USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 315 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 ASN : amide:sc= -10.7! C(o=-15!,f=-27!) USER MOD Set 1.2: A 30 THR OG1 : rot 90:sc= -4.72! USER MOD Single : A 2 THR OG1 : rot -69:sc= -0.375 USER MOD Single : A 6 SER OG : rot 180:sc= -2.11! USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.241 K(o=-0.24,f=-2.9!) USER MOD Single : A 21 THR OG1 : rot 142:sc= 1.11 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -2.38 K(o=-2.4,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.466 -2.344 2.532 1.00 0.00 N ATOM 2 C THR A 1 -6.047 -2.402 1.993 1.00 0.00 C ATOM 3 O THR A 1 -6.351 -2.336 0.818 1.00 0.00 O ATOM 4 CB THR A 1 -7.137 -4.105 3.489 1.00 0.00 C ATOM 5 OG1 THR A 1 -7.876 -4.237 4.694 1.00 0.00 O ATOM 6 CG2 THR A 1 -5.709 -4.609 3.704 1.00 0.00 C ATOM 16 N THR A 2 -4.807 -2.277 2.378 1.00 0.00 N ATOM 17 CA THR A 2 -3.734 -2.050 1.369 1.00 0.00 C ATOM 18 C THR A 2 -2.528 -2.948 1.659 1.00 0.00 C ATOM 19 O THR A 2 -1.894 -2.842 2.690 1.00 0.00 O ATOM 20 CB THR A 2 -3.355 -0.576 1.520 1.00 0.00 C ATOM 21 OG1 THR A 2 -4.502 0.167 1.909 1.00 0.00 O ATOM 22 CG2 THR A 2 -2.828 -0.042 0.188 1.00 0.00 C ATOM 0 H THR A 2 -4.490 -2.322 3.347 1.00 0.00 H new ATOM 0 HA THR A 2 -4.065 -2.286 0.357 1.00 0.00 H new ATOM 0 HB THR A 2 -2.580 -0.476 2.280 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.138 0.201 1.164 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.559 1.008 0.298 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.949 -0.613 -0.110 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.600 -0.140 -0.575 1.00 0.00 H new ATOM 30 N CYS A 3 -2.205 -3.829 0.753 1.00 0.00 N ATOM 31 CA CYS A 3 -1.038 -4.731 0.969 1.00 0.00 C ATOM 32 C CYS A 3 -0.013 -4.535 -0.152 1.00 0.00 C ATOM 33 O CYS A 3 -0.358 -4.473 -1.316 1.00 0.00 O ATOM 34 CB CYS A 3 -1.621 -6.147 0.928 1.00 0.00 C ATOM 35 SG CYS A 3 -1.240 -7.001 2.480 1.00 0.00 S ATOM 0 H CYS A 3 -2.699 -3.964 -0.129 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.524 -4.532 1.909 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.700 -6.104 0.780 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.205 -6.699 0.085 1.00 0.00 H new ATOM 40 N CYS A 4 1.245 -4.428 0.184 1.00 0.00 N ATOM 41 CA CYS A 4 2.279 -4.231 -0.873 1.00 0.00 C ATOM 42 C CYS A 4 3.063 -5.527 -1.099 1.00 0.00 C ATOM 43 O CYS A 4 3.191 -6.341 -0.205 1.00 0.00 O ATOM 44 CB CYS A 4 3.192 -3.131 -0.332 1.00 0.00 C ATOM 45 SG CYS A 4 2.184 -1.745 0.255 1.00 0.00 S ATOM 0 H CYS A 4 1.600 -4.468 1.139 1.00 0.00 H new ATOM 0 HA CYS A 4 1.842 -3.959 -1.834 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.805 -3.519 0.482 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.875 -2.794 -1.112 1.00 0.00 H new ATOM 50 N PRO A 5 3.556 -5.678 -2.300 1.00 0.00 N ATOM 51 CA PRO A 5 4.330 -6.892 -2.665 1.00 0.00 C ATOM 52 C PRO A 5 5.719 -6.875 -2.019 1.00 0.00 C ATOM 53 O PRO A 5 6.471 -7.824 -2.124 1.00 0.00 O ATOM 54 CB PRO A 5 4.438 -6.802 -4.185 1.00 0.00 C ATOM 55 CG PRO A 5 4.302 -5.345 -4.497 1.00 0.00 C ATOM 56 CD PRO A 5 3.438 -4.739 -3.422 1.00 0.00 C ATOM 0 HA PRO A 5 3.857 -7.813 -2.324 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.392 -7.194 -4.537 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.656 -7.385 -4.672 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.280 -4.864 -4.522 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.851 -5.202 -5.479 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.784 -3.743 -3.147 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.404 -4.638 -3.751 1.00 0.00 H new ATOM 64 N SER A 6 6.068 -5.809 -1.353 1.00 0.00 N ATOM 65 CA SER A 6 7.411 -5.748 -0.708 1.00 0.00 C ATOM 66 C SER A 6 7.369 -4.823 0.509 1.00 0.00 C ATOM 67 O SER A 6 6.678 -3.825 0.519 1.00 0.00 O ATOM 68 CB SER A 6 8.337 -5.179 -1.782 1.00 0.00 C ATOM 69 OG SER A 6 7.662 -4.141 -2.481 1.00 0.00 O ATOM 0 H SER A 6 5.485 -4.981 -1.227 1.00 0.00 H new ATOM 0 HA SER A 6 7.746 -6.723 -0.354 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.248 -4.793 -1.326 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.636 -5.965 -2.475 1.00 0.00 H new ATOM 0 HG SER A 6 8.253 -3.772 -3.170 1.00 0.00 H new ATOM 75 N ILE A 7 8.112 -5.144 1.532 1.00 0.00 N ATOM 76 CA ILE A 7 8.119 -4.276 2.745 1.00 0.00 C ATOM 77 C ILE A 7 8.344 -2.823 2.323 1.00 0.00 C ATOM 78 O ILE A 7 7.750 -1.908 2.857 1.00 0.00 O ATOM 79 CB ILE A 7 9.293 -4.784 3.589 1.00 0.00 C ATOM 80 CG1 ILE A 7 8.855 -6.010 4.392 1.00 0.00 C ATOM 81 CG2 ILE A 7 9.750 -3.691 4.559 1.00 0.00 C ATOM 82 CD1 ILE A 7 8.633 -7.195 3.451 1.00 0.00 C ATOM 0 H ILE A 7 8.713 -5.967 1.581 1.00 0.00 H new ATOM 0 HA ILE A 7 7.182 -4.314 3.300 1.00 0.00 H new ATOM 0 HB ILE A 7 10.116 -5.050 2.926 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.614 -6.260 5.134 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.937 -5.790 4.937 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.585 -4.060 5.155 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.066 -2.813 3.995 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.925 -3.421 5.218 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.321 -8.065 4.029 1.00 0.00 H new ATOM 0 HD12 ILE A 7 7.858 -6.944 2.726 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.561 -7.422 2.926 1.00 0.00 H new ATOM 94 N VAL A 8 9.198 -2.613 1.362 1.00 0.00 N ATOM 95 CA VAL A 8 9.466 -1.224 0.890 1.00 0.00 C ATOM 96 C VAL A 8 8.205 -0.643 0.249 1.00 0.00 C ATOM 97 O VAL A 8 7.771 0.443 0.580 1.00 0.00 O ATOM 98 CB VAL A 8 10.580 -1.365 -0.147 1.00 0.00 C ATOM 99 CG1 VAL A 8 10.993 0.022 -0.642 1.00 0.00 C ATOM 100 CG2 VAL A 8 11.786 -2.058 0.492 1.00 0.00 C ATOM 0 H VAL A 8 9.724 -3.343 0.881 1.00 0.00 H new ATOM 0 HA VAL A 8 9.752 -0.555 1.702 1.00 0.00 H new ATOM 0 HB VAL A 8 10.222 -1.960 -0.987 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.787 -0.077 -1.382 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.134 0.517 -1.096 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.352 0.616 0.198 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.581 -2.159 -0.247 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.145 -1.463 1.332 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.492 -3.046 0.846 1.00 0.00 H new ATOM 110 N ALA A 9 7.607 -1.365 -0.659 1.00 0.00 N ATOM 111 CA ALA A 9 6.366 -0.862 -1.312 1.00 0.00 C ATOM 112 C ALA A 9 5.367 -0.430 -0.240 1.00 0.00 C ATOM 113 O ALA A 9 4.478 0.362 -0.482 1.00 0.00 O ATOM 114 CB ALA A 9 5.827 -2.049 -2.110 1.00 0.00 C ATOM 0 H ALA A 9 7.924 -2.281 -0.976 1.00 0.00 H new ATOM 0 HA ALA A 9 6.546 0.001 -1.953 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.910 -1.757 -2.622 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.569 -2.360 -2.845 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.617 -2.877 -1.433 1.00 0.00 H new ATOM 120 N ARG A 10 5.519 -0.941 0.949 1.00 0.00 N ATOM 121 CA ARG A 10 4.601 -0.564 2.051 1.00 0.00 C ATOM 122 C ARG A 10 5.223 0.598 2.825 1.00 0.00 C ATOM 123 O ARG A 10 4.541 1.499 3.270 1.00 0.00 O ATOM 124 CB ARG A 10 4.500 -1.839 2.890 1.00 0.00 C ATOM 125 CG ARG A 10 4.204 -1.516 4.354 1.00 0.00 C ATOM 126 CD ARG A 10 5.356 -2.039 5.208 1.00 0.00 C ATOM 127 NE ARG A 10 5.063 -3.489 5.386 1.00 0.00 N ATOM 128 CZ ARG A 10 4.717 -3.943 6.558 1.00 0.00 C ATOM 129 NH1 ARG A 10 3.815 -3.315 7.260 1.00 0.00 N ATOM 130 NH2 ARG A 10 5.271 -5.028 7.026 1.00 0.00 N ATOM 0 H ARG A 10 6.247 -1.609 1.204 1.00 0.00 H new ATOM 0 HA ARG A 10 3.615 -0.228 1.731 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.714 -2.479 2.490 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.433 -2.398 2.820 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.090 -0.440 4.489 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.265 -1.977 4.661 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.316 -1.886 4.715 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.404 -1.524 6.167 1.00 0.00 H new ATOM 0 HE ARG A 10 5.133 -4.125 4.592 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.380 -2.469 6.892 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.544 -3.670 8.177 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.974 -5.520 6.475 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.001 -5.384 7.943 1.00 0.00 H new ATOM 144 N SER A 11 6.517 0.590 2.966 1.00 0.00 N ATOM 145 CA SER A 11 7.191 1.704 3.686 1.00 0.00 C ATOM 146 C SER A 11 6.847 3.029 3.002 1.00 0.00 C ATOM 147 O SER A 11 6.474 3.994 3.641 1.00 0.00 O ATOM 148 CB SER A 11 8.685 1.407 3.567 1.00 0.00 C ATOM 149 OG SER A 11 9.295 1.546 4.843 1.00 0.00 O ATOM 0 H SER A 11 7.137 -0.139 2.614 1.00 0.00 H new ATOM 0 HA SER A 11 6.881 1.784 4.728 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.837 0.397 3.186 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.147 2.089 2.854 1.00 0.00 H new ATOM 0 HG SER A 11 10.253 1.354 4.770 1.00 0.00 H new ATOM 155 N ASN A 12 6.956 3.078 1.701 1.00 0.00 N ATOM 156 CA ASN A 12 6.621 4.337 0.976 1.00 0.00 C ATOM 157 C ASN A 12 5.102 4.510 0.912 1.00 0.00 C ATOM 158 O ASN A 12 4.587 5.607 1.007 1.00 0.00 O ATOM 159 CB ASN A 12 7.213 4.166 -0.424 1.00 0.00 C ATOM 160 CG ASN A 12 6.757 2.835 -1.022 1.00 0.00 C ATOM 161 OD1 ASN A 12 6.045 2.082 -0.388 1.00 0.00 O ATOM 162 ND2 ASN A 12 7.144 2.512 -2.227 1.00 0.00 N ATOM 0 H ASN A 12 7.261 2.304 1.111 1.00 0.00 H new ATOM 0 HA ASN A 12 7.021 5.222 1.470 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.898 4.990 -1.065 