USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 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 1 THR N :NH3+ -122:sc= 1.43 (180deg=-2.31!) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.278 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 70:sc= 0.0175 USER MOD Single : A 12 ASN : amide:sc= -0.299 K(o=-0.3,f=-1.3!) USER MOD Single : A 14 ASN : amide:sc= 1.09 K(o=1.1,f=-0.03) USER MOD Single : A 21 THR OG1 : rot 138:sc= 1.33 USER MOD Single : A 28 THR OG1 : rot 95:sc= 1.18 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -91:sc= 1.23 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= -0.0381 X(o=-0.038,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -4.171 -5.996 5.830 1.00 0.00 N ATOM 2 CA THR A 1 -4.606 -4.604 6.054 1.00 0.00 C ATOM 3 C THR A 1 -4.221 -3.734 4.868 1.00 0.00 C ATOM 4 O THR A 1 -4.956 -3.659 3.888 1.00 0.00 O ATOM 5 CB THR A 1 -3.986 -4.044 7.342 1.00 0.00 C ATOM 6 OG1 THR A 1 -2.599 -4.406 7.398 1.00 0.00 O ATOM 7 CG2 THR A 1 -4.703 -4.577 8.570 1.00 0.00 C ATOM 0 H1 THR A 1 -4.995 -6.629 5.877 1.00 0.00 H new ATOM 0 H2 THR A 1 -3.727 -6.074 4.893 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.484 -6.267 6.562 1.00 0.00 H new ATOM 0 HA THR A 1 -5.691 -4.597 6.160 1.00 0.00 H new ATOM 0 HB THR A 1 -4.088 -2.959 7.332 1.00 0.00 H new ATOM 0 HG1 THR A 1 -2.200 -4.048 8.219 1.00 0.00 H new ATOM 0 HG21 THR A 1 -4.243 -4.164 9.468 1.00 0.00 H new ATOM 0 HG22 THR A 1 -5.753 -4.286 8.533 1.00 0.00 H new ATOM 0 HG23 THR A 1 -4.629 -5.664 8.592 1.00 0.00 H new ATOM 17 N THR A 2 -3.063 -3.101 4.939 1.00 0.00 N ATOM 18 CA THR A 2 -2.532 -2.394 3.796 1.00 0.00 C ATOM 19 C THR A 2 -1.582 -3.307 3.048 1.00 0.00 C ATOM 20 O THR A 2 -0.488 -3.624 3.514 1.00 0.00 O ATOM 21 CB THR A 2 -1.843 -1.071 4.186 1.00 0.00 C ATOM 22 OG1 THR A 2 -1.156 -0.511 3.060 1.00 0.00 O ATOM 23 CG2 THR A 2 -0.875 -1.253 5.348 1.00 0.00 C ATOM 0 H THR A 2 -2.478 -3.064 5.774 1.00 0.00 H new ATOM 0 HA THR A 2 -3.364 -2.119 3.148 1.00 0.00 H new ATOM 0 HB THR A 2 -2.625 -0.384 4.509 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.726 0.329 3.324 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.412 -0.296 5.589 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.417 -1.624 6.218 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.102 -1.970 5.069 1.00 0.00 H new ATOM 31 N CYS A 3 -2.034 -3.754 1.903 1.00 0.00 N ATOM 32 CA CYS A 3 -1.308 -4.756 1.140 1.00 0.00 C ATOM 33 C CYS A 3 -1.177 -4.325 -0.314 1.00 0.00 C ATOM 34 O CYS A 3 -2.160 -3.939 -0.956 1.00 0.00 O ATOM 35 CB CYS A 3 -2.012 -6.116 1.268 1.00 0.00 C ATOM 36 SG CYS A 3 -2.145 -6.704 3.000 1.00 0.00 S ATOM 0 H CYS A 3 -2.904 -3.442 1.472 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.300 -4.857 1.542 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.011 -6.042 0.839 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.467 -6.856 0.681 1.00 0.00 H new ATOM 41 N CYS A 4 0.046 -4.373 -0.817 1.00 0.00 N ATOM 42 CA CYS A 4 0.357 -3.871 -2.144 1.00 0.00 C ATOM 43 C CYS A 4 0.653 -5.009 -3.115 1.00 0.00 C ATOM 44 O CYS A 4 0.941 -6.131 -2.695 1.00 0.00 O ATOM 45 CB CYS A 4 1.560 -2.926 -2.058 1.00 0.00 C ATOM 46 SG CYS A 4 1.329 -1.537 -0.899 1.00 0.00 S ATOM 0 H CYS A 4 0.848 -4.760 -0.319 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.512 -3.332 -2.522 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.437 -3.497 -1.754 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.768 -2.527 -3.051 1.00 0.00 H new ATOM 51 N PRO A 5 0.549 -4.740 -4.432 1.00 0.00 N ATOM 52 CA PRO A 5 0.939 -5.696 -5.478 1.00 0.00 C ATOM 53 C PRO A 5 2.362 -6.202 -5.295 1.00 0.00 C ATOM 54 O PRO A 5 2.603 -7.389 -5.070 1.00 0.00 O ATOM 55 CB PRO A 5 0.858 -4.854 -6.751 1.00 0.00 C ATOM 56 CG PRO A 5 -0.190 -3.845 -6.457 1.00 0.00 C ATOM 57 CD PRO A 5 0.005 -3.492 -5.010 1.00 0.00 C ATOM 0 HA PRO A 5 0.308 -6.585 -5.477 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.814 -4.381 -6.976 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.592 -5.463 -7.615 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.083 -2.968 -7.095 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.187 -4.248 -6.634 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.695 -2.657 -4.888 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.933 -3.203 -4.535 1.00 0.00 H new ATOM 65 N SER A 6 3.292 -5.276 -5.423 1.00 0.00 N ATOM 66 CA SER A 6 4.706 -5.547 -5.233 1.00 0.00 C ATOM 67 C SER A 6 5.268 -4.661 -4.119 1.00 0.00 C ATOM 68 O SER A 6 4.680 -3.626 -3.789 1.00 0.00 O ATOM 69 CB SER A 6 5.444 -5.287 -6.546 1.00 0.00 C ATOM 70 OG SER A 6 6.835 -5.540 -6.437 1.00 0.00 O ATOM 0 H SER A 6 3.087 -4.306 -5.664 1.00 0.00 H new ATOM 0 HA SER A 6 4.844 -6.588 -4.942 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.022 -5.917 -7.329 