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 12 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 40 ASN : amide:sc= -0.0198 X(o=-0.02,f=0.15) USER MOD Set 2.1: A 15 ASN : amide:sc= -0.695 K(o=-1.3,f=-4.9) USER MOD Set 2.2: A 17 ASN : amide:sc= -0.579 K(o=-1.3,f=-2.6!) USER MOD Single : A 5 MET CE :methyl -153:sc= -0.276 (180deg=-2.07) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0151 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.0949 X(o=-0.095,f=-0.0032) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.053) 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= -0.521 X(o=-0.52,f=-0.99) 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 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -115:sc= 0.111 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N GLU A 3 6.697 -3.357 -5.207 1.00 43.42 N ATOM 35 CA GLU A 3 6.580 -3.117 -6.641 1.00 42.31 C ATOM 36 C GLU A 3 6.787 -4.409 -7.426 1.00 32.55 C ATOM 37 O GLU A 3 7.917 -4.777 -7.752 1.00 3.34 O ATOM 38 CB GLU A 3 7.595 -2.065 -7.090 1.00 44.03 C ATOM 39 CG GLU A 3 7.293 -0.669 -6.573 1.00 44.43 C ATOM 40 CD GLU A 3 6.240 0.044 -7.399 1.00 14.00 C ATOM 41 OE1 GLU A 3 6.204 -0.173 -8.628 1.00 60.41 O ATOM 42 OE2 GLU A 3 5.452 0.819 -6.816 1.00 34.25 O1- ATOM 0 HA GLU A 3 5.574 -2.747 -6.841 1.00 42.31 H new ATOM 0 HB2 GLU A 3 8.588 -2.362 -6.751 1.00 44.03 H new ATOM 0 HB3 GLU A 3 7.624 -2.042 -8.179 1.00 44.03 H new ATOM 0 HG2 GLU A 3 6.955 -0.734 -5.539 1.00 44.43 H new ATOM 0 HG3 GLU A 3 8.210 -0.079 -6.573 1.00 44.43 H new ATOM 49 N CYS A 4 5.690 -5.095 -7.728 1.00 44.43 N ATOM 50 CA CYS A 4 5.749 -6.345 -8.474 1.00 43.44 C ATOM 51 C CYS A 4 6.243 -6.106 -9.899 1.00 13.12 C ATOM 52 O CYS A 4 6.638 -4.995 -10.251 1.00 11.42 O ATOM 53 CB CYS A 4 4.371 -7.011 -8.506 1.00 71.32 C ATOM 54 SG CYS A 4 3.063 -5.976 -9.238 1.00 14.43 S ATOM 0 H CYS A 4 4.748 -4.805 -7.467 1.00 44.43 H new ATOM 0 HA CYS A 4 6.453 -7.006 -7.969 1.00 43.44 H new ATOM 0 HB2 CYS A 4 4.442 -7.941 -9.070 1.00 71.32 H new ATOM 0 HB3 CYS A 4 4.083 -7.276 -7.489 1.00 71.32 H new ATOM 59 N MET A 5 6.218 -7.156 -10.712 1.00 53.43 N ATOM 60 CA MET A 5 6.663 -7.060 -12.097 1.00 64.25 C ATOM 61 C MET A 5 5.514 -7.355 -13.057 1.00 74.04 C ATOM 62 O MET A 5 4.486 -7.905 -12.663 1.00 44.04 O ATOM 63 CB MET A 5 7.818 -8.030 -12.353 1.00 61.24 C ATOM 64 CG MET A 5 8.952 -7.903 -11.348 1.00 34.21 C ATOM 65 SD MET A 5 10.313 -9.034 -11.691 1.00 40.45 S ATOM 66 CE MET A 5 9.510 -10.616 -11.442 1.00 11.32 C ATOM 0 H MET A 5 5.894 -8.083 -10.436 1.00 53.43 H new ATOM 0 HA MET A 5 7.009 -6.041 -12.272 1.00 64.25 H new ATOM 0 HB2 MET A 5 7.436 -9.051 -12.331 1.00 61.24 H new ATOM 0 HB3 MET A 5 8.211 -7.858 -13.355 1.00 61.24 H new ATOM 0 HG2 MET A 5 9.325 -6.879 -11.355 1.00 34.21 H new ATOM 0 HG3 MET A 5 8.568 -8.096 -10.346 1.00 34.21 H new ATOM 0 HE1 MET A 5 10.251 -11.357 -11.143 1.00 11.32 H new ATOM 0 HE2 MET A 5 8.755 -10.522 -10.661 1.00 11.32 H new ATOM 0 HE3 MET A 5 9.034 -10.933 -12.370 1.00 11.32 H new ATOM 76 N THR A 6 5.695 -6.984 -14.321 1.00 41.24 N ATOM 77 CA THR A 6 4.675 -7.206 -15.338 1.00 50.54 C ATOM 78 C THR A 6 4.936 -8.498 -16.105 1.00 3.51 C ATOM 79 O THR A 6 5.928 -9.185 -15.863 1.00 45.04 O ATOM 80 CB THR A 6 4.609 -6.034 -16.334 1.00 32.04 C ATOM 81 OG1 THR A 6 5.931 -5.589 -16.655 1.00 72.12 O ATOM 82 CG2 THR A 6 3.805 -4.879 -15.757 1.00 74.52 C ATOM 0 H THR A 6 6.540 -6.528 -14.665 1.00 41.24 H new ATOM 0 HA THR A 6 3.721 -7.283 -14.817 1.00 50.54 H new ATOM 0 HB THR A 6 4.114 -6.383 -17.240 1.00 32.04 H new ATOM 0 HG1 THR A 6 5.880 -4.845 -17.290 1.00 72.12 H new ATOM 0 HG21 THR A 6 3.772 -4.062 -16.478 1.00 74.52 H new ATOM 0 HG22 THR A 6 2.790 -5.214 -15.541 1.00 74.52 H new ATOM 0 HG23 THR A 6 4.276 -4.532 -14.837 1.00 74.52 H new ATOM 90 N ASP A 7 4.041 -8.820 -17.032 1.00 50.52 N ATOM 91 CA ASP A 7 4.175 -10.028 -17.837 1.00 45.45 C ATOM 92 C ASP A 7 5.360 -9.916 -18.793 1.00 74.12 C ATOM 93 O ASP A 7 5.725 -8.821 -19.217 1.00 42.33 O ATOM 94 CB ASP A 7 2.891 -10.288 -18.626 1.00 52.12 C ATOM 95 CG ASP A 7 2.629 -9.222 -19.672 1.00 45.04 C ATOM 96 OD1 ASP A 7 2.414 -8.054 -19.286 1.00 31.12 O ATOM 97 OD2 ASP A 7 2.639 -9.555 -20.876 1.00 72.44 O1- ATOM 0 H ASP A 7 3.215 -8.261 -17.245 1.00 50.52 H new ATOM 0 HA ASP A 7 4.353 -10.865 -17.162 1.00 45.45 H new ATOM 0 HB2 ASP A 7 2.957 -11.261 -19.112 1.00 52.12 H new ATOM 0 HB3 ASP A 7 2.047 -10.332 -17.937 1.00 52.12 H new ATOM 102 N GLY A 8 5.956 -11.057 -19.125 1.00 25.13 N ATOM 103 CA GLY A 