USER MOD reduce.3.24.130724 H: found=0, std=0, add=627, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 GLN :FLIP amide:sc= -0.424 F(o=-1.3!,f=-0.62) USER MOD Set 1.2: A 88 HIS :FLIP no HE2:sc= -0.2 F(o=-1.4,f=-0.62) USER MOD Set 2.1: A 21 GLN : amide:sc= -2.14! C(o=-2.4!,f=-7!) USER MOD Set 2.2: A 95 HIS : no HE2:sc= -0.272 K(o=-2.4,f=-5.1!) USER MOD Set 3.1: A 17 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 20 GLN : amide:sc= -2.19! C(o=-2.2!,f=-4.9!) USER MOD Single : A 7 THR OG1 : rot -34:sc= 0.754 USER MOD Single : A 14 ASN : amide:sc= -0.441 X(o=-0.44,f=-0.91) USER MOD Single : A 19 GLN : amide:sc= -0.796 K(o=-0.8,f=-4.6!) USER MOD Single : A 23 GLN : amide:sc= -0.859 X(o=-0.86,f=-1.2) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 87:sc= 0.355 USER MOD Single : A 33 THR OG1 : rot 71:sc= 0.452 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -37:sc= 0.147 USER MOD Single : A 46 SER OG : rot 180:sc= -0.455 USER MOD Single : A 49 THR OG1 : rot 180:sc= -2.35! USER MOD Single : A 52 LYS NZ :NH3+ 142:sc= -0.979 (180deg=-3.22!) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 173:sc= -0.266 USER MOD Single : A 66 ASN : amide:sc= 0.214 K(o=0.21,f=-3.7!) USER MOD Single : A 67 THR OG1 : rot 72:sc= 0.637 USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 71 ASN : amide:sc= -6.35! C(o=-6.3!,f=-12!) USER MOD Single : A 72 THR OG1 : rot -77:sc= -0.742! USER MOD Single : A 84 HIS : no HD1:sc= -1.23 K(o=-1.2,f=-1.9) USER MOD Single : A 86 THR OG1 : rot 180:sc= 0.726 USER MOD Single : A 91 THR OG1 : rot 82:sc= 1.21 USER MOD Single : A 92 GLN : amide:sc= -0.877 K(o=-0.88,f=-5.1!) USER MOD Single : A 93 HIS :FLIP no HD1:sc= -0.613 F(o=-1.3,f=-0.61) USER MOD Single : A 96 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ALA A 5 10.023 -5.318 -7.945 1.00 0.62 N ATOM 42 CA ALA A 5 9.670 -3.928 -7.717 1.00 0.56 C ATOM 43 C ALA A 5 9.955 -3.540 -6.274 1.00 0.49 C ATOM 44 O ALA A 5 9.730 -2.407 -5.871 1.00 0.45 O ATOM 45 CB ALA A 5 8.214 -3.679 -8.071 1.00 0.59 C ATOM 0 HA ALA A 5 10.283 -3.303 -8.366 1.00 0.56 H new ATOM 0 HB1 ALA A 5 7.970 -2.632 -7.893 1.00 0.59 H new ATOM 0 HB2 ALA A 5 8.049 -3.916 -9.122 1.00 0.59 H new ATOM 0 HB3 ALA A 5 7.576 -4.310 -7.452 1.00 0.59 H new ATOM 51 N ALA A 6 10.492 -4.483 -5.508 1.00 0.50 N ATOM 52 CA ALA A 6 10.884 -4.222 -4.130 1.00 0.46 C ATOM 53 C ALA A 6 12.226 -3.526 -4.104 1.00 0.48 C ATOM 54 O ALA A 6 12.564 -2.821 -3.155 1.00 0.56 O ATOM 55 CB ALA A 6 10.942 -5.520 -3.347 1.00 0.51 C ATOM 0 H ALA A 6 10.666 -5.438 -5.821 1.00 0.50 H new ATOM 0 HA ALA A 6 10.143 -3.573 -3.664 1.00 0.46 H new ATOM 0 HB1 ALA A 6 11.236 -5.312 -2.318 1.00 0.51 H new ATOM 0 HB2 ALA A 6 9.960 -5.994 -3.355 1.00 0.51 H new ATOM 0 HB3 ALA A 6 11.671 -6.189 -3.805 1.00 0.51 H new ATOM 61 N THR A 7 12.967 -3.697 -5.179 1.00 0.52 N ATOM 62 CA THR A 7 14.248 -3.050 -5.312 1.00 0.52 C ATOM 63 C THR A 7 14.087 -1.830 -6.203 1.00 0.50 C ATOM 64 O THR A 7 15.048 -1.113 -6.486 1.00 0.51 O ATOM 65 CB THR A 7 15.337 -4.006 -5.849 1.00 0.61 C ATOM 66 OG1 THR A 7 16.588 -3.320 -5.989 1.00 0.64 O ATOM 67 CG2 THR A 7 14.939 -4.614 -7.180 1.00 0.69 C ATOM 0 H THR A 7 12.701 -4.280 -5.972 1.00 0.52 H new ATOM 0 HA THR A 7 14.588 -2.740 -4.324 1.00 0.52 H new ATOM 0 HB THR A 7 15.446 -4.811 -5.123 1.00 0.61 H new ATOM 0 HG1 THR A 7 16.423 -2.389 -6.246 1.00 0.64 H new ATOM 0 HG21 THR A 7 15.729 -5.280 -7.526 1.00 0.69 H new ATOM 0 HG22 THR A 7 14.014 -5.179 -7.060 1.00 0.69 H new ATOM 0 HG23 THR A 7 14.787 -3.820 -7.912 1.00 0.69 H new ATOM 75 N ASP A 8 12.846 -1.588 -6.627 1.00 0.49 N ATOM 76 CA ASP A 8 12.493 -0.366 -7.328 1.00 0.48 C ATOM 77 C ASP A 8 11.772 0.544 -6.374 1.00 0.40 C ATOM 78 O ASP A 8 11.898 1.761 -6.425 1.00 0.40 O ATOM 79 CB ASP A 8 11.556 -0.630 -8.491 1.00 0.54 C ATOM 80 CG ASP A 8 12.213 -0.434 -9.842 1.00 0.64 C ATOM 81 OD1 ASP A 8 12.699 -1.428 -10.416 1.00 0.75 O ATOM 82 OD2 ASP A 8 12.249 0.712 -10.335 1.00 0.73 O ATOM 0 H ASP A 8 12.067 -2.232 -6.493 1.00 0.49 H new ATOM 0 HA ASP A 8 13.415 0.076 -7.706 1.00 0.48 H new ATOM 0 HB2 ASP A 8 11.180 -1.651 -8.422 1.00 0.54 H new ATOM 0 HB3 ASP A 8 10.695 0.033 -8.413 1.00 0.54 H new ATOM 87 N LEU A 9 11.001 -0.068 -5.501 1.00 0.36 N ATOM 88 CA LEU A 9 10.250 0.667 -4.521 1.00 0.30 C ATOM 89 C LEU A 9 11.196 1.304 -3.544 1.00 0.28 C ATOM 90 O LEU A 9 11.212 2.519 -3.357 1.00 0.26 O ATOM 91 CB LEU A 9 9.337 -0.241 -3.736 1.00 0.29 C ATOM 92 CG LEU A 9 8.751 0.444 -2.515 1.00 0.25 C ATOM 93 CD1 LEU A 9 7.730 1.486 -2.938 1.00 0.24 C ATOM 94 CD2 LEU A 9 8.185 -0.580 -1.555 1.00 0.26 C ATOM 0 H LEU A 9 10.881 -1.080 -5.455 1.00 0.36 H new ATOM 0 HA LEU A 9 9.658 1.413 -5.050 1.00 0.30 H new ATOM 0 HB2 LEU A 9 8.528 -0.584 -4.381 1.00 0.29 H new ATOM 0 HB3 LEU A 9 9.891 -1.126 -3.422 1.00 0.29 H new ATOM 0 HG LEU A 9 9.540 0.972 -1.979 1.00 0.25 H new ATOM 0 HD11 LEU A 9 7.317 1.970 -2.053 1.00 0.24 H new ATOM 0 HD12 LEU A 9 8.212 2.233 -3.569 1.00 0.24 H new ATOM 0 HD13 LEU A 9 6.927 1.004 -3.496 1.00 0.24 H new ATOM 0 HD21 LEU A 9 7.769 -0.072 -0.685 1.00 0.26 H new ATOM 0 HD22 LEU A 9 7.400 -1.150 -2.052 1.00 0.26 H new ATOM 0 HD23 LEU A 9 8.978 -1.256 -1.235 1.00 0.26 H new ATOM 106 N ALA A 10 11.987 0.444 -2.930 1.00 0.31 N ATOM 107 CA ALA A 10 13.024 0.873 -2.009 1.00 0.32 C ATOM 108 C ALA A 10 14.031 1.766 -2.722 1.00 0.35 C ATOM 109 O ALA A 10 14.892 2.353 -2.094 1.00 0.39 O ATOM 110 CB ALA A 10 13.700 -0.332 -1.378 1.00 0.42 C ATOM 0 H ALA A 10 11.930 -0.567 -3.054 1.00 0.31 H new ATOM 0 HA ALA A 10 12.568 1.457 -1.210 1.00 0.32 H new ATOM 0 HB1 ALA A 10 14.475 0.005 -0.690 1.00 0.42 H new ATOM 0 HB2 ALA A 10 12.961 -0.920 -0.833 1.00 0.42 H new ATOM 0 HB3 ALA A 10 14.149 -0.947 -2.158 1.00 0.42 H new ATOM 116 N ALA A 11 13.873 1.914 -4.032 1.00 0.36 N ATOM 117 CA ALA A 11 14.698 2.817 -4.799 1.00 0.41 C ATOM 118 C ALA A 11 14.177 4.234 -4.626 1.00 0.39 C ATOM 119 O ALA A 11 14.956 5.173 -4.468 1.00 0.44 O ATOM 120 CB ALA A 11 14.704 2.421 -6.257 1.00 0.51 C ATOM 0 H ALA A 11 13.174 1.413 -4.581 1.00 0.36 H new ATOM 0 HA ALA A 11 15.725 2.766 -4.438 1.00 0.41 H new ATOM 0 HB1 ALA A 11 15.331 3.113 -6.819 1.00 0.51 H new ATOM 0 HB2 ALA A 11 15.099 1.410 -6.358 1.00 0.51 H new ATOM 0 HB3 ALA A 11 13.687 2.454 -6.647 1.00 0.51 H new ATOM 126 N ARG A 12 12.846 4.390 -4.628 1.00 0.36 N ATOM 127 CA ARG A 12 12.235 5.679 -4.344 1.00 0.41 C ATOM 128 C ARG A 12 12.548 6.091 -2.919 1.00 0.34 C ATOM 129 O ARG A 12 12.734 7.263 -2.615 1.00 0.38 O ATOM 130 CB ARG A 12 10.713 5.588 -4.484 1.00 0.54 C ATOM 131 CG ARG A 12 10.178 5.617 -5.892 1.00 0.68 C ATOM 132 CD ARG A 12 10.391 4.294 -6.574 1.00 0.64 C ATOM 133 NE ARG A 12 9.600 4.171 -7.799 1.00 1.29 N ATOM 134 CZ ARG A 12 9.975 3.471 -8.870 1.00 1.49 C ATOM 135 NH1 ARG A 12 11.127 2.809 -8.869 1.00 1.30 N ATOM 136 NH2 ARG A 12 9.189 3.427 -9.939 1.00 2.35 N ATOM 0 H ARG A 12 12.183 3.640 -4.823 1.00 0.36 H new ATOM 0 HA ARG A 12 12.632 6.408 -5.050 1.00 0.41 H new ATOM 0 HB2 ARG A 12 10.378 4.666 -4.008 1.00 0.54 H new ATOM 0 HB3 ARG A 12 10.267 6.413 -3.929 1.00 0.54 H new ATOM 0 HG2 ARG A 12 9.115 5.856 -5.876 1.00 0.68 H new ATOM 0 HG3 ARG A 12 10.674 6.406 -6.457 1.00 0.68 H new ATOM 0 HD2 ARG A 12 11.448 4.176 -6.812 1.00 0.64 H new ATOM 0 HD3 ARG A 12 10.127 3.488 -5.890 1.00 0.64 H new ATOM 0 HE ARG A 12 8.702 4.653 -7.836 1.00 1.29 H new ATOM 0 HH11 ARG A 12 11.729 2.835 -8.046 1.00 1.30 H new ATOM 0 HH12 ARG A 12 11.409 2.275 -9.691 1.00 1.30 H new ATOM 0 HH21 ARG A 12 8.301 3.928 -9.940 1.00 2.35 H new ATOM 0 HH22 ARG A 12 9.474 2.892 -10.760 1.00 2.35 H new ATOM 150 N LEU A 13 12.617 5.091 -2.063 1.00 0.29 N ATOM 151 CA LEU A 13 12.675 5.293 -0.622 1.00 0.28 C ATOM 152 C LEU A 13 14.092 5.547 -0.170 1.00 0.31 C ATOM 153 O LEU A 13 14.346 6.338 0.726 1.00 0.33 O ATOM 154 CB LEU A 13 12.137 4.052 0.086 1.00 0.27 C ATOM 155 CG LEU A 13 10.609 3.921 0.185 1.00 0.27 C ATOM 156 CD1 LEU A 13 9.927 4.341 -1.091 1.00 0.74 C ATOM 157 CD2 LEU A 13 10.226 2.500 0.538 1.00 0.70 C ATOM 0 H LEU A 13 12.635 4.111 -2.344 1.00 0.29 H new ATOM 0 HA LEU A 13 12.068 6.163 -0.371 1.00 0.28 H new ATOM 0 HB2 LEU A 13 12.521 3.172 -0.431 1.00 0.27 H new ATOM 0 HB3 LEU A 13 12.546 4.032 1.096 1.00 0.27 