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.287 -4.252 -6.850 1.00 0.00 H new ATOM 0 HG SER A 6 7.268 -5.363 -7.298 1.00 0.00 H new ATOM 76 N ILE A 7 6.406 -5.069 -3.553 1.00 0.00 N ATOM 77 CA ILE A 7 7.070 -4.310 -2.488 1.00 0.00 C ATOM 78 C ILE A 7 7.400 -2.893 -2.957 1.00 0.00 C ATOM 79 O ILE A 7 7.394 -1.945 -2.167 1.00 0.00 O ATOM 80 CB ILE A 7 8.372 -5.009 -2.024 1.00 0.00 C ATOM 81 CG1 ILE A 7 8.072 -6.419 -1.509 1.00 0.00 C ATOM 82 CG2 ILE A 7 9.077 -4.190 -0.947 1.00 0.00 C ATOM 83 CD1 ILE A 7 7.231 -6.446 -0.249 1.00 0.00 C ATOM 0 H ILE A 7 6.891 -5.927 -3.816 1.00 0.00 H new ATOM 0 HA ILE A 7 6.378 -4.262 -1.647 1.00 0.00 H new ATOM 0 HB ILE A 7 9.037 -5.087 -2.884 1.00 0.00 H new ATOM 0 HG12 ILE A 7 7.557 -6.979 -2.290 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.014 -6.933 -1.317 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.988 -4.702 -0.638 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.330 -3.207 -1.345 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.417 -4.074 -0.087 1.00 0.00 H new ATOM 0 HD11 ILE A 7 7.061 -7.479 0.053 1.00 0.00 H new ATOM 0 HD12 ILE A 7 7.752 -5.916 0.548 1.00 0.00 H new ATOM 0 HD13 ILE A 7 6.273 -5.962 -0.440 1.00 0.00 H new ATOM 95 N VAL A 8 7.676 -2.759 -4.251 1.00 0.00 N ATOM 96 CA VAL A 8 7.964 -1.459 -4.855 1.00 0.00 C ATOM 97 C VAL A 8 6.850 -0.460 -4.546 1.00 0.00 C ATOM 98 O VAL A 8 7.113 0.691 -4.195 1.00 0.00 O ATOM 99 CB VAL A 8 8.131 -1.570 -6.389 1.00 0.00 C ATOM 100 CG1 VAL A 8 8.492 -0.224 -7.002 1.00 0.00 C ATOM 101 CG2 VAL A 8 9.181 -2.611 -6.741 1.00 0.00 C ATOM 0 H VAL A 8 7.707 -3.540 -4.907 1.00 0.00 H new ATOM 0 HA VAL A 8 8.901 -1.107 -4.424 1.00 0.00 H new ATOM 0 HB VAL A 8 7.175 -1.886 -6.806 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.603 -0.334 -8.081 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.702 0.496 -6.790 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.430 0.130 -6.575 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.283 -2.673 -7.824 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.137 -2.326 -6.302 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.877 -3.582 -6.349 1.00 0.00 H new ATOM 111 N ALA A 9 5.608 -0.922 -4.645 1.00 0.00 N ATOM 112 CA ALA A 9 4.454 -0.073 -4.394 1.00 0.00 C ATOM 113 C ALA A 9 4.353 0.280 -2.914 1.00 0.00 C ATOM 114 O ALA A 9 3.950 1.386 -2.560 1.00 0.00 O ATOM 115 CB ALA A 9 3.179 -0.757 -4.861 1.00 0.00 C ATOM 0 H ALA A 9 5.377 -1.883 -4.898 1.00 0.00 H new ATOM 0 HA ALA A 9 4.582 0.850 -4.959 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.325 -0.108 -4.666 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.245 -0.958 -5.930 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.052 -1.696 -4.322 1.00 0.00 H new ATOM 121 N ARG A 10 4.728 -0.664 -2.053 1.00 0.00 N ATOM 122 CA ARG A 10 4.706 -0.434 -0.611 1.00 0.00 C ATOM 123 C ARG A 10 5.732 0.618 -0.221 1.00 0.00 C ATOM 124 O ARG A 10 5.443 1.525 0.559 1.00 0.00 O ATOM 125 CB ARG A 10 4.975 -1.728 0.159 1.00 0.00 C ATOM 126 CG ARG A 10 5.089 -1.512 1.661 1.00 0.00 C ATOM 127 CD ARG A 10 5.239 -2.820 2.415 1.00 0.00 C ATOM 128 NE ARG A 10 4.069 -3.669 2.249 1.00 0.00 N ATOM 129 CZ ARG A 10 3.155 -3.873 3.196 1.00 0.00 C ATOM 130 NH1 ARG A 10 3.278 -3.298 4.384 1.00 0.00 N ATOM 131 NH2 ARG A 10 2.112 -4.648 2.947 1.00 0.00 N ATOM 0 H ARG A 10 5.050 -1.592 -2.328 1.00 0.00 H new ATOM 0 HA ARG A 10 3.710 -0.076 -0.349 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.172 -2.437 -0.041 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.897 -2.179 -0.209 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.946 -0.872 1.871 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.204 -0.987 2.020 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.125 -3.346 2.060 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.393 -2.615 3.474 1.00 0.00 H new ATOM 0 HE ARG A 10 3.941 -4.137 1.352 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.077 -2.694 4.578 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.574 -3.459 5.104 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.010 -5.087 2.032 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.410 -4.806 3.670 1.00 0.00 H new ATOM 145 N SER A 11 6.930 0.501 -0.761 1.00 0.00 N ATOM 146 CA SER A 11 7.971 1.478 -0.497 1.00 0.00 C ATOM 147 C SER A 11 7.577 2.836 -1.067 1.00 0.00 C ATOM 148 O SER A 11 7.842 3.873 -0.462 1.00 0.00 O ATOM 149 CB SER A 11 9.297 1.006 -1.079 1.00 0.00 C ATOM 150 OG SER A 11 9.657 -0.252 -0.533 1.00 0.00 O ATOM 0 H SER A 11 7.207 -0.258 -1.383 1.00 0.00 H new ATOM 0 HA SER A 11 8.092 1.584 0.581 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.219 0.930 -2.164 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.076 1.738 -0.866 1.00 0.00 H new ATOM 0 HG SER A 11 9.054 -0.943 -0.878 1.00 0.00 H new ATOM 156 N ASN A 12 6.917 