USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 251 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 11 GLN : amide:sc= -0.0362 X(o=-0.036,f=-0.25) USER MOD Set 1.2: A 12 ASN : amide:sc= 0 X(o=-0.036,f=-0.28) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.247 K(o=-0.25,f=-2.3!) USER MOD Single : A 7 SER OG : rot 30:sc= 0.0161 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.877 USER MOD Single : A 19 GLN : amide:sc= -0.0471 K(o=-0.047,f=-1.3) USER MOD Single : A 24 GLN : amide:sc= -0.116 X(o=-0.12,f=0) USER MOD Single : A 28 MET CE :methyl 178:sc= -6.65! (180deg=-6.73!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.949 16.126 -1.462 1.00 0.00 N ATOM 2 CA ASP A 1 -10.316 15.678 -2.696 1.00 0.00 C ATOM 3 C ASP A 1 -10.078 14.171 -2.671 1.00 0.00 C ATOM 4 O ASP A 1 -8.957 13.712 -2.459 1.00 0.00 O ATOM 5 CB ASP A 1 -8.989 16.412 -2.909 1.00 0.00 C ATOM 6 CG ASP A 1 -8.686 16.645 -4.375 1.00 0.00 C ATOM 7 OD1 ASP A 1 -9.280 17.573 -4.964 1.00 0.00 O ATOM 8 OD2 ASP A 1 -7.854 15.900 -4.936 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.101 17.154 -1.503 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.864 15.645 -1.347 1.00 0.00 H new ATOM 0 H3 ASP A 1 -10.335 15.899 -0.654 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.988 15.908 -3.523 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.020 17.370 -2.391 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -8.181 15.833 -2.461 1.00 0.00 H new ATOM 13 N VAL A 2 -11.145 13.407 -2.890 1.00 0.00 N ATOM 14 CA VAL A 2 -11.053 11.952 -2.891 1.00 0.00 C ATOM 15 C VAL A 2 -10.928 11.412 -4.312 1.00 0.00 C ATOM 16 O VAL A 2 -11.919 11.020 -4.928 1.00 0.00 O ATOM 17 CB VAL A 2 -12.281 11.312 -2.217 1.00 0.00 C ATOM 18 CG1 VAL A 2 -12.094 9.809 -2.079 1.00 0.00 C ATOM 19 CG2 VAL A 2 -12.539 11.952 -0.862 1.00 0.00 C ATOM 0 H VAL A 2 -12.081 13.771 -3.069 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.159 11.690 -2.325 1.00 0.00 H new ATOM 0 HB VAL A 2 -13.152 11.488 -2.848 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.972 9.375 -1.601 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -11.963 9.366 -3.066 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -11.212 9.606 -1.471 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.410 11.488 -0.400 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.669 11.810 -0.221 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.723 13.018 -0.992 1.00 0.00 H new ATOM 29 N ASN A 3 -9.703 11.393 -4.827 1.00 0.00 N ATOM 30 CA ASN A 3 -9.448 10.900 -6.175 1.00 0.00 C ATOM 31 C ASN A 3 -8.738 9.550 -6.134 1.00 0.00 C ATOM 32 O ASN A 3 -9.125 8.612 -6.832 1.00 0.00 O ATOM 33 CB ASN A 3 -8.608 11.909 -6.960 1.00 0.00 C ATOM 34 CG ASN A 3 -9.093 12.082 -8.385 1.00 0.00 C ATOM 35 OD1 ASN A 3 -10.243 11.779 -8.703 1.00 0.00 O ATOM 36 ND2 ASN A 3 -8.215 12.569 -9.254 1.00 0.00 N ATOM 0 H ASN A 3 -8.871 11.713 -4.331 1.00 0.00 H new ATOM 0 HA ASN A 3 -10.407 10.771 -6.676 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -8.634 12.873 -6.451 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -7.568 11.582 -6.970 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -8.484 12.705 -10.228 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -7.272 12.807 -8.947 1.00 0.00 H new ATOM 43 N GLU A 4 -7.698 9.460 -5.311 1.00 0.00 N ATOM 44 CA GLU A 4 -6.934 8.225 -5.178 1.00 0.00 C ATOM 45 C GLU A 4 -7.500 7.353 -4.062 1.00 0.00 C ATOM 46 O GLU A 4 -7.449 6.126 -4.133 1.00 0.00 O ATOM 47 CB GLU A 4 -5.463 8.538 -4.901 1.00 0.00 C ATOM 48 CG GLU A 4 -4.648 8.791 -6.159 1.00 0.00 C ATOM 49 CD GLU A 4 -3.494 7.818 -6.314 1.00 0.00 C ATOM 50 OE1 GLU A 4 -3.601 6.684 -5.803 1.00 0.00 O ATOM 51 OE2 GLU A 4 -2.484 8.192 -6.947 1.00 0.00 O ATOM 0 H GLU A 4 -7.365 10.227 -4.727 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.010 7.677 -6.117 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.402 9.415 -4.256 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.020 7.707 -4.352 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.299 8.718 -7.030 