USER MOD reduce.3.24.130724 H: found=0, std=0, add=439, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 440 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 22 SER OG : rot -130:sc= 1.06 USER MOD Set 1.2: A 43 SER OG : rot 158:sc= 1.36 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -1.03 K(o=-1,f=-4!) USER MOD Single : A 9 THR OG1 : rot -70:sc= -0.161 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -152:sc= 1.29 (180deg=-0.206) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.106 USER MOD Single : A 26 SER OG : rot 13:sc= 0.862 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 58:sc= 1.23 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ -178:sc= 1.19 (180deg=1.06) USER MOD Single : A 48 LYS NZ :NH3+ 166:sc= 1.26 (180deg=0.784) USER MOD Single : A 52 THR OG1 : rot 89:sc= 0.209 USER MOD Single : A 53 ASN : amide:sc= -0.0887 K(o=-0.089,f=-1.3) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc=-0.00366 X(o=-0.0037,f=-0.36) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= 0.0862 K(o=0.086,f=-2.8!) USER MOD Single : A 65 ASN : amide:sc= -1.64 K(o=-1.6,f=-2.2) USER MOD ----------------------------------------------------------------- ATOM 14 N ALA A 2 0.124 13.276 -6.086 1.00 0.00 N ATOM 15 CA ALA A 2 1.426 12.630 -6.068 1.00 0.00 C ATOM 16 C ALA A 2 2.264 13.126 -4.897 1.00 0.00 C ATOM 17 O ALA A 2 2.621 14.303 -4.826 1.00 0.00 O ATOM 18 CB ALA A 2 2.156 12.871 -7.380 1.00 0.00 C ATOM 0 HA ALA A 2 1.271 11.558 -5.945 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.129 12.381 -7.350 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.569 12.463 -8.203 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.294 13.942 -7.528 1.00 0.00 H new ATOM 24 N THR A 3 2.564 12.220 -3.983 1.00 0.00 N ATOM 25 CA THR A 3 3.380 12.529 -2.820 1.00 0.00 C ATOM 26 C THR A 3 4.692 11.749 -2.863 1.00 0.00 C ATOM 27 O THR A 3 4.705 10.558 -3.168 1.00 0.00 O ATOM 28 CB THR A 3 2.633 12.184 -1.518 1.00 0.00 C ATOM 29 OG1 THR A 3 1.248 11.906 -1.794 1.00 0.00 O ATOM 30 CG2 THR A 3 2.730 13.327 -0.523 1.00 0.00 C ATOM 0 H THR A 3 2.250 11.251 -4.025 1.00 0.00 H new ATOM 0 HA THR A 3 3.591 13.598 -2.840 1.00 0.00 H new ATOM 0 HB THR A 3 3.100 11.299 -1.087 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.786 11.687 -0.958 1.00 0.00 H new ATOM 0 HG21 THR A 3 2.195 13.062 0.389 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.777 13.517 -0.288 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.287 14.224 -0.955 1.00 0.00 H new ATOM 38 N THR A 4 5.792 12.416 -2.558 1.00 0.00 N ATOM 39 CA THR A 4 7.094 11.768 -2.571 1.00 0.00 C ATOM 40 C THR A 4 7.427 11.218 -1.188 1.00 0.00 C ATOM 41 O THR A 4 7.488 11.970 -0.213 1.00 0.00 O ATOM 42 CB THR A 4 8.208 12.736 -3.014 1.00 0.00 C ATOM 43 OG1 THR A 4 7.641 13.894 -3.648 1.00 0.00 O ATOM 44 CG2 THR A 4 9.169 12.047 -3.972 1.00 0.00 C ATOM 0 H THR A 4 5.811 13.402 -2.299 1.00 0.00 H new ATOM 0 HA THR A 4 7.041 10.951 -3.291 1.00 0.00 H new ATOM 0 HB THR A 4 8.759 13.048 -2.127 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.359 14.501 -3.923 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.948 12.748 -4.273 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.624 11.189 -3.477 1.00 0.00 H new ATOM 0 HG23 THR A 4 8.624 11.710 -4.854 1.00 0.00 H new ATOM 52 N ILE A 5 7.619 9.909 -1.104 1.00 0.00 N ATOM 53 CA ILE A 5 7.918 9.273 0.171 1.00 0.00 C ATOM 54 C ILE A 5 9.415 9.009 0.319 1.00 0.00 C ATOM 55 O ILE A 5 10.161 9.017 -0.667 1.00 0.00 O ATOM 56 CB ILE A 5 7.128 7.958 0.357 1.00 0.00 C ATOM 57 CG1 ILE A 5 7.681 6.848 -0.536 1.00 0.00 C ATOM 58 CG2 ILE A 5 5.652 8.177 0.067 1.00 0.00 C ATOM 59 CD1 ILE A 5 7.575 5.474 0.090 1.00 0.00 C ATOM 0 H ILE A 5 7.574 9.270 -1.898 1.00 0.00 H new ATOM 0 HA ILE A 5 7.606 9.968 0.951 1.00 0.00 H new ATOM 0 HB ILE A 5 7.242 7.646 1.395 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.143 6.851 -1.484 1.00 0.00 H new ATOM 0 HG13 ILE A 5 8.726 7.058 -0.762 1.00 0.00 H new ATOM 0 HG21 ILE A 5 5.112 7.240 0.203 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.255 8.928 0.750 1.00 0.00 H new ATOM 0 HG23 ILE A 5 5.530 8.520 -0.960 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.984 4.730 -0.594 1.00 0.00 H new ATOM 0 HD12 ILE A 5 8.136 5.456 1.024 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.528 5.245 0.290 1.00 0.00 H new ATOM 71 N GLY A 6 9.844 8.771 1.552 1.00 0.00 N ATOM 72 CA GLY A 6 11.255 8.595 1.828 1.00 0.00 C ATOM 73 C GLY A 6 11.663 7.137 1.917 1.00 0.00 C ATOM 74 O GLY A 6 10.993 6.266 1.359 1.00 0.00 O ATOM 0 H GLY A 6 9.237 8.697 2.368 1.00 0.00 H new ATOM 0 HA2 GLY A 6 11.836 9.082 1.045 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.501 9.094 2.765 1.00 0.00 H new ATOM 78 N PRO A 7 12.771 6.841 2.617 1.00 0.00 N ATOM 79 CA PRO A 7 13.267 5.471 2.766 1.00 0.00 C ATOM 80 C PRO A 7 12.485 4.680 3.811 1.00 0.00 C ATOM 81 O PRO A 7 12.358 3.457 3.712 1.00 0.00 O ATOM 82 CB PRO A 7 14.716 5.673 3.210 1.00 0.00 C ATOM 83 CG PRO A 7 14.720 6.982 3.926 1.00 0.00 C ATOM 84 CD PRO A 7 13.651 7.825 3.280 1.00 0.00 C ATOM 0 HA PRO A 7 13.165 4.893 1.847 1.00 0.00 H new ATOM 0 HB2 PRO A 7 15.045 4.865 3.863 1.00 0.00 H new ATOM 0 HB3 PRO A 7 15.392 5.688 2.355 1.00 0.00 H new ATOM 0 HG2 PRO A 7 14.517 6.844 4.988 1.00 0.00 H new ATOM 0 HG3 PRO A 7 15.694 7.464 3.848 1.00 0.00 H new ATOM 0 HD2 PRO A 7 13.106 8.414 4.018 1.00 0.00 H new ATOM 0 HD3 PRO A 7 14.076 8.527 2.563 1.00 0.00 H new ATOM 92 N ASN A 8 11.956 5.381 4.801 1.00 0.00 N ATOM 93 CA ASN A 8 11.155 4.758 5.841 1.00 0.00 C ATOM 94 C ASN A 8 10.056 5.711 6.295 1.00 0.00 C ATOM 95 O ASN A 8 10.209 6.460 7.256 1.00 0.00 O ATOM 96 CB ASN A 8 12.022 4.305 7.031 1.00 0.00 C ATOM 97 CG ASN A 8 12.850 5.419 7.651 1.00 0.00 C ATOM 98 OD1 ASN A 8 13.679 6.044 6.986 1.00 0.00 O ATOM 99 ND2 ASN A 8 12.641 5.663 8.936 1.00 0.00 N ATOM 0 H ASN A 8 12.069 6.389 4.906 1.00 0.00 H new ATOM 0 HA ASN A 8 10.693 3.864 5.424 1.00 0.00 H new ATOM 0 HB2 ASN A 8 11.375 3.878 7.797 1.00 0.00 H new ATOM 0 HB3 ASN A 8 12.691 3.511 6.699 1.00 0.00 H new ATOM 0 HD21 ASN A 8 13.176 6.391 9.410 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.945 5.123 9.451 1.00 0.00 H new ATOM 106 N THR A 9 8.944 5.689 5.577 1.00 0.00 N ATOM 107 CA THR A 9 7.818 6.554 5.898 1.00 0.00 C ATOM 108 C THR A 9 7.029 5.994 7.076 1.00 0.00 C ATOM 109 O THR A 9 6.444 6.740 7.861 1.00 0.00 O ATOM 110 CB THR A 9 6.894 6.720 4.678 1.00 0.00 C ATOM 111 OG1 THR A 9 7.639 6.470 3.476 1.00 0.00 O ATOM 112 CG2 THR A 9 6.296 8.122 4.634 1.00 0.00 C ATOM 0 H THR A 9 8.796 5.083 4.770 1.00 0.00 H new ATOM 0 HA THR A 9 8.212 7.532 6.173 1.00 0.00 