USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 495 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 ASN : amide:sc= -0.43 X(o=-0.43,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.373 X(o=-0.37,f=-0.017) USER MOD Single : A 18 SER OG : rot -66:sc= 1.3 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= -0.259 X(o=-0.26,f=-0.44) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -156:sc= 2.18 USER MOD Single : A 45 SER OG : rot 27:sc= 0.0849 USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.195 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0311 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl 164:sc= -5.59! (180deg=-7.17!) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 TYR OH : rot -140:sc= -2.33! USER MOD ----------------------------------------------------------------- ATOM 8 N ASN A 2 8.704 7.693 -5.793 1.00 0.45 N ATOM 9 CA ASN A 2 9.349 6.508 -6.346 1.00 0.32 C ATOM 10 C ASN A 2 8.558 5.281 -5.952 1.00 0.22 C ATOM 11 O ASN A 2 8.044 5.204 -4.835 1.00 0.22 O ATOM 12 CB ASN A 2 10.779 6.354 -5.824 1.00 0.41 C ATOM 13 CG ASN A 2 11.656 7.568 -6.069 1.00 1.21 C ATOM 14 OD1 ASN A 2 12.514 7.893 -5.251 1.00 2.00 O ATOM 15 ND2 ASN A 2 11.465 8.240 -7.196 1.00 1.83 N ATOM 0 HA ASN A 2 9.383 6.618 -7.430 1.00 0.32 H new ATOM 0 HB2 ASN A 2 10.745 6.152 -4.753 1.00 0.41 H new ATOM 0 HB3 ASN A 2 11.237 5.485 -6.297 1.00 0.41 H new ATOM 0 HD21 ASN A 2 12.040 9.056 -7.407 1.00 1.83 H new ATOM 0 HD22 ASN A 2 10.743 7.941 -7.852 1.00 1.83 H new ATOM 22 N ALA A 3 8.451 4.329 -6.860 1.00 0.18 N ATOM 23 CA ALA A 3 7.715 3.115 -6.583 1.00 0.14 C ATOM 24 C ALA A 3 8.560 2.180 -5.735 1.00 0.15 C ATOM 25 O ALA A 3 9.549 1.611 -6.196 1.00 0.24 O ATOM 26 CB ALA A 3 7.277 2.454 -7.871 1.00 0.17 C ATOM 0 H ALA A 3 8.864 4.375 -7.792 1.00 0.18 H new ATOM 0 HA ALA A 3 6.815 3.363 -6.020 1.00 0.14 H new ATOM 0 HB1 ALA A 3 6.725 1.542 -7.643 1.00 0.17 H new ATOM 0 HB2 ALA A 3 6.636 3.136 -8.430 1.00 0.17 H new ATOM 0 HB3 ALA A 3 8.154 2.207 -8.470 1.00 0.17 H new ATOM 32 N ILE A 4 8.153 2.042 -4.493 1.00 0.10 N ATOM 33 CA ILE A 4 8.929 1.336 -3.491 1.00 0.10 C ATOM 34 C ILE A 4 8.461 -0.106 -3.333 1.00 0.09 C ATOM 35 O ILE A 4 9.137 -0.928 -2.717 1.00 0.11 O ATOM 36 CB ILE A 4 8.821 2.063 -2.141 1.00 0.11 C ATOM 37 CG1 ILE A 4 7.380 2.033 -1.625 1.00 0.12 C ATOM 38 CG2 ILE A 4 9.316 3.492 -2.288 1.00 0.14 C ATOM 39 CD1 ILE A 4 7.196 2.682 -0.271 1.00 0.15 C ATOM 0 H ILE A 4 7.271 2.417 -4.145 1.00 0.10 H new ATOM 0 HA ILE A 4 9.967 1.321 -3.822 1.00 0.10 H new ATOM 0 HB ILE A 4 9.446 1.550 -1.410 1.00 0.11 H new ATOM 0 HG12 ILE A 4 6.736 2.535 -2.347 1.00 0.12 H new ATOM 0 HG13 ILE A 4 7.047 0.997 -1.568 1.00 0.12 H new ATOM 0 HG21 ILE A 4 9.238 4.005 -1.329 1.00 0.14 H new ATOM 0 HG22 ILE A 4 10.357 3.485 -2.612 1.00 0.14 H new ATOM 0 HG23 ILE A 4 8.709 4.013 -3.028 1.00 0.14 H new ATOM 0 HD11 ILE A 4 6.148 2.619 0.023 1.00 0.15 H new ATOM 0 HD12 ILE A 4 7.811 2.166 0.466 1.00 0.15 H new ATOM 0 HD13 ILE A 4 7.495 3.729 -0.325 1.00 0.15 H new ATOM 51 N GLY A 5 7.303 -0.405 -3.892 1.00 0.09 N ATOM 52 CA GLY A 5 6.758 -1.741 -3.807 1.00 0.09 C ATOM 53 C GLY A 5 5.588 -1.909 -4.732 1.00 0.08 C ATOM 54 O GLY A 5 5.156 -0.945 -5.355 1.00 0.10 O ATOM 0 H GLY A 5 6.726 0.259 -4.408 1.00 0.09 H new ATOM 0 HA2 GLY A 5 7.530 -2.468 -4.057 1.00 0.09 H new ATOM 0 HA3 GLY A 5 6.447 -1.946 -2.782 1.00 0.09 H new ATOM 58 N PHE A 6 5.077 -3.121 -4.836 1.00 0.08 N ATOM 59 CA PHE A 6 4.016 -3.408 -5.784 1.00 0.08 C ATOM 60 C PHE A 6 3.018 -4.401 -5.210 1.00 0.09 C ATOM 61 O PHE A 6 3.371 -5.256 -4.400 1.00 0.10 O ATOM 62 CB PHE A 6 4.618 -3.947 -7.077 1.00 0.09 C ATOM 63 CG PHE A 6 5.517 -2.949 -7.757 1.00 0.11 C ATOM 64 CD1 PHE A 6 4.988 -2.068 -8.679 1.00 0.15 C ATOM 65 CD2 PHE A 6 6.878 -2.875 -7.463 1.00 0.13 C ATOM 66 CE1 PHE A 6 5.788 -1.133 -9.305 1.00 0.18 C ATOM 67 CE2 PHE A 6 7.681 -1.940 -8.087 1.00 0.16 C ATOM 68 CZ PHE A 6 7.136 -1.069 -9.010 1.00 0.20 C ATOM 0 H PHE A 6 5.378 -3.920 -4.278 1.00 0.08 H new ATOM 0 HA PHE A 6 3.479 -2.483 -5.993 1.00 0.08 H new ATOM 0 HB2 PHE A 6 5.185 -4.852 -6.860 1.00 0.09 H new ATOM 0 HB3 PHE A 6 3.815 -4.230 -7.757 1.00 0.09 H new ATOM 0 HD1 PHE A 6 3.935 -2.111 -8.914 1.00 0.15 H new ATOM 0 HD2 PHE A 6 7.308 -3.554 -6.742 1.00 0.13 H new ATOM 0 HE1 PHE A 6 5.360 -0.452 -10.025 1.00 0.18 H new ATOM 0 HE2 PHE A 6 8.734 -1.890 -7.853 1.00 0.16 H new ATOM 0 HZ PHE A 6 7.763 -0.339 -9.500 1.00 0.20 H new ATOM 78 N ILE A 7 1.771 -4.265 -5.625 1.00 0.09 N ATOM 79 CA ILE A 7 0.692 -5.113 -5.127 1.00 0.09 C ATOM 80 C ILE A 7 0.734 -6.491 -5.772 1.00 0.11 C ATOM 81 O ILE A 7 0.645 -6.614 -6.992 1.00 0.14 O ATOM 82 CB ILE A 7 -0.691 -4.493 -5.407 1.00 0.10 C ATOM 83 CG1 ILE A 7 -0.746 -3.040 -4.922 1.00 0.11 C ATOM 84 CG2 ILE A 7 -1.781 -5.320 -4.739 1.00 0.10 C ATOM 85 CD1 ILE A 7 -0.507 -2.881 -3.443 1.00 0.11 C ATOM 0 H ILE A 7 1.475 -3.571 -6.311 1.00 0.09 H new ATOM 0 HA ILE A 7 0.841 -5.201 -4.051 1.00 0.09 H new ATOM 0 HB ILE A 7 -0.858 -4.496 -6.484 1.00 0.10 H new ATOM 0 HG12 ILE A 7 -0.002 -2.458 -5.465 1.00 0.11 H new ATOM 0 HG13 ILE A 7 -1.721 -2.621 -5.170 1.00 0.11 H new ATOM 0 HG21 ILE A 7 -2.754 -4.873 -4.943 1.00 0.10 H new ATOM 0 HG22 ILE A 7 -1.759 -6.336 -5.132 1.00 0.10 H new ATOM 0 HG23 ILE A 7 -1.612 -5.344 -3.663 1.00 0.10 H new ATOM 0 HD11 ILE A 7 -0.562 -1.825 -3.177 1.00 0.11 H new ATOM 0 HD12 ILE A 7 -1.266 -3.434 -2.890 1.00 0.11 H new ATOM 0 HD13 ILE A 7 0.480 -3.268 -3.190 1.00 0.11 H new ATOM 97 N THR A 8 0.851 -7.525 -4.949 1.00 0.12 N ATOM 98 CA THR A 8 0.886 -8.892 -5.452 1.00 0.15 C ATOM 99 C THR A 8 -0.314 -9.691 -4.950 1.00 0.16 C ATOM 100 O THR A 8 -0.700 -10.700 -5.544 1.00 0.20 O ATOM 101 CB THR A 8 2.198 -9.582 -5.042 1.00 0.16 C ATOM 102 OG1 THR A 8 2.334 -9.568 -3.615 1.00 0.17 O ATOM 103 CG2 THR A 8 3.383 -8.867 -5.669 1.00 0.17 C ATOM 0 H THR A 8 0.923 -7.444 -3.935 1.00 0.12 H new ATOM 0 HA THR A 8 0.836 -8.853 -6.540 1.00 0.15 H new ATOM 0 HB THR A 8 2.174 -10.614 -5.393 1.00 0.16 H new ATOM 0 HG1 THR A 8 3.171 -10.011 -3.362 1.00 0.17 H new ATOM 0 HG21 THR A 8 4.307 -9.364 -5.372 1.00 0.17 H new ATOM 0 HG22 THR A 8 3.290 -8.892 -6.755 1.00 0.17 H new ATOM 0 HG23 THR A 8 3.403 -7.831 -5.331 1.00 0.17 H new ATOM 111 N LYS A 9 -0.903 -9.226 -3.859 1.00 0.15 N ATOM 112 CA LYS A 9 -2.141 -9.796 -3.346 1.00 0.17 C ATOM 113 C LYS A 9 -3.013 -8.666 -2.823 1.00 0.14 C ATOM 114 O LYS A 9 -2.513 -7.749 -2.183 1.00 0.17 O ATOM 115 CB LYS A 9 -1.866 -10.817 -2.234 1.00 0.22 C ATOM 116 CG LYS A 9 -3.107 -11.557 -1.758 1.00 0.33 C ATOM 117 CD LYS A 9 -3.726 -12.385 -2.871 1.00 1.11 C ATOM 118 CE LYS A 9 -5.077 -12.949 -2.461 1.00 1.47 C ATOM 119 NZ LYS A 9 -5.732 -13.685 -3.573 1.00 2.36 N ATOM 0 H LYS A 9 -0.540 -8.449 -3.307 1.00 0.15 H new ATOM 0 HA LYS A 9 -2.653 -10.323 -4.151 1.00 