2.815 -2.219 1.00 0.00 N ATOM 157 CA ASN A 12 6.368 4.028 -2.817 1.00 0.00 C ATOM 158 C ASN A 12 5.353 4.648 -1.855 1.00 0.00 C ATOM 159 O ASN A 12 5.363 5.853 -1.604 1.00 0.00 O ATOM 160 CB ASN A 12 5.702 3.684 -4.160 1.00 0.00 C ATOM 161 CG ASN A 12 5.341 4.898 -5.002 1.00 0.00 C ATOM 162 OD1 ASN A 12 5.065 5.979 -4.485 1.00 0.00 O ATOM 163 ND2 ASN A 12 5.334 4.721 -6.317 1.00 0.00 N ATOM 0 H ASN A 12 6.748 1.967 -2.761 1.00 0.00 H new ATOM 0 HA ASN A 12 7.166 4.747 -3.000 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.373 3.044 -4.733 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.798 3.106 -3.968 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.094 5.496 -6.935 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.569 3.810 -6.710 1.00 0.00 H new ATOM 170 N PHE A 13 4.500 3.792 -1.296 1.00 0.00 N ATOM 171 CA PHE A 13 3.508 4.189 -0.300 1.00 0.00 C ATOM 172 C PHE A 13 4.184 4.832 0.916 1.00 0.00 C ATOM 173 O PHE A 13 3.726 5.857 1.423 1.00 0.00 O ATOM 174 CB PHE A 13 2.700 2.952 0.117 1.00 0.00 C ATOM 175 CG PHE A 13 1.606 3.206 1.120 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.377 3.699 0.713 1.00 0.00 C ATOM 177 CD2 PHE A 13 1.802 2.929 2.465 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.636 3.914 1.628 1.00 0.00 C ATOM 179 CE2 PHE A 13 0.792 3.141 3.383 1.00 0.00 C ATOM 180 CZ PHE A 13 -0.427 3.634 2.964 1.00 0.00 C ATOM 0 H PHE A 13 4.478 2.798 -1.523 1.00 0.00 H new ATOM 0 HA PHE A 13 2.838 4.932 -0.732 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.257 2.510 -0.775 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.386 2.213 0.531 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.209 3.918 -0.331 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.754 2.544 2.798 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.589 4.300 1.299 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.956 2.921 4.428 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.217 3.801 3.681 1.00 0.00 H new ATOM 190 N ASN A 14 5.285 4.227 1.363 1.00 0.00 N ATOM 191 CA ASN A 14 6.056 4.742 2.498 1.00 0.00 C ATOM 192 C ASN A 14 6.624 6.122 2.194 1.00 0.00 C ATOM 193 O ASN A 14 6.478 7.049 2.990 1.00 0.00 O ATOM 194 CB ASN A 14 7.203 3.789 2.856 1.00 0.00 C ATOM 195 CG ASN A 14 6.772 2.644 3.754 1.00 0.00 C ATOM 196 OD1 ASN A 14 6.830 2.743 4.979 1.00 0.00 O ATOM 197 ND2 ASN A 14 6.342 1.548 3.154 1.00 0.00 N ATOM 0 H ASN A 14 5.666 3.374 0.954 1.00 0.00 H new ATOM 0 HA ASN A 14 5.375 4.818 3.346 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.628 3.382 1.939 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.994 4.353 3.351 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.044 0.746 3.709 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.308 1.504 2.136 1.00 0.00 H new ATOM 204 N VAL A 15 7.261 6.254 1.034 1.00 0.00 N ATOM 205 CA VAL A 15 7.856 7.523 0.623 1.00 0.00 C ATOM 206 C VAL A 15 6.778 8.584 0.434 1.00 0.00 C ATOM 207 O VAL A 15 6.971 9.754 0.770 1.00 0.00 O ATOM 208 CB VAL A 15 8.670 7.372 -0.684 1.00 0.00 C ATOM 209 CG1 VAL A 15 9.269 8.705 -1.109 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.764 6.331 -0.516 1.00 0.00 C ATOM 0 H VAL A 15 7.379 5.497 0.361 1.00 0.00 H new ATOM 0 HA VAL A 15 8.535 7.835 1.416 1.00 0.00 H new ATOM 0 HB VAL A 15 7.989 7.038 -1.467 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.836 8.572 -2.030 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.469 9.426 -1.276 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.931 9.073 -0.325 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.325 6.240 -1.446 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.437 6.636 0.285 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.316 5.369 -0.267 1.00 0.00 H new ATOM 220 N CYS A 16 5.637 8.168 -0.091 1.00 0.00 N ATOM 221 CA CYS A 16 4.514 9.070 -0.287 1.00 0.00 C ATOM 222 C CYS A 16 4.029 9.632 1.050 1.00 0.00 C ATOM 223 O CYS A 16 3.811 10.834 1.182 1.00 0.00 O ATOM 224 CB CYS A 16 3.373 8.346 -1.006 1.00 0.00 C ATOM 225 SG CYS A 16 1.891 9.371 -1.281 1.00 0.00 S ATOM 0 H CYS A 16 5.464 7.208 -0.390 1.00 0.00 H new ATOM 0 HA CYS A 16 4.847 9.903 -0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.736 7.987 -1.969 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.091 7.469 -0.424 1.00 0.00 H new ATOM 230 N ARG A 17 3.893 8.768 2.055 1.00 0.00 N ATOM 231 CA ARG A 17 3.377 9.194 3.355 1.00 0.00 C ATOM 232 C ARG A 17 4.487 9.710 4.261 1.00 0.00 C ATOM 233 O ARG A 17 4.257 9.976 5.442 1.00 0.00 O ATOM 234 CB ARG A 17 2.653 8.050 4.062 1.00 0.00 C ATOM 235 CG ARG A 17 1.454 7.515 3.307 1.00 0.00 C ATOM 236 CD ARG A 17 0.630 6.589 4.181 1.00 0.00 C ATOM 237 NE ARG A 17 -0.073 7.308 5.242 1.00 0.00 N ATOM 238 CZ ARG A 17 -0.493 6.743 6.376 1.00 0.00 C ATOM 239 NH1 ARG A 17 -0.201 5.475 6.642 1.00 0.00 N ATOM 240 NH2 ARG A 