USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 449 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 45 LYS NZ :NH3+ 146:sc= 0.0757 (180deg=-0.0318) USER MOD Set 1.2: A 48 GLN : amide:sc= 0.0733 K(o=0.15,f=-0.45) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 158:sc= 0.398 (180deg=0.195) USER MOD Single : A 6 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0711) USER MOD Single : A 9 GLN : amide:sc=-0.00634 X(o=-0.0063,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -164:sc=-0.00247 (180deg=-0.105) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ -126:sc= -0.854 (180deg=-3.45!) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.669 -1.178 -0.298 1.00 1.25 N ATOM 2 CA MET A 1 1.574 -0.071 -0.584 1.00 65.12 C ATOM 3 C MET A 1 2.939 -0.587 -1.029 1.00 43.44 C ATOM 4 O MET A 1 3.293 -1.736 -0.771 1.00 24.43 O ATOM 5 CB MET A 1 1.731 0.821 0.649 1.00 33.41 C ATOM 6 CG MET A 1 0.635 1.865 0.786 1.00 1.33 C ATOM 7 SD MET A 1 -0.881 1.193 1.494 1.00 1.23 S ATOM 8 CE MET A 1 -2.117 2.036 0.509 1.00 31.52 C ATOM 0 H1 MET A 1 -0.089 -0.852 0.335 1.00 1.25 H new ATOM 0 H2 MET A 1 0.253 -1.525 -1.186 1.00 1.25 H new ATOM 0 H3 MET A 1 1.196 -1.948 0.161 1.00 1.25 H new ATOM 0 HA MET A 1 1.144 0.516 -1.395 1.00 65.12 H new ATOM 0 HB2 MET A 1 1.739 0.195 1.541 1.00 33.41 H new ATOM 0 HB3 MET A 1 2.697 1.324 0.603 1.00 33.41 H new ATOM 0 HG2 MET A 1 0.993 2.682 1.413 1.00 1.33 H new ATOM 0 HG3 MET A 1 0.417 2.288 -0.195 1.00 1.33 H new ATOM 0 HE1 MET A 1 -3.111 1.724 0.828 1.00 31.52 H new ATOM 0 HE2 MET A 1 -2.015 3.113 0.641 1.00 31.52 H new ATOM 0 HE3 MET A 1 -1.978 1.784 -0.542 1.00 31.52 H new ATOM 18 N ALA A 2 3.701 0.271 -1.700 1.00 51.43 N ATOM 19 CA ALA A 2 5.027 -0.097 -2.180 1.00 21.43 C ATOM 20 C ALA A 2 6.110 0.715 -1.478 1.00 1.10 C ATOM 21 O ALA A 2 6.586 1.720 -2.005 1.00 73.32 O ATOM 22 CB ALA A 2 5.115 0.092 -3.687 1.00 3.43 C ATOM 0 H ALA A 2 3.422 1.226 -1.923 1.00 51.43 H new ATOM 0 HA ALA A 2 5.191 -1.149 -1.948 1.00 21.43 H new ATOM 0 HB1 ALA A 2 6.111 -0.187 -4.031 1.00 3.43 H new ATOM 0 HB2 ALA A 2 4.372 -0.538 -4.177 1.00 3.43 H new ATOM 0 HB3 ALA A 2 4.925 1.136 -3.934 1.00 3.43 H new ATOM 28 N GLY A 3 6.495 0.273 -0.284 1.00 42.54 N ATOM 29 CA GLY A 3 7.519 0.972 0.470 1.00 11.44 C ATOM 30 C GLY A 3 8.899 0.383 0.259 1.00 22.42 C ATOM 31 O GLY A 3 9.789 0.552 1.093 1.00 32.34 O ATOM 0 H GLY A 3 6.116 -0.556 0.174 1.00 42.54 H new ATOM 0 HA2 GLY A 3 7.527 2.022 0.178 1.00 11.44 H new ATOM 0 HA3 GLY A 3 7.271 0.938 1.531 1.00 11.44 H new ATOM 35 N PHE A 4 9.079 -0.313 -0.859 1.00 31.35 N ATOM 36 CA PHE A 4 10.360 -0.933 -1.176 1.00 3.04 C ATOM 37 C PHE A 4 11.009 -0.256 -2.380 1.00 35.12 C ATOM 38 O PHE A 4 12.064 0.368 -2.262 1.00 61.11 O ATOM 39 CB PHE A 4 10.174 -2.426 -1.455 1.00 12.24 C ATOM 40 CG PHE A 4 11.413 -3.098 -1.973 1.00 52.05 C ATOM 41 CD1 PHE A 4 12.470 -3.382 -1.124 1.00 70.33 C ATOM 42 CD2 PHE A 4 11.520 -3.445 -3.311 1.00 23.14 C ATOM 43 CE1 PHE A 4 13.611 -4.001 -1.598 1.00 64.14 C ATOM 44 CE2 PHE A 4 12.659 -4.064 -3.790 1.00 71.42 C ATOM 45 CZ PHE A 4 13.706 -4.342 -2.933 1.00 42.44 C ATOM 0 H PHE A 4 8.354 -0.462 -1.561 1.00 31.35 H new ATOM 0 HA PHE A 4 11.017 -0.811 -0.315 1.00 3.04 H new ATOM 0 HB2 PHE A 4 9.858 -2.922 -0.537 1.00 12.24 H new ATOM 0 HB3 PHE A 4 9.370 -2.555 -2.180 1.00 12.24 H new ATOM 0 HD1 PHE A 4 12.402 -3.117 -0.079 1.00 70.33 H new ATOM 0 HD2 PHE A 4 10.705 -3.229 -3.986 1.00 23.14 H new ATOM 0 HE1 PHE A 4 14.428 -4.218 -0.925 1.00 64.14 H new ATOM 0 HE2 PHE A 4 12.730 -4.330 -4.834 1.00 71.42 H new ATOM 0 HZ PHE A 4 14.597 -4.825 -3.306 1.00 42.44 H new ATOM 55 N LEU A 5 10.370 -0.384 -3.538 1.00 30.35 N ATOM 56 CA LEU A 5 10.883 0.214 -4.765 1.00 4.11 C ATOM 57 C LEU A 5 11.105 1.713 -4.589 1.00 24.24 C ATOM 58 O LEU A 5 11.935 2.313 -5.272 1.00 52.50 O ATOM 59 CB LEU A 5 9.915 -0.037 -5.922 1.00 31.00 C ATOM 60 CG LEU A 5 9.967 -1.430 -6.551 1.00 11.04 C ATOM 61 CD1 LEU A 5 8.574 -1.882 -6.962 1.00 23.45 C ATOM 62 CD2 LEU A 5 10.908 -1.441 -7.747 1.00 12.45 C ATOM 0 H LEU A 5 9.496 -0.897 -3.652 1.00 30.35 H new ATOM 0 HA LEU A 5 11.841 -0.252 -4.994 1.00 4.11 H new ATOM 0 HB2 LEU A 5 8.900 0.141 -5.566 1.00 31.00 H new ATOM 0 HB3 LEU A 5 10.113 0.699 -6.701 1.00 31.00 H new ATOM 0 HG LEU A 5 10.349 -2.129 -5.807 1.00 11.04 H new ATOM 0 HD11 LEU A 5 8.630 -2.875 -7.408 1.00 23.45 H new ATOM 0 HD12 LEU A 5 7.928 -1.914 -6.084 1.00 23.45 H new ATOM 0 HD13 LEU A 5 8.164 -1.181 -7.689 1.00 23.45 H new ATOM 0 HD21 LEU A 5 10.932 -2.440 -8.182 1.00 12.45 H new ATOM 0 HD22 LEU A 5 10.556 -0.729 -8.493 1.00 12.45 H new ATOM 0 HD23 LEU A 5 11.911 -1.162 -7.424 1.00 12.45 H new ATOM 74 N LYS A 6 10.360 2.311 -3.666 1.00 0.52 N ATOM 75 CA LYS A 6 10.477 3.740 -3.396 1.00 34.54 C ATOM 76 C LYS A 6 11.710 4.034 -2.547 1.00 74.12 C ATOM 77 O LYS A 6 12.534 4.875 -2.904 1.00 3.54 O ATOM 78 CB LYS A 6 9.221 4.249 -2.684 1.00 43.10 C ATOM 79 CG LYS A 6 8.865 5.684 -3.032 1.00 1.12 C ATOM 80 CD LYS A 6 7.872 6.268 -2.041 1.00 70.10 C ATOM 81 CE LYS A 6 6.463 5.754 -2.295 1.00 63.51 C ATOM 82 NZ LYS A 6 5.855 6.377 -3.503 1.00 34.12 N ATOM 0 H LYS A 6 9.668 1.829 -3.092 1.00 0.52 H new ATOM 0 HA LYS A 6 10.582 4.258 -4.349 1.00 34.54 H new ATOM 0 HB2 LYS A 6 8.381 3.603 -2.940 1.00 43.10 H new ATOM 0 HB3 LYS A 6 9.367 4.171 -1.607 1.00 43.10 H new ATOM 0 HG2 LYS A 6 9.770 6.292 -3.043 1.00 1.12 H new ATOM 0 HG3 LYS A 6 8.443 5.722 -4.036 1.00 1.12 H new ATOM 0 HD2 LYS A 6 8.176 6.012 -1.026 1.00 70.10 H new ATOM 0 HD3 LYS A 6 7.882 7.356 -2.112 1.00 70.10 H new ATOM 0 HE2 LYS A 6 6.488 4.671 -2.418 1.00 63.51 H new ATOM 0 HE3 LYS A 6 5.839 5.961 -1.426 1.00 63.51 H new ATOM 0 HZ1 LYS A 6 4.845 6.134 -3.548 1.00 34.12 H new ATOM 0 HZ2 LYS A 6 5.961 7.410 -3.451 1.00 34.12 H new ATOM 0 HZ3 LYS A 6 6.334 6.022 -4.355 1.00 34.12 H new ATOM 96 N VAL A 7 11.830 3.334 -1.423 1.00 51.14 N ATOM 97 CA VAL A 7 12.964 3.519 -0.526 1.00 32.34 C ATOM 98 C VAL A 7 14.271 3.121 -1.202 1.00 51.42 C ATOM 99 O VAL A 7 15.334 3.653 -0.883 1.00 25.10 O ATOM 100 CB VAL A 