USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 313 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+ 147:sc= -1.83 (180deg=-3.89!) USER MOD Single : A 1 THR OG1 : rot -130:sc= 0.00673 USER MOD Single : A 2 THR OG1 : rot -167:sc= 1.68 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -77:sc= 0.952 USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 14 ASN : amide:sc= -0.32 K(o=-0.32,f=-1.9!) USER MOD Single : A 21 THR OG1 : rot 124:sc= -0.0437! USER MOD Single : A 22 SER OG : rot -52:sc= 1.24 USER MOD Single : A 28 THR OG1 : rot 67:sc= 0.705 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -94:sc= 1.25 USER MOD Single : A 39 THR OG1 : rot 84:sc= 0.871 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.118 X(o=-0.12,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -2.254 4.685 -5.451 1.00 0.00 N ATOM 2 CA THR A 1 -0.801 4.685 -5.451 1.00 0.00 C ATOM 3 C THR A 1 -0.268 4.429 -4.040 1.00 0.00 C ATOM 4 O THR A 1 -0.764 5.001 -3.071 1.00 0.00 O ATOM 5 CB THR A 1 -0.328 6.013 -6.047 1.00 0.00 C ATOM 6 OG1 THR A 1 -1.207 6.981 -5.480 1.00 0.00 O ATOM 7 CG2 THR A 1 -0.591 6.106 -7.551 1.00 0.00 C ATOM 0 H1 THR A 1 -2.601 5.357 -6.165 1.00 0.00 H new ATOM 0 H2 THR A 1 -2.601 3.731 -5.676 1.00 0.00 H new ATOM 0 H3 THR A 1 -2.601 4.967 -4.512 1.00 0.00 H new ATOM 0 HA THR A 1 -0.406 3.877 -6.066 1.00 0.00 H new ATOM 0 HB THR A 1 0.738 6.137 -5.857 1.00 0.00 H new ATOM 0 HG1 THR A 1 -1.571 7.549 -6.191 1.00 0.00 H new ATOM 0 HG21 THR A 1 -0.237 7.067 -7.924 1.00 0.00 H new ATOM 0 HG22 THR A 1 -0.063 5.301 -8.063 1.00 0.00 H new ATOM 0 HG23 THR A 1 -1.661 6.016 -7.740 1.00 0.00 H new ATOM 15 N THR A 2 0.737 3.568 -3.969 1.00 0.00 N ATOM 16 CA THR A 2 1.343 3.228 -2.693 1.00 0.00 C ATOM 17 C THR A 2 2.862 3.117 -2.837 1.00 0.00 C ATOM 18 O THR A 2 3.359 2.608 -3.840 1.00 0.00 O ATOM 19 CB THR A 2 0.685 1.944 -2.184 1.00 0.00 C ATOM 20 OG1 THR A 2 -0.694 2.282 -2.069 1.00 0.00 O ATOM 21 CG2 THR A 2 1.105 1.598 -0.754 1.00 0.00 C ATOM 0 H THR A 2 1.147 3.096 -4.775 1.00 0.00 H new ATOM 0 HA THR A 2 1.175 4.011 -1.954 1.00 0.00 H new ATOM 0 HB THR A 2 0.941 1.118 -2.847 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.158 1.592 -1.551 1.00 0.00 H new ATOM 0 HG21 THR A 2 0.610 0.679 -0.442 1.00 0.00 H new ATOM 0 HG22 THR A 2 2.185 1.459 -0.716 1.00 0.00 H new ATOM 0 HG23 THR A 2 0.819 2.409 -0.085 1.00 0.00 H new ATOM 29 N CYS A 3 3.558 3.603 -1.819 1.00 0.00 N ATOM 30 CA CYS A 3 5.010 3.564 -1.819 1.00 0.00 C ATOM 31 C CYS A 3 5.461 2.416 -0.914 1.00 0.00 C ATOM 32 O CYS A 3 5.252 2.457 0.297 1.00 0.00 O ATOM 33 CB CYS A 3 5.612 4.903 -1.386 1.00 0.00 C ATOM 34 SG CYS A 3 4.597 6.369 -1.797 1.00 0.00 S ATOM 0 H CYS A 3 3.143 4.026 -0.989 1.00 0.00 H new ATOM 0 HA CYS A 3 5.371 3.389 -2.832 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.774 4.881 -0.308 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.591 5.013 -1.853 1.00 0.00 H new ATOM 39 N CYS A 4 6.071 1.418 -1.537 1.00 0.00 N ATOM 40 CA CYS A 4 6.553 0.261 -0.802 1.00 0.00 C ATOM 41 C CYS A 4 8.034 0.065 -1.132 1.00 0.00 C ATOM 42 O CYS A 4 8.484 0.424 -2.219 1.00 0.00 O ATOM 43 CB CYS A 4 5.729 -0.990 -1.114 1.00 0.00 C ATOM 44 SG CYS A 4 4.004 -0.945 -0.504 1.00 0.00 S ATOM 0 H CYS A 4 6.242 1.387 -2.542 1.00 0.00 H new ATOM 0 HA CYS A 4 6.440 0.434 0.268 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.714 -1.138 -2.194 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.230 -1.855 -0.681 1.00 0.00 H new ATOM 49 N PRO A 5 8.770 -0.518 -0.148 1.00 0.00 N ATOM 50 CA PRO A 5 10.191 -0.765 -0.322 1.00 0.00 C ATOM 51 C PRO A 5 10.430 -1.956 -1.254 1.00 0.00 C ATOM 52 O PRO A 5 11.467 -2.036 -1.910 1.00 0.00 O ATOM 53 CB PRO A 5 10.726 -0.994 1.082 1.00 0.00 C ATOM 54 CG PRO A 5 9.516 -1.326 1.940 1.00 0.00 C ATOM 55 CD PRO A 5 8.270 -0.956 1.152 1.00 0.00 C ATOM 0 HA PRO A 5 10.707 0.068 -0.799 1.00 0.00 H new ATOM 0 HB2 PRO A 5 11.450 -1.809 1.096 1.00 0.00 H new ATOM 0 HB3 PRO A 5 11.237 -0.107 1.455 1.00 0.00 H new ATOM 0 HG2 PRO A 5 9.507 -2.386 2.193 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.551 -0.774 2.879 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.598 -1.808 1.051 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.709 -0.164 1.648 1.00 0.00 H new ATOM 63 N SER A 6 9.452 -2.850 -1.282 1.00 0.00 N ATOM 64 CA SER A 6 9.543 -4.032 -2.122 1.00 0.00 C ATOM 65 C SER A 6 8.735 -3.825 -3.405 1.00 0.00 C ATOM 66 O SER A 6 9.193 -4.171 -4.493 1.00 0.00 O ATOM 67 CB SER A 6 9.050 -5.275 -1.379 1.00 0.00 C ATOM 68 OG SER A 6 9.742 -5.471 -0.149 1.00 0.00 O ATOM 0 H SER A 6 8.593 -2.779 -0.737 1.00 0.00 H new ATOM 0 HA SER A 6 10.590 -4.188 -2.381 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.982 -5.180 -1.183 