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.259 9.809 -6.137 1.00 0.00 H new ATOM 58 N CYS A 5 -8.042 7.995 -3.032 1.00 0.00 N ATOM 59 CA CYS A 5 -8.620 7.277 -1.901 1.00 0.00 C ATOM 60 C CYS A 5 -10.128 7.117 -2.067 1.00 0.00 C ATOM 61 O CYS A 5 -10.878 7.159 -1.091 1.00 0.00 O ATOM 62 CB CYS A 5 -8.315 8.009 -0.593 1.00 0.00 C ATOM 63 SG CYS A 5 -6.763 7.487 0.206 1.00 0.00 S ATOM 0 H CYS A 5 -8.093 9.011 -2.957 1.00 0.00 H new ATOM 0 HA CYS A 5 -8.170 6.285 -1.868 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -8.267 9.080 -0.791 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.140 7.850 0.101 1.00 0.00 H new ATOM 68 N ILE A 6 -10.567 6.931 -3.306 1.00 0.00 N ATOM 69 CA ILE A 6 -11.985 6.763 -3.598 1.00 0.00 C ATOM 70 C ILE A 6 -12.354 5.285 -3.678 1.00 0.00 C ATOM 71 O ILE A 6 -13.469 4.893 -3.331 1.00 0.00 O ATOM 72 CB ILE A 6 -12.374 7.459 -4.918 1.00 0.00 C ATOM 73 CG1 ILE A 6 -13.888 7.395 -5.132 1.00 0.00 C ATOM 74 CG2 ILE A 6 -11.639 6.828 -6.093 1.00 0.00 C ATOM 75 CD1 ILE A 6 -14.625 8.606 -4.602 1.00 0.00 C ATOM 0 H ILE A 6 -9.961 6.893 -4.125 1.00 0.00 H new ATOM 0 HA ILE A 6 -12.537 7.227 -2.781 1.00 0.00 H new ATOM 0 HB ILE A 6 -12.080 8.507 -4.854 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -14.092 7.293 -6.198 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -14.278 6.501 -4.646 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.927 7.333 -7.015 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.564 6.927 -5.945 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.900 5.772 -6.161 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -15.693 8.492 -4.788 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -14.451 8.697 -3.530 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -14.262 9.502 -5.106 1.00 0.00 H new ATOM 87 N SER A 7 -11.411 4.467 -4.135 1.00 0.00 N ATOM 88 CA SER A 7 -11.639 3.031 -4.259 1.00 0.00 C ATOM 89 C SER A 7 -10.370 2.236 -3.949 1.00 0.00 C ATOM 90 O SER A 7 -10.282 1.050 -4.270 1.00 0.00 O ATOM 91 CB SER A 7 -12.134 2.694 -5.666 1.00 0.00 C ATOM 92 OG SER A 7 -13.547 2.767 -5.739 1.00 0.00 O ATOM 0 H SER A 7 -10.482 4.773 -4.425 1.00 0.00 H new ATOM 0 HA SER A 7 -12.401 2.751 -3.532 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.693 3.384 -6.385 1.00 0.00 H new ATOM 0 HB3 SER A 7 -11.803 1.692 -5.941 1.00 0.00 H new ATOM 0 HG SER A 7 -13.874 3.431 -5.096 1.00 0.00 H new ATOM 98 N ASN A 8 -9.394 2.888 -3.323 1.00 0.00 N ATOM 99 CA ASN A 8 -8.138 2.233 -2.972 1.00 0.00 C ATOM 100 C ASN A 8 -7.434 1.687 -4.215 1.00 0.00 C ATOM 101 O ASN A 8 -7.916 0.746 -4.845 1.00 0.00 O ATOM 102 CB ASN A 8 -8.395 1.098 -1.980 1.00 0.00 C ATOM 103 CG ASN A 8 -8.641 1.606 -0.571 1.00 0.00 C ATOM 104 OD1 ASN A 8 -9.782 1.828 -0.170 1.00 0.00 O ATOM 105 ND2 ASN A 8 -7.566 1.791 0.185 1.00 0.00 N ATOM 0 H ASN A 8 -9.449 3.869 -3.049 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.488 2.976 -2.510 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.257 0.519 -2.310 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.540 0.422 -1.976 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.667 2.131 1.141 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.638 1.593 -0.190 1.00 0.00 H new ATOM 112 N PRO A 9 -6.275 2.265 -4.586 1.00 0.00 N ATOM 113 CA PRO A 9 -5.512 1.821 -5.756 1.00 0.00 C ATOM 114 C PRO A 9 -4.800 0.493 -5.517 1.00 0.00 C ATOM 115 O PRO A 9 -4.393 -0.181 -6.462 1.00 0.00 O ATOM 116 CB PRO A 9 -4.493 2.942 -5.956 1.00 0.00 C ATOM 117 CG PRO A 9 -4.289 3.506 -4.594 1.00 0.00 C ATOM 118 CD PRO A 9 -5.616 3.390 -3.893 1.00 0.00 C ATOM 0 HA PRO A 9 -6.154 1.647 -6.619 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.560 2.561 -6.372 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.865 3.698 -6.647 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.515 2.958 -4.057 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.965 4.545 -4.647 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.492 3.188 -2.829 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.196 4.309 -3.978 1.00 0.00 H new