7 12.797 2.697 0.766 1.00 35.32 C ATOM 101 CG1 VAL A 7 11.600 3.193 1.564 1.00 4.11 C ATOM 102 CG2 VAL A 7 12.654 1.217 0.441 1.00 2.41 C ATOM 0 H VAL A 7 11.156 2.634 -1.112 1.00 51.14 H new ATOM 0 HA VAL A 7 12.997 4.579 -0.273 1.00 32.34 H new ATOM 0 HB VAL A 7 13.690 2.828 1.377 1.00 35.32 H new ATOM 0 HG11 VAL A 7 11.498 2.600 2.473 1.00 4.11 H new ATOM 0 HG12 VAL A 7 11.747 4.240 1.828 1.00 4.11 H new ATOM 0 HG13 VAL A 7 10.696 3.094 0.963 1.00 4.11 H new ATOM 0 HG21 VAL A 7 12.537 0.651 1.365 1.00 2.41 H new ATOM 0 HG22 VAL A 7 11.778 1.066 -0.190 1.00 2.41 H new ATOM 0 HG23 VAL A 7 13.544 0.872 -0.085 1.00 2.41 H new ATOM 112 N VAL A 8 14.184 2.183 -2.140 1.00 22.14 N ATOM 113 CA VAL A 8 15.360 1.715 -2.864 1.00 30.45 C ATOM 114 C VAL A 8 15.771 2.708 -3.945 1.00 24.34 C ATOM 115 O VAL A 8 16.929 2.742 -4.361 1.00 30.21 O ATOM 116 CB VAL A 8 15.109 0.341 -3.513 1.00 31.43 C ATOM 117 CG1 VAL A 8 16.325 -0.103 -4.312 1.00 12.30 C ATOM 118 CG2 VAL A 8 14.752 -0.691 -2.454 1.00 34.33 C ATOM 0 H VAL A 8 13.312 1.732 -2.416 1.00 22.14 H new ATOM 0 HA VAL A 8 16.165 1.623 -2.135 1.00 30.45 H new ATOM 0 HB VAL A 8 14.267 0.432 -4.199 1.00 31.43 H new ATOM 0 HG11 VAL A 8 16.129 -1.076 -4.763 1.00 12.30 H new ATOM 0 HG12 VAL A 8 16.531 0.626 -5.096 1.00 12.30 H new ATOM 0 HG13 VAL A 8 17.188 -0.177 -3.650 1.00 12.30 H new ATOM 0 HG21 VAL A 8 14.578 -1.656 -2.930 1.00 34.33 H new ATOM 0 HG22 VAL A 8 15.572 -0.781 -1.742 1.00 34.33 H new ATOM 0 HG23 VAL A 8 13.849 -0.377 -1.930 1.00 34.33 H new ATOM 128 N GLN A 9 14.815 3.514 -4.394 1.00 45.22 N ATOM 129 CA GLN A 9 15.079 4.509 -5.428 1.00 21.44 C ATOM 130 C GLN A 9 15.936 5.647 -4.882 1.00 75.42 C ATOM 131 O GLN A 9 16.855 6.121 -5.550 1.00 61.15 O ATOM 132 CB GLN A 9 13.764 5.063 -5.979 1.00 23.11 C ATOM 133 CG GLN A 9 13.286 4.355 -7.236 1.00 55.54 C ATOM 134 CD GLN A 9 12.917 5.322 -8.345 1.00 65.52 C ATOM 135 OE1 GLN A 9 13.435 5.233 -9.459 1.00 21.31 O ATOM 136 NE2 GLN A 9 12.019 6.252 -8.046 1.00 34.01 N ATOM 0 H GLN A 9 13.852 3.498 -4.059 1.00 45.22 H new ATOM 0 HA GLN A 9 15.626 4.022 -6.235 1.00 21.44 H new ATOM 0 HB2 GLN A 9 12.995 4.982 -5.211 1.00 23.11 H new ATOM 0 HB3 GLN A 9 13.888 6.124 -6.194 1.00 23.11 H new ATOM 0 HG2 GLN A 9 14.068 3.683 -7.590 1.00 55.54 H new ATOM 0 HG3 GLN A 9 12.421 3.738 -6.994 1.00 55.54 H new ATOM 0 HE21 GLN A 9 11.615 6.289 -7.110 1.00 34.01 H new ATOM 0 HE22 GLN A 9 11.732 6.930 -8.752 1.00 34.01 H new ATOM 145 N LEU A 10 15.628 6.081 -3.665 1.00 72.11 N ATOM 146 CA LEU A 10 16.369 7.164 -3.029 1.00 44.42 C ATOM 147 C LEU A 10 17.868 6.882 -3.046 1.00 21.41 C ATOM 148 O LEU A 10 18.682 7.795 -3.189 1.00 13.44 O ATOM 149 CB LEU A 10 15.892 7.359 -1.589 1.00 54.32 C ATOM 150 CG LEU A 10 14.684 8.278 -1.401 1.00 74.33 C ATOM 151 CD1 LEU A 10 13.631 8.000 -2.463 1.00 63.54 C ATOM 152 CD2 LEU A 10 14.096 8.107 -0.008 1.00 52.40 C ATOM 0 H LEU A 10 14.870 5.699 -3.099 1.00 72.11 H new ATOM 0 HA LEU A 10 16.183 8.078 -3.593 1.00 44.42 H new ATOM 0 HB2 LEU A 10 15.648 6.382 -1.173 1.00 54.32 H new ATOM 0 HB3 LEU A 10 16.721 7.757 -1.004 1.00 54.32 H new ATOM 0 HG LEU A 10 15.017 9.310 -1.510 1.00 74.33 H new ATOM 0 HD11 LEU A 10 12.779 8.663 -2.313 1.00 63.54 H new ATOM 0 HD12 LEU A 10 14.056 8.173 -3.451 1.00 63.54 H new ATOM 0 HD13 LEU A 10 13.302 6.964 -2.386 1.00 63.54 H new ATOM 0 HD21 LEU A 10 13.237 8.768 0.108 1.00 52.40 H new ATOM 0 HD22 LEU A 10 13.779 7.073 0.129 1.00 52.40 H new ATOM 0 HD23 LEU A 10 14.850 8.357 0.738 1.00 52.40 H new ATOM 164 N LEU A 11 18.227 5.611 -2.901 1.00 73.34 N ATOM 165 CA LEU A 11 19.628 5.206 -2.902 1.00 43.32 C ATOM 166 C LEU A 11 20.336 5.697 -4.161 1.00 40.21 C ATOM 167 O LEU A 11 21.549 5.906 -4.162 1.00 13.53 O ATOM 168 CB LEU A 11 19.740 3.684 -2.801 1.00 44.00 C ATOM 169 CG LEU A 11 19.626 3.095 -1.395 1.00 33.52 C ATOM 170 CD1 LEU A 11 20.713 3.655 -0.491 1.00 14.12 C ATOM 171 CD2 LEU A 11 18.248 3.372 -0.811 1.00 1.01 C ATOM 0 H LEU A 11 17.567 4.843 -2.781 1.00 73.34 H new ATOM 0 HA LEU A 11 20.111 5.658 -2.036 1.00 43.32 H new ATOM 0 HB2 LEU A 11 18.963 3.240 -3.423 1.00 44.00 H new ATOM 0 HB3 LEU A 11 20.698 3.381 -3.224 1.00 44.00 H new ATOM 0 HG LEU A 11 19.760 2.015 -1.462 1.00 33.52 H new ATOM 0 HD11 LEU A 11 20.615 3.224 0.505 1.00 14.12 H new ATOM 0 HD12 LEU A 11 21.692 3.404 -0.900 1.00 14.12 H new ATOM 0 HD13 LEU A 11 20.612 4.739 -0.429 1.00 14.12 H new ATOM 0 HD21 LEU A 11 18.185 2.946 0.190 1.00 1.01 H new ATOM 0 HD22 LEU A 11 18.085 4.448 -0.758 1.00 1.01 H new ATOM 0 HD23 LEU A 11 17.486 2.921 -1.446 1.00 1.01 H new ATOM 183 N ALA A 12 19.569 5.881 -5.231 1.00 65.31 N ATOM 184 CA ALA A 12 20.122 6.351 -6.495 1.00 42.21 C ATOM 185 C ALA A 12 20.948 7.618 -6.296 1.00 33.23 C ATOM 186 O ALA A 12 22.030 7.763 -6.865 1.00 74.51 O ATOM 187 CB ALA A 12 19.006 6.599 -7.499 1.00 64.35 C ATOM 0 H ALA A 12 18.563 5.712 -5.247 1.00 65.31 H new ATOM 0 HA ALA A 12 20.782 5.576 -6.885 1.00 42.21 H new ATOM 0 HB1 ALA A 12 19.433 6.950 -8.439 1.00 64.35 H new ATOM 0 HB2 ALA A 12 18.460 5.672 -7.672 1.00 64.35 H new ATOM 0 HB3 ALA A 12 18.324 7.354 -7.106 1.00 64.35 H new ATOM 193 N LYS A 13 20.430 8.534 -5.484 1.00 63.03 N ATOM 194 CA LYS A 13 21.119 9.789 -5.209 1.00 1.14 C ATOM 195 C LYS A 13 22.490 9.533 -4.590 1.00 53.21 C ATOM 196 O LYS A 13 23.418 10.323 -4.765 1.00 53.20 O ATOM 197 CB LYS A 13 20.280 10.660 -4.271 1.00 55.34 C ATOM 198 CG LYS A 13 20.285 10.183 -2.829 1.00 42.05 C ATOM 199 CD LYS A 13 21.315 10.930 -1.999 1.00 2.11 C ATOM 200 CE LYS A 13 20.739 12.212 -1.418 1.00 40.42 C ATOM 201 NZ LYS A 13 21.807 13.133 -0.938 1.00 71.40 N ATOM 0 H LYS A 13 19.535 8.430 -5.005 1.00 63.03 H new ATOM 0 HA LYS A 13 21.258 10.313 -6.155 1.00 1.14 H new ATOM 0 HB2 LYS A 13 20.654 11.683 -4.307 1.00 55.34 H new ATOM 0 HB3 LYS A 13 19.252 10.683 -4.633 1.00 55.34 H new ATOM 0 HG2 LYS A 13 19.295 10.323 -2.395 1.00 42.05 H new ATOM 0 HG3 LYS A 13 20.498 9.114 -2.799 1.00 42.05 H new ATOM 0 HD2 LYS A 13 21.667 10.289 -1.191 1.00 2.11 H new ATOM 0 HD3 LYS A 13 22.180 11.166 -2.618 1.00 2.11 H