H new ATOM 0 HB THR A 9 6.077 6.003 4.760 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.277 7.199 3.329 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.647 8.214 3.763 1.00 0.00 H new ATOM 0 HG22 THR A 9 5.715 8.298 5.539 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.098 8.858 4.568 1.00 0.00 H new ATOM 120 N CYS A 10 7.040 4.678 7.210 1.00 0.00 N ATOM 121 CA CYS A 10 6.396 4.022 8.336 1.00 0.00 C ATOM 122 C CYS A 10 7.307 2.930 8.885 1.00 0.00 C ATOM 123 O CYS A 10 8.176 3.211 9.711 1.00 0.00 O ATOM 124 CB CYS A 10 5.033 3.449 7.932 1.00 0.00 C ATOM 125 SG CYS A 10 3.620 4.278 8.733 1.00 0.00 S ATOM 0 H CYS A 10 7.489 4.042 6.551 1.00 0.00 H new ATOM 0 HA CYS A 10 6.221 4.760 9.119 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.923 3.527 6.850 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.008 2.388 8.179 1.00 0.00 H new ATOM 130 N SER A 11 7.120 1.698 8.406 1.00 0.00 N ATOM 131 CA SER A 11 7.965 0.572 8.795 1.00 0.00 C ATOM 132 C SER A 11 7.915 0.330 10.306 1.00 0.00 C ATOM 133 O SER A 11 8.949 0.272 10.972 1.00 0.00 O ATOM 134 CB SER A 11 9.408 0.810 8.325 1.00 0.00 C ATOM 135 OG SER A 11 9.430 1.502 7.081 1.00 0.00 O ATOM 0 H SER A 11 6.384 1.456 7.743 1.00 0.00 H new ATOM 0 HA SER A 11 7.581 -0.326 8.310 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.949 1.386 9.076 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.924 -0.145 8.224 1.00 0.00 H new ATOM 0 HG SER A 11 10.359 1.644 6.802 1.00 0.00 H new ATOM 141 N ILE A 12 6.700 0.202 10.839 1.00 0.00 N ATOM 142 CA ILE A 12 6.506 -0.103 12.256 1.00 0.00 C ATOM 143 C ILE A 12 7.104 -1.473 12.576 1.00 0.00 C ATOM 144 O ILE A 12 8.073 -1.586 13.325 1.00 0.00 O ATOM 145 CB ILE A 12 5.004 -0.073 12.632 1.00 0.00 C ATOM 146 CG1 ILE A 12 4.456 1.351 12.507 1.00 0.00 C ATOM 147 CG2 ILE A 12 4.780 -0.602 14.043 1.00 0.00 C ATOM 148 CD1 ILE A 12 3.384 1.502 11.452 1.00 0.00 C ATOM 0 H ILE A 12 5.834 0.305 10.310 1.00 0.00 H new ATOM 0 HA ILE A 12 7.015 0.659 12.846 1.00 0.00 H new ATOM 0 HB ILE A 12 4.469 -0.722 11.939 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.051 1.660 13.470 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.278 2.028 12.275 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.716 -0.569 14.279 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.134 -1.631 14.106 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.329 0.015 14.754 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.046 2.538 11.423 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.790 1.225 10.479 1.00 0.00 H new ATOM 0 HD13 ILE A 12 2.543 0.852 11.692 1.00 0.00 H new ATOM 160 N ASP A 13 6.513 -2.507 12.001 1.00 0.00 N ATOM 161 CA ASP A 13 7.092 -3.843 12.039 1.00 0.00 C ATOM 162 C ASP A 13 7.395 -4.279 10.616 1.00 0.00 C ATOM 163 O ASP A 13 8.546 -4.287 10.187 1.00 0.00 O ATOM 164 CB ASP A 13 6.144 -4.838 12.713 1.00 0.00 C ATOM 165 CG ASP A 13 6.654 -6.264 12.628 1.00 0.00 C ATOM 166 OD1 ASP A 13 7.602 -6.600 13.364 1.00 0.00 O ATOM 167 OD2 ASP A 13 6.110 -7.050 11.822 1.00 0.00 O ATOM 0 H ASP A 13 5.627 -2.448 11.499 1.00 0.00 H new ATOM 0 HA ASP A 13 8.010 -3.821 12.626 1.00 0.00 H new ATOM 0 HB2 ASP A 13 6.015 -4.562 13.760 1.00 0.00 H new ATOM 0 HB3 ASP A 13 5.162 -4.777 12.244 1.00 0.00 H new ATOM 172 N ASP A 14 6.350 -4.628 9.886 1.00 0.00 N ATOM 173 CA ASP A 14 6.459 -4.844 8.454 1.00 0.00 C ATOM 174 C ASP A 14 5.399 -4.012 7.749 1.00 0.00 C ATOM 175 O ASP A 14 4.979 -4.310 6.632 1.00 0.00 O ATOM 176 CB ASP A 14 6.310 -6.324 8.102 1.00 0.00 C ATOM 177 CG ASP A 14 7.224 -6.727 6.964 1.00 0.00 C ATOM 178 OD1 ASP A 14 7.830 -5.832 6.333 1.00 0.00 O ATOM 179 OD2 ASP A 14 7.349 -7.940 6.697 1.00 0.00 O ATOM 0 H ASP A 14 5.413 -4.768 10.263 1.00 0.00 H new ATOM 0 HA ASP A 14 7.449 -4.534 8.121 1.00 0.00 H new ATOM 0 HB2 ASP A 14 6.534 -6.930 8.980 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.275 -6.530 7.827 1.00 0.00 H new ATOM 184 N TYR A 15 4.970 -2.959 8.433 1.00 0.00 N ATOM 185 CA TYR A 15 3.966 -2.047 7.908 1.00 0.00 C ATOM 186 C TYR A 15 4.615 -1.060 6.945 1.00 0.00 C ATOM 187 O TYR A 15 5.034 0.032 7.343 1.00 0.00 O ATOM 188 CB TYR A 15 3.285 -1.296 9.057 1.00 0.00 C ATOM 189 CG TYR A 15 2.048 -1.980 9.605 1.00 0.00 C ATOM 190 CD1 TYR A 15 1.671 -3.242 9.167 1.00 0.00 C ATOM 191 CD2 TYR A 15 1.256 -1.357 10.560 1.00 0.00 C ATOM 192 CE1 TYR A 15 0.541 -3.863 9.662 1.00 0.00 C ATOM 193 CE2 TYR A 15 0.126 -1.972 11.061 1.00 0.00 C ATOM 194 CZ TYR A 15 -0.227 -3.224 10.608 1.00 0.00 C ATOM 195 OH TYR A 15 -1.355 -3.838 11.103 1.00 0.00 O ATOM 0 H TYR A 15 5.308 -2.715 9.364 1.00 0.00 H new ATOM 0 HA TYR A 15 3.211 -2.621 7.370 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.003 -1.167 9.867 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.011 -0.299 8.712 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.272 -3.747 8.426 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.528 -0.375 10.917 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.262 -4.845 9.309 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.478 -1.474 11.805 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.783 -3.253 11.763 1.00 0.00 H new ATOM 205 N LYS A 16 4.710 -1.461 5.689 1.00 0.00 N ATOM 206 CA LYS A 16 5.360 -0.657 4.664 1.00 0.00 C ATOM 207 C LYS A 16 4.434 0.461 4.197 1.00 0.00 C ATOM 208 O LYS A 16 3.226 0.411 4.433 1.00 0.00 O ATOM 209 CB LYS A 16 5.760 -1.537 3.473 1.00 0.00 C ATOM 210 CG LYS A 16 6.490 -2.806 3.867 1.00 0.00 C ATOM 211 CD LYS A 16 6.299 -3.897 2.830 1.00 0.00 C ATOM 212 CE LYS A 16 6.095 -5.253 3.483 1.00 0.00 C ATOM 213 NZ LYS A 16 7.379 -5.972 3.676 1.00 0.00 N ATOM 0 H LYS A 16 4.341 -2.349 5.350 1.00 0.00 H new ATOM 0 HA LYS A 16 6.258 -0.212 5.093 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.864 -1.804 2.913 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.394 -0.958 2.802 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.553 -2.595 3.984 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.125 -3.153 4.834 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.439 -3.660 2.204 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.169 -3.934 2.175 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.604 -5.122 4.447 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.430 -5.857 2.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.208 -6.998 3.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.037 -5.720 2.