USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=16 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 9 THR OG1 : rot -71:sc= 1.19 USER MOD Set 1.2: A 51 THR OG1 : rot 180:sc= 1.01 USER MOD Set 2.1: A 22 CYS SG : rot 163:sc= -0.8 USER MOD Set 2.2: A 71 TYR OH : rot 130:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0.806 K(o=0.81,f=-0.0068) USER MOD Single : A 11 GLN : amide:sc= 0.972 K(o=0.97,f=-6.2!) USER MOD Single : A 12 MET CE :methyl -154:sc= -0.254 (180deg=-0.986) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 17 MET CE :methyl 179:sc= -0.0418 (180deg=-0.0436) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc=-0.00283 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot -150:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot -140:sc= 0 USER MOD Single : A 63 GLN : amide:sc= 1.37 K(o=1.4,f=-5.6!) USER MOD Single : A 72 THR OG1 : rot 10:sc= 0.117 USER MOD ----------------------------------------------------------------- ATOM 13 N LEU A 7 -6.379 -6.231 -14.189 1.00 0.00 N ATOM 14 CA LEU A 7 -5.591 -5.819 -13.027 1.00 0.00 C ATOM 15 C LEU A 7 -4.093 -5.834 -13.341 1.00 0.00 C ATOM 16 O LEU A 7 -3.630 -6.590 -14.195 1.00 0.00 O ATOM 17 CB LEU A 7 -5.922 -6.723 -11.821 1.00 0.00 C ATOM 18 CG LEU A 7 -5.906 -8.240 -12.137 1.00 0.00 C ATOM 19 CD1 LEU A 7 -5.271 -9.041 -11.001 1.00 0.00 C ATOM 20 CD2 LEU A 7 -7.328 -8.769 -12.378 1.00 0.00 C ATOM 0 HA LEU A 7 -5.855 -4.793 -12.772 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.206 -6.522 -11.024 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -6.907 -6.454 -11.440 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.311 -8.366 -13.041 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -5.276 -10.101 -11.256 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.244 -8.709 -10.852 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.840 -8.886 -10.084 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.287 -9.836 -12.598 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.933 -8.605 -11.486 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.774 -8.242 -13.221 1.00 0.00 H new ATOM 31 N LYS A 8 -3.333 -5.005 -12.622 1.00 0.00 N ATOM 32 CA LYS A 8 -1.887 -4.850 -12.821 1.00 0.00 C ATOM 33 C LYS A 8 -1.143 -4.407 -11.548 1.00 0.00 C ATOM 34 O LYS A 8 -1.714 -3.757 -10.661 1.00 0.00 O ATOM 35 CB LYS A 8 -1.619 -3.924 -14.021 1.00 0.00 C ATOM 36 CG LYS A 8 -1.927 -2.444 -13.744 1.00 0.00 C ATOM 37 CD LYS A 8 -1.622 -1.609 -14.988 1.00 0.00 C ATOM 38 CE LYS A 8 -1.888 -0.121 -14.736 1.00 0.00 C ATOM 39 NZ LYS A 8 -1.836 0.637 -16.004 1.00 0.00 N ATOM 0 H LYS A 8 -3.706 -4.416 -11.878 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.476 -5.833 -13.050 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.574 -4.019 -14.315 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.220 -4.258 -14.867 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.974 -2.327 -13.464 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.331 -2.090 -12.903 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.581 -1.751 -15.278 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.235 -1.955 -15.820 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.865 0.006 -14.270 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.149 0.274 -14.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.018 1.643 -15.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.895 0.531 -16.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.558 0.271 -16.657 1.00 0.00 H new ATOM 49 N THR A 9 0.135 -4.782 -11.466 1.00 0.00 N ATOM 50 CA THR A 9 0.996 -4.702 -10.276 1.00 0.00 C ATOM 51 C THR A 9 1.772 -3.383 -10.255 1.00 0.00 C ATOM 52 O THR A 9 1.979 -2.761 -11.296 1.00 0.00 O ATOM 53 CB THR A 9 1.905 -5.937 -10.246 1.00 0.00 C ATOM 54 OG1 THR A 9 1.096 -7.083 -10.416 1.00 0.00 O ATOM 55 CG2 THR A 9 2.677 -6.100 -8.936 1.00 0.00 C ATOM 0 H THR A 9 0.627 -5.171 -12.270 1.00 0.00 H new ATOM 0 HA THR A 9 0.394 -4.705 -9.368 1.00 0.00 H new ATOM 0 HB THR A 9 2.639 -5.812 -11.042 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.567 -7.233 -9.605 1.00 0.00 H new ATOM 0 HG21 THR A 9 3.298 -6.994 -8.989 1.00 0.00 H new ATOM 0 HG22 THR A 9 3.310 -5.227 -8.776 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.974 -6.195 -8.109 1.00 0.00 H new ATOM 63 N GLN A 10 2.169 -2.933 -9.068 1.00 0.00 N ATOM 64 CA GLN A 10 2.717 -1.605 -8.812 1.00 0.00 C ATOM 65 C GLN A 10 3.526 -1.651 -7.513 1.00 0.00 C ATOM 66 O GLN A 10 3.047 -2.188 -6.513 1.00 0.00 O ATOM 67 CB GLN A 10 1.539 -0.613 -8.705 1.00 0.00 C ATOM 68 CG GLN A 10 1.909 0.847 -8.401 1.00 0.00 C ATOM 69 CD GLN A 10 2.814 1.459 -9.465 1.00 0.00 C ATOM 70 OE1 GLN A 10 2.409 1.728 -10.595 1.00 0.00 O ATOM 71 NE2 GLN A 10 4.075 1.660 -9.165 1.00 0.00 N ATOM 0 H GLN A 10 2.116 -3.506 -8.226 1.00 0.00 H new ATOM 0 HA GLN A 10 3.378 -1.283 -9.616 1.00 0.00 H new ATOM 0 HB2 GLN A 10 0.984 -0.638 -9.643 1.00 0.00 H new ATOM 0 HB3 GLN A 10 0.864 -0.965 -7.925 1.00 0.00 H new ATOM 0 HG2 GLN A 10 0.997 1.439 -8.321 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.408 0.897 -7.433 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.418 1.439 -8.230 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.712 2.037 -9.867 1.00 0.00 H new ATOM 78 N GLN A 11 4.733 -1.080 -7.521 1.00 0.00 N ATOM 79 CA GLN A 11 5.586 -0.920 -6.339 1.00 0.00 C ATOM 80 C GLN A 11 5.625 0.555 -5.890 1.00 0.00 C ATOM 81 O GLN A 11 5.579 1.460 -6.727 1.00 0.00 O ATOM 82 CB GLN A 11 6.989 -1.463 -6.673 1.00 0.00 C ATOM 83 CG GLN A 11 7.835 -1.777 -5.426 1.00 0.00 C ATOM 84 CD GLN A 11 9.233 -2.288 -5.780 1.00 0.00 C ATOM 85 OE1 GLN A 11 10.243 -1.661 -5.477 1.00 0.00 O ATOM 86 NE2 GLN A 11 9.360 -3.412 -6.453 1.00 0.00 N ATOM 0 H GLN A 11 5.156 -0.706 -8.371 1.00 0.00 H new ATOM 0 HA GLN A 11 5.181 -1.487 -5.501 1.00 0.00 H new ATOM 0 HB2 GLN A 11 6.887 -2.368 -7.271 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.517 -0.733 -7.287 1.00 0.00 H new ATOM 0 HG2 GLN A 11 7.924 -0.878 -4.816 1.00 0.00 H new ATOM 0 HG3 GLN A 11 7.321 -2.524 -4.821 1.00 0.00 H new ATOM 0 HE21 GLN A 11 8.531 -3.947 -6.714 1.00 0.00 H new ATOM 0 HE22 GLN A 11 10.287 -3.748 -6.714 1.00 0.00 H new ATOM 93 N MET A 12 5.730 0.808 -4.581 1.00 0.00 N ATOM 94 CA MET A 12 5.763 2.143 -3.966 1.00 0.00 C ATOM 95 C MET A 12 6.625 2.196 -2.701 1.00 0.00 C ATOM 96 O MET A 12 7.016 1.167 -2.144 1.00 0.00 O ATOM 97 CB MET A 12 4.335 2.620 -3.647 1.00 0.00 C ATOM 98 CG MET A 12 3.591 1.773 -2.600 1.00 0.00 C ATOM 99 SD MET A 12 2.430 0.552 -3.279 1.00 0.00 S ATOM 100 CE MET A 12 1.270 1.628 -4.170 1.00 0.00 C ATOM 0 H MET A 12 5.797 0.059 -3.892 1.00 0.00 H new ATOM 0 HA MET A 12 6.222 2.811 -4.695 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.381 3.650 -3.294 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.754 2.625 -4.569 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.327 1.251 -1.989 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.043 2.442 -1.937 1.00 0.00 H new ATOM 0 HE1 MET A 12 0.299 1.137 -4.240 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.162 2.571 -3.633 1.00 0.00 H new ATOM 0 HE3 MET A 12 1.651 1.823 -5.172 1.00 0.00 H new ATOM 108 N GLN A 13 6.860 3.410 -2.210 1.00 0.00 N ATOM 109 CA GLN A 13 7.506 3.689 -0.935 1.00 0.00 C ATOM 110 C GLN A 13 6.467 4.086 0.124 1.00 0.00 C ATOM 111 O GLN A 13 5.356 4.504 -0.198 1.00 0.00 O ATOM 112 CB GLN A 13 8.528 4.811 -1.179 1.00 0.00 C ATOM 113 CG GLN A 13 9.538 5.062 -0.048 1.00 0.00 C ATOM 114 CD GLN A 13 10.523 6.175 -0.411 1.00 0.00 C ATOM 115 OE1 GLN A 13 10.212 7.105 -1.150 1.00 0.00 O ATOM 116 NE2 GLN A 13 11.741 6.135 0.082 1.00 0.00 N ATOM 0 H GLN A 13 6.594 4.258 -2.711 1.00 0.00 H new ATOM 0 HA GLN A 13 8.012 2.803 -0.552 1.00 0.00 H new ATOM 0 HB2 GLN A 13 9.082 4.579 -2.089 1.00 0.00 H new ATOM 0 HB3 GLN A 13 7.984 5.737 -1.365 1.00 0.00 H new ATOM 0 HG2 GLN A 13 9.005 5.330 0.864 1.00 0.00 H new ATOM 0 HG3 GLN A 13 10.086 4.144 0.162 1.00 0.00 H new ATOM 0 HE21 GLN A 13 12.017 5.370 0.698 1.00 0.00 H new ATOM 0 HE22 GLN A 13 12.410 6.869 -0.151 1.00 0.00 H new ATOM 123 N VAL A 14 6.840 3.993 1.399 1.00 0.00 N ATOM 124 CA VAL A 14 6.063 4.469 2.547 1.00 0.00 C ATOM 125 C VAL A 14 7.034 4.937 3.644 1.00 0.00 C ATOM 126 O VAL A 14 8.201 4.543 3.648 1.00 0.00 O ATOM 127 CB VAL A 14 5.059 3.379 3.009 1.00 0.00 C ATOM 128 CG1 VAL A 14 5.708 2.007 3.248 1.00 0.00 C ATOM 129 CG2 VAL A 14 4.274 3.787 4.265 1.00 0.00 C ATOM 0 H VAL A 14 7.726 3.568 1.674 1.00 0.00 H new ATOM 0 HA VAL A 14 5.451 5.329 2.276 1.00 0.00 H new ATOM 0 HB VAL A 14 4.367 3.286 2.172 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.947 1.295 3.569 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.167 1.656 2.324 1.00 0.00 H new ATOM 0 HG13 VAL A 14 6.471 2.095 4.021 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.588 2.986 4.541 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.969 3.969 5.085 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.708 4.696 4.061 1.00 0.00 H new ATOM 139 N GLY A 15 6.587 5.820 4.545 1.00 0.00 N ATOM 140 CA GLY A 15 7.380 6.292 5.687 1.00 0.00 C ATOM 141 C GLY A 15 7.470 5.249 6.801 1.00 0.00 C ATOM 142 O GLY A 15 8.058 4.184 6.619 1.00 0.00 O ATOM 0 H GLY A 15 5.655 6.231 4.501 1.00 0.00 H new ATOM 0 HA2 GLY A 15 8.384 6.547 5.349 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.936 7.205 6.082 1.00 0.00 H new ATOM 146 N GLY A 16 6.883 5.546 7.963 1.00 0.00 N ATOM 147 CA GLY A 16 7.037 4.777 9.206 1.00 0.00 C ATOM 148 C GLY A 16 6.497 3.339 9.225 1.00 0.00 C ATOM 149 O GLY A 16 6.541 2.722 10.287 1.00 0.00 O ATOM 0 H GLY A 16 6.268 6.353 8.071 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.099 4.740 9.449 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.546 5.331 10.006 1.00 0.00 H new ATOM 153 N MET A 17 6.060 2.759 8.095 1.00 0.00 N ATOM 154 CA MET A 17 5.692 1.330 7.992 1.00 0.00 C ATOM 155 C MET A 17 6.904 0.362 8.054 1.00 0.00 C ATOM 156 O MET A 17 6.759 -0.847 7.907 1.00 0.00 O ATOM 157 CB MET A 17 4.873 1.127 6.711 1.00 0.00 C ATOM 158 CG MET A 17 3.955 -0.095 6.789 1.00 0.00 C ATOM 159 SD MET A 17 3.245 -0.601 5.202 1.00 0.00 S ATOM 160 CE MET A 17 4.689 -1.459 4.516 1.00 0.00 C ATOM 0 H MET A 17 5.950 3.269 7.219 1.00 0.00 H new ATOM 0 HA MET A 17 5.094 1.076 8.867 1.00 0.00 H new ATOM 0 HB2 MET A 17 4.272 2.017 6.523 1.00 0.00 H new ATOM 0 HB3 MET A 17 5.551 1.015 5.865 1.00 0.00 H new ATOM 0 HG2 MET A 17 4.518 -0.931 7.204 1.00 0.00 H new ATOM 0 HG3 MET A 17 3.143 0.119 7.484 1.00 0.00 H new ATOM 0 HE1 MET A 17 4.440 -1.862 3.534 1.00 0.00 H new ATOM 0 HE2 MET A 17 5.518 -0.757 4.421 1.00 0.00 H new ATOM 0 HE3 MET A 17 4.978 -2.273 5.180 1.00 0.00 H new ATOM 219 N CYS A 22 3.601 -2.990 12.020 1.00 0.00 N ATOM 220 CA CYS A 22 2.768 -2.025 11.303 1.00 0.00 C ATOM 221 C CYS A 22 2.628 -2.315 9.807 1.00 0.00 C ATOM 222 O CYS A 22 1.534 -2.136 9.267 1.00 0.00 O ATOM 223 CB CYS A 22 3.255 -0.604 11.619 1.00 0.00 C ATOM 224 SG CYS A 22 4.982 -0.349 11.135 1.00 0.00 S ATOM 0 HA CYS A 22 1.745 -2.123 11.665 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.624 0.118 11.101 1.00 0.00 H new ATOM 0 HB3 CYS A 22 3.147 -0.414 12.687 1.00 0.00 H new ATOM 0 HG CYS A 22 5.232 0.925 11.075 1.00 0.00 H new ATOM 229 N ALA A 23 3.650 -2.878 9.160 1.00 0.00 N ATOM 230 CA ALA A 23 3.512 -3.512 7.853 1.00 0.00 C ATOM 231 C ALA A 23 2.375 -4.552 7.854 1.00 0.00 C ATOM 232 O ALA A 23 1.547 -4.570 6.947 1.00 0.00 O ATOM 233 CB ALA A 23 4.878 -4.108 7.510 1.00 0.00 C ATOM 0 H ALA A 23 4.599 -2.906 9.532 1.00 0.00 H new ATOM 0 HA ALA A 23 3.227 -2.792 7.086 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.828 -4.596 6.537 1.00 0.00 H new ATOM 0 HB2 ALA A 23 5.624 -3.314 7.480 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.157 -4.839 8.269 1.00 0.00 H new ATOM 239 N SER A 24 2.240 -5.341 8.920 1.00 0.00 N ATOM 240 CA SER A 24 1.176 -6.349 9.038 1.00 0.00 C ATOM 241 C SER A 24 -0.198 -5.733 9.350 1.00 0.00 C ATOM 242 O SER A 24 -1.227 -6.341 9.062 1.00 0.00 O ATOM 243 CB SER A 24 1.556 -7.382 10.106 1.00 0.00 C ATOM 244 OG SER A 24 2.661 -8.171 9.684 1.00 0.00 O ATOM 0 H SER A 24 2.862 -5.303 9.727 1.00 0.00 H new ATOM 0 HA SER A 24 1.084 -6.838 8.068 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.803 -6.873 11.037 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.702 -8.027 10.313 1.00 0.00 H new ATOM 0 HG SER A 24 2.885 -8.821 10.383 1.00 0.00 H new ATOM 249 N SER A 25 -0.253 -4.521 9.903 1.00 0.00 N ATOM 250 CA SER A 25 -1.497 -3.764 10.106 1.00 0.00 C ATOM 251 C SER A 25 -2.043 -3.202 8.790 1.00 0.00 C ATOM 252 O SER A 25 -3.257 -3.089 8.621 1.00 0.00 O ATOM 253 CB SER A 25 -1.296 -2.597 11.088 1.00 0.00 C ATOM 254 OG SER A 25 -0.632 -2.984 12.278 1.00 0.00 O ATOM 0 H SER A 25 0.577 -4.026 10.229 1.00 0.00 H new ATOM 0 HA SER A 25 -2.215 -4.471 10.522 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.722 -1.811 10.597 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.267 -2.172 11.342 1.00 0.00 H new ATOM 0 HG SER A 25 -0.530 -2.205 12.864 1.00 0.00 H new ATOM 259 N ILE A 26 -1.163 -2.885 7.832 1.00 0.00 N ATOM 260 CA ILE A 26 -1.571 -2.654 6.443 1.00 0.00 C ATOM 261 C ILE A 26 -1.914 -3.995 5.776 1.00 0.00 C ATOM 262 O ILE A 26 -3.031 -4.140 5.289 1.00 0.00 O ATOM 263 CB ILE A 26 -0.502 -1.839 5.668 1.00 0.00 C ATOM 264 CG1 ILE A 26 -0.485 -0.323 5.984 1.00 0.00 C ATOM 265 CG2 ILE A 26 -0.721 -1.953 4.146 1.00 0.00 C ATOM 266 CD1 ILE A 26 0.002 0.104 7.367 1.00 0.00 C ATOM 0 H ILE A 26 -0.161 -2.783 7.995 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.473 -2.042 6.426 1.00 0.00 H new ATOM 0 HB ILE A 26 0.442 -2.276 5.994 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.142 0.169 5.240 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -1.497 0.060 5.851 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.041 -1.373 3.624 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.650 -2.998 3.846 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.708 -1.568 3.891 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.040 1.190 7.448 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.635 -0.342 8.131 1.00 0.00 H new ATOM 0 HD13 ILE A 26 1.029 -0.231 7.511 1.00 0.00 H new ATOM 277 N GLU A 27 -0.997 -4.970 5.745 1.00 0.00 N ATOM 278 CA GLU A 27 -1.101 -6.147 4.861 1.00 0.00 C ATOM 279 C GLU A 27 -2.320 -7.033 5.173 1.00 0.00 C ATOM 280 O GLU A 27 -2.946 -7.556 4.244 1.00 0.00 O ATOM 281 CB GLU A 27 0.203 -6.974 4.902 1.00 0.00 C ATOM 282 CG GLU A 27 0.311 -7.950 3.716 1.00 0.00 C ATOM 283 CD GLU A 27 1.671 -8.649 3.638 1.00 0.00 C ATOM 284 OE1 GLU A 27 1.846 -9.735 4.240 1.00 0.00 O ATOM 285 OE2 GLU A 27 2.581 -8.157 2.934 1.00 0.00 O ATOM 0 H GLU A 27 -0.161 -4.969 6.330 1.00 0.00 H new ATOM 0 HA GLU A 27 -1.250 -5.765 3.851 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.059 -6.300 4.894 1.00 0.00 H new ATOM 0 HB3 GLU A 27 0.247 -7.534 5.836 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.474 -8.702 3.799 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.134 -7.406 2.788 1.00 0.00 H new ATOM 290 N ARG A 28 -2.703 -7.160 6.455 1.00 0.00 N ATOM 291 CA ARG A 28 -3.914 -7.894 6.856 1.00 0.00 C ATOM 292 C ARG A 28 -5.185 -7.283 6.244 1.00 0.00 C ATOM 293 O ARG A 28 -6.061 -8.017 5.776 1.00 0.00 O ATOM 294 CB ARG A 28 -4.023 -7.944 8.393 1.00 0.00 C ATOM 295 CG ARG A 28 -5.276 -8.716 8.845 1.00 0.00 C ATOM 296 CD ARG A 28 -5.451 -8.746 10.366 1.00 0.00 C ATOM 297 NE ARG A 28 -6.850 -9.045 10.706 1.00 0.00 N ATOM 298 CZ ARG A 28 -7.460 -10.221 10.703 1.00 0.00 C ATOM 299 NH1 ARG A 28 -6.821 -11.354 10.507 1.00 0.00 N ATOM 300 NH2 ARG A 28 -8.760 -10.265 10.890 1.00 0.00 N ATOM 0 H ARG A 28 -2.185 -6.759 7.237 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.826 -8.910 6.472 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.133 -8.418 8.807 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.057 -6.929 8.790 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.158 -8.261 8.393 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.219 -9.739 8.472 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.794 -9.499 10.801 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.162 -7.785 10.793 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.423 -8.246 10.978 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.813 -11.350 10.349 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.333 -12.236 10.513 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.284 -9.402 11.035 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.245 -11.162 10.891 1.00 0.00 H new ATOM 311 N ALA A 29 -5.303 -5.951 6.264 1.00 0.00 N ATOM 312 CA ALA A 29 -6.471 -5.244 5.744 1.00 0.00 C ATOM 313 C ALA A 29 -6.399 -5.012 4.236 1.00 0.00 C ATOM 314 O ALA A 29 -7.445 -4.990 3.598 1.00 0.00 O ATOM 315 CB ALA A 29 -6.613 -3.894 6.448 1.00 0.00 C ATOM 0 H ALA A 29 -4.586 -5.333 6.644 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.337 -5.877 5.940 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.485 -3.370 6.057 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.735 -4.053 7.519 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.720 -3.295 6.270 1.00 0.00 H new ATOM 321 N LEU A 30 -5.203 -4.837 3.660 1.00 0.00 N ATOM 322 CA LEU A 30 -5.019 -4.411 2.271 1.00 0.00 C ATOM 323 C LEU A 30 -5.771 -5.318 1.295 1.00 0.00 C ATOM 324 O LEU A 30 -6.555 -4.826 0.498 1.00 0.00 O ATOM 325 CB LEU A 30 -3.513 -4.291 1.967 1.00 0.00 C ATOM 326 CG LEU A 30 -3.171 -3.806 0.540 1.00 0.00 C ATOM 327 CD1 LEU A 30 -3.920 -2.528 0.131 1.00 0.00 C ATOM 328 CD2 LEU A 30 -1.667 -3.525 0.451 1.00 0.00 C ATOM 0 H LEU A 30 -4.324 -4.990 4.155 1.00 0.00 H new ATOM 0 HA LEU A 30 -5.460 -3.424 2.132 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.067 -3.603 2.685 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.047 -5.264 2.125 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.480 -4.601 -0.139 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.632 -2.245 -0.881 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.994 -2.709 0.165 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.666 -1.722 0.819 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.420 -3.182 -0.554 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.397 -2.755 1.174 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.113 -4.438 0.670 1.00 0.00 H new ATOM 339 N GLU A 31 -5.630 -6.636 1.415 1.00 0.00 N ATOM 340 CA GLU A 31 -6.290 -7.596 0.519 1.00 0.00 C ATOM 341 C GLU A 31 -7.804 -7.706 0.795 1.00 0.00 C ATOM 342 O GLU A 31 -8.567 -8.160 -0.065 1.00 0.00 O ATOM 343 CB GLU A 31 -5.584 -8.958 0.624 1.00 0.00 C ATOM 344 CG GLU A 31 -4.065 -8.820 0.423 1.00 0.00 C ATOM 345 CD GLU A 31 -3.396 -10.176 0.236 1.00 0.00 C ATOM 346 OE1 GLU A 31 -3.140 -10.857 1.257 1.00 0.00 O ATOM 347 OE2 GLU A 31 -3.151 -10.573 -0.927 1.00 0.00 O ATOM 0 H GLU A 31 -5.056 -7.074 2.135 1.00 0.00 H new ATOM 0 HA GLU A 31 -6.203 -7.233 -0.505 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.785 -9.399 1.600 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.991 -9.639 -0.123 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -3.868 -8.194 -0.447 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.628 -8.314 1.284 1.00 0.00 H new ATOM 352 N ARG A 32 -8.233 -7.237 1.976 1.00 0.00 N ATOM 353 CA ARG A 32 -9.623 -7.105 2.418 1.00 0.00 C ATOM 354 C ARG A 32 -10.226 -5.711 2.128 1.00 0.00 C ATOM 355 O ARG A 32 -11.400 -5.480 2.435 1.00 0.00 O ATOM 356 CB ARG A 32 -9.726 -7.445 3.917 1.00 0.00 C ATOM 357 CG ARG A 32 -9.358 -8.906 4.221 1.00 0.00 C ATOM 358 CD ARG A 32 -9.462 -9.172 5.727 1.00 0.00 C ATOM 359 NE ARG A 32 -9.342 -10.605 6.041 1.00 0.00 N ATOM 360 CZ ARG A 32 -8.228 -11.300 6.233 1.00 0.00 C ATOM 361 NH1 ARG A 32 -7.031 -10.756 6.187 1.00 0.00 N ATOM 362 NH2 ARG A 32 -8.322 -12.588 6.480 1.00 0.00 N ATOM 0 H ARG A 32 -7.576 -6.921 2.689 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.214 -7.814 1.838 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.068 -6.784 4.481 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -10.742 -7.252 4.260 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.023 -9.577 3.678 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.345 -9.114 3.876 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -8.680 -8.620 6.248 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.417 -8.798 6.097 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.217 -11.124 6.120 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.931 -9.759 5.997 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.203 -11.331 6.341 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -9.238 -13.034 6.521 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.478 -13.141 6.631 1.00 0.00 H new ATOM 373 N LEU A 33 -9.475 -4.767 1.544 1.00 0.00 N ATOM 374 CA LEU A 33 -10.049 -3.569 0.904 1.00 0.00 C ATOM 375 C LEU A 33 -10.807 -3.925 -0.387 1.00 0.00 C ATOM 376 O LEU A 33 -10.764 -5.057 -0.879 1.00 0.00 O ATOM 377 CB LEU A 33 -8.963 -2.511 0.611 1.00 0.00 C ATOM 378 CG LEU A 33 -8.099 -2.072 1.805 1.00 0.00 C ATOM 379 CD1 LEU A 33 -7.139 -0.964 1.356 1.00 0.00 C ATOM 380 CD2 LEU A 33 -8.913 -1.576 3.004 1.00 0.00 C ATOM 0 H LEU A 33 -8.457 -4.809 1.500 1.00 0.00 H new ATOM 0 HA LEU A 33 -10.762 -3.143 1.610 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -8.303 -2.903 -0.163 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -9.449 -1.627 0.197 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.556 -2.957 2.138 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.525 -0.650 2.200 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.496 -1.340 0.560 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -7.712 -0.113 0.988 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.237 -1.284 3.807 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -9.514 -0.717 2.705 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -9.568 -2.374 3.354 1.00 0.00 H new ATOM 391 N LYS A 34 -11.485 -2.926 -0.953 1.00 0.00 N ATOM 392 CA LYS A 34 -12.139 -3.013 -2.260 1.00 0.00 C ATOM 393 C LYS A 34 -11.139 -2.924 -3.427 1.00 0.00 C ATOM 394 O LYS A 34 -10.062 -2.336 -3.296 1.00 0.00 O ATOM 395 CB LYS A 34 -13.224 -1.926 -2.340 1.00 0.00 C ATOM 396 CG LYS A 34 -12.681 -0.488 -2.423 1.00 0.00 C ATOM 397 CD LYS A 34 -13.837 0.513 -2.329 1.00 0.00 C ATOM 398 CE LYS A 34 -13.350 1.947 -2.556 1.00 0.00 C ATOM 399 NZ LYS A 34 -14.469 2.900 -2.393 1.00 0.00 N ATOM 0 H LYS A 34 -11.597 -2.015 -0.507 1.00 0.00 H new ATOM 0 HA LYS A 34 -12.604 -3.994 -2.358 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -13.848 -2.116 -3.213 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -13.868 -2.008 -1.464 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -11.970 -0.312 -1.616 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -12.142 -0.347 -3.360 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -14.598 0.264 -3.068 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -14.308 0.437 -1.349 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -12.555 2.185 -1.849 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -12.926 2.041 -3.