H new ATOM 0 HG LEU A 13 10.273 4.591 0.976 1.00 0.27 H new ATOM 0 HD11 LEU A 13 8.848 4.233 -0.979 1.00 0.74 H new ATOM 0 HD12 LEU A 13 10.167 5.382 -1.306 1.00 0.74 H new ATOM 0 HD13 LEU A 13 10.271 3.712 -1.912 1.00 0.74 H new ATOM 0 HD21 LEU A 13 9.141 2.422 0.605 1.00 0.70 H new ATOM 0 HD22 LEU A 13 10.592 1.822 -0.233 1.00 0.70 H new ATOM 0 HD23 LEU A 13 10.669 2.231 1.497 1.00 0.70 H new ATOM 169 N ASN A 14 15.003 4.850 -0.797 1.00 0.35 N ATOM 170 CA ASN A 14 16.419 4.907 -0.454 1.00 0.41 C ATOM 171 C ASN A 14 16.982 6.303 -0.492 1.00 0.43 C ATOM 172 O ASN A 14 17.875 6.640 0.284 1.00 0.84 O ATOM 173 CB ASN A 14 17.178 3.972 -1.384 1.00 0.52 C ATOM 174 CG ASN A 14 17.573 2.675 -0.705 1.00 0.81 C ATOM 175 OD1 ASN A 14 17.900 2.652 0.479 1.00 1.39 O ATOM 176 ND2 ASN A 14 17.517 1.580 -1.449 1.00 0.65 N ATOM 0 H ASN A 14 14.791 4.218 -1.569 1.00 0.35 H new ATOM 0 HA ASN A 14 16.536 4.583 0.580 1.00 0.41 H new ATOM 0 HB2 ASN A 14 16.560 3.750 -2.254 1.00 0.52 H new ATOM 0 HB3 ASN A 14 18.073 4.475 -1.749 1.00 0.52 H new ATOM 0 HD21 ASN A 14 17.750 0.674 -1.042 1.00 0.65 H new ATOM 0 HD22 ASN A 14 17.240 1.643 -2.429 1.00 0.65 H new ATOM 183 N GLY A 15 16.462 7.110 -1.369 1.00 0.48 N ATOM 184 CA GLY A 15 16.896 8.471 -1.416 1.00 0.49 C ATOM 185 C GLY A 15 16.162 9.370 -0.444 1.00 0.46 C ATOM 186 O GLY A 15 16.412 10.572 -0.388 1.00 0.56 O ATOM 0 H GLY A 15 15.748 6.854 -2.051 1.00 0.48 H new ATOM 0 HA2 GLY A 15 17.964 8.512 -1.202 1.00 0.49 H new ATOM 0 HA3 GLY A 15 16.759 8.854 -2.427 1.00 0.49 H new ATOM 190 N LEU A 16 15.252 8.796 0.317 1.00 0.38 N ATOM 191 CA LEU A 16 14.408 9.569 1.209 1.00 0.35 C ATOM 192 C LEU A 16 14.622 9.199 2.665 1.00 0.35 C ATOM 193 O LEU A 16 15.251 8.191 2.985 1.00 0.37 O ATOM 194 CB LEU A 16 12.933 9.365 0.847 1.00 0.32 C ATOM 195 CG LEU A 16 12.378 10.293 -0.225 1.00 0.35 C ATOM 196 CD1 LEU A 16 12.587 11.723 0.203 1.00 0.94 C ATOM 197 CD2 LEU A 16 13.031 10.049 -1.574 1.00 0.82 C ATOM 0 H LEU A 16 15.077 7.791 0.336 1.00 0.38 H new ATOM 0 HA LEU A 16 14.684 10.616 1.084 1.00 0.35 H new ATOM 0 HB2 LEU A 16 12.799 8.336 0.514 1.00 0.32 H new ATOM 0 HB3 LEU A 16 12.336 9.488 1.751 1.00 0.32 H new ATOM 0 HG LEU A 16 11.313 10.089 -0.339 1.00 0.35 H new ATOM 0 HD11 LEU A 16 12.192 12.393 -0.561 1.00 0.94 H new ATOM 0 HD12 LEU A 16 12.068 11.900 1.145 1.00 0.94 H new ATOM 0 HD13 LEU A 16 13.653 11.911 0.334 1.00 0.94 H new ATOM 0 HD21 LEU A 16 12.608 10.731 -2.312 1.00 0.82 H new ATOM 0 HD22 LEU A 16 14.104 10.221 -1.495 1.00 0.82 H new ATOM 0 HD23 LEU A 16 12.850 9.020 -1.885 1.00 0.82 H new ATOM 209 N SER A 17 14.098 10.046 3.537 1.00 0.35 N ATOM 210 CA SER A 17 14.052 9.774 4.960 1.00 0.37 C ATOM 211 C SER A 17 12.855 8.882 5.262 1.00 0.33 C ATOM 212 O SER A 17 11.898 8.869 4.497 1.00 0.31 O ATOM 213 CB SER A 17 13.941 11.093 5.718 1.00 0.39 C ATOM 214 OG SER A 17 15.048 11.937 5.443 1.00 1.08 O ATOM 0 H SER A 17 13.692 10.944 3.274 1.00 0.35 H new ATOM 0 HA SER A 17 14.961 9.261 5.275 1.00 0.37 H new ATOM 0 HB2 SER A 17 13.017 11.599 5.440 1.00 0.39 H new ATOM 0 HB3 SER A 17 13.887 10.897 6.789 1.00 0.39 H new ATOM 0 HG SER A 17 14.951 12.776 5.940 1.00 1.08 H new ATOM 220 N PRO A 18 12.890 8.141 6.379 1.00 0.36 N ATOM 221 CA PRO A 18 11.874 7.125 6.717 1.00 0.35 C ATOM 222 C PRO A 18 10.423 7.579 6.504 1.00 0.31 C ATOM 223 O PRO A 18 9.637 6.869 5.875 1.00 0.29 O ATOM 224 CB PRO A 18 12.163 6.851 8.190 1.00 0.39 C ATOM 225 CG PRO A 18 13.633 7.048 8.294 1.00 0.42 C ATOM 226 CD PRO A 18 13.937 8.224 7.417 1.00 0.45 C ATOM 0 HA PRO A 18 11.947 6.252 6.068 1.00 0.35 H new ATOM 0 HB2 PRO A 18 11.619 7.536 8.841 1.00 0.39 H new ATOM 0 HB3 PRO A 18 11.872 5.840 8.476 1.00 0.39 H new ATOM 0 HG2 PRO A 18 13.932 7.238 9.325 1.00 0.42 H new ATOM 0 HG3 PRO A 18 14.173 6.161 7.964 1.00 0.42 H new ATOM 0 HD2 PRO A 18 13.886 9.163 7.968 1.00 0.45 H new ATOM 0 HD3 PRO A 18 14.937 8.160 6.988 1.00 0.45 H new ATOM 234 N GLN A 19 10.073 8.758 7.001 1.00 0.32 N ATOM 235 CA GLN A 19 8.706 9.262 6.853 1.00 0.32 C ATOM 236 C GLN A 19 8.411 9.618 5.396 1.00 0.29 C ATOM 237 O GLN A 19 7.290 9.450 4.920 1.00 0.28 O ATOM 238 CB GLN A 19 8.462 10.473 7.740 1.00 0.36 C ATOM 239 CG GLN A 19 7.008 10.897 7.752 1.00 0.71 C ATOM 240 CD GLN A 19 6.121 9.972 8.571 1.00 1.28 C ATOM 241 OE1 GLN A 19 6.386 8.775 8.698 1.00 2.00 O ATOM 242 NE2 GLN A 19 5.059 10.526 9.132 1.00 2.04 N ATOM 0 H GLN A 19 10.705 9.380 7.505 1.00 0.32 H new ATOM 0 HA GLN A 19 8.031 8.465 7.166 1.00 0.32 H new ATOM 0 HB2 GLN A 19 8.779 10.244 8.757 1.00 0.36 H new ATOM 0 HB3 GLN A 19 9.077 11.304 7.393 1.00 0.36 H new ATOM 0 HG2 GLN A 19 6.934 11.908 8.152 1.00 0.71 H new ATOM 0 HG3 GLN A 19 6.638 10.932 6.727 1.00 0.71 H new ATOM 0 HE21 GLN A 19 4.875 11.521 9.003 1.00 2.04 H new ATOM 0 HE22 GLN A 19 4.424 9.958 9.694 1.00 2.04 H new ATOM 251 N GLN A 20 9.430 10.074 4.684 1.00 0.28 N ATOM 252 CA GLN A 20 9.290 10.422 3.271 1.00 0.27 C ATOM 253 C GLN A 20 9.155 9.156 2.442 1.00 0.24 C ATOM 254 O GLN A 20 8.363 9.081 1.505 1.00 0.23 O ATOM 255 CB GLN A 20 10.499 11.214 2.799 1.00 0.30 C ATOM 256 CG GLN A 20 10.615 12.574 3.458 1.00 0.37 C ATOM 257 CD GLN A 20 11.781 13.391 2.950 1.00 0.95 C ATOM 258 OE1 GLN A 20 12.893 13.291 3.466 1.00 1.78 O ATOM 259 NE2 GLN A 20 11.536 14.219 1.950 1.00 1.68 N ATOM 0 H GLN A 20 10.368 10.213 5.060 1.00 0.28 H new ATOM 0 HA GLN A 20 8.397 11.035 3.148 1.00 0.27 H new ATOM 0 HB2 GLN A 20 11.403 10.640 3.002 1.00 0.30 H new ATOM 0 HB3 GLN A 20 10.441 11.345 1.718 1.00 0.30 H new ATOM 0 HG2 GLN A 20 9.692 13.130 3.292 1.00 0.37 H new ATOM 0 HG3 GLN A 20 10.717 12.440 4.535 1.00 0.37 H new ATOM 0 HE21 GLN A 20 10.599 14.272 1.550 1.00 1.68 H new ATOM 0 HE22 GLN A 20 12.283 14.805 1.578 1.00 1.68 H new ATOM 268 N GLN A 21 9.954 8.169 2.809 1.00 0.24 N ATOM 269 CA GLN A 21 9.867 6.836 2.243 1.00 0.22 C ATOM 270 C GLN A 21 8.461 6.305 2.409 1.00 0.21 C ATOM 271 O GLN A 21 7.878 5.716 1.497 1.00 0.25 O ATOM 272 CB GLN A 21 10.837 5.921 2.980 1.00 0.25 C ATOM 273 CG GLN A 21 12.288 6.324 2.844 1.00 0.28 C ATOM 274 CD GLN A 21 13.185 5.494 3.732 1.00 0.35 C ATOM 275 OE1 GLN A 21 12.765 5.033 4.791 1.00 1.22 O ATOM 276 NE2 GLN A 21 14.419 5.295 3.308 1.00 1.06 N ATOM 0 H GLN A 21 10.685 8.272 3.512 1.00 0.24 H new ATOM 0 HA GLN A 21 10.118 6.871 1.183 1.00 0.22 H new ATOM 0 HB2 GLN A 21 10.573 5.905 4.037 1.00 0.25 H new ATOM 0 HB3 GLN A 21 10.717 4.904 2.606 1.00 0.25 H new ATOM 0 HG2 GLN A 21 12.601 6.213 1.806 1.00 0.28 H new ATOM 0 HG3 GLN A 21 12.398 7.378 3.099 1.00 0.28 H new ATOM 0 HE21 GLN A 21 14.725 5.697 2.422 1.00 1.06 H new ATOM 0 HE22 GLN A 21 15.067 4.739 3.866 1.00 1.06 H new ATOM 285 N GLN A 22 7.931 6.527 3.596 1.00 0.21 N ATOM 286 CA GLN A 22 6.573 6.160 3.916 1.00 0.21 C ATOM 287 C GLN A 22 5.602 6.870 2.987 1.00 0.18 C ATOM 288 O GLN A 22 4.709 6.247 2.449 1.00 0.17 O ATOM 289 CB GLN A 22 6.290 6.499 5.370 1.00 0.27 C ATOM 290 CG GLN A 22 4.920 6.082 5.846 1.00 0.46 C ATOM 291 CD GLN A 22 4.117 7.220 6.447 1.00 0.92 C ATOM 292 OE1 GLN A 22 4.329 8.432 5.955 1.00 1.56 O flip ATOM 293 NE2 GLN A 22 3.302 7.009 7.340 1.00 1.60 N flip ATOM 0 H GLN A 22 8.435 6.968 4.365 1.00 0.21 H new ATOM 0 HA GLN A 22 6.441 5.087 3.775 1.00 0.21 H new ATOM 0 HB2 GLN A 22 7.042 6.019 5.996 1.00 0.27 H new ATOM 0 HB3 GLN A 22 6.399 7.575 5.509 1.00 0.27 H new ATOM 0 HG2 GLN A 22 4.366 5.659 5.008 1.00 0.46 H new ATOM 0 HG3 GLN A 22 5.027 5.291 6.589 1.00 0.46 H new ATOM 0 HE21 GLN A 22 3.166 6.062 7.693 1.00 1.60 H new ATOM 0 HE22 GLN A 22 2.760 7.781 7.729 1.00 1.60 H new ATOM 302 N GLN A 23 5.817 8.167 2.783 1.00 0.19 N ATOM 303 CA GLN A 23 4.971 8.992 1.916 1.00 0.18 C ATOM 304 C GLN A 23 4.819 8.427 0.511 1.00 0.15 C ATOM 305 O GLN A 23 3.752 8.528 -0.079 1.00 0.15 O ATOM 306 CB GLN A 23 5.557 10.370 1.816 1.00 0.20 C ATOM 307 CG GLN A 23 5.513 11.118 3.130 1.00 0.24 C ATOM 308 CD GLN A 23 6.244 12.444 3.088 1.00 0.30 C ATOM 309 OE1 GLN A 23 6.330 13.091 2.044 1.00 1.05 O ATOM 310 NE2 GLN A 23 6.770 12.861 4.227 1.00 1.24 N ATOM 0 H GLN A 23 6.585 8.680 3.215 1.00 0.19 H new ATOM 0 HA GLN A 23 3.980 9.010 2.371 1.00 0.18 H new ATOM 0 HB2 GLN A 23 6.591 10.297 1.478 1.00 0.20 H new ATOM 0 HB3 GLN A 23 5.014 10.938 1.061 1.00 0.20 