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.181 -6.152 -2.013 1.00 0.00 H new ATOM 0 HG SER A 6 9.397 -6.273 0.296 1.00 0.00 H new ATOM 74 N ILE A 7 7.549 -3.261 -3.235 1.00 0.00 N ATOM 75 CA ILE A 7 6.673 -3.004 -4.366 1.00 0.00 C ATOM 76 C ILE A 7 5.887 -4.275 -4.696 1.00 0.00 C ATOM 77 O ILE A 7 4.903 -4.227 -5.432 1.00 0.00 O ATOM 78 CB ILE A 7 7.472 -2.451 -5.548 1.00 0.00 C ATOM 79 CG1 ILE A 7 6.867 -1.140 -6.053 1.00 0.00 C ATOM 80 CG2 ILE A 7 7.597 -3.493 -6.661 1.00 0.00 C ATOM 81 CD1 ILE A 7 7.174 0.012 -5.094 1.00 0.00 C ATOM 0 H ILE A 7 7.173 -2.974 -2.331 1.00 0.00 H new ATOM 0 HA ILE A 7 5.944 -2.234 -4.116 1.00 0.00 H new ATOM 0 HB ILE A 7 8.482 -2.227 -5.204 1.00 0.00 H new ATOM 0 HG12 ILE A 7 7.263 -0.910 -7.042 1.00 0.00 H new ATOM 0 HG13 ILE A 7 5.788 -1.251 -6.160 1.00 0.00 H new ATOM 0 HG21 ILE A 7 8.169 -3.074 -7.489 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.108 -4.376 -6.277 1.00 0.00 H new ATOM 0 HG23 ILE A 7 6.603 -3.772 -7.011 1.00 0.00 H new ATOM 0 HD11 ILE A 7 6.732 0.932 -5.477 1.00 0.00 H new ATOM 0 HD12 ILE A 7 6.755 -0.210 -4.112 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.254 0.136 -5.008 1.00 0.00 H new ATOM 93 N VAL A 8 6.352 -5.382 -4.135 1.00 0.00 N ATOM 94 CA VAL A 8 5.705 -6.663 -4.361 1.00 0.00 C ATOM 95 C VAL A 8 4.570 -6.842 -3.351 1.00 0.00 C ATOM 96 O VAL A 8 3.637 -7.608 -3.588 1.00 0.00 O ATOM 97 CB VAL A 8 6.739 -7.789 -4.303 1.00 0.00 C ATOM 98 CG1 VAL A 8 6.075 -9.154 -4.491 1.00 0.00 C ATOM 99 CG2 VAL A 8 7.846 -7.571 -5.336 1.00 0.00 C ATOM 0 H VAL A 8 7.169 -5.418 -3.525 1.00 0.00 H new ATOM 0 HA VAL A 8 5.263 -6.696 -5.357 1.00 0.00 H new ATOM 0 HB VAL A 8 7.196 -7.773 -3.314 1.00 0.00 H new ATOM 0 HG11 VAL A 8 6.832 -9.936 -4.445 1.00 0.00 H new ATOM 0 HG12 VAL A 8 5.341 -9.313 -3.701 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.578 -9.186 -5.460 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.568 -8.386 -5.273 1.00 0.00 H new ATOM 0 HG22 VAL A 8 7.412 -7.547 -6.335 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.349 -6.625 -5.136 1.00 0.00 H new ATOM 109 N ALA A 9 4.686 -6.121 -2.245 1.00 0.00 N ATOM 110 CA ALA A 9 3.681 -6.190 -1.197 1.00 0.00 C ATOM 111 C ALA A 9 2.371 -5.593 -1.714 1.00 0.00 C ATOM 112 O ALA A 9 1.315 -5.792 -1.114 1.00 0.00 O ATOM 113 CB ALA A 9 4.196 -5.472 0.052 1.00 0.00 C ATOM 0 H ALA A 9 5.461 -5.486 -2.052 1.00 0.00 H new ATOM 0 HA ALA A 9 3.485 -7.226 -0.920 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.443 -5.524 0.838 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.112 -5.952 0.396 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.400 -4.428 -0.187 1.00 0.00 H new ATOM 119 N ARG A 10 2.481 -4.874 -2.821 1.00 0.00 N ATOM 120 CA ARG A 10 1.317 -4.248 -3.425 1.00 0.00 C ATOM 121 C ARG A 10 0.232 -5.292 -3.696 1.00 0.00 C ATOM 122 O ARG A 10 -0.957 -4.988 -3.627 1.00 0.00 O ATOM 123 CB ARG A 10 1.685 -3.552 -4.738 1.00 0.00 C ATOM 124 CG ARG A 10 0.566 -2.614 -5.194 1.00 0.00 C ATOM 125 CD ARG A 10 0.895 -1.160 -4.848 1.00 0.00 C ATOM 126 NE ARG A 10 2.086 -0.717 -5.607 1.00 0.00 N ATOM 127 CZ ARG A 10 3.079 0.016 -5.085 1.00 0.00 C ATOM 128 NH1 ARG A 10 3.391 -0.106 -3.788 1.00 0.00 N ATOM 129 NH2 ARG A 10 3.760 0.871 -5.860 1.00 0.00 N ATOM 0 H ARG A 10 3.358 -4.711 -3.316 1.00 0.00 H new ATOM 0 HA ARG A 10 0.941 -3.503 -2.724 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.608 -2.987 -4.608 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.875 -4.299 -5.509 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.420 -2.712 -6.270 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.371 -2.902 -4.718 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.045 -0.520 -5.083 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.079 -1.065 -3.778 1.00 0.00 H new ATOM 0 HE ARG A 10 2.155 -0.986 -6.588 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.873 -0.757 -3.198 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.147 0.452 -3.391 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.523 0.964 -6.848 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.516 1.429 -5.462 1.00 0.00 H new ATOM 143 N SER A 11 0.682 -6.501 -3.998 1.00 0.00 N ATOM 144 CA SER A 11 -0.236 -7.592 -4.280 1.00 0.00 C ATOM 145 C SER A 11 -1.158 -7.822 -3.081 1.00 0.00 C ATOM 146 O SER A 11 -2.326 -8.168 -3.250 1.00 0.00 O ATOM 147 CB SER A 11 0.523 -8.876 -4.620 1.00 0.00 C ATOM 148 OG SER A 11 1.357 -9.304 -3.546 1.00 0.00 O ATOM 0 H SER A 11 1.670 -6.749 -4.054 1.00 0.00 H new ATOM 0 HA SER A 11 -0.838 -7.318 -5.146 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.189 -9.665 -4.862 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.132 -8.712 -5.509 1.00 0.00 H new ATOM 0 HG SER A 11 2.164 -8.748 -3.517 1.00 0.00 H new ATOM 154 N ASN A 12 -0.598 -7.621 -1.897 1.00 0.00 N ATOM 155 CA ASN A 12 -1.356 -7.802 -0.670 1.00 0.00 C ATOM 156 C ASN A 12 -2.189 -6.547 -0.400 1.00 0.00 C ATOM 157 O ASN A 12 -3.307 -6.637 0.105 1.00 0.00 O ATOM 158 CB ASN A 12 -0.426 -8.019 0.525 1.00 0.00 C ATOM 159 CG ASN A 12 0.556 -9.161 0.255 1.00 0.00 C ATOM 160 OD1 ASN A 12 1.712 -8.955 -0.076 1.00 0.00 O ATOM 161 ND2 ASN A 12 0.033 -10.373 0.416 1.00 0.00 N ATOM 0 H ASN A 12 0.371 -7.335 -1.761 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.994 -8.677 -0.794 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.125 -7.102 0.733 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.016 -8.244 1.413 1.00 0.00 H new ATOM 0 HD21 ASN A 12 0.608 -11.201 0.261 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.943 -10.474 0.695 1.00 0.00 H new ATOM 168 N PHE A 13 -1.612 -5.407 -0.749 1.00 0.00 N ATOM 169 CA PHE A 13 -2.287 -4.135 -0.550 1.00 0.00 C ATOM 170 C PHE A 13 -3.479 -3.994 -1.498 1.00 0.00 C ATOM 171 O PHE A 13 -4.412 -3.241 -1.220 1.00 0.00 O ATOM 172 CB PHE A 13 -1.270 -3.036 -0.861 1.00 0.00 C ATOM 173 CG PHE A 13 -1.683 -1.648 -0.366 1.00 0.00 C ATOM 174 CD1 PHE A 13 -2.469 -0.855 -1.142 1.00 0.00 C ATOM 175 CD2 PHE A 13 -1.264 -1.208 0.851 1.00 0.00 C ATOM 176 CE1 PHE A 13 -2.852 0.433 -0.683 1.00 0.00 C ATOM 177 CE2 PHE A 13 -1.647 0.080 1.310 1.00 0.00 C ATOM 178 CZ PHE A 13 -2.433 0.873 0.534 1.00 0.00 C ATOM 0 H PHE A 13 -0.685 -5.337 -1.168 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.660 -4.067 0.472 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.314 -3.302 -0.410 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.113 -2.994 -1.939 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.802 -1.205 -2.108 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.640 -1.838 1.468 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.476 1.063 -1.300 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.314 0.430 2.276 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.725 1.852 0.884 1.00 0.00 H new ATOM 188 N ASN A 14 -3.411 -4.729 -2.598 1.00 0.00 N ATOM 189 CA ASN A 14 -4.473 -4.695 -3.589 1.00 0.00 C ATOM 190 C ASN A 14 -5.765 -5.224 -2.963 1.00 0.00 C ATOM 191 O ASN A 14 -6.860 -4.887 -3.412 1.00 0.00 O ATOM 192 CB ASN A 14 -4.134 -5.578 -4.791 1.00 0.00 C ATOM 193 CG ASN A 14 -3.067 -4.922 -5.670 1.00 0.00 C ATOM 194 OD1 ASN A 14 -2.764 -3.746 -5.550 1.00 0.00 O ATOM 195 ND2 ASN A 14 -2.516 -5.745 -6.557 1.00 0.00 N ATOM 0 H ASN A 14 -2.636 -5.352 -2.825 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.591 -3.664 -3.922 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -3.779 -6.549 -4.445 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.034 -5.759 -5.379 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.793 -5.403 -7.190 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.816 -6.719 -6.604 1.00 0.00 H new ATOM 202 N VAL A 15 -5.595 -6.044 -1.937 1.00 0.00 N ATOM 203 CA VAL A 15 -6.734 -6.623 -1.245 1.00 0.00 C ATOM 204 C VAL A 15 -7.507 -5.515 -0.528 1.00 0.00 C ATOM 205 O VAL A 15 -8.726 -5.594 -0.387 1.00 0.00 O ATOM 206 CB VAL A 15 -6.265 -7.732 -0.301 1.00 0.00 C ATOM 207 CG1 VAL A 15 -7.443 -8.330 0.471 1.00 0.00 C ATOM 208 CG2 VAL A 15 -5.502 -8.816 -1.065 1.00 0.00 C ATOM 0 H VAL A 15 -4.686 -6.321 -1.568 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.417 -7.088 -1.956 1.00 0.00 H new ATOM 0 HB VAL A 15 -5.581 -7.289 0.423 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.082 -9.116 1.135 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -7.925 -7.550 1.061 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.162 -8.751 -0.232 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.180 -9.592 -0.371 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.152 -9.254 -1.822 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.629 -8.375 -1.547 1.00 0.00 H new ATOM 218 N CYS A 16 -6.766 -4.506 -0.092 1.00 0.00 N ATOM 219 CA CYS A 16 -7.366 -3.383 0.607 1.00 0.00 C ATOM 220 C CYS A 16 -8.020 -2.466 -0.429 1.00 0.00 C ATOM 221 O CYS A 16 -9.080 -1.896 -0.177 1.00 0.00 O ATOM 222 CB CYS A 16 -6.341 -2.637 1.464 1.00 0.00 C ATOM 223 SG CYS A 16 -6.147 -3.284 3.165 1.00 0.00 S ATOM 0 H CYS A 16 -5.755 -4.443 -0.210 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.125 -3.746 1.300 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.373 -2.675 0.963 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.630 -1.588 1.520 1.00 0.00 H new ATOM 228 N ARG A 17 -7.360 -2.353 -1.572 1.00 0.00 N ATOM 229 CA ARG A 17 -7.863 -1.515 -2.647 1.00 0.00 C ATOM 230 C ARG A 17 -9.166 -2.091 -3.203 1.00 0.00 C ATOM 231 O ARG A 17 -10.081 -1.346 -3.551 1.00 0.00 O ATOM 232 CB ARG A 17 -6.841 -1.397 -3.779 1.00 0.00 C ATOM 233 CG ARG A 17 -5.665 -0.510 -3.366 1.00 0.00 C ATOM 234 CD ARG A 17 -4.640 -0.397 -4.497 1.00 0.00 C ATOM 235 NE ARG A 17 -3.585 0.574 -4.128 1.00 0.00 N ATOM 236 CZ ARG A 17 -3.771 1.899 -4.068 1.00 0.00 C ATOM 237 NH1 ARG A 17 -4.900 2.440 -4.548 1.00 0.00 N ATOM 238 NH2 ARG A 17 -2.830 2.684 -3.527 1.00 0.00 N ATOM 0 H ARG A 17 -6.481 -2.828 -1.777 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.047 -0.523 -2.235 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.476 -2.388 -4.049 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.321 -0.981 -4.665 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.029 0.482 -3.100 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.188 -0.923 -2.478 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.195 -1.372 -4.695 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.133 -0.079 -5.416 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.658 0.211 -3.905 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.617 1.842 -4.959 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.042 3.449 -4.502 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.972 2.273 -3.161 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.972 3.693 -3.481 1.00 0.00 H new ATOM 252 N LEU A 18 -9.210 -3.414 -3.271 1.00 0.00 N ATOM 253 CA LEU A 18 -10.386 -4.099 -3.779 1.00 0.00 C ATOM 254 C LEU A 18 -11.458 -4.140 -2.688 1.00 0.00 C ATOM 255 O LEU A 18 -11.156 -3.963 -1.509 1.00 0.00 O ATOM 256 CB LEU A 18 -10.009 -5.478 -4.324 1.00 0.00 C ATOM 257 CG LEU A 18 -9.752 -5.557 -5.830 1.00 0.00 C ATOM 258 CD1 LEU A 18 -8.515 -4.745 -6.219 1.00 0.00 C ATOM 259 CD2 LEU A 18 -9.651 -7.012 -6.293 1.00 0.00 C ATOM 0 H LEU A 18 -8.450 -4.030 -2.982 1.00 0.00 H new ATOM 0 HA LEU A 18 -10.810 -3.554 -4.622 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.114 -5.820 -3.804 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -10.808 -6.176 -4.075 1.00 0.00 H new ATOM 0 HG LEU A 18 -10.604 -5.113 -6.345 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.355 -4.818 -7.295 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -8.664 -3.701 -5.945 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -7.643 -5.137 -5.695 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.468 -7.040 -7.367 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.829 -7.503 -5.772 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -10.584 -7.530 -6.070 1.00 0.00 H new ATOM 271 N PRO A 19 -12.721 -4.382 -3.132 1.00 0.00 N ATOM 272 CA PRO A 19 -13.839 -4.449 -2.207 1.00 0.00 C ATOM 273 C PRO A 19 -13.825 -5.764 -1.425 1.00 0.00 C ATOM 274 O PRO A 19 -14.668 -5.982 -0.555 1.00 0.00 O ATOM 275 CB PRO A 19 -15.077 -4.287 -3.074 1.00 0.00 C ATOM 276 CG PRO A 19 -14.635 -4.601 -4.495 1.00 0.00 C ATOM 277 CD PRO A 19 -13.115 -4.597 -4.521 1.00 0.00 C ATOM 0 HA PRO A 19 -13.800 -3.673 -1.443 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -15.870 -4.963 -2.753 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -15.474 -3.274 -3.003 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -15.020 -5.571 -4.809 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -15.031 -3.861 -5.190 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -12.723 -5.540 -4.902 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -12.732 -3.808 -5.168 1.00 0.00 H new ATOM 285 N GLY A 20 -12.860 -6.606 -1.762 1.00 0.00 N ATOM 286 CA GLY A 20 -12.725 -7.894 -1.102 1.00 0.00 C ATOM 287 C GLY A 20 -12.906 -7.756 0.411 1.00 0.00 C ATOM 288 O GLY A 20 -13.799 -8.370 0.992 1.00 0.00 O ATOM 0 H GLY A 20 -12.163 -6.422 -2.484 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.465 -8.589 -1.499 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.743 -8.316 -1.318 1.00 0.00 H new ATOM 292 N THR A 21 -12.044 -6.944 1.007 1.00 0.00 N ATOM 293 CA THR A 21 -12.098 -6.718 2.441 1.00 0.00 C ATOM 294 C THR A 21 -12.048 -5.219 2.746 1.00 0.00 C ATOM 295 O THR A 21 -13.074 -4.608 3.042 1.00 0.00 O ATOM 296 CB THR A 21 -10.958 -7.508 3.087 1.00 0.00 C ATOM 297 OG1 THR A 21 -9.779 -6.949 2.515 1.00 0.00 O ATOM 298 CG2 THR A 21 -10.932 -8.971 2.640 1.00 0.00 C ATOM 0 H THR A 21 -11.305 -6.435 0.522 1.00 0.00 H new ATOM 0 HA THR A 21 -13.038 -7.073 2.863 1.00 0.00 H new ATOM 0 HB THR A 21 -11.055 -7.462 4.172 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.187 -6.633 3.229 1.00 0.00 H new ATOM 0 HG21 THR A 21 -10.104 -9.486 3.128 1.00 0.00 H new ATOM 0 HG22 THR A 21 -11.871 -9.452 2.914 1.00 0.00 H new ATOM 0 HG23 THR A 21 -10.802 -9.019 1.559 1.00 0.00 H new ATOM 306 N SER A 22 -10.845 -4.671 2.665 1.00 0.00 N ATOM 307 CA SER A 22 -10.648 -3.256 2.929 1.00 0.00 C ATOM 308 C SER A 22 -11.087 -2.924 4.356 1.00 0.00 C ATOM 309 O SER A 22 -11.412 -1.776 4.658 1.00 0.00 O ATOM 310 CB SER A 22 -11.416 -2.396 1.923 1.00 0.00 C ATOM 311 OG SER A 22 -12.750 -2.136 2.352 1.00 0.00 O ATOM 0 H SER A 22 -9.996 -5.181 2.420 1.00 0.00 H new ATOM 0 HA SER A 22 -9.587 -3.032 2.821 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.891 -1.452 1.778 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.438 -2.900 0.957 1.00 0.00 H new ATOM 0 HG SER A 22 -13.189 -2.981 2.584 1.00 0.00 H new ATOM 317 N GLU A 23 -11.083 -3.948 5.196 1.00 0.00 N ATOM 318 CA GLU A 23 -11.477 -3.780 6.584 1.00 0.00 C ATOM 319 C GLU A 23 -10.261 -3.426 7.442 1.00 0.00 C ATOM 320 O GLU A 23 -10.258 -2.406 8.131 1.00 0.00 O ATOM 321 CB GLU A 23 -12.174 -5.035 7.113 1.00 0.00 C ATOM 322 CG GLU A 23 -13.542 -5.222 6.453 1.00 0.00 C ATOM 323 CD GLU A 23 -14.235 -6.482 6.975 1.00 0.00 C ATOM 324 OE1 GLU A 23 -13.678 -7.187 7.829 1.00 0.00 O ATOM 325 OE2 GLU A 23 -15.395 -6.718 6.463 1.00 0.00 O ATOM 0 H GLU A 23 -10.813 -4.898 4.942 1.00 0.00 H new ATOM 0 HA GLU A 23 -12.190 -2.957 6.641 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -11.551 -5.909 6.922 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -12.295 -4.960 8.194 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -14.167 -4.351 6.650 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -13.422 -5.290 5.372 1.00 0.00 H new ATOM 333 N ALA A 24 -9.257 -4.287 7.372 1.00 0.00 N ATOM 334 CA ALA A 24 -8.037 -4.078 8.134 1.00 0.00 C ATOM 335 C ALA A 24 -7.063 -3.235 7.308 1.00 0.00 C ATOM 336 O ALA A 24 -7.268 -3.038 6.111 1.00 0.00 O ATOM 337 CB ALA A 24 -7.445 -5.431 8.531 1.00 0.00 C ATOM 0 H ALA A 24 -9.263 -5.131 6.799 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.248 -3.532 9.054 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.530 -5.274 9.102 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.164 -5.978 9.140 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.218 -6.006 7.633 1.00 0.00 H new ATOM 343 N ILE A 25 -6.025 -2.760 7.979 1.00 0.00 N ATOM 344 CA ILE A 25 -5.019 -1.943 7.323 1.00 0.00 C ATOM 345 C ILE A 25 -3.939 -2.850 6.729 1.00 0.00 C ATOM 346 O ILE A 25 -3.325 -3.640 7.444 1.00 0.00 O ATOM 347 CB ILE A 25 -4.473 -0.887 8.286 1.00 0.00 C ATOM 348 CG1 ILE A 25 -5.611 -0.112 8.953 1.00 0.00 C ATOM 349 CG2 ILE A 25 -3.484 0.042 7.579 1.00 0.00 C ATOM 350 CD1 ILE A 25 -5.069 0.888 9.975 1.00 0.00 C ATOM 0 H ILE A 25 -5.859 -2.925 8.972 1.00 0.00 H new ATOM 0 HA ILE A 25 -5.461 -1.388 6.496 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.925 -1.398 9.077 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.190 0.415 8.195 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.290 -0.808 9.445 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -3.111 0.783 8.286 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.649 -0.542 7.192 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.986 0.548 6.754 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.899 1.425 10.434 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.511 0.355 10.745 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.410 1.598 9.475 1.00 0.00 H new ATOM 362 N CYS A 26 -3.742 -2.706 5.426 1.00 0.00 N ATOM 363 CA CYS A 26 -2.747 -3.503 4.728 1.00 0.00 C ATOM 364 C CYS A 26 -1.399 -2.788 4.833 1.00 0.00 C ATOM 365 O CYS A 26 -0.349 -3.430 4.827 1.00 0.00 O ATOM 366 CB CYS A 26 -3.146 -3.758 3.273 1.00 0.00 C ATOM 367 SG CYS A 26 -4.708 -4.686 3.057 1.00 0.00 S ATOM 0 H CYS A 26 -4.254 -2.050 4.836 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.673 -4.486 5.193 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.236 -2.799 2.762 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.343 -4.307 2.782 1.00 0.00 H new ATOM 372 N ALA A 27 -1.470 -1.469 4.928 1.00 0.00 N ATOM 373 CA ALA A 27 -0.268 -0.660 5.034 1.00 0.00 C ATOM 374 C ALA A 27 0.592 -1.181 6.188 1.00 0.00 C ATOM 375 O ALA A 27 1.813 -1.039 6.170 1.00 0.00 O ATOM 376 CB ALA A 27 -0.655 0.810 5.213 1.00 0.00 C ATOM 0 H ALA A 27 -2.342 -0.940 4.934 1.00 0.00 H new ATOM 0 HA ALA A 27 0.324 -0.732 4.122 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.247 1.417 5.293 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.239 1.140 4.354 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.249 0.922 6.120 1.00 0.00 H new ATOM 382 N THR A 28 -0.081 -1.773 7.164 1.00 0.00 N ATOM 383 CA THR A 28 0.607 -2.316 8.323 1.00 0.00 C ATOM 384 C THR A 28 1.204 -3.686 7.996 1.00 0.00 C ATOM 385 O THR A 28 2.357 -3.960 8.326 1.00 0.00 O ATOM 386 CB THR A 28 -0.385 -2.348 9.488 1.00 0.00 C ATOM 387 OG1 THR A 28 -1.661 -2.397 8.857 1.00 0.00 O ATOM 388 CG2 THR A 28 -0.408 -1.035 10.273 1.00 0.00 C ATOM 0 H THR A 28 -1.094 -1.888 7.176 1.00 0.00 H new ATOM 0 HA THR A 28 1.451 -1.690 8.612 