USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 315 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 ASN : amide:sc= -2.56 K(o=-4.3,f=-5.1) USER MOD Set 1.2: A 30 THR OG1 : rot 70:sc= -1.77! USER MOD Single : A 2 THR OG1 : rot 40:sc= 1.09 USER MOD Single : A 6 SER OG : rot 180:sc= -0.289! USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.269 K(o=-0.27,f=-1.6!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 1.03 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -5.19! K(o=-5.2!,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.536 -2.267 4.036 1.00 0.00 N ATOM 2 C THR A 1 -6.379 -2.875 2.975 1.00 0.00 C ATOM 3 O THR A 1 -6.904 -2.668 1.899 1.00 0.00 O ATOM 4 CB THR A 1 -7.508 -4.329 4.697 1.00 0.00 C ATOM 5 OG1 THR A 1 -7.949 -4.332 6.047 1.00 0.00 O ATOM 6 CG2 THR A 1 -6.247 -5.183 4.569 1.00 0.00 C ATOM 16 N THR A 2 -5.094 -3.082 3.074 1.00 0.00 N ATOM 17 CA THR A 2 -4.244 -3.070 1.849 1.00 0.00 C ATOM 18 C THR A 2 -3.205 -4.196 1.898 1.00 0.00 C ATOM 19 O THR A 2 -3.065 -4.886 2.888 1.00 0.00 O ATOM 20 CB THR A 2 -3.558 -1.707 1.863 1.00 0.00 C ATOM 21 OG1 THR A 2 -2.957 -1.466 0.598 1.00 0.00 O ATOM 22 CG2 THR A 2 -2.490 -1.695 2.949 1.00 0.00 C ATOM 0 H THR A 2 -4.597 -3.258 3.947 1.00 0.00 H new ATOM 0 HA THR A 2 -4.829 -3.228 0.943 1.00 0.00 H new ATOM 0 HB THR A 2 -4.292 -0.928 2.066 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.550 -1.788 -0.113 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.997 -0.723 2.963 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.954 -1.881 3.918 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.754 -2.473 2.744 1.00 0.00 H new ATOM 30 N CYS A 3 -2.471 -4.380 0.833 1.00 0.00 N ATOM 31 CA CYS A 3 -1.434 -5.452 0.810 1.00 0.00 C ATOM 32 C CYS A 3 -0.307 -5.067 -0.156 1.00 0.00 C ATOM 33 O CYS A 3 -0.492 -5.025 -1.355 1.00 0.00 O ATOM 34 CB CYS A 3 -2.164 -6.707 0.318 1.00 0.00 C ATOM 35 SG CYS A 3 -2.583 -7.756 1.736 1.00 0.00 S ATOM 0 H CYS A 3 -2.545 -3.832 -0.024 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.978 -5.610 1.787 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.069 -6.427 -0.221 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.534 -7.257 -0.381 1.00 0.00 H new ATOM 40 N CYS A 4 0.859 -4.776 0.360 1.00 0.00 N ATOM 41 CA CYS A 4 1.992 -4.388 -0.528 1.00 0.00 C ATOM 42 C CYS A 4 2.920 -5.583 -0.759 1.00 0.00 C ATOM 43 O CYS A 4 2.876 -6.556 -0.031 1.00 0.00 O ATOM 44 CB CYS A 4 2.725 -3.277 0.228 1.00 0.00 C ATOM 45 SG CYS A 4 1.526 -2.060 0.829 1.00 0.00 S ATOM 0 H CYS A 4 1.074 -4.791 1.357 1.00 0.00 H new ATOM 0 HA CYS A 4 1.652 -4.058 -1.510 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.282 -3.699 1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.451 -2.795 -0.427 1.00 0.00 H new ATOM 50 N PRO A 5 3.731 -5.467 -1.774 1.00 0.00 N ATOM 51 CA PRO A 5 4.684 -6.550 -2.121 1.00 0.00 C ATOM 52 C PRO A 5 5.817 -6.643 -1.094 1.00 0.00 C ATOM 53 O PRO A 5 6.614 -7.560 -1.129 1.00 0.00 O ATOM 54 CB PRO A 5 5.224 -6.127 -3.486 1.00 0.00 C ATOM 55 CG PRO A 5 5.046 -4.643 -3.526 1.00 0.00 C ATOM 56 CD PRO A 5 3.835 -4.327 -2.690 1.00 0.00 C ATOM 0 HA PRO A 5 4.215 -7.534 -2.132 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.273 -6.402 -3.599 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.678 -6.613 -4.295 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.929 -4.137 -3.134 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.909 -4.298 -4.551 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.957 -3.389 -2.148 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.941 -4.226 -3.305 1.00 0.00 H new ATOM 64 N SER A 6 5.905 -5.714 -0.178 1.00 0.00 N ATOM 65 CA SER A 6 7.001 -5.785 0.831 1.00 0.00 C ATOM 66 C SER A 6 6.991 -4.546 1.727 1.00 0.00 C ATOM 67 O SER A 6 6.088 -3.735 1.676 1.00 0.00 O ATOM 68 CB SER A 6 8.289 -5.825 0.010 1.00 0.00 C ATOM 69 OG SER A 6 9.392 -5.510 0.850 1.00 0.00 O ATOM 0 H SER A 6 5.273 -4.919 -0.086 1.00 0.00 H new ATOM 0 HA SER A 6 6.895 -6.651 1.485 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.423 -6.813 -0.430 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.230 -5.114 -0.814 1.00 0.00 H new ATOM 0 HG SER A 6 10.220 -5.537 0.326 1.00 0.00 H new ATOM 75 N ILE A 7 7.998 -4.394 2.543 1.00 0.00 N ATOM 76 CA ILE A 7 8.057 -3.206 3.438 1.00 0.00 C ATOM 77 C ILE A 7 8.338 -1.947 2.614 1.00 0.00 C ATOM 78 O ILE A 7 7.861 -0.874 2.924 1.00 0.00 O ATOM 79 CB ILE A 7 9.214 -3.491 4.398 1.00 0.00 C ATOM 80 CG1 ILE A 7 8.956 -4.814 5.125 1.00 0.00 C ATOM 81 CG2 ILE A 7 9.321 -2.358 5.419 1.00 0.00 C ATOM 82 CD1 ILE A 7 7.626 -4.732 5.874 1.00 0.00 C ATOM 0 H ILE A 7 8.782 -5.041 2.628 1.00 0.00 H new ATOM 0 HA ILE A 7 7.121 -3.038 3.971 1.00 0.00 H new ATOM 0 HB