USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 THR OG1 : rot 30:sc= 0.822 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0188 X(o=-0.019,f=-0.0041) USER MOD Single : A 14 ASN : amide:sc= -0.562 K(o=-0.56,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 96:sc= 0.385 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -81:sc= 0.574 USER MOD Single : A 44 TYR OH : rot 161:sc= 0.0378 USER MOD Single : A 46 ASN : amide:sc= -1.13 X(o=-1.1,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 16 N THR A 2 -4.235 -3.744 2.244 1.00 0.00 N ATOM 17 CA THR A 2 -3.352 -3.158 1.194 1.00 0.00 C ATOM 18 C THR A 2 -2.287 -4.175 0.769 1.00 0.00 C ATOM 19 O THR A 2 -1.659 -4.811 1.592 1.00 0.00 O ATOM 20 CB THR A 2 -2.697 -1.944 1.856 1.00 0.00 C ATOM 21 OG1 THR A 2 -3.613 -1.352 2.771 1.00 0.00 O ATOM 22 CG2 THR A 2 -2.306 -0.925 0.783 1.00 0.00 C ATOM 0 HA THR A 2 -3.907 -2.883 0.297 1.00 0.00 H new ATOM 0 HB THR A 2 -1.803 -2.260 2.394 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.208 -2.043 3.131 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.839 -0.060 1.255 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.603 -1.382 0.087 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.197 -0.606 0.242 1.00 0.00 H new ATOM 30 N CYS A 3 -2.078 -4.329 -0.510 1.00 0.00 N ATOM 31 CA CYS A 3 -1.053 -5.301 -0.988 1.00 0.00 C ATOM 32 C CYS A 3 -0.097 -4.620 -1.970 1.00 0.00 C ATOM 33 O CYS A 3 -0.482 -4.224 -3.053 1.00 0.00 O ATOM 34 CB CYS A 3 -1.847 -6.402 -1.691 1.00 0.00 C ATOM 35 SG CYS A 3 -3.090 -7.070 -0.558 1.00 0.00 S ATOM 0 H CYS A 3 -2.573 -3.824 -1.245 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.445 -5.694 -0.173 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.330 -6.003 -2.583 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.176 -7.195 -2.020 1.00 0.00 H new ATOM 40 N CYS A 4 1.148 -4.480 -1.602 1.00 0.00 N ATOM 41 CA CYS A 4 2.125 -3.823 -2.518 1.00 0.00 C ATOM 42 C CYS A 4 3.060 -4.868 -3.135 1.00 0.00 C ATOM 43 O CYS A 4 3.079 -6.010 -2.719 1.00 0.00 O ATOM 44 CB CYS A 4 2.904 -2.852 -1.631 1.00 0.00 C ATOM 45 SG CYS A 4 2.308 -1.167 -1.915 1.00 0.00 S ATOM 0 H CYS A 4 1.530 -4.791 -0.709 1.00 0.00 H new ATOM 0 HA CYS A 4 1.637 -3.312 -3.348 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.780 -3.121 -0.582 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.969 -2.915 -1.853 1.00 0.00 H new ATOM 50 N PRO A 5 3.804 -4.437 -4.117 1.00 0.00 N ATOM 51 CA PRO A 5 4.752 -5.341 -4.817 1.00 0.00 C ATOM 52 C PRO A 5 5.961 -5.656 -3.935 1.00 0.00 C ATOM 53 O PRO A 5 5.941 -6.571 -3.134 1.00 0.00 O ATOM 54 CB PRO A 5 5.183 -4.529 -6.034 1.00 0.00 C ATOM 55 CG PRO A 5 4.981 -3.101 -5.638 1.00 0.00 C ATOM 56 CD PRO A 5 3.831 -3.076 -4.666 1.00 0.00 C ATOM 0 HA PRO A 5 4.305 -6.302 -5.074 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.224 -4.724 -6.290 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.586 -4.784 -6.910 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.883 -2.696 -5.180 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.763 -2.485 -6.511 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.985 -2.333 -3.884 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.893 -2.827 -5.163 1.00 0.00 H new ATOM 64 N SER A 6 7.018 -4.910 -4.089 1.00 0.00 N ATOM 65 CA SER A 6 8.242 -5.164 -3.276 1.00 0.00 C ATOM 66 C SER A 6 8.084 -4.589 -1.866 1.00 0.00 C ATOM 67 O SER A 6 7.307 -3.683 -1.633 1.00 0.00 O ATOM 68 CB SER A 6 9.365 -4.447 -4.022 1.00 0.00 C ATOM 69 OG SER A 6 10.552 -4.494 -3.241 1.00 0.00 O ATOM 0 H SER A 6 7.089 -4.132 -4.745 1.00 0.00 H new ATOM 0 HA SER A 6 8.440 -6.229 -3.158 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.534 -4.919 -4.990 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.085 -3.412 -4.217 1.00 0.00 H new ATOM 0 HG SER A 6 11.276 -4.036 -3.718 1.00 0.00 H new ATOM 75 N ILE A 7 8.822 -5.109 -0.923 1.00 0.00 N ATOM 76 CA ILE A 7 8.721 -4.593 0.471 1.00 0.00 C ATOM 77 C ILE A 7 8.821 -3.066 0.468 1.00 0.00 C ATOM 78 O ILE A 7 7.962 -2.377 0.979 1.00 0.00 O ATOM 79 CB ILE A 7 9.912 -5.207 1.206 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.774 -6.731 1.210 1.00 0.00 C ATOM 81 CG2 ILE A 7 9.944 -4.692 2.646 1.00 0.00 C ATOM 82 CD1 ILE A 7 11.159 -7.368 1.331 1.00 0.00 C ATOM 0 H ILE A 7 9.490 -5.868 -1.058 1.00 0.00 H new ATOM 0 HA ILE A 7 7.774 -4.852 0.945 1.00 0.00 H new ATOM 0 HB ILE A 7 10.837 -4.926 0.701 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.143 -7.047 2.040 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.287 -7.065 0.294 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.793 -5.130 3.170 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.041 -3.606 2.642 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.021 -4.972 3.153 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.061 -8.454 1.334 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.776 -7.061 0.486 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.629 -7.044 2.259 1.00 0.00 H new ATOM 94 N VAL A 8 9.862 -2.532 -0.113 1.00 0.00 N ATOM 95 CA VAL A 8 10.005 -1.050 -0.153 1.00 0.00 C ATOM 96 C VAL A 8 8.680 -0.421 -0.586 1.00 0.00 C ATOM 97 O VAL A 8 8.235 0.560 -0.026 1.00 0.00 O ATOM 98 CB VAL A 8 11.096 -0.783 -1.190 1.00 0.00 C ATOM 99 CG1 VAL A 8 11.469 0.701 -1.170 1.00 0.00 C ATOM 100 CG2 VAL A 8 12.331 -1.622 -0.852 1.00 0.00 C ATOM 0 H VAL A 8 10.615 -3.056 -0.559 1.00 0.00 H new ATOM 0 HA VAL A 8 10.263 -0.625 0.817 1.00 0.00 H new ATOM 0 HB VAL A 8 10.730 -1.051 -2.181 1.00 0.00 H new ATOM 0 HG11 VAL A 8 12.247 0.891 -1.910 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.590 1.300 -1.406 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.836 0.971 -0.180 1.00 0.00 H new ATOM 0 HG21 VAL A 8 13.111 -1.434 -1.589 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.695 -1.351 0.139 1.00 0.00 H new ATOM 0 HG23 VAL A 8 12.067 -2.679 -0.864 1.00 0.00 H new ATOM 110 N ALA A 9 8.039 -0.989 -1.571 1.00 0.00 N ATOM 111 CA ALA A 9 6.736 -0.431 -2.024 1.00 0.00 C ATOM 112 C ALA A 9 5.819 -0.238 -0.817 1.00 0.00 C ATOM 113 O ALA A 9 5.121 0.750 -0.704 1.00 0.00 O ATOM 114 CB ALA A 9 6.161 -1.481 -2.975 1.00 0.00 C ATOM 0 H ALA A 9 8.361 -1.813 -2.079 1.00 0.00 H new ATOM 0 HA ALA A 9 6.840 0.538 -2.513 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.197 -1.141 -3.352 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.846 -1.629 -3.810 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.030 -2.422 -2.441 1.00 0.00 H new ATOM 120 N ARG A 10 5.825 -1.175 0.092 1.00 0.00 N ATOM 121 CA ARG A 10 4.962 -1.044 1.300 1.00 0.00 C ATOM 122 C ARG A 10 5.511 0.058 2.208 1.00 0.00 C ATOM 123 O ARG A 10 4.776 0.879 2.719 1.00 0.00 O ATOM 124 CB ARG A 10 5.039 -2.403 1.997 1.00 0.00 C ATOM 125 CG ARG A 10 3.986 -2.464 3.106 1.00 0.00 C ATOM 126 CD ARG A 10 4.399 -3.506 4.147 1.00 0.00 C ATOM 127 NE ARG A 10 3.444 -4.633 3.959 1.00 0.00 N ATOM 128 CZ ARG A 10 3.115 -5.385 4.973 1.00 0.00 C ATOM 129 NH1 ARG A 10 4.012 -6.143 5.543 1.00 0.00 N ATOM 130 NH2 ARG A 10 1.887 -5.380 5.417 1.00 0.00 N ATOM 0 H ARG A 10 6.389 -2.024 0.050 1.00 0.00 H new ATOM 0 HA ARG A 10 3.935 -0.778 1.052 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.872 -3.204 1.277 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.034 -2.554 2.416 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.881 -1.486 3.577 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.014 -2.721 2.685 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.428 -3.831 3.995 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.339 -3.101 5.157 1.00 0.00 H new ATOM 0 HE ARG A 10 3.047 -4.817 3.038 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.971 -6.148 5.196 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.754 -6.731 6.336 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.186 -4.788 4.971 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.629 -5.968 6.210 1.00 0.00 H new ATOM 144 N SER A 11 6.801 0.086 2.408 1.00 0.00 N ATOM 145 CA SER A 11 7.395 1.143 3.276 1.00 0.00 C ATOM 146 C SER A 11 6.861 2.514 2.859 1.00 0.00 C ATOM 147 O SER A 11 6.189 3.186 3.616 1.00 0.00 O ATOM 148 CB SER A 11 8.901 1.058 3.034 1.00 0.00 C ATOM 149 OG SER A 11 9.555 2.064 3.797 1.00 0.00 O ATOM 0 H SER A 11 7.467 -0.575 2.009 1.00 0.00 H new ATOM 0 HA SER A 11 7.147 1.006 4.329 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.272 0.072 3.316 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.119 1.189 1.974 1.00 0.00 H new ATOM 0 HG SER A 11 10.522 2.012 3.646 1.00 0.00 H new ATOM 155 N ASN A 12 7.149 2.932 1.656 1.00 0.00 N ATOM 156 CA ASN A 12 6.650 4.256 1.191 1.00 0.00 C ATOM 157 C ASN A 12 5.163 4.396 1.526 1.00 0.00 C ATOM 158 O ASN A 12 4.726 5.401 2.052 1.00 0.00 O ATOM 159 CB ASN A 12 6.865 4.252 -0.322 1.00 0.00 C ATOM 160 CG ASN A 12 8.353 4.438 -0.625 1.00 0.00 C ATOM 161 OD1 ASN A 12 8.808 5.545 -0.841 1.00 0.00 O ATOM 162 ND2 ASN