17 -1.194 7.450 7.249 1.00 0.00 N ATOM 0 H ARG A 17 4.130 7.778 1.996 1.00 0.00 H new ATOM 0 HA ARG A 17 2.675 10.005 3.160 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.358 7.235 4.227 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.327 8.393 5.044 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.835 8.345 2.965 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.789 6.980 2.418 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.094 6.059 3.563 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.282 5.837 4.625 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.254 8.303 5.107 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.347 4.928 5.978 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.525 5.048 7.510 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.413 8.427 7.055 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.515 7.018 8.115 1.00 0.00 H new ATOM 254 N LEU A 18 5.681 9.866 3.709 1.00 0.00 N ATOM 255 CA LEU A 18 6.829 10.317 4.488 1.00 0.00 C ATOM 256 C LEU A 18 6.573 11.694 5.127 1.00 0.00 C ATOM 257 O LEU A 18 6.824 11.867 6.318 1.00 0.00 O ATOM 258 CB LEU A 18 8.092 10.344 3.622 1.00 0.00 C ATOM 259 CG LEU A 18 9.406 10.515 4.386 1.00 0.00 C ATOM 260 CD1 LEU A 18 9.579 9.401 5.407 1.00 0.00 C ATOM 261 CD2 LEU A 18 10.579 10.533 3.419 1.00 0.00 C ATOM 0 H LEU A 18 5.882 9.688 2.725 1.00 0.00 H new ATOM 0 HA LEU A 18 6.981 9.603 5.298 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.141 9.417 3.051 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.001 11.157 2.902 1.00 0.00 H new ATOM 0 HG LEU A 18 9.376 11.467 4.917 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.519 9.539 5.941 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.752 9.426 6.117 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.590 8.438 4.896 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.508 10.655 3.976 1.00 0.00 H new ATOM 0 HD22 LEU A 18 10.609 9.594 2.865 1.00 0.00 H new ATOM 0 HD23 LEU A 18 10.463 11.362 2.721 1.00 0.00 H new ATOM 273 N PRO A 19 6.068 12.697 4.366 1.00 0.00 N ATOM 274 CA PRO A 19 5.719 14.007 4.931 1.00 0.00 C ATOM 275 C PRO A 19 4.334 14.027 5.585 1.00 0.00 C ATOM 276 O PRO A 19 3.807 15.092 5.911 1.00 0.00 O ATOM 277 CB PRO A 19 5.746 14.922 3.709 1.00 0.00 C ATOM 278 CG PRO A 19 5.327 14.048 2.580 1.00 0.00 C ATOM 279 CD PRO A 19 5.845 12.669 2.900 1.00 0.00 C ATOM 0 HA PRO A 19 6.402 14.301 5.728 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.067 15.766 3.830 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.741 15.334 3.544 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.242 14.041 2.475 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.737 14.408 1.636 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.126 11.899 2.621 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.768 12.455 2.361 1.00 0.00 H new ATOM 287 N GLY A 20 3.749 12.848 5.767 1.00 0.00 N ATOM 288 CA GLY A 20 2.455 12.755 6.413 1.00 0.00 C ATOM 289 C GLY A 20 1.297 12.874 5.439 1.00 0.00 C ATOM 290 O GLY A 20 0.269 13.470 5.757 1.00 0.00 O ATOM 0 H GLY A 20 4.149 11.955 5.478 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.385 11.802 6.938 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.373 13.540 7.165 1.00 0.00 H new ATOM 294 N THR A 21 1.464 12.311 4.253 1.00 0.00 N ATOM 295 CA THR A 21 0.411 12.316 3.249 1.00 0.00 C ATOM 296 C THR A 21 -0.659 11.275 3.598 1.00 0.00 C ATOM 297 O THR A 21 -0.328 10.167 4.031 1.00 0.00 O ATOM 298 CB THR A 21 0.993 12.018 1.854 1.00 0.00 C ATOM 299 OG1 THR A 21 2.156 12.825 1.635 1.00 0.00 O ATOM 300 CG2 THR A 21 -0.022 12.294 0.754 1.00 0.00 C ATOM 0 H THR A 21 2.322 11.843 3.961 1.00 0.00 H new ATOM 0 HA THR A 21 -0.045 13.306 3.235 1.00 0.00 H new ATOM 0 HB THR A 21 1.255 10.961 1.820 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.856 12.283 1.214 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.423 12.073 -0.216 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.900 11.665 0.902 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.318 13.343 0.787 1.00 0.00 H new ATOM 308 N PRO A 22 -1.951 11.637 3.443 1.00 0.00 N ATOM 309 CA PRO A 22 -3.078 10.729 3.694 1.00 0.00 C ATOM 310 C PRO A 22 -2.873 9.340 3.086 1.00 0.00 C ATOM 311 O PRO A 22 -2.429 9.204 1.940 1.00 0.00 O ATOM 312 CB PRO A 22 -4.249 11.440 3.021 1.00 0.00 C ATOM 313 CG PRO A 22 -3.914 12.886 3.124 1.00 0.00 C ATOM 314 CD PRO A 22 -2.414 12.977 3.030 1.00 0.00 C ATOM 0 HA PRO A 22 -3.219 10.543 4.759 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.357 11.130 1.981 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.191 11.214 3.521 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.389 13.454 2.324 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.271 13.302 4.066 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.091 