H new ATOM 0 HG2 GLN A 23 4.473 11.293 3.406 1.00 0.24 H new ATOM 0 HG3 GLN A 23 5.950 10.495 3.910 1.00 0.24 H new ATOM 0 HE21 GLN A 23 6.676 12.294 5.070 1.00 1.24 H new ATOM 0 HE22 GLN A 23 7.270 13.749 4.263 1.00 1.24 H new ATOM 319 N THR A 24 5.891 7.877 -0.034 1.00 0.15 N ATOM 320 CA THR A 24 5.837 7.248 -1.342 1.00 0.14 C ATOM 321 C THR A 24 4.799 6.130 -1.359 1.00 0.12 C ATOM 322 O THR A 24 4.007 6.025 -2.291 1.00 0.12 O ATOM 323 CB THR A 24 7.226 6.714 -1.719 1.00 0.16 C ATOM 324 OG1 THR A 24 8.055 7.793 -2.176 1.00 0.19 O ATOM 325 CG2 THR A 24 7.139 5.624 -2.781 1.00 0.17 C ATOM 0 H THR A 24 6.809 7.854 0.409 1.00 0.15 H new ATOM 0 HA THR A 24 5.537 7.991 -2.081 1.00 0.14 H new ATOM 0 HB THR A 24 7.671 6.269 -0.829 1.00 0.16 H new ATOM 0 HG1 THR A 24 8.941 7.447 -2.414 1.00 0.19 H new ATOM 0 HG21 THR A 24 8.141 5.270 -3.022 1.00 0.17 H new ATOM 0 HG22 THR A 24 6.543 4.794 -2.402 1.00 0.17 H new ATOM 0 HG23 THR A 24 6.671 6.027 -3.679 1.00 0.17 H new ATOM 333 N LEU A 25 4.771 5.335 -0.302 1.00 0.12 N ATOM 334 CA LEU A 25 3.756 4.300 -0.162 1.00 0.11 C ATOM 335 C LEU A 25 2.451 4.954 0.235 1.00 0.11 C ATOM 336 O LEU A 25 1.399 4.647 -0.285 1.00 0.10 O ATOM 337 CB LEU A 25 4.157 3.322 0.920 1.00 0.12 C ATOM 338 CG LEU A 25 5.492 2.630 0.725 1.00 0.14 C ATOM 339 CD1 LEU A 25 6.053 2.239 2.077 1.00 0.32 C ATOM 340 CD2 LEU A 25 5.325 1.410 -0.165 1.00 0.39 C ATOM 0 H LEU A 25 5.436 5.385 0.470 1.00 0.12 H new ATOM 0 HA LEU A 25 3.649 3.768 -1.107 1.00 0.11 H new ATOM 0 HB2 LEU A 25 4.180 3.852 1.872 1.00 0.12 H new ATOM 0 HB3 LEU A 25 3.382 2.559 0.999 1.00 0.12 H new ATOM 0 HG LEU A 25 6.189 3.310 0.236 1.00 0.14 H new ATOM 0 HD11 LEU A 25 7.013 1.741 1.942 1.00 0.32 H new ATOM 0 HD12 LEU A 25 6.190 3.132 2.686 1.00 0.32 H new ATOM 0 HD13 LEU A 25 5.360 1.562 2.576 1.00 0.32 H new ATOM 0 HD21 LEU A 25 6.290 0.922 -0.298 1.00 0.39 H new ATOM 0 HD22 LEU A 25 4.627 0.714 0.299 1.00 0.39 H new ATOM 0 HD23 LEU A 25 4.938 1.718 -1.136 1.00 0.39 H new ATOM 352 N ALA A 26 2.558 5.901 1.140 1.00 0.12 N ATOM 353 CA ALA A 26 1.424 6.659 1.637 1.00 0.13 C ATOM 354 C ALA A 26 0.824 7.549 0.549 1.00 0.13 C ATOM 355 O ALA A 26 -0.068 8.360 0.793 1.00 0.16 O ATOM 356 CB ALA A 26 1.881 7.477 2.834 1.00 0.16 C ATOM 0 H ALA A 26 3.447 6.173 1.560 1.00 0.12 H new ATOM 0 HA ALA A 26 0.634 5.973 1.943 1.00 0.13 H new ATOM 0 HB1 ALA A 26 1.042 8.054 3.222 1.00 0.16 H new ATOM 0 HB2 ALA A 26 2.252 6.809 3.611 1.00 0.16 H new ATOM 0 HB3 ALA A 26 2.678 8.155 2.528 1.00 0.16 H new ATOM 362 N THR A 27 1.334 7.369 -0.652 1.00 0.12 N ATOM 363 CA THR A 27 0.852 8.030 -1.831 1.00 0.12 C ATOM 364 C THR A 27 0.460 6.975 -2.858 1.00 0.11 C ATOM 365 O THR A 27 -0.624 7.009 -3.417 1.00 0.11 O ATOM 366 CB THR A 27 1.947 8.946 -2.409 1.00 0.15 C ATOM 367 OG1 THR A 27 2.008 10.167 -1.663 1.00 0.20 O ATOM 368 CG2 THR A 27 1.729 9.230 -3.884 1.00 0.15 C ATOM 0 H THR A 27 2.117 6.740 -0.832 1.00 0.12 H new ATOM 0 HA THR A 27 -0.014 8.643 -1.581 1.00 0.12 H new ATOM 0 HB THR A 27 2.900 8.424 -2.320 1.00 0.15 H new ATOM 0 HG1 THR A 27 2.598 10.048 -0.889 1.00 0.20 H new ATOM 0 HG21 THR A 27 2.524 9.879 -4.251 1.00 0.15 H new ATOM 0 HG22 THR A 27 1.740 8.293 -4.441 1.00 0.15 H new ATOM 0 HG23 THR A 27 0.766 9.722 -4.021 1.00 0.15 H new ATOM 376 N LEU A 28 1.363 6.027 -3.054 1.00 0.09 N ATOM 377 CA LEU A 28 1.184 4.928 -3.977 1.00 0.09 C ATOM 378 C LEU A 28 0.103 3.975 -3.514 1.00 0.08 C ATOM 379 O LEU A 28 -0.718 3.522 -4.296 1.00 0.08 O ATOM 380 CB LEU A 28 2.483 4.163 -4.110 1.00 0.10 C ATOM 381 CG LEU A 28 2.291 2.703 -4.485 1.00 0.11 C ATOM 382 CD1 LEU A 28 2.393 2.497 -5.984 1.00 0.42 C ATOM 383 CD2 LEU A 28 3.256 1.827 -3.711 1.00 0.49 C ATOM 0 H LEU A 28 2.257 6.004 -2.564 1.00 0.09 H new ATOM 0 HA LEU A 28 0.884 5.349 -4.937 1.00 0.09 H new ATOM 0 HB2 LEU A 28 3.104 4.645 -4.865 1.00 0.10 H new ATOM 0 HB3 LEU A 28 3.027 4.219 -3.167 1.00 0.10 H new ATOM 0 HG LEU A 28 1.282 2.403 -4.204 1.00 0.11 H new ATOM 0 HD11 LEU A 28 2.251 1.442 -6.217 1.00 0.42 H new ATOM 0 HD12 LEU A 28 1.625 3.086 -6.485 1.00 0.42 H new ATOM 0 HD13 LEU A 28 3.377 2.815 -6.329 1.00 0.42 H new ATOM 0 HD21 LEU A 28 3.106 0.784 -3.991 1.00 0.49 H new ATOM 0 HD22 LEU A 28 4.280 2.121 -3.942 1.00 0.49 H new ATOM 0 HD23 LEU A 28 3.077 1.945 -2.642 1.00 0.49 H new ATOM 395 N VAL A 29 0.130 3.666 -2.240 1.00 0.08 N ATOM 396 CA VAL A 29 -0.835 2.764 -1.644 1.00 0.09 C ATOM 397 C VAL A 29 -2.214 3.373 -1.725 1.00 0.08 C ATOM 398 O VAL A 29 -3.224 2.693 -1.927 1.00 0.09 O ATOM 399 CB VAL A 29 -0.480 2.470 -0.177 1.00 0.10 C ATOM 400 CG1 VAL A 29 -1.646 1.818 0.551 1.00 0.11 C ATOM 401 CG2 VAL A 29 0.762 1.600 -0.117 1.00 0.10 C ATOM 0 H VAL A 29 0.821 4.031 -1.584 1.00 0.08 H new ATOM 0 HA VAL A 29 -0.816 1.824 -2.195 1.00 0.09 H new ATOM 0 HB VAL A 29 -0.272 3.412 0.330 1.00 0.10 H new ATOM 0 HG11 VAL A 29 -1.365 1.622 1.586 1.00 0.11 H new ATOM 0 HG12 VAL A 29 -2.508 2.485 0.529 1.00 0.11 H new ATOM 0 HG13 VAL A 29 -1.902 0.879 0.060 1.00 0.11 H new ATOM 0 HG21 VAL A 29 1.011 1.393 0.924 1.00 0.10 H new ATOM 0 HG22 VAL A 29 0.574 0.661 -0.639 1.00 0.10 H new ATOM 0 HG23 VAL A 29 1.594 2.120 -0.593 1.00 0.10 H new ATOM 411 N ALA A 30 -2.236 4.673 -1.591 1.00 0.08 N ATOM 412 CA ALA A 30 -3.450 5.428 -1.709 1.00 0.08 C ATOM 413 C ALA A 30 -3.810 5.603 -3.163 1.00 0.09 C ATOM 414 O ALA A 30 -4.967 5.708 -3.508 1.00 0.10 O ATOM 415 CB ALA A 30 -3.276 6.763 -1.050 1.00 0.08 C ATOM 0 H ALA A 30 -1.409 5.237 -1.396 1.00 0.08 H new ATOM 0 HA ALA A 30 -4.259 4.891 -1.214 1.00 0.08 H new ATOM 0 HB1 ALA A 30 -4.199 7.336 -1.140 1.00 0.08 H new ATOM 0 HB2 ALA A 30 -3.039 6.620 0.004 1.00 0.08 H new ATOM 0 HB3 ALA A 30 -2.464 7.305 -1.534 1.00 0.08 H new ATOM 421 N ALA A 31 -2.793 5.661 -3.996 1.00 0.08 N ATOM 422 CA ALA A 31 -2.962 5.702 -5.435 1.00 0.09 C ATOM 423 C ALA A 31 -3.583 4.398 -5.893 1.00 0.09 C ATOM 424 O ALA A 31 -4.447 4.356 -6.767 1.00 0.11 O ATOM 425 CB ALA A 31 -1.608 5.926 -6.091 1.00 0.10 C ATOM 0 H ALA A 31 -1.819 5.681 -3.693 1.00 0.08 H new ATOM 0 HA ALA A 31 -3.621 6.521 -5.721 1.00 0.09 H new ATOM 0 HB1 ALA A 31 -1.729 5.958 -7.174 1.00 0.10 H new ATOM 0 HB2 ALA A 31 -1.188 6.870 -5.745 1.00 0.10 H new ATOM 0 HB3 ALA A 31 -0.935 5.111 -5.825 1.00 0.10 H new ATOM 431 N ALA A 32 -3.115 3.339 -5.266 1.00 0.09 N ATOM 432 CA ALA A 32 -3.666 2.014 -5.421 1.00 0.10 C ATOM 433 C ALA A 32 -5.125 1.972 -4.984 1.00 0.09 C ATOM 434 O ALA A 32 -5.977 1.443 -5.697 1.00 0.10 O ATOM 435 CB ALA A 32 -2.840 1.053 -4.598 1.00 0.12 C ATOM 0 H ALA A 32 -2.325 3.379 -4.622 1.00 0.09 H new ATOM 0 HA ALA A 32 -3.633 1.729 -6.473 1.00 0.10 H new ATOM 0 HB1 ALA A 32 -3.242 0.045 -4.703 1.00 0.12 H new ATOM 0 HB2 ALA A 32 -1.807 1.070 -4.947 1.00 0.12 H new ATOM 0 HB3 ALA A 32 -2.874 1.350 -3.550 1.00 0.12 H new ATOM 441 N THR A 33 -5.426 2.543 -3.820 1.00 0.08 N ATOM 442 CA THR A 33 -6.797 2.552 -3.341 1.00 0.07 C ATOM 443 C THR A 33 -7.612 3.612 -4.087 1.00 0.08 C ATOM 444 O THR A 33 -8.838 3.563 -4.143 1.00 0.10 O ATOM 445 CB THR A 33 -6.865 2.806 -1.828 1.00 0.08 C ATOM 446 OG1 THR A 33 -5.895 1.992 -1.153 1.00 0.09 O ATOM 447 CG2 THR A 33 -8.253 2.485 -1.297 1.00 0.09 C ATOM 0 H THR A 33 -4.750 2.996 -3.205 1.00 0.08 H new ATOM 0 HA THR A 33 -7.222 1.567 -3.535 1.00 0.07 H new ATOM 0 HB THR A 33 -6.650 3.859 -1.643 1.00 0.08 H new ATOM 0 HG1 THR A 33 -4.995 2.324 -1.351 1.00 0.09 H new ATOM 0 HG21 THR A 33 -8.284 2.670 -0.223 1.00 0.09 H new ATOM 0 HG22 THR A 33 -8.988 3.117 -1.796 1.00 0.09 H new ATOM 0 HG23 THR A 33 -8.483 1.437 -1.491 1.00 0.09 H new ATOM 455 N ALA A 34 -6.920 4.565 -4.673 1.00 0.08 N ATOM 456 CA ALA A 34 -7.558 5.540 -5.528 1.00 0.09 C ATOM 457 C ALA A 34 -8.017 4.853 -6.799 1.00 0.11 C ATOM 458 O ALA A 34 -9.011 5.234 -7.410 1.00 0.20 O ATOM 459 CB ALA A 34 -6.603 6.681 -5.831 1.00 0.10 C ATOM 0 H ALA A 34 -5.912 4.685 -4.572 1.00 0.08 H new ATOM 0 HA ALA A 34 -8.426 5.965 -5.024 1.00 0.09 H new ATOM 0 HB1 ALA A 34 -7.097 7.408 -6.476 1.00 0.10 H new ATOM 0 HB2 ALA A 34 -6.307 7.164 -4.900 1.00 0.10 H new ATOM 0 HB3 ALA A 34 -5.719 6.291 -6.335 1.00 0.10 H new ATOM 465 N THR A 35 -7.291 3.808 -7.161 1.00 0.11 N ATOM 466 CA THR A 35 -7.621 2.989 -8.292 1.00 0.12 C ATOM 467 C THR A 35 -8.820 2.096 -7.981 1.00 0.11 C ATOM 468 O THR A 35 -9.799 2.074 -8.728 1.00 0.14 O ATOM 469 CB THR A 35 -6.409 2.122 -8.666 1.00 0.16 C ATOM 470 OG1 THR A 35 -5.558 2.818 -9.585 1.00 0.22 O ATOM 471 CG2 THR A 35 -6.856 0.792 -9.234 1.00 0.17 C ATOM 0 H THR A 35 -6.450 3.510 -6.667 1.00 0.11 H new ATOM 0 HA THR A 35 -7.882 3.636 -9.129 1.00 0.12 H new ATOM 0 HB THR A 35 -5.835 1.921 -7.761 1.00 0.16 H new ATOM 0 HG1 THR A 35 -4.790 2.253 -9.812 1.00 0.22 H new ATOM 0 HG21 THR A 35 -5.982 0.194 -9.492 1.00 0.17 H new ATOM 0 HG22 THR A 35 -7.452 0.261 -8.492 1.00 0.17 H new ATOM 0 HG23 THR A 35 -7.456 0.961 -10.128 1.00 0.17 H new ATOM 479 N VAL A 36 -8.736 1.377 -6.861 1.00 0.10 N ATOM 480 CA VAL A 36 -9.747 0.389 -6.500 1.00 0.11 C ATOM 481 C VAL A 36 -11.144 1.000 -6.442 1.00 0.13 C ATOM 482 O VAL A 36 -12.132 0.338 -6.752 1.00 0.17 O ATOM 483 CB VAL A 36 -9.432 -0.296 -5.147 1.00 0.09 C ATOM 484 CG1 VAL A 36 -8.199 -1.172 -5.219 1.00 0.18 C ATOM 485 CG2 VAL A 36 -9.301 0.704 -4.037 1.00 0.16 C ATOM 0 H VAL A 36 -7.975 1.463 -6.188 1.00 0.10 H new ATOM 0 HA VAL A 36 -9.724 -0.364 -7.287 1.00 0.11 H new ATOM 0 HB VAL A 36 -10.282 -0.942 -4.927 1.00 0.09 H new ATOM 0 HG11 VAL A 36 -8.020 -1.630 -4.246 1.00 0.18 H new ATOM 0 HG12 VAL A 36 -8.350 -1.952 -5.965 1.00 0.18 H new ATOM 0 HG13 VAL A 36 -7.338 -0.565 -5.498 1.00 0.18 H new ATOM 0 HG21 VAL A 36 -9.080 0.185 -3.104 1.00 0.16 H new ATOM 0 HG22 VAL A 36 -8.493 1.398 -4.266 1.00 0.16 H new ATOM 0 HG23 VAL A 36 -10.235 1.256 -3.933 1.00 0.16 H new ATOM 495 N LEU A 37 -11.224 2.270 -6.067 1.00 0.12 N ATOM 496 CA LEU A 37 -12.513 2.930 -5.896 1.00 0.16 C ATOM 497 C LEU A 37 -12.854 3.851 -7.068 1.00 0.25 C ATOM 498 O LEU A 37 -13.846 4.575 -7.023 1.00 0.65 O ATOM 499 CB LEU A 37 -12.491 3.744 -4.612 1.00 0.15 C ATOM 500 CG LEU A 37 -11.826 3.049 -3.437 1.00 0.13 C ATOM 501 CD1 LEU A 37 -11.567 4.039 -2.327 1.00 0.18 C ATOM 502 CD2 LEU A 37 -12.676 1.888 -2.955 1.00 0.15 C ATOM 0 H LEU A 37 -10.416 2.862 -5.876 1.00 0.12 H new ATOM 0 HA LEU A 37 -13.278 2.154 -5.852 1.00 0.16 H new ATOM 0 HB2 LEU A 37 -11.974 4.684 -4.802 1.00 0.15 H new ATOM 0 HB3 LEU A 37 -13.516 3.994 -4.337 1.00 0.15 H new ATOM 0 HG LEU A 37 -10.867 2.645 -3.761 1.00 0.13 H new ATOM 0 HD11 LEU A 37 -11.090 3.530 -1.489 1.00 0.18 H new ATOM 0 HD12 LEU A 37 -10.912 4.831 -2.691 1.00 0.18 H new ATOM 0 HD13 LEU A 37 -12.512 4.472 -1.998 1.00 0.18 H new ATOM 0 HD21 LEU A 37 -12.184 1.402 -2.113 1.00 0.15 H new ATOM 0 HD22 LEU A 37 -13.652 2.258 -2.641 1.00 0.15 H new ATOM 0 HD23 LEU A 37 -12.803 1.170 -3.765 1.00 0.15 H new ATOM 571 N PRO A 42 -4.840 9.891 -5.212 1.00 0.24 N ATOM 572 CA PRO A 42 -4.657 9.526 -3.804 1.00 0.27 C ATOM 573 C PRO A 42 -5.121 10.629 -2.867 1.00 0.40 C ATOM 574 O PRO A 42 -5.262 10.422 -1.666 1.00 0.50 O ATOM 575 CB PRO A 42 -3.143 9.352 -3.651 1.00 0.31 C ATOM 576 CG PRO A 42 -2.577 9.424 -5.026 1.00 0.29 C ATOM 577 CD PRO A 42 -3.570 10.150 -5.878 1.00 0.27 C ATOM 0 HA PRO A 42 -5.234 8.636 -3.552 1.00 0.27 H new ATOM 0 HB2 PRO A 42 -2.723 10.132 -3.016 1.00 0.31 H new ATOM 0 HB3 PRO A 42 -2.906 8.397 -3.182 1.00 0.31 H new ATOM 0 HG2 PRO A 42 -1.620 9.946 -5.021 1.00 0.29 H new ATOM 0 HG3 PRO A 42 -2.392 8.424 -5.418 1.00 0.29 H new ATOM 0 HD2 PRO A 42 -3.353 11.217 -5.928 1.00 0.27 H new ATOM 0 HD3 PRO A 42 -3.570 9.777 -6.902 1.00 0.27 H new ATOM 585 N GLU A 43 -5.338 11.805 -3.433 1.00 0.43 N ATOM 586 CA GLU A 43 -5.743 12.979 -2.668 1.00 0.55 C ATOM 587 C GLU A 43 -7.111 12.788 -2.016 1.00 0.52 C ATOM 588 O GLU A 43 -7.407 13.391 -0.983 1.00 0.61 O ATOM 589 CB GLU A 43 -5.748 14.205 -3.570 1.00 0.68 C ATOM 590 CG GLU A 43 -4.363 14.603 -4.015 1.00 0.69 C ATOM 591 CD GLU A 43 -4.371 15.733 -5.017 1.00 1.18 C ATOM 592 OE1 GLU A 43 -4.153 16.893 -4.612 1.00 1.38 O ATOM 593 OE2 GLU A 43 -4.601 15.464 -6.217 1.00 1.82 O ATOM 0 H GLU A 43 -5.239 11.975 -4.434 1.00 0.43 H new ATOM 0 HA GLU A 43 -5.020 13.124 -1.865 1.00 0.55 H new ATOM 0 HB2 GLU A 43 -6.364 14.004 -4.447 1.00 0.68 H new ATOM 0 HB3 GLU A 43 -6.209 15.039 -3.041 1.00 0.68 H new ATOM 0 HG2 GLU A 43 -3.778 14.900 -3.144 1.00 0.69 H new ATOM 0 HG3 GLU A 43 -3.865 13.738 -4.454 1.00 0.69 H new ATOM 600 N SER A 44 -7.935 11.943 -2.616 1.00 0.44 N ATOM 601 CA SER A 44 -9.248 11.636 -2.068 1.00 0.43 C ATOM 602 C SER A 44 -9.153 10.438 -1.119 1.00 0.35 C ATOM 603 O SER A 44 -10.110 10.089 -0.426 1.00 0.49 O ATOM 604 CB SER A 44 -10.226 11.348 -3.205 1.00 0.50 C ATOM 605 OG SER A 44 -11.552 11.199 -2.729 1.00 0.97 O ATOM 0 H SER A 44 -7.717 11.456 -3.485 1.00 0.44 H new ATOM 0 HA SER A 44 -9.613 12.493 -1.503 1.00 0.43 H new ATOM 0 HB2 SER A 44 -10.189 12.160 -3.932 1.00 0.50 H new ATOM 0 HB3 SER A 44 -9.922 10.440 -3.726 1.00 0.50 H new ATOM 0 HG SER A 44 -11.539 10.736 -1.865 1.00 0.97 H new ATOM 611 N ILE A 45 -7.979 9.831 -1.094 1.00 0.19 N ATOM 612 CA ILE A 45 -7.737 8.640 -0.293 1.00 0.13 C ATOM 613 C ILE A 45 -7.052 8.998 1.021 1.00 0.13 C ATOM 614 O ILE A 45 -5.822 9.054 1.098 1.00 0.19 O ATOM 615 CB ILE A 45 -6.858 7.636 -1.061 1.00 0.11 C ATOM 616 CG1 ILE A 45 -7.436 7.384 -2.453 1.00 0.12 C ATOM 617 CG2 ILE A 45 -6.719 6.323 -0.295 1.00 0.10 C ATOM 618 CD1 ILE A 45 -8.845 6.835 -2.452 1.00 0.11 C ATOM 0 H ILE A 45 -7.168 10.147 -1.626 1.00 0.19 H new ATOM 0 HA ILE A 45 -8.705 8.186 -0.081 1.00 0.13 H new ATOM 0 HB ILE A 45 -5.863 8.069 -1.165 1.00 0.11 H new ATOM 0 HG12 ILE A 45 -7.423 8.319 -3.014 1.00 0.12 H new ATOM 0 HG13 ILE A 45 -6.787 6.686 -2.982 1.00 0.12 H new ATOM 0 HG21 ILE A 45 -6.093 5.635 -0.863 1.00 0.10 H new ATOM 0 HG22 ILE A 45 -6.260 6.515 0.675 1.00 0.10 H new ATOM 0 HG23 ILE A 45 -7.705 5.881 -0.149 1.00 0.10 H new ATOM 0 HD11 ILE A 45 -9.178 6.686 -3.479 1.00 0.11 H new ATOM 0 HD12 ILE A 45 -8.864 5.883 -1.922 1.00 0.11 H new ATOM 0 HD13 ILE A 45 -9.510 7.541 -1.954 1.00 0.11 H new ATOM 630 N SER A 46 -7.848 9.262 2.047 1.00 0.11 N ATOM 631 CA SER A 46 -7.308 9.547 3.365 1.00 0.12 C ATOM 632 C SER A 46 -6.665 8.280 3.924 1.00 0.11 C ATOM 633 O SER A 46 -7.167 7.177 3.709 1.00 0.12 O ATOM 634 CB SER A 46 -8.413 10.037 4.299 1.00 0.16 C ATOM 635 OG SER A 46 -7.889 10.730 5.423 1.00 1.18 O ATOM 0 H SER A 46 -8.866 9.284 1.991 1.00 0.11 H new ATOM 0 HA SER A 46 -6.557 10.333 3.287 1.00 0.12 H new ATOM 0 HB2 SER A 46 -9.088 10.694 3.750 1.00 0.16 H new ATOM 0 HB3 SER A 46 -9.004 9.187 4.640 1.00 0.16 H new ATOM 0 HG SER A 46 -8.626 11.029 5.996 1.00 1.18 H new ATOM 641 N PRO A 47 -5.572 8.418 4.684 1.00 0.12 N ATOM 642 CA PRO A 47 -4.781 7.293 5.151 1.00 0.12 C ATOM 643 C PRO A 47 -5.287 6.796 6.479 1.00 0.10 C ATOM 644 O PRO A 47 -4.816 5.794 7.009 1.00 0.11 O ATOM 645 CB PRO A 47 -3.405 7.924 5.309 1.00 0.15 C ATOM 646 CG PRO A 47 -3.694 9.310 5.782 1.00 0.17 C ATOM 647 CD PRO A 47 -5.058 9.679 5.237 1.00 0.16 C ATOM 0 HA PRO A 47 -4.804 6.431 4.484 1.00 0.12 H new ATOM 0 HB2 PRO A 47 -2.795 7.376 6.027 1.00 0.15 H new ATOM 0 HB3 PRO A 47 -2.858 7.930 4.366 1.00 0.15 H new ATOM 0 HG2 PRO A 47 -3.686 9.357 6.871 1.00 0.17 H new ATOM 0 HG3 PRO A 47 -2.934 10.006 5.428 1.00 0.17 H new ATOM 0 HD2 PRO A 47 -5.709 10.066 6.020 1.00 0.16 H new ATOM 0 HD3 PRO A 47 -4.986 10.451 4.471 1.00 0.16 H new ATOM 655 N ALA A 48 -6.271 7.504 6.989 1.00 0.12 N ATOM 656 CA ALA A 48 -6.743 7.285 8.324 1.00 0.13 C ATOM 657 C ALA A 48 -8.251 7.063 8.346 1.00 0.13 C ATOM 658 O ALA A 48 -8.858 6.910 9.406 1.00 0.17 O ATOM 659 CB ALA A 48 -6.324 8.465 9.168 1.00 0.18 C ATOM 0 H ALA A 48 -6.760 8.244 6.485 1.00 0.12 H new ATOM 0 HA ALA A 48 -6.303 6.377 8.737 1.00 0.13 H new ATOM 0 HB1 ALA A 48 -6.672 8.322 10.191 1.00 0.18 H new ATOM 0 HB2 ALA A 48 -5.237 8.549 9.163 1.00 0.18 H new ATOM 0 HB3 ALA A 48 -6.760 9.377 8.760 1.00 0.18 H new ATOM 665 N THR A 49 -8.840 7.036 7.156 1.00 0.12 N ATOM 666 CA THR A 49 -10.257 6.773 6.991 1.00 0.12 C ATOM 667 C THR A 49 -10.569 5.297 7.230 1.00 0.10 C ATOM 668 O THR A 49 -11.534 4.968 7.926 1.00 0.10 O ATOM 669 CB THR A 49 -10.695 7.158 5.569 1.00 0.14 C ATOM 670 OG1 THR A 49 -10.775 8.580 5.442 1.00 0.20 O ATOM 671 CG2 THR A 49 -12.016 6.518 5.209 1.00 0.13 C ATOM 0 H THR A 49 -8.344 7.197 6.279 1.00 0.12 H new ATOM 0 HA THR A 49 -10.802 7.370 7.723 1.00 0.12 H new ATOM 0 HB THR A 49 -9.944 