ATOM 126 N CYS A 10 -4.649 0.127 -4.248 1.00 0.00 N ATOM 127 CA CYS A 10 -3.980 -1.117 -3.890 1.00 0.00 C ATOM 128 C CYS A 10 -4.739 -2.330 -4.421 1.00 0.00 C ATOM 129 O CYS A 10 -5.726 -2.191 -5.144 1.00 0.00 O ATOM 130 CB CYS A 10 -3.821 -1.215 -2.371 1.00 0.00 C ATOM 131 SG CYS A 10 -2.261 -0.508 -1.746 1.00 0.00 S ATOM 0 H CYS A 10 -4.980 0.673 -3.453 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.993 -1.111 -4.352 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.657 -0.704 -1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.878 -2.263 -2.076 1.00 0.00 H new ATOM 136 N GLN A 11 -4.261 -3.519 -4.067 1.00 0.00 N ATOM 137 CA GLN A 11 -4.880 -4.763 -4.514 1.00 0.00 C ATOM 138 C GLN A 11 -5.954 -5.231 -3.545 1.00 0.00 C ATOM 139 O GLN A 11 -7.098 -5.466 -3.930 1.00 0.00 O ATOM 140 CB GLN A 11 -3.824 -5.858 -4.647 1.00 0.00 C ATOM 141 CG GLN A 11 -4.000 -6.729 -5.880 1.00 0.00 C ATOM 142 CD GLN A 11 -4.127 -8.202 -5.545 1.00 0.00 C ATOM 143 OE1 GLN A 11 -4.841 -8.579 -4.615 1.00 0.00 O ATOM 144 NE2 GLN A 11 -3.433 -9.044 -6.301 1.00 0.00 N ATOM 0 H GLN A 11 -3.444 -3.648 -3.470 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.342 -4.568 -5.482 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.837 -5.397 -4.676 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.854 -6.490 -3.759 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.888 -6.407 -6.423 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.149 -6.584 -6.546 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.854 -8.688 -7.061 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.479 -10.047 -6.121 1.00 0.00 H new ATOM 153 N ASN A 12 -5.564 -5.385 -2.288 1.00 0.00 N ATOM 154 CA ASN A 12 -6.479 -5.851 -1.259 1.00 0.00 C ATOM 155 C ASN A 12 -7.207 -4.684 -0.602 1.00 0.00 C ATOM 156 O ASN A 12 -7.165 -3.555 -1.092 1.00 0.00 O ATOM 157 CB ASN A 12 -5.720 -6.662 -0.206 1.00 0.00 C ATOM 158 CG ASN A 12 -4.870 -7.757 -0.823 1.00 0.00 C ATOM 159 OD1 ASN A 12 -5.287 -8.420 -1.773 1.00 0.00 O ATOM 160 ND2 ASN A 12 -3.672 -7.950 -0.284 1.00 0.00 N ATOM 0 H ASN A 12 -4.618 -5.193 -1.957 1.00 0.00 H new ATOM 0 HA ASN A 12 -7.224 -6.491 -1.732 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -5.083 -5.994 0.374 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -6.432 -7.107 0.489 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.055 -8.672 -0.657 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.368 -7.376 0.503 1.00 0.00 H new ATOM 167 N ASP A 13 -7.880 -4.972 0.500 1.00 0.00 N ATOM 168 CA ASP A 13 -8.636 -3.958 1.226 1.00 0.00 C ATOM 169 C ASP A 13 -7.772 -3.271 2.279 1.00 0.00 C ATOM 170 O ASP A 13 -8.149 -3.189 3.449 1.00 0.00 O ATOM 171 CB ASP A 13 -9.865 -4.587 1.886 1.00 0.00 C ATOM 172 CG ASP A 13 -11.036 -4.708 0.931 1.00 0.00 C ATOM 173 OD1 ASP A 13 -11.392 -3.694 0.295 1.00 0.00 O ATOM 174 OD2 ASP A 13 -11.598 -5.818 0.818 1.00 0.00 O ATOM 0 H ASP A 13 -7.920 -5.903 0.915 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.960 -3.204 0.509 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.605 -5.576 2.264 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.161 -3.985 2.745 1.00 0.00 H new ATOM 179 N ALA A 14 -6.617 -2.772 1.856 1.00 0.00 N ATOM 180 CA ALA A 14 -5.707 -2.085 2.763 1.00 0.00 C ATOM 181 C ALA A 14 -6.272 -0.727 3.173 1.00 0.00 C ATOM 182 O ALA A 14 -7.331 -0.317 2.697 1.00 0.00 O ATOM 183 CB ALA A 14 -4.343 -1.918 2.113 1.00 0.00 C ATOM 0 H ALA A 14 -6.289 -2.830 0.892 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.595 -2.692 3.662 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.673 -1.403 2.801 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.932 -2.898 1.872 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.445 -1.332 1.199 1.00 0.00 H new ATOM 189 N THR A 15 -5.559 -0.034 4.055 1.00 0.00 N ATOM 190 CA THR A 15 -5.994 1.277 4.524 1.00 0.00 C ATOM 191 C THR A 15 -5.440 2.384 3.632 1.00 0.00 C ATOM 192 O THR A 15 -4.528 2.153 2.839 1.00 0.00 O ATOM 193 CB THR A 15 -5.546 1.501 5.970 1.00 0.00 C ATOM 194 OG1 THR A 15 -5.794 0.348 6.754 