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 Single : A 2 THR OG1 : rot 180:sc= 0.0599 USER MOD Single : A 6 SER OG : rot -26:sc= 0.443 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -4.31! K(o=-4.3!,f=-1.4) USER MOD Single : A 14 ASN : amide:sc= -0.163 X(o=-0.16,f=-0.12) USER MOD Single : A 21 THR OG1 : rot 113:sc= 1.19 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 30 THR OG1 : rot -42:sc= -2.17! 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= -0.291 X(o=-0.29,f=-0.093) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.790 -3.332 3.131 1.00 0.00 N ATOM 2 C THR A 1 -5.527 -3.842 2.260 1.00 0.00 C ATOM 3 O THR A 1 -5.643 -3.864 1.050 1.00 0.00 O ATOM 4 CB THR A 1 -7.258 -5.621 2.662 1.00 0.00 C ATOM 5 OG1 THR A 1 -8.147 -6.149 3.636 1.00 0.00 O ATOM 6 CG2 THR A 1 -6.134 -6.623 2.398 1.00 0.00 C ATOM 16 N THR A 2 -4.431 -3.421 2.826 1.00 0.00 N ATOM 17 CA THR A 2 -3.290 -2.955 1.984 1.00 0.00 C ATOM 18 C THR A 2 -2.412 -4.147 1.595 1.00 0.00 C ATOM 19 O THR A 2 -2.412 -5.168 2.255 1.00 0.00 O ATOM 20 CB THR A 2 -2.509 -1.976 2.864 1.00 0.00 C ATOM 21 OG1 THR A 2 -3.295 -1.625 3.995 1.00 0.00 O ATOM 22 CG2 THR A 2 -2.183 -0.717 2.059 1.00 0.00 C ATOM 0 H THR A 2 -4.274 -3.379 3.833 1.00 0.00 H new ATOM 0 HA THR A 2 -3.624 -2.484 1.060 1.00 0.00 H new ATOM 0 HB THR A 2 -1.583 -2.445 3.197 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.795 -1.000 4.560 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.627 -0.019 2.685 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.581 -0.986 1.191 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.109 -0.248 1.727 1.00 0.00 H new ATOM 30 N CYS A 3 -1.670 -4.034 0.527 1.00 0.00 N ATOM 31 CA CYS A 3 -0.806 -5.176 0.106 1.00 0.00 C ATOM 32 C CYS A 3 0.408 -4.692 -0.688 1.00 0.00 C ATOM 33 O CYS A 3 0.279 -4.049 -1.712 1.00 0.00 O ATOM 34 CB CYS A 3 -1.700 -6.031 -0.786 1.00 0.00 C ATOM 35 SG CYS A 3 -2.875 -6.951 0.232 1.00 0.00 S ATOM 0 H CYS A 3 -1.624 -3.207 -0.069 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.418 -5.721 0.966 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.235 -5.398 -1.494 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.093 -6.721 -1.371 1.00 0.00 H new ATOM 40 N CYS A 4 1.589 -5.016 -0.236 1.00 0.00 N ATOM 41 CA CYS A 4 2.813 -4.599 -0.976 1.00 0.00 C ATOM 42 C CYS A 4 3.755 -5.800 -1.114 1.00 0.00 C ATOM 43 O CYS A 4 3.899 -6.583 -0.196 1.00 0.00 O ATOM 44 CB CYS A 4 3.441 -3.499 -0.120 1.00 0.00 C ATOM 45 SG CYS A 4 2.280 -2.117 0.018 1.00 0.00 S ATOM 0 H CYS A 4 1.759 -5.552 0.615 1.00 0.00 H new ATOM 0 HA CYS A 4 2.601 -4.241 -1.983 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.684 -3.886 0.870 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.375 -3.161 -0.568 1.00 0.00 H new ATOM 50 N PRO A 5 4.354 -5.914 -2.269 1.00 0.00 N ATOM 51 CA PRO A 5 5.278 -7.045 -2.544 1.00 0.00 C ATOM 52 C PRO A 5 6.565 -6.918 -1.722 1.00 0.00 C ATOM 53 O PRO A 5 7.427 -7.773 -1.773 1.00 0.00 O ATOM 54 CB PRO A 5 5.568 -6.913 -4.036 1.00 0.00 C ATOM 55 CG PRO A 5 5.323 -5.473 -4.349 1.00 0.00 C ATOM 56 CD PRO A 5 4.233 -5.011 -3.417 1.00 0.00 C ATOM 0 HA PRO A 5 4.853 -8.013 -2.277 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.595 -7.198 -4.266 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.918 -7.561 -4.624 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.230 -4.885 -4.206 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.023 -5.348 -5.389 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.371 -3.970 -3.124 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.250 -5.084 -3.882 1.00 0.00 H new ATOM 64 N SER A 6 6.706 -5.865 -0.967 1.00 0.00 N ATOM 65 CA SER A 6 7.943 -5.703 -0.150 1.00 0.00 C ATOM 66 C SER A 6 7.711 -4.695 0.979 1.00 0.00 C ATOM 67 O SER A 6 6.936 -3.769 0.847 1.00 0.00 O ATOM 68 CB SER A 6 8.997 -5.183 -1.126 1.00 0.00 C ATOM 69 OG SER A 6 9.166 -6.126 -2.177 1.00 0.00 O ATOM 0 H SER A 6 6.023 -5.113 -0.879 1.00 0.00 H new ATOM 0 HA SER A 6 8.248 -6.637 0.322 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.690 -4.219 -1.532 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.943 -5.024 -0.608 1.00 0.00 H new ATOM 0 HG SER A 6 8.929 -7.021 -1.855 1.00 0.00 H new ATOM 75 N ILE A 7 8.380 -4.868 2.086 1.00 0.00 N ATOM 76 CA ILE A 7 8.199 -3.914 3.217 1.00 0.00 C ATOM 77 C ILE A 7 8.381 -2.480 2.717 1.00 0.00 C ATOM 78 O ILE A 7 7.754 -1.558 3.198 1.00 0.00 O ATOM 79 CB ILE A 7 9.289 -4.277 4.226 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.089 -5.720 4.696 1.00 0.00 C ATOM 81 CG2 ILE A 7 9.207 -3.336 5.429 1.00 0.00 C ATOM 82 CD1 ILE A 7 10.130 -6.059 5.765 1.00 0.00 C ATOM 0 H ILE A 7 9.042 -5.625 2.256 1.00 0.00 H new ATOM 0 HA ILE A 7 7.205 -3.977 3.661 1.00 0.00 H