new ATOM 0 HE2 LYS A 13 20.138 12.716 -2.175 1.00 40.42 H new ATOM 0 HE3 LYS A 13 20.071 11.968 -0.592 1.00 40.42 H new ATOM 0 HZ1 LYS A 13 21.373 13.995 -0.549 1.00 71.40 H new ATOM 0 HZ2 LYS A 13 22.365 12.662 -0.197 1.00 71.40 H new ATOM 0 HZ3 LYS A 13 22.429 13.386 -1.732 1.00 71.40 H new ATOM 215 N TYR A 14 22.610 8.425 -3.868 1.00 61.32 N ATOM 216 CA TYR A 14 23.867 8.065 -3.223 1.00 44.51 C ATOM 217 C TYR A 14 24.825 7.417 -4.219 1.00 14.04 C ATOM 218 O TYR A 14 26.008 7.750 -4.267 1.00 12.40 O ATOM 219 CB TYR A 14 23.611 7.115 -2.052 1.00 51.32 C ATOM 220 CG TYR A 14 23.062 7.804 -0.823 1.00 24.42 C ATOM 221 CD1 TYR A 14 23.903 8.479 0.053 1.00 62.00 C ATOM 222 CD2 TYR A 14 21.703 7.779 -0.538 1.00 14.23 C ATOM 223 CE1 TYR A 14 23.406 9.108 1.178 1.00 43.53 C ATOM 224 CE2 TYR A 14 21.197 8.407 0.584 1.00 13.20 C ATOM 225 CZ TYR A 14 22.053 9.070 1.439 1.00 55.02 C ATOM 226 OH TYR A 14 21.553 9.697 2.557 1.00 4.14 O ATOM 0 H TYR A 14 21.852 7.760 -3.715 1.00 61.32 H new ATOM 0 HA TYR A 14 24.327 8.979 -2.846 1.00 44.51 H new ATOM 0 HB2 TYR A 14 22.911 6.342 -2.368 1.00 51.32 H new ATOM 0 HB3 TYR A 14 24.543 6.613 -1.791 1.00 51.32 H new ATOM 0 HD1 TYR A 14 24.963 8.513 -0.149 1.00 62.00 H new ATOM 0 HD2 TYR A 14 21.030 7.260 -1.205 1.00 14.23 H new ATOM 0 HE1 TYR A 14 24.074 9.627 1.850 1.00 43.53 H new ATOM 0 HE2 TYR A 14 20.137 8.379 0.790 1.00 13.20 H new ATOM 0 HH TYR A 14 20.581 9.576 2.593 1.00 4.14 H new ATOM 236 N GLY A 15 24.302 6.488 -5.013 1.00 31.40 N ATOM 237 CA GLY A 15 25.122 5.807 -5.998 1.00 22.55 C ATOM 238 C GLY A 15 24.520 4.488 -6.442 1.00 51.52 C ATOM 239 O GLY A 15 23.299 4.344 -6.499 1.00 52.01 O ATOM 0 H GLY A 15 23.325 6.195 -4.992 1.00 31.40 H new ATOM 0 HA2 GLY A 15 25.254 6.453 -6.866 1.00 22.55 H new ATOM 0 HA3 GLY A 15 26.113 5.628 -5.580 1.00 22.55 H new ATOM 243 N SER A 16 25.378 3.525 -6.760 1.00 23.41 N ATOM 244 CA SER A 16 24.924 2.213 -7.207 1.00 52.33 C ATOM 245 C SER A 16 25.342 1.128 -6.220 1.00 71.54 C ATOM 246 O SER A 16 24.701 0.081 -6.122 1.00 30.11 O ATOM 247 CB SER A 16 25.487 1.901 -8.595 1.00 50.11 C ATOM 248 OG SER A 16 24.825 0.791 -9.176 1.00 52.34 O ATOM 0 H SER A 16 26.392 3.628 -6.717 1.00 23.41 H new ATOM 0 HA SER A 16 23.835 2.231 -7.260 1.00 52.33 H new ATOM 0 HB2 SER A 16 25.377 2.773 -9.240 1.00 50.11 H new ATOM 0 HB3 SER A 16 26.554 1.693 -8.520 1.00 50.11 H new ATOM 0 HG SER A 16 25.202 0.613 -10.063 1.00 52.34 H new ATOM 254 N LYS A 17 26.422 1.384 -5.491 1.00 1.43 N ATOM 255 CA LYS A 17 26.928 0.432 -4.510 1.00 34.45 C ATOM 256 C LYS A 17 25.984 0.328 -3.316 1.00 32.52 C ATOM 257 O LYS A 17 25.939 -0.697 -2.636 1.00 32.22 O ATOM 258 CB LYS A 17 28.322 0.847 -4.036 1.00 2.31 C ATOM 259 CG LYS A 17 28.978 -0.165 -3.113 1.00 11.14 C ATOM 260 CD LYS A 17 29.395 -1.418 -3.865 1.00 15.23 C ATOM 261 CE LYS A 17 29.742 -2.551 -2.911 1.00 41.41 C ATOM 262 NZ LYS A 17 28.529 -3.283 -2.454 1.00 73.14 N ATOM 0 H LYS A 17 26.965 2.245 -5.561 1.00 1.43 H new ATOM 0 HA LYS A 17 26.990 -0.545 -4.989 1.00 34.45 H new ATOM 0 HB2 LYS A 17 28.961 1.001 -4.905 1.00 2.31 H new ATOM 0 HB3 LYS A 17 28.251 1.804 -3.520 1.00 2.31 H new ATOM 0 HG2 LYS A 17 29.852 0.285 -2.641 1.00 11.14 H new ATOM 0 HG3 LYS A 17 28.286 -0.432 -2.314 1.00 11.14 H new ATOM 0 HD2 LYS A 17 28.588 -1.732 -4.526 1.00 15.23 H new ATOM 0 HD3 LYS A 17 30.256 -1.196 -4.496 1.00 15.23 H new ATOM 0 HE2 LYS A 17 30.421 -3.246 -3.405 1.00 41.41 H new ATOM 0 HE3 LYS A 17 30.270 -2.149 -2.047 1.00 41.41 H new ATOM 0 HZ1 LYS A 17 28.808 -4.047 -1.806 1.00 73.14 H new ATOM 0 HZ2 LYS A 17 27.892 -2.625 -1.960 1.00 73.14 H new ATOM 0 HZ3 LYS A 17 28.038 -3.689 -3.276 1.00 73.14 H new ATOM 276 N ALA A 18 25.231 1.394 -3.068 1.00 12.12 N ATOM 277 CA ALA A 18 24.286 1.421 -1.959 1.00 34.25 C ATOM 278 C ALA A 18 22.968 0.757 -2.344 1.00 21.31 C ATOM 279 O ALA A 18 22.500 -0.158 -1.665 1.00 41.40 O ATOM 280 CB ALA A 18 24.044 2.853 -1.505 1.00 62.11 C ATOM 0 H ALA A 18 25.257 2.251 -3.621 1.00 12.12 H new ATOM 0 HA ALA A 18 24.719 0.858 -1.132 1.00 34.25 H new ATOM 0 HB1 ALA A 18 23.336 2.857 -0.676 1.00 62.11 H new ATOM 0 HB2 ALA A 18 24.986 3.296 -1.180 1.00 62.11 H new ATOM 0 HB3 ALA A 18 23.637 3.433 -2.333 1.00 62.11 H new ATOM 286 N VAL A 19 22.373 1.223 -3.437 1.00 63.25 N ATOM 287 CA VAL A 19 21.109 0.674 -3.913 1.00 63.44 C ATOM 288 C VAL A 19 21.196 -0.839 -4.083 1.00 4.01 C ATOM 289 O VAL A 19 20.210 -1.551 -3.899 1.00 72.22 O ATOM 290 CB VAL A 19 20.692 1.306 -5.254 1.00 52.22 C ATOM 291 CG1 VAL A 19 21.689 0.951 -6.346 1.00 63.31 C ATOM 292 CG2 VAL A 19 19.288 0.863 -5.638 1.00 22.30 C ATOM 0 H VAL A 19 22.746 1.980 -4.010 1.00 63.25 H new ATOM 0 HA VAL A 19 20.358 0.910 -3.159 1.00 63.44 H new ATOM 0 HB VAL A 19 20.688 2.390 -5.138 1.00 52.22 H new ATOM 0 HG11 VAL A 19 21.377 1.407 -7.286 1.00 63.31 H new ATOM 0 HG12 VAL A 19 22.676 1.323 -6.072 1.00 63.31 H new ATOM 0 HG13 VAL A 19 21.729 -0.132 -6.464 1.00 63.31 H new ATOM 0 HG21 VAL A 19 19.010 1.319 -6.588 1.00 22.30 H new ATOM 0 HG22 VAL A 19 19.263 -0.222 -5.735 1.00 22.30 H new ATOM 0 HG23 VAL A 19 18.584 1.174 -4.866 1.00 22.30 H new ATOM 302 N GLN A 20 22.384 -1.322 -4.434 1.00 32.11 N ATOM 303 CA GLN A 20 22.599 -2.751 -4.628 1.00 64.03 C ATOM 304 C GLN A 20 22.278 -3.528 -3.356 1.00 24.11 C ATOM 305 O GLN A 20 21.849 -4.681 -3.413 1.00 4.44 O ATOM 306 CB GLN A 20 24.045 -3.017 -5.052 1.00 21.24 C ATOM 307 CG GLN A 20 24.241 -4.360 -5.737 1.00 20.03 C ATOM 308 CD GLN A 20 25.668 -4.863 -5.638 1.00 13.20 C ATOM 309 OE1 GLN A 20 25.910 -6.004 -5.243 1.00 42.24 O ATOM 310 NE2 GLN A 20 26.622 -4.012 -5.997 1.00 52.10 N ATOM 0 H GLN A 20 23.211 -0.745 -4.590 1.00 32.11 H new ATOM 0 HA GLN A 20 21.928 -3.090 -5.417 1.00 64.03 H new ATOM 0 HB2 GLN A 20 24.369 -2.224 -5.726 1.00 21.24 H new ATOM 0 HB3 GLN A 20 24.687 -2.970 -4.173 1.00 21.24 H new ATOM 0 HG2 GLN A 20 23.570 -5.093 -5.290 1.00 20.03 H new ATOM 0 HG3 GLN A 20 23.963 -4.272 -6.787 1.00 20.03 H new ATOM 0 HE21 GLN A 20 26.376 -3.076 -6.318 1.00 52.10 H new ATOM 0 HE22 GLN A 20 27.601 -4.295 -5.951 