0.17 H new ATOM 0 HB2 LYS A 9 -1.137 -11.543 -2.593 1.00 0.22 H new ATOM 0 HB3 LYS A 9 -1.413 -10.303 -1.386 1.00 0.22 H new ATOM 0 HG2 LYS A 9 -2.846 -12.207 -0.923 1.00 0.33 H new ATOM 0 HG3 LYS A 9 -3.839 -10.840 -1.387 1.00 0.33 H new ATOM 0 HD2 LYS A 9 -3.843 -11.769 -3.762 1.00 1.11 H new ATOM 0 HD3 LYS A 9 -3.054 -13.202 -3.135 1.00 1.11 H new ATOM 0 HE2 LYS A 9 -4.948 -13.618 -1.610 1.00 1.47 H new ATOM 0 HE3 LYS A 9 -5.725 -12.136 -2.133 1.00 1.47 H new ATOM 0 HZ1 LYS A 9 -6.650 -14.053 -3.252 1.00 2.36 H new ATOM 0 HZ2 LYS A 9 -5.879 -13.041 -4.376 1.00 2.36 H new ATOM 0 HZ3 LYS A 9 -5.126 -14.476 -3.870 1.00 2.36 H new ATOM 133 N LEU A 10 -4.299 -8.708 -3.119 1.00 0.13 N ATOM 134 CA LEU A 10 -5.196 -7.650 -2.698 1.00 0.13 C ATOM 135 C LEU A 10 -6.617 -8.166 -2.540 1.00 0.13 C ATOM 136 O LEU A 10 -7.069 -9.016 -3.306 1.00 0.17 O ATOM 137 CB LEU A 10 -5.141 -6.511 -3.715 1.00 0.13 C ATOM 138 CG LEU A 10 -6.129 -5.368 -3.497 1.00 0.16 C ATOM 139 CD1 LEU A 10 -5.471 -4.054 -3.859 1.00 0.20 C ATOM 140 CD2 LEU A 10 -7.388 -5.568 -4.333 1.00 0.18 C ATOM 0 H LEU A 10 -4.743 -9.460 -3.647 1.00 0.13 H new ATOM 0 HA LEU A 10 -4.876 -7.280 -1.724 1.00 0.13 H new ATOM 0 HB2 LEU A 10 -4.132 -6.098 -3.713 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -5.313 -6.928 -4.707 1.00 0.13 H new ATOM 0 HG LEU A 10 -6.418 -5.355 -2.446 1.00 0.16 H new ATOM 0 HD11 LEU A 10 -6.177 -3.238 -3.703 1.00 0.20 H new ATOM 0 HD12 LEU A 10 -4.594 -3.900 -3.230 1.00 0.20 H new ATOM 0 HD13 LEU A 10 -5.167 -4.076 -4.905 1.00 0.20 H new ATOM 0 HD21 LEU A 10 -8.075 -4.740 -4.159 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -7.122 -5.603 -5.389 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -7.869 -6.504 -4.049 1.00 0.18 H new ATOM 152 N ASP A 11 -7.306 -7.654 -1.535 1.00 0.14 N ATOM 153 CA ASP A 11 -8.697 -8.012 -1.298 1.00 0.16 C ATOM 154 C ASP A 11 -9.493 -6.846 -0.794 1.00 0.16 C ATOM 155 O ASP A 11 -9.007 -6.034 -0.007 1.00 0.19 O ATOM 156 CB ASP A 11 -8.825 -9.150 -0.291 1.00 0.25 C ATOM 157 CG ASP A 11 -10.211 -9.268 0.325 1.00 1.08 C ATOM 158 OD1 ASP A 11 -10.388 -8.875 1.499 1.00 1.94 O ATOM 159 OD2 ASP A 11 -11.129 -9.766 -0.358 1.00 1.41 O ATOM 0 H ASP A 11 -6.924 -6.986 -0.866 1.00 0.14 H new ATOM 0 HA ASP A 11 -9.091 -8.333 -2.262 1.00 0.16 H new ATOM 0 HB2 ASP A 11 -8.575 -10.089 -0.784 1.00 0.25 H new ATOM 0 HB3 ASP A 11 -8.095 -9.003 0.505 1.00 0.25 H new ATOM 164 N GLY A 12 -10.713 -6.773 -1.263 1.00 0.23 N ATOM 165 CA GLY A 12 -11.671 -5.933 -0.632 1.00 0.23 C ATOM 166 C GLY A 12 -11.712 -4.538 -1.212 1.00 0.20 C ATOM 167 O GLY A 12 -11.448 -4.339 -2.400 1.00 0.27 O ATOM 0 H GLY A 12 -11.055 -7.286 -2.076 1.00 0.23 H new ATOM 0 HA2 GLY A 12 -12.658 -6.386 -0.722 1.00 0.23 H new ATOM 0 HA3 GLY A 12 -11.445 -5.871 0.433 1.00 0.23 H new ATOM 171 N SER A 13 -12.036 -3.569 -0.374 1.00 0.18 N ATOM 172 CA SER A 13 -12.113 -2.186 -0.803 1.00 0.18 C ATOM 173 C SER A 13 -10.892 -1.430 -0.303 1.00 0.15 C ATOM 174 O SER A 13 -10.712 -1.264 0.908 1.00 0.19 O ATOM 175 CB SER A 13 -13.390 -1.541 -0.261 1.00 0.23 C ATOM 176 OG SER A 13 -13.750 -0.395 -1.015 1.00 1.16 O ATOM 0 H SER A 13 -12.251 -3.717 0.612 1.00 0.18 H new ATOM 0 HA SER A 13 -12.137 -2.147 -1.892 1.00 0.18 H new ATOM 0 HB2 SER A 13 -14.204 -2.265 -0.286 1.00 0.23 H new ATOM 0 HB3 SER A 13 -13.244 -1.261 0.782 1.00 0.23 H new ATOM 0 HG SER A 13 -14.570 -0.005 -0.647 1.00 1.16 H new ATOM 182 N VAL A 14 -10.036 -0.999 -1.221 1.00 0.13 N ATOM 183 CA VAL A 14 -8.817 -0.306 -0.840 1.00 0.12 C ATOM 184 C VAL A 14 -8.609 0.957 -1.675 1.00 0.11 C ATOM 185 O VAL A 14 -9.083 1.067 -2.808 1.00 0.13 O ATOM 186 CB VAL A 14 -7.561 -1.201 -0.959 1.00 0.16 C ATOM 187 CG1 VAL A 14 -7.804 -2.578 -0.356 1.00 0.19 C ATOM 188 CG2 VAL A 14 -7.117 -1.308 -2.403 1.00 0.20 C ATOM 0 H VAL A 14 -10.164 -1.117 -2.226 1.00 0.13 H new ATOM 0 HA VAL A 14 -8.946 -0.035 0.208 1.00 0.12 H new ATOM 0 HB VAL A 14 -6.758 -0.732 -0.390 1.00 0.16 H new ATOM 0 HG11 VAL A 14 -6.903 -3.183 -0.455 1.00 0.19 H new ATOM 0 HG12 VAL A 14 -8.057 -2.474 0.699 1.00 0.19 H new ATOM 0 HG13 VAL A 14 -8.627 -3.064 -0.880 1.00 0.19 H new ATOM 0 HG21 VAL A 14 -6.232 -1.942 -2.466 1.00 0.20 H new ATOM 0 HG22 VAL A 14 -7.919 -1.744 -2.999 1.00 0.20 H new ATOM 0 HG23 VAL A 14 -6.880 -0.315 -2.785 1.00 0.20 H new ATOM 198 N THR A 15 -7.912 1.904 -1.085 1.00 0.10 N ATOM 199 CA THR A 15 -7.602 3.177 -1.714 1.00 0.10 C ATOM 200 C THR A 15 -6.254 3.653 -1.199 1.00 0.10 C ATOM 201 O THR A 15 -5.795 3.169 -0.175 1.00 0.10 O ATOM 202 CB THR A 15 -8.684 4.231 -1.401 1.00 0.13 C ATOM 203 OG1 THR A 15 -9.656 3.673 -0.504 1.00 0.17 O ATOM 204 CG2 THR A 15 -9.372 4.697 -2.676 1.00 0.17 C ATOM 0 H THR A 15 -7.538 1.813 -0.141 1.00 0.10 H new ATOM 0 HA THR A 15 -7.571 3.043 -2.795 1.00 0.10 H new ATOM 0 HB THR A 15 -8.204 5.091 -0.934 1.00 0.13 H new ATOM 0 HG1 THR A 15 -10.341 4.345 -0.305 1.00 0.17 H new ATOM 0 HG21 THR A 15 -10.131 5.440 -2.429 1.00 0.17 H new ATOM 0 HG22 THR A 15 -8.635 5.140 -3.346 1.00 0.17 H new ATOM 0 HG23 THR A 15 -9.844 3.846 -3.167 1.00 0.17 H new ATOM 212 N VAL A 16 -5.591 4.541 -1.909 1.00 0.10 N ATOM 213 CA VAL A 16 -4.352 5.096 -1.400 1.00 0.11 C ATOM 214 C VAL A 16 -4.350 6.615 -1.527 1.00 0.11 C ATOM 215 O VAL A 16 -4.669 7.171 -2.571 1.00 0.12 O ATOM 216 CB VAL A 16 -3.099 4.481 -2.083 1.00 0.12 C ATOM 217 CG1 VAL A 16 -2.728 5.197 -3.371 1.00 0.12 C ATOM 218 CG2 VAL A 16 -1.923 4.481 -1.125 1.00 0.16 C ATOM 0 H VAL A 16 -5.880 4.890 -2.823 1.00 0.10 H new ATOM 0 HA VAL A 16 -4.295 4.833 -0.344 1.00 0.11 H new ATOM 0 HB VAL A 16 -3.351 3.454 -2.348 1.00 0.12 H new ATOM 0 HG11 VAL A 16 -1.846 4.728 -3.807 1.00 0.12 H new ATOM 0 HG12 VAL A 16 -3.558 5.134 -4.074 1.00 0.12 H new ATOM 0 HG13 VAL A 16 -2.513 6.244 -3.156 1.00 0.12 H new ATOM 0 HG21 VAL A 16 -1.053 4.047 -1.617 1.00 0.16 H new ATOM 0 HG22 VAL A 16 -1.698 5.505 -0.825 1.00 0.16 H new ATOM 0 HG23 VAL A 16 -2.172 3.891 -0.243 1.00 0.16 H new ATOM 228 N GLN A 17 -4.037 7.272 -0.434 1.00 0.12 N ATOM 229 CA GLN A 17 -3.929 8.713 -0.396 1.00 0.12 C ATOM 230 C GLN A 17 -2.488 9.105 -0.641 1.00 0.13 C ATOM 231 O GLN A 17 -1.662 9.061 0.267 1.00 0.13 O ATOM 232 CB GLN A 17 -4.402 9.243 0.961 1.00 0.14 C ATOM 233 CG GLN A 17 -5.693 10.034 0.892 1.00 0.21 C ATOM 234 CD GLN A 17 -6.227 10.398 2.263 1.00 0.29 C ATOM 235 OE1 GLN A 17 -5.830 11.404 2.852 1.00 0.50 O ATOM 236 NE2 GLN A 17 -7.165 9.607 2.761 1.00 0.51 N ATOM 0 H GLN A 17 -3.849 6.819 0.460 1.00 0.12 H new ATOM 0 HA GLN A 17 -4.560 9.148 -1.171 1.00 0.12 H new ATOM 0 HB2 GLN A 17 -4.538 8.403 1.642 1.00 0.14 H new ATOM 0 HB3 GLN A 17 -3.622 9.875 1.386 1.00 0.14 H new ATOM 0 HG2 GLN A 17 -5.526 10.945 0.317 1.00 0.21 H new ATOM 0 HG3 GLN A 17 -6.443 9.452 0.357 1.00 0.21 H new ATOM 0 HE21 GLN A 17 -7.466 8.783 2.241 1.00 0.51 H new