1.00 0.00 H new ATOM 0 HB THR A 28 -0.130 -3.168 10.159 1.00 0.00 H new ATOM 0 HG1 THR A 28 -1.765 -3.255 8.396 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.128 -1.111 11.088 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.583 -0.838 10.681 1.00 0.00 H new ATOM 0 HG23 THR A 28 -0.696 -0.219 9.610 1.00 0.00 H new ATOM 396 N TYR A 29 0.392 -4.511 7.351 1.00 0.00 N ATOM 397 CA TYR A 29 0.826 -5.846 6.976 1.00 0.00 C ATOM 398 C TYR A 29 1.961 -5.786 5.951 1.00 0.00 C ATOM 399 O TYR A 29 2.766 -6.711 5.857 1.00 0.00 O ATOM 400 CB TYR A 29 -0.389 -6.519 6.334 1.00 0.00 C ATOM 401 CG TYR A 29 -1.357 -7.146 7.340 1.00 0.00 C ATOM 402 CD1 TYR A 29 -0.897 -8.073 8.254 1.00 0.00 C ATOM 403 CD2 TYR A 29 -2.689 -6.785 7.334 1.00 0.00 C ATOM 404 CE1 TYR A 29 -1.808 -8.662 9.201 1.00 0.00 C ATOM 405 CE2 TYR A 29 -3.599 -7.375 8.281 1.00 0.00 C ATOM 406 CZ TYR A 29 -3.114 -8.285 9.168 1.00 0.00 C ATOM 407 OH TYR A 29 -3.974 -8.842 10.062 1.00 0.00 O ATOM 0 H TYR A 29 -0.564 -4.281 7.079 1.00 0.00 H new ATOM 0 HA TYR A 29 1.194 -6.389 7.847 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.927 -5.782 5.738 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.043 -7.292 5.648 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.145 -8.356 8.259 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.049 -6.060 6.619 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.461 -9.388 9.922 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.644 -7.101 8.287 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.873 -8.478 9.922 1.00 0.00 H new ATOM 417 N THR A 30 1.988 -4.688 5.210 1.00 0.00 N ATOM 418 CA THR A 30 3.011 -4.496 4.196 1.00 0.00 C ATOM 419 C THR A 30 4.117 -3.579 4.722 1.00 0.00 C ATOM 420 O THR A 30 5.242 -3.610 4.226 1.00 0.00 O ATOM 421 CB THR A 30 2.330 -3.964 2.933 1.00 0.00 C ATOM 422 OG1 THR A 30 1.646 -2.794 3.373 1.00 0.00 O ATOM 423 CG2 THR A 30 1.213 -4.885 2.438 1.00 0.00 C ATOM 0 H THR A 30 1.319 -3.923 5.291 1.00 0.00 H new ATOM 0 HA THR A 30 3.503 -5.436 3.946 1.00 0.00 H new ATOM 0 HB THR A 30 3.073 -3.839 2.146 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.720 -3.022 3.599 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.763 -4.461 1.540 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.626 -5.867 2.208 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.453 -4.984 3.213 1.00 0.00 H new ATOM 431 N GLY A 31 3.759 -2.784 5.720 1.00 0.00 N ATOM 432 CA GLY A 31 4.707 -1.861 6.318 1.00 0.00 C ATOM 433 C GLY A 31 4.869 -0.606 5.457 1.00 0.00 C ATOM 434 O GLY A 31 5.801 0.171 5.656 1.00 0.00 O ATOM 0 H GLY A 31 2.825 -2.761 6.129 1.00 0.00 H new ATOM 0 HA2 GLY A 31 4.367 -1.581 7.315 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.673 -2.352 6.436 1.00 0.00 H new ATOM 438 N CYS A 32 3.947 -0.449 4.518 1.00 0.00 N ATOM 439 CA CYS A 32 3.976 0.697 3.626 1.00 0.00 C ATOM 440 C CYS A 32 3.162 1.824 4.265 1.00 0.00 C ATOM 441 O CYS A 32 2.702 1.697 5.399 1.00 0.00 O ATOM 442 CB CYS A 32 3.460 0.341 2.231 1.00 0.00 C ATOM 443 SG CYS A 32 4.200 -1.164 1.499 1.00 0.00 S ATOM 0 H CYS A 32 3.176 -1.096 4.356 1.00 0.00 H new ATOM 0 HA CYS A 32 5.006 1.027 3.488 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.379 0.209 2.282 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.648 1.182 1.564 1.00 0.00 H new ATOM 448 N ILE A 33 3.009 2.902 3.510 1.00 0.00 N ATOM 449 CA ILE A 33 2.259 4.051 3.988 1.00 0.00 C ATOM 450 C ILE A 33 1.187 4.419 2.960 1.00 0.00 C ATOM 451 O ILE A 33 1.249 3.984 1.812 1.00 0.00 O ATOM 452 CB ILE A 33 3.205 5.204 4.330 1.00 0.00 C ATOM 453 CG1 ILE A 33 4.049 5.599 3.117 1.00 0.00 C ATOM 454 CG2 ILE A 33 4.070 4.862 5.544 1.00 0.00 C ATOM 455 CD1 ILE A 33 5.403 4.887 3.137 1.00 0.00 C ATOM 0 H ILE A 33 3.392 3.004 2.570 1.00 0.00 H new ATOM 0 HA ILE A 33 1.741 3.808 4.916 1.00 0.00 H new ATOM 0 HB ILE A 33 2.603 6.072 4.599 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.515 5.348 2.200 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.201 6.678 3.111 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.733 5.698 5.766 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.429 4.669 6.404 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.665 3.975 5.328 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.984 5.185 2.264 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.944 5.160 4.043 1.00 0.00 H new ATOM 0 HD13 ILE A 33 5.247 3.808 3.118 1.00 0.00 H new ATOM 467 N ILE A 34 0.230 5.216 3.411 1.00 0.00 N ATOM 468 CA ILE A 34 -0.854 5.647 2.545 1.00 0.00 C ATOM 469 C ILE A 34 -0.568 7.064 2.043 1.00 0.00 C ATOM 470 O ILE A 34 -0.161 7.930 2.817 1.00 0.00 O ATOM 471 CB ILE A 34 -2.200 5.508 3.260 1.00 0.00 C ATOM 472 CG1 ILE A 34 -2.414 4.075 3.752 1.00 0.00 