1.00 0.00 O ATOM 195 CG2 THR A 15 -6.239 2.669 6.638 1.00 0.00 C ATOM 0 H THR A 15 -4.680 -0.357 4.459 1.00 0.00 H new ATOM 0 HA THR A 15 -7.083 1.308 4.480 1.00 0.00 H new ATOM 0 HB THR A 15 -4.479 1.719 5.912 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.500 0.509 7.675 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.875 2.772 7.660 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.027 3.583 6.084 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.315 2.494 6.652 1.00 0.00 H new ATOM 203 N CYS A 16 -5.996 3.583 3.762 1.00 0.00 N ATOM 204 CA CYS A 16 -5.553 4.718 2.961 1.00 0.00 C ATOM 205 C CYS A 16 -4.507 5.539 3.709 1.00 0.00 C ATOM 206 O CYS A 16 -4.754 6.016 4.817 1.00 0.00 O ATOM 207 CB CYS A 16 -6.746 5.602 2.584 1.00 0.00 C ATOM 208 SG CYS A 16 -7.147 5.586 0.807 1.00 0.00 S ATOM 0 H CYS A 16 -6.753 3.794 4.413 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.097 4.331 2.050 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.620 5.274 3.146 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.537 6.627 2.890 1.00 0.00 H new ATOM 213 N LEU A 17 -3.341 5.701 3.094 1.00 0.00 N ATOM 214 CA LEU A 17 -2.257 6.466 3.700 1.00 0.00 C ATOM 215 C LEU A 17 -1.438 7.185 2.631 1.00 0.00 C ATOM 216 O LEU A 17 -0.434 6.663 2.147 1.00 0.00 O ATOM 217 CB LEU A 17 -1.353 5.546 4.524 1.00 0.00 C ATOM 218 CG LEU A 17 -0.989 6.072 5.914 1.00 0.00 C ATOM 219 CD1 LEU A 17 -0.094 5.081 6.642 1.00 0.00 C ATOM 220 CD2 LEU A 17 -0.310 7.429 5.809 1.00 0.00 C ATOM 0 H LEU A 17 -3.122 5.313 2.176 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.696 7.214 4.360 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.847 4.581 4.635 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.433 5.371 3.966 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.907 6.191 6.489 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.155 5.472 7.629 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.616 4.130 6.749 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.822 4.930 6.070 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.058 7.788 6.807 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.600 7.336 5.217 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.985 8.137 5.328 1.00 0.00 H new ATOM 232 N ASP A 18 -1.876 8.386 2.267 1.00 0.00 N ATOM 233 CA ASP A 18 -1.185 9.177 1.255 1.00 0.00 C ATOM 234 C ASP A 18 -1.062 10.633 1.692 1.00 0.00 C ATOM 235 O ASP A 18 -1.785 11.089 2.579 1.00 0.00 O ATOM 236 CB ASP A 18 -1.928 9.094 -0.080 1.00 0.00 C ATOM 237 CG ASP A 18 -1.225 9.865 -1.182 1.00 0.00 C ATOM 238 OD1 ASP A 18 -0.204 9.364 -1.698 1.00 0.00 O ATOM 239 OD2 ASP A 18 -1.697 10.968 -1.529 1.00 0.00 O ATOM 0 H ASP A 18 -2.706 8.833 2.657 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.182 8.768 1.132 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.023 8.049 -0.375 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.938 9.484 0.045 1.00 0.00 H new ATOM 244 N GLN A 19 -0.141 11.357 1.065 1.00 0.00 N ATOM 245 CA GLN A 19 0.077 12.762 1.388 1.00 0.00 C ATOM 246 C GLN A 19 0.166 13.605 0.120 1.00 0.00 C ATOM 247 O GLN A 19 -0.692 14.450 -0.135 1.00 0.00 O ATOM 248 CB GLN A 19 1.354 12.924 2.214 1.00 0.00 C ATOM 249 CG GLN A 19 1.326 12.165 3.531 1.00 0.00 C ATOM 250 CD GLN A 19 0.771 12.995 4.671 1.00 0.00 C ATOM 251 OE1 GLN A 19 0.215 14.071 4.457 1.00 0.00 O ATOM 252 NE2 GLN A 19 0.919 12.496 5.894 1.00 0.00 N ATOM 0 H GLN A 19 0.466 10.994 0.330 1.00 0.00 H new ATOM 0 HA GLN A 19 -0.773 13.111 1.974 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.204 12.581 1.624 1.00 0.00 H new ATOM 0 HB3 GLN A 19 1.513 13.983 2.418 1.00 0.00 H new ATOM 0 HG2 GLN A 19 0.722 11.265 3.414 1.00 0.00 H new ATOM 0 HG3 GLN A 19 2.336 11.841 3.781 1.00 0.00 H new ATOM 0 HE21 GLN A 19 1.387 11.599 6.026 1.00 0.00 H new ATOM 0 HE22 GLN A 19 0.565 13.010 6.701 1.00 0.00 H new ATOM 261 N ILE A 20 1.207 13.370 -0.673 1.00 0.00 N ATOM 262 CA ILE A 20 1.401 14.110 -1.914 1.00 0.00 C ATOM 263 C ILE A 20 2.129 13.264 -2.955 1.00 0.00 C ATOM 264 O ILE A 20 1.731 13.218 -4.119 1.00 