new ATOM 0 HB ILE A 7 10.266 -4.179 3.754 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.084 -5.846 5.099 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.182 -6.404 3.853 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.984 -3.596 6.148 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.349 -2.308 5.097 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.229 -3.433 5.901 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.987 -7.087 6.099 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.130 -5.949 5.346 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.015 -5.383 6.612 1.00 0.00 H new ATOM 94 N VAL A 8 9.234 -2.289 1.748 1.00 0.00 N ATOM 95 CA VAL A 8 9.454 -0.918 1.208 1.00 0.00 C ATOM 96 C VAL A 8 8.213 -0.460 0.440 1.00 0.00 C ATOM 97 O VAL A 8 7.636 0.570 0.727 1.00 0.00 O ATOM 98 CB VAL A 8 10.650 -1.054 0.267 1.00 0.00 C ATOM 99 CG1 VAL A 8 11.010 0.317 -0.308 1.00 0.00 C ATOM 100 CG2 VAL A 8 11.846 -1.611 1.044 1.00 0.00 C ATOM 0 H VAL A 8 9.788 -3.023 1.307 1.00 0.00 H new ATOM 0 HA VAL A 8 9.637 -0.182 1.991 1.00 0.00 H new ATOM 0 HB VAL A 8 10.395 -1.732 -0.548 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.863 0.218 -0.979 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.159 0.715 -0.860 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.265 0.997 0.505 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.701 -1.709 0.375 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.099 -0.932 1.859 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.591 -2.589 1.453 1.00 0.00 H new ATOM 110 N ALA A 9 7.794 -1.224 -0.533 1.00 0.00 N ATOM 111 CA ALA A 9 6.586 -0.839 -1.317 1.00 0.00 C ATOM 112 C ALA A 9 5.495 -0.333 -0.374 1.00 0.00 C ATOM 113 O ALA A 9 4.757 0.578 -0.692 1.00 0.00 O ATOM 114 CB ALA A 9 6.135 -2.125 -2.010 1.00 0.00 C ATOM 0 H ALA A 9 8.236 -2.098 -0.818 1.00 0.00 H new ATOM 0 HA ALA A 9 6.792 -0.042 -2.032 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.247 -1.923 -2.609 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.934 -2.489 -2.656 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.902 -2.880 -1.259 1.00 0.00 H new ATOM 120 N ARG A 10 5.391 -0.917 0.789 1.00 0.00 N ATOM 121 CA ARG A 10 4.359 -0.476 1.757 1.00 0.00 C ATOM 122 C ARG A 10 4.881 0.748 2.516 1.00 0.00 C ATOM 123 O ARG A 10 4.176 1.719 2.703 1.00 0.00 O ATOM 124 CB ARG A 10 4.178 -1.699 2.664 1.00 0.00 C ATOM 125 CG ARG A 10 3.766 -1.298 4.082 1.00 0.00 C ATOM 126 CD ARG A 10 4.688 -2.013 5.063 1.00 0.00 C ATOM 127 NE ARG A 10 4.123 -3.386 5.172 1.00 0.00 N ATOM 128 CZ ARG A 10 4.101 -3.998 6.321 1.00 0.00 C ATOM 129 NH1 ARG A 10 4.994 -3.716 7.228 1.00 0.00 N ATOM 130 NH2 ARG A 10 3.184 -4.895 6.561 1.00 0.00 N ATOM 0 H ARG A 10 5.982 -1.685 1.108 1.00 0.00 H new ATOM 0 HA ARG A 10 3.413 -0.171 1.310 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.422 -2.359 2.238 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.109 -2.264 2.702 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.840 -0.218 4.209 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.727 -1.571 4.268 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.715 -2.034 4.699 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.703 -1.512 6.031 1.00 0.00 H new ATOM 0 HE ARG A 10 3.751 -3.849 4.343 1.00 0.00 H new ATOM 0 HH11 ARG A 10 5.711 -3.015 7.038 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.976 -4.196 8.128 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.487 -5.115 5.849 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.164 -5.376 7.460 1.00 0.00 H new ATOM 144 N SER A 11 6.114 0.713 2.943 1.00 0.00 N ATOM 145 CA SER A 11 6.676 1.883 3.674 1.00 0.00 C ATOM 146 C SER A 11 6.403 3.159 2.876 1.00 0.00 C ATOM 147 O SER A 11 6.072 4.190 3.428 1.00 0.00 O ATOM 148 CB SER A 11 8.176 1.615 3.766 1.00 0.00 C ATOM 149 OG SER A 11 8.625 1.915 5.082 1.00 0.00 O ATOM 0 H SER A 11 6.754 -0.072 2.818 1.00 0.00 H new ATOM 0 HA SER A 11 6.233 2.014 4.661 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.387 0.573 3.526 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.712 2.225 3.038 1.00 0.00 H new ATOM 0 HG SER A 11 9.588 1.743 5.146 1.00 0.00 H new ATOM 155 N ASN A 12 6.521 3.092 1.577 1.00 0.00 N ATOM 156 CA ASN A 12 6.249 4.299 0.744 1.00 0.00 C ATOM 157 C ASN A 12 4.756 4.617 0.804 1.00 0.00 C ATOM 158 O ASN A 12 4.353 5.730 1.085 1.00 0.00 O ATOM 159 CB ASN A 12 6.651 3.920 -0.685 1.00 0.00 C ATOM 160 CG ASN A 12 7.932 3.085 -0.671 1.00 0.00 C ATOM 161 OD1 ASN A 12 8.847 3.363 0.078 1.00 0.00 O ATOM 162 ND2 ASN A 12 8.034 2.064 -1.479 1.00 0.00 N ATOM 0 H ASN A 12 6.793 2.257 1.058 1.00 0.00 H new ATOM 0 HA ASN A 12 6.799 5.175 1.090 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.847 3.357 -1.159 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.803 4.821 -1.279 1.00 0.00 H new ATOM 0 HD21 ASN A 12 8.883 1.499 -1.482 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.265 1.832 -2.107 1.00 0.00 H new ATOM 169 N PHE A 13 3.934 3.636 0.554 1.00 0.00 N ATOM 170 CA PHE A 13 2.464 3.858 0.606 1.00 0.00 C ATOM 171 C PHE A 13 2.108 4.613 1.892 1.00 0.00 C ATOM 172 O PHE A 13 1.302 5.523 1.891 1.00 0.00 O ATOM 173 CB PHE A 13 1.870 2.438 0.586 1.00 0.00 C ATOM 174 CG PHE A 13 0.703 2.326 1.542 1.00 0.00 C ATOM 175 CD1 PHE A 13 -0.325 3.272 1.499 1.00 0.00 C ATOM 176 CD2 PHE A 13 0.657 1.283 2.474 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.400 3.176 2.388 1.00 0.00 C ATOM 178 CE2 PHE A 13 -0.419 1.186 3.363 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.448 2.133 3.320 1.00 0.00 C ATOM 0 H PHE A 13 4.220 2.686 0.315 1.00 0.00 H new ATOM 0 HA PHE A 13 2.079 4.461 -0.217 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.543 2.191 -0.424 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.638 1.714 0.858 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.289 4.077 0.780 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.452 0.553 2.507 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.194 3.907 2.355 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.455 0.381 4.082 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.279 2.059 4.006 1.00 0.00 H new ATOM 189 N ASN A 14 2.709 4.240 2.988 1.00 0.00 N ATOM 190 CA ASN A 14 2.415 4.934 4.277 1.00 0.00 C ATOM 191 C ASN A 14 3.158 6.269 4.322 1.00 0.00 C ATOM 192 O ASN A 14 2.855 7.138 5.115 1.00 0.00 O ATOM 193 CB ASN A 14 2.937 3.998 5.368 1.00 0.00 C ATOM 194 CG ASN A 14 1.947 2.851 5.578 1.00 0.00 C ATOM 195 OD1 ASN A 14 0.778 3.079 5.821 1.00 0.00 O ATOM 196 ND2 ASN A 14 2.369 1.619 5.499 1.00 0.00 N ATOM 0 H ASN A 14 3.392 3.484 3.048 1.00 0.00 H new ATOM 0 HA ASN A 14 1.353 5.145 4.402 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.913 3.602 5.085 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.074 4.549 6.299 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.718 0.847 5.641 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.350 1.428 5.295 1.00 0.00 H new ATOM 203 N VAL A 15 4.130 6.431 3.471 1.00 0.00 N ATOM 204 CA VAL A 15 4.907 7.700 3.447 1.00 0.00 C ATOM 205 C VAL A 15 4.158 8.750 2.617 1.00 0.00 C ATOM 206 O VAL A 15 4.326 9.941 2.797 1.00 0.00 O ATOM 207 CB VAL A 15 6.252 7.302 2.806 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.519 8.093 1.518 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.375 7.570 3.804 1.00 0.00 C ATOM 0 H VAL A 15 4.422 5.734 2.786 1.00 0.00 H new ATOM 0 HA VAL A 15 5.052 8.146 4.431 1.00 0.00 H new ATOM 0 HB VAL A 15 6.210 6.244 2.549 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.475 7.786 1.094 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.724 7.897 0.799 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.548 9.159 1.745 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.331 7.292 3.360 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.389 8.629 4.060 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.209 6.981 4.706 1.00 0.00 H new ATOM 219 N CYS A 16 3.344 8.308 1.704 1.00 0.00 N ATOM 220 CA CYS A 16 2.584 9.256 0.842 1.00 0.00 C ATOM 221 C CYS A 16 1.254 9.641 1.512 1.00 0.00 C ATOM 222 O CYS A 16 0.721 10.708 1.283 1.00 0.00 O ATOM 223 CB CYS A 16 2.374 8.470 -0.462 1.00 0.00 C ATOM 224 SG CYS A 16 0.825 8.949 -1.266 1.00 0.00 S ATOM 0 H CYS A 16 3.170 7.321 1.515 1.00 0.00 H new ATOM 0 HA CYS A 16 3.101 10.200 0.668 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.210 8.650 -1.138 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.362 7.401 -0.249 1.00 0.00 H new ATOM 229 N ARG A 17 0.722 8.786 2.343 1.00 0.00 N ATOM 230 CA ARG A 17 -0.560 9.106 3.031 1.00 0.00 C ATOM 231 C ARG A 17 -0.261 9.793 4.365 1.00 0.00 C ATOM 232 O ARG A 17 -1.133 9.990 5.188 1.00 0.00 O ATOM 233 CB ARG A 17 -1.239 7.755 3.263 1.00 0.00 C ATOM 234 CG ARG A 17 -2.613 7.976 3.899 1.00 0.00 C ATOM 235 CD ARG A 17 -2.731 7.138 5.174 1.00 0.00 C ATOM 236 NE ARG A 17 -4.030 7.544 5.781 1.00 0.00 N ATOM 237 CZ ARG A 17 -4.195 7.481 7.074 1.00 0.00 C ATOM 238 NH1 ARG A 17 -3.845 8.488 7.827 1.00 0.00 N ATOM 239 NH2 ARG A 17 -4.711 6.411 7.614 1.00 0.00 N ATOM 0 H ARG A 17 1.122 7.877 2.575 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.193 9.777 2.450 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.346 7.223 2.318 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.622 7.133 3.912 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.751 9.032 4.132 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.399 7.699 3.196 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.716 