USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=13 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+ 160:sc= 1.26 (180deg=1.09) USER MOD Single : A 1 THR OG1 : rot -140:sc= -3.24! USER MOD Single : A 2 THR OG1 : rot 124:sc= 0.835 USER MOD Single : A 6 SER OG : rot 180:sc= 0.235 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN :FLIP amide:sc= -1.04 F(o=-1.8,f=-1) USER MOD Single : A 14 ASN : amide:sc= -0.714 K(o=-0.71,f=-1.3!) USER MOD Single : A 21 THR OG1 : rot 112:sc= 0.715 USER MOD Single : A 28 THR OG1 : rot 69:sc= 1.02 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -74:sc= 1 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.136 USER MOD Single : A 44 TYR OH : rot -151:sc= 1.04 USER MOD Single : A 46 ASN :FLIP amide:sc= -1.75 F(o=-2.5!,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.293 -1.608 6.109 1.00 0.00 N ATOM 2 CA THR A 1 -5.849 -1.873 6.114 1.00 0.00 C ATOM 3 C THR A 1 -5.336 -1.965 4.686 1.00 0.00 C ATOM 4 O THR A 1 -5.971 -2.581 3.825 1.00 0.00 O ATOM 5 CB THR A 1 -5.550 -3.169 6.873 1.00 0.00 C ATOM 6 OG1 THR A 1 -6.071 -3.069 8.204 1.00 0.00 O ATOM 7 CG2 THR A 1 -4.058 -3.444 6.926 1.00 0.00 C ATOM 0 H1 THR A 1 -7.698 -1.876 7.029 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.460 -0.596 5.939 1.00 0.00 H new ATOM 0 H3 THR A 1 -7.745 -2.165 5.356 1.00 0.00 H new ATOM 0 HA THR A 1 -5.340 -1.052 6.619 1.00 0.00 H new ATOM 0 HB THR A 1 -6.027 -3.996 6.346 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.438 -3.472 8.834 1.00 0.00 H new ATOM 0 HG21 THR A 1 -3.878 -4.371 7.471 1.00 0.00 H new ATOM 0 HG22 THR A 1 -3.669 -3.538 5.912 1.00 0.00 H new ATOM 0 HG23 THR A 1 -3.554 -2.621 7.433 1.00 0.00 H new ATOM 17 N THR A 2 -4.208 -1.332 4.437 1.00 0.00 N ATOM 18 CA THR A 2 -3.652 -1.259 3.102 1.00 0.00 C ATOM 19 C THR A 2 -2.331 -2.022 3.028 1.00 0.00 C ATOM 20 O THR A 2 -1.405 -1.766 3.798 1.00 0.00 O ATOM 21 CB THR A 2 -3.442 0.207 2.698 1.00 0.00 C ATOM 22 OG1 THR A 2 -4.667 0.932 2.887 1.00 0.00 O ATOM 23 CG2 THR A 2 -2.998 0.323 1.251 1.00 0.00 C ATOM 0 H THR A 2 -3.654 -0.857 5.149 1.00 0.00 H new ATOM 0 HA THR A 2 -4.355 -1.720 2.408 1.00 0.00 H new ATOM 0 HB THR A 2 -2.657 0.628 3.327 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.508 1.694 3.482 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.858 1.374 0.996 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.058 -0.212 1.115 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.759 -0.110 0.601 1.00 0.00 H new ATOM 31 N CYS A 3 -2.251 -2.962 2.101 1.00 0.00 N ATOM 32 CA CYS A 3 -1.084 -3.826 1.994 1.00 0.00 C ATOM 33 C CYS A 3 -0.590 -3.895 0.555 1.00 0.00 C ATOM 34 O CYS A 3 -1.362 -4.159 -0.367 1.00 0.00 O ATOM 35 CB CYS A 3 -1.406 -5.222 2.531 1.00 0.00 C ATOM 36 SG CYS A 3 -1.911 -5.228 4.284 1.00 0.00 S ATOM 0 H CYS A 3 -2.979 -3.147 1.411 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.283 -3.402 2.600 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.203 -5.659 1.930 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.530 -5.860 2.411 1.00 0.00 H new ATOM 41 N CYS A 4 0.696 -3.650 0.367 1.00 0.00 N ATOM 42 CA CYS A 4 1.255 -3.527 -0.966 1.00 0.00 C ATOM 43 C CYS A 4 2.227 -4.663 -1.241 1.00 0.00 C ATOM 44 O CYS A 4 2.804 -5.223 -0.309 1.00 0.00 O ATOM 45 CB CYS A 4 1.981 -2.185 -1.091 1.00 0.00 C ATOM 46 SG CYS A 4 1.081 -0.777 -0.359 1.00 0.00 S ATOM 0 H CYS A 4 1.372 -3.533 1.122 1.00 0.00 H new ATOM 0 HA CYS A 4 0.446 -3.576 -1.695 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.957 -2.267 -0.612 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.160 -1.978 -2.146 1.00 0.00 H new ATOM 51 N PRO A 5 2.405 -5.038 -2.517 1.00 0.00 N ATOM 52 CA PRO A 5 3.418 -6.004 -2.920 1.00 0.00 C ATOM 53 C PRO A 5 4.787 -5.356 -3.047 1.00 0.00 C ATOM 54 O PRO A 5 4.882 -4.134 -3.152 1.00 0.00 O ATOM 55 CB PRO A 5 2.947 -6.495 -4.294 1.00 0.00 C ATOM 56 CG PRO A 5 1.674 -5.766 -4.587 1.00 0.00 C ATOM 57 CD PRO A 5 1.636 -4.573 -3.672 1.00 0.00 C ATOM 0 HA PRO A 5 3.524 -6.805 -2.188 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.697 -6.290 -5.058 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.785 -7.573 -4.287 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.639 -5.454 -5.631 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.812 -6.411 -4.418 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.086 -3.694 -4.132 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.616 -4.303 -3.399 1.00 0.00 H new ATOM 65 N SER A 6 5.819 -6.193 -3.101 1.00 0.00 N ATOM 66 CA SER A 6 7.207 -5.757 -3.144 1.00 0.00 C ATOM 67 C SER A 6 7.581 -4.824 -1.980 1.00 0.00 C ATOM 68 O SER A 6 7.002 -3.753 -1.794 1.00 0.00 O ATOM 69 CB SER A 6 7.464 -5.096 -4.486 1.00 0.00 C ATOM 70 OG SER A 6 8.685 -4.368 -4.496 1.00 0.00 O ATOM 0 H SER A 6 5.711 -7.207 -3.116 1.00 0.00 H new ATOM 0 HA SER A 6 7.845 -6.633 -3.029 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.489 -5.857 -5.266 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.639 -4.424 -4.723 1.00 0.00 H new ATOM 0 HG SER A 6 8.815 -3.959 -5.377 1.00 0.00 H new ATOM 76 N ILE A 7 8.582 -5.232 -1.207 1.00 0.00 N ATOM 77 CA ILE A 7 9.075 -4.418 -0.101 1.00 0.00 C ATOM 78 C ILE A 7 9.575 -3.068 -0.615 1.00 0.00 C ATOM 79 O ILE A 7 9.489 -2.050 0.074 1.00 0.00 O ATOM 80 CB ILE A 7 10.211 -5.136 0.660 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.743 -6.528 1.083 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.656 -4.321 1.873 1.00 0.00 C ATOM 83 CD1 ILE A 7 10.802 -7.340 1.792 1.00 0.00 C ATOM 0 H ILE A 7 9.068 -6.121 -1.326 1.00 0.00 H new ATOM 0 HA ILE A 7 8.245 -4.258 0.588 1.00 0.00 H new ATOM 0 HB ILE A 7 11.071 -5.236 -0.002 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.878 -6.426 1.738 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.412 -7.073 0.199 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.457 -4.848 2.392 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.017 -3.346 1.544 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.812 -4.186 2.550 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.394 -8.315 2.060 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.659 -7.474 1.133 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.117 -6.817 2.695 1.00 0.00 H new ATOM 95 N VAL A 8 10.080 -3.067 -1.844 1.00 0.00 N ATOM 96 CA VAL A 8 10.568 -1.848 -2.476 1.00 0.00 C ATOM 97 C VAL A 8 9.410 -0.923 -2.837 1.00 0.00 C ATOM 98 O VAL A 8 9.471 0.289 -2.612 1.00 0.00 O ATOM 99 CB VAL A 8 11.382 -2.159 -3.745 1.00 0.00 C ATOM 100 CG1 VAL A 8 11.914 -0.878 -4.366 1.00 0.00 C ATOM 101 CG2 VAL A 8 12.518 -3.116 -3.421 1.00 0.00 C ATOM 0 H VAL A 8 10.162 -3.902 -2.424 1.00 0.00 H new ATOM 0 HA VAL A 8 11.218 -1.351 -1.755 1.00 0.00 H new ATOM 0 HB VAL A 8 10.726 -2.639 -4.471 1.00 0.00 H new ATOM 0 HG11 VAL A 8 12.487 -1.118 -5.262 1.00 0.00 H new ATOM 0 HG12 VAL A 8 11.080 -0.229 -4.632 1.00 0.00 H new ATOM 0 HG13 VAL A 8 12.558 -0.367 -3.650 1.00 0.00 H new ATOM 0 HG21 VAL A 8 13.085 -3.327 -4.327 1.00 0.00 H new ATOM 0 HG22 VAL A 8 13.175 -2.663 -2.679 1.00 0.00 H new ATOM 0 HG23 VAL A 8 12.109 -4.045 -3.024 1.00 0.00 H new ATOM 111 N ALA A 9 8.350 -1.504 -3.375 1.00 0.00 N ATOM 112 CA ALA A 9 7.180 -0.741 -3.770 1.00 0.00 C ATOM 113 C ALA A 9 6.487 -0.130 -2.554 1.00 0.00 C ATOM 114 O ALA A 9 6.095 1.034 -2.571 1.00 0.00 O ATOM 115 CB ALA A 9 6.229 -1.628 -4.553 1.00 0.00 C ATOM 0 H ALA A 9 8.277 -2.507 -3.548 1.00 0.00 H new ATOM 0 HA ALA A 9 7.498 0.082 -4.410 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.352 -1.051 -4.847 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.732 -2.004 -5.444 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.919 -2.467 -3.931 1.00 0.00 H new ATOM 121 N ARG A 10 6.362 -0.910 -1.488 1.00 0.00 N ATOM 122 CA ARG A 10 5.727 -0.429 -0.265 1.00 0.00 C ATOM 123 C ARG A 10 6.610 0.605 0.432 1.00 0.00 C ATOM 124 O ARG A 10 6.118 1.469 1.158 1.00 0.00 O ATOM 125 CB ARG A 10 5.409 -1.597 0.673 1.00 0.00 C ATOM 126 CG ARG A 10 4.679 -1.187 1.944 1.00 0.00 C ATOM 127 CD ARG A 10 5.621 -1.123 3.137 1.00 0.00 C ATOM 128 NE ARG A 10 6.121 -2.448 3.507 1.00 0.00 N ATOM 129 CZ ARG A 10 7.215 -2.664 4.235 1.00 0.00 C ATOM 130 NH1 ARG A 10 8.009 -1.658 4.581 1.00 0.00 N ATOM 131 NH2 ARG A 10 7.524 -3.897 4.612 1.00 0.00 N ATOM 0 H ARG A 10 6.690 -1.875 -1.444 1.00 0.00 H new ATOM 0 HA ARG A 10 4.788 0.055 -0.534 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.802 -2.326 0.136 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.339 -2.095 0.945 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.211 -0.214 1.797 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.879 -1.898 2.150 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.462 -0.470 2.902 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.102 -0.680 3.987 1.00 0.00 H new ATOM 0 HE ARG A 10 5.596 -3.261 3.185 1.00 0.00 H new ATOM 0 HH11 ARG A 10 7.784 -0.707 4.289 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.844 -1.836 5.139 1.00 0.00 H new ATOM 0 HH21 ARG A 10 6.924 -4.678 4.344 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.361 -4.065 5.170 1.00 0.00 H new ATOM 145 N SER A 11 7.909 0.515 0.196 1.00 0.00 N ATOM 146 CA SER A 11 8.852 1.468 0.754 1.00 0.00 C ATOM 147 C SER A 11 8.534 2.883 0.257 1.00 0.00 C ATOM 148 O SER A 11 8.301 3.791 1.059 1.00 0.00 O ATOM 149 CB SER A 11 10.283 1.063 0.390 1.00 0.00 C ATOM 150 OG SER A 11 11.236 1.937 0.970 1.00 0.00 O ATOM 0 H SER A 11 8.334 -0.211 -0.380 1.00 0.00 H new ATOM 0 HA SER A 11 8.763 1.465 1.840 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.470 0.044 0.728 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.398 1.066 -0.694 1.00 0.00 H new ATOM 0 HG SER A 