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.301 4.199 -0.375 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.848 1.626 -2.637 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.742 3.146 -2.758 1.00 0.00 H new ATOM 169 N PHE A 13 4.377 3.433 0.767 1.00 0.00 N ATOM 170 CA PHE A 13 2.890 3.537 0.715 1.00 0.00 C ATOM 171 C PHE A 13 2.383 4.227 1.986 1.00 0.00 C ATOM 172 O PHE A 13 1.522 5.087 1.944 1.00 0.00 O ATOM 173 CB PHE A 13 2.402 2.084 0.640 1.00 0.00 C ATOM 174 CG PHE A 13 0.985 1.981 1.157 1.00 0.00 C ATOM 175 CD1 PHE A 13 -0.063 2.594 0.460 1.00 0.00 C ATOM 176 CD2 PHE A 13 0.722 1.271 2.334 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.374 2.496 0.941 1.00 0.00 C ATOM 178 CE2 PHE A 13 -0.588 1.174 2.815 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.637 1.785 2.118 1.00 0.00 C ATOM 0 H PHE A 13 4.750 2.487 0.682 1.00 0.00 H new ATOM 0 HA PHE A 13 2.529 4.124 -0.130 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.448 1.730 -0.390 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.058 1.442 1.227 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.140 3.142 -0.448 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.531 0.798 2.871 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.183 2.969 0.404 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.790 0.628 3.724 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.649 1.708 2.488 1.00 0.00 H new ATOM 189 N ASN A 14 2.924 3.864 3.115 1.00 0.00 N ATOM 190 CA ASN A 14 2.492 4.504 4.387 1.00 0.00 C ATOM 191 C ASN A 14 3.107 5.898 4.474 1.00 0.00 C ATOM 192 O ASN A 14 2.665 6.746 5.224 1.00 0.00 O ATOM 193 CB ASN A 14 3.038 3.600 5.493 1.00 0.00 C ATOM 194 CG ASN A 14 1.975 2.570 5.885 1.00 0.00 C ATOM 195 OD1 ASN A 14 0.807 2.749 5.605 1.00 0.00 O ATOM 196 ND2 ASN A 14 2.333 1.492 6.527 1.00 0.00 N ATOM 0 H ASN A 14 3.647 3.151 3.211 1.00 0.00 H new ATOM 0 HA ASN A 14 1.410 4.615 4.464 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.941 3.094 5.151 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.317 4.198 6.361 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.632 0.800 6.793 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.314 1.341 6.763 1.00 0.00 H new ATOM 203 N VAL A 15 4.126 6.133 3.699 1.00 0.00 N ATOM 204 CA VAL A 15 4.792 7.462 3.704 1.00 0.00 C ATOM 205 C VAL A 15 3.945 8.468 2.917 1.00 0.00 C ATOM 206 O VAL A 15 4.046 9.666 3.103 1.00 0.00 O ATOM 207 CB VAL A 15 6.151 7.189 3.033 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.285 7.942 1.703 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.264 7.627 3.976 1.00 0.00 C ATOM 0 H VAL A 15 4.530 5.453 3.055 1.00 0.00 H new ATOM 0 HA VAL A 15 4.915 7.894 4.697 1.00 0.00 H new ATOM 0 HB VAL A 15 6.223 6.122 2.823 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.256 7.725 1.258 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.495 7.623 1.023 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.199 9.014 1.881 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.231 7.438 3.510 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.165 8.692 4.186 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.194 7.065 4.907 1.00 0.00 H new ATOM 219 N CYS A 16 3.122 7.984 2.034 1.00 0.00 N ATOM 220 CA CYS A 16 2.272 8.896 1.219 1.00 0.00 C ATOM 221 C CYS A 16 0.901 9.092 1.884 1.00 0.00 C ATOM 222 O CYS A 16 0.213 10.060 1.626 1.00 0.00 O ATOM 223 CB CYS A 16 2.139 8.184 -0.130 1.00 0.00 C ATOM 224 SG CYS A 16 0.733 8.857 -1.048 1.00 0.00 S ATOM 0 H CYS A 16 2.999 6.990 1.839 1.00 0.00 H new ATOM 0 HA CYS A 16 2.701 9.893 1.115 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.055 8.308 -0.708 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.003 7.114 0.026 1.00 0.00 H new ATOM 229 N ARG A 17 0.500 8.188 2.735 1.00 0.00 N ATOM 230 CA ARG A 17 -0.821 8.334 3.412 1.00 0.00 C ATOM 231 C ARG A 17 -0.652 9.100 4.725 1.00 0.00 C ATOM 232 O ARG A 17 -1.573 9.226 5.507 1.00 0.00 O ATOM 233 CB ARG A 17 -1.283 6.903 3.682 1.00 0.00 C ATOM 234 CG ARG A 17 -2.613 6.929 4.438 1.00 0.00 C ATOM 235 CD ARG A 17 -3.603 5.992 3.746 1.00 0.00 C ATOM 236 NE ARG A 17 -4.875 6.136 4.509 1.00 0.00 N ATOM 237 CZ ARG A 17 -5.191 5.259 5.422 1.00 0.00 C ATOM 238 NH1 ARG A 17 -5.259 3.993 5.115 1.00 0.00 N ATOM 239 NH2 ARG A 17 -5.441 5.649 6.641 1.00 0.00 N ATOM 0 H ARG A 17 1.029 7.355 2.991 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.541 8.888 2.809 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.398 6.363 2.742 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.531 6.371 4.265 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.463 6.620 5.472 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.011 7.943 4.463 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.738 