1.00 52.10 H new ATOM 319 N TRP A 21 22.489 -2.890 -2.210 1.00 63.34 N ATOM 320 CA TRP A 21 22.223 -3.523 -0.923 1.00 55.43 C ATOM 321 C TRP A 21 20.735 -3.816 -0.759 1.00 24.01 C ATOM 322 O TRP A 21 20.341 -4.958 -0.525 1.00 60.14 O ATOM 323 CB TRP A 21 22.708 -2.628 0.218 1.00 13.41 C ATOM 324 CG TRP A 21 22.774 -3.333 1.539 1.00 14.20 C ATOM 325 CD1 TRP A 21 23.614 -4.353 1.882 1.00 32.23 C ATOM 326 CD2 TRP A 21 21.966 -3.071 2.692 1.00 54.34 C ATOM 327 NE1 TRP A 21 23.377 -4.741 3.179 1.00 73.41 N ATOM 328 CE2 TRP A 21 22.371 -3.970 3.698 1.00 50.44 C ATOM 329 CE3 TRP A 21 20.941 -2.163 2.972 1.00 32.24 C ATOM 330 CZ2 TRP A 21 21.786 -3.986 4.961 1.00 55.13 C ATOM 331 CZ3 TRP A 21 20.361 -2.181 4.226 1.00 15.15 C ATOM 332 CH2 TRP A 21 20.784 -3.087 5.208 1.00 3.52 C ATOM 0 H TRP A 21 22.843 -1.936 -2.146 1.00 63.34 H new ATOM 0 HA TRP A 21 22.766 -4.467 -0.890 1.00 55.43 H new ATOM 0 HB2 TRP A 21 23.696 -2.241 -0.029 1.00 13.41 H new ATOM 0 HB3 TRP A 21 22.042 -1.770 0.305 1.00 13.41 H new ATOM 0 HD1 TRP A 21 24.356 -4.791 1.230 1.00 32.23 H new ATOM 0 HE1 TRP A 21 23.871 -5.483 3.675 1.00 73.41 H new ATOM 0 HE3 TRP A 21 20.609 -1.460 2.222 1.00 32.24 H new ATOM 0 HZ2 TRP A 21 22.111 -4.683 5.719 1.00 55.13 H new ATOM 0 HZ3 TRP A 21 19.568 -1.484 4.453 1.00 15.15 H new ATOM 0 HH2 TRP A 21 20.310 -3.076 6.178 1.00 3.52 H new ATOM 343 N ALA A 22 19.915 -2.778 -0.882 1.00 74.14 N ATOM 344 CA ALA A 22 18.471 -2.926 -0.750 1.00 34.15 C ATOM 345 C ALA A 22 17.945 -4.025 -1.667 1.00 54.30 C ATOM 346 O ALA A 22 16.941 -4.671 -1.365 1.00 40.53 O ATOM 347 CB ALA A 22 17.775 -1.607 -1.050 1.00 40.21 C ATOM 0 H ALA A 22 20.226 -1.825 -1.073 1.00 74.14 H new ATOM 0 HA ALA A 22 18.253 -3.213 0.279 1.00 34.15 H new ATOM 0 HB1 ALA A 22 16.697 -1.733 -0.947 1.00 40.21 H new ATOM 0 HB2 ALA A 22 18.120 -0.846 -0.350 1.00 40.21 H new ATOM 0 HB3 ALA A 22 18.009 -1.296 -2.068 1.00 40.21 H new ATOM 353 N TRP A 23 18.628 -4.231 -2.787 1.00 54.52 N ATOM 354 CA TRP A 23 18.228 -5.251 -3.749 1.00 72.33 C ATOM 355 C TRP A 23 18.760 -6.621 -3.342 1.00 51.15 C ATOM 356 O TRP A 23 18.148 -7.647 -3.637 1.00 33.14 O ATOM 357 CB TRP A 23 18.732 -4.889 -5.147 1.00 60.12 C ATOM 358 CG TRP A 23 17.798 -3.992 -5.902 1.00 31.23 C ATOM 359 CD1 TRP A 23 17.826 -2.627 -5.942 1.00 71.40 C ATOM 360 CD2 TRP A 23 16.697 -4.397 -6.722 1.00 71.44 C ATOM 361 NE1 TRP A 23 16.808 -2.160 -6.738 1.00 45.34 N ATOM 362 CE2 TRP A 23 16.102 -3.225 -7.230 1.00 21.54 C ATOM 363 CE3 TRP A 23 16.157 -5.636 -7.080 1.00 11.42 C ATOM 364 CZ2 TRP A 23 14.995 -3.258 -8.073 1.00 72.21 C ATOM 365 CZ3 TRP A 23 15.058 -5.666 -7.917 1.00 33.42 C ATOM 366 CH2 TRP A 23 14.487 -4.484 -8.407 1.00 33.24 C ATOM 0 H TRP A 23 19.461 -3.705 -3.051 1.00 54.52 H new ATOM 0 HA TRP A 23 17.139 -5.294 -3.763 1.00 72.33 H new ATOM 0 HB2 TRP A 23 19.703 -4.400 -5.060 1.00 60.12 H new ATOM 0 HB3 TRP A 23 18.886 -5.805 -5.718 1.00 60.12 H new ATOM 0 HD1 TRP A 23 18.542 -2.006 -5.424 1.00 71.40 H new ATOM 0 HE1 TRP A 23 16.610 -1.178 -6.931 1.00 45.34 H new ATOM 0 HE3 TRP A 23 16.591 -6.553 -6.709 1.00 11.42 H new ATOM 0 HZ2 TRP A 23 14.552 -2.348 -8.450 1.00 72.21 H new ATOM 0 HZ3 TRP A 23 14.632 -6.617 -8.199 1.00 33.42 H new ATOM 0 HH2 TRP A 23 13.629 -4.542 -9.061 1.00 33.24 H new ATOM 377 N ALA A 24 19.903 -6.630 -2.664 1.00 50.55 N ATOM 378 CA ALA A 24 20.516 -7.874 -2.216 1.00 14.44 C ATOM 379 C ALA A 24 19.814 -8.415 -0.975 1.00 13.34 C ATOM 380 O ALA A 24 19.807 -9.620 -0.730 1.00 23.22 O ATOM 381 CB ALA A 24 21.996 -7.662 -1.937 1.00 23.32 C ATOM 0 H ALA A 24 20.423 -5.789 -2.413 1.00 50.55 H new ATOM 0 HA ALA A 24 20.410 -8.611 -3.012 1.00 14.44 H new ATOM 0 HB1 ALA A 24 22.441 -8.599 -1.603 1.00 23.32 H new ATOM 0 HB2 ALA A 24 22.494 -7.328 -2.847 1.00 23.32 H new ATOM 0 HB3 ALA A 24 22.115 -6.907 -1.160 1.00 23.32 H new ATOM 387 N ASN A 25 19.224 -7.515 -0.194 1.00 41.22 N ATOM 388 CA ASN A 25 18.520 -7.903 1.023 1.00 43.52 C ATOM 389 C ASN A 25 17.018 -7.682 0.876 1.00 73.52 C ATOM 390 O ASN A 25 16.498 -6.620 1.218 1.00 31.35 O ATOM 391 CB ASN A 25 19.049 -7.107 2.218 1.00 20.01 C ATOM 392 CG ASN A 25 20.362 -7.656 2.743 1.00 53.01 C ATOM 393 OD1 ASN A 25 20.379 -8.543 3.597 1.00 44.15 O ATOM 394 ND2 ASN A 25 21.469 -7.129 2.233 1.00 20.32 N ATOM 0 H ASN A 25 19.220 -6.513 -0.382 1.00 41.22 H new ATOM 0 HA ASN A 25 18.698 -8.965 1.194 1.00 43.52 H new ATOM 0 HB2 ASN A 25 19.185 -6.066 1.926 1.00 20.01 H new ATOM 0 HB3 ASN A 25 18.307 -7.120 3.017 1.00 20.01 H new ATOM 0 HD21 ASN A 25 22.382 -7.458 2.547 1.00 20.32 H new ATOM 0 HD22 ASN A 25 21.406 -6.396 1.527 1.00 20.32 H new ATOM 401 N LYS A 26 16.324 -8.694 0.364 1.00 25.05 N ATOM 402 CA LYS A 26 14.881 -8.614 0.173 1.00 2.11 C ATOM 403 C LYS A 26 14.144 -9.386 1.263 1.00 62.34 C ATOM 404 O LYS A 26 13.728 -10.525 1.056 1.00 75.22 O ATOM 405 CB LYS A 26 14.497 -9.161 -1.203 1.00 63.25 C ATOM 406 CG LYS A 26 14.512 -8.111 -2.301 1.00 75.30 C ATOM 407 CD LYS A 26 14.101 -8.699 -3.641 1.00 31.44 C ATOM 408 CE LYS A 26 12.598 -8.608 -3.852 1.00 55.22 C ATOM 409 NZ LYS A 26 12.185 -9.187 -5.160 1.00 62.55 N ATOM 0 H LYS A 26 16.739 -9.580 0.074 1.00 25.05 H new ATOM 0 HA LYS A 26 14.589 -7.566 0.235 1.00 2.11 H new ATOM 0 HB2 LYS A 26 15.184 -9.964 -1.470 1.00 63.25 H new ATOM 0 HB3 LYS A 26 13.501 -9.600 -1.145 1.00 63.25 H new ATOM 0 HG2 LYS A 26 13.836 -7.298 -2.037 1.00 75.30 H new ATOM 0 HG3 LYS A 26 15.511 -7.682 -2.382 1.00 75.30 H new ATOM 0 HD2 LYS A 26 14.615 -8.171 -4.444 1.00 31.44 H new ATOM 0 HD3 LYS A 26 14.414 -9.742 -3.693 1.00 31.44 H new ATOM 0 HE2 LYS A 26 12.086 -9.132 -3.045 1.00 55.22 H new ATOM 0 HE3 LYS A 26 12.287 -7.565 -3.802 1.00 55.22 H new ATOM 0 HZ1 LYS A 26 11.154 -9.106 -5.266 1.00 62.55 H new ATOM 0 HZ2 LYS A 26 12.654 -8.671 -5.932 1.00 62.55 H new ATOM 0 HZ3 LYS A 26 12.459 -10.190 -5.198 1.00 62.55 H new ATOM 423 N GLY A 27 13.986 -8.758 2.424 1.00 53.34 N ATOM 424 CA GLY A 27 13.297 -9.401 3.527 1.00 25.04 C ATOM 425 C GLY A 27 13.505 -8.675 4.842 1.00 60.30 C ATOM 426 O GLY A 27 12.544 -8.346 5.537 1.00 