11 12.139 1.649 0.719 1.00 0.00 H new ATOM 156 N ASN A 12 8.481 3.057 -1.067 1.00 0.00 N ATOM 157 CA ASN A 12 8.159 4.362 -1.646 1.00 0.00 C ATOM 158 C ASN A 12 6.700 4.722 -1.375 1.00 0.00 C ATOM 159 O ASN A 12 6.347 5.896 -1.315 1.00 0.00 O ATOM 160 CB ASN A 12 8.449 4.406 -3.154 1.00 0.00 C ATOM 161 CG ASN A 12 7.522 3.532 -3.982 1.00 0.00 C ATOM 162 OD1 ASN A 12 7.995 2.361 -4.376 1.00 0.00 O flip ATOM 163 ND2 ASN A 12 6.407 3.931 -4.311 1.00 0.00 N flip ATOM 0 H ASN A 12 8.655 2.320 -1.750 1.00 0.00 H new ATOM 0 HA ASN A 12 8.802 5.100 -1.166 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.367 5.436 -3.500 1.00 0.00 H new ATOM 0 HB3 ASN A 12 9.479 4.092 -3.326 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.075 4.840 -3.988 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.814 3.353 -4.907 1.00 0.00 H new ATOM 170 N PHE A 13 5.856 3.705 -1.216 1.00 0.00 N ATOM 171 CA PHE A 13 4.466 3.911 -0.818 1.00 0.00 C ATOM 172 C PHE A 13 4.389 4.647 0.521 1.00 0.00 C ATOM 173 O PHE A 13 3.642 5.614 0.666 1.00 0.00 O ATOM 174 CB PHE A 13 3.735 2.566 -0.733 1.00 0.00 C ATOM 175 CG PHE A 13 2.374 2.636 -0.101 1.00 0.00 C ATOM 176 CD1 PHE A 13 1.278 3.080 -0.822 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.189 2.243 1.216 1.00 0.00 C ATOM 178 CE1 PHE A 13 0.026 3.130 -0.242 1.00 0.00 C ATOM 179 CE2 PHE A 13 0.940 2.294 1.799 1.00 0.00 C ATOM 180 CZ PHE A 13 -0.143 2.738 1.070 1.00 0.00 C ATOM 0 H PHE A 13 6.112 2.728 -1.357 1.00 0.00 H new ATOM 0 HA PHE A 13 3.979 4.528 -1.573 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.634 2.157 -1.738 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.350 1.868 -0.165 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.404 3.390 -1.849 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.033 1.893 1.792 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.821 3.476 -0.815 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.810 1.986 2.826 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.122 2.779 1.525 1.00 0.00 H new ATOM 190 N ASN A 14 5.169 4.188 1.492 1.00 0.00 N ATOM 191 CA ASN A 14 5.205 4.821 2.809 1.00 0.00 C ATOM 192 C ASN A 14 5.808 6.216 2.718 1.00 0.00 C ATOM 193 O ASN A 14 5.272 7.172 3.273 1.00 0.00 O ATOM 194 CB ASN A 14 5.990 3.962 3.805 1.00 0.00 C ATOM 195 CG ASN A 14 5.147 2.850 4.405 1.00 0.00 C ATOM 196 OD1 ASN A 14 3.945 3.014 4.607 1.00 0.00 O ATOM 197 ND2 ASN A 14 5.759 1.705 4.667 1.00 0.00 N ATOM 0 H ASN A 14 5.785 3.381 1.395 1.00 0.00 H new ATOM 0 HA ASN A 14 4.180 4.911 3.169 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.854 3.528 3.303 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.372 4.596 4.605 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.231 0.921 5.050 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.758 1.608 4.486 1.00 0.00 H new ATOM 204 N VAL A 15 6.906 6.334 1.984 1.00 0.00 N ATOM 205 CA VAL A 15 7.556 7.623 1.779 1.00 0.00 C ATOM 206 C VAL A 15 6.615 8.588 1.058 1.00 0.00 C ATOM 207 O VAL A 15 6.684 9.803 1.240 1.00 0.00 O ATOM 208 CB VAL A 15 8.858 7.465 0.962 1.00 0.00 C ATOM 209 CG1 VAL A 15 9.518 8.807 0.704 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.826 6.529 1.669 1.00 0.00 C ATOM 0 H VAL A 15 7.367 5.552 1.519 1.00 0.00 H new ATOM 0 HA VAL A 15 7.806 8.028 2.760 1.00 0.00 H new ATOM 0 HB VAL A 15 8.590 7.031 -0.001 1.00 0.00 H new ATOM 0 HG11 VAL A 15 10.431 8.659 0.127 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.835 9.447 0.145 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.763 9.281 1.655 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.736 6.432 1.077 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.073 6.934 2.650 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.364 5.549 1.787 1.00 0.00 H new ATOM 220 N CYS A 16 5.724 8.030 0.252 1.00 0.00 N ATOM 221 CA CYS A 16 4.754 8.816 -0.498 1.00 0.00 C ATOM 222 C CYS A 16 3.781 9.539 0.435 1.00 0.00 C ATOM 223 O CYS A 16 3.415 10.683 0.187 1.00 0.00 O ATOM 224 CB CYS A 16 3.985 7.913 -1.469 1.00 0.00 C ATOM 225 SG CYS A 16 2.698 8.763 -2.439 1.00 0.00 S ATOM 0 H CYS A 16 5.652 7.024 0.099 1.00 0.00 H new ATOM 0 HA CYS A 16 5.298 9.572 -1.064 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.695 7.453 -2.156 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.521 7.105 -0.903 1.00 0.00 H new ATOM 230 N ARG A 17 3.393 8.883 1.524 1.00 0.00 N ATOM 231 CA ARG A 17 2.399 9.436 2.447 1.00 0.00 C ATOM 232 C ARG A 17 3.036 10.403 3.447 1.00 0.00 C ATOM 233 O ARG A 17 2.337 11.073 4.204 1.00 0.00 O ATOM 234 CB ARG A 17 1.696 8.295 3.189 1.00 0.00 C ATOM 235 CG ARG A 17 0.910 7.369 2.271 1.00 0.00 C ATOM 236 CD ARG A 17 0.691 6.000 2.898 1.00 0.00 C ATOM 237 NE ARG A 17 -0.324 5.992 3.954 1.00 0.00 N ATOM 238 CZ ARG A 17 -0.070 6.051 5.264 1.00 0.00 C ATOM 239 NH1 ARG A 17 1.151 6.285 5.725 1.00 0.00 N ATOM 