ILE A 30 6.799 -30.383 -30.831 1.00 24.03 C ATOM 389 O ILE A 30 6.445 -31.552 -30.688 1.00 12.53 O ATOM 390 CB ILE A 30 6.993 -29.692 -28.440 1.00 62.41 C ATOM 391 CG1 ILE A 30 6.233 -30.875 -27.840 1.00 43.43 C ATOM 392 CG2 ILE A 30 6.948 -28.495 -27.501 1.00 74.31 C ATOM 393 CD1 ILE A 30 7.132 -32.003 -27.385 1.00 21.22 C ATOM 0 H ILE A 30 4.451 -30.021 -29.523 1.00 1.03 H new ATOM 0 HA ILE A 30 6.809 -28.354 -30.124 1.00 72.23 H new ATOM 0 HB ILE A 30 8.034 -29.985 -28.575 1.00 62.41 H new ATOM 0 HG12 ILE A 30 5.644 -30.526 -26.992 1.00 43.43 H new ATOM 0 HG13 ILE A 30 5.530 -31.258 -28.580 1.00 43.43 H new ATOM 0 HG21 ILE A 30 7.367 -28.775 -26.535 1.00 74.31 H new ATOM 0 HG22 ILE A 30 7.530 -27.677 -27.926 1.00 74.31 H new ATOM 0 HG23 ILE A 30 5.915 -28.175 -27.369 1.00 74.31 H new ATOM 0 HD11 ILE A 30 6.525 -32.808 -26.970 1.00 21.22 H new ATOM 0 HD12 ILE A 30 7.702 -32.379 -28.235 1.00 21.22 H new ATOM 0 HD13 ILE A 30 7.818 -31.636 -26.622 1.00 21.22 H new ATOM 405 N ALA A 31 7.537 -29.970 -31.856 1.00 23.24 N ATOM 406 CA ALA A 31 7.984 -30.889 -32.896 1.00 22.04 C ATOM 407 C ALA A 31 9.452 -31.256 -32.709 1.00 72.14 C ATOM 408 O ALA A 31 9.867 -32.371 -33.024 1.00 23.52 O ATOM 409 CB ALA A 31 7.760 -30.279 -34.271 1.00 20.13 C ATOM 0 H ALA A 31 7.838 -29.005 -31.989 1.00 23.24 H new ATOM 0 HA ALA A 31 7.396 -31.803 -32.817 1.00 22.04 H new ATOM 0 HB1 ALA A 31 8.098 -30.976 -35.038 1.00 20.13 H new ATOM 0 HB2 ALA A 31 6.698 -30.074 -34.410 1.00 20.13 H new ATOM 0 HB3 ALA A 31 8.323 -29.349 -34.352 1.00 20.13 H new ATOM 415 N ARG A 32 10.233 -30.311 -32.196 1.00 62.12 N ATOM 416 CA ARG A 32 11.656 -30.534 -31.970 1.00 71.31 C ATOM 417 C ARG A 32 12.096 -29.935 -30.638 1.00 42.31 C ATOM 418 O ARG A 32 12.772 -28.907 -30.586 1.00 65.23 O ATOM 419 CB ARG A 32 12.476 -29.930 -33.111 1.00 15.41 C ATOM 420 CG ARG A 32 12.281 -30.636 -34.443 1.00 13.51 C ATOM 421 CD ARG A 32 13.248 -31.798 -34.604 1.00 70.12 C ATOM 422 NE ARG A 32 14.519 -31.376 -35.186 1.00 12.22 N ATOM 423 CZ ARG A 32 14.693 -31.149 -36.484 1.00 14.15 C ATOM 424 NH1 ARG A 32 13.684 -31.302 -37.329 1.00 73.00 N1+ ATOM 425 NH2 ARG A 32 15.881 -30.767 -36.938 1.00 14.44 N ATOM 0 H ARG A 32 9.904 -29.383 -31.929 1.00 62.12 H new ATOM 0 HA ARG A 32 11.829 -31.610 -31.938 1.00 71.31 H new ATOM 0 HB2 ARG A 32 12.207 -28.880 -33.224 1.00 15.41 H new ATOM 0 HB3 ARG A 32 13.532 -29.962 -32.844 1.00 15.41 H new ATOM 0 HG2 ARG A 32 11.257 -31.001 -34.516 1.00 13.51 H new ATOM 0 HG3 ARG A 32 12.425 -29.926 -35.257 1.00 13.51 H new ATOM 0 HD2 ARG A 32 