6.785 4.873 1.00 0.14 H new ATOM 0 HG1 THR A 49 -11.053 8.812 4.531 1.00 0.20 H new ATOM 0 HG21 THR A 49 -12.298 6.810 4.197 1.00 0.13 H new ATOM 0 HG22 THR A 49 -11.921 5.433 5.260 1.00 0.13 H new ATOM 0 HG23 THR A 49 -12.783 6.848 5.909 1.00 0.13 H new ATOM 679 N ALA A 50 -9.702 4.454 6.651 1.00 0.09 N ATOM 680 CA ALA A 50 -9.789 2.985 6.648 1.00 0.08 C ATOM 681 C ALA A 50 -10.307 2.489 5.326 1.00 0.08 C ATOM 682 O ALA A 50 -11.242 3.037 4.758 1.00 0.09 O ATOM 683 CB ALA A 50 -10.625 2.412 7.780 1.00 0.09 C ATOM 0 H ALA A 50 -8.882 4.793 6.148 1.00 0.09 H new ATOM 0 HA ALA A 50 -8.771 2.630 6.809 1.00 0.08 H new ATOM 0 HB1 ALA A 50 -10.639 1.325 7.707 1.00 0.09 H new ATOM 0 HB2 ALA A 50 -10.193 2.706 8.736 1.00 0.09 H new ATOM 0 HB3 ALA A 50 -11.643 2.794 7.710 1.00 0.09 H new ATOM 689 N PHE A 51 -9.650 1.452 4.843 1.00 0.08 N ATOM 690 CA PHE A 51 -10.019 0.780 3.609 1.00 0.09 C ATOM 691 C PHE A 51 -11.476 0.377 3.612 1.00 0.10 C ATOM 692 O PHE A 51 -12.181 0.565 2.624 1.00 0.10 O ATOM 693 CB PHE A 51 -9.159 -0.449 3.434 1.00 0.11 C ATOM 694 CG PHE A 51 -7.741 -0.116 3.141 1.00 0.11 C ATOM 695 CD1 PHE A 51 -7.428 0.769 2.140 1.00 0.11 C ATOM 696 CD2 PHE A 51 -6.724 -0.697 3.871 1.00 0.12 C ATOM 697 CE1 PHE A 51 -6.121 1.083 1.869 1.00 0.12 C ATOM 698 CE2 PHE A 51 -5.410 -0.394 3.606 1.00 0.13 C ATOM 699 CZ PHE A 51 -5.108 0.504 2.594 1.00 0.13 C ATOM 0 H PHE A 51 -8.834 1.046 5.302 1.00 0.08 H new ATOM 0 HA PHE A 51 -9.861 1.474 2.783 1.00 0.09 H new ATOM 0 HB2 PHE A 51 -9.207 -1.054 4.340 1.00 0.11 H new ATOM 0 HB3 PHE A 51 -9.561 -1.057 2.623 1.00 0.11 H new ATOM 0 HD1 PHE A 51 -8.218 1.222 1.560 1.00 0.11 H new ATOM 0 HD2 PHE A 51 -6.963 -1.397 4.658 1.00 0.12 H new ATOM 0 HE1 PHE A 51 -5.888 1.787 1.084 1.00 0.12 H new ATOM 0 HE2 PHE A 51 -4.619 -0.852 4.182 1.00 0.13 H new ATOM 0 HZ PHE A 51 -4.079 0.748 2.376 1.00 0.13 H new ATOM 709 N LYS A 52 -11.916 -0.183 4.727 1.00 0.11 N ATOM 710 CA LYS A 52 -13.312 -0.544 4.899 1.00 0.13 C ATOM 711 C LYS A 52 -14.199 0.650 4.607 1.00 0.12 C ATOM 712 O LYS A 52 -15.202 0.557 3.896 1.00 0.15 O ATOM 713 CB LYS A 52 -13.569 -0.969 6.337 1.00 0.17 C ATOM 714 CG LYS A 52 -12.804 -2.204 6.765 1.00 0.53 C ATOM 715 CD LYS A 52 -13.321 -2.786 8.079 1.00 0.64 C ATOM 716 CE LYS A 52 -12.983 -1.932 9.292 1.00 0.59 C ATOM 717 NZ LYS A 52 -13.753 -0.658 9.363 1.00 1.22 N ATOM 0 H LYS A 52 -11.323 -0.398 5.529 1.00 0.11 H new ATOM 0 HA LYS A 52 -13.536 -1.362 4.214 1.00 0.13 H new ATOM 0 HB2 LYS A 52 -13.307 -0.145 7.000 1.00 0.17 H new ATOM 0 HB3 LYS A 52 -14.636 -1.154 6.464 1.00 0.17 H new ATOM 0 HG2 LYS A 52 -12.875 -2.960 5.983 1.00 0.53 H new ATOM 0 HG3 LYS A 52 -11.748 -1.955 6.872 1.00 0.53 H new ATOM 0 HD2 LYS A 52 -14.403 -2.902 8.016 1.00 0.64 H new ATOM 0 HD3 LYS A 52 -12.901 -3.782 8.217 1.00 0.64 H new ATOM 0 HE2 LYS A 52 -13.172 -2.511 10.196 1.00 0.59 H new ATOM 0 HE3 LYS A 52 -11.918 -1.702 9.277 1.00 0.59 H new ATOM 0 HZ1 LYS A 52 -14.001 -0.457 10.353 1.00 1.22 H new ATOM 0 HZ2 LYS A 52 -13.174 0.119 8.986 1.00 1.22 H new ATOM 0 HZ3 LYS A 52 -14.623 -0.746 8.799 1.00 1.22 H new ATOM 731 N ASP A 53 -13.780 1.777 5.157 1.00 0.11 N ATOM 732 CA ASP A 53 -14.534 3.013 5.088 1.00 0.11 C ATOM 733 C ASP A 53 -14.351 3.675 3.728 1.00 0.10 C ATOM 734 O ASP A 53 -15.041 4.636 3.384 1.00 0.18 O ATOM 735 CB ASP A 53 -14.072 3.958 6.200 1.00 0.12 C ATOM 736 CG ASP A 53 -14.453 3.471 7.586 1.00 0.58 C ATOM 737 OD1 ASP A 53 -13.942 2.410 8.009 1.00 1.14 O ATOM 738 OD2 ASP A 53 -15.273 4.133 8.258 1.00 0.67 O ATOM 0 H ASP A 53 -12.901 1.859 5.667 1.00 0.11 H new ATOM 0 HA ASP A 53 -15.592 2.789 5.221 1.00 0.11 H new ATOM 0 HB2 ASP A 53 -12.989 4.073 6.146 1.00 0.12 H new ATOM 0 HB3 ASP A 53 -14.506 4.944 6.035 1.00 0.12 H new ATOM 743 N LEU A 54 -13.409 3.142 2.966 1.00 0.08 N ATOM 744 CA LEU A 54 -13.073 3.657 1.651 1.00 0.08 C ATOM 745 C LEU A 54 -13.863 2.942 0.571 1.00 0.08 C ATOM 746 O LEU A 54 -14.124 3.500 -0.493 1.00 0.10 O ATOM 747 CB LEU A 54 -11.572 3.486 1.405 1.00 0.08 C ATOM 748 CG LEU A 54 -10.692 4.555 2.045 1.00 0.09 C ATOM 749 CD1 LEU A 54 -9.244 4.112 2.075 1.00 0.10 C ATOM 750 CD2 LEU A 54 -10.823 5.860 1.291 1.00 0.12 C ATOM 0 H LEU A 54 -12.853 2.334 3.246 1.00 0.08 H new ATOM 0 HA LEU A 54 -13.331 4.715 1.613 1.00 0.08 H new ATOM 0 HB2 LEU A 54 -11.265 2.510 1.782 1.00 0.08 H new ATOM 0 HB3 LEU A 54 -11.392 3.484 0.330 1.00 0.08 H new ATOM 0 HG LEU A 54 -11.026 4.704 3.072 1.00 0.09 H new ATOM 0 HD11 LEU A 54 -8.635 4.890 2.536 1.00 0.10 H new ATOM 0 HD12 LEU A 54 -9.157 3.192 2.654 1.00 0.10 H new ATOM 0 HD13 LEU A 54 -8.897 3.934 1.057 1.00 0.10 H new ATOM 0 HD21 LEU A 54 -10.190 6.615 1.758 1.00 0.12 H new ATOM 0 HD22 LEU A 54 -10.512 5.715 0.256 1.00 0.12 H new ATOM 0 HD23 LEU A 54 -11.861 6.192 1.315 1.00 0.12 H new ATOM 762 N GLY A 55 -14.260 1.712 0.854 1.00 0.09 N ATOM 763 CA GLY A 55 -14.986 0.938 -0.125 1.00 0.10 C ATOM 764 C GLY A 55 -14.330 -0.393 -0.379 1.00 0.10 C ATOM 765 O GLY A 55 -14.813 -1.194 -1.178 1.00 0.15 O ATOM 0 H GLY A 55 -14.092 1.238 1.742 1.00 0.09 H new ATOM 0 HA2 GLY A 55 -16.008 0.780 0.220 1.00 0.10 H new ATOM 0 HA3 GLY A 55 -15.048 1.497 -1.058 1.00 0.10 H new ATOM 769 N ILE A 56 -13.216 -0.621 0.301 1.00 0.09 N ATOM 770 CA ILE A 56 -12.505 -1.882 0.211 1.00 0.09 C ATOM 771 C ILE A 56 -13.358 -3.026 0.768 1.00 0.14 C ATOM 772 O ILE A 56 -13.515 -3.164 1.986 1.00 0.32 O ATOM 773 CB ILE A 56 -11.169 -1.834 0.986 1.00 0.10 C ATOM 774 CG1 ILE A 56 -10.124 -0.941 0.320 1.00 0.11 C ATOM 775 CG2 ILE A 56 -10.622 -3.216 1.176 1.00 0.15 C ATOM 776 CD1 ILE A 56 -10.202 -0.892 -1.183 1.00 0.10 C ATOM 0 H ILE A 56 -12.784 0.060 0.926 1.00 0.09 H new ATOM 0 HA ILE A 56 -12.297 -2.057 -0.845 1.00 0.09 H new ATOM 0 HB ILE A 56 -11.390 -1.392 1.958 1.00 0.10 H new ATOM 0 HG12 ILE A 56 -10.231 0.072 0.709 1.00 0.11 H new ATOM 0 HG13 ILE A 56 -9.132 -1.290 0.607 1.00 0.11 H new ATOM 0 HG21 ILE A 56 -9.681 -3.163 1.724 1.00 0.15 H new ATOM 0 HG22 ILE A 56 -11.337 -3.816 1.740 1.00 0.15 H new ATOM 0 HG23 ILE A 56 -10.450 -3.676 0.203 1.00 0.15 H new ATOM 0 HD11 ILE A 56 -9.422 -0.234 -1.567 1.00 0.10 H new ATOM 0 HD12 ILE A 56 -10.062 -1.894 -1.587 1.00 0.10 H new ATOM 0 HD13 ILE A 56 -11.178 -0.512 -1.484 1.00 0.10 H new ATOM 788 N ASP A 57 -13.933 -3.825 -0.119 1.00 0.19 N ATOM 789 CA ASP A 57 -14.677 -5.000 0.309 1.00 0.28 C ATOM 790 C ASP A 57 -14.236 -6.240 -0.463 1.00 0.28 C ATOM 791 O ASP A 57 -14.794 -6.558 -1.512 1.00 0.67 O ATOM 792 CB ASP A 57 -16.181 -4.779 0.134 1.00 0.52 C ATOM 793 CG ASP A 57 -17.003 -5.836 0.845 1.00 1.48 C ATOM 794 OD1 ASP A 57 -16.944 -5.919 2.090 1.00 2.34 O ATOM 795 OD2 ASP A 57 -17.718 -6.592 0.160 1.00 1.95 O ATOM 0 H ASP A 57 -13.900 -3.684 -1.129 1.00 0.19 H new ATOM 0 HA ASP A 57 -14.466 -5.161 1.366 1.00 0.28 H new ATOM 0 HB2 ASP A 57 -16.449 -3.794 0.518 1.00 0.52 H new ATOM 0 HB3 ASP A 57 -16.426 -4.785 -0.928 1.00 0.52 H new ATOM 800 N SER A 58 -13.211 -6.912 0.065 1.00 0.23 N ATOM 801 CA SER A 58 -12.700 -8.173 -0.485 1.00 0.26 C ATOM 802 C SER A 58 -12.036 -7.995 -1.852 1.00 0.19 C ATOM 803 O SER A 58 -10.815 -8.081 -1.968 1.00 0.17 O ATOM 804 CB SER A 58 -13.806 -9.216 -0.572 1.00 0.36 C ATOM 805 OG SER A 58 -13.283 -10.497 -0.886 1.00 1.25 O ATOM 0 H SER A 58 -12.707 -6.595 0.893 1.00 0.23 H new ATOM 0 HA SER A 58 -11.932 -8.521 0.205 1.00 0.26 H new ATOM 0 HB2 SER A 58 -14.341 -9.262 0.377 1.00 0.36 H new ATOM 0 HB3 SER A 58 -14.529 -8.920 -1.332 1.00 0.36 H new ATOM 0 HG SER A 58 -14.015 -11.147 -0.934 1.00 1.25 H new ATOM 811 N LEU A 59 -12.843 -7.738 -2.874 1.00 0.22 N ATOM 812 CA LEU A 59 -12.360 -7.634 -4.250 1.00 0.20 C ATOM 813 C LEU A 59 -11.323 -6.549 -4.369 1.00 0.14 C ATOM 814 O LEU A 59 -10.223 -6.767 -4.866 1.00 0.14 O ATOM 815 CB LEU A 59 -13.492 -7.284 -5.207 1.00 0.23 C ATOM 816 CG LEU A 59 -14.528 -8.376 -5.491 1.00 0.30 C ATOM 817 CD1 LEU A 59 -15.205 -8.859 -4.220 1.00 1.12 C ATOM 818 CD2 LEU A 59 -15.556 -7.842 -6.467 1.00 1.18 C ATOM 0 H LEU A 59 -13.848 -7.596 -2.775 1.00 0.22 H new ATOM 0 HA LEU A 59 -11.935 -8.604 -4.508 1.00 0.20 H new ATOM 0 HB2 LEU A 59 -14.016 -6.416 -4.808 1.00 0.23 H new ATOM 0 HB3 LEU A 59 -13.051 -6.981 -6.157 1.00 0.23 H new ATOM 0 HG LEU A 59 -14.014 -9.234 -5.925 1.00 0.30 H new ATOM 0 HD11 LEU A 59 -15.932 -9.633 -4.467 1.00 1.12 H new ATOM 0 HD12 LEU A 59 -14.456 -9.268 -3.542 1.00 1.12 H new ATOM 0 HD13 LEU A 59 -15.713 -8.024 -3.739 1.00 1.12 H new ATOM 0 HD21 LEU A 59 -16.297 -8.614 -6.674 1.00 1.18 H new ATOM 0 HD22 LEU A 59 -16.050 -6.972 -6.035 1.00 1.18 H new ATOM 0 HD23 LEU A 59 -15.062 -7.555 -7.395 1.00 1.18 H new ATOM 830 N THR A 60 -11.679 -5.376 -3.888 1.00 0.12 N ATOM 831 CA THR A 60 -10.798 -4.239 -3.985 1.00 0.10 C ATOM 832 C THR A 60 -9.727 -4.308 -2.919 1.00 0.09 C ATOM 833 O THR A 60 -8.746 -3.578 -2.965 1.00 0.10 O ATOM 834 CB THR A 60 -11.568 -2.924 -3.883 1.00 0.12 C ATOM 835 OG1 THR A 60 -12.650 -3.071 -2.953 1.00 0.16 O ATOM 836 CG2 THR A 60 -12.090 -2.524 -5.253 1.00 0.16 C ATOM 0 H THR A 60 -12.570 -5.189 -3.428 1.00 0.12 H new ATOM 0 HA THR A 60 -10.322 -4.270 -4.965 1.00 0.10 H new ATOM 0 HB THR A 60 -10.902 -2.139 -3.524 1.00 0.12 H new ATOM 0 HG1 THR A 60 -13.073 -2.200 -2.802 1.00 0.16 H new ATOM 0 HG21 THR A 60 -12.638 -1.585 -5.174 1.00 0.16 H new ATOM 0 HG22 THR A 60 -11.252 -2.398 -5.939 1.00 0.16 H new ATOM 0 HG23 THR A 60 -12.754 -3.301 -5.630 1.00 0.16 H new ATOM 844 N ALA A 61 -9.920 -5.204 -1.965 1.00 0.09 N ATOM 845 CA ALA A 61 -8.895 -5.481 -0.979 1.00 0.09 C ATOM 846 C ALA A 61 -7.823 -6.352 -1.604 1.00 0.09 C ATOM 847 O ALA A 61 -6.635 -6.205 -1.320 1.00 0.12 O ATOM 848 CB ALA A 61 -9.484 -6.157 0.249 1.00 0.10 C ATOM 0 H ALA A 61 -10.775 -5.749 -1.855 1.00 0.09 H new ATOM 0 HA ALA A 61 -8.454 -4.539 -0.654 1.00 0.09 H new ATOM 0 HB1 ALA A 61 -8.692 -6.353 0.972 1.00 0.10 H new ATOM 0 HB2 ALA A 61 -10.233 -5.505 0.699 1.00 0.10 H new ATOM 0 HB3 ALA A 61 -9.950 -7.098 -0.042 1.00 0.10 H new ATOM 854 N LEU A 62 -8.255 -7.266 -2.463 1.00 0.10 N ATOM 855 CA LEU A 62 -7.343 -8.105 -3.198 1.00 0.11 C ATOM 856 C LEU A 62 -6.734 -7.319 -4.349 1.00 0.11 C ATOM 857 O LEU A 62 -5.552 -7.440 -4.618 1.00 0.13 O ATOM 858 CB LEU A 62 -8.073 -9.319 -3.748 1.00 0.14 C ATOM 859 CG LEU A 62 -7.257 -10.619 -3.861 1.00 0.20 C ATOM 860 CD1 LEU A 62 -5.775 -10.343 -4.060 1.00 0.53 C ATOM 861 CD2 LEU A 62 -7.480 -11.484 -2.635 1.00 0.52 C ATOM 0 H LEU A 62 -9.240 -7.439 -2.663 1.00 0.10 H new ATOM 0 HA LEU A 62 -6.553 -8.437 -2.524 1.00 0.11 H new ATOM 0 HB2 LEU A 62 -8.938 -9.513 -3.114 1.00 0.14 H new ATOM 0 HB3 LEU A 62 -8.454 -9.068 -4.738 1.00 0.14 H new ATOM 0 HG LEU A 62 -7.607 -11.155 -4.743 1.00 0.20 H new ATOM 0 HD11 LEU A 62 -5.236 -11.287 -4.135 1.00 0.53 H new ATOM 0 HD12 LEU A 62 -5.631 -9.770 -4.976 1.00 0.53 H new ATOM 0 HD13 LEU A 62 -5.394 -9.774 -3.212 1.00 0.53 H new ATOM 0 HD21 LEU A 62 -6.898 -12.401 -2.726 1.00 0.52 H new ATOM 0 HD22 LEU A 62 -7.165 -10.941 -1.744 1.00 0.52 H new ATOM 0 HD23 LEU A 62 -8.538 -11.733 -2.553 1.00 0.52 H new ATOM 873 N GLU A 63 -7.534 -6.521 -5.041 1.00 0.10 N ATOM 874 CA GLU A 63 -7.039 -5.679 -6.101 1.00 0.11 C ATOM 875 C GLU A 63 -6.068 -4.649 -5.524 1.00 0.10 C ATOM 876 O GLU A 63 -5.077 -4.279 -6.162 1.00 0.12 O ATOM 877 CB GLU A 63 -8.253 -5.032 -6.773 1.00 0.14 C ATOM 878 CG GLU A 63 -7.988 -3.683 -7.369 1.00 0.41 C ATOM 879 CD GLU A 63 -7.317 -3.738 -8.727 1.00 0.59 C ATOM 880 OE1 GLU A 63 -6.129 -4.108 -8.804 1.00 0.72 O ATOM 881 OE2 GLU A 63 -7.984 -3.411 -9.730 1.00 0.83 O ATOM 0 H GLU A 63 -8.538 -6.445 -4.879 1.00 0.10 H new ATOM 0 HA GLU A 63 -6.484 -6.247 -6.848 1.00 0.11 H new ATOM 0 HB2 GLU A 63 -8.615 -5.697 -7.557 1.00 0.14 H new ATOM 0 HB3 GLU A 63 -9.053 -4.940 -6.038 1.00 0.14 H new ATOM 0 HG2 GLU A 63 -8.931 -3.145 -7.461 1.00 0.41 H new ATOM 0 HG3 GLU A 63 -7.360 -3.111 -6.686 1.00 0.41 H new ATOM 888 N LEU A 64 -6.344 -4.214 -4.296 1.00 0.09 N ATOM 889 CA LEU A 64 -5.398 -3.404 -3.548 1.00 0.09 C ATOM 890 C LEU A 64 -4.097 -4.164 -3.409 1.00 0.12 C ATOM 891 O LEU A 64 -3.007 -3.649 -3.651 1.00 0.17 O ATOM 892 CB LEU A 64 -5.930 -3.109 -2.147 1.00 0.12 C ATOM 893 CG LEU A 64 -5.956 -1.642 -1.766 1.00 0.17 C ATOM 894 CD1 LEU A 64 -6.454 -1.481 -0.339 1.00 0.43 C ATOM 895 CD2 LEU A 64 -4.569 -1.050 -1.938 1.00 0.44 C ATOM 0 H LEU A 64 -7.215 -4.411 -3.803 1.00 0.09 H new ATOM 0 HA LEU A 64 -5.247 -2.466 -4.083 1.00 0.09 H new ATOM 0 HB2 LEU A 64 -6.942 -3.507 -2.068 1.00 0.12 H new ATOM 0 HB3 LEU A 64 -5.318 -3.646 -1.422 1.00 0.12 H new ATOM 0 HG LEU A 64 -6.643 -1.105 -2.420 1.00 0.17 H new ATOM 0 HD11 LEU A 64 -6.469 -0.423 -0.076 1.00 0.43 H new ATOM 0 HD12 LEU A 64 -7.461 -1.889 -0.257 1.00 0.43 H new ATOM 0 HD13 LEU A 64 -5.790 -2.015 0.341 1.00 0.43 H new ATOM 0 HD21 LEU A 64 -4.587 0.005 -1.664 1.00 0.44 H new ATOM 0 HD22 LEU A 64 -3.865 -1.580 -1.296 1.00 0.44 H new ATOM 0 HD23 LEU A 64 -4.257 -1.150 -2.978 1.00 0.44 H new ATOM 907 N ARG A 65 -4.261 -5.413 -3.043 1.00 0.12 N ATOM 908 CA ARG A 65 -3.149 -6.319 -2.796 1.00 0.15 C ATOM 909 C ARG A 65 -2.376 -6.548 -4.083 1.00 0.16 C ATOM 910 O ARG A 65 -1.150 -6.462 -4.117 1.00 0.19 O ATOM 911 CB ARG A 65 -3.677 -7.651 -2.221 1.00 0.18 C ATOM 912 CG ARG A 65 -2.619 -8.746 -2.051 1.00 0.33 C ATOM 913 CD ARG A 65 -2.417 -9.558 -3.328 1.00 0.43 C ATOM 914 NE ARG A 65 -1.347 -10.545 -3.196 1.00 0.78 N ATOM 915 CZ ARG A 65 -0.847 -11.254 -4.210 1.00 1.35 C ATOM 916 NH1 ARG A 65 -1.325 -11.101 -5.442 1.00 1.63 N ATOM 917 NH2 ARG A 65 0.131 -12.125 -3.990 1.00 1.72 N ATOM 0 H ARG A 65 -5.177 -5.840 -2.905 1.00 0.12 H new ATOM 0 HA ARG A 65 -2.472 -5.876 -2.065 1.00 0.15 H new ATOM 0 HB2 ARG A 65 -4.135 -7.455 -1.251 1.00 0.18 H new ATOM 0 HB3 ARG A 65 -4.464 -8.025 -2.875 1.00 0.18 H new ATOM 0 HG2 ARG A 65 -1.672 -8.292 -1.758 1.00 0.33 H new ATOM 0 HG3 ARG A 65 -2.916 -9.413 -1.242 1.00 0.33 H new ATOM 0 HD2 ARG A 65 -3.347 -10.066 -3.583 1.00 0.43 H new ATOM 0 HD3 ARG A 65 -2.186 -8.883 -4.152 1.00 0.43 H new ATOM 0 HE ARG A 65 -0.956 -10.702 -2.267 1.00 0.78 H new ATOM 0 HH11 ARG A 65 -2.080 -10.438 -5.618 1.00 1.63 H new ATOM 0 HH12 ARG A 65 -0.937 -11.647 -6.211 1.00 1.63 H new ATOM 0 HH21 ARG A 65 0.499 -12.251 -3.047 1.00 1.72 H new ATOM 0 HH22 ARG A 65 0.514 -12.668 -4.764 1.00 1.72 H new ATOM 931 N ASN A 66 -3.125 -6.838 -5.131 1.00 0.14 N ATOM 932 CA ASN A 66 -2.585 -7.103 -6.448 1.00 0.16 C ATOM 933 C ASN A 66 -1.755 -5.936 -6.956 1.00 0.16 C ATOM 934 O ASN A 66 -0.741 -6.141 -7.624 1.00 0.21 O ATOM 935 CB ASN A 66 -3.727 -7.430 -7.413 1.00 0.20 C ATOM 936 CG ASN A 66 -4.132 -8.889 -7.334 1.00 0.32 C ATOM 937 OD1 ASN A 66 -3.297 -9.761 -7.085 1.00 0.83 O ATOM 938 ND2 ASN A 66 -5.411 -9.172 -7.520 1.00 0.34 N ATOM 0 H ASN A 66 -4.142 -6.896 -5.088 1.00 0.14 H new ATOM 0 HA ASN A 66 -1.917 -7.962 -6.384 1.00 0.16 H new ATOM 0 HB2 ASN A 66 -4.587 -6.801 -7.184 1.00 0.20 H new ATOM 0 HB3 ASN A 66 -3.421 -7.193 -8.432 1.00 0.20 H new ATOM 0 HD21 ASN A 66 -5.734 -10.138 -7.459 1.00 0.34 H new ATOM 0 HD22 ASN A 66 -6.074 -8.425 -7.724 1.00 0.34 H new ATOM 945 N THR A 67 -2.169 -4.716 -6.636 1.00 0.14 N ATOM 946 CA THR A 67 -1.380 -3.557 -6.994 1.00 0.15 C ATOM 947 C THR A 67 -0.163 -3.452 -6.089 1.00 0.16 C ATOM 948 O THR A 67 0.971 -3.499 -6.551 1.00 0.21 O ATOM 949 CB THR A 67 -2.200 -2.260 -6.893 1.00 0.17 C ATOM 950 OG1 THR A 67 -3.411 -2.380 -7.659 1.00 0.22 O ATOM 951 CG2 THR A 67 -1.388 -1.065 -7.386 1.00 0.19 C ATOM 0 H THR A 67 -3.034 -4.511 -6.137 1.00 0.14 H new ATOM 0 HA THR A 67 -1.063 -3.684 -8.029 1.00 0.15 H new ATOM 0 HB THR A 67 -2.453 -2.096 -5.846 1.00 0.17 H new ATOM 0 HG1 THR A 67 -4.025 -2.994 -7.206 1.00 0.22 H new ATOM 0 HG21 THR A 67 -1.988 -0.159 -7.305 1.00 0.19 H new ATOM 0 HG22 THR A 67 -0.489 -0.960 -6.778 1.00 0.19 H new ATOM 0 HG23 THR A 67 -1.106 -1.222 -8.427 1.00 0.19 H new ATOM 959 N LEU A 68 -0.412 -3.363 -4.792 1.00 0.17 N ATOM 960 CA LEU A 68 0.641 -3.122 -3.815 1.00 0.20 C ATOM 961 C LEU A 68 1.742 -4.155 -3.858 1.00 0.20 C ATOM 962 O LEU A 68 2.917 -3.800 -3.899 1.00 0.23 O ATOM 963 CB LEU A 68 0.064 -3.088 -2.411 1.00 0.30 C ATOM 964 CG LEU A 68 -0.863 -1.924 -2.120 1.00 0.79 C ATOM 965 CD1 LEU A 68 -0.864 -1.639 -0.640 1.00 1.38 C ATOM 966 CD2 LEU A 68 -0.455 -0.684 -2.900 1.00 1.40 C ATOM 0 H LEU A 68 -1.344 -3.455 -4.387 1.00 0.17 H new ATOM 0 HA LEU A 68 1.077 -2.158 -4.078 1.00 0.20 H new ATOM 0 HB2 LEU A 68 -0.480 -4.017 -2.237 1.00 0.30 H new ATOM 0 HB3 LEU A 68 0.888 -3.062 -1.698 