240 NH2 ARG A 17 -1.060 5.864 6.120 1.00 0.00 N ATOM 0 H ARG A 17 3.750 7.966 1.792 1.00 0.00 H new ATOM 0 HA ARG A 17 1.669 9.998 1.864 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.440 7.711 3.731 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.020 8.717 3.932 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -0.055 7.821 2.039 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.443 7.255 1.327 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.398 5.296 2.119 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.635 5.644 3.311 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.301 5.937 3.667 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.924 6.425 5.074 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.318 6.325 6.731 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.002 5.678 5.777 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.881 5.906 7.123 1.00 0.00 H new ATOM 254 N LEU A 18 4.363 10.474 3.437 1.00 0.00 N ATOM 255 CA LEU A 18 5.106 11.344 4.352 1.00 0.00 C ATOM 256 C LEU A 18 4.799 12.841 4.116 1.00 0.00 C ATOM 257 O LEU A 18 4.463 13.552 5.062 1.00 0.00 O ATOM 258 CB LEU A 18 6.615 11.051 4.235 1.00 0.00 C ATOM 259 CG LEU A 18 7.506 11.564 5.376 1.00 0.00 C ATOM 260 CD1 LEU A 18 8.830 10.814 5.377 1.00 0.00 C ATOM 261 CD2 LEU A 18 7.762 13.059 5.250 1.00 0.00 C ATOM 0 H LEU A 18 4.953 9.937 2.802 1.00 0.00 H new ATOM 0 HA LEU A 18 4.780 11.124 5.369 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.747 9.972 4.158 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.975 11.483 3.301 1.00 0.00 H new ATOM 0 HG LEU A 18 6.984 11.387 6.316 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.457 11.183 6.189 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.645 9.749 5.517 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.338 10.972 4.426 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.396 13.390 6.073 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.261 13.264 4.303 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.813 13.595 5.284 1.00 0.00 H new ATOM 273 N PRO A 19 4.897 13.349 2.864 1.00 0.00 N ATOM 274 CA PRO A 19 4.652 14.770 2.563 1.00 0.00 C ATOM 275 C PRO A 19 3.174 15.158 2.665 1.00 0.00 C ATOM 276 O PRO A 19 2.805 16.305 2.402 1.00 0.00 O ATOM 277 CB PRO A 19 5.139 14.935 1.113 1.00 0.00 C ATOM 278 CG PRO A 19 5.865 13.674 0.783 1.00 0.00 C ATOM 279 CD PRO A 19 5.263 12.614 1.649 1.00 0.00 C ATOM 0 HA PRO A 19 5.165 15.413 3.278 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.301 15.093 0.434 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.795 15.801 1.017 1.00 0.00 H new ATOM 0 HG2 PRO A 19 5.755 13.425 -0.272 1.00 0.00 H new ATOM 0 HG3 PRO A 19 6.933 13.776 0.977 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.394 12.154 1.179 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.973 11.814 1.860 1.00 0.00 H new ATOM 287 N GLY A 20 2.334 14.207 3.056 1.00 0.00 N ATOM 288 CA GLY A 20 0.912 14.470 3.163 1.00 0.00 C ATOM 289 C GLY A 20 0.143 14.036 1.933 1.00 0.00 C ATOM 290 O GLY A 20 -0.931 14.566 1.645 1.00 0.00 O ATOM 0 H GLY A 20 2.613 13.257 3.301 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.516 13.952 4.036 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.755 15.536 3.327 1.00 0.00 H new ATOM 294 N THR A 21 0.687 13.072 1.207 1.00 0.00 N ATOM 295 CA THR A 21 0.014 12.529 0.040 1.00 0.00 C ATOM 296 C THR A 21 -0.974 11.443 0.463 1.00 0.00 C ATOM 297 O THR A 21 -0.624 10.554 1.245 1.00 0.00 O ATOM 298 CB THR A 21 1.030 11.940 -0.955 1.00 0.00 C ATOM 299 OG1 THR A 21 2.175 12.801 -1.053 1.00 0.00 O ATOM 300 CG2 THR A 21 0.410 11.771 -2.332 1.00 0.00 C ATOM 0 H THR A 21 1.594 12.650 1.407 1.00 0.00 H new ATOM 0 HA THR A 21 -0.524 13.341 -0.450 1.00 0.00 H new ATOM 0 HB THR A 21 1.334 10.961 -0.586 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.955 12.354 -0.662 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.149 11.353 -3.015 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.444 11.098 -2.266 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.080 12.741 -2.704 1.00 0.00 H new ATOM 308 N PRO A 22 -2.228 11.526 -0.020 1.00 0.00 N ATOM 309 CA PRO A 22 -3.279 10.563 0.305 1.00 0.00 C ATOM 310 C PRO A 22 -2.846 9.117 0.098 1.00 0.00 C ATOM 311 O PRO A 22 -2.205 8.770 -0.900 1.00 0.00 O ATOM 312 CB PRO A 22 -4.431 10.921 -0.643 1.00 0.00 C ATOM 313 CG PRO A 22 -3.871 11.913 -1.606 1.00 0.00 C ATOM 314 CD PRO A 22 -2.729 12.582 -0.902 1.00 0.00 C ATOM 0 HA PRO A 22 -3.551 10.625 1.359 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.799 10.036 -1.163 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.273 11.342 -0.094 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.532 11.421 -2.518 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.628 12.641 -1.899 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.965 