0.00 O ATOM 265 CB ILE A 20 2.193 15.413 -1.674 1.00 0.00 C ATOM 266 CG1 ILE A 20 2.299 16.220 -2.969 1.00 0.00 C ATOM 267 CG2 ILE A 20 3.577 15.102 -1.122 1.00 0.00 C ATOM 268 CD1 ILE A 20 2.217 17.717 -2.758 1.00 0.00 C ATOM 0 H ILE A 20 1.927 12.675 -0.478 1.00 0.00 H new ATOM 0 HA ILE A 20 0.409 14.362 -2.290 1.00 0.00 H new ATOM 0 HB ILE A 20 1.657 16.012 -0.938 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.243 15.982 -3.460 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.501 15.912 -3.645 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.121 16.032 -0.959 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.480 14.568 -0.177 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.122 14.483 -1.834 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.299 18.225 -3.719 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.262 17.968 -2.296 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.030 18.038 -2.107 1.00 0.00 H new ATOM 280 N GLY A 21 3.199 12.599 -2.531 1.00 0.00 N ATOM 281 CA GLY A 21 3.965 11.769 -3.444 1.00 0.00 C ATOM 282 C GLY A 21 4.087 10.334 -2.969 1.00 0.00 C ATOM 283 O GLY A 21 4.120 9.408 -3.779 1.00 0.00 O ATOM 0 H GLY A 21 3.549 12.620 -1.573 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.491 11.783 -4.426 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.962 12.193 -3.565 1.00 0.00 H new ATOM 287 N GLU A 22 4.159 10.148 -1.655 1.00 0.00 N ATOM 288 CA GLU A 22 4.283 8.814 -1.079 1.00 0.00 C ATOM 289 C GLU A 22 2.910 8.208 -0.803 1.00 0.00 C ATOM 290 O GLU A 22 2.222 8.610 0.135 1.00 0.00 O ATOM 291 CB GLU A 22 5.099 8.868 0.214 1.00 0.00 C ATOM 292 CG GLU A 22 5.656 7.520 0.639 1.00 0.00 C ATOM 293 CD GLU A 22 7.120 7.354 0.281 1.00 0.00 C ATOM 294 OE1 GLU A 22 7.914 8.268 0.593 1.00 0.00 O ATOM 295 OE2 GLU A 22 7.474 6.313 -0.308 1.00 0.00 O ATOM 0 H GLU A 22 4.134 10.903 -0.970 1.00 0.00 H new ATOM 0 HA GLU A 22 4.799 8.181 -1.801 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.924 9.568 0.084 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.471 9.261 1.014 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.534 7.404 1.716 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.078 6.727 0.165 1.00 0.00 H new ATOM 302 N PHE A 23 2.521 7.239 -1.624 1.00 0.00 N ATOM 303 CA PHE A 23 1.232 6.575 -1.468 1.00 0.00 C ATOM 304 C PHE A 23 1.421 5.116 -1.064 1.00 0.00 C ATOM 305 O PHE A 23 2.064 4.344 -1.776 1.00 0.00 O ATOM 306 CB PHE A 23 0.429 6.656 -2.766 1.00 0.00 C ATOM 307 CG PHE A 23 -0.992 6.191 -2.621 1.00 0.00 C ATOM 308 CD1 PHE A 23 -1.279 4.852 -2.409 1.00 0.00 C ATOM 309 CD2 PHE A 23 -2.041 7.094 -2.691 1.00 0.00 C ATOM 310 CE1 PHE A 23 -2.585 4.423 -2.271 1.00 0.00 C ATOM 311 CE2 PHE A 23 -3.349 6.670 -2.554 1.00 0.00 C ATOM 312 CZ PHE A 23 -3.621 5.333 -2.343 1.00 0.00 C ATOM 0 H PHE A 23 3.080 6.896 -2.405 1.00 0.00 H new ATOM 0 HA PHE A 23 0.681 7.087 -0.679 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.431 7.686 -3.122 1.00 0.00 H new ATOM 0 HB3 PHE A 23 0.924 6.054 -3.528 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.473 4.136 -2.351 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.834 8.141 -2.855 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.795 3.376 -2.107 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.158 7.384 -2.612 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.642 4.999 -2.234 1.00 0.00 H new ATOM 322 N GLN A 24 0.857 4.744 0.079 1.00 0.00 N ATOM 323 CA GLN A 24 0.966 3.377 0.574 1.00 0.00 C ATOM 324 C GLN A 24 -0.259 2.996 1.400 1.00 0.00 C ATOM 325 O GLN A 24 -0.784 3.807 2.163 1.00 0.00 O ATOM 326 CB GLN A 24 2.232 3.215 1.415 1.00 0.00 C ATOM 327 CG GLN A 24 2.345 4.224 2.547 1.00 0.00 C ATOM 328 CD GLN A 24 2.841 3.601 3.837 1.00 0.00 C ATOM 329 OE1 GLN A 24 3.878 3.995 4.370 1.00 0.00 O ATOM 330 NE2 GLN A 24 2.102 2.623 4.345 1.00 0.00 N ATOM 0 H GLN A 24 0.320 5.369 0.680 1.00 0.00 H new ATOM 0 HA GLN A 24 1.022 2.711 -0.287 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.254 2.209 1.833 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.103 