ATOM 0 HE22 GLN A 17 -7.587 9.822 3.665 1.00 0.51 H new ATOM 245 N SER A 18 -2.192 9.473 -1.869 1.00 0.16 N ATOM 246 CA SER A 18 -0.839 9.809 -2.263 1.00 0.21 C ATOM 247 C SER A 18 -0.364 11.064 -1.530 1.00 0.24 C ATOM 248 O SER A 18 -1.117 11.664 -0.766 1.00 0.25 O ATOM 249 CB SER A 18 -0.795 10.007 -3.771 1.00 0.28 C ATOM 250 OG SER A 18 -1.335 8.877 -4.437 1.00 1.25 O ATOM 0 H SER A 18 -2.878 9.548 -2.620 1.00 0.16 H new ATOM 0 HA SER A 18 -0.166 8.995 -1.992 1.00 0.21 H new ATOM 0 HB2 SER A 18 -1.358 10.900 -4.043 1.00 0.28 H new ATOM 0 HB3 SER A 18 0.234 10.169 -4.093 1.00 0.28 H new ATOM 0 HG SER A 18 -0.757 8.100 -4.285 1.00 1.25 H new ATOM 256 N ILE A 19 0.872 11.479 -1.783 1.00 0.29 N ATOM 257 CA ILE A 19 1.477 12.575 -1.026 1.00 0.33 C ATOM 258 C ILE A 19 0.836 13.928 -1.324 1.00 0.40 C ATOM 259 O ILE A 19 1.186 14.933 -0.707 1.00 0.59 O ATOM 260 CB ILE A 19 2.993 12.669 -1.264 1.00 0.37 C ATOM 261 CG1 ILE A 19 3.313 12.746 -2.758 1.00 0.44 C ATOM 262 CG2 ILE A 19 3.704 11.490 -0.619 1.00 0.37 C ATOM 263 CD1 ILE A 19 4.797 12.779 -3.052 1.00 0.53 C ATOM 0 H ILE A 19 1.474 11.077 -2.502 1.00 0.29 H new ATOM 0 HA ILE A 19 1.293 12.336 0.021 1.00 0.33 H new ATOM 0 HB ILE A 19 3.354 13.587 -0.800 1.00 0.37 H new ATOM 0 HG12 ILE A 19 2.869 11.888 -3.262 1.00 0.44 H new ATOM 0 HG13 ILE A 19 2.847 13.638 -3.177 1.00 0.44 H new ATOM 0 HG21 ILE A 19 4.776 11.571 -0.796 1.00 0.37 H new ATOM 0 HG22 ILE A 19 3.512 11.492 0.454 1.00 0.37 H new ATOM 0 HG23 ILE A 19 3.334 10.561 -1.052 1.00 0.37 H new ATOM 0 HD11 ILE A 19 4.953 12.834 -4.129 1.00 0.53 H new ATOM 0 HD12 ILE A 19 5.243 13.652 -2.576 1.00 0.53 H new ATOM 0 HD13 ILE A 19 5.265 11.875 -2.663 1.00 0.53 H new ATOM 275 N ASN A 20 -0.088 13.956 -2.275 1.00 0.40 N ATOM 276 CA ASN A 20 -0.872 15.158 -2.540 1.00 0.46 C ATOM 277 C ASN A 20 -2.198 15.085 -1.802 1.00 0.40 C ATOM 278 O ASN A 20 -2.985 16.031 -1.811 1.00 0.49 O ATOM 279 CB ASN A 20 -1.131 15.331 -4.039 1.00 0.56 C ATOM 280 CG ASN A 20 0.139 15.583 -4.819 1.00 0.95 C ATOM 281 OD1 ASN A 20 0.599 16.719 -4.923 1.00 1.96 O ATOM 282 ND2 ASN A 20 0.701 14.531 -5.393 1.00 0.83 N ATOM 0 H ASN A 20 -0.314 13.163 -2.875 1.00 0.40 H new ATOM 0 HA ASN A 20 -0.301 16.017 -2.187 1.00 0.46 H new ATOM 0 HB2 ASN A 20 -1.620 14.437 -4.426 1.00 0.56 H new ATOM 0 HB3 ASN A 20 -1.819 16.162 -4.192 1.00 0.56 H new ATOM 0 HD21 ASN A 20 1.549 14.645 -5.948 1.00 0.83 H new ATOM 0 HD22 ASN A 20 0.286 13.606 -5.281 1.00 0.83 H new ATOM 289 N GLY A 21 -2.436 13.942 -1.174 1.00 0.31 N ATOM 290 CA GLY A 21 -3.687 13.708 -0.479 1.00 0.29 C ATOM 291 C GLY A 21 -4.723 13.150 -1.420 1.00 0.27 C ATOM 292 O GLY A 21 -5.898 13.024 -1.079 1.00 0.32 O ATOM 0 H GLY A 21 -1.777 13.164 -1.133 1.00 0.31 H new ATOM 0 HA2 GLY A 21 -3.526 13.014 0.346 1.00 0.29 H new ATOM 0 HA3 GLY A 21 -4.048 14.641 -0.045 1.00 0.29 H new ATOM 296 N GLN A 22 -4.268 12.816 -2.617 1.00 0.26 N ATOM 297 CA GLN A 22 -5.129 12.269 -3.646 1.00 0.25 C ATOM 298 C GLN A 22 -5.398 10.794 -3.390 1.00 0.19 C ATOM 299 O GLN A 22 -4.465 9.994 -3.327 1.00 0.18 O ATOM 300 CB GLN A 22 -4.475 12.453 -5.010 1.00 0.32 C ATOM 301 CG GLN A 22 -4.452 13.893 -5.492 1.00 0.48 C ATOM 302 CD GLN A 22 -5.838 14.503 -5.579 1.00 1.39 C ATOM 303 OE1 GLN A 22 -6.325 15.102 -4.623 1.00 2.21 O ATOM 304 NE2 GLN A 22 -6.481 14.350 -6.725 1.00 2.08 N ATOM 0 H GLN A 22 -3.293 12.917 -2.899 1.00 0.26 H new ATOM 0 HA GLN A 22 -6.081 12.799 -3.627 1.00 0.25 H new ATOM 0 HB2 GLN A 22 -3.452 12.079 -4.965 1.00 0.32 H new ATOM 0 HB3 GLN A 22 -5.006 11.844 -5.742 1.00 0.32 H new ATOM 0 HG2 GLN A 22 -3.839 14.489 -4.815 1.00 0.48 H new ATOM 0 HG3 GLN A 22 -3.978 13.936 -6.473 1.00 0.48 H new ATOM 0 HE21 GLN A 22 -6.040 13.845 -7.494 1.00 2.08 H new ATOM 0 HE22 GLN A 22 -7.418 14.737 -6.840 1.00 2.08 H new ATOM 313 N GLU A 23 -6.664 10.441 -3.237 1.00 0.21 N ATOM 314 CA GLU A 23 -7.038 9.064 -2.967 1.00 0.16 C ATOM 315 C GLU A 23 -7.256 8.312 -4.273 1.00 0.19 C ATOM 316 O GLU A 23 -8.210 8.567 -5.006 1.00 0.28 O ATOM 317 CB GLU A 23 -8.284 9.001 -2.102 1.00 0.19 C ATOM 318 CG GLU A 23 -8.268 7.860 -1.109 1.00 0.58 C ATOM 319 CD GLU A 23 -9.401 7.952 -0.114 1.00 0.78 C ATOM 320 OE1 GLU A 23 -10.522 7.518 -0.441 1.00 1.00 O ATOM 321 OE2 GLU A 23 -9.177 8.468 0.999 1.00 0.97 O ATOM 0 H GLU A 23 -7.449 11.089 -3.295 1.00 0.21 H new ATOM 0 HA GLU A 23 -6.224 8.588 -2.421 1.00 0.16 H new ATOM 0 HB2 GLU A 23 -8.390 9.942 -1.562 1.00 0.19 H new ATOM 0 HB3 GLU A 23 -9.159 8.902 -2.744 1.00 0.19 H new ATOM 0 HG2 GLU A 23 -8.334 6.913 -1.645 1.00 0.58 H new ATOM 0 HG3 GLU A 23 -7.318 7.859 -0.575 1.00 0.58 H new ATOM 328 N ARG A 24 -6.348 7.406 -4.555 1.00 0.21 N ATOM 329 CA ARG A 24 -6.358 6.643 -5.788 1.00 0.30 C ATOM 330 C ARG A 24 -6.696 5.183 -5.488 1.00 0.27 C ATOM 331 O ARG A 24 -6.317 4.661 -4.445 1.00 0.33 O ATOM 332 CB ARG A 24 -4.980 6.778 -6.446 1.00 0.43 C ATOM 333 CG ARG A 24 -4.277 5.465 -6.713 1.00 0.45 C ATOM 334 CD ARG A 24 -2.820 5.678 -7.079 1.00 0.51 C ATOM 335 NE ARG A 24 -2.183 4.422 -7.442 1.00 0.66 N ATOM 336 CZ ARG A 24 -0.998 4.017 -7.001 1.00 0.75 C ATOM 337 NH1 ARG A 24 -0.291 4.761 -6.154 1.00 1.55 N ATOM 338 NH2 ARG A 24 -0.526 2.851 -7.405 1.00 1.22 N ATOM 0 H ARG A 24 -5.574 7.174 -3.932 1.00 0.21 H new ATOM 0 HA ARG A 24 -7.117 7.021 -6.473 1.00 0.30 H new ATOM 0 HB2 ARG A 24 -5.093 7.312 -7.389 1.00 0.43 H new ATOM 0 HB3 ARG A 24 -4.345 7.391 -5.806 1.00 0.43 H new ATOM 0 HG2 ARG A 24 -4.342 4.830 -5.829 1.00 0.45 H new ATOM 0 HG3 ARG A 24 -4.783 4.938 -7.522 1.00 0.45 H new ATOM 0 HD2 ARG A 24 -2.749 6.379 -7.911 1.00 0.51 H new ATOM 0 HD3 ARG A 24 -2.292 6.127 -6.238 1.00 0.51 H new ATOM 0 HE ARG A 24 -2.684 3.807 -8.083 1.00 0.66 H new ATOM 0 HH11 ARG A 24 -0.658 5.657 -5.834 1.00 1.55 H new ATOM 0 HH12 ARG A 24 0.618 4.435 -5.825 1.00 1.55 H new ATOM 0 HH21 ARG A 24 -1.070 2.275 -8.047 1.00 1.22 H new ATOM 0 HH22 ARG A 24 0.383 2.527 -7.075 1.00 1.22 H new ATOM 352 N VAL A 25 -7.423 4.534 -6.387 1.00 0.26 N ATOM 353 CA VAL A 25 -7.787 3.137 -6.190 1.00 0.25 C ATOM 354 C VAL A 25 -6.575 2.241 -6.404 1.00 0.23 C ATOM 355 O VAL A 25 -5.744 2.502 -7.275 1.00 0.32 O ATOM 356 CB VAL A 25 -8.933 2.693 -7.132 1.00 0.31 C ATOM 357 CG1 VAL A 25 -8.484 2.666 -8.591 1.00 0.35 C ATOM 358 CG2 VAL A 25 -9.480 1.337 -6.712 1.00 0.32 C ATOM 0 H VAL A 25 -7.770 4.947 -7.253 1.00 0.26 H new ATOM 0 HA VAL A 25 -8.142 3.040 -5.164 1.00 0.25 H new ATOM 0 HB VAL A 25 -9.732 3.430 -7.048 1.00 0.31 H new ATOM 0 HG11 VAL A 25 -9.315 2.350 -9.222 1.00 0.35 H new ATOM 0 HG12 VAL A 25 -8.160 3.663 -8.890 1.00 0.35 H new ATOM 0 HG13 VAL A 25 -7.656 1.966 -8.704 1.00 0.35 H new ATOM 0 HG21 VAL A 25 -10.284 1.044 -7.387 1.00 0.32 H new ATOM 0 HG22 VAL A 25 -8.683 0.595 -6.753 1.00 0.32 H new ATOM 0 HG23 VAL A 25 -9.865 1.399 -5.694 1.00 0.32 H new ATOM 368 N