A 12 9.138 3.395 -0.648 1.00 0.00 N ATOM 0 H ASN A 12 7.707 2.414 0.977 1.00 0.00 H new ATOM 0 HA ASN A 12 7.166 5.089 1.669 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.510 3.313 -0.748 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.286 5.051 -0.785 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.132 3.509 -0.847 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.757 2.466 -0.467 1.00 0.00 H new ATOM 169 N PHE A 13 4.386 3.391 1.231 1.00 0.00 N ATOM 170 CA PHE A 13 2.928 3.457 1.538 1.00 0.00 C ATOM 171 C PHE A 13 2.725 3.783 3.021 1.00 0.00 C ATOM 172 O PHE A 13 1.839 4.530 3.390 1.00 0.00 O ATOM 173 CB PHE A 13 2.396 2.061 1.207 1.00 0.00 C ATOM 174 CG PHE A 13 1.076 1.832 1.907 1.00 0.00 C ATOM 175 CD1 PHE A 13 0.951 0.793 2.836 1.00 0.00 C ATOM 176 CD2 PHE A 13 -0.018 2.657 1.626 1.00 0.00 C ATOM 177 CE1 PHE A 13 -0.270 0.580 3.486 1.00 0.00 C ATOM 178 CE2 PHE A 13 -1.240 2.444 2.276 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.365 1.405 3.205 1.00 0.00 C ATOM 0 H PHE A 13 4.697 2.525 0.790 1.00 0.00 H new ATOM 0 HA PHE A 13 2.411 4.230 0.970 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.268 1.957 0.129 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.117 1.305 1.517 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.796 0.156 3.051 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.080 3.458 0.908 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.367 -0.221 4.204 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.085 3.081 2.061 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.308 1.240 3.706 1.00 0.00 H new ATOM 189 N ASN A 14 3.548 3.236 3.873 1.00 0.00 N ATOM 190 CA ASN A 14 3.410 3.524 5.328 1.00 0.00 C ATOM 191 C ASN A 14 3.832 4.966 5.591 1.00 0.00 C ATOM 192 O ASN A 14 3.337 5.623 6.485 1.00 0.00 O ATOM 193 CB ASN A 14 4.359 2.546 6.021 1.00 0.00 C ATOM 194 CG ASN A 14 3.608 1.254 6.354 1.00 0.00 C ATOM 195 OD1 ASN A 14 3.936 0.574 7.306 1.00 0.00 O ATOM 196 ND2 ASN A 14 2.606 0.886 5.603 1.00 0.00 N ATOM 0 H ASN A 14 4.309 2.603 3.625 1.00 0.00 H new ATOM 0 HA ASN A 14 2.388 3.408 5.690 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.209 2.328 5.375 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.757 2.993 6.932 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.098 0.027 5.815 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.331 1.457 4.804 1.00 0.00 H new ATOM 203 N VAL A 15 4.737 5.462 4.798 1.00 0.00 N ATOM 204 CA VAL A 15 5.200 6.864 4.965 1.00 0.00 C ATOM 205 C VAL A 15 4.035 7.820 4.671 1.00 0.00 C ATOM 206 O VAL A 15 3.803 8.776 5.383 1.00 0.00 O ATOM 207 CB VAL A 15 6.344 7.001 3.942 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.070 8.131 2.944 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.652 7.288 4.681 1.00 0.00 C ATOM 0 H VAL A 15 5.180 4.951 4.034 1.00 0.00 H new ATOM 0 HA VAL A 15 5.541 7.105 5.972 1.00 0.00 H new ATOM 0 HB VAL A 15 6.418 6.066 3.387 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.897 8.200 2.237 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.146 7.923 2.404 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.972 9.075 3.481 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.464 7.385 3.960 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.555 8.215 5.246 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.871 6.468 5.365 1.00 0.00 H new ATOM 219 N CYS A 16 3.305 7.560 3.619 1.00 0.00 N ATOM 220 CA CYS A 16 2.157 8.443 3.266 1.00 0.00 C ATOM 221 C CYS A 16 1.072 8.366 4.344 1.00 0.00 C ATOM 222 O CYS A 16 0.304 9.289 4.530 1.00 0.00 O ATOM 223 CB CYS A 16 1.632 7.895 1.938 1.00 0.00 C ATOM 224 SG CYS A 16 0.129 8.787 1.465 1.00 0.00 S ATOM 0 H CYS A 16 3.455 6.773 2.988 1.00 0.00 H new ATOM 0 HA CYS A 16 2.452 9.490 3.190 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.391 8.003 1.163 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.421 6.830 2.031 1.00 0.00 H new ATOM 229 N ARG A 17 1.002 7.274 5.055 1.00 0.00 N ATOM 230 CA ARG A 17 -0.036 7.144 6.118 1.00 0.00 C ATOM 231 C ARG A 17 0.351 7.971 7.349 1.00 0.00 C ATOM 232 O ARG A 17 -0.493 8.499 8.044 1.00 0.00 O ATOM 233 CB ARG A 17 -0.068 5.654 6.463 1.00 0.00 C ATOM 234 CG ARG A 17 -0.313 4.838 5.193 1.00 0.00 C ATOM 235 CD ARG A 17 -1.799 4.482 5.090 1.00 0.00 C ATOM 236 NE ARG A 17 -1.925 3.161 5.769 1.00 0.00 N ATOM 237 CZ ARG A 17 -2.524 3.076 6.926 1.00 0.00 C ATOM 238 NH1 ARG A 17 -3.827 3.030 6.983 1.00 0.00 N ATOM 239 NH2 