13.217 2.017 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.019 13.755 3.683 1.00 0.00 H new ATOM 322 N GLU A 23 -3.209 8.316 3.863 1.00 0.00 N ATOM 323 CA GLU A 23 -3.013 6.932 3.448 1.00 0.00 C ATOM 324 C GLU A 23 -3.840 6.598 2.213 1.00 0.00 C ATOM 325 O GLU A 23 -3.345 5.944 1.298 1.00 0.00 O ATOM 326 CB GLU A 23 -3.343 5.954 4.589 1.00 0.00 C ATOM 327 CG GLU A 23 -4.647 6.240 5.321 1.00 0.00 C ATOM 328 CD GLU A 23 -4.492 7.275 6.421 1.00 0.00 C ATOM 329 OE1 GLU A 23 -4.585 8.486 6.127 1.00 0.00 O ATOM 330 OE2 GLU A 23 -4.276 6.883 7.582 1.00 0.00 O ATOM 0 H GLU A 23 -3.621 8.420 4.790 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.959 6.821 3.193 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.386 4.944 4.181 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.527 5.972 5.311 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -5.391 6.587 4.605 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.027 5.314 5.752 1.00 0.00 H new ATOM 337 N ALA A 24 -5.084 7.064 2.179 1.00 0.00 N ATOM 338 CA ALA A 24 -5.973 6.790 1.056 1.00 0.00 C ATOM 339 C ALA A 24 -5.398 7.359 -0.233 1.00 0.00 C ATOM 340 O ALA A 24 -5.450 6.722 -1.287 1.00 0.00 O ATOM 341 CB ALA A 24 -7.358 7.358 1.319 1.00 0.00 C ATOM 0 H ALA A 24 -5.499 7.633 2.916 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.061 5.709 0.945 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.007 7.143 0.470 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.774 6.902 2.217 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.288 8.437 1.459 1.00 0.00 H new ATOM 347 N LEU A 25 -4.832 8.556 -0.132 1.00 0.00 N ATOM 348 CA LEU A 25 -4.191 9.206 -1.257 1.00 0.00 C ATOM 349 C LEU A 25 -3.078 8.321 -1.816 1.00 0.00 C ATOM 350 O LEU A 25 -3.095 7.943 -2.990 1.00 0.00 O ATOM 351 CB LEU A 25 -3.620 10.554 -0.796 1.00 0.00 C ATOM 352 CG LEU A 25 -3.461 11.620 -1.879 1.00 0.00 C ATOM 353 CD1 LEU A 25 -3.148 12.969 -1.249 1.00 0.00 C ATOM 354 CD2 LEU A 25 -2.372 11.242 -2.872 1.00 0.00 C ATOM 0 H LEU A 25 -4.807 9.098 0.732 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.923 9.372 -2.048 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.267 10.952 -0.015 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.645 10.377 -0.342 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.404 11.689 -2.421 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.037 13.719 -2.032 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.961 13.257 -0.583 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.221 12.899 -0.680 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.284 12.021 -3.629 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.422 11.137 -2.348 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.629 10.297 -3.351 1.00 0.00 H new ATOM 366 N CYS A 26 -2.130 7.975 -0.958 1.00 0.00 N ATOM 367 CA CYS A 26 -0.960 7.214 -1.373 1.00 0.00 C ATOM 368 C CYS A 26 -1.331 5.796 -1.796 1.00 0.00 C ATOM 369 O CYS A 26 -0.739 5.249 -2.725 1.00 0.00 O ATOM 370 CB CYS A 26 0.069 7.185 -0.246 1.00 0.00 C ATOM 371 SG CYS A 26 0.661 8.835 0.242 1.00 0.00 S ATOM 0 H CYS A 26 -2.148 8.210 0.034 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.526 7.710 -2.241 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.370 6.694 0.623 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.920 6.580 -0.558 1.00 0.00 H new ATOM 376 N ALA A 27 -2.316 5.209 -1.125 1.00 0.00 N ATOM 377 CA ALA A 27 -2.774 3.864 -1.455 1.00 0.00 C ATOM 378 C ALA A 27 -3.350 3.826 -2.864 1.00 0.00 C ATOM 379 O ALA A 27 -3.077 2.908 -3.632 1.00 0.00 O ATOM 380 CB ALA A 27 -3.811 3.391 -0.446 1.00 0.00 C ATOM 0 H ALA A 27 -2.813 5.644 -0.348 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.918 3.191 -1.413 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.141 2.386 -0.708 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.370 3.380 0.551 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.665 4.068 -0.457 1.00 0.00 H new ATOM 386 N THR A 28 -4.127 4.845 -3.202 1.00 0.00 N ATOM 387 CA THR A 28 -4.730 4.946 -4.523 1.00 0.00 C ATOM 388 C THR A 28 -3.668 5.266 -5.577 1.00 0.00 C ATOM 389 O THR A 28 -3.686 4.719 -6.679 1.00 0.00 O ATOM 390 CB THR A 28 -5.830 6.028 -4.544 1.00 0.00 C ATOM 391 OG1 THR A 28 -6.752 5.806 -3.467 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.588 6.017 -5.863 1.00 0.00 C ATOM 0 H THR A 28 -4.355 5.617 -2.576 1.00 0.00 H new ATOM 0 HA THR A 28 -5.183 3.983 -4.758 1.00 0.00 H new ATOM 0 HB THR A 28 -5.349 6.999 -4.428 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.494 6.355 -2.697 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.356 6.790 -5.848 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.895 6.210 -6.682 1.00 0.00 H new ATOM 0 HG23 THR A 28 -7.056 5.043 -6.005 1.00 0.00 H new ATOM 400 N TYR A 29 -2.732 6.138 -5.219 1.00 