3.310 0.767 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.024 5.023 2.250 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.371 4.681 2.720 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.249 2.328 3.869 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.387 2.166 5.211 1.00 0.00 H new ATOM 339 N CYS A 25 -0.706 1.754 1.243 1.00 0.00 N ATOM 340 CA CYS A 25 -1.866 1.261 1.977 1.00 0.00 C ATOM 341 C CYS A 25 -1.433 0.320 3.094 1.00 0.00 C ATOM 342 O CYS A 25 -0.370 -0.297 3.022 1.00 0.00 O ATOM 343 CB CYS A 25 -2.834 0.522 1.042 1.00 0.00 C ATOM 344 SG CYS A 25 -2.843 1.119 -0.680 1.00 0.00 S ATOM 0 H CYS A 25 -0.283 1.071 0.615 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.375 2.124 2.407 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.579 -0.538 1.043 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.843 0.607 1.446 1.00 0.00 H new ATOM 349 N ILE A 26 -2.271 0.197 4.118 1.00 0.00 N ATOM 350 CA ILE A 26 -1.974 -0.690 5.234 1.00 0.00 C ATOM 351 C ILE A 26 -2.529 -2.079 4.958 1.00 0.00 C ATOM 352 O ILE A 26 -3.731 -2.246 4.747 1.00 0.00 O ATOM 353 CB ILE A 26 -2.559 -0.166 6.558 1.00 0.00 C ATOM 354 CG1 ILE A 26 -2.155 1.293 6.780 1.00 0.00 C ATOM 355 CG2 ILE A 26 -2.089 -1.034 7.715 1.00 0.00 C ATOM 356 CD1 ILE A 26 -0.664 1.489 6.942 1.00 0.00 C ATOM 0 H ILE A 26 -3.156 0.698 4.197 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.889 -0.732 5.334 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.647 -0.214 6.506 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.502 1.890 5.937 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.662 1.671 7.668 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.508 -0.656 8.647 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.421 -2.060 7.558 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.001 -1.009 7.770 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.451 2.547 7.096 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.314 0.919 7.803 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.152 1.142 6.045 1.00 0.00 H new ATOM 368 N CYS A 27 -1.649 -3.070 4.940 1.00 0.00 N ATOM 369 CA CYS A 27 -2.055 -4.442 4.664 1.00 0.00 C ATOM 370 C CYS A 27 -1.702 -5.375 5.820 1.00 0.00 C ATOM 371 O CYS A 27 -1.309 -4.927 6.897 1.00 0.00 O ATOM 372 CB CYS A 27 -1.393 -4.925 3.373 1.00 0.00 C ATOM 373 SG CYS A 27 0.428 -4.916 3.424 1.00 0.00 S ATOM 0 H CYS A 27 -0.651 -2.951 5.113 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.139 -4.459 4.547 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.735 -5.937 3.159 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.726 -4.295 2.548 1.00 0.00 H new ATOM 378 N MET A 28 -1.856 -6.674 5.584 1.00 0.00 N ATOM 379 CA MET A 28 -1.565 -7.680 6.599 1.00 0.00 C ATOM 380 C MET A 28 -0.108 -8.133 6.523 1.00 0.00 C ATOM 381 O MET A 28 0.374 -8.489 5.449 1.00 0.00 O ATOM 382 CB MET A 28 -2.482 -8.894 6.406 1.00 0.00 C ATOM 383 CG MET A 28 -3.703 -8.894 7.308 1.00 0.00 C ATOM 384 SD MET A 28 -3.288 -8.996 9.063 1.00 0.00 S ATOM 385 CE MET A 28 -1.901 -10.134 9.037 1.00 0.00 C ATOM 0 H MET A 28 -2.182 -7.055 4.696 1.00 0.00 H new ATOM 0 HA MET A 28 -1.740 -7.233 7.577 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.810 -8.927 5.367 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.908 -9.803 6.588 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.279 -7.986 7.129 1.00 0.00 H new ATOM 0 HG3 MET A 28 -4.343 -9.735 7.043 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.518 -10.264 10.049 1.00 0.00 H new ATOM 0 HE2 MET A 28 -2.228 -11.098 8.646 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.113 -9.733 8.400 1.00 0.00 H new ATOM 395 N PRO A 29 0.613 -8.139 7.664 1.00 0.00 N ATOM 396 CA PRO A 29 2.013 -8.564 7.725 1.00 0.00 C ATOM 397 C PRO A 29 2.295 -9.767 6.827 1.00 0.00 C ATOM 398 O PRO A 29 2.146 -10.916 7.245 1.00 0.00 O ATOM 399 CB PRO A 29 2.211 -8.942 9.205 1.00 0.00 C ATOM 400 CG PRO A 29 0.903 -8.673 9.886 1.00 0.00 C ATOM 401 CD PRO A 29 0.138 -7.744 8.991 1.00 0.00 C ATOM 0 HA PRO A 29 2.689 -7.783 7.377 