6.265 2.700 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.248 4.962 3.763 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.499 6.920 4.318 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.065 3.688 4.161 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.506 3.308 5.829 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.389 6.639 6.880 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.688 4.964 7.355 1.00 0.00 H new ATOM 253 N LEU A 18 0.524 9.609 4.971 1.00 0.00 N ATOM 254 CA LEU A 18 0.769 10.364 6.225 1.00 0.00 C ATOM 255 C LEU A 18 0.237 11.801 6.128 1.00 0.00 C ATOM 256 O LEU A 18 -0.338 12.303 7.074 1.00 0.00 O ATOM 257 CB LEU A 18 2.288 10.364 6.368 1.00 0.00 C ATOM 258 CG LEU A 18 2.671 9.702 7.688 1.00 0.00 C ATOM 259 CD1 LEU A 18 4.172 9.870 7.927 1.00 0.00 C ATOM 260 CD2 LEU A 18 1.895 10.359 8.831 1.00 0.00 C ATOM 0 H LEU A 18 1.330 9.532 4.350 1.00 0.00 H new ATOM 0 HA LEU A 18 0.261 9.916 7.079 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.743 9.829 5.534 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.668 11.385 6.337 1.00 0.00 H new ATOM 0 HG LEU A 18 2.427 8.640 7.646 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.445 9.397 8.870 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.725 9.402 7.113 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.417 10.931 7.969 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.168 9.887 9.775 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.138 11.421 8.873 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.825 10.238 8.661 1.00 0.00 H new ATOM 272 N PRO A 19 0.451 12.430 4.997 1.00 0.00 N ATOM 273 CA PRO A 19 -0.016 13.824 4.820 1.00 0.00 C ATOM 274 C PRO A 19 -1.537 13.873 4.667 1.00 0.00 C ATOM 275 O PRO A 19 -2.153 14.904 4.847 1.00 0.00 O ATOM 276 CB PRO A 19 0.691 14.285 3.549 1.00 0.00 C ATOM 277 CG PRO A 19 0.992 13.033 2.790 1.00 0.00 C ATOM 278 CD PRO A 19 1.128 11.919 3.798 1.00 0.00 C ATOM 0 HA PRO A 19 0.211 14.462 5.674 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.058 14.955 2.967 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.604 14.832 3.783 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.195 12.813 2.080 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.911 13.144 2.214 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.664 11.000 3.440 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.175 11.690 3.999 1.00 0.00 H new ATOM 286 N GLY A 20 -2.152 12.767 4.350 1.00 0.00 N ATOM 287 CA GLY A 20 -3.634 12.762 4.205 1.00 0.00 C ATOM 288 C GLY A 20 -4.027 12.144 2.865 1.00 0.00 C ATOM 289 O GLY A 20 -5.136 12.313 2.396 1.00 0.00 O ATOM 0 H GLY A 20 -1.694 11.870 4.186 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.085 12.198 5.021 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.017 13.780 4.271 1.00 0.00 H new ATOM 293 N THR A 21 -3.136 11.425 2.241 1.00 0.00 N ATOM 294 CA THR A 21 -3.458 10.802 0.952 1.00 0.00 C ATOM 295 C THR A 21 -4.202 9.498 1.177 1.00 0.00 C ATOM 296 O THR A 21 -3.914 8.758 2.096 1.00 0.00 O ATOM 297 CB THR A 21 -2.117 10.493 0.306 1.00 0.00 C ATOM 298 OG1 THR A 21 -1.260 11.620 0.414 1.00 0.00 O ATOM 299 CG2 THR A 21 -2.337 10.142 -1.165 1.00 0.00 C ATOM 0 H THR A 21 -2.191 11.247 2.583 1.00 0.00 H new ATOM 0 HA THR A 21 -4.082 11.452 0.338 1.00 0.00 H new ATOM 0 HB THR A 21 -1.652 9.648 0.814 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.344 11.319 0.589 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.378 9.919 -1.633 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.987 9.270 -1.238 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.803 10.986 -1.675 1.00 0.00 H new ATOM 307 N PRO A 22 -5.104 9.252 0.297 1.00 0.00 N ATOM 308 CA PRO A 22 -5.881 8.011 0.343 1.00 0.00 C ATOM 309 C PRO A 22 -4.983 6.859 -0.084 1.00 0.00 C ATOM 310 O PRO A 22 -4.453 6.840 -1.177 1.00 0.00 O ATOM 311 CB PRO A 22 -7.006 8.250 -0.654 1.00 0.00 C ATOM 312 CG PRO A 22 -6.479 9.293 -1.590 1.00 0.00 C ATOM 313 CD PRO A 22 -5.478 10.110 -0.814 1.00 0.00 C ATOM 0 HA PRO A 22 -6.270 7.759 1.329 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.262 7.334 -1.187 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.912 8.591 -0.153 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.010 8.831 -2.459 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.287 9.923 -1.961 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.614 10.368 -1.426 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.913 11.047 -0.465 1.00 0.00 H new ATOM 321 N GLU A 23 -4.800 5.916 0.785 1.00 0.00 N ATOM 322 CA GLU A 23 -3.927 4.744 0.473 1.00 0.00 C ATOM 323 C GLU A 23 -4.083 4.323 -0.991 1.00 0.00 C ATOM 324 O GLU A 23 -3.187 3.747 -1.578 1.00 0.00 O ATOM 325 CB GLU A 