12.921 -1.602 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.057 13.457 -0.340 1.00 0.00 H new ATOM 322 N GLU A 23 -3.231 8.282 1.045 1.00 0.00 N ATOM 323 CA GLU A 23 -2.832 6.886 1.077 1.00 0.00 C ATOM 324 C GLU A 23 -3.291 6.152 -0.178 1.00 0.00 C ATOM 325 O GLU A 23 -2.523 5.407 -0.792 1.00 0.00 O ATOM 326 CB GLU A 23 -3.443 6.239 2.314 1.00 0.00 C ATOM 327 CG GLU A 23 -3.070 4.782 2.506 1.00 0.00 C ATOM 328 CD GLU A 23 -3.540 4.260 3.845 1.00 0.00 C ATOM 329 OE1 GLU A 23 -3.088 4.796 4.875 1.00 0.00 O ATOM 330 OE2 GLU A 23 -4.356 3.318 3.869 1.00 0.00 O ATOM 0 H GLU A 23 -3.835 8.555 1.821 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.744 6.824 1.114 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.131 6.801 3.195 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.528 6.319 2.253 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.510 4.185 1.707 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.988 4.669 2.430 1.00 0.00 H new ATOM 337 N ALA A 24 -4.540 6.388 -0.565 1.00 0.00 N ATOM 338 CA ALA A 24 -5.139 5.708 -1.708 1.00 0.00 C ATOM 339 C ALA A 24 -4.435 6.082 -3.007 1.00 0.00 C ATOM 340 O ALA A 24 -4.267 5.244 -3.898 1.00 0.00 O ATOM 341 CB ALA A 24 -6.620 6.033 -1.790 1.00 0.00 C ATOM 0 H ALA A 24 -5.161 7.050 -0.100 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.020 4.634 -1.566 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.058 5.521 -2.647 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.116 5.703 -0.877 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.751 7.109 -1.905 1.00 0.00 H new ATOM 347 N LEU A 25 -4.036 7.342 -3.111 1.00 0.00 N ATOM 348 CA LEU A 25 -3.276 7.818 -4.257 1.00 0.00 C ATOM 349 C LEU A 25 -1.985 7.010 -4.387 1.00 0.00 C ATOM 350 O LEU A 25 -1.721 6.403 -5.427 1.00 0.00 O ATOM 351 CB LEU A 25 -2.974 9.316 -4.098 1.00 0.00 C ATOM 352 CG LEU A 25 -2.941 10.122 -5.400 1.00 0.00 C ATOM 353 CD1 LEU A 25 -2.708 11.596 -5.110 1.00 0.00 C ATOM 354 CD2 LEU A 25 -1.872 9.601 -6.346 1.00 0.00 C ATOM 0 H LEU A 25 -4.228 8.057 -2.410 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.862 7.683 -5.166 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.725 9.753 -3.439 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.011 9.424 -3.599 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.910 10.005 -5.885 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.688 12.152 -6.047 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.513 11.975 -4.481 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.756 11.719 -4.594 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.875 10.194 -7.260 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.895 9.676 -5.868 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.078 8.559 -6.589 1.00 0.00 H new ATOM 366 N CYS A 26 -1.207 6.977 -3.315 1.00 0.00 N ATOM 367 CA CYS A 26 0.046 6.228 -3.295 1.00 0.00 C ATOM 368 C CYS A 26 -0.192 4.730 -3.536 1.00 0.00 C ATOM 369 O CYS A 26 0.635 4.054 -4.151 1.00 0.00 O ATOM 370 CB CYS A 26 0.762 6.453 -1.962 1.00 0.00 C ATOM 371 SG CYS A 26 0.969 8.213 -1.525 1.00 0.00 S ATOM 0 H CYS A 26 -1.420 7.462 -2.443 1.00 0.00 H new ATOM 0 HA CYS A 26 0.677 6.593 -4.106 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.202 5.955 -1.171 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.743 5.981 -2.003 1.00 0.00 H new ATOM 376 N ALA A 27 -1.329 4.217 -3.065 1.00 0.00 N ATOM 377 CA ALA A 27 -1.689 2.815 -3.268 1.00 0.00 C ATOM 378 C ALA A 27 -1.937 2.526 -4.745 1.00 0.00 C ATOM 379 O ALA A 27 -1.543 1.482 -5.260 1.00 0.00 O ATOM 380 CB ALA A 27 -2.923 2.456 -2.452 1.00 0.00 C ATOM 0 H ALA A 27 -2.018 4.754 -2.539 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.854 2.201 -2.931 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.176 1.408 -2.616 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.719 2.619 -1.394 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.759 3.084 -2.761 1.00 0.00 H new ATOM 386 N THR A 28 -2.583 3.463 -5.424 1.00 0.00 N ATOM 387 CA THR A 28 -2.856 3.327 -6.850 1.00 0.00 C ATOM 388 C THR A 28 -1.554 3.371 -7.656 1.00 0.00 C ATOM 389 O THR A 28 -1.423 2.726 -8.698 1.00 0.00 O ATOM 390 CB THR A 28 -3.808 4.441 -7.330 1.00 0.00 C ATOM 391 OG1 THR A 28 -4.980 4.461 -6.504 1.00 0.00 O ATOM 392 CG2 THR A 28 -4.217 4.232 -8.780 1.00 0.00 C ATOM 0 H THR A 28 -2.929 4.329 -5.010 1.00 0.00 H new ATOM 0 HA THR A 28 -3.336 2.362 -7.011 1.00 0.00 H new ATOM 0 HB THR A 28 -3.281 5.392 -7.256 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.743 4.778 -5.607 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.888 5.034 -9.088 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.330 4.238 -9.413 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.727 3.274 -8.880 1.00 0.00 H new ATOM 400 N TYR A 29 -0.588 4.118 -7.138 1.00 0.00 N ATOM 