0.00 N ATOM 401 CA TYR A 29 -1.659 6.531 -6.128 1.00 0.00 C ATOM 402 C TYR A 29 -0.763 5.337 -6.473 1.00 0.00 C ATOM 403 O TYR A 29 -0.283 5.217 -7.602 1.00 0.00 O ATOM 404 CB TYR A 29 -0.835 7.671 -5.510 1.00 0.00 C ATOM 405 CG TYR A 29 0.340 8.119 -6.354 1.00 0.00 C ATOM 406 CD1 TYR A 29 0.147 8.794 -7.555 1.00 0.00 C ATOM 407 CD2 TYR A 29 1.643 7.860 -5.953 1.00 0.00 C ATOM 408 CE1 TYR A 29 1.221 9.191 -8.329 1.00 0.00 C ATOM 409 CE2 TYR A 29 2.719 8.257 -6.717 1.00 0.00 C ATOM 410 CZ TYR A 29 2.503 8.919 -7.905 1.00 0.00 C ATOM 411 OH TYR A 29 3.577 9.305 -8.673 1.00 0.00 O ATOM 0 H TYR A 29 -2.694 6.587 -4.304 1.00 0.00 H new ATOM 0 HA TYR A 29 -2.107 6.887 -7.056 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.490 8.525 -5.338 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.466 7.350 -4.536 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.857 9.011 -7.888 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.817 7.337 -5.024 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.056 9.711 -9.261 1.00 0.00 H new ATOM 0 HE2 TYR A 29 3.726 8.050 -6.386 1.00 0.00 H new ATOM 0 HH TYR A 29 4.409 9.038 -8.230 1.00 0.00 H new ATOM 421 N THR A 30 -0.559 4.451 -5.507 1.00 0.00 N ATOM 422 CA THR A 30 0.298 3.288 -5.704 1.00 0.00 C ATOM 423 C THR A 30 -0.477 2.107 -6.284 1.00 0.00 C ATOM 424 O THR A 30 -0.084 1.527 -7.298 1.00 0.00 O ATOM 425 CB THR A 30 0.950 2.852 -4.377 1.00 0.00 C ATOM 426 OG1 THR A 30 -0.047 2.773 -3.350 1.00 0.00 O ATOM 427 CG2 THR A 30 2.030 3.831 -3.956 1.00 0.00 C ATOM 0 H THR A 30 -0.975 4.515 -4.578 1.00 0.00 H new ATOM 0 HA THR A 30 1.071 3.585 -6.413 1.00 0.00 H new ATOM 0 HB THR A 30 1.406 1.873 -4.526 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.107 3.634 -2.885 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.474 3.501 -3.017 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.800 3.876 -4.726 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.592 4.820 -3.822 1.00 0.00 H new ATOM 435 N GLY A 31 -1.588 1.772 -5.646 1.00 0.00 N ATOM 436 CA GLY A 31 -2.332 0.584 -6.007 1.00 0.00 C ATOM 437 C GLY A 31 -2.429 -0.374 -4.838 1.00 0.00 C ATOM 438 O GLY A 31 -2.641 -1.575 -5.010 1.00 0.00 O ATOM 0 H GLY A 31 -1.991 2.308 -4.877 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.333 0.864 -6.336 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.847 0.089 -6.848 1.00 0.00 H new ATOM 442 N CYS A 32 -2.259 0.166 -3.640 1.00 0.00 N ATOM 443 CA CYS A 32 -2.315 -0.622 -2.421 1.00 0.00 C ATOM 444 C CYS A 32 -3.712 -0.562 -1.828 1.00 0.00 C ATOM 445 O CYS A 32 -4.344 0.492 -1.822 1.00 0.00 O ATOM 446 CB CYS A 32 -1.291 -0.098 -1.414 1.00 0.00 C ATOM 447 SG CYS A 32 0.426 -0.114 -2.026 1.00 0.00 S ATOM 0 H CYS A 32 -2.079 1.158 -3.487 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.078 -1.659 -2.657 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.558 0.922 -1.137 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.348 -0.700 -0.507 1.00 0.00 H new ATOM 452 N ILE A 33 -4.200 -1.690 -1.341 1.00 0.00 N ATOM 453 CA ILE A 33 -5.535 -1.744 -0.769 1.00 0.00 C ATOM 454 C ILE A 33 -5.468 -1.725 0.751 1.00 0.00 C ATOM 455 O ILE A 33 -4.578 -2.336 1.346 1.00 0.00 O ATOM 456 CB ILE A 33 -6.314 -2.995 -1.235 1.00 0.00 C ATOM 457 CG1 ILE A 33 -5.568 -4.280 -0.852 1.00 0.00 C ATOM 458 CG2 ILE A 33 -6.546 -2.937 -2.738 1.00 0.00 C ATOM 459 CD1 ILE A 33 -6.333 -5.548 -1.169 1.00 0.00 C ATOM 0 H ILE A 33 -3.695 -2.576 -1.330 1.00 0.00 H new ATOM 0 HA ILE A 33 -6.068 -0.861 -1.122 1.00 0.00 H new ATOM 0 HB ILE A 33 -7.281 -3.007 -0.731 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.612 -4.303 -1.375 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -5.348 -4.257 0.215 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -7.096 -3.823 -3.056 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -7.123 -2.045 -2.983 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.586 -2.901 -3.253 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -5.742 -6.414 -0.870 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -7.278 -5.548 -0.626 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -6.530 -5.596 -2.240 1.00 0.00 H new ATOM 471 N ILE A 34 -6.391 -1.003 1.370 1.00 0.00 N ATOM 472 CA ILE A 34 -6.468 -0.947 2.821 1.00 0.00 C ATOM 473 C ILE A 34 -7.728 -1.656 3.298 1.00 0.00 C ATOM 474 O ILE A 34 -8.831 -1.114 3.222 1.00 0.00 O ATOM 475 CB ILE A 34 -6.460 0.506 3.343 1.00 0.00 C ATOM 476 CG1 ILE A 34 -5.203 1.233 2.859 1.00 0.00 C ATOM 477 CG2 ILE A 34 -6.531 0.523 4.867 1.00 0.00 C ATOM 478 CD1 ILE A 34 -5.185 2.710 3.196 1.00 0.00 C ATOM 0 H ILE A 34 -7.098 -0.447 0.888 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.585 -1.448 3.218 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.335 1.024 2.951 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.327 0.758 