23 -4.419 3.635 1.400 1.00 0.00 C ATOM 326 CG GLU A 23 -5.900 3.368 1.125 1.00 0.00 C ATOM 327 CD GLU A 23 -6.438 2.361 2.143 1.00 0.00 C ATOM 328 OE1 GLU A 23 -6.706 1.238 1.751 1.00 0.00 O ATOM 329 OE2 GLU A 23 -6.572 2.731 3.298 1.00 0.00 O ATOM 0 H GLU A 23 -5.221 5.900 1.714 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.871 4.971 0.620 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.838 2.727 1.240 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.277 3.925 2.441 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.465 4.298 1.185 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.029 2.982 0.114 1.00 0.00 H new ATOM 336 N ALA A 24 -5.208 4.605 -1.589 1.00 0.00 N ATOM 337 CA ALA A 24 -5.409 4.221 -3.013 1.00 0.00 C ATOM 338 C ALA A 24 -4.427 4.986 -3.903 1.00 0.00 C ATOM 339 O ALA A 24 -3.832 4.428 -4.805 1.00 0.00 O ATOM 340 CB ALA A 24 -6.849 4.618 -3.332 1.00 0.00 C ATOM 0 H ALA A 24 -5.996 5.084 -1.153 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.236 3.159 -3.186 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.075 4.366 -4.368 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.529 4.081 -2.671 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.972 5.691 -3.184 1.00 0.00 H new ATOM 346 N LEU A 25 -4.247 6.257 -3.661 1.00 0.00 N ATOM 347 CA LEU A 25 -3.303 7.039 -4.500 1.00 0.00 C ATOM 348 C LEU A 25 -1.858 6.731 -4.099 1.00 0.00 C ATOM 349 O LEU A 25 -0.934 6.935 -4.863 1.00 0.00 O ATOM 350 CB LEU A 25 -3.648 8.497 -4.207 1.00 0.00 C ATOM 351 CG LEU A 25 -3.954 9.218 -5.518 1.00 0.00 C ATOM 352 CD1 LEU A 25 -5.436 9.595 -5.558 1.00 0.00 C ATOM 353 CD2 LEU A 25 -3.100 10.484 -5.614 1.00 0.00 C ATOM 0 H LEU A 25 -4.712 6.783 -2.921 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.389 6.802 -5.561 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.508 8.552 -3.539 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.817 8.984 -3.697 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.725 8.562 -6.357 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.655 10.110 -6.493 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.043 8.692 -5.490 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.667 10.252 -4.720 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.318 11.000 -6.549 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.329 11.142 -4.775 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.044 10.214 -5.586 1.00 0.00 H new ATOM 365 N CYS A 26 -1.652 6.237 -2.908 1.00 0.00 N ATOM 366 CA CYS A 26 -0.265 5.917 -2.466 1.00 0.00 C ATOM 367 C CYS A 26 0.117 4.502 -2.896 1.00 0.00 C ATOM 368 O CYS A 26 1.267 4.119 -2.842 1.00 0.00 O ATOM 369 CB CYS A 26 -0.294 6.023 -0.943 1.00 0.00 C ATOM 370 SG CYS A 26 -0.811 7.690 -0.474 1.00 0.00 S ATOM 0 H CYS A 26 -2.383 6.042 -2.224 1.00 0.00 H new ATOM 0 HA CYS A 26 0.469 6.591 -2.906 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.981 5.286 -0.528 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.692 5.806 -0.532 1.00 0.00 H new ATOM 375 N ALA A 27 -0.833 3.724 -3.336 1.00 0.00 N ATOM 376 CA ALA A 27 -0.506 2.340 -3.778 1.00 0.00 C ATOM 377 C ALA A 27 -0.398 2.314 -5.292 1.00 0.00 C ATOM 378 O ALA A 27 0.209 1.445 -5.884 1.00 0.00 O ATOM 379 CB ALA A 27 -1.664 1.470 -3.291 1.00 0.00 C ATOM 0 H ALA A 27 -1.816 3.985 -3.408 1.00 0.00 H new ATOM 0 HA ALA A 27 0.442 1.981 -3.378 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.489 0.434 -3.583 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.736 1.534 -2.205 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.595 1.820 -3.737 1.00 0.00 H new ATOM 385 N THR A 28 -0.970 3.287 -5.904 1.00 0.00 N ATOM 386 CA THR A 28 -0.918 3.388 -7.381 1.00 0.00 C ATOM 387 C THR A 28 0.303 4.221 -7.777 1.00 0.00 C ATOM 388 O THR A 28 0.814 4.122 -8.874 1.00 0.00 O ATOM 389 CB THR A 28 -2.220 4.098 -7.762 1.00 0.00 C ATOM 390 OG1 THR A 28 -3.270 3.146 -7.850 1.00 0.00 O ATOM 391 CG2 THR A 28 -2.050 4.797 -9.108 1.00 0.00 C ATOM 0 H THR A 28 -1.484 4.036 -5.441 1.00 0.00 H new ATOM 0 HA THR A 28 -0.828 2.425 -7.883 1.00 0.00 H new ATOM 0 HB THR A 28 -2.464 4.839 -7.000 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.104 3.600 -8.092 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.978 5.301 -9.376 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.246 5.530 -9.038 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.804 4.060 -9.872 1.00 0.00 H new ATOM 399 N TYR A 29 0.777 5.034 -6.874 1.00 0.00 N ATOM 400 CA TYR A 29 1.970 5.871 -7.173 1.00 0.00 C ATOM 401 C TYR A 29 3.216 5.184 -6.622 1.00 0.00 C ATOM 402 O TYR A 29 4.309 5.356 -7.121 1.00 0.00 O ATOM 403 CB TYR A 29 1.718 7.192 -6.448 1.00 0.00 C ATOM 404 CG TYR A 29 2.970 8.033 -6.486 1.00 0.00 C ATOM 405 CD1 TYR A 29 