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.793 -5.703 4.591 1.00 0.00 H new ATOM 227 N PRO A 17 4.987 1.496 3.548 1.00 0.00 N ATOM 228 CA PRO A 17 4.199 2.583 2.980 1.00 0.00 C ATOM 229 C PRO A 17 3.574 2.175 1.655 1.00 0.00 C ATOM 230 O PRO A 17 4.137 2.404 0.586 1.00 0.00 O ATOM 231 CB PRO A 17 5.217 3.715 2.769 1.00 0.00 C ATOM 232 CG PRO A 17 6.513 3.211 3.321 1.00 0.00 C ATOM 233 CD PRO A 17 6.418 1.714 3.331 1.00 0.00 C ATOM 0 HA PRO A 17 3.371 2.873 3.627 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.313 3.962 1.712 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.902 4.624 3.281 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.351 3.542 2.708 1.00 0.00 H new ATOM 0 HG3 PRO A 17 6.682 3.596 4.327 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.758 1.278 2.392 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.022 1.273 4.124 1.00 0.00 H new ATOM 241 N TYR A 18 2.417 1.552 1.739 1.00 0.00 N ATOM 242 CA TYR A 18 1.720 1.074 0.566 1.00 0.00 C ATOM 243 C TYR A 18 0.884 2.185 -0.061 1.00 0.00 C ATOM 244 O TYR A 18 0.274 2.992 0.641 1.00 0.00 O ATOM 245 CB TYR A 18 0.816 -0.092 0.951 1.00 0.00 C ATOM 246 CG TYR A 18 1.501 -1.436 1.011 1.00 0.00 C ATOM 247 CD1 TYR A 18 2.284 -1.783 2.097 1.00 0.00 C ATOM 248 CD2 TYR A 18 1.349 -2.364 -0.013 1.00 0.00 C ATOM 249 CE1 TYR A 18 2.900 -3.016 2.168 1.00 0.00 C ATOM 250 CE2 TYR A 18 1.958 -3.603 0.052 1.00 0.00 C ATOM 251 CZ TYR A 18 2.736 -3.922 1.144 1.00 0.00 C ATOM 252 OH TYR A 18 3.342 -5.156 1.216 1.00 0.00 O ATOM 0 H TYR A 18 1.936 1.364 2.619 1.00 0.00 H new ATOM 0 HA TYR A 18 2.458 0.744 -0.165 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.373 0.117 1.925 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.003 -0.150 0.234 1.00 0.00 H new ATOM 0 HD1 TYR A 18 2.416 -1.077 2.903 1.00 0.00 H new ATOM 0 HD2 TYR A 18 0.746 -2.113 -0.873 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.508 -3.269 3.024 1.00 0.00 H new ATOM 0 HE2 TYR A 18 1.825 -4.317 -0.748 1.00 0.00 H new ATOM 0 HH TYR A 18 3.124 -5.675 0.413 1.00 0.00 H new ATOM 262 N CYS A 19 0.873 2.229 -1.382 1.00 0.00 N ATOM 263 CA CYS A 19 0.027 3.157 -2.114 1.00 0.00 C ATOM 264 C CYS A 19 -1.346 2.533 -2.311 1.00 0.00 C ATOM 265 O CYS A 19 -1.546 1.737 -3.232 1.00 0.00 O ATOM 266 CB CYS A 19 0.650 3.490 -3.472 1.00 0.00 C ATOM 267 SG CYS A 19 0.837 5.271 -3.789 1.00 0.00 S ATOM 0 H CYS A 19 1.446 1.627 -1.974 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.069 4.081 -1.544 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.629 3.016 -3.536 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.033 3.055 -4.259 1.00 0.00 H new ATOM 272 N CYS A 20 -2.284 2.872 -1.439 1.00 0.00 N ATOM 273 CA CYS A 20 -3.583 2.218 -1.442 1.00 0.00 C ATOM 274 C CYS A 20 -4.632 3.039 -2.161 1.00 0.00 C ATOM 275 O CYS A 20 -4.931 4.173 -1.777 1.00 0.00 O ATOM 276 CB CYS A 20 -4.045 1.929 -0.014 1.00 0.00 C ATOM 277 SG CYS A 20 -3.689 0.231 0.527 1.00 0.00 S ATOM 0 H CYS A 20 -2.171 3.591 -0.725 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.464 1.279 -1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.560 2.629 0.666 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.118 2.108 0.057 1.00 0.00 H new ATOM 282 N GLN A 21 -5.183 2.457 -3.212 1.00 0.00 N ATOM 283 CA GLN A 21 -6.325 3.030 -3.886 1.00 0.00 C ATOM 284 C GLN A 21 -7.531 2.941 -2.957 1.00 0.00 C ATOM 285 O GLN A 21 -8.027 1.851 -2.658 1.00 0.00 O ATOM 286 CB GLN A 21 -6.580 2.300 -5.213 1.00 0.00 C ATOM 287 CG GLN A 21 -8.048 2.173 -5.593 1.00 0.00 C ATOM 288 CD GLN A 21 -8.277 2.224 -7.090 1.00 0.00 C ATOM 289 OE1 GLN A 21 -7.966 1.275 -7.809 1.00 0.00 O ATOM 290 NE2 GLN A 21 -8.832 3.327 -7.568 1.00 0.00 N ATOM 0 H GLN A 21 -4.852 1.581 -3.616 1.00 0.00 H new ATOM 0 HA GLN A 21 -6.138 4.077 -4.124 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -6.056 2.828 -6.010 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -6.146 1.302 -5.153 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -8.439 1.233 -5.203 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.612 2.975 -5.117 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -9.075 4.091 -6.937 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -9.017 3.413 -8.567 1.00 0.00 H new ATOM 299 N SER A 22 -7.955 4.086 -2.458 1.00 0.00 N ATOM 300 CA SER A 22 -9.076 4.137 -1.546 1.00 0.00 C ATOM 301 C SER A 22 -10.380 4.065 -2.325 1.00 0.00 C ATOM 302 O SER A 22 -10.826 5.051 -2.920 1.00 0.00 O ATOM 303 CB SER A 22 -9.002 5.408 -0.701 1.00 0.00 C ATOM 304 OG SER A 22 -7.657 5.677 -0.333 1.00 0.00 O ATOM 0 H SER A 22 -7.538 4.993 -2.670 1.00 0.00 H new ATOM 0 HA SER A 22 -9.037 3.281 -0.872 1.00 0.00 H new ATOM 0 HB2 SER A 22 -9.408 6.250 -1.262 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.615 5.295 0.193 1.00 0.00 H new ATOM 0 HG SER A 22 -7.608 5.840 0.632 1.00 0.00 H new ATOM 310 N MET A 23 -10.982 2.887 -2.321 1.00 0.00 N ATOM 311 CA MET A 23 -12.182 2.640 -3.102 1.00 0.00 C ATOM 312 C MET A 23 -13.396 3.211 -2.387 1.00 0.00 C ATOM 313 O MET A 23 -13.620 2.942 -1.207 1.00 0.00 O ATOM 314 CB MET A 23 -12.368 1.140 -3.341 1.00 0.00 C ATOM 315 CG MET A 23 -11.153 0.463 -3.955 1.00 0.00 C ATOM 316 SD MET A 23 -11.518 -1.188 -4.583 1.00 0.00 S ATOM 317 CE MET A 23 -10.594 -1.172 -6.118 1.00 0.00 C ATOM 0 H MET A 23 -10.657 2.084 -1.783 1.00 0.00 H new ATOM 0 HA MET A 23 -12.075 3.133 -4.068 1.00 0.00 H new ATOM 0 HB2 MET A 23 -12.602 0.656 -2.393 1.00 0.00 H new ATOM 0 HB3 MET A 23 -13.226 0.989 -3.996 1.00 0.00 H new ATOM 0 HG2 MET A 23 -10.771 1.080 -4.768 1.00 0.00 H new ATOM 0 HG3 MET A 23 -10.363 0.396 -3.207 1.00 0.00 H new ATOM 0 HE1 MET A 23 -10.718 -2.128 -6.627 1.00 0.00 H new ATOM 0 HE2 MET A 23 -10.963 -0.370 -6.757 1.00 0.00 H new ATOM 0 HE3 MET A 23 -9.538 -1.009 -5.905 1.00 0.00 H new ATOM 327 N SER A 24 -14.158 4.015 -3.104 1.00 0.00 N ATOM 328 CA SER A 24 -15.322 4.675 -2.543 1.00 0.00 C ATOM 329 C SER A 24 -16.526 3.737 -2.513 1.00 0.00 C ATOM 330 O SER A 24 -17.440 3.905 -1.703 1.00 0.00 O ATOM 331 CB SER A 24 -15.635 5.915 -3.376 1.00 0.00 C ATOM 332 OG SER A 24 -14.611 6.140 -4.335 1.00 0.00 O ATOM 0 H SER A 24 -13.989 4.228 -4.087 1.00 0.00 H new ATOM 0 HA SER A 24 -15.106 4.964 -1.515 1.00 0.00 H new ATOM 0 HB2 SER A 24 -16.593 5.789 -3.881 1.00 0.00 H new ATOM 0 HB3 SER A 24 -15.729 6.784 -2.725 1.00 0.00 H new ATOM 0 HG SER A 24 -14.826 6.937 -4.863 1.00 0.00 H new ATOM 338 N GLY A 25 -16.513 2.740 -3.392 1.00 0.00 N ATOM 339 CA GLY A 25 -17.628 1.817 -3.483 1.00 0.00 C ATOM 340 C GLY A 25 -17.239 0.391 -3.145 1.00 0.00 C ATOM 341 O GLY A 25 -17.951 -0.551 -3.497 1.00 0.00 O ATOM 0 H GLY A 25 -15.750 2.555 -4.043 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -18.419 2.143 -2.808 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -18.038 1.848 -4.493 1.00 0.00 H new ATOM 345 N SER A 26 -16.105 0.226 -2.478 1.00 0.00 N ATOM 346 CA SER A 26 -15.642 -1.095 -2.067 1.00 0.00 C ATOM 347 C SER A 26 -14.678 -0.976 -0.891 1.00 0.00 C ATOM 348 O SER A 26 -13.864 -0.057 -0.837 1.00 0.00 O ATOM 349 CB SER A 26 -14.959 -1.814 -3.237 1.00 0.00 C ATOM 350 OG SER A 26 -15.901 -2.176 -4.232 1.00 0.00 O ATOM 0 H SER A 26 -15.487 0.991 -2.209 1.00 0.00 H new ATOM 0 HA SER A 26 -16.507 -1.681 -1.756 1.00 0.00 H new ATOM 0 HB2 SER A 26 -14.197 -1.167 -3.671 1.00 0.00 H new ATOM 0 HB3 SER A 26 -14.449 -2.706 -2.872 1.00 0.00 H new ATOM 0 HG SER A 26 -16.748 -1.711 -4.066 1.00 0.00 H new ATOM 356 N ALA A 27 -14.779 -1.901 0.051 1.00 0.00 N ATOM 357 CA ALA A 27 -13.896 -1.910 1.210 1.00 0.00 C ATOM 358 C ALA A 27 -12.695 -2.819 0.964 1.00 0.00 C ATOM 359 O ALA A 27 -12.409 -3.724 1.748 1.00 0.00 O ATOM 360 CB ALA A 27 -14.658 -2.340 2.456 1.00 0.00 C ATOM 0 H ALA A 27 -15.464 -2.657 0.037 1.00 0.00 H new ATOM 0 HA ALA A 27 -13.525 -0.898 1.371 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -13.984 -2.341 3.312 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -15.477 -1.644 2.640 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -15.060 -3.343 2.309 1.00 0.00 H new ATOM 366 N SER A 28 -12.000 -2.573 -0.135 1.00 0.00 N ATOM 367 CA SER A 28 -10.828 -3.354 -0.497 1.00 0.00 C ATOM 368 C SER A 28 -9.646 -2.429 -0.761 1.00 0.00 C ATOM 369 O SER A 28 -9.763 -1.467 -1.521 1.00 0.00 O ATOM 370 CB SER A 28 -11.128 -4.199 -1.735 1.00 0.00 C ATOM 371 OG SER A 28 -12.521 -4.209 -2.012 1.00 0.00 O ATOM 0 H SER A 28 -12.230 -1.832 -0.797 1.00 0.00 H new ATOM 0 HA SER A 28 -10.573 -4.019 0.328 1.00 0.00 H new ATOM 0 HB2 SER A 28 -10.585 -3.802 -2.593 1.00 0.00 H new ATOM 0 HB3 SER A 28 -10.776 -5.219 -1.579 1.00 0.00 H new ATOM 0 HG SER A 28 -12.692 -4.754 -2.809 1.00 0.00 H new ATOM 377 N LEU A 29 -8.518 -2.707 -0.130 1.00 0.00 N ATOM 378 CA LEU A 29 -7.345 -1.864 -0.279 1.00 0.00 C ATOM 379 C LEU A 29 -6.501 -2.298 -1.471 1.00 0.00 C ATOM 380 O LEU A 29 -5.611 -3.133 -1.340 1.00 0.00 O ATOM 381 CB LEU A 29 -6.505 -1.899 0.997 1.00 0.00 C ATOM 382 CG LEU A 29 -7.115 -1.169 2.189 1.00 0.00 C ATOM 383 CD1 LEU A 29 -6.248 -1.350 3.426 1.00 0.00 C ATOM 384 CD2 LEU A 29 -7.295 0.306 1.871 1.00 0.00 C ATOM 0 H LEU A 29 -8.390 -3.508 0.489 1.00 0.00 H new ATOM 0 HA LEU A 29 -7.685 -0.844 -0.457 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.336 -2.939 1.275 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.529 -1.463 0.784 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.096 -1.599 2.394 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.699 -0.822 4.267 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.170 -2.411 3.663 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.254 -0.947 3.235 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -7.731 0.813 2.732 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.326 0.750 1.641 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.957 0.415 1.012 1.00 0.00 H new ATOM 396 N GLY A 30 -6.805 -1.742 -2.635 1.00 0.00 N ATOM 397 CA GLY A 30 -5.999 -1.993 -3.817 1.00 0.00 C ATOM 398 C GLY A 30 -4.681 -1.263 -3.721 1.00 0.00 C ATOM 399 O GLY A 30 -4.593 -0.080 -4.042 1.00 0.00 O ATOM 0 H GLY A 30 -7.598 -1.119 -2.784 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.822 -3.063 -3.924 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.537 -1.669 -4.708 1.00 0.00 H new ATOM 403 N CYS A 31 -3.660 -1.964 -3.277 1.00 0.00 N ATOM 404 CA CYS A 31 -2.428 -1.325 -2.865 1.00 0.00 C ATOM 405 C CYS A 31 -1.227 -1.807 -3.665 1.00 0.00 C ATOM 406 O CYS A 31 -1.194 -2.936 -4.160 1.00 0.00 O ATOM 407 CB CYS A 31 -2.203 -1.613 -1.387 1.00 0.00 C ATOM 408 SG CYS A 31 -1.910 -0.144 -0.363 1.00 0.00 S ATOM 0 H CYS A 31 -3.659 -2.980 -3.192 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.525 -0.255 -3.046 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.073 -2.143 -0.998 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.350 -2.284 -1.288 1.00 0.00 H new ATOM 413 N VAL A 32 -0.250 -0.923 -3.799 1.00 0.00 N ATOM 414 CA VAL A 32 1.056 -1.269 -4.344 1.00 0.00 C ATOM 415 C VAL A 32 2.132 -0.800 -3.374 1.00 0.00 C ATOM 416 O VAL A 32 1.984 0.248 -2.751 1.00 0.00 O ATOM 417 CB VAL A 32 1.317 -0.630 -5.730 1.00 0.00 C ATOM 418 CG1 VAL A 32 1.960 -1.644 -6.664 1.00 0.00 C ATOM 419 CG2 VAL A 32 0.035 -0.073 -6.339 1.00 0.00 C ATOM 0 H VAL A 32 -0.340 0.057 -3.532 1.00 0.00 H new ATOM 0 HA VAL A 32 1.080 -2.351 -4.475 1.00 0.00 H new ATOM 0 HB VAL A 32 2.003 0.205 -5.592 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.138 -1.182 -7.635 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.908 -1.978 -6.242 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.295 -2.499 -6.786 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.256 0.368 -7.311 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.689 -0.878 -6.462 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.379 0.690 -5.680 1.00 0.00 H new ATOM 429 N VAL A 33 3.196 -1.574 -3.232 1.00 0.00 N ATOM 430 CA VAL A 33 4.250 -1.246 -2.279 1.00 0.00 C ATOM 431 C VAL A 33 5.029 -0.006 -2.721 1.00 0.00 C ATOM 432 O VAL A 33 5.496 0.080 -3.856 1.00 0.00 O ATOM 433 CB VAL A 33 5.216 -2.440 -2.069 1.00 0.00 C ATOM 434 CG1 VAL A 33 5.704 -2.995 -3.401 1.00 0.00 C ATOM 435 CG2 VAL A 33 6.389 -2.045 -1.183 1.00 0.00 C ATOM 0 H VAL A 33 3.355 -2.431 -3.761 1.00 0.00 H new ATOM 0 HA VAL A 33 3.767 -1.028 -1.327 1.00 0.00 H new ATOM 0 HB VAL A 33 4.661 -3.229 -1.562 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.380 -3.831 -3.221 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.851 -3.337 -3.987 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.231 -2.214 -3.949 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.051 -2.901 -1.052 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.940 -1.229 -1.651 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.018 -1.722 -0.211 1.00 0.00 H new ATOM 445 N GLY A 34 5.128 0.966 -1.823 1.00 0.00 N ATOM 446 CA GLY A 34 5.881 2.168 -2.104 1.00 0.00 C ATOM 447 C GLY A 34 7.211 2.176 -1.380 1.00 0.00 C ATOM 448 O GLY A 34 7.278 1.866 -0.190 1.00 0.00 O ATOM 0 H GLY A 34 4.696 0.940 -0.899 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.050 2.249 -3.178 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.299 3.040 -1.806 1.00 0.00 H new ATOM 452 N VAL A 35 8.270 2.519 -2.094 1.00 0.00 N ATOM 453 CA VAL A 35 9.610 2.517 -1.518 1.00 0.00 C ATOM 454 C VAL A 35 10.313 3.851 -1.746 1.00 0.00 C ATOM 455 O VAL A 35 9.699 4.822 -2.190 1.00 0.00 O ATOM 456 CB VAL A 35 10.482 1.385 -2.100 1.00 0.00 C ATOM 457 CG1 VAL A 35 10.318 0.112 -1.286 1.00 0.00 C ATOM 458 CG2 