8 7.094 -11.063 -20.027 1.00 32.31 C ATOM 104 C GLY A 8 8.405 -11.300 -19.304 1.00 51.44 C ATOM 105 O GLY A 8 9.401 -11.684 -19.918 1.00 71.21 O ATOM 0 H GLY A 8 5.672 -11.976 -18.786 1.00 25.13 H new ATOM 0 HA2 GLY A 8 6.953 -11.838 -20.780 1.00 32.31 H new ATOM 0 HA3 GLY A 8 7.141 -10.110 -20.555 1.00 32.31 H new ATOM 109 N THR A 9 8.407 -11.068 -17.995 1.00 2.55 N ATOM 110 CA THR A 9 9.606 -11.255 -17.188 1.00 54.50 C ATOM 111 C THR A 9 9.643 -12.650 -16.572 1.00 5.11 C ATOM 112 O THR A 9 8.716 -13.054 -15.870 1.00 64.31 O ATOM 113 CB THR A 9 9.695 -10.207 -16.063 1.00 71.32 C ATOM 114 OG1 THR A 9 9.740 -8.890 -16.623 1.00 70.11 O ATOM 115 CG2 THR A 9 10.928 -10.439 -15.203 1.00 54.00 C ATOM 0 H THR A 9 7.591 -10.750 -17.471 1.00 2.55 H new ATOM 0 HA THR A 9 10.459 -11.133 -17.856 1.00 54.50 H new ATOM 0 HB THR A 9 8.810 -10.305 -15.435 1.00 71.32 H new ATOM 0 HG1 THR A 9 9.795 -8.229 -15.901 1.00 70.11 H new ATOM 0 HG21 THR A 9 10.969 -9.687 -14.415 1.00 54.00 H new ATOM 0 HG22 THR A 9 10.877 -11.431 -14.755 1.00 54.00 H new ATOM 0 HG23 THR A 9 11.822 -10.366 -15.822 1.00 54.00 H new ATOM 123 N VAL A 10 10.720 -13.381 -16.840 1.00 35.44 N ATOM 124 CA VAL A 10 10.878 -14.730 -16.310 1.00 45.31 C ATOM 125 C VAL A 10 10.671 -14.755 -14.800 1.00 44.22 C ATOM 126 O VAL A 10 11.085 -13.839 -14.089 1.00 62.21 O ATOM 127 CB VAL A 10 12.270 -15.301 -16.636 1.00 72.13 C ATOM 128 CG1 VAL A 10 12.426 -16.698 -16.052 1.00 62.50 C ATOM 129 CG2 VAL A 10 12.503 -15.314 -18.139 1.00 51.34 C ATOM 0 H VAL A 10 11.496 -13.062 -17.421 1.00 35.44 H new ATOM 0 HA VAL A 10 10.119 -15.349 -16.788 1.00 45.31 H new ATOM 0 HB VAL A 10 13.022 -14.657 -16.181 1.00 72.13 H new ATOM 0 HG11 VAL A 10 13.416 -17.085 -16.293 1.00 62.50 H new ATOM 0 HG12 VAL A 10 12.307 -16.655 -14.969 1.00 62.50 H new ATOM 0 HG13 VAL A 10 11.667 -17.356 -16.475 1.00 62.50 H new ATOM 0 HG21 VAL A 10 13.492 -15.721 -18.350 1.00 51.34 H new ATOM 0 HG22 VAL A 10 11.746 -15.933 -18.619 1.00 51.34 H new ATOM 0 HG23 VAL A 10 12.439 -14.297 -18.526 1.00 51.34 H new ATOM 139 N CYS A 11 10.027 -15.812 -14.314 1.00 12.15 N ATOM 140 CA CYS A 11 9.764 -15.959 -12.888 1.00 30.32 C ATOM 141 C CYS A 11 9.894 -17.417 -12.458 1.00 10.33 C ATOM 142 O CYS A 11 9.921 -18.322 -13.293 1.00 15.02 O ATOM 143 CB CYS A 11 8.365 -15.439 -12.550 1.00 15.03 C ATOM 144 SG CYS A 11 7.014 -16.373 -13.337 1.00 63.14 S ATOM 0 H CYS A 11 9.678 -16.579 -14.888 1.00 12.15 H new ATOM 0 HA CYS A 11 10.504 -15.371 -12.345 1.00 30.32 H new ATOM 0 HB2 CYS A 11 8.230 -15.467 -11.469 1.00 15.03 H new ATOM 0 HB3 CYS A 11 8.294 -14.394 -12.853 1.00 15.03 H new ATOM 149 N TYR A 12 9.973 -17.638 -11.150 1.00 44.13 N ATOM 150 CA TYR A 12 10.102 -18.985 -10.609 1.00 0.11 C ATOM 151 C TYR A 12 9.299 -19.134 -9.320 1.00 74.21 C ATOM 152 O TYR A 12 9.458 -18.352 -8.383 1.00 1.51 O ATOM 153 CB TYR A 12 11.573 -19.313 -10.347 1.00 24.32 C ATOM 154 CG TYR A 12 12.256 -19.998 -11.509 1.00 0.02 C ATOM 155 CD1 TYR A 12 12.856 -19.259 -12.521 1.00 53.52 C ATOM 156 CD2 TYR A 12 12.302 -21.384 -11.596 1.00 65.24 C ATOM 157 CE1 TYR A 12 13.481 -19.879 -13.585 1.00 2.34 C ATOM 158 CE2 TYR A 12 12.927 -22.013 -12.655 1.00 72.31 C ATOM 159 CZ TYR A 12 13.515 -21.256 -13.647 1.00 4.11 C ATOM 160 OH TYR A 12 14.136 -21.879 -14.705 1.00 13.10 O ATOM 0 H TYR A 12 9.950 -16.901 -10.445 1.00 44.13 H new ATOM 0 HA TYR A 12 9.706 -19.684 -11.345 1.00 0.11 H new ATOM 0 HB2 TYR A 12 12.106 -18.391 -10.115 1.00 24.32 H new ATOM 0 HB3 TYR A 12 11.643 -19.952 -9.467 1.00 24.32 H new ATOM 0 HD1 TYR A 12 12.833 -18.180 -12.475 1.00 53.52 H new ATOM 0 HD2 TYR A 12 11.841 -21.980 -10.822 1.00 65.24 H new ATOM 0 HE1 TYR A 12 13.940 -19.289 -14.364 1.00 2.34 H new ATOM 0 HE2 TYR A 12 12.955 -23.091 -12.706 1.00 72.31 H new ATOM 0 HH TYR A 12 14.071 -22.851 -14.596 1.00 13.10 H new ATOM 170 N ILE A 13 8.436 -20.143 -9.282 1.00 52.31 N ATOM 171 CA ILE A 13 7.609 -20.396 -8.108 1.00 74.23 C ATOM 172 C ILE A 13 8.467 -20.706 -6.887 1.00 32.24 C ATOM 173 O ILE A 13 8.028 -20.544 -5.748 1.00 73.10 O ATOM 174 CB ILE A 13 6.635 -21.566 -8.348 1.00 40.51 C ATOM 175 CG1 ILE A 13 5.861 -21.355 -9.650 1.00 14.55 C ATOM 176 CG2 ILE A 13 5.679 -21.707 -7.173 1.00 73.53 C ATOM 177 CD1 ILE A 13 5.082 -20.059 -9.686 1.00 42.45 C ATOM 0 H ILE A 13 8.291 -20.799 -10.050 1.00 52.31 H new ATOM 0 HA ILE A 13 7.036 -19.488 -7.924 1.00 74.23 H new ATOM 0 HB ILE A 13 7.211 -22.487 -8.436 1.00 40.51 H new ATOM 0 HG12 ILE A 13 6.560 -21.373 -10.486 1.00 14.55 H new ATOM 0 HG13 