3.759 8.064 -7.642 1.00 0.00 C ATOM 406 CD2 TYR A 29 3.345 8.782 -5.363 1.00 0.00 C ATOM 407 CE1 TYR A 29 4.922 8.841 -7.677 1.00 0.00 C ATOM 408 CE2 TYR A 29 4.508 9.561 -5.398 1.00 0.00 C ATOM 409 CZ TYR A 29 5.297 9.591 -6.555 1.00 0.00 C ATOM 410 OH TYR A 29 6.444 10.358 -6.589 1.00 0.00 O ATOM 0 H TYR A 29 0.387 5.154 -5.939 1.00 0.00 H new ATOM 0 HA TYR A 29 2.125 6.024 -8.241 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.893 7.727 -6.920 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.426 7.002 -5.415 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.470 7.487 -8.508 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.737 8.759 -4.471 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.531 8.863 -8.569 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.797 10.139 -4.533 1.00 0.00 H new ATOM 0 HH TYR A 29 6.557 10.815 -5.730 1.00 0.00 H new ATOM 420 N THR A 30 3.052 4.403 -5.592 1.00 0.00 N ATOM 421 CA THR A 30 4.220 3.698 -5.003 1.00 0.00 C ATOM 422 C THR A 30 4.264 2.240 -5.491 1.00 0.00 C ATOM 423 O THR A 30 5.264 1.565 -5.351 1.00 0.00 O ATOM 424 CB THR A 30 4.017 3.801 -3.485 1.00 0.00 C ATOM 425 OG1 THR A 30 5.281 3.918 -2.851 1.00 0.00 O ATOM 426 CG2 THR A 30 3.294 2.567 -2.950 1.00 0.00 C ATOM 0 H THR A 30 2.159 4.223 -5.133 1.00 0.00 H new ATOM 0 HA THR A 30 5.174 4.134 -5.298 1.00 0.00 H new ATOM 0 HB THR A 30 3.408 4.680 -3.272 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.522 4.865 -2.775 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.161 2.662 -1.872 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.319 2.480 -3.430 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.885 1.677 -3.166 1.00 0.00 H new ATOM 434 N GLY A 31 3.201 1.757 -6.081 1.00 0.00 N ATOM 435 CA GLY A 31 3.212 0.353 -6.593 1.00 0.00 C ATOM 436 C GLY A 31 2.264 -0.536 -5.779 1.00 0.00 C ATOM 437 O GLY A 31 1.614 -1.409 -6.318 1.00 0.00 O ATOM 0 H GLY A 31 2.332 2.269 -6.230 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.916 0.342 -7.642 1.00 0.00 H new ATOM 0 HA3 GLY A 31 4.224 -0.048 -6.544 1.00 0.00 H new ATOM 441 N CYS A 32 2.188 -0.338 -4.490 1.00 0.00 N ATOM 442 CA CYS A 32 1.286 -1.192 -3.658 1.00 0.00 C ATOM 443 C CYS A 32 -0.096 -1.312 -4.309 1.00 0.00 C ATOM 444 O CYS A 32 -0.369 -0.709 -5.326 1.00 0.00 O ATOM 445 CB CYS A 32 1.187 -0.475 -2.311 1.00 0.00 C ATOM 446 SG CYS A 32 0.641 -1.652 -1.046 1.00 0.00 S ATOM 0 H CYS A 32 2.708 0.374 -3.978 1.00 0.00 H new ATOM 0 HA CYS A 32 1.669 -2.207 -3.552 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.154 -0.053 -2.038 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.485 0.356 -2.379 1.00 0.00 H new ATOM 451 N ILE A 33 -0.973 -2.091 -3.734 1.00 0.00 N ATOM 452 CA ILE A 33 -2.332 -2.246 -4.331 1.00 0.00 C ATOM 453 C ILE A 33 -3.402 -2.240 -3.235 1.00 0.00 C ATOM 454 O ILE A 33 -3.141 -2.576 -2.096 1.00 0.00 O ATOM 455 CB ILE A 33 -2.304 -3.601 -5.038 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.291 -4.720 -3.993 1.00 0.00 C ATOM 457 CG2 ILE A 33 -1.049 -3.701 -5.904 1.00 0.00 C ATOM 458 CD1 ILE A 33 -2.495 -6.067 -4.687 1.00 0.00 C ATOM 0 H ILE A 33 -0.809 -2.625 -2.880 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.573 -1.432 -5.014 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.188 -3.699 -5.668 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.344 -4.717 -3.453 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.078 -4.555 -3.258 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.030 -4.668 -6.407 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.056 -2.904 -6.648 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.164 -3.602 -5.275 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.486 -6.864 -3.944 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.453 -6.067 -5.207 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.692 -6.231 -5.405 1.00 0.00 H new ATOM 470 N ILE A 34 -4.606 -1.867 -3.572 1.00 0.00 N ATOM 471 CA ILE A 34 -5.695 -1.847 -2.554 1.00 0.00 C ATOM 472 C ILE A 34 -6.604 -3.063 -2.736 1.00 0.00 C ATOM 473 O ILE A 34 -6.530 -3.761 -3.728 1.00 0.00 O ATOM 474 CB ILE A 34 -6.471 -0.560 -2.822 1.00 0.00 C ATOM 475 CG1 ILE A 34 -5.490 0.597 -2.996 1.00 0.00 C ATOM 476 CG2 ILE A 34 -7.398 -0.266 -1.641 1.00 0.00 C ATOM 477 CD1 ILE A 34 -4.806 0.894 -1.660 1.00 0.00 C ATOM 0 H ILE A 34 -4.883 -1.575 -4.509 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.307 -1.883 -1.536 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.064 -0.676 -3.729 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.744 0.345 -3.750 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.016 1.483 -3.352 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.952 0.653 -1.833 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.098 -1.092 -1.514 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.805 -0.150 -0.734 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.106 1.720 -1.785 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.558 1.165 -0.919 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.266 0.009 -1.323 1.00 0.00 H new ATOM 489 N ILE A 35 -7.461 -3.322 -1.790 1.00 0.00 N ATOM 490 CA ILE A 35 -8.372 -4.496 -1.912 1.00 0.00 C ATOM 491 C ILE A 35 -9.600 -4.311 -1.020 1.00 0.00 C ATOM 492 O ILE A 35 -9.508 -3.765 0.061 1.00 0.00 O ATOM 493 CB ILE A 35 -7.544 -5.689 -1.435 1.00 0.00 C ATOM 494 CG1 ILE A 35 -6.929 -5.367 -0.071 1.00 0.00 C ATOM 495 CG2 ILE A 35 -6.427 -5.975 -2.440 1.00 0.00 C ATOM 496 CD1 ILE A 35 -6.297 -6.630 0.517 1.00 0.00 C ATOM 0 H ILE A 35 -7.571 -2.773 -0.937 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.736 -4.629 -2.931 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.187 -6.565 -1.350 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.176 -4.586 -0.175 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.695 -4.983 0.603 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.838 -6.826 -2.097 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.862 -6.203 -3.413 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.783 -5.100 -2.527 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -5.859 -6.400 1.488 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.062 -7.398 0.636 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.519 -6.994 -0.154 1.00 0.00 H new ATOM 508 N PRO A 36 -10.715 -4.781 -1.508 1.00 0.00 N ATOM 509 CA PRO A 36 -11.982 -4.679 -0.748 1.00 0.00 C ATOM 510 C PRO A 36 -11.968 -5.658 0.428 1.00 0.00 C ATOM 511 O PRO A 36 -12.756 -5.556 1.346 1.00 0.00 O ATOM 512 CB PRO A 36 -13.047 -5.064 -1.771 1.00 0.00 C ATOM 513 CG PRO A 36 -12.331 -5.912 -2.774 1.00 0.00 C ATOM 514 CD PRO A 36 -10.897 -5.449 -2.801 1.00 0.00 C ATOM 0 HA PRO A 36 -12.154 -3.691 -0.321 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.865 -5.612 -1.303 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.482 -4.181 -2.239 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.391 -6.965 -2.501 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.787 -5.812 -3.759 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.209 -6.287 -2.918 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.713 -4.768 -3.632 1.00 0.00 H new ATOM 522 N GLY A 37 -11.070 -6.606 0.406 1.00 0.00 N ATOM 523 CA GLY A 37 -10.995 -7.589 1.519 1.00 0.00 C ATOM 524 C GLY A 37 -9.889 -7.170 2.483 1.00 0.00 C ATOM 525 O GLY A 37 -9.706 -6.003 2.767 1.00 0.00 O ATOM 0 H GLY A 37 -10.385 -6.740 -0.338 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.950 -7.639 2.042 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.794 -8.586 1.127 1.00 0.00 H new ATOM 529 N ALA A 38 -9.152 -8.113 2.988 1.00 0.00 N ATOM 530 CA ALA A 38 -8.054 -7.770 3.940 1.00 0.00 C ATOM 531 C ALA A 38 -7.255 -9.017 4.321 1.00 0.00 C ATOM 532 O ALA A 38 -6.647 -9.080 5.372 1.00 0.00 O ATOM 533 CB ALA A 38 -8.767 -7.214 5.162 1.00 0.00 C ATOM 0 H ALA A 38 -9.258 -9.107 2.786 1.00 0.00 H new ATOM 0 HA ALA A 38 -7.345 -7.064 3.508 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -8.032 -6.935 5.917 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -9.346 -6.336 4.877 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -9.435 -7.972 5.570 1.00 0.00 H new ATOM 539 N THR A 39 -7.253 -10.008 3.483 1.00 0.00 N ATOM 540 CA THR A 39 -6.495 -11.251 3.803 1.00 0.00 C ATOM 541 C THR A 39 -5.105 -11.209 3.181 1.00 0.00 C ATOM 542 O THR A 39 -4.222 -11.956 3.549 1.00 0.00 O ATOM 543 CB THR A 39 -7.323 -12.389 3.212 1.00 0.00 C ATOM 544 OG1 THR A 39 -6.848 -13.631 3.713 1.00 0.00 O ATOM 545 CG2 THR A 39 -7.193 -12.364 1.694 1.00 0.00 C ATOM 0 H THR A 39 -7.743 -10.015 2.588 1.00 0.00 H new ATOM 0 HA THR A 39 -6.348 -11.374 4.876 1.00 0.00 H new ATOM 0 HB THR A 39 -8.370 -12.267 3.491 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.381 -14.362 3.335 1.00 0.00 H new ATOM 0 HG21 THR A 39 -7.782 -13.175 1.265 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.557 -11.410 1.313 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.146 -12.490 1.416 1.00 0.00 H new ATOM 553 N CYS A 40 -4.919 -10.324 2.257 1.00 0.00 N ATOM 554 CA CYS A 40 -3.594 -10.178 1.579 1.00 0.00 C ATOM 555 C CYS A 40 -3.109 -11.523 1.016 1.00 0.00 C ATOM 556 O CYS A 40 -2.970 -12.488 1.739 1.00 0.00 O ATOM 557 CB CYS A 40 -2.649 -9.677 2.669 1.00 0.00 C ATOM 558 SG CYS A 40 -2.967 -7.921 2.982 1.00 0.00 S ATOM 0 H CYS A 40 -5.637 -9.678 1.929 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.645 -9.495 0.731 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.793 -10.253 3.583 