6.072 4.949 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -1.900 7.332 5.852 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.791 7.871 5.185 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.442 9.325 7.405 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.974 8.438 8.838 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.985 5.624 7.026 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.840 6.361 8.625 1.00 0.00 H new ATOM 253 N LEU A 18 0.973 10.157 4.578 1.00 0.00 N ATOM 254 CA LEU A 18 1.351 10.830 5.843 1.00 0.00 C ATOM 255 C LEU A 18 0.831 12.272 5.861 1.00 0.00 C ATOM 256 O LEU A 18 0.290 12.719 6.852 1.00 0.00 O ATOM 257 CB LEU A 18 2.876 10.806 5.836 1.00 0.00 C ATOM 258 CG LEU A 18 3.386 10.081 7.083 1.00 0.00 C ATOM 259 CD1 LEU A 18 4.888 10.328 7.239 1.00 0.00 C ATOM 260 CD2 LEU A 18 2.653 10.607 8.320 1.00 0.00 C ATOM 0 H LEU A 18 1.740 10.014 3.921 1.00 0.00 H new ATOM 0 HA LEU A 18 0.930 10.341 6.722 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.237 10.304 4.938 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.265 11.824 5.811 1.00 0.00 H new ATOM 0 HG LEU A 18 3.201 9.012 6.979 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.251 9.811 8.127 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.412 9.951 6.361 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.072 11.398 7.340 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.018 10.089 9.207 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.835 11.677 8.424 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.583 10.430 8.211 1.00 0.00 H new ATOM 272 N PRO A 19 1.015 12.960 4.761 1.00 0.00 N ATOM 273 CA PRO A 19 0.557 14.364 4.670 1.00 0.00 C ATOM 274 C PRO A 19 -0.959 14.429 4.490 1.00 0.00 C ATOM 275 O PRO A 19 -1.693 14.637 5.436 1.00 0.00 O ATOM 276 CB PRO A 19 1.286 14.905 3.445 1.00 0.00 C ATOM 277 CG PRO A 19 1.595 13.708 2.604 1.00 0.00 C ATOM 278 CD PRO A 19 1.657 12.507 3.519 1.00 0.00 C ATOM 0 HA PRO A 19 0.771 14.941 5.570 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.665 15.617 2.901 1.00 0.00 H new ATOM 0 HB3 PRO A 19 2.198 15.430 3.731 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.829 13.568 1.841 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.543 13.841 2.083 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.133 11.653 3.090 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.686 12.194 3.695 1.00 0.00 H new ATOM 286 N GLY A 20 -1.439 14.260 3.293 1.00 0.00 N ATOM 287 CA GLY A 20 -2.909 14.322 3.079 1.00 0.00 C ATOM 288 C GLY A 20 -3.302 13.440 1.897 1.00 0.00 C ATOM 289 O GLY A 20 -4.197 13.768 1.144 1.00 0.00 O ATOM 0 H GLY A 20 -0.881 14.083 2.457 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.430 13.993 3.978 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.215 15.352 2.893 1.00 0.00 H new ATOM 293 N THR A 21 -2.657 12.318 1.724 1.00 0.00 N ATOM 294 CA THR A 21 -3.024 11.442 0.597 1.00 0.00 C ATOM 295 C THR A 21 -3.776 10.222 1.098 1.00 0.00 C ATOM 296 O THR A 21 -3.364 9.573 2.039 1.00 0.00 O ATOM 297 CB THR A 21 -1.725 10.974 -0.032 1.00 0.00 C ATOM 298 OG1 THR A 21 -0.855 12.080 -0.226 1.00 0.00 O ATOM 299 CG2 THR A 21 -2.049 10.311 -1.373 1.00 0.00 C ATOM 0 H THR A 21 -1.898 11.979 2.315 1.00 0.00 H new ATOM 0 HA THR A 21 -3.657 11.979 -0.109 1.00 0.00 H new ATOM 0 HB THR A 21 -1.227 10.259 0.622 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.074 11.988 0.359 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.127 9.967 -1.841 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.711 9.461 -1.208 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.541 11.032 -2.026 1.00 0.00 H new ATOM 307 N PRO A 22 -4.829 9.932 0.419 1.00 0.00 N ATOM 308 CA PRO A 22 -5.638 8.752 0.745 1.00 0.00 C ATOM 309 C PRO A 22 -4.869 7.500 0.355 1.00 0.00 C ATOM 310 O PRO A 22 -4.512 7.316 -0.791 1.00 0.00 O ATOM 311 CB PRO A 22 -6.884 8.920 -0.111 1.00 0.00 C ATOM 312 CG PRO A 22 -6.450 9.792 -1.246 1.00 0.00 C ATOM 313 CD PRO A 22 -5.358 10.679 -0.710 1.00 0.00 C ATOM 0 HA PRO A 22 -5.880 8.659 1.804 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.251 7.958 -0.469 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.694 9.380 0.455 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.087 9.191 -2.080 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.284 10.386 -1.620 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.590 10.867 -1.461 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.746 11.650 -0.401 1.00 0.00 H new ATOM 321 N GLU A 23 -4.601 6.665 1.317 1.00 0.00 N ATOM 322 CA GLU A 23 -3.842 5.395 1.068 1.00 0.00 C ATOM 323 C GLU A 23 -4.069 4.888 -0.356 1.00 0.00 C ATOM 324 O GLU A 23 -3.188 4.339 -0.986 1.00 0.00 O ATOM 325 CB GLU