3.300 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.119 1.115 1.779 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.524 1.554 5.220 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.448 0.033 5.194 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.671 -0.006 5.277 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.264 3.157 2.822 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.041 3.200 2.732 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.237 2.837 4.277 1.00 0.00 H new ATOM 490 N ILE A 35 -7.554 -2.882 3.756 1.00 0.00 N ATOM 491 CA ILE A 35 -8.668 -3.707 4.201 1.00 0.00 C ATOM 492 C ILE A 35 -8.643 -3.886 5.720 1.00 0.00 C ATOM 493 O ILE A 35 -7.579 -3.831 6.341 1.00 0.00 O ATOM 494 CB ILE A 35 -8.642 -5.093 3.513 1.00 0.00 C ATOM 495 CG1 ILE A 35 -7.337 -5.833 3.836 1.00 0.00 C ATOM 496 CG2 ILE A 35 -8.814 -4.936 2.006 1.00 0.00 C ATOM 497 CD1 ILE A 35 -7.220 -7.192 3.177 1.00 0.00 C ATOM 0 H ILE A 35 -6.643 -3.334 3.831 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.588 -3.193 3.921 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.471 -5.687 3.896 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.495 -5.216 3.524 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.259 -5.956 4.916 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.794 -5.918 1.533 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.768 -4.452 1.797 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -8.003 -4.326 1.609 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.271 -7.650 3.454 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -8.041 -7.829 3.508 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.264 -7.076 2.094 1.00 0.00 H new ATOM 509 N PRO A 36 -9.820 -4.090 6.333 1.00 0.00 N ATOM 510 CA PRO A 36 -9.944 -4.268 7.786 1.00 0.00 C ATOM 511 C PRO A 36 -9.237 -5.529 8.288 1.00 0.00 C ATOM 512 O PRO A 36 -8.785 -5.585 9.433 1.00 0.00 O ATOM 513 CB PRO A 36 -11.456 -4.384 8.013 1.00 0.00 C ATOM 514 CG PRO A 36 -12.082 -3.833 6.776 1.00 0.00 C ATOM 515 CD PRO A 36 -11.129 -4.142 5.664 1.00 0.00 C ATOM 0 HA PRO A 36 -9.479 -3.445 8.328 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.751 -5.421 8.175 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.766 -3.823 8.894 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.056 -4.288 6.594 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.244 -2.759 6.865 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.321 -5.122 5.227 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.200 -3.413 4.856 1.00 0.00 H new ATOM 523 N GLY A 37 -9.158 -6.540 7.433 1.00 0.00 N ATOM 524 CA GLY A 37 -8.488 -7.772 7.801 1.00 0.00 C ATOM 525 C GLY A 37 -6.985 -7.670 7.651 1.00 0.00 C ATOM 526 O GLY A 37 -6.487 -7.039 6.718 1.00 0.00 O ATOM 0 H GLY A 37 -9.546 -6.529 6.490 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.733 -8.023 8.833 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.860 -8.586 7.179 1.00 0.00 H new ATOM 530 N ALA A 38 -6.256 -8.291 8.562 1.00 0.00 N ATOM 531 CA ALA A 38 -4.801 -8.254 8.535 1.00 0.00 C ATOM 532 C ALA A 38 -4.259 -9.372 7.659 1.00 0.00 C ATOM 533 O ALA A 38 -3.096 -9.354 7.254 1.00 0.00 O ATOM 534 CB ALA A 38 -4.239 -8.361 9.942 1.00 0.00 C ATOM 0 H ALA A 38 -6.649 -8.830 9.334 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.488 -7.300 8.112 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.150 -8.332 9.902 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.603 -7.528 10.543 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -4.560 -9.300 10.392 1.00 0.00 H new ATOM 540 N THR A 39 -5.119 -10.336 7.362 1.00 0.00 N ATOM 541 CA THR A 39 -4.730 -11.490 6.575 1.00 0.00 C ATOM 542 C THR A 39 -4.674 -11.160 5.081 1.00 0.00 C ATOM 543 O THR A 39 -5.692 -10.898 4.437 1.00 0.00 O ATOM 544 CB THR A 39 -5.675 -12.694 6.828 1.00 0.00 C ATOM 545 OG1 THR A 39 -5.351 -13.783 5.951 1.00 0.00 O ATOM 546 CG2 THR A 39 -7.138 -12.307 6.647 1.00 0.00 C ATOM 0 H THR A 39 -6.095 -10.338 7.658 1.00 0.00 H new ATOM 0 HA THR A 39 -3.727 -11.771 6.897 1.00 0.00 H new ATOM 0 HB THR A 39 -5.530 -13.008 7.862 1.00 0.00 H new ATOM 0 HG1 THR A 39 -5.956 -14.534 6.125 1.00 0.00 H new ATOM 0 HG21 THR A 39 -7.770 -13.176 6.832 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.395 -11.515 7.351 1.00 0.00 H new ATOM 0 HG23 THR A 39 -7.297 -11.953 5.628 1.00 0.00 H new ATOM 554 N CYS A 40 -3.466 -11.134 4.551 1.00 0.00 N ATOM 555 CA CYS A 40 -3.253 -11.026 3.119 1.00 0.00 C ATOM 556 C CYS A 40 -2.439 -12.224 2.658 1.00 0.00 C ATOM 557 O CYS A 40 -1.355 -12.473 3.185 1.00 0.00 O ATOM 558 CB CYS A 40 -2.526 -9.721 2.750 1.00 0.00 C ATOM 559 SG CYS A 40 -3.521 -8.202 2.963 1.00 0.00 S ATOM 0 H CYS A 40 -2.607 -11.187 5.098 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.222 -11.010 2.620 