ILE A 7 10.146 -3.560 3.836 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.933 -5.636 4.410 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.767 -5.022 5.823 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.145 -2.561 6.103 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.503 -1.417 4.900 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.391 -2.287 5.983 1.00 0.00 H new ATOM 0 HD11 ILE A 7 7.441 -5.673 6.392 1.00 0.00 H new ATOM 0 HD12 ILE A 7 7.667 -3.920 6.600 1.00 0.00 H new ATOM 0 HD13 ILE A 7 6.820 -4.544 5.165 1.00 0.00 H new ATOM 94 N VAL A 8 9.101 -2.071 1.561 1.00 0.00 N ATOM 95 CA VAL A 8 9.399 -0.877 0.720 1.00 0.00 C ATOM 96 C VAL A 8 8.090 -0.235 0.259 1.00 0.00 C ATOM 97 O VAL A 8 7.798 0.901 0.578 1.00 0.00 O ATOM 98 CB VAL A 8 10.185 -1.409 -0.479 1.00 0.00 C ATOM 99 CG1 VAL A 8 10.675 -0.235 -1.328 1.00 0.00 C ATOM 100 CG2 VAL A 8 11.389 -2.214 0.017 1.00 0.00 C ATOM 0 H VAL A 8 9.529 -2.943 1.248 1.00 0.00 H new ATOM 0 HA VAL A 8 9.963 -0.118 1.263 1.00 0.00 H new ATOM 0 HB VAL A 8 9.540 -2.050 -1.080 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.235 -0.613 -2.183 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.819 0.341 -1.681 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.320 0.405 -0.726 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.950 -2.594 -0.837 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.033 -1.572 0.618 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.042 -3.050 0.624 1.00 0.00 H new ATOM 110 N ALA A 9 7.293 -0.957 -0.481 1.00 0.00 N ATOM 111 CA ALA A 9 5.999 -0.387 -0.950 1.00 0.00 C ATOM 112 C ALA A 9 5.170 0.064 0.253 1.00 0.00 C ATOM 113 O ALA A 9 4.931 1.237 0.452 1.00 0.00 O ATOM 114 CB ALA A 9 5.303 -1.532 -1.685 1.00 0.00 C ATOM 0 H ALA A 9 7.482 -1.914 -0.780 1.00 0.00 H new ATOM 0 HA ALA A 9 6.133 0.482 -1.594 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.339 -1.190 -2.062 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.923 -1.859 -2.519 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.149 -2.365 -0.999 1.00 0.00 H new ATOM 120 N ARG A 10 4.739 -0.864 1.063 1.00 0.00 N ATOM 121 CA ARG A 10 3.937 -0.503 2.258 1.00 0.00 C ATOM 122 C ARG A 10 4.525 0.736 2.941 1.00 0.00 C ATOM 123 O ARG A 10 3.807 1.586 3.428 1.00 0.00 O ATOM 124 CB ARG A 10 4.048 -1.729 3.160 1.00 0.00 C ATOM 125 CG ARG A 10 2.867 -1.767 4.125 1.00 0.00 C ATOM 126 CD ARG A 10 2.011 -2.994 3.814 1.00 0.00 C ATOM 127 NE ARG A 10 2.394 -3.995 4.844 1.00 0.00 N ATOM 128 CZ ARG A 10 1.755 -4.043 5.982 1.00 0.00 C ATOM 129 NH1 ARG A 10 0.513 -4.442 6.018 1.00 0.00 N ATOM 130 NH2 ARG A 10 2.359 -3.691 7.084 1.00 0.00 N ATOM 0 H ARG A 10 4.911 -1.862 0.944 1.00 0.00 H new ATOM 0 HA ARG A 10 2.903 -0.256 2.018 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.066 -2.636 2.556 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.984 -1.699 3.717 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.223 -1.807 5.154 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.272 -0.859 4.029 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.948 -2.759 3.867 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.205 -3.367 2.808 1.00 0.00 H new ATOM 0 HE ARG A 10 3.158 -4.646 4.662 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.040 -4.717 5.157 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.015 -4.479 6.907 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.330 -3.379 7.056 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.860 -3.728 7.973 1.00 0.00 H new ATOM 144 N SER A 11 5.825 0.849 2.977 1.00 0.00 N ATOM 145 CA SER A 11 6.450 2.037 3.624 1.00 0.00 C ATOM 146 C SER A 11 6.131 3.299 2.818 1.00 0.00 C ATOM 147 O SER A 11 5.689 4.295 3.352 1.00 0.00 O ATOM 148 CB SER A 11 7.952 1.757 3.609 1.00 0.00 C ATOM 149 OG SER A 11 8.658 2.973 3.818 1.00 0.00 O ATOM 0 H SER A 11 6.480 0.171 2.587 1.00 0.00 H new ATOM 0 HA SER A 11 6.080 2.200 4.636 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.207 1.037 4.386 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.242 1.314 2.656 1.00 0.00 H new ATOM 0 HG SER A 11 9.622 2.797 3.811 1.00 0.00 H new ATOM 155 N ASN A 12 6.347 3.258 1.530 1.00 0.00 N ATOM 156 CA ASN A 12 6.048 4.454 0.688 1.00 0.00 C ATOM 157 C ASN A 12 4.580 4.847 0.858 1.00 0.00 C ATOM 158 O ASN A 12 4.264 5.944 1.276 1.00 0.00 O ATOM 159 CB ASN A 12 6.321 4.012 -0.751 1.00 0.00 C ATOM 160 CG ASN A 12 7.655 3.267 -0.821 1.00 0.00 C ATOM 161 OD1 ASN A 12 8.542 3.508 -0.027 1.00 0.00 O ATOM 162 ND2 ASN A 12 7.834 2.365 -1.747 1.00 0.00 N ATOM 0 H ASN A 12 6.716 2.452 1.026 1.00 0.00 H new ATOM 0 HA ASN A 12 6.651 5.319 0.964 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.515 3.367 -1.102 