A 23 -4.428 4.400 2.069 1.00 0.00 C ATOM 326 CG GLU A 23 -4.115 4.860 3.490 1.00 0.00 C ATOM 327 CD GLU A 23 -5.276 4.490 4.417 1.00 0.00 C ATOM 328 OE1 GLU A 23 -6.404 4.502 3.954 1.00 0.00 O ATOM 329 OE2 GLU A 23 -5.016 4.201 5.572 1.00 0.00 O ATOM 0 H GLU A 23 -4.879 6.806 2.288 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.767 5.536 1.183 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.506 4.322 1.930 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.011 3.408 1.897 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.194 4.393 3.840 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.952 5.938 3.507 1.00 0.00 H new ATOM 336 N ALA A 24 -5.252 5.077 -0.859 1.00 0.00 N ATOM 337 CA ALA A 24 -5.567 4.621 -2.242 1.00 0.00 C ATOM 338 C ALA A 24 -4.592 5.246 -3.242 1.00 0.00 C ATOM 339 O ALA A 24 -4.034 4.567 -4.081 1.00 0.00 O ATOM 340 CB ALA A 24 -6.991 5.114 -2.504 1.00 0.00 C ATOM 0 H ALA A 24 -6.023 5.531 -0.369 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.481 3.540 -2.350 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.300 4.818 -3.506 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.668 4.676 -1.771 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.021 6.200 -2.421 1.00 0.00 H new ATOM 346 N LEU A 25 -4.379 6.533 -3.165 1.00 0.00 N ATOM 347 CA LEU A 25 -3.440 7.186 -4.119 1.00 0.00 C ATOM 348 C LEU A 25 -1.992 6.852 -3.754 1.00 0.00 C ATOM 349 O LEU A 25 -1.092 6.982 -4.560 1.00 0.00 O ATOM 350 CB LEU A 25 -3.698 8.682 -3.957 1.00 0.00 C ATOM 351 CG LEU A 25 -3.909 9.317 -5.331 1.00 0.00 C ATOM 352 CD1 LEU A 25 -5.173 10.173 -5.301 1.00 0.00 C ATOM 353 CD2 LEU A 25 -2.707 10.198 -5.679 1.00 0.00 C ATOM 0 H LEU A 25 -4.813 7.157 -2.485 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.593 6.850 -5.144 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.576 8.844 -3.331 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.855 9.154 -3.452 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.013 8.534 -6.082 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.328 10.628 -6.279 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.030 9.547 -5.052 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.065 10.955 -4.550 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.859 10.650 -6.659 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.602 10.983 -4.930 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.803 9.590 -5.696 1.00 0.00 H new ATOM 365 N CYS A 26 -1.759 6.432 -2.542 1.00 0.00 N ATOM 366 CA CYS A 26 -0.365 6.101 -2.124 1.00 0.00 C ATOM 367 C CYS A 26 -0.008 4.665 -2.516 1.00 0.00 C ATOM 368 O CYS A 26 1.152 4.310 -2.601 1.00 0.00 O ATOM 369 CB CYS A 26 -0.361 6.253 -0.605 1.00 0.00 C ATOM 370 SG CYS A 26 -0.586 7.994 -0.181 1.00 0.00 S ATOM 0 H CYS A 26 -2.471 6.303 -1.823 1.00 0.00 H new ATOM 0 HA CYS A 26 0.368 6.748 -2.606 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.158 5.654 -0.166 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.579 5.885 -0.193 1.00 0.00 H new ATOM 375 N ALA A 27 -0.984 3.838 -2.768 1.00 0.00 N ATOM 376 CA ALA A 27 -0.673 2.435 -3.163 1.00 0.00 C ATOM 377 C ALA A 27 -0.704 2.324 -4.673 1.00 0.00 C ATOM 378 O ALA A 27 -0.074 1.479 -5.276 1.00 0.00 O ATOM 379 CB ALA A 27 -1.768 1.579 -2.524 1.00 0.00 C ATOM 0 H ALA A 27 -1.976 4.070 -2.718 1.00 0.00 H new ATOM 0 HA ALA A 27 0.315 2.112 -2.834 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.602 0.531 -2.773 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.741 1.703 -1.441 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.741 1.892 -2.901 1.00 0.00 H new ATOM 385 N THR A 28 -1.422 3.203 -5.272 1.00 0.00 N ATOM 386 CA THR A 28 -1.523 3.227 -6.752 1.00 0.00 C ATOM 387 C THR A 28 -0.347 4.027 -7.315 1.00 0.00 C ATOM 388 O THR A 28 0.034 3.882 -8.459 1.00 0.00 O ATOM 389 CB THR A 28 -2.858 3.927 -7.023 1.00 0.00 C ATOM 390 OG1 THR A 28 -3.909 2.970 -6.985 1.00 0.00 O ATOM 391 CG2 THR A 28 -2.829 4.598 -8.393 1.00 0.00 C ATOM 0 H THR A 28 -1.960 3.927 -4.796 1.00 0.00 H new ATOM 0 HA THR A 28 -1.487 2.241 -7.215 1.00 0.00 H new ATOM 0 HB THR A 28 -3.025 4.687 -6.259 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.764 3.417 -7.157 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.783 5.093 -8.576 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.027 5.335 -8.420 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.657 3.846 -9.163 1.00 0.00 H new ATOM 399 N TYR A 29 0.233 4.867 -6.502 1.00 0.00 N ATOM 400 CA TYR A 29 1.392 5.684 -6.957 1.00 0.00 C ATOM 401 C TYR A 29 2.695 4.965 -6.610 1.00 0.00 C ATOM 402 O TYR A 29 3.688 5.085 -7.300 1.00 0.00 O ATOM 403 CB TYR A 29 1.272 6.994 -6.176 1.00 0.00 C ATOM 404 CG TYR A 29 2.533 7.812 -6.339 1.00 0.00 C ATOM 405 CD1 TYR