401 CA TYR A 29 0.711 4.273 -7.779 1.00 0.00 C ATOM 402 C TYR A 29 1.577 3.023 -7.600 1.00 0.00 C ATOM 403 O TYR A 29 2.450 2.745 -8.416 1.00 0.00 O ATOM 404 CB TYR A 29 1.406 5.515 -7.199 1.00 0.00 C ATOM 405 CG TYR A 29 2.834 5.717 -7.661 1.00 0.00 C ATOM 406 CD1 TYR A 29 3.141 5.859 -9.007 1.00 0.00 C ATOM 407 CD2 TYR A 29 3.877 5.760 -6.744 1.00 0.00 C ATOM 408 CE1 TYR A 29 4.445 6.039 -9.426 1.00 0.00 C ATOM 409 CE2 TYR A 29 5.180 5.941 -7.154 1.00 0.00 C ATOM 410 CZ TYR A 29 5.461 6.076 -8.496 1.00 0.00 C ATOM 411 OH TYR A 29 6.762 6.256 -8.909 1.00 0.00 O ATOM 0 H TYR A 29 -0.683 4.633 -6.263 1.00 0.00 H new ATOM 0 HA TYR A 29 0.566 4.405 -8.851 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.824 6.397 -7.466 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.397 5.444 -6.111 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.347 5.828 -9.739 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.663 5.650 -5.691 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.667 6.150 -10.477 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.977 5.977 -6.427 1.00 0.00 H new ATOM 0 HH TYR A 29 7.355 6.259 -8.129 1.00 0.00 H new ATOM 421 N THR A 30 1.315 2.257 -6.551 1.00 0.00 N ATOM 422 CA THR A 30 2.143 1.097 -6.249 1.00 0.00 C ATOM 423 C THR A 30 1.471 -0.229 -6.593 1.00 0.00 C ATOM 424 O THR A 30 2.089 -1.284 -6.470 1.00 0.00 O ATOM 425 CB THR A 30 2.538 1.079 -4.765 1.00 0.00 C ATOM 426 OG1 THR A 30 1.405 1.417 -3.957 1.00 0.00 O ATOM 427 CG2 THR A 30 3.664 2.056 -4.496 1.00 0.00 C ATOM 0 H THR A 30 0.545 2.414 -5.901 1.00 0.00 H new ATOM 0 HA THR A 30 3.028 1.197 -6.877 1.00 0.00 H new ATOM 0 HB THR A 30 2.881 0.076 -4.513 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.229 2.379 -4.026 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.927 2.026 -3.439 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.533 1.783 -5.094 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.343 3.063 -4.762 1.00 0.00 H new ATOM 435 N GLY A 31 0.221 -0.189 -7.033 1.00 0.00 N ATOM 436 CA GLY A 31 -0.500 -1.428 -7.257 1.00 0.00 C ATOM 437 C GLY A 31 -0.864 -2.078 -5.940 1.00 0.00 C ATOM 438 O GLY A 31 -0.822 -3.301 -5.790 1.00 0.00 O ATOM 0 H GLY A 31 -0.301 0.664 -7.236 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.404 -1.230 -7.833 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.112 -2.109 -7.848 1.00 0.00 H new ATOM 442 N CYS A 32 -1.212 -1.234 -4.989 1.00 0.00 N ATOM 443 CA CYS A 32 -1.467 -1.644 -3.621 1.00 0.00 C ATOM 444 C CYS A 32 -2.971 -1.765 -3.375 1.00 0.00 C ATOM 445 O CYS A 32 -3.765 -1.099 -4.044 1.00 0.00 O ATOM 446 CB CYS A 32 -0.850 -0.604 -2.687 1.00 0.00 C ATOM 447 SG CYS A 32 -0.848 -1.056 -0.927 1.00 0.00 S ATOM 0 H CYS A 32 -1.327 -0.233 -5.146 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.021 -2.620 -3.432 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.178 -0.421 -3.001 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.392 0.335 -2.805 1.00 0.00 H new ATOM 452 N ILE A 33 -3.363 -2.606 -2.421 1.00 0.00 N ATOM 453 CA ILE A 33 -4.782 -2.850 -2.167 1.00 0.00 C ATOM 454 C ILE A 33 -5.204 -2.331 -0.796 1.00 0.00 C ATOM 455 O ILE A 33 -4.443 -2.401 0.172 1.00 0.00 O ATOM 456 CB ILE A 33 -5.160 -4.348 -2.271 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.348 -5.191 -1.285 1.00 0.00 C ATOM 458 CG2 ILE A 33 -4.973 -4.857 -3.697 1.00 0.00 C ATOM 459 CD1 ILE A 33 -4.825 -6.622 -1.190 1.00 0.00 C ATOM 0 H ILE A 33 -2.726 -3.125 -1.816 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.315 -2.305 -2.946 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.214 -4.445 -2.009 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.301 -5.183 -1.587 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.398 -4.732 -0.298 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -5.245 -5.911 -3.745 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -5.610 -4.287 -4.373 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -3.931 -4.737 -3.992 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.207 -7.165 -0.474 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.863 -6.638 -0.859 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.749 -7.097 -2.168 1.00 0.00 H new ATOM 471 N ILE A 34 -6.420 -1.809 -0.733 1.00 0.00 N ATOM 472 CA ILE A 34 -6.991 -1.305 0.506 1.00 0.00 C ATOM 473 C ILE A 34 -8.208 -2.131 0.882 1.00 0.00 C ATOM 474 O ILE A 34 -9.277 -1.985 0.286 1.00 0.00 O ATOM 475 CB ILE A 34 -7.403 0.175 0.375 1.00 0.00 C ATOM 476 CG1 ILE A 34 -6.218 1.002 -0.116 1.00 0.00 C ATOM 477 CG2 ILE A 34 -7.909 0.711 1.709 1.00 0.00 C ATOM 478 CD1 ILE A 34 -6.572 2.423 -0.488 1.00 0.00 C ATOM 0 H ILE A 34 -7.038 -1.723 -1.540 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.230 -1.383 1.282 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.212 0.250 -0.351 