1.00 0.30 H new ATOM 0 HG LEU A 68 -1.870 -2.195 -2.437 1.00 0.79 H new ATOM 0 HD11 LEU A 68 -1.530 -0.802 -0.431 1.00 1.38 H new ATOM 0 HD12 LEU A 68 -1.208 -2.521 -0.100 1.00 1.38 H new ATOM 0 HD13 LEU A 68 0.146 -1.388 -0.317 1.00 1.38 H new ATOM 0 HD21 LEU A 68 -1.139 0.132 -2.669 1.00 1.40 H new ATOM 0 HD22 LEU A 68 0.559 -0.397 -2.622 1.00 1.40 H new ATOM 0 HD23 LEU A 68 -0.492 -0.898 -3.968 1.00 1.40 H new ATOM 978 N THR A 69 1.382 -5.426 -3.812 1.00 0.22 N ATOM 979 CA THR A 69 2.370 -6.485 -3.829 1.00 0.25 C ATOM 980 C THR A 69 3.201 -6.409 -5.115 1.00 0.25 C ATOM 981 O THR A 69 4.343 -6.867 -5.164 1.00 0.33 O ATOM 982 CB THR A 69 1.686 -7.872 -3.687 1.00 0.34 C ATOM 983 OG1 THR A 69 2.521 -8.770 -2.948 1.00 1.01 O ATOM 984 CG2 THR A 69 1.356 -8.482 -5.046 1.00 0.65 C ATOM 0 H THR A 69 0.415 -5.747 -3.763 1.00 0.22 H new ATOM 0 HA THR A 69 3.040 -6.355 -2.979 1.00 0.25 H new ATOM 0 HB THR A 69 0.752 -7.717 -3.148 1.00 0.34 H new ATOM 0 HG1 THR A 69 2.075 -9.639 -2.866 1.00 1.01 H new ATOM 0 HG21 THR A 69 0.879 -9.452 -4.903 1.00 0.65 H new ATOM 0 HG22 THR A 69 0.679 -7.821 -5.587 1.00 0.65 H new ATOM 0 HG23 THR A 69 2.274 -8.610 -5.620 1.00 0.65 H new ATOM 992 N HIS A 70 2.621 -5.800 -6.145 1.00 0.21 N ATOM 993 CA HIS A 70 3.315 -5.575 -7.400 1.00 0.22 C ATOM 994 C HIS A 70 4.236 -4.368 -7.272 1.00 0.21 C ATOM 995 O HIS A 70 5.349 -4.372 -7.778 1.00 0.28 O ATOM 996 CB HIS A 70 2.306 -5.334 -8.529 1.00 0.24 C ATOM 997 CG HIS A 70 2.921 -5.299 -9.893 1.00 0.30 C ATOM 998 ND1 HIS A 70 3.086 -6.423 -10.675 1.00 0.39 N ATOM 999 CD2 HIS A 70 3.419 -4.266 -10.611 1.00 0.34 C ATOM 1000 CE1 HIS A 70 3.662 -6.083 -11.813 1.00 0.45 C ATOM 1001 NE2 HIS A 70 3.872 -4.780 -11.800 1.00 0.41 N ATOM 0 H HIS A 70 1.662 -5.452 -6.130 1.00 0.21 H new ATOM 0 HA HIS A 70 3.907 -6.459 -7.636 1.00 0.22 H new ATOM 0 HB2 HIS A 70 1.550 -6.119 -8.502 1.00 0.24 H new ATOM 0 HB3 HIS A 70 1.792 -4.390 -8.348 1.00 0.24 H new ATOM 0 HD2 HIS A 70 3.454 -3.231 -10.306 1.00 0.34 H new ATOM 0 HE1 HIS A 70 3.918 -6.756 -12.618 1.00 0.45 H new ATOM 0 HE2 HIS A 70 4.302 -4.242 -12.552 1.00 0.41 H new ATOM 1010 N ASN A 71 3.749 -3.341 -6.589 1.00 0.19 N ATOM 1011 CA ASN A 71 4.482 -2.088 -6.422 1.00 0.22 C ATOM 1012 C ASN A 71 5.691 -2.277 -5.522 1.00 0.20 C ATOM 1013 O ASN A 71 6.728 -1.637 -5.706 1.00 0.25 O ATOM 1014 CB ASN A 71 3.589 -1.016 -5.786 1.00 0.32 C ATOM 1015 CG ASN A 71 2.253 -0.833 -6.477 1.00 0.61 C ATOM 1016 OD1 ASN A 71 1.267 -0.461 -5.847 1.00 1.44 O ATOM 1017 ND2 ASN A 71 2.206 -1.110 -7.764 1.00 0.22 N ATOM 0 H ASN A 71 2.836 -3.350 -6.135 1.00 0.19 H new ATOM 0 HA ASN A 71 4.802 -1.773 -7.415 1.00 0.22 H new ATOM 0 HB2 ASN A 71 3.413 -1.277 -4.742 1.00 0.32 H new ATOM 0 HB3 ASN A 71 4.122 -0.065 -5.791 1.00 0.32 H new ATOM 0 HD21 ASN A 71 1.327 -1.018 -8.274 1.00 0.22 H new ATOM 0 HD22 ASN A 71 3.048 -1.416 -8.251 1.00 0.22 H new ATOM 1024 N THR A 72 5.546 -3.154 -4.546 1.00 0.18 N ATOM 1025 CA THR A 72 6.511 -3.280 -3.484 1.00 0.19 C ATOM 1026 C THR A 72 7.280 -4.568 -3.593 1.00 0.23 C ATOM 1027 O THR A 72 8.205 -4.803 -2.829 1.00 0.25 O ATOM 1028 CB THR A 72 5.800 -3.218 -2.134 1.00 0.19 C ATOM 1029 OG1 THR A 72 4.829 -4.271 -2.065 1.00 0.21 O ATOM 1030 CG2 THR A 72 5.099 -1.876 -1.975 1.00 0.16 C ATOM 0 H THR A 72 4.756 -3.795 -4.472 1.00 0.18 H new ATOM 0 HA THR A 72 7.218 -2.455 -3.568 1.00 0.19 H new ATOM 0 HB THR A 72 6.533 -3.334 -1.336 1.00 0.19 H new ATOM 0 HG1 THR A 72 4.043 -4.026 -2.596 1.00 0.21 H new ATOM 0 HG21 THR A 72 4.595 -1.841 -1.009 1.00 0.16 H new ATOM 0 HG22 THR A 72 5.834 -1.073 -2.030 1.00 0.16 H new ATOM 0 HG23 THR A 72 4.366 -1.752 -2.772 1.00 0.16 H new ATOM 1038 N GLY A 73 6.862 -5.422 -4.511 1.00 0.27 N ATOM 1039 CA GLY A 73 7.655 -6.585 -4.833 1.00 0.35 C ATOM 1040 C GLY A 73 7.470 -7.698 -3.839 1.00 0.39 C ATOM 1041 O GLY A 73 8.125 -8.741 -3.914 1.00 0.46 O ATOM 0 H GLY A 73 5.992 -5.331 -5.036 1.00 0.27 H new ATOM 0 HA2 GLY A 73 7.386 -6.941 -5.827 1.00 0.35 H new ATOM 0 HA3 GLY A 73 8.708 -6.305 -4.869 1.00 0.35 H new ATOM 1137 N LEU A 80 -4.693 -8.796 3.940 1.00 0.32 N ATOM 1138 CA LEU A 80 -3.722 -7.750 4.225 1.00 0.32 C ATOM 1139 C LEU A 80 -4.442 -6.480 4.651 1.00 0.22 C ATOM 1140 O LEU A 80 -3.972 -5.750 5.518 1.00 0.21 O ATOM 1141 CB LEU A 80 -2.850 -7.488 2.993 1.00 0.43 C ATOM 1142 CG LEU A 80 -1.656 -6.561 3.225 1.00 1.21 C ATOM 1143 CD1 LEU A 80 -0.713 -7.159 4.256 1.00 1.91 C ATOM 1144 CD2 LEU A 80 -0.922 -6.298 1.919 1.00 1.97 C ATOM 0 HA LEU A 80 -3.075 -8.075 5.040 1.00 0.32 H new ATOM 0 HB2 LEU A 80 -2.481 -8.443 2.619 1.00 0.43 H new ATOM 0 HB3 LEU A 80 -3.475 -7.060 2.210 1.00 0.43 H new ATOM 0 HG LEU A 80 -2.027 -5.610 3.607 1.00 1.21 H new ATOM 0 HD11 LEU A 80 0.131 -6.487 4.410 1.00 1.91 H new ATOM 0 HD12 LEU A 80 -1.244 -7.296 5.198 1.00 1.91 H new ATOM 0 HD13 LEU A 80 -0.349 -8.123 3.901 1.00 1.91 H new ATOM 0 HD21 LEU A 80 -0.076 -5.637 2.104 1.00 1.97 H new ATOM 0 HD22 LEU A 80 -0.562 -7.241 1.508 1.00 1.97 H new ATOM 0 HD23 LEU A 80 -1.601 -5.828 1.208 1.00 1.97 H new ATOM 1156 N ILE A 81 -5.595 -6.236 4.041 1.00 0.18 N ATOM 1157 CA ILE A 81 -6.440 -5.105 4.421 1.00 0.13 C ATOM 1158 C ILE A 81 -7.053 -5.360 5.790 1.00 0.15 C ATOM 1159 O ILE A 81 -7.303 -4.445 6.567 1.00 0.16 O ATOM 1160 CB ILE A 81 -7.570 -4.863 3.389 1.00 0.12 C ATOM 1161 CG1 ILE A 81 -6.993 -4.725 1.994 1.00 0.13 C ATOM 1162 CG2 ILE A 81 -8.348 -3.606 3.706 1.00 0.13 C ATOM 1163 CD1 ILE A 81 -5.814 -3.804 1.937 1.00 0.13 C ATOM 0 H ILE A 81 -5.969 -6.804 3.281 1.00 0.18 H new ATOM 0 HA ILE A 81 -5.812 -4.215 4.451 1.00 0.13 H new ATOM 0 HB ILE A 81 -8.238 -5.723 3.439 1.00 0.12 H new ATOM 0 HG12 ILE A 81 -6.696 -5.709 1.631 1.00 0.13 H new ATOM 0 HG13 ILE A 81 -7.768 -4.357 1.321 1.00 0.13 H new ATOM 0 HG21 ILE A 81 -9.133 -3.467 2.962 1.00 0.13 H new ATOM 0 HG22 ILE A 81 -8.797 -3.696 4.695 1.00 0.13 H new ATOM 0 HG23 ILE A 81 -7.676 -2.748 3.689 1.00 0.13 H new ATOM 0 HD11 ILE A 81 -5.446 -3.747 0.913 1.00 0.13 H new ATOM 0 HD12 ILE A 81 -6.112 -2.810 2.271 1.00 0.13 H new ATOM 0 HD13 ILE A 81 -5.024 -4.183 2.585 1.00 0.13 H new ATOM 1175 N PHE A 82 -7.291 -6.627 6.065 1.00 0.20 N ATOM 1176 CA PHE A 82 -7.849 -7.051 7.330 1.00 0.25 C ATOM 1177 C PHE A 82 -6.819 -6.924 8.455 1.00 0.25 C ATOM 1178 O PHE A 82 -7.174 -6.661 9.603 1.00 0.30 O ATOM 1179 CB PHE A 82 -8.351 -8.489 7.195 1.00 0.32 C ATOM 1180 CG PHE A 82 -9.477 -8.644 6.202 1.00 0.36 C ATOM 1181 CD1 PHE A 82 -10.737 -9.021 6.628 1.00 0.46 C ATOM 1182 CD2 PHE A 82 -9.279 -8.403 4.845 1.00 0.34 C ATOM 1183 CE1 PHE A 82 -11.775 -9.160 5.728 1.00 0.52 C ATOM 1184 CE2 PHE A 82 -10.313 -8.540 3.943 1.00 0.40 C ATOM 1185 CZ PHE A 82 -11.564 -8.918 4.384 1.00 0.49 C ATOM 0 H PHE A 82 -7.102 -7.391 5.416 1.00 0.20 H new ATOM 0 HA PHE A 82 -8.686 -6.404 7.591 1.00 0.25 H new ATOM 0 HB2 PHE A 82 -7.521 -9.128 6.894 1.00 0.32 H new ATOM 0 HB3 PHE A 82 -8.687 -8.841 8.170 1.00 0.32 H new ATOM 0 HD1 PHE A 82 -10.912 -9.209 7.677 1.00 0.46 H new ATOM 0 HD2 PHE A 82 -8.302 -8.105 4.494 1.00 0.34 H new ATOM 0 HE1 PHE A 82 -12.753 -9.458 6.075 1.00 0.52 H new ATOM 0 HE2 PHE A 82 -10.144 -8.352 2.893 1.00 0.40 H new ATOM 0 HZ PHE A 82 -12.377 -9.025 3.681 1.00 0.49 H new ATOM 1195 N ASP A 83 -5.544 -7.100 8.119 1.00 0.23 N ATOM 1196 CA ASP A 83 -4.465 -6.930 9.092 1.00 0.25 C ATOM 1197 C ASP A 83 -4.048 -5.463 9.169 1.00 0.24 C ATOM 1198 O ASP A 83 -3.631 -4.971 10.217 1.00 0.38 O ATOM 1199 CB ASP A 83 -3.257 -7.797 8.717 1.00 0.29 C ATOM 1200 CG ASP A 83 -2.200 -7.838 9.809 1.00 0.34 C ATOM 1201 OD1 ASP A 83 -2.490 -8.352 10.913 1.00 0.48 O ATOM 1202 OD2 ASP A 83 -1.074 -7.355 9.573 1.00 0.47 O ATOM 0 H ASP A 83 -5.232 -7.360 7.183 1.00 0.23 H new ATOM 0 HA ASP A 83 -4.832 -7.247 10.068 1.00 0.25 H new ATOM 0 HB2 ASP A 83 -3.595 -8.812 8.507 1.00 0.29 H new ATOM 0 HB3 ASP A 83 -2.811 -7.413 7.800 1.00 0.29 H new ATOM 1207 N HIS A 84 -4.169 -4.770 8.044 1.00 0.14 N ATOM 1208 CA HIS A 84 -3.818 -3.357 7.953 1.00 0.12 C ATOM 1209 C HIS A 84 -4.951 -2.586 7.292 1.00 0.11 C ATOM 1210 O HIS A 84 -4.992 -2.461 6.071 1.00 0.14 O ATOM 1211 CB HIS A 84 -2.539 -3.181 7.142 1.00 0.14 C ATOM 1212 CG HIS A 84 -1.316 -3.710 7.819 1.00 0.19 C ATOM 1213 ND1 HIS A 84 -0.505 -2.946 