13.429 -32.256 -33.632 1.00 70.12 H new ATOM 0 HD3 ARG A 32 12.795 -32.561 -35.237 1.00 70.12 H new ATOM 0 HE ARG A 32 15.316 -31.249 -34.563 1.00 12.22 H new ATOM 0 HH11 ARG A 32 12.770 -31.595 -36.984 1.00 73.00 H new ATOM 0 HH12 ARG A 32 13.821 -31.127 -38.324 1.00 73.00 H new ATOM 0 HH21 ARG A 32 16.660 -30.648 -36.291 1.00 14.44 H new ATOM 0 HH22 ARG A 32 16.014 -30.593 -37.934 1.00 14.44 H new ATOM 439 N PRO A 33 11.703 -30.589 -29.535 1.00 32.23 N ATOM 440 CA PRO A 33 12.045 -30.138 -28.183 1.00 2.14 C ATOM 441 C PRO A 33 13.528 -30.307 -27.874 1.00 14.55 C ATOM 442 O PRO A 33 14.045 -29.718 -26.925 1.00 74.31 O ATOM 443 CB PRO A 33 11.205 -31.046 -27.283 1.00 35.14 C ATOM 444 CG PRO A 33 10.975 -32.276 -28.093 1.00 24.00 C ATOM 445 CD PRO A 33 10.894 -31.819 -29.523 1.00 4.22 C ATOM 0 HA PRO A 33 11.845 -29.075 -28.045 1.00 2.14 H new ATOM 0 HB2 PRO A 33 11.728 -31.276 -26.354 1.00 35.14 H new ATOM 0 HB3 PRO A 33 10.263 -30.570 -27.010 1.00 35.14 H new ATOM 0 HG2 PRO A 33 11.787 -32.991 -27.957 1.00 24.00 H new ATOM 0 HG3 PRO A 33 10.055 -32.777 -27.790 1.00 24.00 H new ATOM 0 HD2 PRO A 33 11.292 -32.568 -30.207 1.00 4.22 H new ATOM 0 HD3 PRO A 33 9.865 -31.626 -29.825 1.00 4.22 H new ATOM 453 N TRP A 34 14.208 -31.114 -28.680 1.00 33.05 N ATOM 454 CA TRP A 34 15.634 -31.361 -28.492 1.00 31.33 C ATOM 455 C TRP A 34 16.446 -30.105 -28.787 1.00 21.13 C ATOM 456 O TRP A 34 17.536 -29.920 -28.246 1.00 23.32 O ATOM 457 CB TRP A 34 16.097 -32.507 -29.393 1.00 2.20 C ATOM 458 CG TRP A 34 15.781 -33.863 -28.839 1.00 14.43 C ATOM 459 CD1 TRP A 34 14.540 -34.396 -28.636 1.00 52.20 C ATOM 460 CD2 TRP A 34 16.721 -34.857 -28.418 1.00 55.22 C ATOM 461 NE1 TRP A 34 14.653 -35.662 -28.112 1.00 22.22 N ATOM 462 CE2 TRP A 34 15.980 -35.968 -27.970 1.00 1.31 C ATOM 463 CE3 TRP A 34 18.116 -34.917 -28.376 1.00 20.21 C ATOM 464 CZ2 TRP A 34 16.589 -37.122 -27.486 1.00 51.34 C ATOM 465 CZ3 TRP A 34 18.720 -36.063 -27.895 1.00 41.34 C ATOM 466 CH2 TRP A 34 17.957 -37.154 -27.456 1.00 64.00 C ATOM 0 H TRP A 34 13.795 -31.609 -29.471 1.00 33.05 H new ATOM 0 HA TRP A 34 15.796 -31.640 -27.451 1.00 31.33 H new ATOM 0 HB2 TRP A 34 15.627 -32.403 -30.371 1.00 2.20 H new ATOM 0 HB3 TRP A 34 17.173 -32.427 -29.547 1.00 2.20 H new ATOM 0 HD1 TRP A 34 13.608 -33.897 -28.855 1.00 52.20 H new ATOM 0 HE1 TRP A 34 13.874 -36.274 -27.868 1.00 22.22 H new ATOM 0 HE3 TRP A 34 18.712 -34.082 -28.714 1.00 20.21 H new ATOM 0 HZ2 TRP A 34 16.003 -37.963 -27.146 1.00 51.34 H new ATOM 0 HZ3 TRP A 34 19.798 -36.119 -27.857 1.00 41.34 H new ATOM 