ILE A 13 5.172 -22.188 -9.793 1.00 14.55 H new ATOM 0 HG21 ILE A 13 4.997 -22.537 -7.356 1.00 73.53 H new ATOM 0 HG22 ILE A 13 6.247 -21.898 -6.263 1.00 73.53 H new ATOM 0 HG23 ILE A 13 5.107 -20.786 -7.057 1.00 73.53 H new ATOM 0 HD11 ILE A 13 4.558 -19.976 -10.638 1.00 42.45 H new ATOM 0 HD12 ILE A 13 4.358 -20.047 -8.871 1.00 42.45 H new ATOM 0 HD13 ILE A 13 5.768 -19.219 -9.575 1.00 42.45 H new ATOM 189 N HIS A 14 9.696 -21.151 -7.132 1.00 72.23 N ATOM 190 CA HIS A 14 10.619 -21.480 -6.051 1.00 63.03 C ATOM 191 C HIS A 14 11.762 -20.473 -5.986 1.00 52.10 C ATOM 192 O HIS A 14 12.890 -20.821 -5.642 1.00 74.11 O ATOM 193 CB HIS A 14 11.177 -22.890 -6.241 1.00 43.14 C ATOM 194 CG HIS A 14 11.529 -23.574 -4.956 1.00 25.13 C ATOM 195 ND1 HIS A 14 12.715 -24.251 -4.764 1.00 72.34 N ATOM 196 CD2 HIS A 14 10.845 -23.682 -3.793 1.00 61.22 C ATOM 197 CE1 HIS A 14 12.745 -24.746 -3.540 1.00 25.35 C ATOM 198 NE2 HIS A 14 11.621 -24.414 -2.930 1.00 60.40 N ATOM 0 H HIS A 14 10.075 -21.292 -8.068 1.00 72.23 H new ATOM 0 HA HIS A 14 10.068 -21.438 -5.111 1.00 63.03 H new ATOM 0 HB2 HIS A 14 10.443 -23.493 -6.775 1.00 43.14 H new ATOM 0 HB3 HIS A 14 12.065 -22.838 -6.871 1.00 43.14 H new ATOM 0 HD2 HIS A 14 9.869 -23.269 -3.583 1.00 61.22 H new ATOM 0 HE1 HIS A 14 13.551 -25.323 -3.111 1.00 25.35 H new ATOM 0 HE2 HIS A 14 11.371 -24.662 -1.973 1.00 60.40 H new ATOM 206 N ASN A 15 11.461 -19.222 -6.319 1.00 40.24 N ATOM 207 CA ASN A 15 12.465 -18.163 -6.300 1.00 62.35 C ATOM 208 C ASN A 15 11.968 -16.956 -5.510 1.00 0.52 C ATOM 209 O ASN A 15 12.486 -15.849 -5.654 1.00 14.32 O ATOM 210 CB ASN A 15 12.818 -17.741 -7.728 1.00 12.34 C ATOM 211 CG ASN A 15 14.026 -16.825 -7.778 1.00 21.33 C ATOM 212 OD1 ASN A 15 13.970 -15.736 -8.349 1.00 12.12 O ATOM 213 ND2 ASN A 15 15.127 -17.264 -7.177 1.00 4.23 N ATOM 0 H ASN A 15 10.531 -18.916 -6.605 1.00 40.24 H new ATOM 0 HA ASN A 15 13.358 -18.552 -5.811 1.00 62.35 H new ATOM 0 HB2 ASN A 15 13.014 -18.629 -8.329 1.00 12.34 H new ATOM 0 HB3 ASN A 15 11.963 -17.235 -8.176 1.00 12.34 H new ATOM 0 HD21 ASN A 15 15.971 -16.691 -7.177 1.00 4.23 H new ATOM 0 HD22 ASN A 15 15.128 -18.174 -6.716 1.00 4.23 H new ATOM 220 N HIS A 16 10.959 -17.179 -4.672 1.00 21.53 N ATOM 221 CA HIS A 16 10.392 -16.110 -3.857 1.00 5.04 C ATOM 222 C HIS A 16 10.024 -14.906 -4.720 1.00 15.21 C ATOM 223 O HIS A 16 10.061 -13.767 -4.259 1.00 64.14 O ATOM 224 CB HIS A 16 11.382 -15.690 -2.770 1.00 42.54 C ATOM 225 CG HIS A 16 11.405 -16.614 -1.592 1.00 41.41 C ATOM 226 ND1 HIS A 16 10.303 -16.851 -0.799 1.00 35.22 N ATOM 227 CD2 HIS A 16 12.406 -17.363 -1.074 1.00 2.23 C ATOM 228 CE1 HIS A 16 10.625 -17.704 0.157 1.00 40.44 C ATOM 229 NE2 HIS A 16 11.896 -18.031 0.012 1.00 23.44 N ATOM 0 H HIS A 16 10.518 -18.089 -4.540 1.00 21.53 H new ATOM 0 HA HIS A 16 9.485 -16.487 -3.385 1.00 5.04 H new ATOM 0 HB2 HIS A 16 12.382 -15.639 -3.201 1.00 42.54 H new ATOM 0 HB3 HIS A 16 11.130 -14.686 -2.429 1.00 42.54 H new ATOM 0 HD2 HIS A 16 13.418 -17.424 -1.446 1.00 2.23 H new ATOM 0 HE1 HIS A 16 9.962 -18.071 0.926 1.00 40.44 H new ATOM 0 HE2 HIS A 16 12.415 -18.675 0.609 1.00 23.44 H new ATOM 237 N ASN A 17 9.669 -15.169 -5.973 1.00 3.14 N ATOM 238 CA ASN A 17 9.295 -14.107 -6.900 1.00 11.04 C ATOM 239 C ASN A 17 7.805 -13.794 -6.796 1.00 52.30 C ATOM 240 O ASN A 17 6.963 -14.682 -6.932 1.00 63.50 O ATOM 241 CB ASN A 17 9.644 -14.508 -8.334 1.00 51.01 C ATOM 242 CG ASN A 17 11.112 -14.295 -8.653 1.00 34.15 C ATOM 243 OD1 ASN A 17 11.862 -13.754 -7.841 1.00 54.24 O ATOM 244 ND2 ASN A 17 11.527 -14.721 -9.839 1.00 35.03 N ATOM 0 H ASN A 17 9.632 -16.108 -6.370 1.00 3.14 H new ATOM 0 HA ASN A 17 9.856 -13.211 -6.633 1.00 11.04 H new ATOM 0 HB2 ASN A 17 9.390 -15.557 -8.487 1.00 51.01 H new ATOM 0 HB3 ASN A 17 9.036 -13.928 -9.029 1.00 51.01 H new ATOM 0 HD21 ASN A 17 12.504 -14.605 -10.109 1.00 35.03 H new ATOM 0 HD22 ASN A 17 10.869 -15.164 -10.480 1.00 35.03 H new ATOM 251 N ASP A 18 7.488 -12.527 -6.555 1.00 51.43 N ATOM 252 CA ASP A 18 6.100 -12.096 -6.435 1.00 64.53 C ATOM 253 C ASP A 18 5.686 -11.257 -7.640 1.00 73.24 C ATOM 254 O ASP A 18 6.111 -10.111 -7.788 1.00 50.11 O ATOM 255 CB ASP A 18 5.903 -11.295 -5.147 1.00 73.32 C ATOM 256 CG ASP A 18 6.373 -12.048 -3.918 1.00 14.45 C ATOM 257 OD1 ASP A 18 6.518 -13.286 -4.000 1.00 20.34 O1- ATOM 258 OD2 ASP A 18 6.596 -11.399 -2.875 1.00 55.02 O ATOM 0 H ASP A 18 8.173 -11.780 -6.439 1.00 51.43 H new ATOM 0 HA ASP A 18 5.470 -12.985 -6.401 1.00 64.53 H new ATOM 0 HB2 ASP A 18 6.446 -10.353 -5.222 1.00 73.32 H new ATOM 0 HB3 ASP A 18 4.848 -11.046 -5.035 1.00 73.32 H new ATOM 263 N CYS A 19 4.853 -11.835 -8.499 1.00 75.22 N ATOM 264 CA CYS A 19 4.381 -11.142 -9.692 1.00 73.43 C ATOM 265 C CYS A 19 2.882 -10.866 -9.604 1.00 20.43 C ATOM 266 O CYS A 19 2.095 -11.756 -9.281 1.00 74.30 O ATOM 267 CB CYS A 19 4.686 -11.970 -10.941 1.00 30.41 C ATOM 268 SG CYS A 19 6.240 -11.511 -11.776 1.00 52.10 S ATOM 0 H CYS A 19 4.491 -12.782 -8.391 1.00 75.22 H new ATOM 0 HA CYS A 19 4.904 -10.188 -9.759 1.00 73.43 H new ATOM 0 HB2 CYS A 19 4.732 -13.023 -10.663 1.00 30.41 H new ATOM 0 HB3 CYS A 19 3.862 -11.862 -11.646 1.00 30.41 H new ATOM 273 N CYS A 20 2.496 -9.629 -9.894 1.00 50.11 N ATOM 274 CA CYS A 20 1.094 -9.235 -9.848 1.00 31.34 C ATOM 275 C CYS A 20 0.234 -10.185 -10.680 1.00 20.44 C ATOM 276 O CYS A 20 -0.948 -10.375 -10.398 1.00 3.33 O ATOM 277 CB CYS A 20 0.928 -7.801 -10.358 1.00 2.50 C ATOM 278 SG CYS A 20 1.025 -6.533 -9.054 1.00 3.24 S ATOM 0 H CYS A 20 3.135 -8.881 -10.164 1.00 50.11 H new ATOM 0 HA CYS A 20 0.762 -9.286 -8.811 1.00 31.34 H new ATOM 0 HB2 CYS A 20 1.698 -7.600 -11.103 1.00 2.50 H new ATOM 0 HB3 CYS A 20 -0.034 -7.715 -10.863 1.00 2.50 H new ATOM 283 N GLY A 21 0.839 -10.778 -11.703 1.00 4.05 N ATOM 284 CA GLY A 21 0.116 -11.700 -12.559 1.00 14.51 C ATOM 285 C GLY A 21 0.436 -13.149 -12.251 1.00 60.30 C ATOM 286 O GLY A 21 1.291 -13.438 -11.415 1.00 2.41 O ATOM 0 H GLY A 21 1.817 -10.637 -11.955 1.00 4.05 H new ATOM 0 HA2 GLY A 21 -0.955 -11.535 -12.443 1.00 14.51 H new ATOM 0 HA3 GLY A 21 0.359 -11.491 -13.601 1.00 14.51 H new ATOM 290 N SER A 22 -0.254 -14.062 -12.928 1.00 34.21 N ATOM 291 CA SER A 22 -0.043 -15.490 -12.718 1.00 13.24 C ATOM 292 C SER A 22 0.914 -16.057 -13.762 1.00 33.30 C ATOM 293 O SER A 22 0.793 -15.768 -14.953 1.00 11.40 O ATOM 294 CB SER A 22 -1.377 -16.238 -12.772 1.00 62.32 C ATOM 295 OG SER A 22 -1.890 -16.458 -11.470 1.00 63.51 O ATOM 0 H SER A 22 -0.963 -13.838 -13.626 1.00 34.21 H new ATOM 0 HA SER A 22 0.401 -15.625 -11.732 1.00 13.24 H new ATOM 0 HB2 SER A 22 -2.096 -15.665 -13.358 1.00 62.32 H new ATOM 0 HB3 SER A 22 -1.242 -17.193 -13.279 1.00 62.32 H new ATOM 0 HG SER A 22 -2.743 -16.936 -11.531 1.00 63.51 H new ATOM 301 N CYS A 23 1.865 -16.865 -13.308 1.00 2.02 N ATOM 302 CA CYS A 23 2.843 -17.474 -14.200 1.00 53.42 C ATOM 303 C CYS A 23 2.187 -18.524 -15.092 1.00 53.25 C ATOM 304 O CYS A 23 1.504 -19.427 -14.607 1.00 73.54 O ATOM 305 CB CYS A 23 3.976 -18.111 -13.392 1.00 75.30 C ATOM 306 SG CYS A 23 5.201 -16.919 -12.762 1.00 34.41 S ATOM 0 H CYS A 23 1.979 -17.114 -12.325 1.00 2.02 H new ATOM 0 HA CYS A 23 3.255 -16.690 -14.835 1.00 53.42 H new ATOM 0 HB2 CYS A 23 3.547 -18.654 -12.550 1.00 75.30 H new ATOM 0 HB3 CYS A 23 4.486 -18.844 -14.017 1.00 75.30 H new ATOM 311 N LEU A 24 2.400 -18.400 -16.397 1.00 23.14 N ATOM 312 CA LEU A 24 1.830 -19.338 -17.358 1.00 53.44 C ATOM 313 C LEU A 24 2.924 -20.167 -18.025 1.00 2.44 C ATOM 314 O LEU A 24 3.767 -19.634 -18.748 1.00 53.31 O ATOM 315 CB LEU A 24 1.025 -18.587 -18.419 1.00 12.13 C ATOM 316 CG LEU A 24 -0.291 -17.967 -17.950 1.00 65.41 C ATOM 317 CD1 LEU A 24 -0.991 -17.263 -19.102 1.00 34.43 C ATOM 318 CD2 LEU A 24 -1.196 -19.031 -17.345 1.00 1.12 C ATOM 0 H LEU A 24 2.963 -17.659 -16.814 1.00 23.14 H new ATOM 0 HA LEU A 24 1.166 -20.013 -16.818 1.00 53.44 H new ATOM 0 HB2 LEU A 24 1.651 -17.794 -18.828 1.00 12.13 H new ATOM 0 HB3 LEU A 24 0.808 -19.275 -19.236 1.00 12.13 H new ATOM 0 HG LEU A 24 -0.068 -17.227 -17.181 1.00 65.41 H new ATOM 0 HD11 LEU A 24 -1.926 -16.828 -18.748 1.00 34.43 H new ATOM 0 HD12 LEU A 24 -0.348 -16.474 -19.491 1.00 34.43 H new ATOM 0 HD13 LEU A 24 -1.202 -17.982 -19.894 1.00 34.43 H new ATOM 0 HD21 LEU A 24 -2.128 -18.572 -17.016 1.00 1.12 H new ATOM 0 HD22 LEU A 24 -1.411 -19.794 -18.093 1.00 1.12 H new ATOM 0 HD23 LEU A 24 -0.697 -19.490 -16.491 1.00 1.12 H new ATOM 330 N CYS A 25 2.903 -21.472 -17.779 1.00 10.23 N ATOM 331 CA CYS A 25 3.891 -22.376 -18.357 1.00 73.45 C ATOM 332 C CYS A 25 3.450 -22.853 -19.736 1.00 14.21 C ATOM 333 O CYS A 25 2.328 -23.330 -19.911 1.00 1.11 O ATOM 334 CB CYS A 25 4.114 -23.576 -17.436 1.00 10.14 C ATOM 335 SG CYS A 25 4.425 -23.132 -15.696 1.00 23.30 S ATOM 0 H CYS A 25 2.212 -21.928 -17.183 1.00 10.23 H new ATOM 0 HA CYS A 25 4.828 -21.830 -18.464 1.00 73.45 H new ATOM 0 HB2 CYS A 25 3.239 -24.224 -17.483 1.00 10.14 H new ATOM 0 HB3 CYS A 25 4.959 -24.154 -17.809 1.00 10.14 H new ATOM 340 N SER A 26 4.340 -22.724 -20.715 1.00 