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.344 4.880 -1.409 1.00 0.00 H new ATOM 0 HD21 ASN A 12 8.719 1.862 -1.804 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.089 2.163 -2.413 1.00 0.00 H new ATOM 169 N PHE A 13 3.681 3.955 0.542 1.00 0.00 N ATOM 170 CA PHE A 13 2.232 4.269 0.691 1.00 0.00 C ATOM 171 C PHE A 13 1.970 4.833 2.093 1.00 0.00 C ATOM 172 O PHE A 13 1.187 5.746 2.273 1.00 0.00 O ATOM 173 CB PHE A 13 1.524 2.917 0.481 1.00 0.00 C ATOM 174 CG PHE A 13 0.285 2.813 1.345 1.00 0.00 C ATOM 175 CD1 PHE A 13 -0.013 1.610 1.996 1.00 0.00 C ATOM 176 CD2 PHE A 13 -0.558 3.919 1.503 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.152 1.514 2.804 1.00 0.00 C ATOM 178 CE2 PHE A 13 -1.695 3.824 2.309 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.993 2.622 2.962 1.00 0.00 C ATOM 0 H PHE A 13 3.888 3.022 0.187 1.00 0.00 H new ATOM 0 HA PHE A 13 1.876 5.019 -0.015 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.250 2.805 -0.568 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.208 2.103 0.721 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.636 0.756 1.875 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.329 4.847 1.001 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.382 0.585 3.305 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.345 4.678 2.428 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.871 2.550 3.587 1.00 0.00 H new ATOM 189 N ASN A 14 2.623 4.296 3.080 1.00 0.00 N ATOM 190 CA ASN A 14 2.417 4.801 4.471 1.00 0.00 C ATOM 191 C ASN A 14 2.990 6.206 4.574 1.00 0.00 C ATOM 192 O ASN A 14 2.489 7.053 5.286 1.00 0.00 O ATOM 193 CB ASN A 14 3.189 3.832 5.369 1.00 0.00 C ATOM 194 CG ASN A 14 2.206 2.912 6.095 1.00 0.00 C ATOM 195 OD1 ASN A 14 1.105 3.314 6.417 1.00 0.00 O ATOM 196 ND2 ASN A 14 2.558 1.686 6.369 1.00 0.00 N ATOM 0 H ASN A 14 3.291 3.530 2.989 1.00 0.00 H new ATOM 0 HA ASN A 14 1.366 4.850 4.756 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.883 3.241 4.771 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.785 4.388 6.093 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.909 1.065 6.853 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.482 1.348 6.099 1.00 0.00 H new ATOM 203 N VAL A 15 4.031 6.454 3.843 1.00 0.00 N ATOM 204 CA VAL A 15 4.656 7.797 3.852 1.00 0.00 C ATOM 205 C VAL A 15 3.689 8.801 3.213 1.00 0.00 C ATOM 206 O VAL A 15 3.809 9.999 3.377 1.00 0.00 O ATOM 207 CB VAL A 15 5.931 7.597 3.019 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.017 8.608 1.872 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.144 7.752 3.928 1.00 0.00 C ATOM 0 H VAL A 15 4.482 5.774 3.231 1.00 0.00 H new ATOM 0 HA VAL A 15 4.884 8.189 4.843 1.00 0.00 H new ATOM 0 HB VAL A 15 5.906 6.598 2.583 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.931 8.437 1.304 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.155 8.488 1.216 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.026 9.619 2.278 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.055 7.612 3.346 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.144 8.749 4.368 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.102 7.006 4.721 1.00 0.00 H new ATOM 219 N CYS A 16 2.739 8.302 2.478 1.00 0.00 N ATOM 220 CA CYS A 16 1.755 9.186 1.804 1.00 0.00 C ATOM 221 C CYS A 16 0.570 9.479 2.726 1.00 0.00 C ATOM 222 O CYS A 16 -0.075 10.505 2.616 1.00 0.00 O ATOM 223 CB CYS A 16 1.303 8.371 0.602 1.00 0.00 C ATOM 224 SG CYS A 16 1.759 9.232 -0.918 1.00 0.00 S ATOM 0 H CYS A 16 2.601 7.305 2.314 1.00 0.00 H new ATOM 0 HA CYS A 16 2.176 10.153 1.530 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.764 7.384 0.625 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.224 8.220 0.637 1.00 0.00 H new ATOM 229 N ARG A 17 0.280 8.594 3.638 1.00 0.00 N ATOM 230 CA ARG A 17 -0.859 8.830 4.568 1.00 0.00 C ATOM 231 C ARG A 17 -0.464 9.886 5.600 1.00 0.00 C ATOM 232 O ARG A 17 -1.280 10.368 6.361 1.00 0.00 O ATOM 233 CB ARG A 17 -1.106 7.483 5.246 1.00 0.00 C ATOM 234 CG ARG A 17 -1.578 6.468 4.203 1.00 0.00 C ATOM 235 CD ARG A 17 -3.083 6.625 3.981 1.00 0.00 C ATOM 236 NE ARG A 17 -3.715 5.737 4.996 1.00 0.00 N ATOM 237 CZ ARG A 17 -4.898 6.022 5.469 1.00 0.00 C ATOM 238 NH1 ARG A 17 -5.184 7.246 5.820 1.00 0.00 N ATOM 239 NH2 ARG A 17 -5.795 5.081 5.592 1.00 0.00 N ATOM 0 H ARG A 17 0.782 7.718 3.780 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.751 9.191 4.056 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.192 7.131 5.724 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -1.855 7.590 6.030 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.044 6.620 3.265 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.353 5.455 4.538 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.396 