0 HH2 TRP A 34 18.458 -38.037 -27.087 1.00 64.00 H new ATOM 477 N GLU A 35 15.908 -29.245 -29.647 1.00 40.34 N ATOM 478 CA GLU A 35 16.586 -28.007 -30.012 1.00 41.11 C ATOM 479 C GLU A 35 15.775 -26.792 -29.570 1.00 42.14 C ATOM 480 O GLU A 35 16.335 -25.771 -29.171 1.00 14.04 O ATOM 481 CB GLU A 35 16.820 -27.954 -31.524 1.00 52.12 C ATOM 482 CG GLU A 35 17.469 -29.209 -32.083 1.00 23.45 C ATOM 483 CD GLU A 35 17.745 -29.109 -33.571 1.00 60.13 C ATOM 484 OE1 GLU A 35 16.838 -29.435 -34.366 1.00 13.23 O1- ATOM 485 OE2 GLU A 35 18.867 -28.706 -33.940 1.00 12.51 O ATOM 0 H GLU A 35 15.006 -29.383 -30.103 1.00 40.34 H new ATOM 0 HA GLU A 35 17.549 -27.986 -29.501 1.00 41.11 H new ATOM 0 HB2 GLU A 35 15.866 -27.794 -32.026 1.00 52.12 H new ATOM 0 HB3 GLU A 35 17.450 -27.095 -31.756 1.00 52.12 H new ATOM 0 HG2 GLU A 35 18.404 -29.396 -31.555 1.00 23.45 H new ATOM 0 HG3 GLU A 35 16.820 -30.064 -31.894 1.00 23.45 H new ATOM 492 N MET A 36 14.454 -26.911 -29.644 1.00 33.20 N ATOM 493 CA MET A 36 13.566 -25.823 -29.249 1.00 3.31 C ATOM 494 C MET A 36 13.023 -26.047 -27.842 1.00 44.42 C ATOM 495 O MET A 36 11.812 -26.054 -27.628 1.00 13.52 O ATOM 496 CB MET A 36 12.408 -25.697 -30.241 1.00 25.43 C ATOM 497 CG MET A 36 12.787 -24.991 -31.533 1.00 51.42 C ATOM 498 SD MET A 36 13.638 -26.077 -32.695 1.00 3.53 S ATOM 499 CE MET A 36 14.398 -24.877 -33.786 1.00 51.10 C ATOM 0 H MET A 36 13.974 -27.749 -29.973 1.00 33.20 H new ATOM 0 HA MET A 36 14.142 -24.898 -29.253 1.00 3.31 H new ATOM 0 HB2 MET A 36 12.033 -26.693 -30.477 1.00 25.43 H new ATOM 0 HB3 MET A 36 11.591 -25.154 -29.766 1.00 25.43 H new ATOM 0 HG2 MET A 36 11.887 -24.596 -32.004 1.00 51.42 H new ATOM 0 HG3 MET A 36 13.427 -24.139 -31.303 1.00 51.42 H new ATOM 0 HE1 MET A 36 14.962 -25.396 -34.561 1.00 51.10 H new ATOM 0 HE2 MET A 36 13.624 -24.265 -34.249 1.00 51.10 H new ATOM 0 HE3 MET A 36 15.071 -24.239 -33.213 1.00 51.10 H new ATOM 509 N MET A 37 13.928 -26.229 -26.886 1.00 71.20 N ATOM 510 CA MET A 37 13.539 -26.451 -25.498 1.00 3.25 C ATOM 511 C MET A 37 13.092 -25.148 -24.843 1.00 23.34 C ATOM 512 O MET A 37 13.886 -24.460 -24.201 1.00 74.32 O ATOM 513 CB MET A 37 14.702 -27.059 -24.711 1.00 11.53 C ATOM 514 CG MET A 37 14.258 -27.912 -23.533 1.00 13.30 C ATOM 515 SD MET A 37 15.516 -28.027 -22.247 1.00 24.21 S ATOM 516 CE MET A 37 15.312 -26.446 -21.431 1.00 55.23 C ATOM 0 H MET A 37 14.935 -26.227 -27.047 1.00 71.20 H new ATOM 0 HA MET A 37 12.700 -27.147 -25.489 1.00 3.25 H new ATOM 0 HB2 MET A 37 15.306 -27.668 -25.383 1.00 11.53 H new ATOM 0 HB3 