VAL A 35 10.147 1.141 -3.564 1.00 0.00 C ATOM 0 H VAL A 35 8.231 2.803 -3.073 1.00 0.00 H new ATOM 0 HA VAL A 35 9.485 2.352 -0.448 1.00 0.00 H new ATOM 0 HB VAL A 35 11.526 1.694 -2.042 1.00 0.00 H new ATOM 0 HG11 VAL A 35 10.941 -0.675 -1.712 1.00 0.00 H new ATOM 0 HG12 VAL A 35 10.622 0.297 -0.256 1.00 0.00 H new ATOM 0 HG13 VAL A 35 9.274 -0.201 -1.306 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.775 0.339 -3.952 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.098 0.858 -3.655 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.328 2.052 -4.135 1.00 0.00 H new ATOM 468 N ILE A 36 11.604 3.881 -1.458 1.00 0.00 N ATOM 469 CA ILE A 36 12.401 5.100 -1.563 1.00 0.00 C ATOM 470 C ILE A 36 12.338 5.702 -2.966 1.00 0.00 C ATOM 471 O ILE A 36 12.769 5.082 -3.942 1.00 0.00 O ATOM 472 CB ILE A 36 13.877 4.836 -1.199 1.00 0.00 C ATOM 473 CG1 ILE A 36 13.977 3.759 -0.119 1.00 0.00 C ATOM 474 CG2 ILE A 36 14.545 6.121 -0.732 1.00 0.00 C ATOM 475 CD1 ILE A 36 14.509 2.436 -0.627 1.00 0.00 C ATOM 0 H ILE A 36 12.131 3.066 -1.145 1.00 0.00 H new ATOM 0 HA ILE A 36 11.972 5.810 -0.855 1.00 0.00 H new ATOM 0 HB ILE A 36 14.395 4.480 -2.090 1.00 0.00 H new ATOM 0 HG12 ILE A 36 14.625 4.118 0.681 1.00 0.00 H new ATOM 0 HG13 ILE A 36 12.990 3.601 0.316 1.00 0.00 H new ATOM 0 HG21 ILE A 36 15.586 5.919 -0.479 1.00 0.00 H new ATOM 0 HG22 ILE A 36 14.503 6.863 -1.529 1.00 0.00 H new ATOM 0 HG23 ILE A 36 14.025 6.503 0.147 1.00 0.00 H new ATOM 0 HD11 ILE A 36 14.552 1.721 0.195 1.00 0.00 H new ATOM 0 HD12 ILE A 36 13.850 2.054 -1.406 1.00 0.00 H new ATOM 0 HD13 ILE A 36 15.509 2.579 -1.036 1.00 0.00 H new ATOM 487 N GLY A 37 11.777 6.903 -3.059 1.00 0.00 N ATOM 488 CA GLY A 37 11.747 7.619 -4.320 1.00 0.00 C ATOM 489 C GLY A 37 10.450 7.434 -5.081 1.00 0.00 C ATOM 490 O GLY A 37 10.288 7.970 -6.176 1.00 0.00 O ATOM 0 H GLY A 37 11.341 7.395 -2.279 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.901 8.681 -4.131 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.577 7.282 -4.942 1.00 0.00 H new ATOM 494 N SER A 38 9.516 6.689 -4.508 1.00 0.00 N ATOM 495 CA SER A 38 8.247 6.440 -5.176 1.00 0.00 C ATOM 496 C SER A 38 7.296 7.614 -4.978 1.00 0.00 C ATOM 497 O SER A 38 7.066 8.062 -3.850 1.00 0.00 O ATOM 498 CB SER A 38 7.610 5.150 -4.657 1.00 0.00 C ATOM 499 OG SER A 38 8.588 4.141 -4.482 1.00 0.00 O ATOM 0 H SER A 38 9.611 6.251 -3.592 1.00 0.00 H new ATOM 0 HA SER A 38 8.441 6.327 -6.243 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.107 5.343 -3.710 1.00 0.00 H new ATOM 0 HB3 SER A 38 6.849 4.807 -5.358 1.00 0.00 H new ATOM 0 HG SER A 38 9.277 4.457 -3.861 1.00 0.00 H new ATOM 505 N GLN A 39 6.765 8.126 -6.078 1.00 0.00 N ATOM 506 CA GLN A 39 5.788 9.197 -6.019 1.00 0.00 C ATOM 507 C GLN A 39 4.391 8.607 -5.896 1.00 0.00 C ATOM 508 O GLN A 39 3.764 8.245 -6.891 1.00 0.00 O ATOM 509 CB GLN A 39 5.888 10.093 -7.253 1.00 0.00 C ATOM 510 CG GLN A 39 6.543 11.437 -6.969 1.00 0.00 C ATOM 511 CD GLN A 39 6.300 12.449 -8.070 1.00 0.00 C ATOM 512 OE1 GLN A 39 6.630 12.213 -9.231 1.00 0.00 O ATOM 513 NE2 GLN A 39 5.741 13.593 -7.708 1.00 0.00 N ATOM 0 H GLN A 39 6.996 7.815 -7.022 1.00 0.00 H new ATOM 0 HA GLN A 39 5.993 9.813 -5.143 1.00 0.00 H new ATOM 0 HB2 GLN A 39 6.457 9.575 -8.025 1.00 0.00 H new ATOM 0 HB3 GLN A 39 4.888 10.261 -7.653 1.00 0.00 H new ATOM 0 HG2 GLN A 39 6.161 11.831 -6.028 1.00 0.00 H new ATOM 0 HG3 GLN A 39 7.616 11.294 -6.842 1.00 0.00 H new ATOM 0 HE21 GLN A 39 5.482 13.748 -6.734 1.00 0.00 H new ATOM 0 HE22 GLN A 39 5.569 14.319 -8.403 1.00 0.00 H new ATOM 522 N CYS A 40 3.927 8.499 -4.663 1.00 0.00 N ATOM 523 CA CYS A 40 2.635 7.906 -4.364 1.00 0.00 C ATOM 524 C CYS A 40 1.505 8.839 -4.769 1.00 0.00 C ATOM 525 O CYS A 40 1.283 9.867 -4.129 1.00 0.00 O ATOM 526 CB CYS A 40 2.537 7.594 -2.871 1.00 0.00 C ATOM 527 SG CYS A 40 2.300 5.830 -2.500 1.00 0.00 S ATOM 0 H CYS A 40 4.436 8.820 -3.840 1.00 0.00 H new ATOM 0 HA CYS A 40 2.542 6.982 -4.934 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.445 7.940 -2.377 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.708 8.159 -2.446 1.00 0.00 H new ATOM 532 N GLY A 41 0.814 8.488 -5.844 1.00 0.00 N ATOM 533 CA GLY A 41 -0.325 9.267 -6.286 1.00 0.00 C ATOM 534 C GLY A 41 -1.604 8.839 -5.597 1.00 0.00 C ATOM 535 O GLY A 41 -2.662 9.441 -5.791 1.00 0.00 O ATOM 0 H GLY A 41 1.023 7.673 -6.421 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -0.142 10.323 -6.087 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -0.441 9.161 -7.365 1.00 0.00 H new ATOM 539 N ALA A 42 -1.507 7.786 -4.801 1.00 0.00 N ATOM 540 CA ALA A 42 -2.639 7.290 -4.042 1.00 0.00 C ATOM 541 C ALA A 42 -2.411 7.526 -2.556 1.00 0.00 C ATOM 542 O ALA A 42 -1.345 7.994 -2.154 1.00 0.00 O ATOM 543 CB ALA A 42 -2.861 5.812 -4.325 1.00 0.00 C ATOM 0 H ALA A 42 -0.646 7.256 -4.665 1.00 0.00 H new ATOM 0 HA ALA A 42 -3.534 7.832 -4.347 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -3.714 5.455 -3.748 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.057 5.671 -5.388 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.971 5.250 -4.042 1.00 0.00 H new ATOM 549 N SER A 43 -3.407 7.200 -1.748 1.00 0.00 N ATOM 550 CA SER A 43 -3.315 7.390 -0.312 1.00 0.00 C ATOM 551 C SER A 43 -2.327 6.401 0.302 1.00 0.00 C ATOM 552 O SER A 43 -2.517 5.185 0.230 1.00 0.00 O ATOM 553 CB SER A 43 -4.698 7.230 0.315 1.00 0.00 C ATOM 554 OG SER A 43 -5.717 7.455 -0.650 1.00 0.00 O ATOM 0 H SER A 43 -4.291 6.801 -2.065 1.00 0.00 H new ATOM 0 HA SER A 43 -2.948 8.396 -0.111 1.00 0.00 H new ATOM 0 HB2 SER A 43 -4.800 6.228 0.732 1.00 0.00 H new ATOM 0 HB3 SER A 43 -4.811 7.932 1.141 1.00 0.00 H new ATOM 0 HG SER A 43 -6.545 7.019 -0.359 1.00 0.00 H new ATOM 560 N VAL A 44 -1.260 6.935 0.881 1.00 0.00 N ATOM 561 CA VAL A 44 -0.243 6.114 1.523 1.00 0.00 C ATOM 562 C VAL A 44 -0.782 5.508 2.814 1.00 0.00 C ATOM 563 O VAL A 44 -1.232 6.228 3.707 1.00 0.00 O ATOM 564 CB VAL A 44 1.028 6.931 1.840 1.00 0.00 C ATOM 565 CG1 VAL A 44 2.205 6.006 2.116 1.00 0.00 C ATOM 566 CG2 VAL A 44 1.355 7.892 0.704 1.00 0.00 C ATOM 0 H VAL A 44 -1.076 7.938 0.919 1.00 0.00 H new ATOM 0 HA VAL A 44 0.018 5.319 0.824 1.00 0.00 H new ATOM 0 HB VAL A 44 0.836 7.520 2.737 1.00 0.00 H new ATOM 0 HG11 VAL A 44 3.091 6.601 2.337 1.00 0.00 H new ATOM 0 HG12 VAL A 44 1.974 5.368 2.969 1.00 0.00 H new ATOM 0 HG13 VAL A 44 2.394 5.386 1.240 1.00 0.00 H new ATOM 0 HG21 VAL A 44 2.254 8.456 0.952 1.00 0.00 H new ATOM 0 HG22 VAL A 44 1.522 7.328 -0.213 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.523 8.581 0.560 1.00 0.00 H new ATOM 576 N LYS A 45 -0.747 4.188 2.894 1.00 0.00 N ATOM 577 CA LYS