LEU A 26 -6.462 1.203 -5.598 1.00 0.16 N ATOM 369 CA LEU A 26 -5.378 0.250 -5.754 1.00 0.15 C ATOM 370 C LEU A 26 -5.907 -1.081 -6.240 1.00 0.15 C ATOM 371 O LEU A 26 -6.810 -1.663 -5.639 1.00 0.28 O ATOM 372 CB LEU A 26 -4.607 0.045 -4.451 1.00 0.15 C ATOM 373 CG LEU A 26 -3.727 1.209 -4.002 1.00 0.17 C ATOM 374 CD1 LEU A 26 -2.793 0.753 -2.895 1.00 0.23 C ATOM 375 CD2 LEU A 26 -2.931 1.769 -5.168 1.00 0.32 C ATOM 0 H LEU A 26 -7.103 0.998 -4.832 1.00 0.16 H new ATOM 0 HA LEU A 26 -4.693 0.664 -6.494 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.324 -0.169 -3.658 1.00 0.15 H new ATOM 0 HB3 LEU A 26 -3.978 -0.839 -4.560 1.00 0.15 H new ATOM 0 HG LEU A 26 -4.370 2.002 -3.622 1.00 0.17 H new ATOM 0 HD11 LEU A 26 -2.168 1.588 -2.579 1.00 0.23 H new ATOM 0 HD12 LEU A 26 -3.379 0.398 -2.048 1.00 0.23 H new ATOM 0 HD13 LEU A 26 -2.160 -0.055 -3.263 1.00 0.23 H new ATOM 0 HD21 LEU A 26 -2.312 2.597 -4.822 1.00 0.32 H new ATOM 0 HD22 LEU A 26 -2.293 0.988 -5.582 1.00 0.32 H new ATOM 0 HD23 LEU A 26 -3.615 2.125 -5.938 1.00 0.32 H new ATOM 387 N LYS A 27 -5.366 -1.533 -7.347 1.00 0.30 N ATOM 388 CA LYS A 27 -5.650 -2.848 -7.867 1.00 0.27 C ATOM 389 C LYS A 27 -4.372 -3.663 -7.839 1.00 0.21 C ATOM 390 O LYS A 27 -3.327 -3.154 -7.423 1.00 0.26 O ATOM 391 CB LYS A 27 -6.200 -2.722 -9.282 1.00 0.42 C ATOM 392 CG LYS A 27 -7.354 -1.734 -9.360 1.00 0.61 C ATOM 393 CD LYS A 27 -7.969 -1.685 -10.743 1.00 0.83 C ATOM 394 CE LYS A 27 -7.153 -0.804 -11.666 1.00 1.09 C ATOM 395 NZ LYS A 27 -7.525 -0.991 -13.091 1.00 1.65 N ATOM 0 H LYS A 27 -4.712 -0.994 -7.915 1.00 0.30 H new ATOM 0 HA LYS A 27 -6.401 -3.353 -7.259 1.00 0.27 H new ATOM 0 HB2 LYS A 27 -5.403 -2.402 -9.953 1.00 0.42 H new ATOM 0 HB3 LYS A 27 -6.536 -3.699 -9.629 1.00 0.42 H new ATOM 0 HG2 LYS A 27 -8.118 -2.011 -8.634 1.00 0.61 H new ATOM 0 HG3 LYS A 27 -6.999 -0.740 -9.086 1.00 0.61 H new ATOM 0 HD2 LYS A 27 -8.029 -2.693 -11.155 1.00 0.83 H new ATOM 0 HD3 LYS A 27 -8.989 -1.305 -10.679 1.00 0.83 H new ATOM 0 HE2 LYS A 27 -7.295 0.241 -11.389 1.00 1.09 H new ATOM 0 HE3 LYS A 27 -6.094 -1.027 -11.536 1.00 1.09 H new ATOM 0 HZ1 LYS A 27 -6.942 -0.369 -13.687 1.00 1.65 H new ATOM 0 HZ2 LYS A 27 -7.365 -1.982 -13.364 1.00 1.65 H new ATOM 0 HZ3 LYS A 27 -8.529 -0.754 -13.222 1.00 1.65 H new ATOM 409 N LEU A 28 -4.429 -4.913 -8.254 1.00 0.19 N ATOM 410 CA LEU A 28 -3.227 -5.725 -8.261 1.00 0.16 C ATOM 411 C LEU A 28 -2.236 -5.170 -9.261 1.00 0.18 C ATOM 412 O LEU A 28 -2.619 -4.606 -10.287 1.00 0.21 O ATOM 413 CB LEU A 28 -3.499 -7.180 -8.613 1.00 0.15 C ATOM 414 CG LEU A 28 -2.594 -8.159 -7.871 1.00 0.16 C ATOM 415 CD1 LEU A 28 -3.185 -8.496 -6.515 1.00 0.23 C ATOM 416 CD2 LEU A 28 -2.346 -9.411 -8.687 1.00 0.15 C ATOM 0 H LEU A 28 -5.273 -5.381 -8.584 1.00 0.19 H new ATOM 0 HA LEU A 28 -2.825 -5.691 -7.249 1.00 0.16 H new ATOM 0 HB2 LEU A 28 -4.539 -7.413 -8.386 1.00 0.15 H new ATOM 0 HB3 LEU A 28 -3.369 -7.318 -9.686 1.00 0.15 H new ATOM 0 HG LEU A 28 -1.628 -7.679 -7.716 1.00 0.16 H new ATOM 0 HD11 LEU A 28 -2.529 -9.195 -5.996 1.00 0.23 H new ATOM 0 HD12 LEU A 28 -3.284 -7.585 -5.925 1.00 0.23 H new ATOM 0 HD13 LEU A 28 -4.167 -8.950 -6.649 1.00 0.23 H new ATOM 0 HD21 LEU A 28 -1.698 -10.087 -8.129 1.00 0.15 H new ATOM 0 HD22 LEU A 28 -3.295 -9.906 -8.892 1.00 0.15 H new ATOM 0 HD23 LEU A 28 -1.866 -9.143 -9.628 1.00 0.15 H new ATOM 428 N GLY A 29 -0.961 -5.320 -8.960 1.00 0.19 N ATOM 429 CA GLY A 29 0.056 -4.859 -9.866 1.00 0.21 C ATOM 430 C GLY A 29 0.353 -3.383 -9.704 1.00 0.19 C ATOM 431 O GLY A 29 1.308 -2.875 -10.293 1.00 0.24 O ATOM 0 H GLY A 29 -0.614 -5.753 -8.104 1.00 0.19 H new ATOM 0 HA2 GLY A 29 0.970 -5.430 -9.702 1.00 0.21 H new ATOM 0 HA3 GLY A 29 -0.261 -5.052 -10.891 1.00 0.21 H new ATOM 435 N ASP A 30 -0.462 -2.688 -8.906 1.00 0.19 N ATOM 436 CA ASP A 30 -0.256 -1.262 -8.676 1.00 0.16 C ATOM 437 C ASP A 30 1.048 -1.012 -7.946 1.00 0.13 C ATOM 438 O ASP A 30 1.469 -1.798 -7.095 1.00 0.16 O ATOM 439 CB ASP A 30 -1.384 -0.620 -7.863 1.00 0.21 C ATOM 440 CG ASP A 30 -2.364 0.169 -8.708 1.00 1.17 C ATOM 441 OD1 ASP A 30 -3.449 -0.354 -9.038 1.00 1.92 O ATOM 442 OD2 ASP A 30 -2.058 1.334 -9.036 1.00 1.48 O ATOM 0 H ASP A 30 -1.262 -3.087 -8.415 1.00 0.19 H new ATOM 0 HA ASP A 30 -0.236 -0.807 -9.666 1.00 0.16 H new ATOM 0 HB2 ASP A 30 -1.924 -1.400 -7.327 1.00 0.21 H new ATOM 0 HB3 ASP A 30 -0.950 0.040 -7.112 1.00 0.21 H new ATOM 447 N PRO A 31 1.697 0.092 -8.293 1.00 0.12 N ATOM 448 CA PRO A 31 2.911 0.543 -7.643 1.00 0.12 C ATOM 449 C PRO A 31 2.630 1.325 -6.369 1.00 0.13 C ATOM 450 O PRO A 31 1.775 2.204 -6.340 1.00 0.22 O ATOM 451 CB PRO A 31 3.548 1.462 -8.681 1.00 0.19 C ATOM 452 CG PRO A 31 2.437 1.922 -9.564 1.00 0.19 C ATOM 453 CD PRO A 31 1.282 0.980 -9.379 1.00 0.18 C ATOM 0 HA PRO A 31 3.540 -0.294 -7.340 1.00 0.12 H new ATOM 0 HB2 PRO A 31 4.041 2.308 -8.202 1.00 0.19 H new ATOM 0 HB3 PRO A 31 4.309 0.933 -9.255 1.00 0.19 H new ATOM 0 HG2 PRO A 31 2.144 2.940 -9.309 1.00 0.19 H new ATOM 0 HG3 PRO A 31 2.757 1.934 -10.606 1.00 0.19 H new ATOM 0 HD2 PRO A 31 0.369 1.518 -9.124 1.00 0.18 H new ATOM 0 HD3 PRO A 31 1.077 0.420 -10.292 1.00 0.18 H new ATOM 461 N ILE A 32 3.349 0.997 -5.323 1.00 0.10 N ATOM 462 CA ILE A 32 3.273 1.737 -4.085 1.00 0.11 C ATOM 463 C ILE A 32 4.424 2.710 -4.019 1.00 0.11 C ATOM 464 O ILE A 32 5.564 2.351 -4.294 1.00 0.12 O ATOM 465 CB ILE A 32 3.317 0.805 -2.863 1.00 0.11 C ATOM 466 CG1 ILE A 32 2.048 -0.042 -2.803 1.00 0.11 C ATOM 467 CG2 ILE A 32 3.496 1.599 -1.585 1.00 0.13 C ATOM 468 CD1 ILE A 32 0.789 0.759 -2.545 1.00 0.13 C ATOM 0 H ILE A 32 4.001 0.213 -5.305 1.00 0.10 H new ATOM 0 HA ILE A 32 2.323 2.270 -4.064 1.00 0.11 H new ATOM 0 HB ILE A 32 4.174 0.140 -2.965 1.00 0.11 H new ATOM 0 HG12 ILE A 32 1.938 -0.581 -3.744 1.00 0.11 H new ATOM 0 HG13 ILE A 32 2.159 -0.790 -2.018 1.00 0.11 H new ATOM 0 HG21 ILE A 32 3.524 0.918 -0.734 1.00 0.13 H new ATOM 0 HG22 ILE A 32 4.430 2.159 -1.632 1.00 0.13 H new ATOM 0 HG23 ILE A 32 2.663 2.292 -1.467 1.00 0.13 H new ATOM 0 HD11 ILE A 32 -0.070 0.088 -2.516 1.00 0.13 H new ATOM 0 HD12 ILE A 32 0.877 1.277 -1.590 1.00 0.13 H new ATOM 0 HD13 ILE A 32 0.652 1.489 -3.343 1.00 0.13 H new ATOM 480 N PHE A 33 4.121 3.934 -3.672 1.00 0.12 N ATOM 481 CA PHE A 33 5.124 4.977 -3.617 1.00 0.13 C ATOM 482 C PHE A 33 5.313 5.448 -2.182 1.00 0.12 C ATOM 483 O PHE A 33 4.383 5.404 -1.372 1.00 0.14 O ATOM 484 CB PHE A 33 4.732 6.141 -4.535 1.00 0.15 C ATOM 485 CG PHE A 33 4.569 5.735 -5.975 1.00 0.17 C ATOM 486 CD1 PHE A 33 5.579 5.953 -6.895 1.00 0.19 C ATOM 487 CD2 PHE A 33 3.400 5.138 -6.406 1.00 0.25 C ATOM 488 CE1 PHE A 33 5.422 5.584 -8.215 1.00 0.22 C ATOM 489 CE2 PHE A 33 3.236 4.766 -7.726 1.00 0.29 C ATOM 490 CZ PHE A 33 4.285 4.982 -8.633 1.00 0.25 C ATOM 0 H PHE A 33 3.181 4.239 -3.420 1.00 0.12 H new ATOM 0 HA PHE