MET A 37 15.343 -26.256 -24.347 1.00 11.53 H new ATOM 0 HG2 MET A 37 13.347 -27.492 -23.108 1.00 13.30 H new ATOM 0 HG3 MET A 37 14.012 -28.913 -23.886 1.00 13.30 H new ATOM 0 HE1 MET A 37 16.283 -26.083 -21.093 1.00 55.23 H new ATOM 0 HE2 MET A 37 14.880 -25.729 -22.129 1.00 55.23 H new ATOM 0 HE3 MET A 37 14.649 -26.562 -20.573 1.00 55.23 H new ATOM 526 N VAL A 38 11.815 -24.816 -25.008 1.00 42.54 N ATOM 527 CA VAL A 38 11.263 -23.595 -24.432 1.00 13.22 C ATOM 528 C VAL A 38 10.329 -23.911 -23.270 1.00 44.13 C ATOM 529 O VAL A 38 9.314 -23.242 -23.076 1.00 72.31 O ATOM 530 CB VAL A 38 10.495 -22.775 -25.485 1.00 4.42 C ATOM 531 CG1 VAL A 38 11.462 -22.103 -26.448 1.00 2.14 C ATOM 532 CG2 VAL A 38 9.511 -23.660 -26.236 1.00 70.50 C ATOM 0 H VAL A 38 11.144 -25.375 -25.535 1.00 42.54 H new ATOM 0 HA VAL A 38 12.106 -23.007 -24.069 1.00 13.22 H new ATOM 0 HB VAL A 38 9.930 -21.996 -24.972 1.00 4.42 H new ATOM 0 HG11 VAL A 38 10.901 -21.528 -27.185 1.00 2.14 H new ATOM 0 HG12 VAL A 38 12.123 -21.436 -25.894 1.00 2.14 H new ATOM 0 HG13 VAL A 38 12.056 -22.863 -26.956 1.00 2.14 H new ATOM 0 HG21 VAL A 38 8.977 -23.064 -26.976 1.00 70.50 H new ATOM 0 HG22 VAL A 38 10.053 -24.462 -26.738 1.00 70.50 H new ATOM 0 HG23 VAL A 38 8.797 -24.089 -25.533 1.00 70.50 H new ATOM 542 N GLY A 39 10.679 -24.935 -22.497 1.00 31.04 N ATOM 543 CA GLY A 39 9.861 -25.321 -21.361 1.00 30.31 C ATOM 544 C GLY A 39 10.082 -24.427 -20.158 1.00 42.01 C ATOM 545 O GLY A 39 10.684 -24.845 -19.169 1.00 72.02 O ATOM 0 H GLY A 39 11.514 -25.504 -22.637 1.00 31.04 H new ATOM 0 HA2 GLY A 39 8.810 -25.288 -21.646 1.00 30.31 H new ATOM 0 HA3 GLY A 39 10.085 -26.353 -21.089 1.00 30.31 H new ATOM 549 N ASN A 40 9.594 -23.194 -20.241 1.00 11.25 N ATOM 550 CA ASN A 40 9.744 -22.238 -19.149 1.00 54.44 C ATOM 551 C ASN A 40 8.421 -21.533 -18.859 1.00 3.04 C ATOM 552 O ASN A 40 7.485 -21.593 -19.656 1.00 62.31 O ATOM 553 CB ASN A 40 10.819 -21.205 -19.492 1.00 63.10 C ATOM 554 CG ASN A 40 12.221 -21.720 -19.224 1.00 1.14 C ATOM 555 OD1 ASN A 40 12.594 -21.965 -18.076 1.00 71.25 O ATOM 556 ND2 ASN A 40 13.002 -21.886 -20.284 1.00 2.43 N ATOM 0 H ASN A 40 9.092 -22.833 -21.052 1.00 11.25 H new ATOM 0 HA ASN A 40 10.048 -22.787 -18.257 1.00 54.44 H new ATOM 0 HB2 ASN A 40 10.731 -20.928 -20.543 1.00 63.10 H new ATOM 0 HB3 ASN A 40 10.649 -20.300 -18.908 1.00 63.10 H new ATOM 0 HD21 ASN A 40 13.955 -22.230 -20.166 1.00 2.43 H new ATOM 0 HD22 ASN A 40 12.649 -21.670 -21.216 1.00 2.43 H new ATOM 563 N CYS A 41 8.353 -20.867 -17.711 1.00 51.42 N ATOM 564 CA