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -14.125 3.869 -2.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -15.215 2.681 -3.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -14.855 2.821 -1.431 1.00 0.00 H new ATOM 409 N GLY A 35 -11.478 -3.481 -4.594 1.00 0.00 N ATOM 410 CA GLY A 35 -10.798 -3.261 -5.887 1.00 0.00 C ATOM 411 C GLY A 35 -9.405 -3.887 -6.047 1.00 0.00 C ATOM 412 O GLY A 35 -9.068 -4.328 -7.145 1.00 0.00 O ATOM 0 H GLY A 35 -12.265 -4.125 -4.673 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -11.439 -3.649 -6.679 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -10.709 -2.186 -6.046 1.00 0.00 H new ATOM 416 N VAL A 36 -8.597 -3.936 -4.988 1.00 0.00 N ATOM 417 CA VAL A 36 -7.248 -4.525 -4.989 1.00 0.00 C ATOM 418 C VAL A 36 -7.293 -6.062 -4.921 1.00 0.00 C ATOM 419 O VAL A 36 -8.189 -6.647 -4.309 1.00 0.00 O ATOM 420 CB VAL A 36 -6.331 -3.938 -3.889 1.00 0.00 C ATOM 421 CG1 VAL A 36 -6.353 -2.396 -3.851 1.00 0.00 C ATOM 422 CG2 VAL A 36 -6.678 -4.443 -2.487 1.00 0.00 C ATOM 0 H VAL A 36 -8.865 -3.558 -4.079 1.00 0.00 H new ATOM 0 HA VAL A 36 -6.802 -4.248 -5.944 1.00 0.00 H new ATOM 0 HB VAL A 36 -5.335 -4.285 -4.164 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -5.691 -2.042 -3.060 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -6.015 -2.004 -4.810 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -7.368 -2.051 -3.656 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -6.000 -3.995 -1.761 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -7.704 -4.166 -2.244 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -6.578 -5.528 -2.456 1.00 0.00 H new ATOM 432 N ALA A 37 -6.316 -6.710 -5.558 1.00 0.00 N ATOM 433 CA ALA A 37 -6.263 -8.159 -5.759 1.00 0.00 C ATOM 434 C ALA A 37 -5.245 -8.874 -4.856 1.00 0.00 C ATOM 435 O ALA A 37 -5.597 -9.862 -4.213 1.00 0.00 O ATOM 436 CB ALA A 37 -5.947 -8.410 -7.239 1.00 0.00 C ATOM 0 H ALA A 37 -5.514 -6.225 -5.961 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.230 -8.579 -5.480 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.900 -9.483 -7.424 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.728 -7.969 -7.858 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.988 -7.957 -7.488 1.00 0.00 H new ATOM 442 N GLU A 38 -3.997 -8.399 -4.788 1.00 0.00 N ATOM 443 CA GLU A 38 -2.895 -9.118 -4.132 1.00 0.00 C ATOM 444 C GLU A 38 -1.712 -8.203 -3.808 1.00 0.00 C ATOM 445 O GLU A 38 -1.465 -7.248 -4.544 1.00 0.00 O ATOM 446 CB GLU A 38 -2.480 -10.379 -4.916 1.00 0.00 C ATOM 447 CG GLU A 38 -2.052 -10.115 -6.361 1.00 0.00 C ATOM 448 CD GLU A 38 -1.663 -11.403 -7.073 1.00 0.00 C ATOM 449 OE1 GLU A 38 -2.577 -12.124 -7.535 1.00 0.00 O ATOM 450 OE2 GLU A 38 -0.446 -11.679 -7.209 1.00 0.00 O ATOM 0 H GLU A 38 -3.720 -7.502 -5.187 1.00 0.00 H new ATOM 0 HA GLU A 38 -3.274 -9.466 -3.171 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.658 -10.865 -4.390 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.315 -11.080 -4.920 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.867 -9.632 -6.900 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.209 -9.424 -6.371 1.00 0.00 H new ATOM 455 N ALA A 39 -0.983 -8.458 -2.715 1.00 0.00 N ATOM 456 CA ALA A 39 -0.011 -7.499 -2.174 1.00 0.00 C ATOM 457 C ALA A 39 1.096 -8.115 -1.295 1.00 0.00 C ATOM 458 O ALA A 39 0.997 -9.245 -0.807 1.00 0.00 O ATOM 459 CB ALA A 39 -0.790 -6.417 -1.412 1.00 0.00 C ATOM 0 H ALA A 39 -1.049 -9.327 -2.184 1.00 0.00 H new ATOM 0 HA ALA A 39 0.535 -7.078 -3.018 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.092 -5.689 -0.998 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -1.476 -5.915 -2.094 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.356 -6.878 -0.602 1.00 0.00 H new ATOM 465 N SER A 40 2.171 -7.354 -1.074 1.00 0.00 N ATOM 466 CA SER A 40 3.314 -7.746 -0.236 1.00 0.00 C ATOM 467 C SER A 40 4.101 -6.537 0.310 1.00 0.00 C ATOM 468 O SER A 40 4.585 -5.706 -0.462 1.00 0.00 O ATOM 469 CB SER A 40 4.294 -8.624 -1.030 1.00 0.00 C ATOM 470 OG SER A 40 3.690 -9.760 -1.635 1.00 0.00 O ATOM 0 H SER A 40 2.276 -6.425 -1.482 1.00 0.00 H new ATOM 0 HA SER A 40 2.889 -8.295 0.604 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.763 -8.018 -1.805 1.00 0.00 H new ATOM 0 HB3 SER A 40 5.088 -8.959 -0.363 1.00 0.00 H new ATOM 0 HG SER A 40 4.369 -10.270 -2.123 1.00 0.00 H new ATOM 475 N VAL A 41 4.289 -6.454 1.628 1.00 0.00 N ATOM 476 CA VAL A 41 5.134 -5.447 2.305 1.00 0.00 C ATOM 477 C VAL A 41 6.636 -5.758 2.216 1.00 0.00 C ATOM 478 O VAL A 41 7.044 -6.923 2.190 1.00 0.00 O ATOM 479 CB VAL A 41 4.731 -5.261 3.787 1.00 0.00 C ATOM 480 CG1 VAL A 41 3.273 -4.784 3.871 1.00 0.00 C ATOM 481 CG2 VAL A 41 4.974 -6.524 4.638 1.00 0.00 C ATOM 0 H VAL A 41 3.848 -7.102 2.281 1.00 0.00 H new ATOM 0 HA VAL A 41 4.956 -4.516 1.766 1.00 0.00 H new ATOM 0 HB VAL A 41 5.378 -4.495 4.215 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.992 -4.654 4.916 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.170 -3.834 3.347 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.621 -5.525 3.410 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.672 -6.332 5.668 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.389 -7.351 4.236 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.033 -6.782 4.612 1.00 0.00 H new ATOM 491 N THR A 42 7.456 -4.700 2.225 1.00 0.00 N ATOM 492 CA THR A 42 8.925 -4.754 2.241 1.00 0.00 C ATOM 493 C THR A 42 9.426 -3.903 3.408 1.00 0.00 C ATOM 494 O THR A 42 9.552 -2.684 3.302 1.00 0.00 O ATOM 495 CB THR A 42 9.483 -4.269 0.900 1.00 0.00 C ATOM 496 OG1 THR A 42 8.965 -5.087 -0.123 1.00 0.00 O ATOM 497 CG2 THR A 42 10.999 -4.388 0.843 1.00 0.00 C ATOM 0 H THR A 42 7.101 -3.744 2.221 1.00 0.00 H new ATOM 0 HA THR A 42 9.271 -5.778 2.380 1.00 0.00 H new ATOM 0 HB THR A 42 9.200 -3.223 0.780 1.00 0.00 H new ATOM 0 HG1 THR A 42 9.312 -4.787 -0.989 1.00 0.00 H new ATOM 0 HG21 THR A 42 11.356 -4.034 -0.124 1.00 0.00 H new ATOM 0 HG22 THR A 42 11.441 -3.785 1.636 1.00 0.00 H new ATOM 0 HG23 THR A 42 11.287 -5.431 0.976 1.00 0.00 H new ATOM 505 N VAL A 43 9.674 -4.554 4.542 1.00 0.00 N ATOM 506 CA VAL A 43 9.960 -3.892 5.829 1.00 0.00 C ATOM 507 C VAL A 43 11.357 -3.250 5.872 1.00 0.00 C ATOM 508 O VAL A 43 11.517 -2.209 6.507 1.00 0.00 O ATOM 509 CB VAL A 43 9.773 -4.897 6.990 1.00 0.00 C ATOM 510 CG1 VAL A 43 10.373 -4.459 8.339 1.00 0.00 C ATOM 511 CG2 VAL A 43 8.268 -5.120 7.197 1.00 0.00 C ATOM 0 H VAL A 43 9.684 -5.572 4.602 1.00 0.00 H new ATOM 0 HA VAL A 43 9.248 -3.075 5.942 1.00 0.00 H new ATOM 0 HB VAL A 43 10.309 -5.798 6.693 1.00 0.00 H new ATOM 0 HG11 VAL A 43 10.189 -5.231 9.087 1.00 0.00 H new ATOM 0 HG12 VAL A 43 11.447 -4.310 8.228 1.00 0.00 H new ATOM 0 HG13 VAL A 43 9.908 -3.526 8.658 1.00 0.00 H new ATOM 0 HG21 VAL A 43 8.114 -5.827 8.012 1.00 0.00 H new ATOM 0 HG22 VAL A 43 7.790 -4.172 7.443 1.00 0.00 H new ATOM 0 HG23 VAL A 43 7.830 -5.520 6.282 1.00 0.00 H new ATOM 521 N ALA A 44 12.358 -3.822 5.187 1.00 0.00 N ATOM 522 CA ALA A 44 13.759 -3.382 5.274 1.00 0.00 C ATOM 523 C ALA A 44 14.002 -1.951 4.756 1.00 0.00 C ATOM 524 O ALA A 44 14.965 -1.300 5.176 1.00 0.00 O ATOM 525 CB ALA A 44 14.628 -4.398 4.525 1.00 0.00 C ATOM 0 H ALA A 44 12.218 -4.608 4.553 1.00 0.00 H new ATOM 0 HA ALA A 44 14.031 -3.342 6.329 1.00 0.00 H new ATOM 0 HB1 ALA A 44 15.673 -4.091 4.577 1.00 0.00 H new ATOM 0 HB2 ALA A 44 14.515 -5.381 4.983 1.00 0.00 H new ATOM 0 HB3 ALA A 44 14.315 -4.446 3.482 1.00 0.00 H new ATOM 531 N THR A 45 13.120 -1.438 3.891 1.00 0.00 N ATOM 532 CA THR A 45 13.109 -0.048 3.399 1.00 0.00 C ATOM 533 C THR A 45 11.880 0.740 3.839 1.00 0.00 C ATOM 534 O THR A 45 11.951 1.967 3.892 1.00 0.00 O ATOM 535 CB THR A 45 13.180 -0.022 1.865 1.00 0.00 C ATOM 536 OG1 THR A 45 12.365 -1.035 1.324 1.00 0.00 O ATOM 537 CG2 THR A 45 14.602 -0.217 1.346 1.00 0.00 C ATOM 0 H THR A 45 12.364 -1.998 3.497 1.00 0.00 H new ATOM 0 HA THR A 45 13.986 0.429 3.838 1.00 0.00 H new ATOM 0 HB THR A 45 12.831 0.962 1.552 1.00 0.00 H new ATOM 0 HG1 THR A 45 12.741 -1.336 0.471 1.00 0.00 H new ATOM 0 HG21 THR A 45 14.598 -0.191 0.256 1.00 0.00 H new ATOM 0 HG22 THR A 45 15.241 0.580 1.726 1.00 0.00 H new ATOM 0 HG23 THR A 45 14.984 -1.180 1.684 1.00 0.00 H new ATOM 545 N GLY A 46 10.757 0.083 4.150 1.00 0.00 N ATOM 546 CA GLY A 46 9.435 0.713 4.144 1.00 0.00 C ATOM 547 C GLY A 46 8.972 0.946 2.703 1.00 0.00 C ATOM 548 O GLY A 46 8.796 2.085 2.261 1.00 0.00 O ATOM 0 H GLY A 46 10.741 -0.902 4.413 1.00 0.00 H new ATOM 0 HA2 GLY A 46 8.719 0.079 4.667 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.473 1.661 4.680 1.00 0.00 H new ATOM 552 N ARG A 47 8.784 -0.151 1.964 1.00 0.00 N ATOM 553 CA ARG A 47 8.231 -0.185 0.603 1.00 0.00 C ATOM 554 C ARG A 47 7.111 -1.236 0.509 1.00 0.00 C ATOM 555 O ARG A 47 6.863 -1.983 1.459 1.00 0.00 O ATOM 556 CB ARG A 47 9.357 -0.434 -0.423 1.00 0.00 C ATOM 557 CG ARG A 47 10.301 0.776 -0.562 1.00 0.00 C ATOM 558 CD ARG A 47 11.423 0.543 -1.583 1.00 0.00 C ATOM 559 NE ARG A 47 10.912 0.414 -2.959 1.00 0.00 N ATOM 560 CZ ARG A 47 10.518 1.387 -3.777 1.00 0.00 C ATOM 561 NH1 ARG A 47 10.566 2.660 -3.452 1.00 0.00 N ATOM 562 NH2 ARG A 47 10.068 1.092 -4.973 1.00 0.00 N ATOM 0 H ARG A 47 9.022 -1.080 2.311 1.00 0.00 H new ATOM 0 HA ARG A 47 7.786 0.782 0.367 1.00 0.00 H new ATOM 0 HB2 ARG A 47 9.933 -1.309 -0.121 1.00 0.00 H new ATOM 0 HB3 ARG A 47 8.917 -0.662 -1.394 1.00 0.00 H new ATOM 0 HG2 ARG A 47 9.722 1.650 -0.859 1.00 0.00 H new ATOM 0 HG3 ARG A 47 10.741 1.001 0.409 1.00 0.00 H new ATOM 0 HD2 ARG A 47 12.130 1.371 -1.537 1.00 0.00 H new ATOM 0 HD3 ARG A 47 11.972 -0.360 -1.316 1.00 0.00 H new ATOM 0 HE ARG A 47 10.853 -0.535 -3.329 1.00 0.00 H new ATOM 0 HH11 ARG A 47 10.918 2.940 -2.536 1.00 0.00 H new ATOM 0 HH12 ARG A 47 10.252 3.368 -4.116 1.00 0.00 H new ATOM 0 HH21 ARG A 47 10.021 0.119 -5.274 1.00 0.00 H new ATOM 0 HH22 ARG A 47 9.765 1.836 -5.602 1.00 0.00 H new ATOM 573 N LEU A 48 6.395 -1.273 -0.616 1.00 0.00 N ATOM 574 CA LEU A 48 5.187 -2.091 -0.791 1.00 0.00 C ATOM 575 C LEU A 48 4.974 -2.415 -2.276 1.00 0.00 C ATOM 576 O LEU A 48 5.312 -1.604 -3.138 1.00 0.00 O ATOM 577 CB LEU A 48 3.993 -1.339 -0.148 1.00 0.00 C ATOM 578 CG LEU A 48 3.034 -2.219 0.673 1.00 0.00 C ATOM 579 CD1 LEU A 48 2.127 -1.312 1.505 1.00 0.00 C ATOM 580 CD2 LEU A 48 2.149 -3.143 -0.174 1.00 0.00 C ATOM 0 H LEU A 48 6.639 -0.729 -1.444 1.00 0.00 H new ATOM 0 HA LEU A 48 5.287 -3.053 -0.289 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.384 -0.553 0.499 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.425 -0.848 -0.938 1.00 0.00 H new ATOM 0 HG LEU A 48 3.659 -2.863 1.292 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.442 -1.923 2.092 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.736 -0.704 2.174 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.556 -0.662 0.842 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.503 -3.729 0.480 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.536 -2.543 -0.847 1.00 0.00 H new ATOM 0 HD23 LEU A 48 2.778 -3.814 -0.758 1.00 0.00 H new ATOM 591 N THR A 49 4.409 -3.591 -2.564 1.00 0.00 N ATOM 592 CA THR A 49 3.979 -4.054 -3.893 1.00 0.00 C ATOM 593 C THR A 49 2.503 -4.396 -3.785 1.00 0.00 C ATOM 594 O THR A 49 2.116 -5.124 -2.874 1.00 0.00 O ATOM 595 CB THR A 49 4.773 -5.288 -4.353 1.00 0.00 C ATOM 596 OG1 THR A 49 6.151 -4.997 -4.372 1.00 0.00 O ATOM 597 CG2 THR A 49 4.394 -5.713 -5.772 1.00 0.00 C ATOM 0 H THR A 49 4.228 -4.286 -1.839 1.00 0.00 H new ATOM 0 HA THR A 49 4.158 -3.273 -4.632 1.00 0.00 H new ATOM 0 HB THR A 49 4.539 -6.088 -3.650 1.00 0.00 H new ATOM 0 HG1 THR A 49 6.649 -5.789 -4.664 1.00 0.00 H new ATOM 0 HG21 THR A 49 4.978 -6.588 -6.058 1.00 0.00 H new ATOM 0 HG22 THR A 49 3.332 -5.958 -5.807 1.00 0.00 H new ATOM 0 HG23 THR A 49 4.601 -4.897 -6.464 1.00 0.00 H new ATOM 605 N VAL A 50 1.691 -3.883 -4.703 1.00 0.00 N ATOM 606 CA VAL A 50 0.237 -4.101 -4.742 1.00 0.00 C ATOM 607 C VAL A 50 -0.242 -4.295 -6.183 1.00 0.00 C ATOM 608 O VAL A 50 0.274 -3.670 -7.107 1.00 0.00 O ATOM 609 CB VAL A 50 -0.519 -2.949 -4.032 1.00 0.00 C ATOM 610 CG1 VAL A 50 -0.360 -1.600 -4.753 1.00 0.00 C ATOM 611 CG2 VAL A 50 -2.018 -3.250 -3.849 1.00 0.00 C ATOM 0 H VAL A 50 2.027 -3.289 -5.461 1.00 0.00 H new ATOM 0 HA VAL A 50 0.012 -5.017 -4.195 1.00 0.00 H new ATOM 0 HB VAL A 50 -0.054 -2.874 -3.049 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -0.910 -0.831 -4.211 1.00 0.00 H new ATOM 0 HG12 VAL A 50 0.696 -1.331 -4.793 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -0.752 -1.681 -5.767 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -2.499 -2.411 -3.347 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -2.480 -3.403 -4.824 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -2.137 -4.150 -3.246 1.00 0.00 H new ATOM 621 N THR A 51 -1.235 -5.165 -6.362 1.00 0.00 N ATOM 622 CA THR A 51 -1.920 -5.461 -7.623 1.00 0.00 C ATOM 623 C THR A 51 -3.371 -5.047 -7.486 1.00 0.00 C ATOM 624 O THR A 51 -4.024 -5.448 -6.526 1.00 0.00 O ATOM 625 CB THR A 51 -1.816 -6.959 -7.915 1.00 0.00 C ATOM 626 OG1 THR A 51 -0.458 -7.258 -8.136 1.00 0.00 O ATOM 627 CG2 THR A 51 -2.535 -7.354 -9.207 1.00 0.00 C ATOM 0 H THR A 51 -1.606 -5.715 -5.587 1.00 0.00 H new ATOM 0 HA THR A 51 -1.462 -4.914 -8.447 1.00 0.00 H new ATOM 0 HB THR A 51 -2.260 -7.488 -7.072 1.00 0.00 H new ATOM 0 HG1 THR A 51 -0.360 -8.215 -8.325 1.00 0.00 H new ATOM 0 HG21 THR A 51 -2.431 -8.427 -9.368 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.592 -7.100 -9.127 1.00 0.00 H new ATOM 0 HG23 THR A 51 -2.095 -6.817 -10.047 1.00 0.00 H new ATOM 635 N TYR A 52 -3.886 -4.281 -8.448 1.00 0.00 N ATOM 636 CA TYR A 52 -5.258 -3.759 -8.418 1.00 0.00 C ATOM 637 C TYR A 52 -5.845 -3.448 -9.803 1.00 0.00 C ATOM 638 O TYR A 52 -5.124 -3.396 -10.800 1.00 0.00 O ATOM 639 CB TYR A 52 -5.318 -2.541 -7.480 1.00 0.00 C ATOM 640 CG TYR A 52 -4.482 -1.318 -7.835 1.00 0.00 C ATOM 641 CD1 TYR A 52 -4.836 -0.484 -8.915 1.00 0.00 C ATOM 642 CD2 TYR A 52 -3.398 -0.954 -7.012 1.00 0.00 C ATOM 643 CE1 TYR A 52 -4.122 0.703 -9.163 1.00 0.00 C ATOM 644 CE2 TYR A 52 -2.686 0.238 -7.245 1.00 0.00 C ATOM 645 CZ TYR A 52 -3.061 1.083 -8.311 1.00 0.00 C ATOM 646 OH