ARG A 17 -1.819 3.033 8.022 1.00 0.00 N ATOM 0 H ARG A 17 1.617 6.468 4.947 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.009 7.508 5.787 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.875 5.356 6.922 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.854 5.456 7.192 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -0.004 5.408 4.317 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.289 3.929 5.211 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.420 5.236 5.574 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.120 4.424 4.050 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.543 2.323 5.330 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.376 3.060 6.124 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.296 2.964 7.886 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.801 3.066 7.975 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.286 2.967 8.926 1.00 0.00 H new ATOM 253 N LEU A 18 1.622 8.083 7.627 1.00 0.00 N ATOM 254 CA LEU A 18 2.058 8.871 8.815 1.00 0.00 C ATOM 255 C LEU A 18 1.398 10.260 8.813 1.00 0.00 C ATOM 256 O LEU A 18 0.795 10.652 9.792 1.00 0.00 O ATOM 257 CB LEU A 18 3.585 8.966 8.688 1.00 0.00 C ATOM 258 CG LEU A 18 4.128 10.096 9.568 1.00 0.00 C ATOM 259 CD1 LEU A 18 4.997 9.504 10.679 1.00 0.00 C ATOM 260 CD2 LEU A 18 4.975 11.041 8.713 1.00 0.00 C ATOM 0 H LEU A 18 2.376 7.663 7.083 1.00 0.00 H new ATOM 0 HA LEU A 18 1.766 8.405 9.756 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.040 8.019 8.980 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.859 9.144 7.648 1.00 0.00 H new ATOM 0 HG LEU A 18 3.297 10.646 10.009 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.384 10.308 11.306 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.398 8.826 11.287 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.829 8.956 10.237 1.00 0.00 H new ATOM 0 HD21 LEU A 18 5.363 11.847 9.336 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.806 10.489 8.275 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.360 11.462 7.918 1.00 0.00 H new ATOM 272 N PRO A 19 1.527 10.964 7.715 1.00 0.00 N ATOM 273 CA PRO A 19 0.922 12.315 7.612 1.00 0.00 C ATOM 274 C PRO A 19 -0.603 12.208 7.508 1.00 0.00 C ATOM 275 O PRO A 19 -1.198 11.235 7.928 1.00 0.00 O ATOM 276 CB PRO A 19 1.523 12.879 6.324 1.00 0.00 C ATOM 277 CG PRO A 19 1.885 11.679 5.514 1.00 0.00 C ATOM 278 CD PRO A 19 2.232 10.585 6.488 1.00 0.00 C ATOM 0 HA PRO A 19 1.122 12.945 8.478 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.808 13.511 5.797 1.00 0.00 H new ATOM 0 HB3 PRO A 19 2.398 13.494 6.532 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.054 11.379 4.875 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.729 11.895 4.859 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.906 9.610 6.126 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.308 10.521 6.650 1.00 0.00 H new ATOM 286 N GLY A 20 -1.237 13.203 6.954 1.00 0.00 N ATOM 287 CA GLY A 20 -2.722 13.165 6.823 1.00 0.00 C ATOM 288 C GLY A 20 -3.102 12.897 5.365 1.00 0.00 C ATOM 289 O GLY A 20 -3.782 13.684 4.736 1.00 0.00 O ATOM 0 H GLY A 20 -0.791 14.043 6.585 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.134 12.387 7.466 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.151 14.111 7.153 1.00 0.00 H new ATOM 293 N THR A 21 -2.668 11.793 4.825 1.00 0.00 N ATOM 294 CA THR A 21 -3.001 11.473 3.407 1.00 0.00 C ATOM 295 C THR A 21 -3.921 10.250 3.346 1.00 0.00 C ATOM 296 O THR A 21 -3.792 9.337 4.136 1.00 0.00 O ATOM 297 CB THR A 21 -1.655 11.166 2.747 1.00 0.00 C ATOM 298 OG1 THR A 21 -0.703 12.142 3.145 1.00 0.00 O ATOM 299 CG2 THR A 21 -1.810 11.192 1.226 1.00 0.00 C ATOM 0 H THR A 21 -2.096 11.097 5.304 1.00 0.00 H new ATOM 0 HA THR A 21 -3.523 12.289 2.908 1.00 0.00 H new ATOM 0 HB THR A 21 -1.316 10.177 3.056 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.161 11.947 2.725 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.850 10.973 0.759 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.541 10.443 0.922 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.150 12.179 0.912 1.00 0.00 H new ATOM 307 N PRO A 22 -4.825 10.279 2.403 1.00 0.00 N ATOM 308 CA PRO A 22 -5.781 9.157 2.230 1.00 0.00 C ATOM 309 C PRO A 22 -5.066 7.931 1.656 1.00 0.00 C ATOM 310 O PRO A 22 -4.087 8.048 0.946 1.00 0.00 O ATOM 311 CB PRO A 22 -6.803 9.707 1.240 1.00 0.00 C ATOM 312 CG PRO A 22 -6.075 10.772 0.483 1.00 0.00 C ATOM 313 CD PRO A 22 -5.039 