CYS A 41 7.146 -20.151 -17.314 1.00 20.30 C ATOM 565 C CYS A 41 7.464 -18.697 -16.975 1.00 31.30 C ATOM 566 O CYS A 41 8.422 -18.411 -16.258 1.00 40.32 O ATOM 567 CB CYS A 41 6.494 -20.835 -16.111 1.00 0.44 C ATOM 568 SG CYS A 41 6.253 -22.629 -16.318 1.00 55.12 S ATOM 0 H CYS A 41 9.119 -20.808 -17.040 1.00 51.42 H new ATOM 0 HA CYS A 41 6.451 -20.167 -18.153 1.00 20.30 H new ATOM 0 HB2 CYS A 41 7.111 -20.661 -15.229 1.00 0.44 H new ATOM 0 HB3 CYS A 41 5.527 -20.369 -15.921 1.00 0.44 H new ATOM 573 N MET A 42 6.651 -17.783 -17.494 1.00 53.30 N ATOM 574 CA MET A 42 6.845 -16.359 -17.246 1.00 21.52 C ATOM 575 C MET A 42 5.584 -15.734 -16.656 1.00 20.43 C ATOM 576 O MET A 42 4.532 -16.372 -16.596 1.00 34.13 O ATOM 577 CB MET A 42 7.226 -15.640 -18.541 1.00 53.43 C ATOM 578 CG MET A 42 8.684 -15.825 -18.931 1.00 41.14 C ATOM 579 SD MET A 42 8.928 -15.841 -20.718 1.00 53.01 S ATOM 580 CE MET A 42 8.693 -17.580 -21.076 1.00 72.33 C ATOM 0 H MET A 42 5.852 -18.003 -18.089 1.00 53.30 H new ATOM 0 HA MET A 42 7.656 -16.249 -16.526 1.00 21.52 H new ATOM 0 HB2 MET A 42 6.593 -16.005 -19.350 1.00 53.43 H new ATOM 0 HB3 MET A 42 7.020 -14.575 -18.430 1.00 53.43 H new ATOM 0 HG2 MET A 42 9.278 -15.022 -18.494 1.00 41.14 H new ATOM 0 HG3 MET A 42 9.053 -16.760 -18.509 1.00 41.14 H new ATOM 0 HE1 MET A 42 8.813 -17.751 -22.146 1.00 72.33 H new ATOM 0 HE2 MET A 42 9.432 -18.167 -20.530 1.00 72.33 H new ATOM 0 HE3 MET A 42 7.691 -17.882 -20.770 1.00 72.33 H new ATOM 590 N CYS A 43 5.696 -14.483 -16.223 1.00 74.21 N ATOM 591 CA CYS A 43 4.566 -13.772 -15.638 1.00 60.30 C ATOM 592 C CYS A 43 3.543 -13.400 -16.708 1.00 73.54 C ATOM 593 O CYS A 43 3.902 -13.081 -17.840 1.00 71.21 O ATOM 594 CB CYS A 43 5.047 -12.510 -14.918 1.00 43.12 C ATOM 595 SG CYS A 43 5.956 -12.838 -13.373 1.00 54.10 S ATOM 0 H CYS A 43 6.559 -13.940 -16.266 1.00 74.21 H new ATOM 0 HA CYS A 43 4.087 -14.435 -14.917 1.00 60.30 H new ATOM 0 HB2 CYS A 43 5.689 -11.942 -15.592 1.00 43.12 H new ATOM 0 HB3 CYS A 43 4.185 -11.881 -14.694 1.00 43.12 H new ATOM 600 N GLY A 44 2.266 -13.445 -16.340 1.00 14.33 N ATOM 601 CA GLY A 44 1.211 -13.112 -17.279 1.00 44.32 C ATOM 602 C GLY A 44 -0.057 -12.654 -16.586 1.00 23.01 C ATOM 603 O GLY A 44 -0.232 -12.834 -15.381 1.00 4.13 O ATOM 0 H GLY A 44 1.944 -13.706 -15.408 1.00 14.33 H new ATOM 0 HA2 GLY A 44 1.560 -12.326 -17.949 1.00 44.32 H new ATOM 0 HA3 GLY A 44 0.990 -13.983 -17.897 1.00 44.32 H new ATOM 607 N PRO A 45 -0.970 -12.044 -17.359 1.00 71.13 N ATOM 608 CA PRO A 45 -2.244 -11.546 -16.833 1.00 61.02 C ATOM 609 