TYR A 52 -2.424 2.267 -8.514 1.00 0.00 O ATOM 0 H TYR A 52 -3.361 -4.002 -9.277 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.896 -4.553 -8.030 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -6.359 -2.224 -7.411 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -5.019 -2.872 -6.485 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -5.661 -0.758 -9.556 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -3.110 -1.597 -6.193 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -4.386 1.325 -10.006 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -1.855 0.505 -6.609 1.00 0.00 H new ATOM 0 HH TYR A 52 -1.720 2.379 -7.842 1.00 0.00 H new ATOM 655 N ASP A 53 -7.161 -3.214 -9.857 1.00 0.00 N ATOM 656 CA ASP A 53 -7.888 -2.791 -11.046 1.00 0.00 C ATOM 657 C ASP A 53 -7.781 -1.257 -11.173 1.00 0.00 C ATOM 658 O ASP A 53 -8.340 -0.539 -10.331 1.00 0.00 O ATOM 659 CB ASP A 53 -9.342 -3.259 -10.907 1.00 0.00 C ATOM 660 CG ASP A 53 -10.175 -2.889 -12.130 1.00 0.00 C ATOM 661 OD1 ASP A 53 -10.604 -1.722 -12.247 1.00 0.00 O ATOM 662 OD2 ASP A 53 -10.400 -3.768 -12.990 1.00 0.00 O ATOM 0 H ASP A 53 -7.765 -3.319 -9.042 1.00 0.00 H new ATOM 0 HA ASP A 53 -7.471 -3.229 -11.953 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -9.364 -4.340 -10.765 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -9.784 -2.812 -10.017 1.00 0.00 H new ATOM 666 N PRO A 54 -7.070 -0.737 -12.194 1.00 0.00 N ATOM 667 CA PRO A 54 -6.749 0.683 -12.307 1.00 0.00 C ATOM 668 C PRO A 54 -7.960 1.537 -12.712 1.00 0.00 C ATOM 669 O PRO A 54 -7.791 2.726 -12.968 1.00 0.00 O ATOM 670 CB PRO A 54 -5.610 0.746 -13.335 1.00 0.00 C ATOM 671 CG PRO A 54 -5.918 -0.422 -14.265 1.00 0.00 C ATOM 672 CD PRO A 54 -6.487 -1.468 -13.311 1.00 0.00 C ATOM 0 HA PRO A 54 -6.450 1.104 -11.347 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -5.602 1.696 -13.870 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -4.634 0.638 -12.862 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -6.635 -0.146 -15.038 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -5.024 -0.782 -14.774 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -7.240 -2.079 -13.810 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -5.705 -2.144 -12.966 1.00 0.00 H new ATOM 677 N LYS A 55 -9.166 0.958 -12.771 1.00 0.00 N ATOM 678 CA LYS A 55 -10.405 1.664 -13.141 1.00 0.00 C ATOM 679 C LYS A 55 -11.302 1.809 -11.901 1.00 0.00 C ATOM 680 O LYS A 55 -11.782 2.902 -11.599 1.00 0.00 O ATOM 681 CB LYS A 55 -11.148 0.914 -14.268 1.00 0.00 C ATOM 682 CG LYS A 55 -10.313 0.555 -15.513 1.00 0.00 C ATOM 683 CD LYS A 55 -11.180 -0.233 -16.512 1.00 0.00 C ATOM 684 CE LYS A 55 -10.354 -0.861 -17.646 1.00 0.00 C ATOM 685 NZ LYS A 55 -11.099 -1.955 -18.322 1.00 0.00 N ATOM 0 H LYS A 55 -9.313 -0.029 -12.560 1.00 0.00 H new ATOM 0 HA LYS A 55 -10.150 2.656 -13.515 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -11.559 -0.007 -13.854 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -11.993 1.525 -14.587 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -9.935 1.463 -15.983 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -9.446 -0.039 -15.222 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -11.717 -1.019 -15.980 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -11.930 0.432 -16.940 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -10.092 -0.094 -18.375 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -9.419 -1.251 -17.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -10.513 -2.356 -19.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -11.327 -2.698 -17.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -11.979 -1.577 -18.727 1.00 0.00 H new ATOM 695 N GLN A 56 -11.445 0.724 -11.132 1.00 0.00 N ATOM 696 CA GLN A 56 -12.081 0.706 -9.813 1.00 0.00 C ATOM 697 C GLN A 56 -11.273 1.512 -8.782 1.00 0.00 C ATOM 698 O GLN A 56 -11.888 2.180 -7.951 1.00 0.00 O ATOM 699 CB GLN A 56 -12.222 -0.750 -9.323 1.00 0.00 C ATOM 700 CG GLN A 56 -13.216 -1.623 -10.119 1.00 0.00 C ATOM 701 CD GLN A 56 -14.691 -1.333 -9.828 1.00 0.00 C ATOM 702 OE1 GLN A 56 -15.051 -0.416 -9.096 1.00 0.00 O ATOM 703 NE2 GLN A 56 -15.600 -2.107 -10.374 1.00 0.00 N ATOM 0 H GLN A 56 -11.110 -0.195 -11.421 1.00 0.00 H new ATOM 0 HA GLN A 56 -13.064 1.167 -9.912 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -11.241 -1.224 -9.357 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -12.533 -0.735 -8.278 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -13.034 -1.479 -11.184 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -13.015 -2.672 -9.900 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -15.317 -2.873 -10.985 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -16.589 -1.942 -10.188 1.00 0.00 H new ATOM 710 N VAL A 57 -9.929 1.466 -8.803 1.00 0.00 N ATOM 711 CA VAL A 57 -9.096 2.123 -7.768 1.00 0.00 C ATOM 712 C VAL A 57 -7.757 2.668 -8.303 1.00 0.00 C ATOM 713 O VAL A 57 -7.453 2.543 -9.487 1.00 0.00 O ATOM 714 CB VAL A 57 -8.865 1.223 -6.518 1.00 0.00 C ATOM 715 CG1 VAL A 57 -10.162 0.770 -5.824 1.00 0.00 C ATOM 716 CG2 VAL A 57 -8.032 -0.028 -6.844 1.00 0.00 C ATOM 0 H VAL A 57 -9.392 0.982 -9.523 1.00 0.00 H new ATOM 0 HA VAL A 57 -9.684 2.986 -7.454 1.00 0.00 H new ATOM 0 HB VAL A 57 -8.318 1.869 -5.831 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.916 0.148 -4.964 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -10.721 1.644 -5.491 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -10.769 0.197 -6.525 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -7.899 -0.622 -5.940 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -8.549 -0.623 -7.597 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -7.057 0.274 -7.227 1.00 0.00 H new ATOM 726 N SER A 58 -6.967 3.298 -7.426 1.00 0.00 N ATOM 727 CA SER A 58 -5.613 3.824 -7.677 1.00 0.00 C ATOM 728 C SER A 58 -4.805 3.919 -6.361 1.00 0.00 C ATOM 729 O SER A 58 -5.199 3.300 -5.368 1.00 0.00 O ATOM 730 CB SER A 58 -5.708 5.190 -8.379 1.00 0.00 C ATOM 731 OG SER A 58 -6.108 6.240 -7.500 1.00 0.00 O ATOM 0 H SER A 58 -7.269 3.466 -6.466 1.00 0.00 H new ATOM 0 HA SER A 58 -5.081 3.136 -8.333 1.00 0.00 H new ATOM 0 HB2 SER A 58 -4.740 5.437 -8.815 1.00 0.00 H new ATOM 0 HB3 SER A 58 -6.420 5.121 -9.202 1.00 0.00 H new ATOM 0 HG SER A 58 -6.150 7.084 -7.996 1.00 0.00 H new ATOM 736 N GLU A 59 -3.742 4.744 -6.304 1.00 0.00 N ATOM 737 CA GLU A 59 -2.982 5.044 -5.073 1.00 0.00 C ATOM 738 C GLU A 59 -3.876 5.403 -3.873 1.00 0.00 C ATOM 739 O GLU A 59 -3.520 5.143 -2.730 1.00 0.00 O ATOM 740 CB GLU A 59 -1.978 6.193 -5.326 1.00 0.00 C ATOM 741 CG GLU A 59 -2.621 7.594 -5.421 1.00 0.00 C ATOM 742 CD GLU A 59 -1.630 8.658 -5.879 1.00 0.00 C ATOM 743 OE1 GLU A 59 -0.822 9.145 -5.055 1.00 0.00 O ATOM 744 OE2 GLU A 59 -1.632 9.010 -7.085 1.00 0.00 O ATOM 0 H GLU A 59 -3.380 5.229 -7.125 1.00 0.00 H new ATOM 0 HA GLU A 59 -2.453 4.127 -4.816 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -1.241 6.199 -4.523 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.439 5.991 -6.251 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -3.460 7.559 -6.116 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -3.025 7.872 -4.448 1.00 0.00 H new ATOM 749 N ILE A 60 -5.049 5.984 -4.138 1.00 0.00 N ATOM 750 CA ILE A 60 -6.021 6.460 -3.151 1.00 0.00 C ATOM 751 C ILE A 60 -6.428 5.362 -2.162 1.00 0.00 C ATOM 752 O ILE A 60 -6.335 5.562 -0.951 1.00 0.00 O ATOM 753 CB ILE A 60 -7.227 7.033 -3.931 1.00 0.00 