11.343 1.416 1.00 0.00 C ATOM 0 HA PRO A 22 -6.236 8.831 3.166 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.165 8.926 0.572 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.673 10.114 1.756 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.605 10.358 -0.409 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -6.764 11.548 0.150 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.118 11.588 0.887 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.390 12.261 1.888 1.00 0.00 H new ATOM 321 N GLU A 23 -5.547 6.757 1.959 1.00 0.00 N ATOM 322 CA GLU A 23 -4.895 5.525 1.431 1.00 0.00 C ATOM 323 C GLU A 23 -4.770 5.606 -0.093 1.00 0.00 C ATOM 324 O GLU A 23 -3.836 5.094 -0.678 1.00 0.00 O ATOM 325 CB GLU A 23 -5.831 4.384 1.830 1.00 0.00 C ATOM 326 CG GLU A 23 -5.100 3.048 1.688 1.00 0.00 C ATOM 327 CD GLU A 23 -5.926 1.944 2.350 1.00 0.00 C ATOM 328 OE1 GLU A 23 -6.959 2.261 2.916 1.00 0.00 O ATOM 329 OE2 GLU A 23 -5.512 0.798 2.279 1.00 0.00 O ATOM 0 H GLU A 23 -6.363 6.597 2.549 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.889 5.387 1.826 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.167 4.519 2.858 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.720 4.392 1.200 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.942 2.817 0.634 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.115 3.109 2.152 1.00 0.00 H new ATOM 336 N ALA A 24 -5.709 6.241 -0.739 1.00 0.00 N ATOM 337 CA ALA A 24 -5.653 6.353 -2.226 1.00 0.00 C ATOM 338 C ALA A 24 -4.353 7.032 -2.665 1.00 0.00 C ATOM 339 O ALA A 24 -3.642 6.542 -3.520 1.00 0.00 O ATOM 340 CB ALA A 24 -6.857 7.217 -2.602 1.00 0.00 C ATOM 0 H ALA A 24 -6.514 6.688 -0.301 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.678 5.377 -2.711 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.888 7.347 -3.684 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.773 6.729 -2.269 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.770 8.191 -2.121 1.00 0.00 H new ATOM 346 N LEU A 25 -4.037 8.161 -2.092 1.00 0.00 N ATOM 347 CA LEU A 25 -2.791 8.874 -2.480 1.00 0.00 C ATOM 348 C LEU A 25 -1.560 8.049 -2.087 1.00 0.00 C ATOM 349 O LEU A 25 -0.512 8.156 -2.693 1.00 0.00 O ATOM 350 CB LEU A 25 -2.842 10.186 -1.699 1.00 0.00 C ATOM 351 CG LEU A 25 -2.627 11.361 -2.654 1.00 0.00 C ATOM 352 CD1 LEU A 25 -3.588 12.496 -2.295 1.00 0.00 C ATOM 353 CD2 LEU A 25 -1.186 11.861 -2.537 1.00 0.00 C ATOM 0 H LEU A 25 -4.591 8.620 -1.369 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.720 9.040 -3.555 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.804 10.284 -1.196 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.076 10.189 -0.924 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.816 11.033 -3.676 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.434 13.333 -2.976 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.616 12.143 -2.380 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.400 12.822 -1.272 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.035 12.698 -3.218 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.996 12.187 -1.514 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.499 11.055 -2.795 1.00 0.00 H new ATOM 365 N CYS A 26 -1.679 7.226 -1.080 1.00 0.00 N ATOM 366 CA CYS A 26 -0.514 6.397 -0.652 1.00 0.00 C ATOM 367 C CYS A 26 -0.387 5.155 -1.540 1.00 0.00 C ATOM 368 O CYS A 26 0.676 4.842 -2.037 1.00 0.00 O ATOM 369 CB CYS A 26 -0.824 5.991 0.790 1.00 0.00 C ATOM 370 SG CYS A 26 -1.356 7.443 1.732 1.00 0.00 S ATOM 0 H CYS A 26 -2.531 7.092 -0.536 1.00 0.00 H new ATOM 0 HA CYS A 26 0.427 6.941 -0.732 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.605 5.230 0.804 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.059 5.550 1.252 1.00 0.00 H new ATOM 375 N ALA A 27 -1.462 4.440 -1.738 1.00 0.00 N ATOM 376 CA ALA A 27 -1.400 3.214 -2.587 1.00 0.00 C ATOM 377 C ALA A 27 -1.245 3.588 -4.064 1.00 0.00 C ATOM 378 O ALA A 27 -0.390 3.075 -4.756 1.00 0.00 O ATOM 379 CB ALA A 27 -2.732 2.503 -2.353 1.00 0.00 C ATOM 0 H ALA A 27 -2.381 4.652 -1.349 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.548 2.584 -2.333 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.765 1.588 -2.945 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.832 2.256 -1.296 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.551 3.157 -2.651 1.00 0.00 H new ATOM 385 N THR A 28 -2.071 4.470 -4.553 1.00 0.00 N ATOM 386 CA THR A 28 -1.977 4.865 -5.990 1.00 0.00 C