A 33 6.074 4.576 -3.970 1.00 0.13 H new ATOM 0 HB2 PHE A 33 3.798 6.576 -4.180 1.00 0.15 H new ATOM 0 HB3 PHE A 33 5.492 6.919 -4.468 1.00 0.15 H new ATOM 0 HD1 PHE A 33 6.501 6.417 -6.576 1.00 0.19 H new ATOM 0 HD2 PHE A 33 2.602 4.959 -5.700 1.00 0.25 H new ATOM 0 HE1 PHE A 33 6.215 5.778 -8.922 1.00 0.22 H new ATOM 0 HE2 PHE A 33 2.312 4.315 -8.056 1.00 0.29 H new ATOM 0 HZ PHE A 33 4.185 4.669 -9.662 1.00 0.25 H new ATOM 500 N PHE A 34 6.530 5.871 -1.869 1.00 0.11 N ATOM 501 CA PHE A 34 6.889 6.245 -0.509 1.00 0.11 C ATOM 502 C PHE A 34 6.147 7.510 -0.093 1.00 0.11 C ATOM 503 O PHE A 34 6.444 8.604 -0.574 1.00 0.18 O ATOM 504 CB PHE A 34 8.401 6.472 -0.414 1.00 0.11 C ATOM 505 CG PHE A 34 9.012 6.043 0.892 1.00 0.12 C ATOM 506 CD1 PHE A 34 8.912 6.843 2.016 1.00 0.15 C ATOM 507 CD2 PHE A 34 9.700 4.843 0.990 1.00 0.14 C ATOM 508 CE1 PHE A 34 9.485 6.454 3.209 1.00 0.17 C ATOM 509 CE2 PHE A 34 10.272 4.447 2.178 1.00 0.16 C ATOM 510 CZ PHE A 34 10.166 5.256 3.292 1.00 0.16 C ATOM 0 H PHE A 34 7.289 5.964 -2.544 1.00 0.11 H new ATOM 0 HA PHE A 34 6.604 5.436 0.164 1.00 0.11 H new ATOM 0 HB2 PHE A 34 8.889 5.931 -1.225 1.00 0.11 H new ATOM 0 HB3 PHE A 34 8.608 7.531 -0.568 1.00 0.11 H new ATOM 0 HD1 PHE A 34 8.380 7.781 1.959 1.00 0.15 H new ATOM 0 HD2 PHE A 34 9.789 4.209 0.120 1.00 0.14 H new ATOM 0 HE1 PHE A 34 9.401 7.088 4.079 1.00 0.17 H new ATOM 0 HE2 PHE A 34 10.801 3.508 2.238 1.00 0.16 H new ATOM 0 HZ PHE A 34 10.615 4.952 4.226 1.00 0.16 H new ATOM 520 N GLY A 35 5.189 7.358 0.808 1.00 0.10 N ATOM 521 CA GLY A 35 4.448 8.503 1.283 1.00 0.12 C ATOM 522 C GLY A 35 2.952 8.399 1.047 1.00 0.10 C ATOM 523 O GLY A 35 2.205 9.296 1.436 1.00 0.17 O ATOM 0 H GLY A 35 4.913 6.465 1.217 1.00 0.10 H new ATOM 0 HA2 GLY A 35 4.631 8.627 2.350 1.00 0.12 H new ATOM 0 HA3 GLY A 35 4.824 9.399 0.789 1.00 0.12 H new ATOM 527 N GLU A 36 2.493 7.316 0.425 1.00 0.12 N ATOM 528 CA GLU A 36 1.063 7.186 0.163 1.00 0.11 C ATOM 529 C GLU A 36 0.367 6.518 1.341 1.00 0.11 C ATOM 530 O GLU A 36 0.944 5.681 2.023 1.00 0.16 O ATOM 531 CB GLU A 36 0.779 6.419 -1.132 1.00 0.14 C ATOM 532 CG GLU A 36 1.515 6.961 -2.333 1.00 0.17 C ATOM 533 CD GLU A 36 1.126 6.266 -3.621 1.00 0.28 C ATOM 534 OE1 GLU A 36 1.528 5.101 -3.817 1.00 0.28 O ATOM 535 OE2 GLU A 36 0.421 6.895 -4.444 1.00 0.52 O ATOM 0 H GLU A 36 3.069 6.539 0.102 1.00 0.12 H new ATOM 0 HA GLU A 36 0.664 8.192 0.036 1.00 0.11 H new ATOM 0 HB2 GLU A 36 1.052 5.373 -0.991 1.00 0.14 H new ATOM 0 HB3 GLU A 36 -0.292 6.445 -1.332 1.00 0.14 H new ATOM 0 HG2 GLU A 36 1.314 8.028 -2.426 1.00 0.17 H new ATOM 0 HG3 GLU A 36 2.588 6.852 -2.176 1.00 0.17 H new ATOM 542 N THR A 37 -0.867 6.915 1.576 1.00 0.11 N ATOM 543 CA THR A 37 -1.631 6.442 2.721 1.00 0.12 C ATOM 544 C THR A 37 -2.695 5.441 2.296 1.00 0.11 C ATOM 545 O THR A 37 -3.694 5.814 1.700 1.00 0.12 O ATOM 546 CB THR A 37 -2.308 7.627 3.425 1.00 0.13 C ATOM 547 OG1 THR A 37 -1.338 8.651 3.684 1.00 0.16 O ATOM 548 CG2 THR A 37 -2.940 7.191 4.731 1.00 0.14 C ATOM 0 H THR A 37 -1.371 7.573 0.982 1.00 0.11 H new ATOM 0 HA THR A 37 -0.939 5.949 3.404 1.00 0.12 H new ATOM 0 HB THR A 37 -3.091 8.013 2.772 1.00 0.13 H new ATOM 0 HG1 THR A 37 -1.772 9.407 4.132 1.00 0.16 H new ATOM 0 HG21 THR A 37 -3.413 8.048 5.210 1.00 0.14 H new ATOM 0 HG22 THR A 37 -3.691 6.425 4.534 1.00 0.14 H new ATOM 0 HG23 THR A 37 -2.172 6.785 5.389 1.00 0.14 H new ATOM 556 N VAL A 38 -2.497 4.177 2.612 1.00 0.12 N ATOM 557 CA VAL A 38 -3.420 3.152 2.161 1.00 0.12 C ATOM 558 C VAL A 38 -4.647 3.089 3.064 1.00 0.13 C ATOM 559 O VAL A 38 -4.537 3.107 4.291 1.00 0.16 O ATOM 560 CB VAL A 38 -2.767 1.762 2.087 1.00 0.15 C ATOM 561 CG1 VAL A 38 -3.604 0.838 1.212 1.00 0.15 C ATOM 562 CG2 VAL A 38 -1.346 1.863 1.556 1.00 0.16 C ATOM 0 H VAL A 38 -1.716 3.836 3.172 1.00 0.12 H new ATOM 0 HA VAL A 38 -3.722 3.434 1.152 1.00 0.12 H new ATOM 0 HB VAL A 38 -2.722 1.344 3.093 1.00 0.15 H new ATOM 0 HG11 VAL A 38 -3.133 -0.144 1.166 1.00 0.15 H new ATOM 0 HG12 VAL A 38 -4.603 0.742 1.636 1.00 0.15 H new ATOM 0 HG13 VAL A 38 -3.675 1.254 0.207 1.00 0.15 H new ATOM 0 HG21 VAL A 38 -0.903 0.868 1.512 1.00 0.16 H new ATOM 0 HG22 VAL A 38 -1.361 2.298 0.557 1.00 0.16 H new ATOM 0 HG23 VAL A 38 -0.754 2.495 2.218 1.00 0.16 H new ATOM 572 N LEU A 39 -5.803 3.036 2.432 1.00 0.15 N ATOM 573 CA LEU A 39 -7.084 2.999 3.109 1.00 0.15 C ATOM 574 C LEU A 39 -7.814 1.719 2.756 1.00 0.17 C ATOM 575 O LEU A 39 -8.249 1.541 1.619 1.00 0.27 O ATOM 576 CB LEU A 39 -7.935 4.195 2.682 1.00 0.16 C ATOM 577 CG LEU A 39 -7.327 5.562 2.972 1.00 0.16 C ATOM 578 CD1 LEU A 39 -6.786 6.183 1.695 1.00 0.20 C ATOM 579 CD2 LEU A 39 -8.356 6.464 3.624 1.00 0.27 C ATOM 0 H LEU A 39 -5.879 3.017 1.415 1.00 0.15 H new ATOM 0 HA LEU A 39 -6.914 3.040 4.185 1.00 0.15 H new ATOM 0 HB2 LEU A 39 -8.127 4.120 1.612 1.00 0.16 H new ATOM 0 HB3 LEU A 39 -8.900 4.131 3.184 1.00 0.16 H new ATOM 0 HG LEU A 39 -6.494 5.439 3.665 1.00 0.16 H new ATOM 0 HD11 LEU A 39 -6.355 7.159 1.919 1.00 0.20 H new ATOM 0 HD12 LEU A 39 -6.018 5.535 1.273 1.00 0.20 H new ATOM 0 HD13 LEU A 39 -7.597 6.301 0.976 1.00 0.20 H new ATOM 0 HD21 LEU A 39 -7.910 7.438 3.826 1.00 0.27 H new ATOM 0 HD22 LEU A 39 -9.208 6.587 2.955 1.00 0.27 H new ATOM 0 HD23 LEU A 39 -8.691 6.017 4.560 1.00 0.27 H new ATOM 591 N THR A 40 -7.929 0.823 3.713 1.00 0.14 N ATOM 592 CA THR A 40 -8.666 -0.405 3.505 1.00 0.16 C ATOM 593 C THR A 40 -10.004 -0.322 4.220 1.00 0.18 C ATOM 594 O THR A 40 -10.165 0.446 5.168 1.00 0.22 O ATOM 595 CB THR A 40 -7.882 -1.627 4.013 1.00 0.20 C ATOM 596 OG1 THR A 40 -7.640 -1.506 5.414 1.00 0.23 O ATOM 597 CG2 THR A 40 -6.555 -1.763 3.283 1.00 0.22 C ATOM 0 H THR A 40 -7.521 0.922 4.643 1.00 0.14 H new ATOM 0 HA THR A 40 -8.823 -0.528 2.433 1.00 0.16 H new ATOM 0 HB THR A 40 -8.482 -2.516 3.820 1.00 0.20 H new ATOM 0 HG1 THR A 40 -6.857 -2.042 5.658 1.00 0.23 H new ATOM 0 HG21 THR A 40 -6.020 -2.634 3.660 1.00 0.22 H new ATOM 0 HG22 THR A 40 -6.738 -1.884 2.215 1.00 0.22 H new ATOM 0 HG23 THR A 40 -5.955 -0.868 3.449 1.00 0.22 H new ATOM 605 N GLY A 41 -10.966 -1.090 3.753 1.00 0.22 N ATOM 606 CA GLY A 41 -12.264 -1.110 4.382 1.00 0.27 C ATOM 607 C GLY A 41 -12.670 -2.503 4.794 1.00 0.43 C ATOM 608 O GLY A 41 -12.443 -3.460 4.053 1.00 0.90 O ATOM 0 H GLY A 41 -10.872 -1.704 2.944 1.00 0.22 H new ATOM 0 HA2 GLY A 41 -12.253 -0.462 5.258 1.00 0.27 H new ATOM 0 HA3 GLY A 41 -13.006 -0.704 3.695 1.00 0.27 H new ATOM 637 N SER A 45 -7.534 -6.501 2.589 1.00 0.22 N ATOM 638 CA SER A 45 -6.232 -7.076 2.898 1.00 0.25 C ATOM 639 C SER A 45 -5.339 -7.014 1.675 1.00 0.27 C ATOM 640 O SER A 45 -5.743 -7.406 0.585 1.00 0.49 O ATOM 641 CB SER A 45 -6.385 -8.521 3.354 1.00 0.30 C ATOM 642 OG SER A 45 -7.268 -8.616 4.462 1.00 0.85 O ATOM 0 HA SER A 45 -5.778 -6.501 3.705 1.00 0.25 H new ATOM 0 HB2 SER A 45 -6.763 -9.127 2.531 1.00 0.30 H new ATOM 0 HB3 SER A 45 -5.410 -8.925 3.626 1.00 0.30 H new ATOM 0 HG SER A 45 -7.898 -7.866 4.443 1.00 0.85 H new ATOM 648 N VAL A 46 -4.131 -6.518 1.852 1.00 0.15 N ATOM 649 CA VAL A 46 -3.261 -6.228 0.720 1.00 0.13 C ATOM 650 C VAL A 46 -1.817 -6.624 1.011 1.00 0.14 C ATOM 651 O VAL A 46 -1.271 -6.278 2.057 1.00 0.25 O ATOM 652 CB VAL A 46 -3.299 -4.728 0.377 1.00 0.16 C ATOM 653 CG1 VAL A 46 -2.690 -4.463 -0.990 1.00 0.21 C ATOM 654 CG2 VAL A 46 -4.718 -4.182 0.465 1.00 0.21 C ATOM 0 H VAL A 46 -3.726 -6.306 2.764 1.00 0.15 H new ATOM 0 HA VAL A 46 -3.629 -6.812 -0.124 1.00 0.13 H new ATOM 0 HB VAL A 46 -2.695 -4.201 1.115 1.00 0.16 H new ATOM 0 HG11 VAL A 46 -2.731 -3.395 -1.206 1.00 0.21 H new ATOM 0 HG12 VAL A 46 -1.652 -4.795 -0.996 1.00 0.21 H new ATOM 0 HG13 VAL A 46 -3.250 -5.008 -1.750 1.00 0.21 H new ATOM 0 HG21 VAL A 46 -4.715 -3.120 0.218 1.00 0.21 H new ATOM 0 HG22 VAL A 46 -5.358 -4.717 -0.237 1.00 0.21 H new ATOM 0 HG23 VAL A 46 -5.098 -4.318 1.478 1.00 0.21 H new ATOM 664 N THR A 47 -1.213 -7.341 0.081 1.00 0.14 N ATOM 665 CA THR A 47 0.188 -7.705 0.161 1.00 0.14 C ATOM 666 C THR A 47 1.005 -6.817 -0.762 1.00 0.12 C ATOM 667 O THR A 47 0.924 -6.927 -1.989 1.00 0.12 O ATOM 668 CB THR A 47 0.417 -9.174 -0.237 1.00 0.16 C ATOM 669 OG1 THR A 47 -0.264 -10.047 0.674 1.00 0.19 O ATOM 670 CG2 THR A 47 1.900 -9.511 -0.265 1.00 0.17 C ATOM 0 H THR A 47 -1.684 -7.688 -0.755 1.00 0.14 H new ATOM 0 HA THR A 47 0.502 -7.571 1.196 1.00 0.14 H new ATOM 0 HB THR A 47 0.015 -9.316 -1.240 1.00 0.16 H new ATOM 0 HG1 THR A 47 -0.112 -10.978 0.410 1.00 0.19 H new ATOM 0 HG21 THR A 47 2.031 -10.555 -0.549 1.00 0.17 H new ATOM 0 HG22 THR A 47 2.405 -8.872 -0.989 1.00 0.17 H new ATOM 0 HG23 THR A 47 2.329 -9.348 0.724 1.00 0.17 H new ATOM 678 N ILE A 48 1.761 -5.918 -0.168 1.00 0.10 N ATOM 679 CA ILE A 48 2.646 -5.062 -0.924 1.00 0.10 C ATOM 680 C ILE A 48 4.048 -5.635 -0.932 1.00 0.10 C ATOM 681 O ILE A 48 4.733 -5.665 0.092 1.00 0.13 O ATOM 682 CB ILE A 48 2.657 -3.637 -0.352 1.00 0.11 C ATOM 683 CG1 ILE A 48 1.264 -3.042 -0.501 1.00 0.12 C ATOM 684 CG2 ILE A 48 3.697 -2.775 -1.065 1.00 0.13 C ATOM 685 CD1 ILE A 48 1.011 -1.853 0.386 1.00 0.15 C ATOM 0 H ILE A 48 1.779 -5.762 0.840 1.00 0.10 H new ATOM 0 HA ILE A 48 2.277 -5.013 -1.949 1.00 0.10 H new ATOM 0 HB ILE A 48 2.929 -3.668 0.703 1.00 0.11 H new ATOM 0 HG12 ILE A 48 1.115 -2.746 -1.540 1.00 0.12 H new ATOM 0 HG13 ILE A 48 0.525 -3.812 -0.280 1.00 0.12 H new ATOM 0 HG21 ILE A 48 3.687 -1.770 -0.644 1.00 0.13 H new ATOM 0 HG22 ILE A 48 4.686 -3.214 -0.933 1.00 0.13 H new ATOM 0 HG23 ILE A 48 3.461 -2.725 -2.128 1.00 0.13 H new ATOM 0 HD11 ILE A 48 -0.002 -1.486 0.222 1.00 0.15 H new ATOM 0 HD12 ILE A 48 1.126 -2.146 1.429 1.00 0.15 H new ATOM 0 HD13 ILE A 48 1.725 -1.064 0.150 1.00 0.15 H new ATOM 697 N ALA A 49 4.453 -6.114 -2.089 1.00 0.09 N ATOM 698 CA ALA A 49 5.776 -6.666 -2.262 1.00 0.10 C ATOM 699 C ALA A 49 6.760 -5.554 -2.570 1.00 0.09 C ATOM 700 O ALA A 49 6.827 -5.060 -3.699 1.00 0.11 O ATOM 701 CB ALA A 49 5.774 -7.701 -3.368 1.00 0.14 C ATOM 0 H ALA A 49 3.877 -6.131 -2.931 1.00 0.09 H new ATOM 0 HA ALA A 49 6.081 -7.157 -1.338 1.00 0.10 H new ATOM 0 HB1 ALA A 49 6.778 -8.108 -3.487 1.00 0.14 H new ATOM 0 HB2 ALA A 49 5.084 -8.505 -3.112 1.00 0.14 H new ATOM 0 HB3 ALA A 49 5.458 -7.235 -4.302 1.00 0.14 H new ATOM 707 N PHE A 50 7.504 -5.146 -1.560 1.00 0.09 N ATOM 708 CA PHE A 50 8.453 -4.059 -1.699 1.00 0.10 C ATOM 709 C PHE A 50 9.603 -4.453 -2.596 1.00 0.12 C ATOM 710 O PHE A 50 10.017 -5.613 -2.647 1.00 0.16 O ATOM 711 CB PHE A 50 8.964 -3.606 -0.337 1.00 0.11 C ATOM 712 CG PHE A 50 7.928 -2.853 0.436 1.00 0.13 C ATOM 713 CD1 PHE A 50 7.247 -3.455 1.476 1.00 0.27 C ATOM 714 CD2 PHE A 50 7.619 -1.542 0.106 1.00 0.22 C ATOM 715 CE1 PHE A 50 6.281 -2.763 2.175 1.00 0.32 C ATOM 716 CE2 PHE A 50 6.655 -0.849 0.802 1.00 0.28 C ATOM 717 CZ PHE A 50 5.983 -1.461 1.838 1.00 0.28 C ATOM 0 H PHE A 50 7.468 -5.555 -0.626 1.00 0.09 H new ATOM 0 HA PHE A 50 7.934 -3.221 -2.164 1.00 0.10 H new ATOM 0 HB2 PHE A 50 9.281 -4.476 0.237 1.00 0.11 H new ATOM 0 HB3 PHE A 50 9.843 -2.976 -0.472 1.00 0.11 H new ATOM 0 HD1 PHE A 50 7.473 -4.477 1.744 1.00 0.27 H new ATOM 0 HD2 PHE A 50 8.141 -1.059 -0.707 1.00 0.22 H new ATOM 0 HE1 PHE A 50 5.757 -3.243 2.988 1.00 0.32 H new ATOM 0 HE2 PHE A 50 6.426 0.172 0.537 1.00 0.28 H new ATOM 0 HZ PHE A 50 5.224 -0.921 2.385 1.00 0.28 H new ATOM 727 N VAL A 51 10.115 -3.457 -3.289 1.00 0.11 N ATOM 728 CA VAL A 51 11.089 -3.657 -4.337 1.00 0.14 C ATOM 729 C VAL A 51 12.461 -4.017 -3.755 1.00 0.16 C ATOM 730 O VAL A 51 13.380 -4.398 -4.482 1.00 0.25 O ATOM 731 CB VAL A 51 11.166 -2.389 -5.215 1.00 0.15 C ATOM 732 CG1 VAL A 51 11.948 -1.281 -4.534 1.00 0.16 C ATOM 733 CG2 VAL A 51 11.724 -2.706 -6.584 1.00 0.19 C ATOM 0 H VAL A 51 9.864 -2.480 -3.138 1.00 0.11 H new ATOM 0 HA VAL A 51 10.776 -4.496 -4.958 1.00 0.14 H new ATOM 0 HB VAL A 51 10.149 -2.022 -5.351 1.00 0.15 H new ATOM 0 HG11 VAL A 51 11.980 -0.406 -5.183 1.00 0.16 H new ATOM 0 HG12 VAL A 51 11.463 -1.018 -3.594 1.00 0.16 H new ATOM 0 HG13 VAL A 51 12.964 -1.622 -4.335 1.00 0.16 H new ATOM 0 HG21 VAL A 51 11.766 -1.794 -7.180 1.00 0.19 H new ATOM 0 HG22 VAL A 51 12.727 -3.119 -6.481 1.00 0.19 H new ATOM 0 HG23 VAL A 51 11.081 -3.433 -7.079 1.00 0.19 H new ATOM 743 N ASP A 52 12.581 -3.910 -2.433 1.00 0.17 N ATOM 744 CA ASP A 52 13.805 -4.292 -1.731 1.00 0.21 C ATOM 745 C ASP A 52 13.857 -5.802 -1.538 1.00 0.24 C ATOM 746 O ASP A 52 14.926 -6.381 -1.341 1.00 0.33 O ATOM 747 CB ASP A 52 13.873 -3.602 -0.363 1.00 0.28 C ATOM 748 CG ASP A 52 15.220 -3.763 0.314 1.00 0.56 C ATOM 749 OD1 ASP A 52 15.252 -4.184 1.491 1.00 0.75 O ATOM 750 OD2 ASP A 52 16.249 -3.500 -0.337 1.00 0.72 O ATOM 0 H ASP A 52 11.841 -3.560 -1.824 1.00 0.17 H new ATOM 0 HA ASP A 52 14.656 -3.978 -2.335 1.00 0.21 H new ATOM 0 HB2 ASP A 52 13.659 -2.540 -0.486 1.00 0.28 H new ATOM 0 HB3 ASP A 52 13.096 -4.011 0.283 1.00 0.28 H new ATOM 755 N GLY A 53 12.698 -6.440 -1.615 1.00 0.21 N ATOM 756 CA GLY A 53 12.625 -7.871 -1.404 1.00 0.26 C ATOM 757 C GLY A 53 11.725 -8.232 -0.241 1.00 0.24 C ATOM 758 O GLY A 53 11.400 -9.399 -0.038 1.00 0.27 O ATOM 0 H GLY A 53 11.805 -5.991 -1.820 1.00 0.21 H new ATOM 0 HA2 GLY A 53 12.256 -8.352 -2.310 1.00 0.26 H new ATOM 0 HA3 GLY A 53 13.626 -8.261 -1.221 1.00 0.26 H new ATOM 762 N THR A 54 11.331 -7.228 0.522 1.00 0.22 N ATOM 763 CA THR A 54 10.431 -7.425 1.645 1.00 0.22 C ATOM 764 C THR A 54 8.976 -7.401 1.180 1.00 0.19 C ATOM 765 O THR A 54 8.673 -6.867 0.116 1.00 0.25 O ATOM 766 CB THR A 54 10.664 -6.335 2.709 1.00 0.26 C ATOM 767 OG1 THR A 54 10.902 -5.070 2.069 1.00 0.29 O ATOM 768 CG2 THR A 54 11.850 -6.687 3.594 1.00 0.36 C ATOM 0 H THR A 54 11.623 -6.261 0.383 1.00 0.22 H new