7.661 4.113 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.366 6.333 2.970 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.223 4.905 5.322 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.483 7.981 5.725 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.109 7.468 6.189 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.571 4.124 5.319 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.719 5.303 5.961 1.00 0.00 H new ATOM 253 N LEU A 18 0.788 10.247 5.623 1.00 0.00 N ATOM 254 CA LEU A 18 1.262 11.264 6.588 1.00 0.00 C ATOM 255 C LEU A 18 0.779 12.658 6.175 1.00 0.00 C ATOM 256 O LEU A 18 0.120 13.336 6.937 1.00 0.00 O ATOM 257 CB LEU A 18 2.780 11.161 6.497 1.00 0.00 C ATOM 258 CG LEU A 18 3.327 10.589 7.802 1.00 0.00 C ATOM 259 CD1 LEU A 18 4.848 10.458 7.708 1.00 0.00 C ATOM 260 CD2 LEU A 18 2.964 11.522 8.959 1.00 0.00 C ATOM 0 H LEU A 18 1.508 9.873 5.005 1.00 0.00 H new ATOM 0 HA LEU A 18 0.890 11.104 7.600 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.063 10.523 5.660 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.212 12.144 6.308 1.00 0.00 H new ATOM 0 HG LEU A 18 2.891 9.606 7.977 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.236 10.049 8.641 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.106 9.792 6.885 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.287 11.440 7.531 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.354 11.114 9.891 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.399 12.506 8.783 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.880 11.612 9.028 1.00 0.00 H new ATOM 272 N PRO A 19 1.122 13.036 4.972 1.00 0.00 N ATOM 273 CA PRO A 19 0.714 14.361 4.446 1.00 0.00 C ATOM 274 C PRO A 19 -0.792 14.399 4.176 1.00 0.00 C ATOM 275 O PRO A 19 -1.571 14.819 5.010 1.00 0.00 O ATOM 276 CB PRO A 19 1.517 14.498 3.154 1.00 0.00 C ATOM 277 CG PRO A 19 1.822 13.096 2.738 1.00 0.00 C ATOM 278 CD PRO A 19 1.913 12.276 3.998 1.00 0.00 C ATOM 0 HA PRO A 19 0.906 15.176 5.144 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.945 15.022 2.388 1.00 0.00 H new ATOM 0 HB3 PRO A 19 2.431 15.069 3.316 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.042 12.710 2.081 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.758 13.053 2.181 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.511 11.273 3.852 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.946 12.160 4.326 1.00 0.00 H new ATOM 286 N GLY A 20 -1.211 13.967 3.022 1.00 0.00 N ATOM 287 CA GLY A 20 -2.667 13.985 2.711 1.00 0.00 C ATOM 288 C GLY A 20 -2.940 13.079 1.514 1.00 0.00 C ATOM 289 O GLY A 20 -3.883 13.277 0.774 1.00 0.00 O ATOM 0 H GLY A 20 -0.611 13.603 2.282 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.239 13.647 3.575 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.991 15.003 2.493 1.00 0.00 H new ATOM 293 N THR A 21 -2.121 12.084 1.316 1.00 0.00 N ATOM 294 CA THR A 21 -2.332 11.171 0.172 1.00 0.00 C ATOM 295 C THR A 21 -3.226 10.009 0.566 1.00 0.00 C ATOM 296 O THR A 21 -2.950 9.299 1.512 1.00 0.00 O ATOM 297 CB THR A 21 -0.968 10.607 -0.188 1.00 0.00 C ATOM 298 OG1 THR A 21 -0.007 11.653 -0.255 1.00 0.00 O ATOM 299 CG2 THR A 21 -1.077 9.901 -1.541 1.00 0.00 C ATOM 0 H THR A 21 -1.314 11.868 1.902 1.00 0.00 H new ATOM 0 HA THR A 21 -2.800 11.709 -0.653 1.00 0.00 H new ATOM 0 HB THR A 21 -0.646 9.898 0.575 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.870 11.278 -0.480 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.106 9.489 -1.816 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.807 9.094 -1.473 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.396 10.616 -2.300 1.00 0.00 H new ATOM 307 N PRO A 22 -4.235 9.823 -0.210 1.00 0.00 N ATOM 308 CA PRO A 22 -5.151 8.699 0.010 1.00 0.00 C ATOM 309 C PRO A 22 -4.442 7.405 -0.376 1.00 0.00 C ATOM 310 O PRO A 22 -3.985 7.236 -1.491 1.00 0.00 O ATOM 311 CB PRO A 22 -6.319 8.995 -0.921 1.00 0.00 C ATOM 312 CG PRO A 22 -5.745 9.873 -1.987 1.00 0.00 C ATOM 313 CD PRO A 22 -4.615 10.643 -1.350 1.00 0.00 C ATOM 0 HA PRO A 22 -5.479 8.585 1.043 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -6.731 8.078 -1.343 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.130 9.495 -0.391 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.384 9.278 -2.826 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -6.503 10.551 -2.380 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.783 10.777 -2.041 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.934 11.638 -1.039 1.00 0.00 H new ATOM 321 N GLU A 23 -4.332 6.510 0.558 1.00 0.00 N ATOM 322 CA GLU A 23 -3.649 5.203 0.308 1.00 0.00 C ATOM 323 C GLU A 23 -3.875 4.714 -1.128 1.00 0.00 C ATOM 324 O GLU A 23 -3.064 3.999 -1.684 1.00 0.00 O ATOM 325 CB GLU