C ATOM 754 CG1 ILE A 60 -6.904 8.375 -4.630 1.00 0.00 C ATOM 755 CG2 ILE A 60 -8.474 7.137 -3.048 1.00 0.00 C ATOM 756 CD1 ILE A 60 -6.539 9.546 -3.707 1.00 0.00 C ATOM 0 H ILE A 60 -5.362 6.143 -5.096 1.00 0.00 H new ATOM 0 HA ILE A 60 -5.577 7.239 -2.532 1.00 0.00 H new ATOM 0 HB ILE A 60 -7.447 6.320 -4.725 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -6.077 8.212 -5.321 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -7.767 8.666 -5.229 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -9.300 7.544 -3.631 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -8.743 6.147 -2.680 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -8.268 7.795 -2.203 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.333 10.432 -4.307 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -7.370 9.750 -3.032 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -5.654 9.288 -3.125 1.00 0.00 H new ATOM 767 N THR A 61 -6.865 4.201 -2.659 1.00 0.00 N ATOM 768 CA THR A 61 -7.466 3.147 -1.826 1.00 0.00 C ATOM 769 C THR A 61 -6.463 2.560 -0.845 1.00 0.00 C ATOM 770 O THR A 61 -6.837 2.246 0.283 1.00 0.00 O ATOM 771 CB THR A 61 -8.090 2.089 -2.738 1.00 0.00 C ATOM 772 OG1 THR A 61 -9.161 2.725 -3.396 1.00 0.00 O ATOM 773 CG2 THR A 61 -8.623 0.860 -1.997 1.00 0.00 C ATOM 0 H THR A 61 -6.814 3.962 -3.649 1.00 0.00 H new ATOM 0 HA THR A 61 -8.254 3.578 -1.209 1.00 0.00 H new ATOM 0 HB THR A 61 -7.320 1.715 -3.412 1.00 0.00 H new ATOM 0 HG1 THR A 61 -9.921 2.109 -3.456 1.00 0.00 H new ATOM 0 HG21 THR A 61 -9.049 0.159 -2.715 1.00 0.00 H new ATOM 0 HG22 THR A 61 -7.807 0.378 -1.458 1.00 0.00 H new ATOM 0 HG23 THR A 61 -9.393 1.167 -1.290 1.00 0.00 H new ATOM 781 N ILE A 62 -5.195 2.465 -1.242 1.00 0.00 N ATOM 782 CA ILE A 62 -4.089 2.031 -0.377 1.00 0.00 C ATOM 783 C ILE A 62 -3.555 3.186 0.499 1.00 0.00 C ATOM 784 O ILE A 62 -3.250 2.949 1.670 1.00 0.00 O ATOM 785 CB ILE A 62 -3.026 1.301 -1.242 1.00 0.00 C ATOM 786 CG1 ILE A 62 -1.905 0.693 -0.374 1.00 0.00 C ATOM 787 CG2 ILE A 62 -2.450 2.175 -2.374 1.00 0.00 C ATOM 788 CD1 ILE A 62 -0.929 -0.208 -1.146 1.00 0.00 C ATOM 0 H ILE A 62 -4.898 2.691 -2.191 1.00 0.00 H new ATOM 0 HA ILE A 62 -4.441 1.305 0.356 1.00 0.00 H new ATOM 0 HB ILE A 62 -3.555 0.483 -1.732 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -1.343 1.502 0.093 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -2.358 0.114 0.431 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -1.714 1.602 -2.938 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -3.255 2.485 -3.040 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -1.973 3.057 -1.946 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -0.173 -0.594 -0.463 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -1.476 -1.040 -1.590 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -0.445 0.370 -1.933 1.00 0.00 H new ATOM 799 N GLN A 63 -3.535 4.434 0.008 1.00 0.00 N ATOM 800 CA GLN A 63 -3.224 5.626 0.812 1.00 0.00 C ATOM 801 C GLN A 63 -4.156 5.714 2.023 1.00 0.00 C ATOM 802 O GLN A 63 -3.666 5.841 3.135 1.00 0.00 O ATOM 803 CB GLN A 63 -3.323 6.913 -0.038 1.00 0.00 C ATOM 804 CG GLN A 63 -2.800 8.174 0.680 1.00 0.00 C ATOM 805 CD GLN A 63 -1.283 8.175 0.872 1.00 0.00 C ATOM 806 OE1 GLN A 63 -0.753 7.738 1.886 1.00 0.00 O ATOM 807 NE2 GLN A 63 -0.524 8.626 -0.104 1.00 0.00 N ATOM 0 H GLN A 63 -3.736 4.647 -0.969 1.00 0.00 H new ATOM 0 HA GLN A 63 -2.197 5.533 1.166 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -2.761 6.772 -0.961 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -4.364 7.072 -0.320 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -3.087 9.056 0.107 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -3.283 8.256 1.654 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -0.951 8.993 -0.954 1.00 0.00 H new ATOM 0 HE22 GLN A 63 0.492 8.609 -0.010 1.00 0.00 H new ATOM 814 N GLU A 64 -5.471 5.562 1.840 1.00 0.00 N ATOM 815 CA GLU A 64 -6.480 5.564 2.914 1.00 0.00 C ATOM 816 C GLU A 64 -6.212 4.566 4.054 1.00 0.00 C ATOM 817 O GLU A 64 -6.721 4.770 5.163 1.00 0.00 O ATOM 818 CB GLU A 64 -7.844 5.231 2.293 1.00 0.00 C ATOM 819 CG GLU A 64 -8.425 6.377 1.457 1.00 0.00 C ATOM 820 CD GLU A 64 -9.649 5.955 0.644 1.00 0.00 C ATOM 821 OE1 GLU A 64 -10.084 4.778 0.702 1.00 0.00 O ATOM 822 OE2 GLU A 64 -10.256 6.850 0.009 1.00 0.00 O ATOM 0 H GLU A 64 -5.879 5.430 0.915 1.00 0.00 H new ATOM 0 HA GLU A 64 -6.446 6.557 3.363 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -7.743 4.347 1.664 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -8.546 4.978 3.088 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -8.699 7.200 2.117 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -7.657 6.753 0.781 1.00 0.00 H new ATOM 827 N ARG A 65 -5.428 3.509 3.801 1.00 0.00 N ATOM 828 CA ARG A 65 -5.006 2.523 4.800 1.00 0.00 C ATOM 829 C ARG A 65 -3.688 2.927 5.466 1.00 0.00 C ATOM 830 O ARG A 65 -3.616 2.928 6.694 1.00 0.00 O ATOM 831 CB ARG A 65 -4.936 1.142 4.122 1.00 0.00 C ATOM 832 CG ARG A 65 -4.659 -0.051 5.058 1.00 0.00 C ATOM 833 CD ARG A 65 -5.534 -0.137 6.316 1.00 0.00 C ATOM 834 NE ARG A 65 -6.970 -0.018 6.004 1.00 0.00 N ATOM 835 CZ ARG A 65 -7.993 -0.218 6.825 1.00 0.00 C ATOM 836 NH1 ARG A 65 -7.864 -0.655 8.059 1.00 0.00 N ATOM 837 NH2 ARG A 65 -9.194 0.049 6.376 1.00 0.00 N ATOM 0 H ARG A 65 -5.061 3.313 2.870 1.00 0.00 H new ATOM 0 HA ARG A 65 -5.735 2.476 5.609 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -5.879 0.963 3.606 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -4.157 1.171 3.361 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -4.786 -0.971 4.488 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -3.615 -0.009 5.368 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -5.351 -1.086 6.820 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -5.248 0.653 7.010 1.00 0.00 H new ATOM 0 HE ARG A 65 -7.204 0.249 5.048 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -6.938 -0.860 8.433 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -8.690 -0.789 8.642 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -9.317 0.398 5.425 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -10.006 -0.092 6.977 1.00 0.00 H new ATOM 848 N ILE A 66 -2.658 3.328 4.710 1.00 0.00 N ATOM 849 CA ILE A 66 -1.395 3.830 5.302 1.00 0.00 C ATOM 850 C ILE A 66 -1.646 5.117 6.118 1.00 0.00 C ATOM 851 O ILE A 66 -1.185 5.235 7.256 1.00 0.00 O ATOM 852 CB ILE A 66 -0.301 4.019 4.213 1.00 0.00 C ATOM 853 CG1 ILE A 66 0.383 2.708 3.746 1.00 0.00 C ATOM 854 CG2 ILE A 66 0.853 4.856 4.779 1.00 0.00 C ATOM 855 CD1 ILE A 66 -0.464 1.769 2.891 1.00 0.00 C ATOM 0 H ILE A 66 -2.667 3.318 3.690 1.00 0.00 H new ATOM 0 HA ILE A 66 -1.017 3.080 5.997 1.00 0.00 H new ATOM 0 HB ILE A 66 -0.833 4.476 3.379 1.00 0.00 H new ATOM 0 HG12 ILE A 66 1.277 2.971 3.181 1.00 0.00 H new ATOM 0 HG13 ILE A 66 0.713 2.161 4.629 1.00 0.00 H new ATOM 0 HG21 ILE A 66 1.618 4.986 4.013 1.00 0.00 H new ATOM 0 HG22 ILE A 66 0.478 5.832 5.087 1.00 0.00 H new ATOM 0 HG23 ILE A 66 1.285 4.345 5.640 1.00 0.00 H new ATOM 0 HD11 ILE A 66 0.122 0.889 2.627 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -1.346 1.462 3.453 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -0.774 2.285 1.982 1.00 0.00 H new ATOM 866 N ALA A 67 -2.409 6.060 5.565 1.00 0.00 N ATOM 867 CA ALA A 67 -2.698 7.366 6.152 1.00 0.00 C ATOM 868 C ALA A 67 -3.518 7.288 7.451 1.00 0.00 C ATOM 869 O ALA A 67 -3.452 8.215 8.264 1.00 0.00 O ATOM 870 CB ALA