ATOM 0 HA THR A 54 10.637 -8.401 2.085 1.00 0.22 H new ATOM 0 HB THR A 54 9.772 -6.269 3.331 1.00 0.26 H new ATOM 0 HG1 THR A 54 11.048 -4.381 2.750 1.00 0.29 H new ATOM 0 HG21 THR A 54 11.995 -5.903 4.337 1.00 0.36 H new ATOM 0 HG22 THR A 54 11.659 -7.634 4.098 1.00 0.36 H new ATOM 0 HG23 THR A 54 12.747 -6.776 2.981 1.00 0.36 H new ATOM 776 N ASP A 55 8.083 -8.007 1.954 1.00 0.21 N ATOM 777 CA ASP A 55 6.658 -7.989 1.631 1.00 0.19 C ATOM 778 C ASP A 55 5.859 -7.652 2.879 1.00 0.25 C ATOM 779 O ASP A 55 6.189 -8.104 3.977 1.00 0.44 O ATOM 780 CB ASP A 55 6.169 -9.342 1.086 1.00 0.24 C ATOM 781 CG ASP A 55 7.086 -9.964 0.049 1.00 0.80 C ATOM 782 OD1 ASP A 55 6.859 -9.764 -1.162 1.00 1.51 O ATOM 783 OD2 ASP A 55 8.026 -10.685 0.439 1.00 0.80 O ATOM 0 H ASP A 55 8.317 -8.515 2.807 1.00 0.21 H new ATOM 0 HA ASP A 55 6.510 -7.236 0.857 1.00 0.19 H new ATOM 0 HB2 ASP A 55 6.056 -10.037 1.918 1.00 0.24 H new ATOM 0 HB3 ASP A 55 5.180 -9.208 0.647 1.00 0.24 H new ATOM 788 N VAL A 56 4.816 -6.858 2.719 1.00 0.16 N ATOM 789 CA VAL A 56 3.969 -6.487 3.834 1.00 0.21 C ATOM 790 C VAL A 56 2.535 -6.896 3.602 1.00 0.22 C ATOM 791 O VAL A 56 2.165 -7.334 2.512 1.00 0.30 O ATOM 792 CB VAL A 56 4.001 -4.980 4.095 1.00 0.27 C ATOM 793 CG1 VAL A 56 5.322 -4.571 4.714 1.00 1.39 C ATOM 794 CG2 VAL A 56 3.692 -4.222 2.821 1.00 1.29 C ATOM 0 H VAL A 56 4.536 -6.457 1.824 1.00 0.16 H new ATOM 0 HA VAL A 56 4.366 -7.015 4.701 1.00 0.21 H new ATOM 0 HB VAL A 56 3.226 -4.723 4.817 1.00 0.27 H new ATOM 0 HG11 VAL A 56 5.323 -3.496 4.891 1.00 1.39 H new ATOM 0 HG12 VAL A 56 5.458 -5.095 5.660 1.00 1.39 H new ATOM 0 HG13 VAL A 56 6.136 -4.828 4.037 1.00 1.39 H new ATOM 0 HG21 VAL A 56 3.718 -3.151 3.020 1.00 1.29 H new ATOM 0 HG22 VAL A 56 4.434 -4.468 2.062 1.00 1.29 H new ATOM 0 HG23 VAL A 56 2.701 -4.501 2.463 1.00 1.29 H new ATOM 804 N VAL A 57 1.731 -6.731 4.630 1.00 0.17 N ATOM 805 CA VAL A 57 0.318 -7.031 4.549 1.00 0.20 C ATOM 806 C VAL A 57 -0.486 -5.974 5.296 1.00 0.21 C ATOM 807 O VAL A 57 -0.132 -5.574 6.406 1.00 0.30 O ATOM 808 CB VAL A 57 0.001 -8.442 5.098 1.00 0.28 C ATOM 809 CG1 VAL A 57 0.354 -8.554 6.574 1.00 0.81 C ATOM 810 CG2 VAL A 57 -1.463 -8.795 4.860 1.00 0.78 C ATOM 0 H VAL A 57 2.036 -6.387 5.541 1.00 0.17 H new ATOM 0 HA VAL A 57 0.033 -7.018 3.497 1.00 0.20 H new ATOM 0 HB VAL A 57 0.619 -9.158 4.556 1.00 0.28 H new ATOM 0 HG11 VAL A 57 0.119 -9.557 6.929 1.00 0.81 H new ATOM 0 HG12 VAL A 57 1.418 -8.361 6.709 1.00 0.81 H new ATOM 0 HG13 VAL A 57 -0.222 -7.824 7.142 1.00 0.81 H new ATOM 0 HG21 VAL A 57 -1.666 -9.791 5.253 1.00 0.78 H new ATOM 0 HG22 VAL A 57 -2.099 -8.069 5.366 1.00 0.78 H new ATOM 0 HG23 VAL A 57 -1.672 -8.778 3.790 1.00 0.78 H new ATOM 820 N ILE A 58 -1.535 -5.490 4.661 1.00 0.18 N ATOM 821 CA ILE A 58 -2.389 -4.485 5.263 1.00 0.22 C ATOM 822 C ILE A 58 -3.677 -5.124 5.750 1.00 0.29 C ATOM 823 O ILE A 58 -4.282 -5.926 5.036 1.00 0.32 O ATOM 824 CB ILE A 58 -2.725 -3.366 4.260 1.00 0.22 C ATOM 825 CG1 ILE A 58 -1.445 -2.871 3.588 1.00 0.20 C ATOM 826 CG2 ILE A 58 -3.435 -2.217 4.967 1.00 0.29 C ATOM 827 CD1 ILE A 58 -1.675 -1.743 2.615 1.00 0.25 C ATOM 0 H ILE A 58 -1.817 -5.778 3.724 1.00 0.18 H new ATOM 0 HA ILE A 58 -1.850 -4.048 6.104 1.00 0.22 H new ATOM 0 HB ILE A 58 -3.393 -3.763 3.496 1.00 0.22 H new ATOM 0 HG12 ILE A 58 -0.745 -2.541 4.356 1.00 0.20 H new ATOM 0 HG13 ILE A 58 -0.974 -3.703 3.064 1.00 0.20 H new ATOM 0 HG21 ILE A 58 -3.666 -1.433 4.246 1.00 0.29 H new ATOM 0 HG22 ILE A 58 -4.359 -2.581 5.416 1.00 0.29 H new ATOM 0 HG23 ILE A 58 -2.788 -1.814 5.746 1.00 0.29 H new ATOM 0 HD11 ILE A 58 -0.724 -1.442 2.176 1.00 0.25 H new ATOM 0 HD12 ILE A 58 -2.350 -2.075 1.826 1.00 0.25 H new ATOM 0 HD13 ILE A 58 -2.117 -0.895 3.139 1.00 0.25 H new ATOM 839 N GLY A 59 -4.070 -4.798 6.972 1.00 0.35 N ATOM 840 CA GLY A 59 -5.331 -5.276 7.493 1.00 0.43 C ATOM 841 C GLY A 59 -6.485 -4.445 6.988 1.00 0.50 C ATOM 842 O GLY A 59 -6.277 -3.465 6.281 1.00 1.02 O ATOM 0 H GLY A 59 -3.536 -4.210 7.612 1.00 0.35 H new ATOM 0 HA2 GLY A 59 -5.475 -6.317 7.203 1.00 0.43 H new ATOM 0 HA3 GLY A 59 -5.310 -5.249 8.582 1.00 0.43 H new ATOM 846 N GLY A 60 -7.692 -4.806 7.385 1.00 0.35 N ATOM 847 CA GLY A 60 -8.876 -4.192 6.830 1.00 0.36 C ATOM 848 C GLY A 60 -9.386 -3.078 7.702 1.00 0.33 C ATOM 849 O GLY A 60 -9.110 -3.056 8.904 1.00 0.40 O ATOM 0 H GLY A 60 -7.874 -5.521 8.089 1.00 0.35 H new ATOM 0 HA2 GLY A 60 -8.653 -3.803 5.836 1.00 0.36 H new ATOM 0 HA3 GLY A 60 -9.654 -4.946 6.710 1.00 0.36 H new ATOM 853 N ASP A 61 -10.107 -2.139 7.092 1.00 0.28 N ATOM 854 CA ASP A 61 -10.606 -0.957 7.800 1.00 0.31 C ATOM 855 C ASP A 61 -9.428 -0.171 8.388 1.00 0.29 C ATOM 856 O ASP A 61 -9.585 0.678 9.263 1.00 0.43 O ATOM 857 CB ASP A 61 -11.611 -1.376 8.889 1.00 0.41 C ATOM 858 CG ASP A 61 -12.230 -0.203 9.623 1.00 0.87 C ATOM 859 OD1 ASP A 61 -11.965 -0.045 10.834 1.00 0.96 O ATOM 860 OD2 ASP A 61 -12.994 0.561 8.996 1.00 1.26 O ATOM 0 H ASP A 61 -10.361 -2.173 6.105 1.00 0.28 H new ATOM 0 HA ASP A 61 -11.131 -0.306 7.101 1.00 0.31 H new ATOM 0 HB2 ASP A 61 -12.404 -1.968 8.432 1.00 0.41 H new ATOM 0 HB3 ASP A 61 -11.107 -2.020 9.609 1.00 0.41 H new ATOM 865 N SER A 62 -8.238 -0.460 7.880 1.00 0.22 N ATOM 866 CA SER A 62 -7.027 0.155 8.388 1.00 0.26 C ATOM 867 C SER A 62 -6.537 1.261 7.463 1.00 0.22 C ATOM 868 O SER A 62 -6.840 1.276 6.268 1.00 0.23 O ATOM 869 CB SER A 62 -5.940 -0.895 8.555 1.00 0.32 C ATOM 870 OG SER A 62 -6.449 -2.049 9.207 1.00 1.19 O ATOM 0 H SER A 62 -8.089 -1.118 7.115 1.00 0.22 H new ATOM 0 HA SER A 62 -7.257 0.599 9.357 1.00 0.26 H new ATOM 0 HB2 SER A 62 -5.541 -1.170 7.579 1.00 0.32 H new ATOM 0 HB3 SER A 62 -5.113 -0.481 9.132 1.00 0.32 H new ATOM 0 HG SER A 62 -5.734 -2.713 9.303 1.00 1.19 H new ATOM 876 N ILE A 63 -5.774 2.177 8.033 1.00 0.20 N ATOM 877 CA ILE A 63 -5.229 3.311 7.301 1.00 0.19 C ATOM 878 C ILE A 63 -3.802 3.581 7.766 1.00 0.24 C ATOM 879 O ILE A 63 -3.568 3.821 8.950 1.00 0.38 O ATOM 880 CB ILE A 63 -6.090 4.583 7.506 1.00 0.19 C ATOM 881 CG1 ILE A 63 -7.516 4.348 7.000 1.00 0.19 C ATOM 882 CG2 ILE A 63 -5.467 5.775 6.795 1.00 0.24 C ATOM 883 CD1 ILE A 63 -8.474 5.474 7.320 1.00 0.25 C ATOM 0 H ILE A 63 -5.513 2.157 9.019 1.00 0.20 H new ATOM 0 HA ILE A 63 -5.235 3.064 6.239 1.00 0.19 H new ATOM 0 HB ILE A 63 -6.129 4.802 8.573 1.00 0.19 H new ATOM 0 HG12 ILE A 63 -7.488 4.204 5.920 1.00 0.19 H new ATOM 0 HG13 ILE A 63 -7.898 3.425 7.435 1.00 0.19 H new ATOM 0 HG21 ILE A 63 -6.088 6.657 6.952 1.00 0.24 H new ATOM 0 HG22 ILE A 63 -4.470 5.957 7.195 1.00 0.24 H new ATOM 0 HG23 ILE A 63 -5.397 5.566 5.728 1.00 0.24 H new ATOM 0 HD11 ILE A 63 -9.462 5.233 6.929 1.00 0.25 H new ATOM 0 HD12 ILE A 63 -8.533 5.605 8.400 1.00 0.25 H new ATOM 0 HD13 ILE A 63 -8.118 6.396 6.861 1.00 0.25 H new ATOM 895 N VAL A 64 -2.851 3.518 