A 23 -4.298 4.233 1.297 1.00 0.00 C ATOM 326 CG GLU A 23 -5.787 4.093 0.978 1.00 0.00 C ATOM 327 CD GLU A 23 -6.524 3.556 2.205 1.00 0.00 C ATOM 328 OE1 GLU A 23 -6.769 2.362 2.250 1.00 0.00 O ATOM 329 OE2 GLU A 23 -6.831 4.348 3.081 1.00 0.00 O ATOM 0 H GLU A 23 -4.692 6.625 1.505 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.570 5.286 0.437 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.811 3.260 1.240 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.167 4.596 2.316 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.200 5.059 0.687 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.927 3.419 0.133 1.00 0.00 H new ATOM 336 N ALA A 24 -4.971 5.082 -1.731 1.00 0.00 N ATOM 337 CA ALA A 24 -5.248 4.627 -3.122 1.00 0.00 C ATOM 338 C ALA A 24 -4.284 5.285 -4.114 1.00 0.00 C ATOM 339 O ALA A 24 -3.776 4.643 -5.012 1.00 0.00 O ATOM 340 CB ALA A 24 -6.685 5.070 -3.400 1.00 0.00 C ATOM 0 H ALA A 24 -5.688 5.679 -1.320 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.117 3.550 -3.232 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.969 4.772 -4.409 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.356 4.601 -2.681 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.756 6.154 -3.308 1.00 0.00 H new ATOM 346 N LEU A 25 -4.040 6.560 -3.977 1.00 0.00 N ATOM 347 CA LEU A 25 -3.126 7.244 -4.934 1.00 0.00 C ATOM 348 C LEU A 25 -1.673 6.792 -4.750 1.00 0.00 C ATOM 349 O LEU A 25 -0.925 6.693 -5.705 1.00 0.00 O ATOM 350 CB LEU A 25 -3.261 8.728 -4.610 1.00 0.00 C ATOM 351 CG LEU A 25 -3.176 9.530 -5.905 1.00 0.00 C ATOM 352 CD1 LEU A 25 -4.124 10.725 -5.826 1.00 0.00 C ATOM 353 CD2 LEU A 25 -1.743 10.024 -6.106 1.00 0.00 C ATOM 0 H LEU A 25 -4.432 7.155 -3.247 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.386 7.012 -5.967 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.211 8.919 -4.111 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.472 9.037 -3.924 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.461 8.897 -6.745 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.064 11.299 -6.751 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.145 10.371 -5.684 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.840 11.360 -4.986 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.682 10.597 -7.031 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.456 10.658 -5.267 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.068 9.170 -6.163 1.00 0.00 H new ATOM 365 N CYS A 26 -1.251 6.527 -3.544 1.00 0.00 N ATOM 366 CA CYS A 26 0.169 6.107 -3.359 1.00 0.00 C ATOM 367 C CYS A 26 0.303 4.590 -3.389 1.00 0.00 C ATOM 368 O CYS A 26 1.384 4.060 -3.545 1.00 0.00 O ATOM 369 CB CYS A 26 0.596 6.662 -2.004 1.00 0.00 C ATOM 370 SG CYS A 26 2.034 7.737 -2.243 1.00 0.00 S ATOM 0 H CYS A 26 -1.813 6.581 -2.695 1.00 0.00 H new ATOM 0 HA CYS A 26 0.799 6.486 -4.163 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.222 7.221 -1.550 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.842 5.848 -1.323 1.00 0.00 H new ATOM 375 N ALA A 27 -0.779 3.880 -3.271 1.00 0.00 N ATOM 376 CA ALA A 27 -0.680 2.401 -3.328 1.00 0.00 C ATOM 377 C ALA A 27 -0.633 1.993 -4.785 1.00 0.00 C ATOM 378 O ALA A 27 0.011 1.044 -5.179 1.00 0.00 O ATOM 379 CB ALA A 27 -1.939 1.876 -2.640 1.00 0.00 C ATOM 0 H ALA A 27 -1.718 4.255 -3.139 1.00 0.00 H new ATOM 0 HA ALA A 27 0.209 2.004 -2.838 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.930 0.786 -2.647 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.966 2.232 -1.610 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.820 2.235 -3.171 1.00 0.00 H new ATOM 385 N THR A 28 -1.294 2.754 -5.577 1.00 0.00 N ATOM 386 CA THR A 28 -1.318 2.506 -7.039 1.00 0.00 C ATOM 387 C THR A 28 -0.019 3.036 -7.654 1.00 0.00 C ATOM 388 O THR A 28 0.458 2.540 -8.656 1.00 0.00 O ATOM 389 CB THR A 28 -2.550 3.285 -7.529 1.00 0.00 C ATOM 390 OG1 THR A 28 -3.653 2.395 -7.630 1.00 0.00 O ATOM 391 CG2 THR A 28 -2.286 3.921 -8.895 1.00 0.00 C ATOM 0 H THR A 28 -1.837 3.563 -5.274 1.00 0.00 H new ATOM 0 HA THR A 28 -1.383 1.453 -7.313 1.00 0.00 H new ATOM 0 HB THR A 28 -2.769 4.079 -6.815 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.442 2.886 -7.940 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.172 4.466 -9.220 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.444 4.609 -8.819 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.053 3.141 -9.620 1.00 0.00 H new ATOM 399 N TYR A 29 0.558 4.042 -7.053 1.00 0.00 N ATOM 400 CA TYR A 29 1.828 4.604 -7.593 1.00 0.00 C ATOM 401 C TYR A 29 3.033 3.858 -7.013 1.00 0.00 C ATOM 402 O TYR A 29 4.041 3.688 -7.668 1.00 0.00 O ATOM 403 CB TYR A 29 1.841 6.065 -7.145 1.00 0.00 C ATOM 404 CG TYR A 29 3.178 6.680 -7.486 1.00 0.00 C ATOM 