A 45 -1.223 3.477 4.067 1.00 0.00 C ATOM 578 C LYS A 45 -0.172 2.479 4.532 1.00 0.00 C ATOM 579 O LYS A 45 0.414 1.756 3.727 1.00 0.00 O ATOM 580 CB LYS A 45 -2.536 2.757 3.754 1.00 0.00 C ATOM 581 CG LYS A 45 -3.773 3.612 3.984 1.00 0.00 C ATOM 582 CD LYS A 45 -4.668 3.026 5.067 1.00 0.00 C ATOM 583 CE LYS A 45 -5.935 2.425 4.480 1.00 0.00 C ATOM 584 NZ LYS A 45 -7.052 2.413 5.460 1.00 0.00 N ATOM 0 H LYS A 45 -0.391 3.584 2.153 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.404 4.196 4.866 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.521 2.428 2.715 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.605 1.861 4.371 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -3.471 4.620 4.267 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -4.335 3.697 3.054 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.121 2.259 5.616 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -4.932 3.804 5.783 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.232 2.994 3.599 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -5.733 1.407 4.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -7.886 1.964 5.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -6.767 1.877 6.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -7.286 3.389 5.732 1.00 0.00 H new ATOM 598 N CYS A 46 0.077 2.455 5.828 1.00 0.00 N ATOM 599 CA CYS A 46 1.072 1.559 6.391 1.00 0.00 C ATOM 600 C CYS A 46 0.448 0.212 6.740 1.00 0.00 C ATOM 601 O CYS A 46 0.031 -0.021 7.875 1.00 0.00 O ATOM 602 CB CYS A 46 1.704 2.190 7.631 1.00 0.00 C ATOM 603 SG CYS A 46 2.075 3.969 7.455 1.00 0.00 S ATOM 0 H CYS A 46 -0.396 3.046 6.512 1.00 0.00 H new ATOM 0 HA CYS A 46 1.849 1.392 5.646 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.032 2.052 8.478 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.626 1.659 7.866 1.00 0.00 H new ATOM 608 N CYS A 47 0.382 -0.668 5.759 1.00 0.00 N ATOM 609 CA CYS A 47 -0.192 -1.990 5.959 1.00 0.00 C ATOM 610 C CYS A 47 0.858 -3.067 5.701 1.00 0.00 C ATOM 611 O CYS A 47 1.929 -2.784 5.166 1.00 0.00 O ATOM 612 CB CYS A 47 -1.395 -2.191 5.031 1.00 0.00 C ATOM 613 SG CYS A 47 -2.284 -0.657 4.595 1.00 0.00 S ATOM 0 H CYS A 47 0.719 -0.493 4.812 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.529 -2.071 6.992 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.053 -2.670 4.114 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -2.094 -2.878 5.508 1.00 0.00 H new ATOM 618 N LYS A 48 0.562 -4.297 6.098 1.00 0.00 N ATOM 619 CA LYS A 48 1.472 -5.410 5.858 1.00 0.00 C ATOM 620 C LYS A 48 0.762 -6.521 5.110 1.00 0.00 C ATOM 621 O LYS A 48 1.363 -7.202 4.274 1.00 0.00 O ATOM 622 CB LYS A 48 2.017 -5.959 7.183 1.00 0.00 C ATOM 623 CG LYS A 48 2.957 -7.146 7.016 1.00 0.00 C ATOM 624 CD LYS A 48 2.790 -8.157 8.140 1.00 0.00 C ATOM 625 CE LYS A 48 2.809 -9.589 7.620 1.00 0.00 C ATOM 626 NZ LYS A 48 1.938 -10.485 8.427 1.00 0.00 N ATOM 0 H LYS A 48 -0.297 -4.549 6.586 1.00 0.00 H new ATOM 0 HA LYS A 48 2.302 -5.042 5.256 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.544 -5.161 7.707 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.180 -6.256 7.814 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.765 -7.631 6.059 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.988 -6.794 6.994 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.589 -8.025 8.870 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.850 -7.971 8.659 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.480 -9.602 6.581 1.00 0.00 H new ATOM 0 HE3 LYS A 48 3.831 -9.967 7.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.789 -11.378 7.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.394 -10.682 9.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.021 -10.023 8.591 1.00 0.00 H new ATOM 640 N ASP A 49 -0.525 -6.676 5.404 1.00 0.00 N ATOM 641 CA ASP A 49 -1.291 -7.823 4.940 1.00 0.00 C ATOM 642 C ASP A 49 -0.601 -9.097 5.418 1.00 0.00 C ATOM 643 O ASP A 49 -0.090 -9.141 6.537 1.00 0.00 O ATOM 644 CB ASP A 49 -1.442 -7.819 3.411 1.00 0.00 C ATOM 645 CG ASP A 49 -2.657 -8.597 2.955 1.00 0.00 C ATOM 646 OD1 ASP A 49 -3.792 -8.153 3.229 1.00 0.00 O ATOM 647 OD2 ASP A 49 -2.481 -9.671 2.342 1.00 0.00 O ATOM 0 H ASP A 49 -1.061 -6.015 5.966 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.298 -7.772 5.355 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.517 -6.791 3.058 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -0.548 -8.247 2.958 1.00 0.00 H new ATOM 652 N ASP A 50 -0.577 -10.123 4.593 1.00 0.00 N ATOM 653 CA ASP A 50 0.179 -11.322 4.918 1.00 0.00 C ATOM 654 C ASP A 50 0.979 -11.759 3.712 1.00 0.00 C ATOM 655 O ASP A 50 1.336 -12.932 3.576 1.00 0.00 O ATOM 656 CB ASP A 50 -0.742 -12.447 5.377 1.00 0.00 C ATOM 657 CG ASP A 50 -0.337 -13.002 6.728 1.00 0.00 C ATOM 658 OD1 ASP A 50 0.756 -12.646 7.223 1.00 0.00 O ATOM 659 OD2 ASP A 50 -1.118 -13.787 7.308 1.00 0.00 O ATOM 0 H ASP A 50 -1.067 -10.155 3.699 1.00 0.00 H new ATOM 0 HA ASP A 50 0.857 -11.091 5.739 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -1.766 -12.077 5.430 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -0.730 -13.248 4.638 1.00 0.00 H new ATOM 664 N VAL A 51 1.261 -10.782 2.847 1.00 0.00 N ATOM 665 CA VAL A 51 1.938 -11.013 1.577 1.00 0.00 C ATOM 666 C VAL A 51 1.347 -12.221 0.863 1.00 0.00 C ATOM 667 O VAL A 51 2.025 -13.223 0.627 1.00 0.00 O ATOM 668 CB VAL A 51 3.465 -11.196 1.731 1.00 0.00 C ATOM 669 CG1 VAL A 51 4.162 -10.927 0.405 1.00 0.00 C ATOM 670 CG2 VAL A 51 4.018 -10.282 2.819 1.00 0.00 C ATOM 0 H VAL A 51 1.023 -9.804 3.013 1.00 0.00 H new ATOM 0 HA VAL A 51 1.777 -10.116 0.979 1.00 0.00 H new ATOM 0 HB VAL A 51 3.658 -12.227 2.028 1.00 0.00 H new ATOM 0 HG11 VAL A 51 5.237 -11.059 0.526 1.00 0.00 H new ATOM 0 HG12 VAL A 51 3.793 -11.624 -0.348 1.00 0.00 H new ATOM 0 HG13 VAL A 51 3.955 -9.905 0.086 1.00 0.00 H new ATOM 0 HG21 VAL A 51 5.094 -10.431 2.907 1.00 0.00 H new ATOM 0 HG22 VAL A 51 3.815 -9.243 2.559 1.00 0.00 H new ATOM 0 HG23 VAL A 51 3.540 -10.518 3.770 1.00 0.00 H new ATOM 680 N THR A 52 0.074 -12.120 0.537 1.00 0.00 N ATOM 681 CA THR A 52 -0.606 -13.177 -0.174 1.00 0.00 C ATOM 682 C THR A 52 -0.231 -13.112 -1.646 1.00 0.00 C ATOM 683 O THR A 52 -0.360 -12.064 -2.280 1.00 0.00 O ATOM 684 CB THR A 52 -2.130 -13.052 0.001 1.00 0.00 C ATOM 685 OG1 THR A 52 -2.420 -12.420 1.258 1.00 0.00 O ATOM 686 CG2 THR A 52 -2.792 -14.420 -0.050 1.00 0.00 C ATOM 0 H THR A 52 -0.510 -11.313 0.755 1.00 0.00 H new ATOM 0 HA THR A 52 -0.299 -14.140 0.233 1.00 0.00 H new ATOM 0 HB THR A 52 -2.525 -12.446 -0.814 1.00 0.00 H new ATOM 0 HG1 THR A 52 -2.452 -11.448 1.136 