A 67 -3.397 8.231 5.095 1.00 0.00 C ATOM 0 H ALA A 67 -2.860 5.928 4.660 1.00 0.00 H new ATOM 0 HA ALA A 67 -1.753 7.822 6.446 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -3.620 9.211 5.517 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -2.743 8.348 4.231 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -4.324 7.749 4.786 1.00 0.00 H new ATOM 876 N ALA A 68 -4.269 6.202 7.656 1.00 0.00 N ATOM 877 CA ALA A 68 -5.034 5.921 8.873 1.00 0.00 C ATOM 878 C ALA A 68 -4.181 5.210 9.945 1.00 0.00 C ATOM 879 O ALA A 68 -4.345 5.463 11.142 1.00 0.00 O ATOM 880 CB ALA A 68 -6.249 5.085 8.448 1.00 0.00 C ATOM 0 H ALA A 68 -4.364 5.469 6.954 1.00 0.00 H new ATOM 0 HA ALA A 68 -5.357 6.849 9.344 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -6.853 4.849 9.324 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -6.849 5.651 7.735 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -5.909 4.160 7.982 1.00 0.00 H new ATOM 886 N LEU A 69 -3.231 4.364 9.528 1.00 0.00 N ATOM 887 CA LEU A 69 -2.303 3.660 10.428 1.00 0.00 C ATOM 888 C LEU A 69 -1.145 4.534 10.947 1.00 0.00 C ATOM 889 O LEU A 69 -0.489 4.133 11.910 1.00 0.00 O ATOM 890 CB LEU A 69 -1.843 2.348 9.759 1.00 0.00 C ATOM 891 CG LEU A 69 -2.742 1.131 10.093 1.00 0.00 C ATOM 892 CD1 LEU A 69 -2.518 0.673 11.542 1.00 0.00 C ATOM 893 CD2 LEU A 69 -4.241 1.380 9.862 1.00 0.00 C ATOM 0 H LEU A 69 -3.082 4.145 8.543 1.00 0.00 H new ATOM 0 HA LEU A 69 -2.843 3.409 11.341 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -1.824 2.489 8.678 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -0.821 2.130 10.070 1.00 0.00 H new ATOM 0 HG LEU A 69 -2.441 0.348 9.397 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -3.159 -0.182 11.756 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -1.475 0.388 11.676 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -2.762 1.488 12.223 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -4.803 0.482 10.118 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -4.573 2.207 10.489 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -4.411 1.628 8.814 1.00 0.00 H new ATOM 904 N GLY A 70 -0.954 5.745 10.409 1.00 0.00 N ATOM 905 CA GLY A 70 -0.122 6.802 11.017 1.00 0.00 C ATOM 906 C GLY A 70 1.102 7.235 10.209 1.00 0.00 C ATOM 907 O GLY A 70 2.010 7.844 10.773 1.00 0.00 O ATOM 0 H GLY A 70 -1.378 6.027 9.525 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -0.749 7.677 11.188 1.00 0.00 H new ATOM 0 HA3 GLY A 70 0.215 6.455 11.994 1.00 0.00 H new ATOM 911 N TYR A 71 1.134 6.929 8.910 1.00 0.00 N ATOM 912 CA TYR A 71 2.238 7.268 7.992 1.00 0.00 C ATOM 913 C TYR A 71 1.688 7.912 6.697 1.00 0.00 C ATOM 914 O TYR A 71 0.496 8.227 6.640 1.00 0.00 O ATOM 915 CB TYR A 71 3.063 5.992 7.712 1.00 0.00 C ATOM 916 CG TYR A 71 3.150 5.011 8.870 1.00 0.00 C ATOM 917 CD1 TYR A 71 3.867 5.357 10.029 1.00 0.00 C ATOM 918 CD2 TYR A 71 2.440 3.792 8.823 1.00 0.00 C ATOM 919 CE1 TYR A 71 3.880 4.493 11.139 1.00 0.00 C ATOM 920 CE2 TYR A 71 2.444 2.927 9.934 1.00 0.00 C ATOM 921 CZ TYR A 71 3.166 3.277 11.098 1.00 0.00 C ATOM 922 OH TYR A 71 3.164 2.448 12.177 1.00 0.00 O ATOM 0 H TYR A 71 0.376 6.425 8.450 1.00 0.00 H new ATOM 0 HA TYR A 71 2.896 8.007 8.449 1.00 0.00 H new ATOM 0 HB2 TYR A 71 2.629 5.479 6.854 1.00 0.00 H new ATOM 0 HB3 TYR A 71 4.074 6.287 7.430 1.00 0.00 H new ATOM 0 HD1 TYR A 71 4.410 6.290 10.067 1.00 0.00 H new ATOM 0 HD2 TYR A 71 1.892 3.522 7.932 1.00 0.00 H new ATOM 0 HE1 TYR A 71 4.438 4.761 12.024 1.00 0.00 H new ATOM 0 HE2 TYR A 71 1.896 1.997 9.897 1.00 0.00 H new ATOM 0 HH TYR A 71 2.242 2.196 12.394 1.00 0.00 H new ATOM 931 N THR A 72 2.501 8.069 5.646 1.00 0.00 N ATOM 932 CA THR A 72 2.063 8.429 4.281 1.00 0.00 C ATOM 933 C THR A 72 2.824 7.592 3.256 1.00 0.00 C ATOM 934 O THR A 72 4.018 7.331 3.417 1.00 0.00 O ATOM 935 CB THR A 72 2.233 9.935 4.031 1.00 0.00 C ATOM 936 OG1 THR A 72 1.197 10.593 4.719 1.00 0.00 O ATOM 937 CG2 THR A 72 2.108 10.358 2.566 1.00 0.00 C ATOM 0 H THR A 72 3.511 7.947 5.717 1.00 0.00 H new ATOM 0 HA THR A 72 1.001 8.208 4.176 1.00 0.00 H new ATOM 0 HB THR A 72 3.239 10.191 4.362 1.00 0.00 H new ATOM 0 HG1 THR A 72 0.739 9.957 5.307 1.00 0.00 H new ATOM 0 HG21 THR A 72 2.242 11.437 2.486 1.00 0.00 H new ATOM 0 HG22 THR A 72 2.872 9.853 1.975 1.00 0.00 H new ATOM 0 HG23 THR A 72 1.121 10.086 2.192 1.00 0.00 H new ATOM 945 N LEU A 73 2.105 7.175 2.211 1.00 0.00 N ATOM 946 CA LEU A 73 2.589 6.404 1.062 1.00 0.00 C ATOM 947 C LEU A 73 2.999 7.326 -0.096 1.00 0.00 C ATOM 948 O LEU A 73 2.390 8.382 -0.309 1.00 0.00 O ATOM 949 CB LEU A 73 1.459 5.419 0.693 1.00 0.00 C ATOM 950 CG LEU A 73 1.642 4.564 -0.577 1.00 0.00 C ATOM 951 CD1 LEU A 73 0.878 3.248 -0.376 1.00 0.00 C ATOM 952 CD2 LEU A 73 1.086 5.248 -1.841 1.00 0.00 C ATOM 0 H LEU A 73 1.108 7.379 2.140 1.00 0.00 H new ATOM 0 HA LEU A 73 3.495 5.848 1.300 1.00 0.00 H new ATOM 0 HB2 LEU A 73 1.315 4.742 1.535 1.00 0.00 H new ATOM 0 HB3 LEU A 73 0.538 5.991 0.583 1.00 0.00 H new ATOM 0 HG LEU A 73 2.711 4.410 -0.724 1.00 0.00 H new ATOM 0 HD11 LEU A 73 0.991 2.623 -1.262 1.00 0.00 H new ATOM 0 HD12 LEU A 73 1.278 2.724 0.492 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -0.179 3.462 -0.215 1.00 0.00 H new ATOM 0 HD21 LEU A 73 1.242 4.600 -2.704 1.00 0.00 H new ATOM 0 HD22 LEU A 73 0.019 5.433 -1.715 1.00 0.00 H new ATOM 0 HD23 LEU A 73 1.603 6.195 -1.999 1.00 0.00 H new ATOM 963 N ALA A 74 3.993 6.901 -0.881 1.00 0.00 N ATOM 964 CA ALA A 74 4.488 7.622 -2.050 1.00 0.00 C ATOM 965 C ALA A 74 4.769 6.705 -3.254 1.00 0.00 C ATOM 966 O ALA A 74 5.659 5.853 -3.223 1.00 0.00 O ATOM 967 CB ALA A 74 5.745 8.395 -1.634 1.00 0.00 C ATOM 0 H ALA A 74 4.486 6.024 -0.714 1.00 0.00 H new ATOM 0 HA ALA A 74 3.711 8.307 -2.389 1.00 0.00 H new ATOM 0 HB1 ALA A 74 6.135 8.943 -2.491 1.00 0.00 H new ATOM 0 HB2 ALA A 74 5.494 9.096 -0.838 1.00 0.00 H new ATOM 0 HB3 ALA A 74 6.501 7.696 -1.276 1.00 0.00 H new ATOM 973 N GLU A 75 4.035 6.935 -4.342 1.00 0.00 N ATOM 974 CA GLU A 75 4.272 6.386 -5.675 1.00 0.00 C ATOM 975 C GLU A 75 4.415 7.595 -6.637 1.00 0.00 C ATOM 976 O GLU A 75 3.402 8.144 -7.097 1.00 0.00 O ATOM 977 CB GLU A 75 3.111 5.427 -6.012 1.00 0.00 C ATOM 978 CG GLU A 75 3.494 4.301 -6.976 1.00 0.00 C ATOM 979 CD GLU A 75 3.953 4.813 -8.339 1.00 0.00 C ATOM 980 OE1 GLU A 75 3.085 5.224 -9.147 1.00 0.00 O ATOM 981 OE2 GLU A 75 5.179 4.797 -8.595 1.00 0.00 O ATOM 0 H GLU A 75 3.216 7.542 -4.315 1.00 0.00 H new ATOM 0 HA GLU A 75 5.184 5.795 -5.757 1.00 0.00 H new ATOM 0 HB2 GLU A 75 2.736 4.988 -5.088 1.00 0.00 H new ATOM 0 HB3 GLU A 75 2.293 6.002 -6.447 1.00 0.00 H new ATOM 0 HG2 GLU A 75 4.290 3.704 -6.531 1.00 0.00 H new ATOM 0 HG3 GLU A 75 2.638 3.640 -7.112 1.00 0.00 H new ATOM 986 N PRO A 76 5.645 8.113 -6.848 1.00 0.00 N ATOM 987 CA PRO A 76 5.901 9.471 -7.355 1.00 0.00 C ATOM 988 C PRO A 76 5.805 9.639 -8.877 1.00 0.00 C ATOM 989 O PRO A 76 6.207 8.731 -9.638 1.00 0.00 O ATOM 990 CB PRO A 76 7.301 9.831 -6.844 1.00 0.00 C ATOM 991 CG PRO A 76 8.007 8.480 -6.783 1.00 0.00 C ATOM 992 CD PRO A 76 6.888 7.541 -6.339 1.00 0.00 C ATOM 0 HA PRO A 76 5.120 10.139 -6.992 1.00 0.00 H new ATOM 0 HB2 PRO A 76 7.810 10.521 -7.516 1.00 0.00 H new ATOM 0 HB3 PRO A 76 7.262 10.310 -5.865 1.00 0.00 H new ATOM 0 HG2 PRO A 76 8.417 8.193 -7.751 1.00 0.00 H new ATOM 0 HG3 PRO A 76 8.836 8.487 -6.075 1.00 0.00 H new ATOM 0 HD2 PRO A 76 7.044 6.537 -6.734 1.00 0.00 H new ATOM 0 HD3 PRO A 76 6.860 7.456 -5.253 1.00 0.00 H new