61.13 N ATOM 341 CA SER A 26 4.042 -23.139 -22.080 1.00 53.35 C ATOM 342 C SER A 26 4.318 -24.628 -22.267 1.00 42.00 C ATOM 343 O SER A 26 5.464 -25.071 -22.206 1.00 34.25 O ATOM 344 CB SER A 26 4.872 -22.326 -23.076 1.00 42.23 C ATOM 345 OG SER A 26 5.170 -23.088 -24.233 1.00 32.23 O ATOM 0 H SER A 26 5.274 -22.335 -20.587 1.00 61.13 H new ATOM 0 HA SER A 26 2.984 -22.957 -22.266 1.00 53.35 H new ATOM 0 HB2 SER A 26 4.326 -21.426 -23.360 1.00 42.23 H new ATOM 0 HB3 SER A 26 5.798 -22.001 -22.602 1.00 42.23 H new ATOM 0 HG SER A 26 5.700 -22.546 -24.854 1.00 32.23 H new ATOM 351 N ASN A 27 3.256 -25.395 -22.497 1.00 31.55 N ATOM 352 CA ASN A 27 3.382 -26.834 -22.693 1.00 65.22 C ATOM 353 C ASN A 27 2.991 -27.227 -24.114 1.00 62.51 C ATOM 354 O ASN A 27 2.542 -28.345 -24.361 1.00 34.41 O ATOM 355 CB ASN A 27 2.509 -27.585 -21.686 1.00 75.12 C ATOM 356 CG ASN A 27 2.799 -29.074 -21.666 1.00 35.42 C ATOM 357 OD1 ASN A 27 3.957 -29.491 -21.701 1.00 52.13 O ATOM 358 ND2 ASN A 27 1.747 -29.881 -21.607 1.00 23.40 N ATOM 0 H ASN A 27 2.300 -25.044 -22.552 1.00 31.55 H new ATOM 0 HA ASN A 27 4.425 -27.107 -22.534 1.00 65.22 H new ATOM 0 HB2 ASN A 27 2.671 -27.173 -20.690 1.00 75.12 H new ATOM 0 HB3 ASN A 27 1.459 -27.425 -21.930 1.00 75.12 H new ATOM 0 HD21 ASN A 27 1.880 -30.892 -21.589 1.00 23.40 H new ATOM 0 HD22 ASN A 27 0.805 -29.490 -21.580 1.00 23.40 H new ATOM 365 N GLY A 28 3.167 -26.296 -25.049 1.00 2.33 N ATOM 366 CA GLY A 28 2.830 -26.564 -26.435 1.00 41.52 C ATOM 367 C GLY A 28 3.470 -27.836 -26.953 1.00 61.33 C ATOM 368 O GLY A 28 4.347 -28.419 -26.315 1.00 15.32 O ATOM 0 H GLY A 28 3.537 -25.362 -24.871 1.00 2.33 H new ATOM 0 HA2 GLY A 28 1.747 -26.640 -26.534 1.00 41.52 H new ATOM 0 HA3 GLY A 28 3.149 -25.724 -27.052 1.00 41.52 H new ATOM 372 N PRO A 29 3.028 -28.286 -28.137 1.00 41.02 N ATOM 373 CA PRO A 29 3.549 -29.502 -28.766 1.00 51.22 C ATOM 374 C PRO A 29 4.983 -29.333 -29.256 1.00 63.10 C ATOM 375 O PRO A 29 5.327 -28.314 -29.856 1.00 3.53 O ATOM 376 CB PRO A 29 2.603 -29.724 -29.948 1.00 54.41 C ATOM 377 CG PRO A 29 2.068 -28.370 -30.264 1.00 21.41 C ATOM 378 CD PRO A 29 1.984 -27.641 -28.952 1.00 14.13 C ATOM 0 HA PRO A 29 3.584 -30.338 -28.068 1.00 51.22 H new ATOM 0 HB2 PRO A 29 3.129 -30.151 -30.802 1.00 54.41 H new ATOM 0 HB3 PRO A 29 1.802 -30.416 -29.689 1.00 54.41 H new ATOM 0 HG2 PRO A 29 2.722 -27.845 -30.961 1.00 21.41 H new ATOM 0 HG3 PRO A 29 1.088 -28.438 -30.736 1.00 21.41 H new ATOM 0 HD2 PRO A 29 2.170 -26.574 -29.072 1.00 14.13 H new ATOM 0 HD3 PRO A 29 0.999 -27.743 -28.498 1.00 14.13 H new ATOM 386 N ILE A 30 5.815 -30.337 -28.996 1.00 1.03 N ATOM 387 CA ILE A 30 7.212 -30.298 -29.413 1.00 72.23 C ATOM 388 C ILE A 30 7.556 -31.495 -30.293 1.00 24.03 C ATOM 389 O ILE A 30 7.466 -32.643 -29.860 1.00 12.53 O ATOM 390 CB ILE A 30 8.160 -30.276 -28.200 1.00 62.41 C ATOM 391 CG1 ILE A 30 7.835 -31.433 -27.251 1.00 43.43 C ATOM 392 CG2 ILE A 30 8.061 -28.944 -27.473 1.00 74.31 C ATOM 393 CD1 ILE A 30 8.997 -32.378 -27.032 1.00 21.22 C ATOM 0 H ILE A 30 5.546 -31.186 -28.499 1.00 1.03 H new ATOM 0 HA ILE A 30 7.346 -29.380 -29.985 1.00 72.23 H new ATOM 0 HB ILE A 30 9.183 -30.398 -28.555 1.00 62.41 H new ATOM 0 HG12 ILE A 30 7.521 -31.027 -26.290 1.00 43.43 H new ATOM 0 HG13 ILE A 30 6.991 -31.994 -27.651 1.00 43.43 H new ATOM 0 HG21 ILE A 30 8.737 -28.945 -26.618 1.00 74.31 H new ATOM 0 HG22 ILE A 30 8.336 -28.137 -28.152 1.00 74.31 H new ATOM 0 HG23 ILE A 30 7.039 -28.794 -27.126 1.00 74.31 H new ATOM 0 HD11 ILE A 30 8.696 -33.173 -26.350 1.00 21.22 H new ATOM 0 HD12 ILE A 30 9.297 -32.813 -27.985 1.00 21.22 H new ATOM 0 HD13 ILE A 30 9.836 -31.830 -26.603 1.00 21.22 H new ATOM 405 N ALA A 31 7.953 -31.217 -31.530 1.00 23.24 N ATOM 406 CA ALA A 31 8.316 -32.270 -32.471 1.00 22.04 C ATOM 407 C ALA A 31 9.826 -32.468 -32.519 1.00 72.14 C ATOM 408 O ALA A 31 10.311 -33.577 -32.746 1.00 23.52 O ATOM 409 CB ALA A 31 7.779 -31.947 -33.858 1.00 20.13 C ATOM 0 H ALA A 31 8.032 -30.271 -31.904 1.00 23.24 H new ATOM 0 HA ALA A 31 7.866 -33.201 -32.127 1.00 22.04 H new ATOM 0 HB1 ALA A 31 8.058 -32.742 -34.550 1.00 20.13 H new ATOM 0 HB2 ALA A 31 6.693 -31.865 -33.818 1.00 20.13 H new ATOM 0 HB3 ALA A 31 8.202 -31.003 -34.201 1.00 20.13 H new ATOM 415 N ARG A 32 10.567 -31.385 -32.303 1.00 62.12 N ATOM 416 CA ARG A 32 12.024 -31.439 -32.323 1.00 71.31 C ATOM 417 C ARG A 32 12.610 -30.798 -31.070 1.00 42.31 C ATOM 418 O ARG A 32 13.158 -29.696 -31.104 1.00 65.23 O ATOM 419 CB ARG A 32 12.565 -30.736 -33.570 1.00 15.41 C ATOM 420 CG ARG A 32 12.020 -31.299 -34.872 1.00 13.51 C ATOM 421 CD ARG A 32 12.682 -30.654 -36.078 1.00 70.12 C ATOM 422 NE ARG A 32 11.890 -30.821 -37.293 1.00 12.22 N ATOM 423 CZ ARG A 32 12.174 -30.221 -38.445 1.00 14.15 C ATOM 424 NH1 ARG A 32 13.227 -29.420 -38.537 1.00 73.00 N1+ ATOM 425 NH2 ARG A 32 11.404 -30.423 -39.507 1.00 14.44 N ATOM 0 H ARG A 32 10.182 -30.460 -32.112 1.00 62.12 H new ATOM 0 HA ARG A 32 12.323 -32.487 -32.347 1.00 71.31 H new ATOM 0 HB2 ARG A 32 12.322 -29.675 -33.513 1.00 15.41 H new ATOM 0 HB3 ARG A 32 13.652 -30.814 -33.577 1.00 15.41 H new ATOM 0 HG2 ARG A 32 12.182 -32.377 -34.900 1.00 13.51 H new ATOM 0 HG3 ARG A 32 10.943 -31.137 -34.917 1.00 13.51 H new ATOM 0 HD2 ARG A 32 12.830 -29.591 -35.885 1.00 70.12 H new ATOM 0 HD3 ARG A 32 13.669 -31.091 -36.226 1.00 70.12 H new ATOM 0 HE ARG A 32 11.074 -31.432 -37.256 1.00 12.22 H new ATOM 0 HH11 ARG A 32 13.821 -29.263 -37.723 1.00 73.00 H new ATOM 0 HH12 ARG A 32 13.443 -28.961 -39.422 1.00 73.00 H new ATOM 0 HH21 ARG A 32 10.594 -31.039 -39.440 1.00 14.44 H new ATOM 0 HH22 ARG A 32 11.623 -29.962 -40.390 1.00 14.44 H new ATOM 439 N PRO A 33 12.492 -31.502 -29.934 1.00 32.23 N ATOM 440 CA PRO A 33 13.003 -31.020 -28.648 1.00 2.14 C ATOM 441 C PRO A 33 14.527 -31.009 -28.597 1.00 14.55 C ATOM 442 O PRO A 33 15.124 -30.364 -27.735 1.00 74.31 O ATOM 443 CB PRO A 33 12.443 -32.030 -27.642 1.00 35.14 C ATOM 444 CG PRO A 33 12.228 -33.274 -28.434 1.00 24.00 C ATOM 445 CD PRO A 33 11.851 -32.822 -29.818 1.00 4.22 C ATOM 0 HA PRO A 33 12.704 -29.990 -28.451 1.00 2.14 H new ATOM 0 HB2 PRO A 33 13.140 -32.199 -26.821 1.00 35.14 H new ATOM 0 HB3 PRO A 33 11.511 -31.675 -27.202 1.00 35.14 H new ATOM 0 HG2 PRO A 33 13.131 -33.885 -28.455 1.00 24.00 H new ATOM 0 HG3 PRO A 33 11.440 -33.885 -27.995 1.00 24.00 H new ATOM 0 HD2 PRO A 33 12.214 -33.513 -30.579 1.00 4.22 H new ATOM 0 HD3 PRO A 33 10.770 -32.755 -29.938 1.00 4.22 H new ATOM 453 N TRP A 34 15.151 -31.725 -29.526 1.00 33.05 N ATOM 454 CA TRP A 34 16.606 -31.795 -29.587 1.00 31.33 C ATOM 455 C TRP A 34 17.196 -30.472 -30.059 1.00 21.13 C ATOM 456 O TRP A 34 18.293 -30.091 -29.651 1.00 23.32 O ATOM 457 CB TRP A 34 17.043 -32.924 -30.521 1.00 2.20 C ATOM 458 CG TRP A 34 17.007 -34.277 -29.877 1.00 14.43 C ATOM 459 CD1 TRP A 34 15.897 -35.004 -29.558 1.00 52.20 C ATOM 460 CD2 TRP A 34 18.134 -35.063 -29.471 1.00 55.22 C ATOM 461 NE1 TRP A 34 16.264 -36.195 -28.977 1.00 22.22 N ATOM 462 CE2 TRP A 34 17.631 -36.255 -28.913 1.00 1.31 C ATOM 463 CE3 TRP A 34 19.517 -34.875 -29.525 1.00 20.21 C ATOM 464 CZ2 TRP A 34 18.465 -37.252 -28.415 1.00 51.34 C ATOM 465 CZ3 TRP A 34 20.343 -35.867 -29.029 1.00 41.34 C ATOM 466 CH2 TRP A 34 19.815 -37.043 -28.481 1.00 64.00 C ATOM 0 H TRP A 34 14.672 -32.265 -30.247 1.00 33.05 H new ATOM 0 HA TRP A 34 16.977 -31.998 -28.583 1.00 31.33 H new ATOM 0 HB2 TRP A 34 16.397 -32.930 -31.399 1.00 2.20 H new ATOM 0 HB3 TRP A 34 18.055 -32.724 -30.872 1.00 2.20 H new ATOM 0 HD1 TRP A 34 14.879 -34.690 -29.736 1.00 52.20 H new ATOM 0 HE1 TRP A 34 15.623 -36.916 -28.647 1.00 22.22 H new ATOM 0 HE3 TRP A 34 19.933 -33.972 -29.946 1.00 20.21 H new ATOM 0 HZ2 TRP A 34 18.060 -38.159 -27.991 1.00 51.34 H new ATOM 0 HZ3 TRP A 34 21.414 -35.733 -29.065 1.00 41.34 H new ATOM 0 HH2 TRP A 34 20.487 -37.799 -28.103 1.00 64.00 H new ATOM 477 N GLU A 35 16.462 -29.773 -30.919 1.00 40.34 N ATOM 478 CA GLU A 35 16.914 -28.491 -31.446 1.00 41.11 C ATOM 479 C GLU A 35 16.185 -27.336 -30.767 1.00 42.14 C ATOM 480 O GLU A 35 16.754 -26.265 -30.562 1.00 14.04 O ATOM 481 CB GLU A 35 16.693 -28.430 -32.959 1.00 52.12 C ATOM 482 CG GLU A 35 17.475 -29.479 -33.731 1.00 23.45 C ATOM 483 CD GLU A 35 16.714 -30.782 -33.878 1.00 60.13 C ATOM 484 OE1 GLU A 35 15.712 -30.805 -34.624 1.00 12.51 O ATOM 485 OE2 GLU A 35 17.120 -31.781 -33.247 1.00 13.23 O1- ATOM 0 H GLU A 35 15.551 -30.073 -31.266 1.00 40.34 H new ATOM 0 HA GLU A 35 17.980 -28.397 -31.238 1.00 41.11 H new ATOM 0 HB2 GLU A 35 15.630 -28.554 -33.168 1.00 52.12 H new ATOM 0 HB3 GLU A 35 16.975 -27.441 -33.319 1.00 52.12 H new ATOM 0 HG2 GLU A 35 17.718 -29.091 -34.720 1.00 23.45 H new ATOM 0 HG3 GLU A 35 18.420 -29.670 -33.222 1.00 23.45 H new ATOM 492 N MET A 36 14.922 -27.563 -30.421 1.00 33.20 N ATOM 493 CA MET A 36 14.115 -26.542 -29.765 1.00 3.31 C ATOM 494 C MET A 36 13.485 -27.085 -28.486 1.00 44.42 C ATOM 495 O MET A 36 12.418 -27.696 -28.520 1.00 13.52 O ATOM 496 CB MET A 36 13.024 -26.038 -30.711 1.00 25.43 