34.52 O ATOM 0 H GLY A 27 14.323 -7.815 2.620 1.00 53.34 H new ATOM 0 HA2 GLY A 27 12.231 -9.449 3.307 1.00 25.04 H new ATOM 0 HA3 GLY A 27 13.650 -10.428 3.623 1.00 25.04 H new ATOM 430 N LYS A 28 14.764 -8.426 5.186 1.00 50.33 N ATOM 431 CA LYS A 28 15.096 -7.735 6.426 1.00 43.31 C ATOM 432 C LYS A 28 14.616 -6.287 6.388 1.00 63.32 C ATOM 433 O LYS A 28 14.040 -5.789 7.355 1.00 21.34 O ATOM 434 CB LYS A 28 16.607 -7.776 6.668 1.00 52.01 C ATOM 435 CG LYS A 28 17.203 -9.169 6.556 1.00 12.44 C ATOM 436 CD LYS A 28 16.799 -10.044 7.731 1.00 52.20 C ATOM 437 CE LYS A 28 17.774 -9.906 8.890 1.00 63.52 C ATOM 438 NZ LYS A 28 19.066 -10.593 8.612 1.00 61.22 N ATOM 0 H LYS A 28 15.572 -8.693 4.623 1.00 50.33 H new ATOM 0 HA LYS A 28 14.589 -8.246 7.244 1.00 43.31 H new ATOM 0 HB2 LYS A 28 17.100 -7.120 5.950 1.00 52.01 H new ATOM 0 HB3 LYS A 28 16.819 -7.378 7.660 1.00 52.01 H new ATOM 0 HG2 LYS A 28 16.874 -9.633 5.626 1.00 12.44 H new ATOM 0 HG3 LYS A 28 18.290 -9.098 6.510 1.00 12.44 H new ATOM 0 HD2 LYS A 28 15.797 -9.770 8.062 1.00 52.20 H new ATOM 0 HD3 LYS A 28 16.756 -11.086 7.412 1.00 52.20 H new ATOM 0 HE2 LYS A 28 17.959 -8.850 9.085 1.00 63.52 H new ATOM 0 HE3 LYS A 28 17.327 -10.324 9.792 1.00 63.52 H new ATOM 0 HZ1 LYS A 28 19.593 -10.714 9.500 1.00 61.22 H new ATOM 0 HZ2 LYS A 28 18.880 -11.525 8.190 1.00 61.22 H new ATOM 0 HZ3 LYS A 28 19.629 -10.020 7.951 1.00 61.22 H new ATOM 452 N ILE A 29 14.856 -5.619 5.265 1.00 1.40 N ATOM 453 CA ILE A 29 14.446 -4.230 5.101 1.00 14.32 C ATOM 454 C ILE A 29 12.928 -4.111 5.016 1.00 33.43 C ATOM 455 O ILE A 29 12.333 -3.192 5.581 1.00 31.41 O ATOM 456 CB ILE A 29 15.069 -3.603 3.840 1.00 64.30 C ATOM 457 CG1 ILE A 29 16.596 -3.694 3.900 1.00 35.52 C ATOM 458 CG2 ILE A 29 14.625 -2.156 3.692 1.00 2.35 C ATOM 459 CD1 ILE A 29 17.284 -3.113 2.685 1.00 30.31 C ATOM 0 H ILE A 29 15.332 -6.017 4.455 1.00 1.40 H new ATOM 0 HA ILE A 29 14.803 -3.691 5.979 1.00 14.32 H new ATOM 0 HB ILE A 29 14.724 -4.159 2.968 1.00 64.30 H new ATOM 0 HG12 ILE A 29 16.948 -3.173 4.791 1.00 35.52 H new ATOM 0 HG13 ILE A 29 16.886 -4.739 4.006 1.00 35.52 H new ATOM 0 HG21 ILE A 29 15.074 -1.727 2.796 1.00 2.35 H new ATOM 0 HG22 ILE A 29 13.539 -2.115 3.609 1.00 2.35 H new ATOM 0 HG23 ILE A 29 14.943 -1.587 4.565 1.00 2.35 H new ATOM 0 HD11 ILE A 29 18.364 -3.212 2.796 1.00 30.31 H new ATOM 0 HD12 ILE A 29 16.961 -3.649 1.793 1.00 30.31 H new ATOM 0 HD13 ILE A 29 17.024 -2.059 2.589 1.00 30.31 H new ATOM 471 N LEU A 30 12.306 -5.048 4.309 1.00 54.13 N ATOM 472 CA LEU A 30 10.855 -5.051 4.151 1.00 43.30 C ATOM 473 C LEU A 30 10.160 -5.046 5.509 1.00 70.14 C ATOM 474 O LEU A 30 9.027 -4.582 5.635 1.00 33.01 O ATOM 475 CB LEU A 30 10.413 -6.272 3.343 1.00 51.33 C ATOM 476 CG LEU A 30 10.380 -6.096 1.824 1.00 2.52 C ATOM 477 CD1 LEU A 30 9.249 -5.164 1.419 1.00 15.11 C ATOM 478 CD2 LEU A 30 11.715 -5.567 1.320 1.00 41.12 C ATOM 0 H LEU A 30 12.783 -5.815 3.836 1.00 54.13 H new ATOM 0 HA LEU A 30 10.570 -4.146 3.614 1.00 43.30 H new ATOM 0 HB2 LEU A 30 11.082 -7.100 3.578 1.00 51.33 H new ATOM 0 HB3 LEU A 30 9.417 -6.562 3.677 1.00 51.33 H new ATOM 0 HG LEU A 30 10.202 -7.070 1.368 1.00 2.52 H new ATOM 0 HD11 LEU A 30 9.241 -5.051 0.335 1.00 15.11 H new ATOM 0 HD12 LEU A 30 8.298 -5.583 1.747 1.00 15.11 H new ATOM 0 HD13 LEU A 30 9.396 -4.189 1.884 1.00 15.11 H new ATOM 0 HD21 LEU A 30 11.674 -5.448 0.237 1.00 41.12 H new ATOM 0 HD22 LEU A 30 11.923 -4.603 1.784 1.00 41.12 H new ATOM 0 HD23 LEU A 30 12.506 -6.271 1.578 1.00 41.12 H new ATOM 490 N ASP A 31 10.847 -5.563 6.521 1.00 20.30 N ATOM 491 CA ASP A 31 10.297 -5.616 7.871 1.00 50.04 C ATOM 492 C ASP A 31 10.290 -4.230 8.509 1.00 61.50 C ATOM 493 O ASP A 31 9.328 -3.848 9.174 1.00 14.12 O ATOM 494 CB ASP A 31 11.104 -6.586 8.736 1.00 54.34 C ATOM 495 CG ASP A 31 10.735 -8.034 8.480 1.00 14.20 C ATOM 496 OD1 ASP A 31 9.952 -8.289 7.541 1.00 21.32 O ATOM 497 OD2 ASP A 31 11.228 -8.911 9.219 1.00 34.54 O ATOM 0 H ASP A 31 11.786 -5.952 6.433 1.00 20.30 H new ATOM 0 HA ASP A 31 9.269 -5.971 7.805 1.00 50.04 H new ATOM 0 HB2 ASP A 31 12.167 -6.445 8.540 1.00 54.34 H new ATOM 0 HB3 ASP A 31 10.940 -6.353 9.788 1.00 54.34 H new ATOM 502 N TRP A 32 11.369 -3.485 8.303 1.00 43.32 N ATOM 503 CA TRP A 32 11.488 -2.142 8.859 1.00 12.35 C ATOM 504 C TRP A 32 10.274 -1.293 8.497 1.00 30.22 C ATOM 505 O TRP A 32 9.877 -0.405 9.252 1.00 5.44 O ATOM 506 CB TRP A 32 12.765 -1.469 8.354 1.00 1.21 C ATOM 507 CG TRP A 32 14.010 -1.997 9.000 1.00 42.00 C ATOM 508 CD1 TRP A 32 14.115 -2.557 10.241 1.00 5.53 C ATOM 509 CD2 TRP A 32 15.327 -2.013 8.438 1.00 53.14 C ATOM 510 NE1 TRP A 32 15.418 -2.919 10.484 1.00 23.35 N ATOM 511 CE2 TRP A 32 16.181 -2.597 9.393 1.00 31.32 C ATOM 512 CE3 TRP A 32 15.867 -1.592 7.219 1.00 32.43 C ATOM 513 CZ2 TRP A 32 17.544 -2.769 9.167 1.00 71.15 C ATOM 514 CZ3 TRP A 32 17.220 -1.763 6.996 1.00 32.40 C ATOM 515 CH2 TRP A 32 18.046 -2.348 7.965 1.00 32.21 C ATOM 0 H TRP A 32 12.174 -3.788 7.755 1.00 43.32 H new ATOM 0 HA TRP A 32 11.537 -2.229 9.944 1.00 12.35 H new ATOM 0 HB2 TRP A 32 12.838 -1.607 7.275 1.00 1.21 H new ATOM 0 HB3 TRP A 32 12.698 -0.396 8.534 1.00 1.21 H new ATOM 0 HD1 TRP A 32 13.295 -2.695 10.930 1.00 5.53 H new ATOM 0 HE1 TRP A 32 15.762 -3.357 11.339 1.00 23.35 H new ATOM 0 HE3 TRP A 32 15.238 -1.141 6.465 1.00 32.43 H new ATOM 0 HZ2 TRP A 32 18.182 -3.218 9.913 1.00 71.15 H new ATOM 0 HZ3 TRP A 32 17.648 -1.440 6.059 1.00 32.40 H new ATOM 0 HH2 TRP A 32 19.099 -2.469 7.760 1.00 32.21 H new ATOM 526 N LEU A 33 9.687 -1.572 7.338 1.00 23.04 N ATOM 527 CA LEU A 33 8.517 -0.834 6.876 1.00 1.22 C ATOM 528 C LEU A 33 7.366 -0.960 7.869 1.00 21.50 C ATOM 529 O LEU A 33 6.682 0.017 8.169 1.00 30.11 O ATOM 530 CB LEU A 33 8.079 -1.343 5.502 1.00 54.21 C ATOM 531 CG LEU A 33 9.088 -1.165 4.367 1.00 31.40 C ATOM 532 CD1 LEU A 33 8.489 -1.617 3.044 1.00 34.03 C ATOM 533 CD2 LEU A 33 9.544 0.284 4.281 1.00 62.32 C ATOM 0 H LEU A 33 10.002 -2.304 6.701 1.00 23.04 H new ATOM 0 HA LEU A 33 8.790 0.218 6.797 1.00 1.22 H new ATOM 0 HB2 LEU A 