405 CD1 TYR A 29 3.835 7.491 -6.555 1.00 0.00 C ATOM 406 CD2 TYR A 29 3.761 6.435 -8.735 1.00 0.00 C ATOM 407 CE1 TYR A 29 5.075 8.060 -6.871 1.00 0.00 C ATOM 408 CE2 TYR A 29 5.001 7.003 -9.053 1.00 0.00 C ATOM 409 CZ TYR A 29 5.659 7.815 -8.121 1.00 0.00 C ATOM 410 OH TYR A 29 6.881 8.374 -8.433 1.00 0.00 O ATOM 0 H TYR A 29 0.204 4.498 -6.212 1.00 0.00 H new ATOM 0 HA TYR A 29 1.888 4.508 -8.677 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.039 6.615 -7.637 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.661 6.130 -6.072 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.385 7.679 -5.591 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.254 5.808 -9.454 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.581 8.687 -6.152 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.450 6.815 -10.017 1.00 0.00 H new ATOM 0 HH TYR A 29 7.143 8.103 -9.338 1.00 0.00 H new ATOM 420 N THR A 30 2.945 3.414 -5.786 1.00 0.00 N ATOM 421 CA THR A 30 4.099 2.689 -5.179 1.00 0.00 C ATOM 422 C THR A 30 4.035 1.191 -5.509 1.00 0.00 C ATOM 423 O THR A 30 4.991 0.466 -5.314 1.00 0.00 O ATOM 424 CB THR A 30 3.993 2.945 -3.673 1.00 0.00 C ATOM 425 OG1 THR A 30 5.268 2.758 -3.077 1.00 0.00 O ATOM 426 CG2 THR A 30 2.992 1.983 -3.044 1.00 0.00 C ATOM 0 H THR A 30 2.130 3.521 -5.182 1.00 0.00 H new ATOM 0 HA THR A 30 5.055 3.038 -5.570 1.00 0.00 H new ATOM 0 HB THR A 30 3.652 3.967 -3.507 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.868 3.482 -3.353 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.926 2.175 -1.973 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.013 2.128 -3.500 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.321 0.957 -3.209 1.00 0.00 H new ATOM 434 N GLY A 31 2.928 0.725 -6.022 1.00 0.00 N ATOM 435 CA GLY A 31 2.825 -0.721 -6.378 1.00 0.00 C ATOM 436 C GLY A 31 1.801 -1.415 -5.479 1.00 0.00 C ATOM 437 O GLY A 31 0.963 -2.163 -5.941 1.00 0.00 O ATOM 0 H GLY A 31 2.093 1.280 -6.210 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.533 -0.826 -7.423 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.798 -1.200 -6.270 1.00 0.00 H new ATOM 441 N CYS A 32 1.860 -1.177 -4.199 1.00 0.00 N ATOM 442 CA CYS A 32 0.886 -1.828 -3.275 1.00 0.00 C ATOM 443 C CYS A 32 -0.531 -1.721 -3.846 1.00 0.00 C ATOM 444 O CYS A 32 -0.762 -1.064 -4.837 1.00 0.00 O ATOM 445 CB CYS A 32 0.998 -1.042 -1.966 1.00 0.00 C ATOM 446 SG CYS A 32 0.153 -1.943 -0.644 1.00 0.00 S ATOM 0 H CYS A 32 2.539 -0.561 -3.752 1.00 0.00 H new ATOM 0 HA CYS A 32 1.093 -2.889 -3.132 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.046 -0.895 -1.707 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.557 -0.052 -2.085 1.00 0.00 H new ATOM 451 N ILE A 33 -1.484 -2.361 -3.233 1.00 0.00 N ATOM 452 CA ILE A 33 -2.877 -2.278 -3.754 1.00 0.00 C ATOM 453 C ILE A 33 -3.863 -2.185 -2.589 1.00 0.00 C ATOM 454 O ILE A 33 -3.596 -2.655 -1.501 1.00 0.00 O ATOM 455 CB ILE A 33 -3.083 -3.575 -4.538 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.579 -4.757 -3.708 1.00 0.00 C ATOM 457 CG2 ILE A 33 -2.301 -3.509 -5.852 1.00 0.00 C ATOM 458 CD1 ILE A 33 -3.345 -6.022 -4.104 1.00 0.00 C ATOM 0 H ILE A 33 -1.362 -2.935 -2.399 1.00 0.00 H new ATOM 0 HA ILE A 33 -3.039 -1.399 -4.378 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.144 -3.704 -4.752 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.511 -4.900 -3.870 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.715 -4.554 -2.646 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.448 -4.434 -6.410 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -2.657 -2.667 -6.445 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.240 -3.380 -5.638 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.986 -6.865 -3.513 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.409 -5.876 -3.919 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.186 -6.227 -5.163 1.00 0.00 H new ATOM 470 N ILE A 34 -5.003 -1.590 -2.806 1.00 0.00 N ATOM 471 CA ILE A 34 -5.996 -1.487 -1.701 1.00 0.00 C ATOM 472 C ILE A 34 -6.915 -2.705 -1.735 1.00 0.00 C ATOM 473 O ILE A 34 -6.984 -3.412 -2.720 1.00 0.00 O ATOM 474 CB ILE A 34 -6.802 -0.214 -1.962 1.00 0.00 C ATOM 475 CG1 ILE A 34 -5.887 0.905 -2.468 1.00 0.00 C ATOM 476 CG2 ILE A 34 -7.472 0.235 -0.663 1.00 0.00 C ATOM 477 CD1 ILE A 34 -4.987 1.406 -1.335 1.00 0.00 C ATOM 0 H ILE A 34 -5.288 -1.174 -3.693 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.513 -1.451 -0.725 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.556 -0.425 -2.720 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.276 0.539 -3.293 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.487 1.728 -2.856 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.048 1.143 -0.845 