C PRO A 45 -3.189 -12.675 -16.437 1.00 2.25 C ATOM 610 O PRO A 45 -3.324 -13.667 -17.153 1.00 13.31 O ATOM 611 CB PRO A 45 -2.824 -10.750 -18.005 1.00 31.32 C ATOM 612 CG PRO A 45 -2.204 -11.355 -19.217 1.00 74.25 C ATOM 613 CD PRO A 45 -0.828 -11.796 -18.803 1.00 54.25 C ATOM 0 HA PRO A 45 -2.108 -10.958 -15.925 1.00 61.02 H new ATOM 0 HB2 PRO A 45 -3.911 -10.826 -18.036 1.00 31.32 H new ATOM 0 HB3 PRO A 45 -2.581 -9.691 -17.923 1.00 31.32 H new ATOM 0 HG2 PRO A 45 -2.793 -12.199 -19.576 1.00 74.25 H new ATOM 0 HG3 PRO A 45 -2.153 -10.632 -20.031 1.00 74.25 H new ATOM 0 HD2 PRO A 45 -0.516 -12.694 -19.336 1.00 54.25 H new ATOM 0 HD3 PRO A 45 -0.081 -11.029 -19.008 1.00 54.25 H new ATOM 621 N LYS A 46 -3.844 -12.518 -15.291 1.00 25.15 N ATOM 622 CA LYS A 46 -4.778 -13.523 -14.799 1.00 20.42 C ATOM 623 C LYS A 46 -6.208 -13.181 -15.205 1.00 33.01 C ATOM 624 O LYS A 46 -6.510 -12.039 -15.550 1.00 11.24 O ATOM 625 CB LYS A 46 -4.682 -13.636 -13.276 1.00 1.45 C ATOM 626 CG LYS A 46 -4.953 -12.330 -12.550 1.00 72.24 C ATOM 627 CD LYS A 46 -3.663 -11.644 -12.135 1.00 12.44 C ATOM 628 CE LYS A 46 -3.830 -10.134 -12.067 1.00 44.42 C ATOM 629 NZ LYS A 46 -4.282 -9.686 -10.720 1.00 24.24 N1+ ATOM 0 H LYS A 46 -3.745 -11.703 -14.686 1.00 25.15 H new ATOM 0 HA LYS A 46 -4.511 -14.481 -15.246 1.00 20.42 H new ATOM 0 HB2 LYS A 46 -5.392 -14.388 -12.931 1.00 1.45 H new ATOM 0 HB3 LYS A 46 -3.687 -13.991 -13.009 1.00 1.45 H new ATOM 0 HG2 LYS A 46 -5.527 -11.666 -13.196 1.00 72.24 H new ATOM 0 HG3 LYS A 46 -5.563 -12.523 -11.668 1.00 72.24 H new ATOM 0 HD2 LYS A 46 -3.347 -12.020 -11.162 1.00 12.44 H new ATOM 0 HD3 LYS A 46 -2.874 -11.892 -12.845 1.00 12.44 H new ATOM 0 HE2 LYS A 46 -2.883 -9.653 -12.311 1.00 44.42 H new ATOM 0 HE3 LYS A 46 -4.553 -9.814 -12.818 1.00 44.42 H new ATOM 0 HZ1 LYS A 46 -4.384 -8.651 -10.714 1.00 24.24 H new ATOM 0 HZ2 LYS A 46 -5.198 -10.125 -10.497 1.00 24.24 H new ATOM 0 HZ3 LYS A 46 -3.580 -9.968 -10.007 1.00 24.24 H new ATOM 643 N ALA A 47 -7.086 -14.177 -15.159 1.00 22.23 N ATOM 644 CA ALA A 47 -8.485 -13.981 -15.518 1.00 31.14 C ATOM 645 C ALA A 47 -9.395 -14.173 -14.310 1.00 12.32 C ATOM 646 O ALA A 47 -10.369 -13.440 -14.131 1.00 44.13 O ATOM 647 CB ALA A 47 -8.882 -14.933 -16.637 1.00 35.23 C ATOM 0 H ALA A 47 -6.853 -15.129 -14.876 1.00 22.23 H new ATOM 0 HA ALA A 47 -8.603 -12.956 -15.869 1.00 31.14 H new ATOM 0 HB1 ALA A 47 -9.929 -14.775 -16.895 1.00 35.23 H new ATOM 0 HB2 ALA A 47 -8.261 -14.745 -17.513 1.00 35.23 H new ATOM 0 HB3 ALA A 47 -8.741 -15.962 -16.306 1.00 35.23 H new