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.493 -9.990 9.304 1.00 0.00 H new ATOM 0 HB3 PRO A 29 3.011 -8.353 9.653 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.351 -9.599 10.045 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.062 -8.224 10.866 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.939 -7.874 9.094 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.355 -6.698 9.207 1.00 0.00 H new ATOM 409 N GLY A 30 2.693 -9.491 5.592 1.00 0.00 N ATOM 410 CA GLY A 30 2.981 -10.552 4.645 1.00 0.00 C ATOM 411 C GLY A 30 2.714 -10.128 3.215 1.00 0.00 C ATOM 412 O GLY A 30 3.291 -10.680 2.278 1.00 0.00 O ATOM 0 H GLY A 30 2.822 -8.547 5.227 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.024 -10.853 4.745 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.373 -11.425 4.883 1.00 0.00 H new ATOM 416 N TYR A 31 1.839 -9.139 3.049 1.00 0.00 N ATOM 417 CA TYR A 31 1.499 -8.632 1.725 1.00 0.00 C ATOM 418 C TYR A 31 2.437 -7.496 1.332 1.00 0.00 C ATOM 419 O TYR A 31 2.115 -6.322 1.511 1.00 0.00 O ATOM 420 CB TYR A 31 0.048 -8.139 1.696 1.00 0.00 C ATOM 421 CG TYR A 31 -0.972 -9.182 2.106 1.00 0.00 C ATOM 422 CD1 TYR A 31 -0.741 -10.535 1.891 1.00 0.00 C ATOM 423 CD2 TYR A 31 -2.171 -8.810 2.703 1.00 0.00 C ATOM 424 CE1 TYR A 31 -1.673 -11.487 2.260 1.00 0.00 C ATOM 425 CE2 TYR A 31 -3.109 -9.755 3.074 1.00 0.00 C ATOM 426 CZ TYR A 31 -2.855 -11.091 2.850 1.00 0.00 C ATOM 427 OH TYR A 31 -3.785 -12.036 3.219 1.00 0.00 O ATOM 0 H TYR A 31 1.353 -8.674 3.816 1.00 0.00 H new ATOM 0 HA TYR A 31 1.610 -9.447 1.009 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.044 -7.278 2.357 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.186 -7.794 0.689 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.183 -10.848 1.428 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.373 -7.764 2.880 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.477 -12.535 2.087 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.035 -9.448 3.537 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.561 -11.592 3.621 1.00 0.00 H new ATOM 437 N GLU A 32 3.603 -7.851 0.801 1.00 0.00 N ATOM 438 CA GLU A 32 4.588 -6.859 0.389 1.00 0.00 C ATOM 439 C GLU A 32 4.379 -6.450 -1.066 1.00 0.00 C ATOM 440 O GLU A 32 3.439 -6.903 -1.717 1.00 0.00 O ATOM 441 CB GLU A 32 6.004 -7.408 0.581 1.00 0.00 C ATOM 442 CG GLU A 32 6.402 -7.564 2.040 1.00 0.00 C ATOM 443 CD GLU A 32 6.893 -6.267 2.651 1.00 0.00 C ATOM 444 OE1 GLU A 32 7.885 -5.705 2.138 1.00 0.00 O ATOM 445 OE2 GLU A 32 6.287 -5.812 3.645 1.00 0.00 O ATOM 0 H GLU A 32 3.888 -8.818 0.646 1.00 0.00 H new ATOM 0 HA GLU A 32 4.459 -5.975 1.014 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.080 -8.376 0.087 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.713 -6.742 0.089 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.547 -7.929 2.609 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.184 -8.319 2.121 1.00 0.00 H new ATOM 452 N GLY A 33 5.261 -5.591 -1.567 1.00 0.00 N ATOM 453 CA GLY A 33 5.156 -5.135 -2.941 1.00 0.00 C ATOM 454 C GLY A 33 4.967 -3.635 -3.043 1.00 0.00 C ATOM 455 O GLY A 33 5.361 -2.891 -2.144 1.00 0.00 O ATOM 0 H GLY A 33 6.047 -5.202 -1.046 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.056 -5.422 -3.485 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.318 -5.637 -3.424 1.00 0.00 H new ATOM 459 N VAL A 34 4.363 -3.190 -4.140 1.00 0.00 N ATOM 460 CA VAL A 34 4.123 -1.768 -4.356 1.00 0.00 C ATOM 461 C VAL A 34 2.772 -1.347 -3.787 1.00 0.00 C ATOM 462 O VAL A 34 2.600 -0.210 -3.350 1.00 0.00 O ATOM 463 CB VAL A 34 4.175 -1.411 -5.854 1.00 0.00 C ATOM 464 CG1 VAL A 34 5.562 -1.674 -6.418 1.00 0.00 C ATOM 465 CG2 VAL A 34 3.117 -2.186 -6.629 1.00 0.00 C ATOM 0 H VAL A 34 4.031 -3.793 -4.893 1.00 0.00 H new ATOM 0 HA VAL A 34 4.915 -1.229 -3.836 1.00 0.00 H new ATOM 0 HB VAL A 34 3.961 -0.348 -5.962 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.579 -1.416 -7.477 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.293 -1.066 -5.885 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.810 -2.729 -6.298 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.171 -1.919 -7.684 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.294 -3.256 -6.516 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.128 -1.938 -6.242 1.00 0.00 H new ATOM 475 N TYR A 35 1.818 -2.272 -3.796 1.00 0.00 N ATOM 476 CA TYR A 35 0.483 -1.997 -3.279 1.00 0.00 C ATOM 477 C TYR A 35 0.032 -3.100 -2.326 1.00 0.00 C ATOM 478 O TYR A 35 -1.158 -3.400 -2.227 1.00 0.00 O ATOM 479 CB TYR A 35 -0.520 -1.864 -4.429 1.00 0.00 C ATOM 480 CG TYR A 35 -0.679 -0.454 -4.967 1.00 0.00 C ATOM 481 CD1 TYR A 35 -0.509 0.660 -4.150 1.00 0.00 C ATOM 482 CD2 TYR A 35 -1.007 -0.239 -6.301 1.00 0.00 C ATOM 483 CE1 TYR A 35 -0.660 1.942 -4.647 1.00 0.00 C ATOM 484 CE2 TYR A 35 -1.159 1.039 -6.804 1.00 0.00 C ATOM 485 CZ TYR A 35 -0.985 2.125 -5.974 1.00 0.00 C ATOM 486 OH TYR A 35 -1.136 3.399 -6.471 1.00 0.00 O ATOM 0 H TYR A 35 1.945 -3.218 -4.156 1.00 0.00 H new ATOM 0 HA TYR A 35 0.522 -1.056 -2.730 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.207 -2.517 -5.244 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.492 -2.221 -4.089 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.255 0.521 -3.110 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -1.146 -1.086 -6.956 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.524 2.795 -3.999 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -1.413 1.186 -7.843 1.00 0.00 H new ATOM 0 HH TYR A 35 -1.364 3.354 -7.423 1.00 0.00 H new ATOM 496 N CYS A 36 0.990 -3.701 -1.626 1.00 0.00 N ATOM 497 CA CYS A 36 0.693 -4.772 -0.679 1.00 0.00 C ATOM 498 C CYS A 36 -0.098 -5.895 -1.348 1.00 0.00 C ATOM 499 O CYS A 36 -1.300 -6.040 -1.122 1.00 0.00 O ATOM 500 CB CYS A 36 -0.093 -4.221 0.514 1.00 0.00 C ATOM 501 SG CYS A 36 0.950 -3.673 1.904 1.00 0.00 S ATOM 0 H CYS A 36 1.980 -3.464 -1.697 1.00 0.00 H new ATOM 0 HA CYS A 36 1.640 -5.182 -0.327 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.702 -3.382 0.178 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.779 -4.990 0.870 1.00 0.00 H new ATOM 506 N GLU A 37 0.583 -6.686 -2.172 1.00 0.00 N ATOM 507 CA GLU A 37 -0.063 -7.794 -2.869 1.00 0.00 C ATOM 508 C GLU A 37 0.970 -8.732 -3.489 1.00 0.00 C ATOM 509 O GLU A 37 0.715 -9.358 -4.518 1.00 0.00 O ATOM 510 CB GLU A 37 -0.998 -7.261 -3.955 1.00 0.00 C ATOM 511 CG GLU A 37 -0.314 -6.330 -4.944 1.00 0.00 C ATOM 512 CD GLU A 37 -0.203 -6.932 -6.332 1.00 0.00 C ATOM 513 OE1 GLU A 37 -0.304 -8.171 -6.452 1.00 0.00 O ATOM 514 OE2 GLU A 37 -0.016 -6.163 -7.298 1.00 0.00 O ATOM 0 H GLU A 37 1.578 -6.581 -2.373 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.643 -8.358 -2.139 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.427 -8.103 -4.498 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.825 -6.731 -3.483 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.871 -5.395 -5.001 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.683 -6.086 -4.577 1.00 0.00 H new ATOM 521 N ILE A 38 2.136 -8.828 -2.856 1.00 0.00 N ATOM 522 CA ILE A 38 3.203 -9.692 -3.346 1.00 0.00 C ATOM 523 C ILE A 38 3.665 -10.654 -2.253 1.00 0.00 C ATOM 524 O ILE A 38 4.487 -10.299 -1.408 1.00 0.00 O ATOM 525 CB ILE A 38 4.409 -8.868 -3.854 1.00 0.00 C ATOM 526 CG1 ILE A 38 4.037 -8.111 -5.131 1.00 0.00 C ATOM 527 CG2 ILE A 38 5.615 -9.766 -4.106 1.00 0.00 C ATOM 528 CD1 ILE A 38 2.965 -7.064 -4.926 1.00 0.00 C ATOM 0 H ILE A 38 2.365 -8.318 -2.003 1.00 0.00 H new ATOM 0 HA ILE A 38 2.799 -10.264 -4.181 1.00 0.00 H new ATOM 0 HB ILE A 38 4.676 -8.146 -3.082 1.00 0.00 H new ATOM 0 HG12 ILE A 38 4.930 -7.631 -5.531 1.00 0.00 H new ATOM 0 HG13 ILE A 38 3.696 -8.826 -5.880 1.00 0.00 H new ATOM 0 HG21 ILE A 38 6.450 -9.163 -4.463 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.898 -10.264 -3.179 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.361 -10.514 -4.857 1.00 0.00 H new ATOM 0 HD11 ILE A 38 2.754 -6.569 -5.874 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.057 -7.540 -4.555 1.00 0.00 H new ATOM 0 HD13 ILE A 38 3.310 -6.327 -4.201 1.00 0.00 H new TER 540 ILE A 38