ATOM 387 C THR A 28 -0.598 5.458 -6.304 1.00 0.00 C ATOM 388 O THR A 28 0.009 5.137 -7.306 1.00 0.00 O ATOM 389 CB THR A 28 -3.068 5.919 -6.182 1.00 0.00 C ATOM 390 OG1 THR A 28 -4.340 5.332 -5.937 1.00 0.00 O ATOM 391 CG2 THR A 28 -3.018 6.453 -7.614 1.00 0.00 C ATOM 0 H THR A 28 -2.807 4.935 -4.022 1.00 0.00 H new ATOM 0 HA THR A 28 -2.106 4.011 -6.655 1.00 0.00 H new ATOM 0 HB THR A 28 -2.906 6.741 -5.485 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.609 5.510 -5.012 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.796 7.204 -7.750 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.043 6.903 -7.801 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.179 5.633 -8.314 1.00 0.00 H new ATOM 399 N TYR A 29 -0.103 6.327 -5.465 1.00 0.00 N ATOM 400 CA TYR A 29 1.232 6.941 -5.734 1.00 0.00 C ATOM 401 C TYR A 29 2.342 5.889 -5.627 1.00 0.00 C ATOM 402 O TYR A 29 3.452 6.101 -6.073 1.00 0.00 O ATOM 403 CB TYR A 29 1.401 8.010 -4.655 1.00 0.00 C ATOM 404 CG TYR A 29 2.610 8.859 -4.970 1.00 0.00 C ATOM 405 CD1 TYR A 29 3.716 8.851 -4.110 1.00 0.00 C ATOM 406 CD2 TYR A 29 2.627 9.655 -6.123 1.00 0.00 C ATOM 407 CE1 TYR A 29 4.836 9.639 -4.400 1.00 0.00 C ATOM 408 CE2 TYR A 29 3.749 10.443 -6.414 1.00 0.00 C ATOM 409 CZ TYR A 29 4.853 10.434 -5.553 1.00 0.00 C ATOM 410 OH TYR A 29 5.958 11.212 -5.839 1.00 0.00 O ATOM 0 H TYR A 29 -0.561 6.638 -4.609 1.00 0.00 H new ATOM 0 HA TYR A 29 1.294 7.359 -6.739 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.509 8.634 -4.604 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.518 7.540 -3.678 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.704 8.236 -3.222 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.776 9.661 -6.787 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.687 9.634 -3.735 1.00 0.00 H new ATOM 0 HE2 TYR A 29 3.762 11.057 -7.302 1.00 0.00 H new ATOM 0 HH TYR A 29 5.807 11.701 -6.675 1.00 0.00 H new ATOM 420 N THR A 30 2.056 4.760 -5.039 1.00 0.00 N ATOM 421 CA THR A 30 3.105 3.706 -4.910 1.00 0.00 C ATOM 422 C THR A 30 2.771 2.505 -5.799 1.00 0.00 C ATOM 423 O THR A 30 3.634 1.730 -6.161 1.00 0.00 O ATOM 424 CB THR A 30 3.083 3.305 -3.433 1.00 0.00 C ATOM 425 OG1 THR A 30 1.751 3.000 -3.045 1.00 0.00 O ATOM 426 CG2 THR A 30 3.615 4.460 -2.582 1.00 0.00 C ATOM 0 H THR A 30 1.147 4.521 -4.644 1.00 0.00 H new ATOM 0 HA THR A 30 4.086 4.063 -5.223 1.00 0.00 H new ATOM 0 HB THR A 30 3.713 2.428 -3.285 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.267 3.831 -2.856 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.599 4.174 -1.530 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.638 4.691 -2.880 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.987 5.339 -2.729 1.00 0.00 H new ATOM 434 N GLY A 31 1.526 2.344 -6.152 1.00 0.00 N ATOM 435 CA GLY A 31 1.142 1.191 -7.015 1.00 0.00 C ATOM 436 C GLY A 31 0.572 0.071 -6.144 1.00 0.00 C ATOM 437 O GLY A 31 0.573 -1.083 -6.522 1.00 0.00 O ATOM 0 H GLY A 31 0.759 2.959 -5.881 1.00 0.00 H new ATOM 0 HA2 GLY A 31 0.403 1.505 -7.752 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.010 0.831 -7.567 1.00 0.00 H new ATOM 441 N CYS A 32 0.080 0.404 -4.982 1.00 0.00 N ATOM 442 CA CYS A 32 -0.493 -0.642 -4.090 1.00 0.00 C ATOM 443 C CYS A 32 -1.951 -0.913 -4.473 1.00 0.00 C ATOM 444 O CYS A 32 -2.507 -0.251 -5.327 1.00 0.00 O ATOM 445 CB CYS A 32 -0.406 -0.055 -2.680 1.00 0.00 C ATOM 446 SG CYS A 32 0.321 -1.279 -1.560 1.00 0.00 S ATOM 0 H CYS A 32 0.050 1.354 -4.613 1.00 0.00 H new ATOM 0 HA CYS A 32 0.039 -1.590 -4.166 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.200 0.851 -2.689 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.399 0.229 -2.331 1.00 0.00 H new ATOM 451 N ILE A 33 -2.575 -1.876 -3.854 1.00 0.00 N ATOM 452 CA ILE A 33 -3.996 -2.179 -4.194 1.00 0.00 C ATOM 453 C ILE A 33 -4.800 -2.473 -2.924 1.00 0.00 C ATOM 454 O ILE A 33 -4.267 -2.921 -1.930 1.00 0.00 O ATOM 455 CB ILE A 33 -3.935 -3.417 -5.089 1.00 0.00 C ATOM 456 CG1 ILE A 33 -3.421 -4.607 -4.277 1.00 0.00 C ATOM 457 CG2 ILE A 33 -2.991 -3.156 -6.263 1.00 0.00 C ATOM 458 CD1 ILE A 33 -4.609 -5.425 -3.762 1.00 0.00 C ATOM 0 H ILE A 33 -2.165 -2.466 -3.129 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.486 -1.341 -4.689 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.932 -3.638 -5.469 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.776 -5.232 -4.895 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.817 -4.256 -3.440 