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.627 -9.638 3.360 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.202 -9.783 1.711 1.00 0.00 H new ATOM 564 N PRO A 41 -2.963 -13.005 1.701 1.00 0.00 N ATOM 565 CA PRO A 41 -2.253 -14.163 1.155 1.00 0.00 C ATOM 566 C PRO A 41 -0.963 -13.739 0.473 1.00 0.00 C ATOM 567 O PRO A 41 -0.881 -12.622 -0.034 1.00 0.00 O ATOM 568 CB PRO A 41 -3.229 -14.740 0.124 1.00 0.00 C ATOM 569 CG PRO A 41 -4.160 -13.623 -0.192 1.00 0.00 C ATOM 570 CD PRO A 41 -4.279 -12.819 1.072 1.00 0.00 C ATOM 0 HA PRO A 41 -1.971 -14.879 1.927 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.704 -15.081 -0.768 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.766 -15.599 0.526 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.775 -13.013 -1.009 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -5.132 -14.002 -0.508 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.484 -11.769 0.865 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.086 -13.182 1.708 1.00 0.00 H new ATOM 578 N GLY A 42 0.027 -14.629 0.440 1.00 0.00 N ATOM 579 CA GLY A 42 1.311 -14.305 -0.173 1.00 0.00 C ATOM 580 C GLY A 42 1.162 -13.850 -1.612 1.00 0.00 C ATOM 581 O GLY A 42 2.025 -13.158 -2.151 1.00 0.00 O ATOM 0 H GLY A 42 -0.035 -15.571 0.827 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.800 -13.521 0.405 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.960 -15.180 -0.136 1.00 0.00 H new ATOM 585 N ASP A 43 0.049 -14.244 -2.219 1.00 0.00 N ATOM 586 CA ASP A 43 -0.306 -13.843 -3.573 1.00 0.00 C ATOM 587 C ASP A 43 -0.362 -12.323 -3.716 1.00 0.00 C ATOM 588 O ASP A 43 0.010 -11.776 -4.754 1.00 0.00 O ATOM 589 CB ASP A 43 -1.660 -14.453 -3.945 1.00 0.00 C ATOM 590 CG ASP A 43 -2.165 -13.988 -5.294 1.00 0.00 C ATOM 591 OD1 ASP A 43 -1.547 -14.347 -6.319 1.00 0.00 O ATOM 592 OD2 ASP A 43 -3.197 -13.282 -5.340 1.00 0.00 O ATOM 0 H ASP A 43 -0.638 -14.857 -1.780 1.00 0.00 H new ATOM 0 HA ASP A 43 0.466 -14.209 -4.250 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -1.574 -15.540 -3.950 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.392 -14.194 -3.180 1.00 0.00 H new ATOM 597 N TYR A 44 -0.816 -11.641 -2.671 1.00 0.00 N ATOM 598 CA TYR A 44 -0.965 -10.193 -2.726 1.00 0.00 C ATOM 599 C TYR A 44 -0.418 -9.541 -1.453 1.00 0.00 C ATOM 600 O TYR A 44 -0.712 -8.385 -1.152 1.00 0.00 O ATOM 601 CB TYR A 44 -2.442 -9.826 -2.928 1.00 0.00 C ATOM 602 CG TYR A 44 -2.660 -8.452 -3.531 1.00 0.00 C ATOM 603 CD1 TYR A 44 -2.411 -8.223 -4.879 1.00 0.00 C ATOM 604 CD2 TYR A 44 -3.118 -7.392 -2.759 1.00 0.00 C ATOM 605 CE1 TYR A 44 -2.613 -6.977 -5.439 1.00 0.00 C ATOM 606 CE2 TYR A 44 -3.321 -6.144 -3.312 1.00 0.00 C ATOM 607 CZ TYR A 44 -3.068 -5.942 -4.651 1.00 0.00 C ATOM 608 OH TYR A 44 -3.273 -4.699 -5.209 1.00 0.00 O ATOM 0 H TYR A 44 -1.085 -12.064 -1.783 1.00 0.00 H new ATOM 0 HA TYR A 44 -0.389 -9.816 -3.571 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -2.906 -10.572 -3.573 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.952 -9.874 -1.966 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -2.054 -9.032 -5.498 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.318 -7.547 -1.709 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.416 -6.815 -6.488 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.676 -5.330 -2.698 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.595 -4.080 -4.521 1.00 0.00 H new ATOM 618 N ALA A 45 0.391 -10.282 -0.711 1.00 0.00 N ATOM 619 CA ALA A 45 0.979 -9.750 0.507 1.00 0.00 C ATOM 620 C ALA A 45 2.339 -9.149 0.218 1.00 0.00 C ATOM 621 O ALA A 45 3.367 -9.815 0.343 1.00 0.00 O ATOM 622 CB ALA A 45 1.093 -10.824 1.576 1.00 0.00 C ATOM 0 H ALA A 45 0.653 -11.244 -0.928 1.00 0.00 H new ATOM 0 HA ALA A 45 0.321 -8.967 0.884 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.536 -10.397 2.475 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.101 -11.212 1.809 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.723 -11.635 1.211 1.00 0.00 H new ATOM 628 N ASN A 46 2.329 -7.897 -0.186 1.00 0.00 N ATOM 629 CA ASN A 46 3.548 -7.162 -0.467 1.00 0.00 C ATOM 630 C ASN A 46 3.352 -5.731 -0.026 1.00 0.00 C ATOM 631 O ASN A 46 4.308 -4.943 -0.100 1.00 0.00 O ATOM 632 CB ASN A 46 3.910 -7.205 -1.960 1.00 0.00 C ATOM 633 CG ASN A 46 4.275 -8.592 -2.451 1.00 0.00 C ATOM 634 OD1 ASN A 46 5.436 -9.008 -2.389 1.00 0.00 O ATOM 635 ND2 ASN A 46 3.290 -9.313 -2.960 1.00 0.00 N ATOM 636 OXT ASN A 46 2.226 -5.407 0.416 1.00 0.00 O ATOM 0 H ASN A 46 1.475 -7.357 -0.330 1.00 0.00 H new ATOM 0 HA ASN A 46 4.371 -7.625 0.077 1.00 0.00 H new ATOM 0 HB2 ASN A 46 3.067 -6.832 -2.542 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.747 -6.531 -2.143 1.00 0.00 H new ATOM 0 HD21 ASN A 46 3.476 -10.249 -3.320 1.00 0.00 H new ATOM 0 HD22 ASN A 46 2.344 -8.933 -2.993 1.00 0.00 H new TER 643 ASN A 46