A 29 3.231 7.798 -7.553 1.00 0.00 C ATOM 406 CD2 TYR A 29 3.000 8.591 -5.273 1.00 0.00 C ATOM 407 CE1 TYR A 29 4.396 8.564 -7.700 1.00 0.00 C ATOM 408 CE2 TYR A 29 4.163 9.355 -5.419 1.00 0.00 C ATOM 409 CZ TYR A 29 4.861 9.342 -6.632 1.00 0.00 C ATOM 410 OH TYR A 29 6.009 10.096 -6.776 1.00 0.00 O ATOM 0 H TYR A 29 -0.049 5.023 -5.534 1.00 0.00 H new ATOM 0 HA TYR A 29 1.396 5.852 -8.034 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.412 7.562 -6.532 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.100 6.783 -5.121 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.872 7.197 -8.376 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.462 8.602 -4.337 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.935 8.554 -8.636 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.522 9.955 -4.596 1.00 0.00 H new ATOM 0 HH TYR A 29 6.191 10.577 -5.942 1.00 0.00 H new ATOM 420 N THR A 30 2.697 4.214 -5.542 1.00 0.00 N ATOM 421 CA THR A 30 3.936 3.484 -5.149 1.00 0.00 C ATOM 422 C THR A 30 3.903 2.046 -5.690 1.00 0.00 C ATOM 423 O THR A 30 4.899 1.348 -5.684 1.00 0.00 O ATOM 424 CB THR A 30 3.954 3.520 -3.614 1.00 0.00 C ATOM 425 OG1 THR A 30 5.297 3.468 -3.160 1.00 0.00 O ATOM 426 CG2 THR A 30 3.181 2.333 -3.045 1.00 0.00 C ATOM 0 H THR A 30 1.896 4.075 -4.926 1.00 0.00 H new ATOM 0 HA THR A 30 4.838 3.937 -5.561 1.00 0.00 H new ATOM 0 HB THR A 30 3.482 4.443 -3.276 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.798 2.817 -3.695 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.203 2.373 -1.956 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.147 2.373 -3.389 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.640 1.404 -3.383 1.00 0.00 H new ATOM 434 N GLY A 31 2.769 1.602 -6.170 1.00 0.00 N ATOM 435 CA GLY A 31 2.685 0.218 -6.722 1.00 0.00 C ATOM 436 C GLY A 31 1.755 -0.645 -5.860 1.00 0.00 C ATOM 437 O GLY A 31 1.002 -1.453 -6.365 1.00 0.00 O ATOM 0 H GLY A 31 1.901 2.137 -6.203 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.316 0.250 -7.747 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.679 -0.228 -6.755 1.00 0.00 H new ATOM 441 N CYS A 32 1.812 -0.487 -4.566 1.00 0.00 N ATOM 442 CA CYS A 32 0.940 -1.306 -3.669 1.00 0.00 C ATOM 443 C CYS A 32 -0.512 -1.298 -4.157 1.00 0.00 C ATOM 444 O CYS A 32 -0.843 -0.692 -5.156 1.00 0.00 O ATOM 445 CB CYS A 32 1.047 -0.630 -2.302 1.00 0.00 C ATOM 446 SG CYS A 32 2.676 -0.966 -1.592 1.00 0.00 S ATOM 0 H CYS A 32 2.425 0.174 -4.088 1.00 0.00 H new ATOM 0 HA CYS A 32 1.249 -2.351 -3.643 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.897 0.445 -2.403 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.265 -1.000 -1.639 1.00 0.00 H new ATOM 451 N ILE A 33 -1.386 -1.969 -3.455 1.00 0.00 N ATOM 452 CA ILE A 33 -2.818 -2.000 -3.873 1.00 0.00 C ATOM 453 C ILE A 33 -3.719 -2.193 -2.648 1.00 0.00 C ATOM 454 O ILE A 33 -3.293 -2.690 -1.624 1.00 0.00 O ATOM 455 CB ILE A 33 -2.939 -3.196 -4.822 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.918 -4.496 -4.015 1.00 0.00 C ATOM 457 CG2 ILE A 33 -1.768 -3.192 -5.807 1.00 0.00 C ATOM 458 CD1 ILE A 33 -2.802 -5.688 -4.969 1.00 0.00 C ATOM 0 H ILE A 33 -1.170 -2.497 -2.610 1.00 0.00 H new ATOM 0 HA ILE A 33 -3.125 -1.072 -4.355 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.877 -3.124 -5.372 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.079 -4.491 -3.319 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.826 -4.581 -3.419 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.857 -4.044 -6.481 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.783 -2.268 -6.386 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.830 -3.261 -5.257 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.787 -6.614 -4.394 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.655 -5.696 -5.647 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.881 -5.604 -5.546 1.00 0.00 H new ATOM 470 N ILE A 34 -4.962 -1.806 -2.745 1.00 0.00 N ATOM 471 CA ILE A 34 -5.884 -1.969 -1.584 1.00 0.00 C ATOM 472 C ILE A 34 -7.229 -2.530 -2.050 1.00 0.00 C ATOM 473 O ILE A 34 -7.728 -2.184 -3.103 1.00 0.00 O ATOM 474 CB ILE A 34 -6.056 -0.564 -1.012 1.00 0.00 C ATOM 475 CG1 ILE A 34 -4.679 0.072 -0.820 1.00 0.00 C ATOM 476 CG2 ILE A 34 -6.772 -0.644 0.337 1.00 0.00 C ATOM 477 CD1 ILE A 34 -4.834 1.559 -0.504 1.00 0.00 C ATOM 0 H ILE A 34 -5.378 -1.385 -3.576 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.492 -2.664 -0.841 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.648 0.040 -1.699 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.148 -0.428 -0.010 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.080 -0.057 -1.722 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.894 0.360 0.744 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.752 -1.103 0.202 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.181 -1.246 1.027 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.849 2.007 -0.368 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.347 2.054 -1.328 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.416 1.678 0.410 1.00 0.00 H new ATOM 489 N ILE A 35 -7.820 -3.389 -1.270 1.00 0.00 N ATOM 490 CA ILE A 35 -9.136 -3.970 -1.661 1.00 0.00 C ATOM 491 C ILE A 35 -10.061 -4.047 -0.443 1.00 0.00 C ATOM 492 O ILE A 35 -9.616 -3.941 0.683 1.00 0.00 O ATOM 493 CB ILE A 35 -8.821 -5.371 -2.189 1.00 0.00 C ATOM 494 CG1 ILE A 35 -8.286 -6.250 -1.043 1.00 0.00 C ATOM 495 CG2 ILE A 35 -7.789 -5.275 -3.320 1.00 0.00 C ATOM 496 CD1 ILE A 35 -6.753 -6.199 -0.979 1.00 0.00 C ATOM 0 H ILE A 35 -7.450 -3.715 -0.377 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.646 -3.364 -2.410 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.730 -5.826 -2.582 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.704 -5.912 -0.095 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -8.613 -7.280 -1.187 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.566 -6.274 -3.695 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.191 -4.665 -4.129 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.875 -4.817 -2.941 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.402 -6.828 -0.161 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.337 -6.561 -1.919 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.430 -5.172 -0.811 1.00 0.00 H new ATOM 508 N PRO A 36 -11.324 -4.225 -0.714 1.00 0.00 N ATOM 509 CA PRO A 36 -12.328 -4.314 0.373 1.00 0.00 C ATOM 510 C PRO A 36 -12.220 -5.660 1.095 1.00 0.00 C ATOM 511 O PRO A 36 -13.184 -6.388 1.220 1.00 0.00 O ATOM 512 CB PRO A 36 -13.661 -4.192 -0.359 1.00 0.00 C ATOM 513 CG PRO A 36 -13.384 -4.654 -1.755 1.00 0.00 C ATOM 514 CD PRO A 36 -11.932 -4.363 -2.042 1.00 0.00 C ATOM 0 HA PRO A 36 -12.198 -3.550 1.140 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.428 -4.805 0.114 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -14.024 -3.164 -0.349 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.590 -5.720 -1.855 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.028 -4.137 -2.466 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.469 -5.170 -2.610 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.817 -3.452 -2.630 1.00 0.00 H new ATOM 522 N GLY A 37 -11.052 -5.993 1.573 1.00 0.00 N ATOM 523 CA GLY A 37 -10.879 -7.288 2.288 1.00 0.00 C ATOM 524 C GLY A 37 -10.491 -8.377 1.294 1.00 0.00 C ATOM 525 O GLY A 37 -11.034 -8.472 0.211 1.00 0.00 O ATOM 0 H GLY A 37 -10.209 -5.423 1.499 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.110 -7.191 3.054 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.804 -7.560 2.797 1.00 0.00 H new ATOM 529 N ALA A 38 -9.554 -9.202 1.661 1.00 0.00 N ATOM 530 CA ALA A 38 -9.115 -10.300 0.750 1.00 0.00 C ATOM 531 C ALA A 38 -7.926 -11.049 1.356 1.00 0.00 C ATOM 532 O ALA A 38 -7.720 -12.217 1.098 1.00 0.00 O ATOM 533 CB ALA A 38 -8.697 -9.602 -0.543 1.00 0.00 C ATOM 0 H ALA A 38 -9.069 -9.165 2.557 1.00 0.00 H new ATOM 0 HA ALA A 38 -9.904 -11.033 0.583 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -8.360 -10.346 -1.265 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -9.547 -9.056 -0.953 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -7.885 -8.905 -0.334 1.00 0.00 H new ATOM 539 N THR A 39 -7.138 -10.378 2.156 1.00 0.00 N ATOM 540 CA THR A 39 -5.952 -11.031 2.785 1.00 0.00 C ATOM 541 C THR A 39 -4.837 -11.244 1.754 1.00 0.00 C ATOM 542 O THR A 39 -3.762 -11.711 2.071 1.00 0.00 O ATOM 543 CB THR A 39 -6.487 -12.352 3.365 1.00 0.00 C ATOM 544 OG1 THR A 39 -6.037 -12.490 4.705 1.00 0.00 O ATOM 545 CG2 THR A 39 -6.008 -13.553 2.542 1.00 0.00 C ATOM 0 H THR A 39 -7.267 -9.397 2.402 1.00 0.00 H new ATOM 0 HA THR A 39 -5.500 -10.420 3.566 1.00 0.00 H new ATOM 0 HB THR A 39 -7.576 -12.327 3.332 1.00 0.00 H new ATOM 0 HG1 THR A 39 -6.377 -13.329 5.079 1.00 0.00 H new ATOM 0 HG21 THR A 39 -6.402 -14.472 2.976 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.362 -13.455 1.516 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.919 -13.587 2.548 1.00 0.00 H new ATOM 553 N CYS A 40 -5.091 -10.873 0.537 1.00 0.00 N ATOM 554 CA CYS A 40 -4.069 -11.010 -0.544 1.00 0.00 C ATOM 555 C CYS A 40 -3.417 -12.399 -0.543 1.00 0.00 C ATOM 556 O CYS A 40 -3.624 -13.193 0.352 1.00 0.00 O ATOM 557 CB CYS A 40 -3.039 -9.931 -0.227 1.00 0.00 C ATOM 558 SG CYS A 40 -3.550 -8.387 -1.013 1.00 0.00 S ATOM 0 H CYS A 40 -5.979 -10.472 0.234 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.511 -10.897 -1.534 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.955 -9.795 0.851 