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.613 -9.821 2.362 1.00 0.00 H new ATOM 563 N PRO A 41 -2.858 -11.540 -0.267 1.00 0.00 N ATOM 564 CA PRO A 41 -2.378 -12.779 -0.929 1.00 0.00 C ATOM 565 C PRO A 41 -0.936 -13.088 -0.513 1.00 0.00 C ATOM 566 O PRO A 41 -0.393 -12.473 0.384 1.00 0.00 O ATOM 567 CB PRO A 41 -2.462 -12.446 -2.417 1.00 0.00 C ATOM 568 CG PRO A 41 -2.384 -10.955 -2.485 1.00 0.00 C ATOM 569 CD PRO A 41 -2.989 -10.425 -1.210 1.00 0.00 C ATOM 0 HA PRO A 41 -2.961 -13.661 -0.663 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.646 -12.910 -2.972 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.392 -12.813 -2.852 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.350 -10.627 -2.587 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.924 -10.579 -3.354 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.462 -9.539 -0.856 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.032 -10.141 -1.351 1.00 0.00 H new ATOM 577 N GLY A 42 -0.314 -14.040 -1.153 1.00 0.00 N ATOM 578 CA GLY A 42 1.089 -14.392 -0.789 1.00 0.00 C ATOM 579 C GLY A 42 2.065 -13.519 -1.580 1.00 0.00 C ATOM 580 O GLY A 42 3.241 -13.462 -1.280 1.00 0.00 O ATOM 0 H GLY A 42 -0.716 -14.590 -1.912 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.244 -14.249 0.280 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.276 -15.445 -1.000 1.00 0.00 H new ATOM 584 N ASP A 43 1.592 -12.838 -2.588 1.00 0.00 N ATOM 585 CA ASP A 43 2.503 -11.972 -3.392 1.00 0.00 C ATOM 586 C ASP A 43 2.403 -10.519 -2.922 1.00 0.00 C ATOM 587 O ASP A 43 3.271 -9.709 -3.187 1.00 0.00 O ATOM 588 CB ASP A 43 2.009 -12.109 -4.832 1.00 0.00 C ATOM 589 CG ASP A 43 3.103 -12.749 -5.689 1.00 0.00 C ATOM 590 OD1 ASP A 43 2.983 -12.700 -6.902 1.00 0.00 O ATOM 591 OD2 ASP A 43 4.042 -13.277 -5.117 1.00 0.00 O ATOM 0 H ASP A 43 0.618 -12.843 -2.889 1.00 0.00 H new ATOM 0 HA ASP A 43 3.548 -12.264 -3.291 1.00 0.00 H new ATOM 0 HB2 ASP A 43 1.106 -12.719 -4.861 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.745 -11.130 -5.232 1.00 0.00 H new ATOM 596 N TYR A 44 1.353 -10.182 -2.226 1.00 0.00 N ATOM 597 CA TYR A 44 1.199 -8.782 -1.739 1.00 0.00 C ATOM 598 C TYR A 44 1.148 -8.757 -0.208 1.00 0.00 C ATOM 599 O TYR A 44 0.712 -7.795 0.393 1.00 0.00 O ATOM 600 CB TYR A 44 -0.126 -8.306 -2.330 1.00 0.00 C ATOM 601 CG TYR A 44 -0.145 -8.591 -3.813 1.00 0.00 C ATOM 602 CD1 TYR A 44 -1.351 -8.906 -4.448 1.00 0.00 C ATOM 603 CD2 TYR A 44 1.043 -8.541 -4.552 1.00 0.00 C ATOM 604 CE1 TYR A 44 -1.371 -9.170 -5.822 1.00 0.00 C ATOM 605 CE2 TYR A 44 1.024 -8.806 -5.927 1.00 0.00 C ATOM 606 CZ TYR A 44 -0.184 -9.120 -6.562 1.00 0.00 C ATOM 607 OH TYR A 44 -0.204 -9.382 -7.917 1.00 0.00 O ATOM 0 H TYR A 44 0.595 -10.815 -1.973 1.00 0.00 H new ATOM 0 HA TYR A 44 2.031 -8.144 -2.037 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.958 -8.812 -1.841 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.254 -7.238 -2.152 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -2.267 -8.945 -3.877 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.974 -8.298 -4.062 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.303 -9.412 -6.312 1.00 0.00 H new ATOM 0 HE2 TYR A 44 1.940 -8.768 -6.497 1.00 0.00 H new ATOM 0 HH TYR A 44 0.703 -9.304 -8.279 1.00 0.00 H new ATOM 617 N ALA A 45 1.595 -9.807 0.425 1.00 0.00 N ATOM 618 CA ALA A 45 1.576 -9.844 1.915 1.00 0.00 C ATOM 619 C ALA A 45 2.871 -9.249 2.472 1.00 0.00 C ATOM 620 O ALA A 45 3.357 -9.654 3.510 1.00 0.00 O ATOM 621 CB ALA A 45 1.465 -11.326 2.274 1.00 0.00 C ATOM 0 H ALA A 45 1.973 -10.641 -0.025 1.00 0.00 H new ATOM 0 HA ALA A 45 0.754 -9.263 2.334 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.445 -11.437 3.358 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.548 -11.735 1.850 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.323 -11.864 1.870 1.00 0.00 H new ATOM 627 N ASN A 46 3.433 -8.289 1.789 1.00 0.00 N ATOM 628 CA ASN A 46 4.696 -7.664 2.276 1.00 0.00 C ATOM 629 C ASN A 46 4.488 -6.164 2.503 1.00 0.00 C ATOM 630 O ASN A 46 5.333 -5.560 3.142 1.00 0.00 O ATOM 631 CB ASN A 46 5.712 -7.899 1.156 1.00 0.00 C ATOM 632 CG ASN A 46 6.748 -8.929 1.609 1.00 0.00 C ATOM 633 OD1 ASN A 46 7.905 -8.845 1.247 1.00 0.00 O ATOM 634 ND2 ASN A 46 6.378 -9.906 2.392 1.00 0.00 N ATOM 635 OXT ASN A 46 3.488 -5.648 2.034 1.00 0.00 O ATOM 0 H ASN A 46 3.072 -7.910 0.914 1.00 0.00 H new ATOM 0 HA ASN A 46 5.028 -8.088 3.224 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.204 -8.251 0.258 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.205 -6.962 0.897 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.060 -10.599 2.700 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.407 -9.976 2.696 1.00 0.00 H new TER 642 ASN A 46