C ATOM 473 CG2 ILE A 34 -3.347 5.985 2.367 1.00 0.00 C ATOM 474 CD1 ILE A 34 -3.648 3.983 4.651 1.00 0.00 C ATOM 0 H ILE A 34 0.183 5.575 4.365 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.918 5.004 1.667 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.188 6.152 4.139 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.531 3.407 2.898 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.534 3.740 4.301 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.292 5.875 2.899 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.195 7.033 2.109 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.372 5.387 1.456 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.777 2.954 4.987 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.517 4.633 5.516 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.530 4.296 4.092 1.00 0.00 H new ATOM 486 N ILE A 35 -0.792 7.257 0.752 1.00 0.00 N ATOM 487 CA ILE A 35 -0.563 8.554 0.138 1.00 0.00 C ATOM 488 C ILE A 35 -1.832 8.999 -0.592 1.00 0.00 C ATOM 489 O ILE A 35 -2.707 8.183 -0.878 1.00 0.00 O ATOM 490 CB ILE A 35 0.678 8.513 -0.755 1.00 0.00 C ATOM 491 CG1 ILE A 35 0.310 8.123 -2.188 1.00 0.00 C ATOM 492 CG2 ILE A 35 1.747 7.590 -0.166 1.00 0.00 C ATOM 493 CD1 ILE A 35 1.564 7.879 -3.029 1.00 0.00 C ATOM 0 H ILE A 35 -1.130 6.537 0.114 1.00 0.00 H new ATOM 0 HA ILE A 35 -0.353 9.304 0.900 1.00 0.00 H new ATOM 0 HB ILE A 35 1.104 9.516 -0.794 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.306 7.224 -2.177 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.288 8.913 -2.642 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.619 7.579 -0.820 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.038 7.953 0.820 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.347 6.580 -0.077 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.274 7.603 -4.043 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.165 8.788 -3.058 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.148 7.072 -2.586 1.00 0.00 H new ATOM 505 N PRO A 36 -1.894 10.327 -0.881 1.00 0.00 N ATOM 506 CA PRO A 36 -3.041 10.890 -1.572 1.00 0.00 C ATOM 507 C PRO A 36 -3.014 10.533 -3.060 1.00 0.00 C ATOM 508 O PRO A 36 -3.982 9.989 -3.589 1.00 0.00 O ATOM 509 CB PRO A 36 -2.957 12.386 -1.319 1.00 0.00 C ATOM 510 CG PRO A 36 -1.523 12.657 -0.893 1.00 0.00 C ATOM 511 CD PRO A 36 -0.877 11.323 -0.557 1.00 0.00 C ATOM 0 HA PRO A 36 -3.988 10.491 -1.210 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -3.211 12.949 -2.217 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -3.659 12.691 -0.543 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -0.975 13.156 -1.692 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.500 13.321 -0.029 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.031 11.165 -1.139 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -0.595 11.273 0.495 1.00 0.00 H new ATOM 519 N GLY A 37 -1.894 10.852 -3.692 1.00 0.00 N ATOM 520 CA GLY A 37 -1.728 10.572 -5.108 1.00 0.00 C ATOM 521 C GLY A 37 -0.501 11.293 -5.670 1.00 0.00 C ATOM 522 O GLY A 37 -0.345 12.498 -5.480 1.00 0.00 O ATOM 0 H GLY A 37 -1.093 11.302 -3.249 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.624 9.498 -5.260 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.619 10.886 -5.651 1.00 0.00 H new ATOM 526 N ALA A 38 0.337 10.525 -6.351 1.00 0.00 N ATOM 527 CA ALA A 38 1.545 11.076 -6.941 1.00 0.00 C ATOM 528 C ALA A 38 2.286 11.908 -5.893 1.00 0.00 C ATOM 529 O ALA A 38 2.851 12.953 -6.211 1.00 0.00 O ATOM 530 CB ALA A 38 1.180 11.892 -8.182 1.00 0.00 C ATOM 0 H ALA A 38 0.203 9.526 -6.507 1.00 0.00 H new ATOM 0 HA ALA A 38 2.215 10.278 -7.261 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.086 12.306 -8.625 1.00 0.00 H new ATOM 0 HB2 ALA A 38 0.683 11.248 -8.907 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.511 12.705 -7.899 1.00 0.00 H new ATOM 536 N THR A 39 2.260 11.413 -4.664 1.00 0.00 N ATOM 537 CA THR A 39 2.923 12.098 -3.568 1.00 0.00 C ATOM 538 C THR A 39 3.613 11.088 -2.648 1.00 0.00 C ATOM 539 O THR A 39 3.122 10.799 -1.558 1.00 0.00 O ATOM 540 CB THR A 39 1.882 12.960 -2.851 1.00 0.00 C ATOM 541 OG1 THR A 39 1.479 13.908 -3.835 1.00 0.00 O ATOM 542 CG2 THR A 39 2.495 13.814 -1.739 1.00 0.00 C ATOM 0 H THR A 39 1.790 10.546 -4.403 1.00 0.00 H new ATOM 0 HA THR A 39 3.714 12.753 -3.932 1.00 0.00 H new ATOM 0 HB THR A 39 1.107 12.319 -2.431 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.782 13.515 -4.401 1.00 0.00 H new ATOM 0 HG21 THR A 39 1.714 14.406 -1.263 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.962 13.166 -0.998 1.00 0.00 H new ATOM 0 HG23 THR A 39 3.247 14.479 -2.164 1.00 0.00 H new ATOM 550 N CYS A 40 4.742 10.580 -3.121 1.00 0.00 N ATOM 551 CA CYS A 40 