33 7.843 -2.404 5.588 1.00 54.21 H new ATOM 0 HB3 LEU A 33 7.157 -0.832 5.225 1.00 54.21 H new ATOM 0 HG LEU A 33 9.958 -1.787 4.579 1.00 31.40 H new ATOM 0 HD11 LEU A 33 9.222 -1.483 2.248 1.00 34.03 H new ATOM 0 HD12 LEU A 33 8.214 -2.670 3.110 1.00 34.03 H new ATOM 0 HD13 LEU A 33 7.602 -1.023 2.824 1.00 34.03 H new ATOM 0 HD21 LEU A 33 10.262 0.392 3.468 1.00 62.32 H new ATOM 0 HD22 LEU A 33 8.683 0.926 4.093 1.00 62.32 H new ATOM 0 HD23 LEU A 33 10.014 0.574 5.221 1.00 62.32 H new ATOM 545 N ASN A 34 7.160 -2.171 8.377 1.00 61.31 N ATOM 546 CA ASN A 34 6.093 -2.426 9.338 1.00 51.32 C ATOM 547 C ASN A 34 6.513 -2.002 10.742 1.00 30.21 C ATOM 548 O ASN A 34 5.677 -1.633 11.566 1.00 10.21 O ATOM 549 CB ASN A 34 5.715 -3.908 9.332 1.00 64.43 C ATOM 550 CG ASN A 34 5.287 -4.390 7.959 1.00 30.21 C ATOM 551 OD1 ASN A 34 4.283 -3.932 7.413 1.00 1.34 O ATOM 552 ND2 ASN A 34 6.048 -5.320 7.394 1.00 25.13 N ATOM 0 H ASN A 34 7.718 -2.991 8.139 1.00 61.31 H new ATOM 0 HA ASN A 34 5.225 -1.836 9.044 1.00 51.32 H new ATOM 0 HB2 ASN A 34 6.566 -4.498 9.673 1.00 64.43 H new ATOM 0 HB3 ASN A 34 4.905 -4.077 10.042 1.00 64.43 H new ATOM 0 HD21 ASN A 34 5.809 -5.683 6.471 1.00 25.13 H new ATOM 0 HD22 ASN A 34 6.871 -5.671 7.883 1.00 25.13 H new ATOM 559 N ALA A 35 7.814 -2.058 11.007 1.00 62.23 N ATOM 560 CA ALA A 35 8.346 -1.678 12.310 1.00 72.14 C ATOM 561 C ALA A 35 9.027 -0.315 12.248 1.00 22.32 C ATOM 562 O ALA A 35 10.053 -0.094 12.891 1.00 53.34 O ATOM 563 CB ALA A 35 9.319 -2.735 12.811 1.00 11.22 C ATOM 0 H ALA A 35 8.519 -2.363 10.336 1.00 62.23 H new ATOM 0 HA ALA A 35 7.513 -1.607 13.009 1.00 72.14 H new ATOM 0 HB1 ALA A 35 9.709 -2.438 13.785 1.00 11.22 H new ATOM 0 HB2 ALA A 35 8.803 -3.691 12.902 1.00 11.22 H new ATOM 0 HB3 ALA A 35 10.144 -2.834 12.105 1.00 11.22 H new ATOM 569 N GLY A 36 8.450 0.595 11.470 1.00 43.42 N ATOM 570 CA GLY A 36 9.017 1.925 11.338 1.00 13.04 C ATOM 571 C GLY A 36 8.023 2.926 10.784 1.00 11.41 C ATOM 572 O GLY A 36 7.838 4.004 11.350 1.00 74.45 O ATOM 0 H GLY A 36 7.600 0.436 10.929 1.00 43.42 H new ATOM 0 HA2 GLY A 36 9.367 2.266 12.312 1.00 13.04 H new ATOM 0 HA3 GLY A 36 9.888 1.882 10.684 1.00 13.04 H new ATOM 576 N GLN A 37 7.384 2.571 9.674 1.00 12.12 N ATOM 577 CA GLN A 37 6.406 3.449 9.042 1.00 35.44 C ATOM 578 C GLN A 37 7.005 4.824 8.768 1.00 61.23 C ATOM 579 O GLN A 37 6.333 5.845 8.913 1.00 64.44 O ATOM 580 CB GLN A 37 5.166 3.587 9.928 1.00 2.23 C ATOM 581 CG GLN A 37 4.267 2.361 9.913 1.00 3.41 C ATOM 582 CD GLN A 37 2.891 2.640 10.483 1.00 15.21 C ATOM 583 OE1 GLN A 37 1.977 3.043 9.762 1.00 63.01 O ATOM 584 NE2 GLN A 37 2.734 2.427 11.784 1.00 32.33 N ATOM 0 H GLN A 37 7.526 1.682 9.194 1.00 12.12 H new ATOM 0 HA GLN A 37 6.117 3.003 8.090 1.00 35.44 H new ATOM 0 HB2 GLN A 37 5.482 3.783 10.953 1.00 2.23 H new ATOM 0 HB3 GLN A 37 4.591 4.453 9.601 1.00 2.23 H new ATOM 0 HG2 GLN A 37 4.166 2.002 8.889 1.00 3.41 H new ATOM 0 HG3 GLN A 37 4.738 1.562 10.486 1.00 3.41 H new ATOM 0 HE21 GLN A 37 3.518 2.093 12.344 1.00 32.33 H new ATOM 0 HE22 GLN A 37 1.829 2.598 12.223 1.00 32.33 H new ATOM 593 N ALA A 38 8.273 4.842 8.371 1.00 43.31 N ATOM 594 CA ALA A 38 8.963 6.092 8.074 1.00 32.13 C ATOM 595 C ALA A 38 10.117 5.865 7.104 1.00 51.22 C ATOM 596 O ALA A 38 10.574 4.736 6.921 1.00 13.41 O ATOM 597 CB ALA A 38 9.468 6.733 9.358 1.00 4.21 C ATOM 0 H ALA A 38 8.844 4.006 8.248 1.00 43.31 H new ATOM 0 HA ALA A 38 8.252 6.767 7.599 1.00 32.13 H new ATOM 0 HB1 ALA A 38 9.981 7.665 9.122 1.00 4.21 H new ATOM 0 HB2 ALA A 38 8.625 6.940 10.017 1.00 4.21 H new ATOM 0 HB3 ALA A 38 10.160 6.054 9.856 1.00 4.21 H new ATOM 603 N ILE A 39 10.583 6.944 6.484 1.00 41.01 N ATOM 604 CA ILE A 39 11.684 6.862 5.532 1.00 22.34 C ATOM 605 C ILE A 39 12.998 7.295 6.173 1.00 2.34 C ATOM 606 O ILE A 39 13.993 6.572 6.124 1.00 44.24 O ATOM 607 CB ILE A 39 11.421 7.732 4.290 1.00 55.14 C ATOM 608 CG1 ILE A 39 10.088 7.347 3.643 1.00 22.35 C ATOM 609 CG2 ILE A 39 12.560 7.590 3.292 1.00 61.33 C ATOM 610 CD1 ILE A 39 8.904 8.102 4.205 1.00 73.33 C ATOM 0 H ILE A 39 10.215 7.885 6.624 1.00 41.01 H new ATOM 0 HA ILE A 39 11.758 5.819 5.225 1.00 22.34 H new ATOM 0 HB ILE A 39 11.365 8.775 4.601 1.00 55.14 H new ATOM 0 HG12 ILE A 39 10.148 7.528 2.570 1.00 22.35 H new ATOM 0 HG13 ILE A 39 9.924 6.278 3.777 1.00 22.35 H new ATOM 0 HG21 ILE A 39 12.359 8.211 2.419 1.00 61.33 H new ATOM 0 HG22 ILE A 39 13.493 7.908 3.757 1.00 61.33 H new ATOM 0 HG23 ILE A 39 12.646 6.548 2.983 1.00 61.33 H new ATOM 0 HD11 ILE A 39 7.994 7.779 3.700 1.00 73.33 H new ATOM 0 HD12 ILE A 39 8.818 7.901 5.273 1.00 73.33 H new ATOM 0 HD13 ILE A 39 9.046 9.171 4.047 1.00 73.33 H new ATOM 622 N ASP A 40 12.993 8.479 6.776 1.00 25.15 N ATOM 623 CA ASP A 40 14.184 9.008 7.431 1.00 44.43 C ATOM 624 C ASP A 40 14.707 8.033 8.480 1.00 21.44 C ATOM 625 O ASP A 40 15.897 8.025 8.797 1.00 14.33 O ATOM 626 CB ASP A 40 13.878 10.359 8.080 1.00 51.04 C ATOM 627 CG ASP A 40 13.798 11.483 7.066 1.00 53.51 C ATOM 628 OD1 ASP A 40 14.834 11.797 6.444 1.00 24.55 O ATOM 629 OD2 ASP A 40 12.698 12.051 6.895 1.00 43.04 O ATOM 0 H ASP A 40 12.178 9.090 6.825 1.00 25.15 H new ATOM 0 HA ASP A 40 14.955 9.144 6.672 1.00 44.43 H new ATOM 0 HB2 ASP A 40 12.934 10.294 8.621 1.00 51.04 H new ATOM 0 HB3 ASP A 40 14.650 10.590 8.814 1.00 51.04 H new ATOM 634 N TRP A 41 13.811 7.212 9.016 1.00 14.42 N ATOM 635 CA TRP A 41 14.182 6.233 10.031 1.00 15.15 C ATOM 636 C TRP A 41 14.880 5.033 9.401 1.00 12.31 C ATOM 637 O TRP A 41 15.666 4.347 10.054 1.00 62.23 O ATOM 638 CB TRP A 41 12.943 5.772 10.801 1.00 72.40 C ATOM 639 CG TRP A 41 13.259 4.839 11.931 1.00 13.21 C ATOM 640 CD1 TRP A 41 13.485 5.178 13.234 1.00 2.25 C ATOM 641 CD2 TRP A 41 13.385 3.415 11.857 1.00 31.11 C ATOM 642 NE1 TRP A 41 13.745 4.050 13.975 1.00 14.43 N ATOM 643 CE2 TRP A 41 13.688 2.956 13.154 1.00 61.31 C ATOM 644 CE3 TRP A 41 13.269 2.483 10.823 1.00 63.34 C ATOM 645 CZ2 TRP A 41 13.878 1.606 13.440 1.00 52.40 C ATOM 646 CZ3 TRP A 41 13.458 1.144 11.108 1.00 21.11 C ATOM 647 CH2 TRP A 41 13.759 0.716 