C ATOM 497 CG MET A 36 13.557 -25.533 -32.040 1.00 51.42 C ATOM 498 SD MET A 36 14.202 -23.852 -31.936 1.00 3.53 S ATOM 499 CE MET A 36 12.900 -22.937 -32.757 1.00 51.10 C ATOM 0 H MET A 36 14.436 -28.445 -30.584 1.00 33.20 H new ATOM 0 HA MET A 36 14.769 -25.711 -29.502 1.00 3.31 H new ATOM 0 HB2 MET A 36 12.315 -26.845 -30.896 1.00 25.43 H new ATOM 0 HB3 MET A 36 12.473 -25.235 -30.221 1.00 25.43 H new ATOM 0 HG2 MET A 36 14.346 -26.200 -32.388 1.00 51.42 H new ATOM 0 HG3 MET A 36 12.760 -25.567 -32.783 1.00 51.42 H new ATOM 0 HE1 MET A 36 13.154 -21.877 -32.772 1.00 51.10 H new ATOM 0 HE2 MET A 36 12.790 -23.299 -33.779 1.00 51.10 H new ATOM 0 HE3 MET A 36 11.962 -23.077 -32.220 1.00 51.10 H new ATOM 509 N MET A 37 14.153 -26.857 -27.359 1.00 71.20 N ATOM 510 CA MET A 37 13.657 -27.324 -26.070 1.00 3.25 C ATOM 511 C MET A 37 13.175 -26.154 -25.218 1.00 23.34 C ATOM 512 O MET A 37 13.973 -25.334 -24.762 1.00 74.32 O ATOM 513 CB MET A 37 14.750 -28.094 -25.327 1.00 11.53 C ATOM 514 CG MET A 37 14.258 -28.785 -24.067 1.00 13.30 C ATOM 515 SD MET A 37 13.561 -30.416 -24.396 1.00 24.21 S ATOM 516 CE MET A 37 15.001 -31.454 -24.151 1.00 55.23 C ATOM 0 H MET A 37 15.038 -26.352 -27.313 1.00 71.20 H new ATOM 0 HA MET A 37 12.814 -27.990 -26.253 1.00 3.25 H new ATOM 0 HB2 MET A 37 15.177 -28.840 -25.997 1.00 11.53 H new ATOM 0 HB3 MET A 37 15.553 -27.405 -25.064 1.00 11.53 H new ATOM 0 HG2 MET A 37 15.085 -28.883 -23.364 1.00 13.30 H new ATOM 0 HG3 MET A 37 13.504 -28.162 -23.587 1.00 13.30 H new ATOM 0 HE1 MET A 37 14.731 -32.497 -24.319 1.00 55.23 H new ATOM 0 HE2 MET A 37 15.782 -31.164 -24.853 1.00 55.23 H new ATOM 0 HE3 MET A 37 15.367 -31.334 -23.131 1.00 55.23 H new ATOM 526 N VAL A 38 11.864 -26.083 -25.006 1.00 42.54 N ATOM 527 CA VAL A 38 11.277 -25.015 -24.207 1.00 13.22 C ATOM 528 C VAL A 38 10.374 -25.577 -23.114 1.00 44.13 C ATOM 529 O VAL A 38 9.643 -26.541 -23.334 1.00 72.31 O ATOM 530 CB VAL A 38 10.460 -24.044 -25.082 1.00 4.42 C ATOM 531 CG1 VAL A 38 9.383 -24.795 -25.848 1.00 2.14 C ATOM 532 CG2 VAL A 38 9.850 -22.943 -24.228 1.00 70.50 C ATOM 0 H VAL A 38 11.189 -26.752 -25.377 1.00 42.54 H new ATOM 0 HA VAL A 38 12.104 -24.473 -23.748 1.00 13.22 H new ATOM 0 HB VAL A 38 11.131 -23.581 -25.806 1.00 4.42 H new ATOM 0 HG11 VAL A 38 8.816 -24.094 -26.460 1.00 2.14 H new ATOM 0 HG12 VAL A 38 9.848 -25.544 -26.490 1.00 2.14 H new ATOM 0 HG13 VAL A 38 8.712 -25.287 -25.144 1.00 2.14 H new ATOM 0 HG21 VAL A 38 9.277 -22.266 -24.862 1.00 70.50 H new ATOM 0 HG22 VAL A 38 9.192 -23.385 -23.480 1.00 70.50 H new ATOM 0 HG23 VAL A 38 10.644 -22.387 -23.729 1.00 70.50 H new ATOM 542 N GLY A 39 10.432 -24.967 -21.934 1.00 31.04 N ATOM 543 CA GLY A 39 9.616 -25.421 -20.823 1.00 30.31 C ATOM 544 C GLY A 39 9.710 -24.503 -19.621 1.00 42.01 C ATOM 545 O GLY A 39 9.697 -24.961 -18.480 1.00 72.02 O ATOM 0 H GLY A 39 11.030 -24.167 -21.728 1.00 31.04 H new ATOM 0 HA2 GLY A 39 8.577 -25.489 -21.144 1.00 30.31 H new ATOM 0 HA3 GLY A 39 9.927 -26.425 -20.535 1.00 30.31 H new ATOM 549 N ASN A 40 9.806 -23.203 -19.878 1.00 11.25 N ATOM 550 CA ASN A 40 9.905 -22.217 -18.807 1.00 54.44 C ATOM 551 C ASN A 40 8.557 -21.548 -18.557 1.00 3.04 C ATOM 552 O ASN A 40 7.634 -21.666 -19.363 1.00 62.31 O ATOM 553 CB ASN A 40 10.956 -21.160 -19.154 1.00 63.10 C ATOM 554 CG ASN A 40 12.366 -21.622 -18.841 1.00 1.14 C ATOM 555 OD1 ASN A 40 13.180 -21.820 -19.742 1.00 71.25 O ATOM 556 ND2 ASN A 40 12.660 -21.795 -17.557 1.00 2.43 N ATOM 0 H ASN A 40 9.817 -22.807 -20.818 1.00 11.25 H new ATOM 0 HA ASN A 40 10.207 -22.735 -17.897 1.00 54.44 H new ATOM 0 HB2 ASN A 40 10.884 -20.914 -20.213 1.00 63.10 H new ATOM 0 HB3 ASN A 40 10.745 -20.246 -18.599 1.00 63.10 H new ATOM 0 HD21 ASN A 40 13.593 -22.104 -17.285 1.00 2.43 H new ATOM 0 HD22 ASN A 40 11.953 -21.619 -16.844 1.00 2.43 H new ATOM 563 N CYS A 41 8.452 -20.845 -17.435 1.00 51.42 N ATOM 564 CA CYS A 41 7.217 -20.155 -17.077 1.00 20.30 C ATOM 565 C CYS A 41 7.482 -18.680 -16.790 1.00 31.30 C ATOM 566 O CYS A 41 8.341 -18.339 -15.978 1.00 40.32 O ATOM 567 CB CYS A 41 6.575 -20.816 -15.857 1.00 0.44 C ATOM 568 SG CYS A 41 6.465 -22.632 -15.965 1.00 55.12 S ATOM 0 H CYS A 41 9.207 -20.737 -16.757 1.00 51.42 H new ATOM 0 HA CYS A 41 6.532 -20.225 -17.922 1.00 20.30 H new ATOM 0 HB2 CYS A 41 7.149 -20.550 -14.969 1.00 0.44 H new ATOM 0 HB3 CYS A 41 5.573 -20.410 -15.723 1.00 0.44 H new ATOM 573 N MET A 42 6.736 -17.809 -17.463 1.00 53.30 N ATOM 574 CA MET A 42 6.889 -16.370 -17.280 1.00 21.52 C