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.055 -10.231 -0.589 1.00 0.00 H new ATOM 563 N PRO A 41 -2.639 -12.640 -1.565 1.00 0.00 N ATOM 564 CA PRO A 41 -1.931 -13.938 -1.702 1.00 0.00 C ATOM 565 C PRO A 41 -0.748 -13.998 -0.729 1.00 0.00 C ATOM 566 O PRO A 41 -0.704 -13.288 0.257 1.00 0.00 O ATOM 567 CB PRO A 41 -1.432 -13.918 -3.144 1.00 0.00 C ATOM 568 CG PRO A 41 -1.317 -12.469 -3.491 1.00 0.00 C ATOM 569 CD PRO A 41 -2.357 -11.737 -2.687 1.00 0.00 C ATOM 0 HA PRO A 41 -2.562 -14.799 -1.481 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.471 -14.424 -3.237 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.127 -14.430 -3.810 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.319 -12.096 -3.261 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.476 -12.315 -4.558 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.987 -10.772 -2.340 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.253 -11.541 -3.277 1.00 0.00 H new ATOM 577 N GLY A 42 0.218 -14.834 -1.003 1.00 0.00 N ATOM 578 CA GLY A 42 1.400 -14.929 -0.102 1.00 0.00 C ATOM 579 C GLY A 42 2.558 -14.125 -0.696 1.00 0.00 C ATOM 580 O GLY A 42 3.669 -14.165 -0.205 1.00 0.00 O ATOM 0 H GLY A 42 0.238 -15.455 -1.812 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.148 -14.548 0.888 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.693 -15.971 0.023 1.00 0.00 H new ATOM 584 N ASP A 43 2.307 -13.392 -1.748 1.00 0.00 N ATOM 585 CA ASP A 43 3.391 -12.583 -2.371 1.00 0.00 C ATOM 586 C ASP A 43 3.110 -11.096 -2.157 1.00 0.00 C ATOM 587 O ASP A 43 4.003 -10.271 -2.187 1.00 0.00 O ATOM 588 CB ASP A 43 3.342 -12.930 -3.860 1.00 0.00 C ATOM 589 CG ASP A 43 4.764 -13.147 -4.381 1.00 0.00 C ATOM 590 OD1 ASP A 43 5.463 -13.969 -3.812 1.00 0.00 O ATOM 591 OD2 ASP A 43 5.130 -12.489 -5.340 1.00 0.00 O ATOM 0 H ASP A 43 1.397 -13.320 -2.202 1.00 0.00 H new ATOM 0 HA ASP A 43 4.370 -12.793 -1.940 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.745 -13.829 -4.015 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.858 -12.127 -4.416 1.00 0.00 H new ATOM 596 N TYR A 44 1.871 -10.749 -1.939 1.00 0.00 N ATOM 597 CA TYR A 44 1.520 -9.318 -1.719 1.00 0.00 C ATOM 598 C TYR A 44 1.102 -9.098 -0.265 1.00 0.00 C ATOM 599 O TYR A 44 0.621 -8.043 0.099 1.00 0.00 O ATOM 600 CB TYR A 44 0.348 -9.050 -2.661 1.00 0.00 C ATOM 601 CG TYR A 44 0.763 -9.351 -4.081 1.00 0.00 C ATOM 602 CD1 TYR A 44 2.093 -9.171 -4.475 1.00 0.00 C ATOM 603 CD2 TYR A 44 -0.185 -9.805 -5.006 1.00 0.00 C ATOM 604 CE1 TYR A 44 2.478 -9.444 -5.792 1.00 0.00 C ATOM 605 CE2 TYR A 44 0.200 -10.080 -6.324 1.00 0.00 C ATOM 606 CZ TYR A 44 1.531 -9.899 -6.716 1.00 0.00 C ATOM 607 OH TYR A 44 1.912 -10.169 -8.016 1.00 0.00 O ATOM 0 H TYR A 44 1.084 -11.397 -1.904 1.00 0.00 H new ATOM 0 HA TYR A 44 2.359 -8.650 -1.913 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.505 -9.668 -2.382 1.00 0.00 H new ATOM 0 HB3 TYR A 44 0.030 -8.011 -2.576 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.824 -8.821 -3.761 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.212 -9.943 -4.703 1.00 0.00 H new ATOM 0 HE1 TYR A 44 3.505 -9.304 -6.095 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.530 -10.432 -7.038 1.00 0.00 H new ATOM 0 HH TYR A 44 1.135 -10.477 -8.527 1.00 0.00 H new ATOM 617 N ALA A 45 1.285 -10.083 0.569 1.00 0.00 N ATOM 618 CA ALA A 45 0.899 -9.927 2.003 1.00 0.00 C ATOM 619 C ALA A 45 2.040 -9.280 2.796 1.00 0.00 C ATOM 620 O ALA A 45 2.217 -9.541 3.970 1.00 0.00 O ATOM 621 CB ALA A 45 0.640 -11.350 2.501 1.00 0.00 C ATOM 0 H ALA A 45 1.684 -10.989 0.322 1.00 0.00 H new ATOM 0 HA ALA A 45 0.026 -9.286 2.126 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.350 -11.321 3.551 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.162 -11.800 1.916 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.547 -11.945 2.391 1.00 0.00 H new ATOM 627 N ASN A 46 2.818 -8.440 2.167 1.00 0.00 N ATOM 628 CA ASN A 46 3.942 -7.783 2.888 1.00 0.00 C ATOM 629 C ASN A 46 3.666 -6.285 3.048 1.00 0.00 C ATOM 630 O ASN A 46 4.603 -5.554 3.326 1.00 0.00 O ATOM 631 CB ASN A 46 5.164 -8.014 1.998 1.00 0.00 C ATOM 632 CG ASN A 46 6.091 -9.031 2.663 1.00 0.00 C ATOM 633 OD1 ASN A 46 6.551 -9.959 2.027 1.00 0.00 O ATOM 634 ND2 ASN A 46 6.387 -8.895 3.926 1.00 0.00 N ATOM 635 OXT ASN A 46 2.521 -5.894 2.888 1.00 0.00 O ATOM 0 H ASN A 46 2.722 -8.182 1.185 1.00 0.00 H new ATOM 0 HA ASN A 46 4.084 -8.185 3.891 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.851 -8.376 1.019 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.693 -7.075 1.836 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.005 -9.568 4.380 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.001 -8.116 4.459 1.00 0.00 H new TER 642 ASN A 46