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.869 -14.308 0.076 1.00 0.00 H new ATOM 0 HG22 THR A 52 -2.586 -14.888 -1.012 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.396 -15.046 0.750 1.00 0.00 H new ATOM 694 N ASN A 53 0.251 -14.228 -2.181 1.00 0.00 N ATOM 695 CA ASN A 53 0.800 -14.257 -3.532 1.00 0.00 C ATOM 696 C ASN A 53 -0.300 -14.304 -4.585 1.00 0.00 C ATOM 697 O ASN A 53 -0.338 -15.191 -5.441 1.00 0.00 O ATOM 698 CB ASN A 53 1.747 -15.445 -3.704 1.00 0.00 C ATOM 699 CG ASN A 53 2.975 -15.081 -4.519 1.00 0.00 C ATOM 700 OD1 ASN A 53 3.003 -14.056 -5.199 1.00 0.00 O ATOM 701 ND2 ASN A 53 3.998 -15.918 -4.458 1.00 0.00 N ATOM 0 H ASN A 53 0.273 -15.127 -1.699 1.00 0.00 H new ATOM 0 HA ASN A 53 1.361 -13.334 -3.676 1.00 0.00 H new ATOM 0 HB2 ASN A 53 2.057 -15.806 -2.723 1.00 0.00 H new ATOM 0 HB3 ASN A 53 1.217 -16.263 -4.192 1.00 0.00 H new ATOM 0 HD21 ASN A 53 4.848 -15.723 -4.986 1.00 0.00 H new ATOM 0 HD22 ASN A 53 3.936 -16.758 -3.882 1.00 0.00 H new ATOM 708 N THR A 54 -1.199 -13.344 -4.499 1.00 0.00 N ATOM 709 CA THR A 54 -2.228 -13.147 -5.498 1.00 0.00 C ATOM 710 C THR A 54 -2.095 -11.748 -6.085 1.00 0.00 C ATOM 711 O THR A 54 -3.012 -11.226 -6.717 1.00 0.00 O ATOM 712 CB THR A 54 -3.633 -13.325 -4.889 1.00 0.00 C ATOM 713 OG1 THR A 54 -3.526 -13.872 -3.564 1.00 0.00 O ATOM 714 CG2 THR A 54 -4.482 -14.245 -5.749 1.00 0.00 C ATOM 0 H THR A 54 -1.236 -12.675 -3.730 1.00 0.00 H new ATOM 0 HA THR A 54 -2.101 -13.894 -6.282 1.00 0.00 H new ATOM 0 HB THR A 54 -4.112 -12.347 -4.845 1.00 0.00 H new ATOM 0 HG1 THR A 54 -4.422 -13.981 -3.182 1.00 0.00 H new ATOM 0 HG21 THR A 54 -5.469 -14.355 -5.299 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.584 -13.819 -6.747 1.00 0.00 H new ATOM 0 HG23 THR A 54 -4.004 -15.222 -5.819 1.00 0.00 H new ATOM 722 N GLY A 55 -0.934 -11.145 -5.854 1.00 0.00 N ATOM 723 CA GLY A 55 -0.679 -9.802 -6.317 1.00 0.00 C ATOM 724 C GLY A 55 0.698 -9.663 -6.925 1.00 0.00 C ATOM 725 O GLY A 55 1.703 -9.968 -6.278 1.00 0.00 O ATOM 0 H GLY A 55 -0.159 -11.573 -5.347 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -1.431 -9.525 -7.056 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -0.779 -9.106 -5.484 1.00 0.00 H new ATOM 729 N ASN A 56 0.745 -9.222 -8.172 1.00 0.00 N ATOM 730 CA ASN A 56 2.010 -8.972 -8.849 1.00 0.00 C ATOM 731 C ASN A 56 2.200 -7.477 -9.057 1.00 0.00 C ATOM 732 O ASN A 56 3.248 -6.917 -8.737 1.00 0.00 O ATOM 733 CB ASN A 56 2.054 -9.702 -10.196 1.00 0.00 C ATOM 734 CG ASN A 56 3.462 -9.794 -10.758 1.00 0.00 C ATOM 735 OD1 ASN A 56 4.401 -10.155 -10.051 1.00 0.00 O ATOM 736 ND2 ASN A 56 3.616 -9.476 -12.036 1.00 0.00 N ATOM 0 H ASN A 56 -0.081 -9.029 -8.739 1.00 0.00 H new ATOM 0 HA ASN A 56 2.820 -9.351 -8.225 1.00 0.00 H new ATOM 0 HB2 ASN A 56 1.647 -10.706 -10.076 1.00 0.00 H new ATOM 0 HB3 ASN A 56 1.414 -9.182 -10.909 1.00 0.00 H new ATOM 0 HD21 ASN A 56 4.539 -9.526 -12.466 1.00 0.00 H new ATOM 0 HD22 ASN A 56 2.811 -9.181 -12.589 1.00 0.00 H new ATOM 743 N SER A 57 1.167 -6.833 -9.583 1.00 0.00 N ATOM 744 CA SER A 57 1.193 -5.391 -9.796 1.00 0.00 C ATOM 745 C SER A 57 0.105 -4.703 -8.976 1.00 0.00 C ATOM 746 O SER A 57 0.068 -3.475 -8.878 1.00 0.00 O ATOM 747 CB SER A 57 1.016 -5.078 -11.282 1.00 0.00 C ATOM 748 OG SER A 57 1.398 -6.189 -12.082 1.00 0.00 O ATOM 0 H SER A 57 0.300 -7.286 -9.870 1.00 0.00 H new ATOM 0 HA SER A 57 2.160 -5.010 -9.466 1.00 0.00 H new ATOM 0 HB2 SER A 57 -0.024 -4.821 -11.482 1.00 0.00 H new ATOM 0 HB3 SER A 57 1.617 -4.209 -11.549 1.00 0.00 H new ATOM 0 HG SER A 57 1.275 -5.968 -13.029 1.00 0.00 H new ATOM 754 N PHE A 58 -0.775 -5.503 -8.387 1.00 0.00 N ATOM 755 CA PHE A 58 -1.844 -4.985 -7.544 1.00 0.00 C ATOM 756 C PHE A 58 -2.139 -5.962 -6.414 1.00 0.00 C ATOM 757 O PHE A 58 -2.501 -7.115 -6.654 1.00 0.00 O ATOM 758 CB PHE A 58 -3.111 -4.746 -8.370 1.00 0.00 C ATOM 759 CG PHE A 58 -3.806 -3.452 -8.052 1.00 0.00 C ATOM 760 CD1 PHE A 58 -3.138 -2.243 -8.160 1.00 0.00 C ATOM 761 CD2 PHE A 58 -5.133 -3.446 -7.648 1.00 0.00 C ATOM 762 CE1 PHE A 58 -3.778 -1.055 -7.872 1.00 0.00 C ATOM 763 CE2 PHE A 58 -5.778 -2.260 -7.359 1.00 0.00 C ATOM 764 CZ PHE A 58 -5.099 -1.062 -7.471 1.00 0.00 C ATOM 0 H PHE A 58 -0.768 -6.519 -8.479 1.00 0.00 H new ATOM 0 HA PHE A 58 -1.520 -4.035 -7.119 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -2.851 -4.758 -9.429 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -3.804 -5.571 -8.203 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -2.104 -2.230 -8.473 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -5.668 -4.380 -7.558 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -3.245 -0.120 -7.960 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -6.812 -2.269 -7.046 1.00 0.00 H new ATOM 0 HZ PHE A 58 -5.601 -0.133 -7.245 1.00 0.00 H new ATOM 774 N LEU A 59 -1.964 -5.506 -5.185 1.00 0.00 N ATOM 775 CA LEU A 59 -2.216 -6.336 -4.020 1.00 0.00 C ATOM 776 C LEU A 59 -3.353 -5.753 -3.200 1.00 0.00 C ATOM 777 O LEU A 59 -3.279 -4.613 -2.748 1.00 0.00 O ATOM 778 CB LEU A 59 -0.953 -6.442 -3.160 1.00 0.00 C ATOM 779 CG LEU A 59 0.030 -7.539 -3.575 1.00 0.00 C ATOM 780 CD1 LEU A 59 1.417 -6.955 -3.801 1.00 0.00 C ATOM 781 CD2 LEU A 59 0.078 -8.636 -2.522 1.00 0.00 C ATOM 0 H LEU A 59 -1.647 -4.561 -4.968 1.00 0.00 H new ATOM 0 HA LEU A 59 -2.497 -7.334 -4.357 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -0.434 -5.484 -3.185 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -1.251 -6.616 -2.126 1.00 0.00 H new ATOM 0 HG LEU A 59 -0.316 -7.975 -4.512 1.00 0.00 H new ATOM 0 HD11 LEU A 59 2.103 -7.749 -4.095 1.00 0.00 H new ATOM 0 HD12 LEU A 59 1.372 -6.204 -4.590 1.00 0.00 H new ATOM 0 HD13 LEU A 59 1.772 -6.493 -2.880 1.00 0.00 H new ATOM 0 HD21 LEU A 59 0.782 -9.408 -2.833 1.00 0.00 H new ATOM 0 HD22 LEU A 59 0.400 -8.213 -1.570 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -0.914 -9.074 -2.407 1.00 0.00 H new ATOM 793 N ILE A 60 -4.413 -6.522 -3.028 1.00 0.00 N ATOM 794 CA ILE A 60 -5.543 -6.074 -2.232 1.00 0.00 C ATOM 795 C ILE A 60 -5.311 -6.414 -0.765 1.00 0.00 C ATOM 796 O ILE A 60 -5.301 -7.584 -0.380 1.00 0.00 O ATOM 797 CB ILE A 60 -6.875 -6.690 -2.723 1.00 0.00 C ATOM 798 CG1 ILE A 60 -7.287 -6.067 -4.060 1.00 0.00 C ATOM 799 CG2 ILE A 60 -7.981 -6.491 -1.693 1.00 0.00 C ATOM 800 CD1 ILE A 60 -6.930 -6.910 -5.265 1.00 0.00 C ATOM 0 H ILE A 60 -4.516 -7.455 -3.426 1.00 0.00 H new ATOM 0 HA ILE A 60 -5.624 -4.993 -2.346 1.00 0.00 H new ATOM 0 HB ILE A 60 -6.722 -7.760 -2.860 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -8.364 -5.897 -4.054 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -6.811 -5.091 -4.157 