6.847 1.00 0.15 N ATOM 896 CA VAL A 64 -1.451 3.710 7.196 1.00 0.18 C ATOM 897 C VAL A 64 -0.675 4.311 6.024 1.00 0.15 C ATOM 898 O VAL A 64 -0.960 4.013 4.864 1.00 0.13 O ATOM 899 CB VAL A 64 -0.802 2.373 7.635 1.00 0.23 C ATOM 900 CG1 VAL A 64 -0.769 1.372 6.487 1.00 0.98 C ATOM 901 CG2 VAL A 64 0.596 2.603 8.195 1.00 1.00 C ATOM 0 H VAL A 64 -3.021 3.336 5.858 1.00 0.15 H new ATOM 0 HA VAL A 64 -1.410 4.407 8.033 1.00 0.18 H new ATOM 0 HB VAL A 64 -1.419 1.950 8.428 1.00 0.23 H new ATOM 0 HG11 VAL A 64 -0.308 0.444 6.826 1.00 0.98 H new ATOM 0 HG12 VAL A 64 -1.786 1.170 6.151 1.00 0.98 H new ATOM 0 HG13 VAL A 64 -0.189 1.784 5.661 1.00 0.98 H new ATOM 0 HG21 VAL A 64 1.029 1.649 8.496 1.00 1.00 H new ATOM 0 HG22 VAL A 64 1.223 3.061 7.431 1.00 1.00 H new ATOM 0 HG23 VAL A 64 0.537 3.263 9.060 1.00 1.00 H new ATOM 911 N GLU A 65 0.279 5.181 6.329 1.00 0.18 N ATOM 912 CA GLU A 65 1.114 5.781 5.302 1.00 0.16 C ATOM 913 C GLU A 65 2.360 4.940 5.073 1.00 0.13 C ATOM 914 O GLU A 65 2.989 4.467 6.021 1.00 0.15 O ATOM 915 CB GLU A 65 1.506 7.213 5.671 1.00 0.22 C ATOM 916 CG GLU A 65 2.276 7.923 4.565 1.00 0.33 C ATOM 917 CD GLU A 65 2.651 9.349 4.914 1.00 0.38 C ATOM 918 OE1 GLU A 65 3.855 9.629 5.073 1.00 0.67 O ATOM 919 OE2 GLU A 65 1.741 10.189 5.061 1.00 0.45 O ATOM 0 H GLU A 65 0.492 5.485 7.279 1.00 0.18 H new ATOM 0 HA GLU A 65 0.534 5.816 4.380 1.00 0.16 H new ATOM 0 HB2 GLU A 65 0.606 7.782 5.902 1.00 0.22 H new ATOM 0 HB3 GLU A 65 2.114 7.196 6.576 1.00 0.22 H new ATOM 0 HG2 GLU A 65 3.183 7.360 4.345 1.00 0.33 H new ATOM 0 HG3 GLU A 65 1.674 7.925 3.657 1.00 0.33 H new ATOM 926 N MET A 66 2.689 4.748 3.804 1.00 0.12 N ATOM 927 CA MET A 66 3.861 3.986 3.403 1.00 0.14 C ATOM 928 C MET A 66 5.133 4.742 3.768 1.00 0.13 C ATOM 929 O MET A 66 5.660 5.517 2.971 1.00 0.17 O ATOM 930 CB MET A 66 3.818 3.725 1.892 1.00 0.19 C ATOM 931 CG MET A 66 2.497 3.143 1.410 1.00 0.30 C ATOM 932 SD MET A 66 1.873 1.824 2.470 1.00 0.88 S ATOM 933 CE MET A 66 2.967 0.485 2.035 1.00 0.31 C ATOM 0 H MET A 66 2.149 5.118 3.022 1.00 0.12 H new ATOM 0 HA MET A 66 3.860 3.032 3.930 1.00 0.14 H new ATOM 0 HB2 MET A 66 4.007 4.660 1.365 1.00 0.19 H new ATOM 0 HB3 MET A 66 4.625 3.041 1.627 1.00 0.19 H new ATOM 0 HG2 MET A 66 1.755 3.939 1.356 1.00 0.30 H new ATOM 0 HG3 MET A 66 2.625 2.758 0.398 1.00 0.30 H new ATOM 0 HE1 MET A 66 2.901 -0.298 2.790 1.00 0.31 H new ATOM 0 HE2 MET A 66 2.678 0.080 1.065 1.00 0.31 H new ATOM 0 HE3 MET A 66 3.991 0.854 1.983 1.00 0.31 H new ATOM 943 N THR A 67 5.618 4.506 4.976 1.00 0.13 N ATOM 944 CA THR A 67 6.792 5.187 5.483 1.00 0.14 C ATOM 945 C THR A 67 7.951 4.209 5.652 1.00 0.15 C ATOM 946 O THR A 67 7.911 3.100 5.123 1.00 0.16 O ATOM 947 CB THR A 67 6.487 5.856 6.833 1.00 0.19 C ATOM 948 OG1 THR A 67 5.969 4.880 7.747 1.00 0.29 O ATOM 949 CG2 THR A 67 5.480 6.986 6.667 1.00 0.29 C ATOM 0 H THR A 67 5.208 3.838 5.629 1.00 0.13 H new ATOM 0 HA THR A 67 7.074 5.952 4.760 1.00 0.14 H new ATOM 0 HB THR A 67 7.413 6.276 7.226 1.00 0.19 H new ATOM 0 HG1 THR A 67 5.777 5.307 8.608 1.00 0.29 H new ATOM 0 HG21 THR A 67 5.282 7.442 7.637 1.00 0.29 H new ATOM 0 HG22 THR A 67 5.885 7.737 5.989 1.00 0.29 H new ATOM 0 HG23 THR A 67 4.552 6.589 6.257 1.00 0.29 H new ATOM 957 N ASP A 68 8.970 4.610 6.397 1.00 0.18 N ATOM 958 CA ASP A 68 10.130 3.756 6.629 1.00 0.23 C ATOM 959 C ASP A 68 9.802 2.654 7.633 1.00 0.25 C ATOM 960 O ASP A 68 10.420 1.591 7.625 1.00 0.34 O ATOM 961 CB ASP A 68 11.333 4.578 7.102 1.00 0.32 C ATOM 962 CG ASP A 68 11.104 5.263 8.432 1.00 1.10 C ATOM 963 OD1 ASP A 68 10.314 6.226 8.482 1.00 2.13 O ATOM 964 OD2 ASP A 68 11.709 4.834 9.435 1.00 0.96 O ATOM 0 H ASP A 68 9.019 5.521 6.852 1.00 0.18 H new ATOM 0 HA ASP A 68 10.394 3.287 5.681 1.00 0.23 H new ATOM 0 HB2 ASP A 68 12.202 3.925 7.182 1.00 0.32 H new ATOM 0 HB3 ASP A 68 11.569 5.330 6.349 1.00 0.32 H new ATOM 969 N GLU A 69 8.814 2.908 8.490 1.00 0.29 N ATOM 970 CA GLU A 69 8.303 1.882 9.395 1.00 0.39 C ATOM 971 C GLU A 69 7.627 0.785 8.592 1.00 0.35 C ATOM 972 O GLU A 69 7.597 -0.384 8.978 1.00 0.49 O ATOM 973 CB GLU A 69 7.305 2.491 10.378 1.00 0.49 C ATOM 974 CG GLU A 69 7.940 3.375 11.434 1.00 0.96 C ATOM 975 CD GLU A 69 8.875 2.605 12.340 1.00 1.71 C ATOM 976 OE1 GLU A 69 10.067 2.958 12.415 1.00 2.51 O ATOM 977 OE2 GLU A 69 8.422 1.630 12.975 1.00 1.93 O ATOM 0 H GLU A 69 8.353 3.814 8.576 1.00 0.29 H new ATOM 0 HA GLU A 69 9.136 1.460 9.957 1.00 0.39 H new ATOM 0 HB2 GLU A 69 6.573 3.076 9.821 1.00 0.49 H new ATOM 0 HB3 GLU A 69 6.760 1.686 10.872 1.00 0.49 H new ATOM 0 HG2 GLU A 69 8.490 4.180 10.948 1.00 0.96 H new ATOM 0 HG3 GLU A 69 7.158 3.840 12.034 1.00 0.96 H new ATOM 984 N ILE A 70 7.090 1.194 7.465 1.00 0.21 N ATOM 985 CA ILE A 70 6.442 0.299 6.533 1.00 0.18 C ATOM 986 C ILE A 70 7.474 -0.380 5.640 1.00 0.18 C ATOM 987 O ILE A 70 7.508 -1.605 5.519 1.00 0.24 O ATOM 988 CB ILE A 70 5.432 1.089 5.680 1.00 0.16 C ATOM 989 CG1 ILE A 70 4.093 1.210 6.403 1.00 0.18 C ATOM 990 CG2 ILE A 70 5.250 0.454 4.324 1.00 0.25 C ATOM 991 CD1 ILE A 70 3.149 0.047 6.167 1.00 0.23 C ATOM 0 H ILE A 70 7.091 2.169 7.166 1.00 0.21 H new ATOM 0 HA ILE A 70 5.913 -0.474 7.090 1.00 0.18 H new ATOM 0 HB ILE A 70 5.833 2.091 5.529 1.00 0.16 H new ATOM 0 HG12 ILE A 70 4.278 1.301 7.473 1.00 0.18 H new ATOM 0 HG13 ILE A 70 3.603 2.130 6.085 1.00 0.18 H new ATOM 0 HG21 ILE A 70 4.531 1.034 3.744 1.00 0.25 H new ATOM 0 HG22 ILE A 70 6.206 0.433 3.801 1.00 0.25 H new ATOM 0 HG23 ILE A 70 4.881 -0.564 4.446 1.00 0.25 H new ATOM 0 HD11 ILE A 70 2.222 0.213 6.717 1.00 0.23 H new ATOM 0 HD12 ILE A 70 2.930 -0.034 5.102 1.00 0.23 H new ATOM 0 HD13 ILE A 70 3.615 -0.876 6.512 1.00 0.23 H new ATOM 1003 N TYR A 71 8.318 0.429 5.034 1.00 0.16 N ATOM 1004 CA TYR A 71 9.310 -0.057 4.102 1.00 0.17 C ATOM 1005 C TYR A 71 10.681 -0.083 4.762 1.00 0.27 C ATOM 1006 O TYR A 71 11.476 0.851 4.624 1.00 0.31 O ATOM 1007 CB TYR A 71 9.328 0.821 2.848 1.00 0.15 C ATOM 1008 CG TYR A 71 10.151 0.271 1.704 1.00 0.13 C ATOM 1009 CD1 TYR A 71 10.720 -0.996 1.753 1.00 0.15 C ATOM 1010 CD2 TYR A 71 10.349 1.027 0.567 1.00 0.13 C ATOM 1011 CE1 TYR A 71 11.461 -1.482 0.698 1.00 0.17 C ATOM 1012 CE2 TYR A 71 11.087 0.547 -0.492 1.00 0.14 C ATOM 1013 CZ TYR A 71 11.641 -0.705 -0.420 1.00 0.15 C ATOM 1014 OH TYR A 71 12.371 -1.185 -1.474 1.00 0.21 O ATOM 0 H TYR A 71 8.335 1.439 5.174 1.00 0.16 H new ATOM 0 HA TYR A 71 9.052 -1.074 3.806 1.00 0.17 H new ATOM 0 HB2 TYR A 71 8.303 0.963 2.505 1.00 0.15 H new ATOM 0 HB3 TYR A 71 9.714 1.805 3.115 1.00 0.15 H new ATOM 0 HD1 TYR A 71 10.579 -1.609 2.631 1.00 0.15 H new ATOM 0 HD2 TYR A 71 9.917 2.015 0.506 1.00 0.13 H new ATOM 0 HE1 TYR A 71 11.898 -2.468 0.750 1.00 0.17 H new ATOM 0 HE2 TYR A 71 11.229 1.153 -1.374 1.00 0.14 H new ATOM 0 HH TYR A 71 12.929 -0.467 -1.840 1.00 0.21 H new