ATOM 575 C MET A 42 5.619 -15.759 -16.697 1.00 20.43 C ATOM 576 O MET A 42 4.562 -16.391 -16.687 1.00 34.13 O ATOM 577 CB MET A 42 7.227 -15.698 -18.611 1.00 53.43 C ATOM 578 CG MET A 42 8.600 -16.069 -19.149 1.00 41.14 C ATOM 579 SD MET A 42 8.555 -17.508 -20.234 1.00 53.01 S ATOM 580 CE MET A 42 10.064 -17.274 -21.171 1.00 72.33 C ATOM 0 H MET A 42 6.020 -18.075 -18.139 1.00 53.30 H new ATOM 0 HA MET A 42 7.707 -16.203 -16.579 1.00 21.52 H new ATOM 0 HB2 MET A 42 6.472 -15.970 -19.348 1.00 53.43 H new ATOM 0 HB3 MET A 42 7.175 -14.616 -18.486 1.00 53.43 H new ATOM 0 HG2 MET A 42 9.014 -15.221 -19.694 1.00 41.14 H new ATOM 0 HG3 MET A 42 9.271 -16.269 -18.314 1.00 41.14 H new ATOM 0 HE1 MET A 42 10.177 -18.088 -21.887 1.00 72.33 H new ATOM 0 HE2 MET A 42 10.017 -16.325 -21.705 1.00 72.33 H new ATOM 0 HE3 MET A 42 10.917 -17.267 -20.492 1.00 72.33 H new ATOM 590 N CYS A 43 5.730 -14.527 -16.211 1.00 74.21 N ATOM 591 CA CYS A 43 4.591 -13.831 -15.625 1.00 60.30 C ATOM 592 C CYS A 43 3.569 -13.463 -16.697 1.00 73.54 C ATOM 593 O CYS A 43 3.928 -13.128 -17.825 1.00 71.21 O ATOM 594 CB CYS A 43 5.058 -12.570 -14.896 1.00 43.12 C ATOM 595 SG CYS A 43 5.983 -12.898 -13.361 1.00 54.10 S ATOM 0 H CYS A 43 6.597 -13.990 -16.212 1.00 74.21 H new ATOM 0 HA CYS A 43 4.116 -14.502 -14.909 1.00 60.30 H new ATOM 0 HB2 CYS A 43 5.686 -11.986 -15.569 1.00 43.12 H new ATOM 0 HB3 CYS A 43 4.188 -11.957 -14.660 1.00 43.12 H new ATOM 600 N GLY A 44 2.291 -13.526 -16.334 1.00 14.33 N ATOM 601 CA GLY A 44 1.236 -13.196 -17.275 1.00 44.32 C ATOM 602 C GLY A 44 -0.014 -12.682 -16.588 1.00 23.01 C ATOM 603 O GLY A 44 -0.184 -12.821 -15.377 1.00 4.13 O ATOM 0 H GLY A 44 1.968 -13.799 -15.406 1.00 14.33 H new ATOM 0 HA2 GLY A 44 1.599 -12.442 -17.973 1.00 44.32 H new ATOM 0 HA3 GLY A 44 0.987 -14.080 -17.862 1.00 44.32 H new ATOM 607 N PRO A 45 -0.915 -12.070 -17.371 1.00 71.13 N ATOM 608 CA PRO A 45 -2.170 -11.520 -16.852 1.00 61.02 C ATOM 609 C PRO A 45 -3.144 -12.608 -16.415 1.00 2.25 C ATOM 610 O PRO A 45 -3.281 -13.636 -17.079 1.00 13.31 O ATOM 611 CB PRO A 45 -2.736 -10.742 -18.043 1.00 31.32 C ATOM 612 CG PRO A 45 -2.144 -11.401 -19.241 1.00 74.25 C ATOM 613 CD PRO A 45 -0.777 -11.869 -18.823 1.00 54.25 C ATOM 0 HA PRO A 45 -2.010 -10.909 -15.963 1.00 61.02 H new ATOM 0 HB2 PRO A 45 -3.825 -10.787 -18.064 1.00 31.32 H new ATOM 0 HB3 PRO A 45 -2.461 -9.688 -17.994 1.00 31.32 H new ATOM 0 HG2 PRO A 45 -2.759 -12.238 -19.570 1.00 74.25 H new ATOM 0 HG3 PRO A 45 -2.079 -10.705 -20.077 1.00 74.25 H new ATOM 0 HD2 PRO A 45 -0.495 -12.791 -19.331 1.00 54.25 H new ATOM 0 HD3 PRO A 45 -0.011 -11.130 -19.055 1.00 54.25 H new ATOM 621 N LYS A 46 -3.820 -12.377 -15.295 1.00 25.15 N ATOM 622 CA LYS A 46 -4.783 -13.337 -14.769 1.00 20.42 C ATOM 623 C LYS A 46 -6.147 -13.155 -15.428 1.00 33.01 C ATOM 624 O LYS A 46 -6.544 -12.037 -15.756 1.00 11.24 O ATOM 625 CB LYS A 46 -4.913 -13.181 -13.252 1.00 1.45 C ATOM 626 CG LYS A 46 -3.986 -14.092 -12.466 1.00 72.24 C ATOM 627 CD LYS A 46 -4.456 -14.262 -11.031 1.00 12.44 C ATOM 628 CE LYS A 46 -4.186 -13.014 -10.205 1.00 44.42 C ATOM 629 NZ LYS A 46 -2.776 -12.958 -9.728 1.00 24.24 N1+ ATOM 0 H LYS A 46 -3.718 -11.532 -14.733 1.00 25.15 H new ATOM 0 HA LYS A 46 -4.420 -14.340 -14.995 1.00 20.42 H new ATOM 0 HB2 LYS A 46 -4.706 -12.145 -12.982 1.00 1.45 H new ATOM 0 HB3 LYS A 46 -5.943 -13.386 -12.961 1.00 1.45 H new ATOM 0 HG2 LYS A 46 -3.935 -15.067 -12.951 1.00 72.24 H new ATOM 0 HG3 LYS A 46 -2.977 -13.679 -12.473 1.00 72.24 H new ATOM 0 HD2 LYS A 46 -5.523 -14.483 -11.020 1.00 12.44 H new ATOM 0 HD3 LYS A 46 -3.949 -15.115 -10.580 1.00 12.44 H new ATOM 0 HE2 LYS A 46 -4.402 -12.129 -10.803 1.00 44.42 H new ATOM 0 HE3 LYS A 46 -4.860 -12.993 -9.349 1.00 44.42 H new ATOM 0 HZ1 LYS A 46 -2.758 -13.023 -8.690 1.00 24.24 H new ATOM 0 HZ2 LYS A 46 -2.240 -13.752 -10.134 1.00 24.24 H new ATOM 0 HZ3 LYS A 46 -2.344 -12.060 -10.026 1.00 24.24 H new ATOM 643 N ALA A 47 -6.860 -14.261 -15.617 1.00 22.23 N ATOM 644 CA ALA A 47 -8.180 -14.222 -16.233 1.00 31.14 C ATOM 645 C ALA A 47 -9.247 -13.821 -15.221 1.00 12.32 C ATOM 646 O ALA A 47 -10.111 -12.992 -15.510 1.00 44.13 O ATOM 647 CB ALA A 47 -8.515 -15.574 -16.848 1.00 35.23 C ATOM 0 H ALA A 47 -6.545 -15.194 -15.352 1.00 22.23 H new ATOM 0 HA ALA A 47 -8.164 -13.470 -17.021 1.00 31.14 H new ATOM 0 HB1 ALA A 47 -9.504 -15.531 -17.305 1.00 35.23 H new ATOM 0 HB2 ALA A 47 -7.774 -15.821 -17.609 1.00 35.23 H new ATOM 0 HB3 ALA A 47 -8.507 -16.339 -16.072 1.00 35.23 H new