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.454 1.020 0.661 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.779 0.509 -0.983 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.195 1.757 1.596 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.774 0.131 2.030 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.120 0.629 2.457 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.677 2.944 -0.827 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.312 2.416 -1.288 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.983 2.935 0.382 1.00 0.00 H new ATOM 490 N ILE A 35 -8.040 -3.012 1.852 1.00 0.00 N ATOM 491 CA ILE A 35 -9.119 -3.900 2.257 1.00 0.00 C ATOM 492 C ILE A 35 -9.739 -3.448 3.584 1.00 0.00 C ATOM 493 O ILE A 35 -9.073 -2.811 4.405 1.00 0.00 O ATOM 494 CB ILE A 35 -8.637 -5.365 2.374 1.00 0.00 C ATOM 495 CG1 ILE A 35 -7.514 -5.495 3.410 1.00 0.00 C ATOM 496 CG2 ILE A 35 -8.168 -5.874 1.016 1.00 0.00 C ATOM 497 CD1 ILE A 35 -7.074 -6.924 3.654 1.00 0.00 C ATOM 0 H ILE A 35 -7.171 -3.133 2.373 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.881 -3.851 1.479 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.476 -5.974 2.709 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.655 -4.911 3.078 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.849 -5.061 4.352 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.831 -6.906 1.111 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.992 -5.825 0.305 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.345 -5.255 0.660 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.278 -6.937 4.398 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.920 -7.508 4.017 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.708 -7.356 2.723 1.00 0.00 H new ATOM 509 N PRO A 36 -11.036 -3.741 3.785 1.00 0.00 N ATOM 510 CA PRO A 36 -11.753 -3.419 5.027 1.00 0.00 C ATOM 511 C PRO A 36 -11.231 -4.211 6.223 1.00 0.00 C ATOM 512 O PRO A 36 -11.316 -3.752 7.364 1.00 0.00 O ATOM 513 CB PRO A 36 -13.205 -3.814 4.726 1.00 0.00 C ATOM 514 CG PRO A 36 -13.280 -3.916 3.242 1.00 0.00 C ATOM 515 CD PRO A 36 -11.924 -4.381 2.803 1.00 0.00 C ATOM 0 HA PRO A 36 -11.630 -2.370 5.298 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.462 -4.761 5.200 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.903 -3.068 5.106 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.054 -4.619 2.936 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.529 -2.954 2.795 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.840 -5.467 2.827 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.697 -4.066 1.784 1.00 0.00 H new ATOM 523 N GLY A 37 -10.703 -5.405 5.956 1.00 0.00 N ATOM 524 CA GLY A 37 -10.122 -6.216 7.010 1.00 0.00 C ATOM 525 C GLY A 37 -8.884 -5.572 7.600 1.00 0.00 C ATOM 526 O GLY A 37 -8.230 -4.758 6.946 1.00 0.00 O ATOM 0 H GLY A 37 -10.668 -5.824 5.027 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.860 -6.372 7.797 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.866 -7.198 6.613 1.00 0.00 H new ATOM 530 N ALA A 38 -8.556 -5.941 8.828 1.00 0.00 N ATOM 531 CA ALA A 38 -7.433 -5.335 9.529 1.00 0.00 C ATOM 532 C ALA A 38 -6.187 -6.213 9.445 1.00 0.00 C ATOM 533 O ALA A 38 -5.208 -5.997 10.161 1.00 0.00 O ATOM 534 CB ALA A 38 -7.800 -5.062 10.980 1.00 0.00 C ATOM 0 H ALA A 38 -9.051 -6.657 9.360 1.00 0.00 H new ATOM 0 HA ALA A 38 -7.204 -4.387 9.042 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -6.951 -4.609 11.491 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -8.651 -4.382 11.018 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -8.062 -5.999 11.472 1.00 0.00 H new ATOM 540 N THR A 39 -6.224 -7.205 8.568 1.00 0.00 N ATOM 541 CA THR A 39 -5.094 -8.103 8.376 1.00 0.00 C ATOM 542 C THR A 39 -5.100 -8.666 6.959 1.00 0.00 C ATOM 543 O THR A 39 -6.114 -9.182 6.492 1.00 0.00 O ATOM 544 CB THR A 39 -5.113 -9.259 9.402 1.00 0.00 C ATOM 545 OG1 THR A 39 -5.228 -8.721 10.724 1.00 0.00 O ATOM 546 CG2 THR A 39 -3.842 -10.099 9.313 1.00 0.00 C ATOM 0 H THR A 39 -7.028 -7.409 7.975 1.00 0.00 H new ATOM 0 HA THR A 39 -4.182 -7.527 8.530 1.00 0.00 H new ATOM 0 HB THR A 39 -5.967 -9.899 9.177 1.00 0.00 H new ATOM 0 HG1 THR A 39 -5.242 -9.453 11.375 1.00 0.00 H new ATOM 0 HG21 THR A 39 -3.886 -10.904 10.047 1.00 0.00 H new ATOM 0 HG22 THR A 39 -3.756 -10.524 8.313 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.975 -9.470 9.515 1.00 0.00 H new ATOM 554 N CYS A 40 -3.973 -8.544 6.279 1.00 0.00 N ATOM 555 CA CYS A 40 -3.855 -9.011 4.907 1.00 0.00 C ATOM 556 C CYS A 40 -3.124 -10.341 4.866 1.00 0.00 C ATOM 557 O CYS A 40 -2.258 -10.602 5.702 1.00 0.00 O ATOM 558 CB CYS A 40 -3.087 -7.997 4.063 1.00 0.00 C ATOM 559 SG CYS A 40 -3.644 -6.279 4.273 1.00 0.00 S ATOM 0 H CYS A 40 -3.123 -8.124 6.656 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.860 -9.133 4.503 