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.137 -0.551 -0.306 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.709 0.434 0.090 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.341 2.201 -1.708 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.604 1.790 -0.523 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.374 0.584 -0.967 1.00 0.00 H new ATOM 489 N ILE A 35 -7.623 -2.952 -0.671 1.00 0.00 N ATOM 490 CA ILE A 35 -8.544 -4.131 -0.644 1.00 0.00 C ATOM 491 C ILE A 35 -9.483 -4.053 0.561 1.00 0.00 C ATOM 492 O ILE A 35 -9.181 -3.412 1.549 1.00 0.00 O ATOM 493 CB ILE A 35 -7.644 -5.371 -0.525 1.00 0.00 C ATOM 494 CG1 ILE A 35 -6.416 -5.050 0.335 1.00 0.00 C ATOM 495 CG2 ILE A 35 -7.188 -5.815 -1.915 1.00 0.00 C ATOM 496 CD1 ILE A 35 -5.596 -6.323 0.549 1.00 0.00 C ATOM 0 H ILE A 35 -7.607 -2.393 0.182 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.165 -4.165 -1.539 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.212 -6.174 -0.054 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -5.806 -4.290 -0.153 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.729 -4.640 1.295 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.550 -6.694 -1.825 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.059 -6.059 -2.523 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.629 -5.008 -2.389 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -4.723 -6.095 1.160 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.208 -7.069 1.055 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.271 -6.713 -0.416 1.00 0.00 H new ATOM 508 N PRO A 36 -10.594 -4.726 0.436 1.00 0.00 N ATOM 509 CA PRO A 36 -11.599 -4.758 1.526 1.00 0.00 C ATOM 510 C PRO A 36 -11.117 -5.675 2.653 1.00 0.00 C ATOM 511 O PRO A 36 -11.449 -5.487 3.806 1.00 0.00 O ATOM 512 CB PRO A 36 -12.839 -5.335 0.852 1.00 0.00 C ATOM 513 CG PRO A 36 -12.320 -6.134 -0.302 1.00 0.00 C ATOM 514 CD PRO A 36 -11.013 -5.513 -0.727 1.00 0.00 C ATOM 0 HA PRO A 36 -11.782 -3.782 1.976 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.407 -5.960 1.541 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.508 -4.544 0.514 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.175 -7.175 -0.014 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.034 -6.128 -1.126 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.274 -6.274 -0.980 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.139 -4.885 -1.609 1.00 0.00 H new ATOM 522 N GLY A 37 -10.332 -6.663 2.323 1.00 0.00 N ATOM 523 CA GLY A 37 -9.823 -7.595 3.366 1.00 0.00 C ATOM 524 C GLY A 37 -8.314 -7.763 3.202 1.00 0.00 C ATOM 525 O GLY A 37 -7.601 -6.828 2.895 1.00 0.00 O ATOM 0 H GLY A 37 -10.021 -6.865 1.373 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.051 -7.207 4.359 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.319 -8.562 3.279 1.00 0.00 H new ATOM 529 N ALA A 38 -7.823 -8.950 3.406 1.00 0.00 N ATOM 530 CA ALA A 38 -6.359 -9.196 3.267 1.00 0.00 C ATOM 531 C ALA A 38 -6.117 -10.458 2.446 1.00 0.00 C ATOM 532 O ALA A 38 -5.179 -11.196 2.671 1.00 0.00 O ATOM 533 CB ALA A 38 -5.864 -9.395 4.688 1.00 0.00 C ATOM 0 H ALA A 38 -8.375 -9.768 3.665 1.00 0.00 H new ATOM 0 HA ALA A 38 -5.847 -8.378 2.761 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -4.790 -9.583 4.676 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -6.070 -8.499 5.274 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -6.376 -10.247 5.136 1.00 0.00 H new ATOM 539 N THR A 39 -6.974 -10.713 1.507 1.00 0.00 N ATOM 540 CA THR A 39 -6.832 -11.936 0.665 1.00 0.00 C ATOM 541 C THR A 39 -5.778 -11.735 -0.427 1.00 0.00 C ATOM 542 O THR A 39 -5.623 -12.550 -1.314 1.00 0.00 O ATOM 543 CB THR A 39 -8.232 -12.166 0.081 1.00 0.00 C ATOM 544 OG1 THR A 39 -8.540 -13.552 0.121 1.00 0.00 O ATOM 545 CG2 THR A 39 -8.305 -11.670 -1.365 1.00 0.00 C ATOM 0 H THR A 39 -7.776 -10.125 1.280 1.00 0.00 H new ATOM 0 HA THR A 39 -6.488 -12.799 1.235 1.00 0.00 H new ATOM 0 HB THR A 39 -8.953 -11.607 0.678 1.00 0.00 H new ATOM 0 HG1 THR A 39 -9.435 -13.699 -0.250 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.306 -11.843 -1.759 1.00 0.00 H new ATOM 0 HG22 THR A 39 -8.082 -10.603 -1.395 1.00 0.00 H new ATOM 0 HG23 THR A 39 -7.578 -12.210 -1.972 1.00 0.00 H new ATOM 553 N CYS A 40 -5.056 -10.662 -0.363 1.00 0.00 N ATOM 554 CA CYS A 40 -4.006 -10.408 -1.394 1.00 0.00 C ATOM 555 C CYS A 40 -3.228 -11.700 -1.668 1.00 0.00 C ATOM 556 O CYS A 40 -3.332 -12.657 -0.926 1.00 0.00 O ATOM 557 CB CYS A 40 -3.088 -9.323 -0.810 1.00 0.00 C ATOM 558 SG CYS A 40 -2.809 -9.610 0.957 1.00 0.00 S ATOM 0 H CYS A 40 -5.142 -9.944 0.357 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.433 -10.082 -2.342 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.135 -9.322 -1.339 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.536 -8.341 -0.958 1.00 0.00 H new ATOM 563 N PRO A 41 -2.486 -11.688 -2.740 1.00 0.00 N ATOM 564 CA PRO A 41 -1.695 -12.882 -3.137 1.00 0.00 C ATOM 565 C PRO A 41 -0.530 -13.120 -2.172 1.00 0.00 C ATOM 566 O PRO A 41 -0.332 -12.386 -1.225 1.00 0.00 O ATOM 567 CB PRO A 41 -1.184 -12.524 -4.530 1.00 0.00 C ATOM 568 CG PRO A 41 -1.178 -11.030 -4.561 1.00 0.00 C ATOM 569 CD PRO A 41 -2.307 -10.573 -3.674 1.00 0.00 C ATOM 0 HA PRO A 41 -2.281 -13.801 -3.121 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.186 -12.927 -4.701 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -1.831 -12.933 -5.306 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.224 -10.640 -4.206 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.313 -10.664 -5.579 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.058 -9.649 -3.152 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.214 -10.381 -4.247 1.00 0.00 H new ATOM 577 N GLY A 42 0.238 -14.149 -2.409 1.00 0.00 N ATOM 578 CA GLY A 42 1.389 -14.448 -1.512 1.00 0.00 C ATOM 579 C GLY A 42 2.558 -13.518 -1.843 1.00 0.00 C ATOM 580 O GLY A 42 3.527 -13.441 -1.113 1.00 0.00 O ATOM 0 H GLY A 42 0.117 -14.797 -3.188 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.094 -14.320 -0.471 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.694 -15.488 -1.631 1.00 0.00 H new ATOM 584 N ASP A 43 2.477 -12.805 -2.933 1.00 0.00 N ATOM 585 CA ASP A 43 3.586 -11.879 -3.297 1.00 0.00 C ATOM 586 C ASP A 43 3.263 -10.470 -2.802 1.00 0.00 C ATOM 587 O ASP A 43 4.135 -9.637 -2.649 1.00 0.00 O ATOM 588 CB ASP A 43 3.653 -11.911 -4.825 1.00 0.00 C ATOM 589 CG ASP A 43 5.106 -11.745 -5.275 1.00 0.00 C ATOM 590 OD1 ASP A 43 5.574 -12.588 -6.022 1.00 0.00 O ATOM 591 OD2 ASP A 43 5.726 -10.779 -4.863 1.00 0.00 O ATOM 0 H ASP A 43 1.693 -12.824 -3.585 1.00 0.00 H new ATOM 0 HA ASP A 43 4.536 -12.170 -2.849 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.251 -12.853 -5.198 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.038 -11.114 -5.243 1.00 0.00 H new ATOM 596 N TYR A 44 2.014 -10.204 -2.544 1.00 0.00 N ATOM 597 CA TYR A 44 1.621 -8.856 -2.051 1.00 0.00 C ATOM 598 C TYR A 44 1.007 -8.970 -0.654 1.00 0.00 C ATOM 599 O TYR A 44 0.424 -8.036 -0.141 1.00 0.00 O ATOM 600 CB TYR A 44 0.589 -8.355 -3.060 1.00 0.00 C ATOM 601 CG TYR A 44 1.154 -8.479 -4.455 1.00 0.00 C ATOM 602 CD1 TYR A 44 2.529 -8.319 -4.669 1.00 0.00 C ATOM 603 CD2 TYR A 44 0.306 -8.753 -5.534 1.00 0.00 C ATOM 604 CE1 TYR A 44 3.055 -8.433 -5.962 1.00 0.00 C ATOM 605 CE2 TYR A 44 0.832 -8.868 -6.827 1.00 0.00 C ATOM 606 CZ TYR A 44 2.206 -8.706 -7.041 1.00 0.00 C ATOM 607 OH TYR A 44 2.726 -8.818 -8.315 1.00 0.00 O ATOM 0 H TYR A 44 1.245 -10.865 -2.654 1.00 0.00 H new ATOM 0 HA TYR A 44 2.469 -8.176 -1.969 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.331 -8.934 -2.975 1.00 0.00 H new ATOM 0 HB3 TYR A 44 0.332 -7.317 -2.850 1.00 0.00 H new ATOM 0 HD1 TYR A 44 3.184 -8.108 -3.837 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.754 -8.876 -5.370 1.00 0.00 H new ATOM 0 HE1 TYR A 44 4.115 -8.310 -6.127 1.00 0.00 H new ATOM 0 HE2 TYR A 44 0.177 -9.082 -7.659 1.00 0.00 H new ATOM 0 HH TYR A 44 2.003 -9.010 -8.948 1.00 0.00 H new ATOM 617 N ALA A 45 1.139 -10.112 -0.033 1.00 0.00 N ATOM 618 CA ALA A 45 0.567 -10.287 1.333 1.00 0.00 C ATOM 619 C ALA A 45 1.580 -9.844 2.392 1.00 0.00 C ATOM 620 O ALA A 45 1.610 -10.363 3.490 1.00 0.00 O ATOM 621 CB ALA A 45 0.285 -11.785 1.457 1.00 0.00 C ATOM 0 H ALA A 45 1.617 -10.929 -0.412 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.332 -9.689 1.483 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.139 -11.995 2.439 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.422 -12.087 0.684 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.215 -12.341 1.337 1.00 0.00 H new ATOM 627 N ASN A 46 2.409 -8.889 2.071 1.00 0.00 N ATOM 628 CA ASN A 46 3.418 -8.416 3.060 1.00 0.00 C ATOM 629 C ASN A 46 3.363 -6.892 3.190 1.00 0.00 C ATOM 630 O ASN A 46 3.959 -6.374 4.121 1.00 0.00 O ATOM 631 CB ASN A 46 4.767 -8.859 2.491 1.00 0.00 C ATOM 632 CG ASN A 46 5.885 -8.441 3.448 1.00 0.00 C ATOM 633 OD1 ASN A 46 6.431 -9.263 4.156 1.00 0.00 O ATOM 634 ND2 ASN A 46 6.248 -7.189 3.499 1.00 0.00 N ATOM 635 OXT ASN A 46 2.726 -6.269 2.358 1.00 0.00 O ATOM 0 H ASN A 46 2.431 -8.416 1.167 1.00 0.00 H new ATOM 0 HA ASN A 46 3.241 -8.823 4.056 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.778 -9.940 2.352 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.926 -8.410 1.511 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.992 -6.899 4.134 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.788 -6.500 2.904 1.00 0.00 H new