12.408 1.00 72.30 C ATOM 0 H TRP A 41 12.822 7.205 8.765 1.00 14.42 H new ATOM 0 HA TRP A 41 14.875 6.710 10.724 1.00 15.15 H new ATOM 0 HB2 TRP A 41 12.423 6.645 11.195 1.00 72.40 H new ATOM 0 HB3 TRP A 41 12.259 5.278 10.112 1.00 72.40 H new ATOM 0 HD1 TRP A 41 13.463 6.184 13.625 1.00 2.25 H new ATOM 0 HE1 TRP A 41 13.948 4.031 14.975 1.00 14.43 H new ATOM 0 HE3 TRP A 41 13.036 2.803 9.818 1.00 63.34 H new ATOM 0 HZ2 TRP A 41 14.111 1.274 14.441 1.00 52.40 H new ATOM 0 HZ3 TRP A 41 13.372 0.415 10.316 1.00 21.11 H new ATOM 0 HH2 TRP A 41 13.900 -0.338 12.599 1.00 72.30 H new ATOM 658 N VAL A 42 14.588 4.786 8.128 1.00 30.51 N ATOM 659 CA VAL A 42 15.189 3.669 7.409 1.00 24.32 C ATOM 660 C VAL A 42 16.478 4.093 6.713 1.00 14.11 C ATOM 661 O VAL A 42 17.405 3.298 6.562 1.00 43.03 O ATOM 662 CB VAL A 42 14.220 3.088 6.362 1.00 24.03 C ATOM 663 CG1 VAL A 42 14.877 1.945 5.603 1.00 51.33 C ATOM 664 CG2 VAL A 42 12.932 2.627 7.027 1.00 24.53 C ATOM 0 H VAL A 42 13.939 5.344 7.573 1.00 30.51 H new ATOM 0 HA VAL A 42 15.415 2.901 8.149 1.00 24.32 H new ATOM 0 HB VAL A 42 13.972 3.872 5.647 1.00 24.03 H new ATOM 0 HG11 VAL A 42 14.178 1.547 4.868 1.00 51.33 H new ATOM 0 HG12 VAL A 42 15.769 2.311 5.094 1.00 51.33 H new ATOM 0 HG13 VAL A 42 15.156 1.157 6.302 1.00 51.33 H new ATOM 0 HG21 VAL A 42 12.259 2.219 6.273 1.00 24.53 H new ATOM 0 HG22 VAL A 42 13.159 1.858 7.765 1.00 24.53 H new ATOM 0 HG23 VAL A 42 12.454 3.473 7.520 1.00 24.53 H new ATOM 674 N VAL A 43 16.529 5.353 6.291 1.00 34.41 N ATOM 675 CA VAL A 43 17.704 5.884 5.612 1.00 40.31 C ATOM 676 C VAL A 43 18.905 5.936 6.550 1.00 34.41 C ATOM 677 O VAL A 43 19.969 5.399 6.243 1.00 50.22 O ATOM 678 CB VAL A 43 17.440 7.296 5.056 1.00 42.31 C ATOM 679 CG1 VAL A 43 18.601 7.753 4.186 1.00 42.40 C ATOM 680 CG2 VAL A 43 16.135 7.326 4.276 1.00 73.24 C ATOM 0 H VAL A 43 15.770 6.024 6.408 1.00 34.41 H new ATOM 0 HA VAL A 43 17.923 5.210 4.784 1.00 40.31 H new ATOM 0 HB VAL A 43 17.351 7.987 5.894 1.00 42.31 H new ATOM 0 HG11 VAL A 43 18.397 8.752 3.802 1.00 42.40 H new ATOM 0 HG12 VAL A 43 19.515 7.772 4.780 1.00 42.40 H new ATOM 0 HG13 VAL A 43 18.725 7.062 3.352 1.00 42.40 H new ATOM 0 HG21 VAL A 43 15.965 8.331 3.891 1.00 73.24 H new ATOM 0 HG22 VAL A 43 16.192 6.623 3.445 1.00 73.24 H new ATOM 0 HG23 VAL A 43 15.312 7.045 4.933 1.00 73.24 H new ATOM 690 N SER A 44 18.726 6.584 7.696 1.00 14.44 N ATOM 691 CA SER A 44 19.795 6.709 8.679 1.00 24.14 C ATOM 692 C SER A 44 20.277 5.335 9.135 1.00 22.10 C ATOM 693 O SER A 44 21.415 5.178 9.577 1.00 25.22 O ATOM 694 CB SER A 44 19.317 7.520 9.885 1.00 30.12 C ATOM 695 OG SER A 44 20.409 7.934 10.687 1.00 45.41 O ATOM 0 H SER A 44 17.850 7.031 7.967 1.00 14.44 H new ATOM 0 HA SER A 44 20.628 7.230 8.208 1.00 24.14 H new ATOM 0 HB2 SER A 44 18.762 8.393 9.543 1.00 30.12 H new ATOM 0 HB3 SER A 44 18.631 6.919 10.482 1.00 30.12 H new ATOM 0 HG SER A 44 20.077 8.452 11.450 1.00 45.41 H new ATOM 701 N LYS A 45 19.402 4.341 9.024 1.00 50.31 N ATOM 702 CA LYS A 45 19.736 2.979 9.422 1.00 14.04 C ATOM 703 C LYS A 45 20.754 2.366 8.466 1.00 13.21 C ATOM 704 O LYS A 45 21.358 1.336 8.765 1.00 20.12 O ATOM 705 CB LYS A 45 18.474 2.114 9.463 1.00 13.25 C ATOM 706 CG LYS A 45 18.608 0.884 10.344 1.00 70.34 C ATOM 707 CD LYS A 45 18.228 1.184 11.784 1.00 72.02 C ATOM 708 CE LYS A 45 17.971 -0.092 12.570 1.00 21.42 C ATOM 709 NZ LYS A 45 19.174 -0.970 12.612 1.00 54.33 N ATOM 0 H LYS A 45 18.455 4.454 8.661 1.00 50.31 H new ATOM 0 HA LYS A 45 20.177 3.016 10.418 1.00 14.04 H new ATOM 0 HB2 LYS A 45 17.641 2.718 9.822 1.00 13.25 H new ATOM 0 HB3 LYS A 45 18.226 1.799 8.449 1.00 13.25 H new ATOM 0 HG2 LYS A 45 17.972 0.088 9.957 1.00 70.34 H new ATOM 0 HG3 LYS A 45 19.634 0.519 10.306 1.00 70.34 H new ATOM 0 HD2 LYS A 45 19.027 1.752 12.261 1.00 72.02 H new ATOM 0 HD3 LYS A 45 17.336 1.810 11.803 1.00 72.02 H new ATOM 0 HE2 LYS A 45 17.671 0.162 13.587 1.00 21.42 H new ATOM 0 HE3 LYS A 45 17.141 -0.635 12.119 1.00 21.42 H new ATOM 0 HZ1 LYS A 45 19.209 -1.468 13.524 1.00 54.33 H new ATOM 0 HZ2 LYS A 45 19.124 -1.665 11.840 1.00 54.33 H new ATOM 0 HZ3 LYS A 45 20.031 -0.391 12.501 1.00 54.33 H new ATOM 723 N ILE A 46 20.939 3.007 7.317 1.00 63.21 N ATOM 724 CA ILE A 46 21.886 2.525 6.319 1.00 43.41 C ATOM 725 C ILE A 46 23.281 3.092 6.566 1.00 75.52 C ATOM 726 O ILE A 46 24.283 2.502 6.162 1.00 50.04 O ATOM 727 CB ILE A 46 21.439 2.897 4.893 1.00 72.22 C ATOM 728 CG1 ILE A 46 19.967 2.533 4.685 1.00 23.44 C ATOM 729 CG2 ILE A 46 22.314 2.196 3.864 1.00 54.41 C ATOM 730 CD1 ILE A 46 19.668 1.069 4.921 1.00 22.41 C ATOM 0 H ILE A 46 20.446 3.861 7.054 1.00 63.21 H new ATOM 0 HA ILE A 46 21.916 1.439 6.410 1.00 43.41 H new ATOM 0 HB ILE A 46 21.550 3.974 4.763 1.00 72.22 H new ATOM 0 HG12 ILE A 46 19.354 3.134 5.357 1.00 23.44 H new ATOM 0 HG13 ILE A 46 19.676 2.796 3.668 1.00 23.44 H new ATOM 0 HG21 ILE A 46 21.986 2.469 2.861 1.00 54.41 H new ATOM 0 HG22 ILE A 46 23.352 2.500 4.001 1.00 54.41 H new ATOM 0 HG23 ILE A 46 22.232 1.117 3.992 1.00 54.41 H new ATOM 0 HD11 ILE A 46 18.607 0.883 4.756 1.00 22.41 H new ATOM 0 HD12 ILE A 46 20.254 0.462 4.231 1.00 22.41 H new ATOM 0 HD13 ILE A 46 19.927 0.805 5.946 1.00 22.41 H new ATOM 742 N LYS A 47 23.337 4.239 7.234 1.00 24.41 N ATOM 743 CA LYS A 47 24.608 4.885 7.539 1.00 24.31 C ATOM 744 C LYS A 47 25.467 4.000 8.437 1.00 30.21 C ATOM 745 O LYS A 47 26.690 4.131 8.465 1.00 63.42 O ATOM 746 CB LYS A 47 24.368 6.236 8.216 1.00 34.24 C ATOM 747 CG LYS A 47 23.346 7.102 7.500 1.00 60.21 C ATOM 748 CD LYS A 47 23.738 7.344 6.052 1.00 73.11 C ATOM 749 CE LYS A 47 23.350 8.742 5.596 1.00 54.11 C ATOM 750 NZ LYS A 47 24.337 9.764 6.040 1.00 43.44 N ATOM 0 H LYS A 47 22.517 4.741 7.575 1.00 24.41 H new ATOM 0 HA LYS A 47 25.139 5.045 6.601 1.00 24.31 H new ATOM 0 HB2 LYS A 47 24.034 6.066 9.240 1.00 34.24 H new ATOM 0 HB3 LYS A 47 25.313 6.777 8.274 1.00 34.24 H new ATOM 0 HG2 LYS A 47 22.369 6.620 7.538 1.00 60.21 H new ATOM 0 HG3 LYS A 47 23.251 8.057 8.017 1.00 60.21 H new ATOM 0 HD2 LYS A 47 24.813 7.208 5.937 