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.029 -8.058 4.316 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.179 -8.271 3.012 1.00 0.00 H new ATOM 564 N PRO A 41 -3.477 -11.204 3.907 1.00 0.00 N ATOM 565 CA PRO A 41 -2.758 -12.457 3.671 1.00 0.00 C ATOM 566 C PRO A 41 -1.339 -12.197 3.177 1.00 0.00 C ATOM 567 O PRO A 41 -1.083 -11.194 2.508 1.00 0.00 O ATOM 568 CB PRO A 41 -3.579 -13.154 2.576 1.00 0.00 C ATOM 569 CG PRO A 41 -4.892 -12.449 2.555 1.00 0.00 C ATOM 570 CD PRO A 41 -4.607 -11.039 2.982 1.00 0.00 C ATOM 0 HA PRO A 41 -2.659 -13.051 4.579 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -3.081 -13.086 1.609 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.706 -14.214 2.795 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -5.333 -12.474 1.559 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -5.603 -12.926 3.230 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.348 -10.404 2.135 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.467 -10.582 3.471 1.00 0.00 H new ATOM 578 N GLY A 42 -0.424 -13.104 3.494 1.00 0.00 N ATOM 579 CA GLY A 42 0.961 -12.944 3.085 1.00 0.00 C ATOM 580 C GLY A 42 1.145 -13.028 1.577 1.00 0.00 C ATOM 581 O GLY A 42 2.214 -12.708 1.056 1.00 0.00 O ATOM 0 H GLY A 42 -0.616 -13.951 4.029 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.330 -11.981 3.438 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.567 -13.713 3.564 1.00 0.00 H new ATOM 585 N ASP A 43 0.092 -13.456 0.884 1.00 0.00 N ATOM 586 CA ASP A 43 0.103 -13.581 -0.571 1.00 0.00 C ATOM 587 C ASP A 43 0.311 -12.228 -1.244 1.00 0.00 C ATOM 588 O ASP A 43 0.874 -12.152 -2.335 1.00 0.00 O ATOM 589 CB ASP A 43 -1.219 -14.184 -1.063 1.00 0.00 C ATOM 590 CG ASP A 43 -1.530 -15.528 -0.433 1.00 0.00 C ATOM 591 OD1 ASP A 43 -2.069 -15.544 0.696 1.00 0.00 O ATOM 592 OD2 ASP A 43 -1.252 -16.565 -1.068 1.00 0.00 O ATOM 0 H ASP A 43 -0.792 -13.726 1.315 1.00 0.00 H new ATOM 0 HA ASP A 43 0.932 -14.237 -0.836 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -2.031 -13.491 -0.845 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -1.179 -14.298 -2.146 1.00 0.00 H new ATOM 597 N TYR A 44 -0.139 -11.161 -0.593 1.00 0.00 N ATOM 598 CA TYR A 44 -0.119 -9.835 -1.204 1.00 0.00 C ATOM 599 C TYR A 44 0.255 -8.768 -0.169 1.00 0.00 C ATOM 600 O TYR A 44 -0.160 -7.613 -0.268 1.00 0.00 O ATOM 601 CB TYR A 44 -1.503 -9.541 -1.804 1.00 0.00 C ATOM 602 CG TYR A 44 -1.499 -8.580 -2.980 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.254 -9.035 -4.270 1.00 0.00 C ATOM 604 CD2 TYR A 44 -1.760 -7.228 -2.804 1.00 0.00 C ATOM 605 CE1 TYR A 44 -1.267 -8.169 -5.350 1.00 0.00 C ATOM 606 CE2 TYR A 44 -1.779 -6.356 -3.878 1.00 0.00 C ATOM 607 CZ TYR A 44 -1.532 -6.831 -5.150 1.00 0.00 C ATOM 608 OH TYR A 44 -1.552 -5.970 -6.227 1.00 0.00 O ATOM 0 H TYR A 44 -0.520 -11.186 0.353 1.00 0.00 H new ATOM 0 HA TYR A 44 0.633 -9.812 -1.993 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.952 -10.482 -2.124 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.143 -9.132 -1.022 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.050 -10.083 -4.433 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.952 -6.850 -1.811 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.070 -8.540 -6.345 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.986 -5.308 -3.722 1.00 0.00 H new ATOM 0 HH TYR A 44 -1.292 -5.072 -5.933 1.00 0.00 H new ATOM 618 N ALA A 45 1.056 -9.150 0.818 1.00 0.00 N ATOM 619 CA ALA A 45 1.444 -8.221 1.870 1.00 0.00 C ATOM 620 C ALA A 45 2.951 -8.232 2.105 1.00 0.00 C ATOM 621 O ALA A 45 3.510 -9.229 2.564 1.00 0.00 O ATOM 622 CB ALA A 45 0.710 -8.538 3.167 1.00 0.00 C ATOM 0 H ALA A 45 1.446 -10.088 0.911 1.00 0.00 H new ATOM 0 HA ALA A 45 1.163 -7.221 1.539 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.015 -7.832 3.939 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.365 -8.458 3.006 1.00 0.00 H new ATOM 0 HB3 ALA A 45 0.954 -9.552 3.485 1.00 0.00 H new ATOM 628 N ASN A 46 3.599 -7.121 1.779 1.00 0.00 N ATOM 629 CA ASN A 46 5.023 -6.950 2.043 1.00 0.00 C ATOM 630 C ASN A 46 5.270 -5.682 2.846 1.00 0.00 C ATOM 631 O ASN A 46 5.769 -5.787 3.984 1.00 0.00 O ATOM 632 CB ASN A 46 5.829 -6.913 0.744 1.00 0.00 C ATOM 633 CG ASN A 46 6.203 -8.297 0.248 1.00 0.00 C ATOM 634 OD1 ASN A 46 6.339 -9.240 1.170 1.00 0.00 O flip ATOM 635 ND2 ASN A 46 6.369 -8.518 -0.953 1.00 0.00 N flip ATOM 636 OXT ASN A 46 4.949 -4.587 2.344 1.00 0.00 O ATOM 0 H ASN A 46 3.158 -6.319 1.328 1.00 0.00 H new ATOM 0 HA ASN A 46 5.356 -7.809 2.626 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.250 -6.401 -0.024 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.737 -6.330 0.901 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.255 -7.764 -1.631 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.621 -9.455 -1.269 1.00 0.00 H new TER 643 ASN A 46