5.505 9.609 -2.355 1.00 0.00 C ATOM 552 C CYS A 40 6.551 10.362 -1.532 1.00 0.00 C ATOM 553 O CYS A 40 7.408 11.048 -2.089 1.00 0.00 O ATOM 554 CB CYS A 40 6.142 8.551 -3.258 1.00 0.00 C ATOM 555 SG CYS A 40 5.103 7.075 -3.562 1.00 0.00 S ATOM 0 H CYS A 40 5.147 10.823 -4.025 1.00 0.00 H new ATOM 0 HA CYS A 40 4.839 9.066 -1.684 1.00 0.00 H new ATOM 0 HB2 CYS A 40 6.385 9.010 -4.216 1.00 0.00 H new ATOM 0 HB3 CYS A 40 7.083 8.230 -2.810 1.00 0.00 H new ATOM 560 N PRO A 41 6.446 10.205 -0.186 1.00 0.00 N ATOM 561 CA PRO A 41 7.373 10.862 0.720 1.00 0.00 C ATOM 562 C PRO A 41 8.735 10.165 0.711 1.00 0.00 C ATOM 563 O PRO A 41 8.915 9.156 0.030 1.00 0.00 O ATOM 564 CB PRO A 41 6.693 10.819 2.079 1.00 0.00 C ATOM 565 CG PRO A 41 5.630 9.738 1.979 1.00 0.00 C ATOM 566 CD PRO A 41 5.444 9.401 0.508 1.00 0.00 C ATOM 0 HA PRO A 41 7.587 11.890 0.429 1.00 0.00 H new ATOM 0 HB2 PRO A 41 7.410 10.590 2.867 1.00 0.00 H new ATOM 0 HB3 PRO A 41 6.248 11.783 2.324 1.00 0.00 H new ATOM 0 HG2 PRO A 41 5.932 8.853 2.538 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.692 10.084 2.413 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.593 8.337 0.324 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.437 9.645 0.170 1.00 0.00 H new ATOM 574 N GLY A 42 9.659 10.731 1.473 1.00 0.00 N ATOM 575 CA GLY A 42 10.999 10.177 1.562 1.00 0.00 C ATOM 576 C GLY A 42 11.041 8.998 2.536 1.00 0.00 C ATOM 577 O GLY A 42 11.829 8.997 3.481 1.00 0.00 O ATOM 0 H GLY A 42 9.506 11.568 2.035 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.328 9.850 0.575 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.695 10.949 1.890 1.00 0.00 H new ATOM 581 N ASP A 43 10.185 8.022 2.272 1.00 0.00 N ATOM 582 CA ASP A 43 10.115 6.840 3.113 1.00 0.00 C ATOM 583 C ASP A 43 10.663 5.637 2.343 1.00 0.00 C ATOM 584 O ASP A 43 11.591 4.972 2.802 1.00 0.00 O ATOM 585 CB ASP A 43 8.669 6.529 3.507 1.00 0.00 C ATOM 586 CG ASP A 43 8.133 7.338 4.690 1.00 0.00 C ATOM 587 OD1 ASP A 43 7.706 6.774 5.708 1.00 0.00 O ATOM 588 OD2 ASP A 43 8.165 8.618 4.534 1.00 0.00 O ATOM 0 H ASP A 43 9.534 8.026 1.487 1.00 0.00 H new ATOM 0 HA ASP A 43 10.701 7.031 4.012 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.027 6.706 2.644 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.594 5.469 3.748 1.00 0.00 H new ATOM 594 N TYR A 44 10.067 5.394 1.185 1.00 0.00 N ATOM 595 CA TYR A 44 10.485 4.284 0.346 1.00 0.00 C ATOM 596 C TYR A 44 10.509 4.689 -1.129 1.00 0.00 C ATOM 597 O TYR A 44 11.509 4.486 -1.816 1.00 0.00 O ATOM 598 CB TYR A 44 9.436 3.188 0.545 1.00 0.00 C ATOM 599 CG TYR A 44 9.334 2.677 1.983 1.00 0.00 C ATOM 600 CD1 TYR A 44 10.467 2.249 2.645 1.00 0.00 C ATOM 601 CD2 TYR A 44 8.109 2.643 2.619 1.00 0.00 C ATOM 602 CE1 TYR A 44 10.371 1.768 3.999 1.00 0.00 C ATOM 603 CE2 TYR A 44 8.013 2.162 3.972 1.00 0.00 C ATOM 604 CZ TYR A 44 9.149 1.748 4.596 1.00 0.00 C ATOM 605 OH TYR A 44 9.058 1.294 5.875 1.00 0.00 O ATOM 0 H TYR A 44 9.298 5.947 0.808 1.00 0.00 H new ATOM 0 HA TYR A 44 11.489 3.956 0.615 1.00 0.00 H new ATOM 0 HB2 TYR A 44 8.463 3.571 0.237 1.00 0.00 H new ATOM 0 HB3 TYR A 44 9.672 2.350 -0.111 1.00 0.00 H new ATOM 0 HD1 TYR A 44 11.425 2.275 2.148 1.00 0.00 H new ATOM 0 HD2 TYR A 44 7.222 2.978 2.101 1.00 0.00 H new ATOM 0 HE1 TYR A 44 11.250 1.431 4.529 1.00 0.00 H new ATOM 0 HE2 TYR A 44 7.061 2.130 4.481 1.00 0.00 H new ATOM 0 HH TYR A 44 8.125 1.338 6.172 1.00 0.00 H new ATOM 615 N ALA A 45 9.396 5.256 -1.572 1.00 0.00 N ATOM 616 CA ALA A 45 9.277 5.691 -2.953 1.00 0.00 C ATOM 617 C ALA A 45 9.074 4.471 -3.853 1.00 0.00 C ATOM 618 O ALA A 45 8.022 4.319 -4.472 1.00 0.00 O ATOM 619 CB ALA A 45 10.515 6.502 -3.341 1.00 0.00 C ATOM 0 H ALA A 45 8.569 5.424 -0.999 1.00 0.00 H new ATOM 0 HA ALA A 45 8.410 6.339 -3.077 1.00 0.00 H new ATOM 0 HB1 ALA A 45 10.426 6.829 -4.377 1.00 0.00 H new ATOM 0 HB2 ALA A 45 10.597 7.374 -2.692 1.00 0.00 H new ATOM 0 HB3 ALA A 45 11.405 5.882 -3.231 1.00 0.00 H new ATOM 625 N ASN A 46 10.098 3.631 -3.897 1.00 0.00 N ATOM 626 CA ASN A 46 10.045 2.429 -4.711 1.00 0.00 C ATOM 627 C ASN A 46 10.694 1.272 -3.947 1.00 0.00 C ATOM 628 O ASN A 46 10.786 0.158 -4.461 1.00 0.00 O ATOM 629 CB ASN A 46 10.810 2.617 -6.022 1.00 0.00 C ATOM 630 CG ASN A 46 10.221 3.768 -6.840 1.00 0.00 C ATOM 631 OD1 ASN A 46 10.700 4.889 -6.817 1.00 0.00 O ATOM 632 ND2 ASN A 46 9.157 3.429 -7.562 1.00 0.00 N ATOM 0 H ASN A 46 10.969 3.759 -3.382 1.00 0.00 H new ATOM 0 HA ASN A 46 8.999 2.217 -4.931 1.00 0.00 H new ATOM 0 HB2 ASN A 46 11.860 2.818 -5.809 1.00 0.00 H new ATOM 0 HB3 ASN A 46 10.773 1.696 -6.604 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.691 4.127 -8.142 1.00 0.00 H new ATOM 0 HD22 ASN A 46 8.807 2.471 -7.536 1.00 0.00 H new TER 639 ASN A 46