1.00 73.11 H new ATOM 0 HD3 LYS A 47 23.254 6.605 5.414 1.00 73.11 H new ATOM 0 HE2 LYS A 47 23.272 8.761 4.509 1.00 54.11 H new ATOM 0 HE3 LYS A 47 22.365 8.993 5.991 1.00 54.11 H new ATOM 0 HZ1 LYS A 47 23.845 10.519 6.559 1.00 43.44 H new ATOM 0 HZ2 LYS A 47 25.042 9.319 6.662 1.00 43.44 H new ATOM 0 HZ3 LYS A 47 24.815 10.169 5.210 1.00 43.44 H new ATOM 764 N GLN A 48 24.818 3.099 9.168 1.00 13.40 N ATOM 765 CA GLN A 48 25.523 2.193 10.066 1.00 22.20 C ATOM 766 C GLN A 48 25.902 0.902 9.348 1.00 24.45 C ATOM 767 O GLN A 48 26.903 0.266 9.682 1.00 71.21 O ATOM 768 CB GLN A 48 24.659 1.876 11.288 1.00 51.42 C ATOM 769 CG GLN A 48 23.277 1.350 10.936 1.00 51.24 C ATOM 770 CD GLN A 48 22.492 0.909 12.155 1.00 22.42 C ATOM 771 OE1 GLN A 48 22.278 -0.285 12.371 1.00 14.51 O ATOM 772 NE2 GLN A 48 22.059 1.871 12.961 1.00 0.01 N ATOM 0 H GLN A 48 23.805 2.977 9.156 1.00 13.40 H new ATOM 0 HA GLN A 48 26.437 2.687 10.395 1.00 22.20 H new ATOM 0 HB2 GLN A 48 25.173 1.139 11.905 1.00 51.42 H new ATOM 0 HB3 GLN A 48 24.553 2.778 11.891 1.00 51.42 H new ATOM 0 HG2 GLN A 48 22.720 2.126 10.411 1.00 51.24 H new ATOM 0 HG3 GLN A 48 23.377 0.509 10.249 1.00 51.24 H new ATOM 0 HE21 GLN A 48 22.259 2.847 12.743 1.00 0.01 H new ATOM 0 HE22 GLN A 48 21.526 1.634 13.798 1.00 0.01 H new ATOM 781 N ILE A 49 25.097 0.520 8.363 1.00 61.11 N ATOM 782 CA ILE A 49 25.349 -0.695 7.598 1.00 23.23 C ATOM 783 C ILE A 49 26.425 -0.467 6.542 1.00 4.23 C ATOM 784 O ILE A 49 27.547 -0.962 6.665 1.00 14.24 O ATOM 785 CB ILE A 49 24.069 -1.202 6.909 1.00 71.41 C ATOM 786 CG1 ILE A 49 22.960 -1.420 7.941 1.00 62.44 C ATOM 787 CG2 ILE A 49 24.351 -2.489 6.147 1.00 5.32 C ATOM 788 CD1 ILE A 49 23.335 -2.398 9.033 1.00 54.14 C ATOM 0 H ILE A 49 24.264 1.034 8.076 1.00 61.11 H new ATOM 0 HA ILE A 49 25.693 -1.448 8.307 1.00 23.23 H new ATOM 0 HB ILE A 49 23.734 -0.447 6.197 1.00 71.41 H new ATOM 0 HG12 ILE A 49 22.703 -0.463 8.394 1.00 62.44 H new ATOM 0 HG13 ILE A 49 22.067 -1.781 7.432 1.00 62.44 H new ATOM 0 HG21 ILE A 49 23.436 -2.835 5.666 1.00 5.32 H new ATOM 0 HG22 ILE A 49 25.112 -2.304 5.389 1.00 5.32 H new ATOM 0 HG23 ILE A 49 24.707 -3.252 6.840 1.00 5.32 H new ATOM 0 HD11 ILE A 49 22.502 -2.504 9.728 1.00 54.14 H new ATOM 0 HD12 ILE A 49 23.563 -3.368 8.590 1.00 54.14 H new ATOM 0 HD13 ILE A 49 24.210 -2.028 9.568 1.00 54.14 H new ATOM 800 N LEU A 50 26.078 0.287 5.505 1.00 1.23 N ATOM 801 CA LEU A 50 27.015 0.584 4.427 1.00 21.21 C ATOM 802 C LEU A 50 28.159 1.461 4.926 1.00 63.51 C ATOM 803 O LEU A 50 29.255 1.445 4.367 1.00 3.55 O ATOM 804 CB LEU A 50 26.291 1.279 3.273 1.00 61.55 C ATOM 805 CG LEU A 50 25.059 0.559 2.723 1.00 14.22 C ATOM 806 CD1 LEU A 50 24.511 1.291 1.508 1.00 13.21 C ATOM 807 CD2 LEU A 50 25.395 -0.883 2.373 1.00 50.14 C ATOM 0 H LEU A 50 25.155 0.704 5.388 1.00 1.23 H new ATOM 0 HA LEU A 50 27.432 -0.358 4.072 1.00 21.21 H new ATOM 0 HB2 LEU A 50 25.988 2.272 3.606 1.00 61.55 H new ATOM 0 HB3 LEU A 50 27.000 1.418 2.457 1.00 61.55 H new ATOM 0 HG LEU A 50 24.290 0.554 3.496 1.00 14.22 H new ATOM 0 HD11 LEU A 50 23.635 0.764 1.130 1.00 13.21 H new ATOM 0 HD12 LEU A 50 24.231 2.306 1.790 1.00 13.21 H new ATOM 0 HD13 LEU A 50 25.274 1.329 0.731 1.00 13.21 H new ATOM 0 HD21 LEU A 50 24.506 -1.379 1.983 1.00 50.14 H new ATOM 0 HD22 LEU A 50 26.181 -0.900 1.618 1.00 50.14 H new ATOM 0 HD23 LEU A 50 25.739 -1.404 3.267 1.00 50.14 H new ATOM 819 N GLY A 51 27.897 2.223 5.983 1.00 15.01 N ATOM 820 CA GLY A 51 28.915 3.094 6.541 1.00 75.00 C ATOM 821 C GLY A 51 29.070 4.381 5.756 1.00 43.04 C ATOM 822 O GLY A 51 30.089 5.064 5.866 1.00 63.53 O ATOM 0 H GLY A 51 26.998 2.253 6.463 1.00 15.01 H new ATOM 0 HA2 GLY A 51 28.660 3.331 7.574 1.00 75.00 H new ATOM 0 HA3 GLY A 51 29.869 2.567 6.561 1.00 75.00 H new ATOM 826 N ILE A 52 28.059 4.713 4.960 1.00 63.43 N ATOM 827 CA ILE A 52 28.089 5.926 4.153 1.00 64.05 C ATOM 828 C ILE A 52 27.980 7.171 5.027 1.00 74.43 C ATOM 829 O ILE A 52 27.217 7.199 5.993 1.00 5.13 O ATOM 830 CB ILE A 52 26.952 5.940 3.114 1.00 30.32 C ATOM 831 CG1 ILE A 52 27.113 7.129 2.165 1.00 32.11 C ATOM 832 CG2 ILE A 52 25.600 5.990 3.810 1.00 20.42 C ATOM 833 CD1 ILE A 52 26.728 6.818 0.736 1.00 71.43 C ATOM 0 H ILE A 52 27.209 4.159 4.857 1.00 63.43 H new ATOM 0 HA ILE A 52 29.046 5.934 3.632 1.00 64.05 H new ATOM 0 HB ILE A 52 27.004 5.022 2.528 1.00 30.32 H new ATOM 0 HG12 ILE A 52 26.502 7.956 2.525 1.00 32.11 H new ATOM 0 HG13 ILE A 52 28.150 7.465 2.189 1.00 32.11 H new ATOM 0 HG21 ILE A 52 24.806 5.999 3.063 1.00 20.42 H new ATOM 0 HG22 ILE A 52 25.487 5.114 4.449 1.00 20.42 H new ATOM 0 HG23 ILE A 52 25.537 6.893 4.418 1.00 20.42 H new ATOM 0 HD11 ILE A 52 26.867 7.706 0.120 1.00 71.43 H new ATOM 0 HD12 ILE A 52 27.356 6.012 0.357 1.00 71.43 H new ATOM 0 HD13 ILE A 52 25.683 6.511 0.699 1.00 71.43 H new ATOM 845 N LYS A 53 28.745 8.200 4.680 1.00 71.23 N ATOM 846 CA LYS A 53 28.733 9.450 5.430 1.00 53.12 C ATOM 847 C LYS A 53 27.309 9.970 5.598 1.00 54.14 C ATOM 848 O LYS A 53 27.036 10.791 6.474 1.00 23.32 O ATOM 849 CB LYS A 53 29.591 10.502 4.722 1.00 32.55 C ATOM 850 CG LYS A 53 29.794 11.768 5.536 1.00 54.35 C ATOM 851 CD LYS A 53 30.676 12.765 4.804 1.00 42.44 C ATOM 852 CE LYS A 53 31.203 13.839 5.744 1.00 71.22 C ATOM 853 NZ LYS A 53 30.132 14.786 6.160 1.00 34.44 N ATOM 0 H LYS A 53 29.382 8.193 3.883 1.00 71.23 H new ATOM 0 HA LYS A 53 29.149 9.255 6.418 1.00 53.12 H new ATOM 0 HB2 LYS A 53 30.564 10.069 4.490 1.00 32.55 H new ATOM 0 HB3 LYS A 53 29.123 10.762 3.772 1.00 32.55 H new ATOM 0 HG2 LYS A 53 28.827 12.224 5.749 1.00 54.35 H new ATOM 0 HG3 LYS A 53 30.246 11.516 6.495 1.00 54.35 H new ATOM 0 HD2 LYS A 53 31.513 12.241 4.342 1.00 42.44 H new ATOM 0 HD3 LYS A 53 30.109 13.231 3.999 1.00 42.44 H new ATOM 0 HE2 LYS A 53 31.635 13.368 6.627 1.00 71.22 H new ATOM 0 HE3 LYS A 53 32.005 14.390 5.252 1.00 71.22 H new ATOM 0 HZ1 LYS A 53 30.531 15.502 6.800 1.00 34.44 H new ATOM 0 HZ2 LYS A 53 29.737 15.254 5.320 1.00 34.44 H new ATOM 0 HZ3 LYS A 53 29.379 14.264 6.652 1.00 34.44 H new TER 867 LYS A 53