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.949 -4.040 -6.900 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.357 -2.308 -6.843 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.993 -2.933 -5.885 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.243 -6.273 -3.183 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.236 -4.797 -3.129 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.195 -5.788 -4.607 1.00 0.00 H new ATOM 470 N ILE A 34 -6.081 -2.221 -2.954 1.00 0.00 N ATOM 471 CA ILE A 34 -6.923 -2.485 -1.751 1.00 0.00 C ATOM 472 C ILE A 34 -7.945 -3.588 -2.047 1.00 0.00 C ATOM 473 O ILE A 34 -8.720 -3.494 -2.979 1.00 0.00 O ATOM 474 CB ILE A 34 -7.635 -1.162 -1.472 1.00 0.00 C ATOM 475 CG1 ILE A 34 -6.607 -0.099 -1.082 1.00 0.00 C ATOM 476 CG2 ILE A 34 -8.632 -1.348 -0.327 1.00 0.00 C ATOM 477 CD1 ILE A 34 -7.271 1.279 -1.099 1.00 0.00 C ATOM 0 H ILE A 34 -6.581 -1.844 -3.759 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.331 -2.821 -0.900 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.166 -0.843 -2.369 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.207 -0.310 -0.090 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.766 -0.118 -1.775 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -9.139 -0.404 -0.129 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -9.367 -2.104 -0.604 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -8.101 -1.670 0.569 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.540 2.038 -0.821 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.649 1.488 -2.100 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -8.097 1.294 -0.388 1.00 0.00 H new ATOM 489 N ILE A 35 -7.956 -4.631 -1.261 1.00 0.00 N ATOM 490 CA ILE A 35 -8.932 -5.733 -1.501 1.00 0.00 C ATOM 491 C ILE A 35 -9.978 -5.766 -0.383 1.00 0.00 C ATOM 492 O ILE A 35 -9.691 -5.432 0.750 1.00 0.00 O ATOM 493 CB ILE A 35 -8.100 -7.016 -1.494 1.00 0.00 C ATOM 494 CG1 ILE A 35 -7.500 -7.231 -0.102 1.00 0.00 C ATOM 495 CG2 ILE A 35 -6.973 -6.900 -2.522 1.00 0.00 C ATOM 496 CD1 ILE A 35 -7.207 -8.718 0.103 1.00 0.00 C ATOM 0 H ILE A 35 -7.333 -4.767 -0.465 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.472 -5.605 -2.439 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.739 -7.862 -1.748 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.583 -6.651 0.004 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -8.192 -6.877 0.662 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.380 -7.815 -2.517 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.399 -6.750 -3.514 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.335 -6.053 -2.269 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.780 -8.871 1.094 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -8.133 -9.287 0.015 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.499 -9.057 -0.654 1.00 0.00 H new ATOM 508 N PRO A 36 -11.166 -6.167 -0.746 1.00 0.00 N ATOM 509 CA PRO A 36 -12.277 -6.246 0.231 1.00 0.00 C ATOM 510 C PRO A 36 -12.118 -7.476 1.131 1.00 0.00 C ATOM 511 O PRO A 36 -13.029 -8.266 1.282 1.00 0.00 O ATOM 512 CB PRO A 36 -13.515 -6.380 -0.647 1.00 0.00 C ATOM 513 CG PRO A 36 -13.024 -6.979 -1.928 1.00 0.00 C ATOM 514 CD PRO A 36 -11.580 -6.576 -2.091 1.00 0.00 C ATOM 0 HA PRO A 36 -12.319 -5.385 0.898 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.265 -7.016 -0.176 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.983 -5.411 -0.819 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.119 -8.065 -1.905 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.619 -6.625 -2.770 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.975 -7.404 -2.459 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.473 -5.760 -2.806 1.00 0.00 H new ATOM 553 N CYS A 40 -4.505 -11.656 0.460 1.00 0.00 N ATOM 554 CA CYS A 40 -4.090 -11.285 -0.923 1.00 0.00 C ATOM 555 C CYS A 40 -3.355 -12.454 -1.584 1.00 0.00 C ATOM 556 O CYS A 40 -2.915 -13.369 -0.916 1.00 0.00 O ATOM 557 CB CYS A 40 -3.155 -10.090 -0.749 1.00 0.00 C ATOM 558 SG CYS A 40 -3.875 -8.640 -1.558 1.00 0.00 S ATOM 0 HA CYS A 40 -4.941 -11.045 -1.560 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.998 -9.888 0.311 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.179 -10.313 -1.179 1.00 0.00 H new ATOM 563 N PRO A 41 -3.249 -12.384 -2.883 1.00 0.00 N ATOM 564 CA PRO A 41 -2.563 -13.451 -3.650 1.00 0.00 C ATOM 565 C PRO A 41 -1.051 -13.383 -3.426 1.00 0.00 C ATOM 566 O PRO A 41 -0.525 -12.388 -2.968 1.00 0.00 O ATOM 567 CB PRO A 41 -2.913 -13.131 -5.101 1.00 0.00 C ATOM 568 CG PRO A 41 -3.210 -11.666 -5.113 1.00 0.00 C ATOM 569 CD PRO A 41 -3.751 -11.313 -3.752 1.00 0.00 C ATOM 0 HA PRO A 41 -2.868 -14.455 -3.354 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.086 -13.372 -5.769 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.773 -13.711 -5.437 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.309 -11.092 -5.330 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.936 -11.426 -5.890 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.399 -10.335 -3.424 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.840 -11.277 -3.752 1.00 0.00 H new ATOM 577 N GLY A 42 -0.348 -14.434 -3.745 1.00 0.00 N ATOM 578 CA GLY A 42 1.130 -14.434 -3.551 1.00 0.00 C ATOM 579 C GLY A 42 1.804 -13.781 -4.760 1.00 0.00 C ATOM 580 O GLY A 42 3.006 -13.853 -4.924 1.00 0.00 O ATOM 0 H GLY A 42 -0.734 -15.295 -4.133 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.388 -13.892 -2.641 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.491 -15.455 -3.427 1.00 0.00 H new ATOM 584 N ASP A 43 1.042 -13.144 -5.607 1.00 0.00 N ATOM 585 CA ASP A 43 1.647 -12.488 -6.801 1.00 0.00 C ATOM 586 C ASP A 43 1.812 -10.987 -6.552 1.00 0.00 C ATOM 587 O ASP A 43 2.611 -10.326 -7.185 1.00 0.00 O ATOM 588 CB ASP A 43 0.657 -12.740 -7.940 1.00 0.00 C ATOM 589 CG ASP A 43 1.267 -12.264 -9.258 1.00 0.00 C ATOM 590 OD1 ASP A 43 2.438 -11.920 -9.257 1.00 0.00 O ATOM 591 OD2 ASP A 43 0.553 -12.248 -10.248 1.00 0.00 O ATOM 0 H ASP A 43 0.030 -13.050 -5.524 1.00 0.00 H new ATOM 0 HA ASP A 43 2.637 -12.882 -7.031 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.417 -13.802 -8.000 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -0.277 -12.213 -7.748 1.00 0.00 H new ATOM 596 N TYR A 44 1.063 -10.444 -5.631 1.00 0.00 N ATOM 597 CA TYR A 44 1.180 -8.986 -5.339 1.00 0.00 C ATOM 598 C TYR A 44 0.843 -8.715 -3.870 1.00 0.00 C ATOM 599 O TYR A 44 0.075 -7.829 -3.554 1.00 0.00 O ATOM 600 CB TYR A 44 0.161 -8.311 -6.257 1.00 0.00 C ATOM 601 CG TYR A 44 0.724 -6.999 -6.750 1.00 0.00 C ATOM 602 CD1 TYR A 44 1.455 -6.954 -7.944 1.00 0.00 C ATOM 603 CD2 TYR A 44 0.518 -5.826 -6.013 1.00 0.00 C ATOM 604 CE1 TYR A 44 1.978 -5.738 -8.400 1.00 0.00 C ATOM 605 CE2 TYR A 44 1.041 -4.611 -6.469 1.00 0.00 C ATOM 606 CZ TYR A 44 1.771 -4.567 -7.662 1.00 0.00 C ATOM 607 OH TYR A 44 2.288 -3.369 -8.111 1.00 0.00 O ATOM 0 H TYR A 44 0.376 -10.946 -5.069 1.00 0.00 H new ATOM 0 HA TYR A 44 2.189 -8.611 -5.509 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.071 -8.960 -7.101 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.772 -8.140 -5.720 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.615 -7.858 -8.513 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.045 -5.859 -5.092 1.00 0.00 H new ATOM 0 HE1 TYR A 44 2.541 -5.704 -9.321 1.00 0.00 H new ATOM 0 HE2 TYR A 44 0.881 -3.707 -5.900 1.00 0.00 H new ATOM 0 HH TYR A 44 1.819 -2.627 -7.676 1.00 0.00 H new ATOM 617 N ALA A 45 1.412 -9.472 -2.972 1.00 0.00 N ATOM 618 CA ALA A 45 1.123 -9.258 -1.524 1.00 0.00 C ATOM 619 C ALA A 45 2.418 -8.968 -0.762 1.00 0.00 C ATOM 620 O ALA A 45 3.181 -9.861 -0.452 1.00 0.00 O ATOM 621 CB ALA A 45 0.503 -10.571 -1.049 1.00 0.00 C ATOM 0 H ALA A 45 2.064 -10.229 -3.177 1.00 0.00 H new ATOM 0 HA ALA A 45 0.461 -8.409 -1.355 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.260 -10.496 0.011 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.406 -10.770 -1.616 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.212 -11.385 -1.202 1.00 0.00 H new ATOM 627 N ASN A 46 2.672 -7.725 -0.458 1.00 0.00 N ATOM 628 CA ASN A 46 3.916 -7.376 0.286 1.00 0.00 C ATOM 629 C ASN A 46 3.907 -5.891 0.657 1.00 0.00 C ATOM 630 O ASN A 46 4.778 -5.482 1.408 1.00 0.00 O ATOM 631 CB ASN A 46 5.059 -7.679 -0.684 1.00 0.00 C ATOM 632 CG ASN A 46 5.799 -8.937 -0.226 1.00 0.00 C ATOM 633 OD1 ASN A 46 6.257 -9.012 0.896 1.00 0.00 O ATOM 634 ND2 ASN A 46 5.934 -9.937 -1.054 1.00 0.00 N ATOM 635 OXT ASN A 46 3.032 -5.188 0.181 1.00 0.00 O ATOM 0 H ASN A 46 2.071 -6.935 -0.693 1.00 0.00 H new ATOM 0 HA ASN A 46 4.013 -7.937 1.215 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.667 -7.822 -1.691 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.747 -6.835 -0.726 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.424 -10.781 -0.758 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.549 -9.874 -1.997 1.00 0.00 H new