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -8.906 -6.933 -2.063 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -7.697 -6.972 -0.757 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -8.131 -5.425 -1.522 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -7.254 -6.402 -6.173 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -5.851 -7.059 -5.298 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -7.428 -7.877 -5.193 1.00 0.00 H new ATOM 812 N ILE A 61 -5.098 -5.383 0.036 1.00 0.00 N ATOM 813 CA ILE A 61 -4.832 -5.550 1.456 1.00 0.00 C ATOM 814 C ILE A 61 -6.130 -5.714 2.229 1.00 0.00 C ATOM 815 O ILE A 61 -7.157 -5.126 1.877 1.00 0.00 O ATOM 816 CB ILE A 61 -4.068 -4.344 2.057 1.00 0.00 C ATOM 817 CG1 ILE A 61 -3.197 -3.651 1.005 1.00 0.00 C ATOM 818 CG2 ILE A 61 -3.226 -4.780 3.247 1.00 0.00 C ATOM 819 CD1 ILE A 61 -2.047 -4.489 0.494 1.00 0.00 C ATOM 0 H ILE A 61 -5.104 -4.412 -0.277 1.00 0.00 H new ATOM 0 HA ILE A 61 -4.214 -6.443 1.547 1.00 0.00 H new ATOM 0 HB ILE A 61 -4.809 -3.622 2.402 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -3.826 -3.366 0.161 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -2.798 -2.730 1.431 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -2.698 -3.918 3.654 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -3.873 -5.205 4.014 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -2.503 -5.530 2.926 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.484 -3.921 -0.246 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -1.392 -4.753 1.324 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -2.435 -5.398 0.035 1.00 0.00 H new ATOM 831 N ASN A 62 -6.079 -6.523 3.269 1.00 0.00 N ATOM 832 CA ASN A 62 -7.204 -6.665 4.178 1.00 0.00 C ATOM 833 C ASN A 62 -7.284 -5.450 5.094 1.00 0.00 C ATOM 834 O ASN A 62 -6.255 -4.944 5.551 1.00 0.00 O ATOM 835 CB ASN A 62 -7.060 -7.938 5.008 1.00 0.00 C ATOM 836 CG ASN A 62 -8.383 -8.411 5.569 1.00 0.00 C ATOM 837 OD1 ASN A 62 -8.885 -7.860 6.549 1.00 0.00 O ATOM 838 ND2 ASN A 62 -8.956 -9.432 4.952 1.00 0.00 N ATOM 0 H ASN A 62 -5.269 -7.095 3.508 1.00 0.00 H new ATOM 0 HA ASN A 62 -8.122 -6.734 3.594 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -6.628 -8.725 4.390 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -6.364 -7.758 5.827 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -9.850 -9.793 5.285 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -8.504 -9.858 4.143 1.00 0.00 H new ATOM 845 N ALA A 63 -8.501 -4.991 5.369 1.00 0.00 N ATOM 846 CA ALA A 63 -8.706 -3.783 6.167 1.00 0.00 C ATOM 847 C ALA A 63 -8.099 -3.915 7.563 1.00 0.00 C ATOM 848 O ALA A 63 -7.563 -2.951 8.114 1.00 0.00 O ATOM 849 CB ALA A 63 -10.189 -3.463 6.267 1.00 0.00 C ATOM 0 H ALA A 63 -9.362 -5.436 5.052 1.00 0.00 H new ATOM 0 HA ALA A 63 -8.195 -2.964 5.661 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -10.327 -2.561 6.864 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -10.595 -3.303 5.268 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -10.710 -4.295 6.741 1.00 0.00 H new ATOM 855 N ALA A 64 -8.160 -5.118 8.120 1.00 0.00 N ATOM 856 CA ALA A 64 -7.670 -5.360 9.471 1.00 0.00 C ATOM 857 C ALA A 64 -6.152 -5.509 9.496 1.00 0.00 C ATOM 858 O ALA A 64 -5.545 -5.592 10.564 1.00 0.00 O ATOM 859 CB ALA A 64 -8.327 -6.600 10.053 1.00 0.00 C ATOM 0 H ALA A 64 -8.544 -5.942 7.657 1.00 0.00 H new ATOM 0 HA ALA A 64 -7.932 -4.495 10.081 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -7.953 -6.770 11.062 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -9.407 -6.458 10.086 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -8.093 -7.463 9.429 1.00 0.00 H new ATOM 865 N ASN A 65 -5.538 -5.520 8.320 1.00 0.00 N ATOM 866 CA ASN A 65 -4.098 -5.732 8.221 1.00 0.00 C ATOM 867 C ASN A 65 -3.375 -4.426 7.919 1.00 0.00 C ATOM 868 O ASN A 65 -2.296 -4.409 7.316 1.00 0.00 O ATOM 869 CB ASN A 65 -3.781 -6.776 7.154 1.00 0.00 C ATOM 870 CG ASN A 65 -3.019 -7.953 7.726 1.00 0.00 C ATOM 871 OD1 ASN A 65 -2.217 -7.797 8.644 1.00 0.00 O ATOM 872 ND2 ASN A 65 -3.256 -9.136 7.185 1.00 0.00 N ATOM 0 H ASN A 65 -6.010 -5.386 7.426 1.00 0.00 H new ATOM 0 HA ASN A 65 -3.745 -6.102 9.184 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -4.709 -7.128 6.704 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -3.195 -6.316 6.358 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -2.765 -9.961 7.528 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -3.930 -9.223 6.424 1.00 0.00 H new ATOM 879 N CYS A 66 -3.992 -3.335 8.338 1.00 0.00 N ATOM 880 CA CYS A 66 -3.405 -2.010 8.222 1.00 0.00 C ATOM 881 C CYS A 66 -3.642 -1.240 9.519 1.00 0.00 C ATOM 882 O CYS A 66 -4.389 -1.704 10.383 1.00 0.00 O ATOM 883 CB CYS A 66 -4.015 -1.260 7.032 1.00 0.00 C ATOM 884 SG CYS A 66 -2.953 0.067 6.371 1.00 0.00 S ATOM 0 H CYS A 66 -4.916 -3.342 8.769 1.00 0.00 H new ATOM 0 HA CYS A 66 -2.333 -2.102 8.050 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -4.226 -1.973 6.235 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -4.969 -0.830 7.337 1.00 0.00 H new ATOM 889 N VAL A 67 -3.016 -0.074 9.661 1.00 0.00 N ATOM 890 CA VAL A 67 -3.155 0.715 10.885 1.00 0.00 C ATOM 891 C VAL A 67 -4.475 1.476 10.901 1.00 0.00 C ATOM 892 O VAL A 67 -5.322 1.253 11.767 1.00 0.00 O ATOM 893 CB VAL A 67 -2.006 1.733 11.065 1.00 0.00 C ATOM 894 CG1 VAL A 67 -0.958 1.194 12.024 1.00 0.00 C ATOM 895 CG2 VAL A 67 -1.376 2.094 9.729 1.00 0.00 C ATOM 0 H VAL A 67 -2.413 0.343 8.952 1.00 0.00 H new ATOM 0 HA VAL A 67 -3.123 -0.001 11.706 1.00 0.00 H new ATOM 0 HB VAL A 67 -2.429 2.643 11.492 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -0.158 1.925 12.137 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -1.416 1.004 12.995 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -0.547 0.265 11.629 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -0.571 2.812 9.888 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -0.974 1.195 9.262 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -2.131 2.534 9.078 1.00 0.00 H new ATOM 905 N ALA A 68 -4.650 2.367 9.941 1.00 0.00 N ATOM 906 CA ALA A 68 -5.857 3.171 9.858 1.00 0.00 C ATOM 907 C ALA A 68 -6.642 2.801 8.614 1.00 0.00 C ATOM 908 O ALA A 68 -7.676 3.441 8.341 1.00 0.00 O ATOM 909 CB ALA A 68 -5.511 4.655 9.857 1.00 0.00 C ATOM 910 OXT ALA A 68 -6.215 1.871 7.902 1.00 0.00 O ATOM 0 H ALA A 68 -3.969 2.553 9.205 1.00 0.00 H new ATOM 0 HA ALA A 68 -6.476 2.969 10.732 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -6.427 5.242 9.794 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -4.981 4.906 10.776 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -4.876 4.880 9.000 1.00 0.00 H new