8.627 1.00 0.22 N ATOM 1214 CD2 HIS A 84 -0.766 -4.943 7.797 1.00 0.25 C ATOM 1215 CE1 HIS A 84 0.492 -3.684 9.069 1.00 0.27 C ATOM 1216 NE2 HIS A 84 0.360 -4.902 8.583 1.00 0.29 N ATOM 0 H HIS A 84 -4.512 -5.170 7.171 1.00 0.14 H new ATOM 0 HA HIS A 84 -3.655 -2.971 8.959 1.00 0.12 H new ATOM 0 HB2 HIS A 84 -2.657 -3.683 6.182 1.00 0.14 H new ATOM 0 HB3 HIS A 84 -2.396 -2.121 6.932 1.00 0.14 H new ATOM 0 HD2 HIS A 84 -1.142 -5.802 7.261 1.00 0.25 H new ATOM 0 HE1 HIS A 84 1.285 -3.348 9.721 1.00 0.27 H new ATOM 0 HE2 HIS A 84 0.990 -5.685 8.761 1.00 0.29 H new ATOM 1225 N PRO A 85 -5.878 -2.050 8.089 1.00 0.10 N ATOM 1226 CA PRO A 85 -7.138 -1.521 7.581 1.00 0.09 C ATOM 1227 C PRO A 85 -7.106 -0.065 7.123 1.00 0.08 C ATOM 1228 O PRO A 85 -8.150 0.484 6.785 1.00 0.09 O ATOM 1229 CB PRO A 85 -8.054 -1.672 8.790 1.00 0.12 C ATOM 1230 CG PRO A 85 -7.158 -1.435 9.959 1.00 0.14 C ATOM 1231 CD PRO A 85 -5.794 -1.942 9.560 1.00 0.13 C ATOM 0 HA PRO A 85 -7.443 -2.049 6.678 1.00 0.09 H new ATOM 0 HB2 PRO A 85 -8.872 -0.952 8.763 1.00 0.12 H new ATOM 0 HB3 PRO A 85 -8.504 -2.664 8.828 1.00 0.12 H new ATOM 0 HG2 PRO A 85 -7.120 -0.375 10.211 1.00 0.14 H new ATOM 0 HG3 PRO A 85 -7.524 -1.959 10.842 1.00 0.14 H new ATOM 0 HD2 PRO A 85 -5.006 -1.255 9.867 1.00 0.13 H new ATOM 0 HD3 PRO A 85 -5.574 -2.905 10.020 1.00 0.13 H new ATOM 1239 N THR A 86 -5.948 0.580 7.093 1.00 0.07 N ATOM 1240 CA THR A 86 -5.883 1.948 6.598 1.00 0.07 C ATOM 1241 C THR A 86 -4.765 2.098 5.570 1.00 0.07 C ATOM 1242 O THR A 86 -3.821 1.307 5.584 1.00 0.07 O ATOM 1243 CB THR A 86 -5.665 2.966 7.736 1.00 0.08 C ATOM 1244 OG1 THR A 86 -4.417 2.717 8.393 1.00 0.09 O ATOM 1245 CG2 THR A 86 -6.791 2.912 8.756 1.00 0.09 C ATOM 0 H THR A 86 -5.057 0.188 7.399 1.00 0.07 H new ATOM 0 HA THR A 86 -6.844 2.158 6.129 1.00 0.07 H new ATOM 0 HB THR A 86 -5.653 3.960 7.288 1.00 0.08 H new ATOM 0 HG1 THR A 86 -4.290 3.371 9.112 1.00 0.09 H new ATOM 0 HG21 THR A 86 -6.604 3.642 9.543 1.00 0.09 H new ATOM 0 HG22 THR A 86 -7.737 3.141 8.266 1.00 0.09 H new ATOM 0 HG23 THR A 86 -6.840 1.914 9.191 1.00 0.09 H new ATOM 1253 N PRO A 87 -4.851 3.077 4.641 1.00 0.08 N ATOM 1254 CA PRO A 87 -3.761 3.343 3.696 1.00 0.09 C ATOM 1255 C PRO A 87 -2.444 3.588 4.422 1.00 0.09 C ATOM 1256 O PRO A 87 -1.376 3.217 3.935 1.00 0.11 O ATOM 1257 CB PRO A 87 -4.220 4.582 2.929 1.00 0.09 C ATOM 1258 CG PRO A 87 -5.703 4.581 3.068 1.00 0.09 C ATOM 1259 CD PRO A 87 -6.006 3.960 4.407 1.00 0.08 C ATOM 0 HA PRO A 87 -3.570 2.498 3.035 1.00 0.09 H new ATOM 0 HB2 PRO A 87 -3.783 5.490 3.345 1.00 0.09 H new ATOM 0 HB3 PRO A 87 -3.920 4.534 1.882 1.00 0.09 H new ATOM 0 HG2 PRO A 87 -6.099 5.595 3.012 1.00 0.09 H new ATOM 0 HG3 PRO A 87 -6.168 4.013 2.262 1.00 0.09 H new ATOM 0 HD2 PRO A 87 -6.100 4.714 5.188 1.00 0.08 H new ATOM 0 HD3 PRO A 87 -6.942 3.402 4.389 1.00 0.08 H new ATOM 1267 N HIS A 88 -2.538 4.199 5.599 1.00 0.09 N ATOM 1268 CA HIS A 88 -1.394 4.334 6.489 1.00 0.09 C ATOM 1269 C HIS A 88 -0.899 2.948 6.889 1.00 0.08 C ATOM 1270 O HIS A 88 0.272 2.634 6.723 1.00 0.09 O ATOM 1271 CB HIS A 88 -1.789 5.149 7.728 1.00 0.12 C ATOM 1272 CG HIS A 88 -0.669 5.398 8.695 1.00 0.19 C ATOM 1273 ND1 HIS A 88 -0.532 5.044 9.995 1.00 0.28 N flip ATOM 1274 CD2 HIS A 88 0.481 6.089 8.369 1.00 0.23 C flip ATOM 1275 CE1 HIS A 88 0.681 5.518 10.421 1.00 0.33 C flip ATOM 1276 NE2 HIS A 88 1.273 6.144 9.424 1.00 0.30 N flip ATOM 0 H HIS A 88 -3.400 4.610 5.958 1.00 0.09 H new ATOM 0 HA HIS A 88 -0.589 4.861 5.976 1.00 0.09 H new ATOM 0 HB2 HIS A 88 -2.191 6.109 7.403 1.00 0.12 H new ATOM 0 HB3 HIS A 88 -2.592 4.628 8.249 1.00 0.12 H new ATOM 0 HD1 HIS A 88 -1.207 4.521 10.554 1.00 0.28 H new ATOM 0 HD2 HIS A 88 0.699 6.518 7.402 1.00 0.23 H new ATOM 0 HE1 HIS A 88 1.087 5.398 11.415 1.00 0.33 H new ATOM 1285 N ALA A 89 -1.817 2.122 7.380 1.00 0.09 N ATOM 1286 CA ALA A 89 -1.503 0.767 7.835 1.00 0.10 C ATOM 1287 C ALA A 89 -0.830 -0.079 6.757 1.00 0.09 C ATOM 1288 O ALA A 89 0.244 -0.630 6.990 1.00 0.10 O ATOM 1289 CB ALA A 89 -2.763 0.073 8.309 1.00 0.12 C ATOM 0 H ALA A 89 -2.802 2.371 7.475 1.00 0.09 H new ATOM 0 HA ALA A 89 -0.795 0.868 8.658 1.00 0.10 H new ATOM 0 HB1 ALA A 89 -2.519 -0.935 8.645 1.00 0.12 H new ATOM 0 HB2 ALA A 89 -3.200 0.635 9.134 1.00 0.12 H new ATOM 0 HB3 ALA A 89 -3.479 0.018 7.489 1.00 0.12 H new ATOM 1295 N LEU A 90 -1.477 -0.224 5.601 1.00 0.10 N ATOM 1296 CA LEU A 90 -0.904 -0.992 4.494 1.00 0.11 C ATOM 1297 C LEU A 90 0.477 -0.485 4.159 1.00 0.11 C ATOM 1298 O LEU A 90 1.396 -1.263 3.888 1.00 0.12 O ATOM 1299 CB LEU A 90 -1.782 -0.875 3.255 1.00 0.13 C ATOM 1300 CG LEU A 90 -2.222 -2.198 2.628 1.00 0.25 C ATOM 1301 CD1 LEU A 90 -2.857 -3.103 3.661 1.00 0.73 C ATOM 1302 CD2 LEU A 90 -3.202 -1.944 1.500 1.00 0.68 C ATOM 0 H LEU A 90 -2.394 0.178 5.406 1.00 0.10 H new ATOM 0 HA LEU A 90 -0.846 -2.035 4.805 1.00 0.11 H new ATOM 0 HB2 LEU A 90 -2.673 -0.304 3.516 1.00 0.13 H new ATOM 0 HB3 LEU A 90 -1.243 -0.299 2.503 1.00 0.13 H new ATOM 0 HG LEU A 90 -1.336 -2.693 2.231 1.00 0.25 H new ATOM 0 HD11 LEU A 90 -3.161 -4.037 3.189 1.00 0.73 H new ATOM 0 HD12 LEU A 90 -2.137 -3.314 4.452 1.00 0.73 H new ATOM 0 HD13 LEU A 90 -3.731 -2.611 4.088 1.00 0.73 H new ATOM 0 HD21 LEU A 90 -3.507 -2.894 1.062 1.00 0.68 H new ATOM 0 HD22 LEU A 90 -4.078 -1.426 1.889 1.00 0.68 H new ATOM 0 HD23 LEU A 90 -2.726 -1.329 0.736 1.00 0.68 H new ATOM 1314 N THR A 91 0.611 0.826 4.187 1.00 0.11 N ATOM 1315 CA THR A 91 1.877 1.461 3.940 1.00 0.12 C ATOM 1316 C THR A 91 2.904 1.020 4.979 1.00 0.12 C ATOM 1317 O THR A 91 4.015 0.614 4.639 1.00 0.13 O ATOM 1318 CB THR A 91 1.729 2.996 3.961 1.00 0.12 C ATOM 1319 OG1 THR A 91 1.048 3.442 2.785 1.00 0.13 O ATOM 1320 CG2 THR A 91 3.073 3.688 4.089 1.00 0.13 C ATOM 0 H THR A 91 -0.154 1.472 4.381 1.00 0.11 H new ATOM 0 HA THR A 91 2.223 1.159 2.952 1.00 0.12 H new ATOM 0 HB THR A 91 1.139 3.261 4.838 1.00 0.12 H new ATOM 0 HG1 THR A 91 0.081 3.345 2.910 1.00 0.13 H new ATOM 0 HG21 THR A 91 2.927 4.768 4.100 1.00 0.13 H new ATOM 0 HG22 THR A 91 3.555 3.378 5.016 1.00 0.13 H new ATOM 0 HG23 THR A 91 3.704 3.416 3.243 1.00 0.13 H new ATOM 1328 N GLN A 92 2.505 1.092 6.246 1.00 0.11 N ATOM 1329 CA GLN A 92 3.336 0.654 7.360 1.00 0.12 C ATOM 1330 C GLN A 92 3.836 -0.768 7.136 1.00 0.13 C ATOM 1331 O GLN A 92 4.997 -1.079 7.398 1.00 0.16 O ATOM 1332 CB GLN A 92 2.529 0.724 8.658 1.00 0.12 C ATOM 1333 CG GLN A 92 2.013 2.113 8.984 1.00 0.16 C ATOM 1334 CD GLN A 92 1.317 2.170 10.327 1.00 0.47 C ATOM 1335 OE1 GLN A 92 0.109 1.938 10.424 1.00 1.42 O ATOM 1336 NE2 GLN A 92 2.063 2.491 11.369 1.00 1.06 N ATOM 0 H GLN A 92 1.595 1.456 6.528 1.00 0.11 H new ATOM 0 HA GLN A 92 4.201 1.313 7.431 1.00 0.12 H new ATOM 0 HB2 GLN A 92 1.683 0.040 8.586 1.00 0.12 H new ATOM 0 HB3 GLN A 92 3.152 0.375 9.482 1.00 0.12 H new ATOM 0 HG2 GLN A 92 2.845 2.817 8.979 1.00 0.16 H new ATOM 0 HG3 GLN A 92 1.320 2.432 8.205 1.00 0.16 H new ATOM 0 HE21 GLN A 92 3.059 2.675 11.246 1.00 1.06 H new ATOM 0 HE22 GLN A 92 1.643 2.555 12.296 1.00 1.06 H new ATOM 1345 N HIS A 93 2.949 -1.618 6.635 1.00 0.14 N ATOM 1346 CA HIS A 93 3.291 -2.999 6.324 1.00 0.17 C ATOM 1347 C HIS A 93 4.459 -3.065 5.343 1.00 0.19 C ATOM 1348 O HIS A 93 5.491 -3.649 5.647 1.00 0.21 O ATOM 1349 CB HIS A 93 2.065 -3.728 5.754 1.00 0.20 C ATOM 1350 CG HIS A 93 2.363 -5.067 5.143 1.00 0.27 C ATOM 1351 ND1 HIS A 93 2.463 -5.438 3.844 1.00 0.31 N flip ATOM 1352 CD2 HIS A 93 2.597 -6.207 5.881 1.00 0.36 C flip ATOM 1353 CE1 HIS A 93 2.752 -6.778 3.823 1.00 0.38 C flip ATOM 1354 NE2 HIS A 93 2.827 -7.218 5.066 1.00 0.41 N flip ATOM 0 H HIS A 93 1.980 -1.372 6.434 1.00 0.14 H new ATOM 0 HA HIS A 93 3.599 -3.494 7.245 1.00 0.17 H new ATOM 0 HB2 HIS A 93 1.335 -3.862 6.552 1.00 0.20 H new ATOM 0 HB3 HIS A 93 1.600 -3.094 4.999 1.00 0.20 H new ATOM 0 HD2 HIS A 93 2.593 -6.264 6.960 1.00 0.36 H new ATOM 0 HE1 HIS A 93 2.895 -7.376 2.935 1.00 0.38 H new ATOM 0 HE2 HIS A 93 3.029 -8.177 5.348 1.00 0.41 H new ATOM 1363 N LEU A 94 4.307 -2.440 4.184 1.00 0.18 N ATOM 1364 CA LEU A 94 5.313 -2.535 3.134 1.00 0.21 C ATOM 1365 C LEU A 94 6.551 -1.717 3.481 1.00 0.22 C ATOM 1366 O LEU A 94 7.649 -2.042 3.044 1.00 0.31 O ATOM 1367 CB LEU A 94 4.704 -2.073 1.811 1.00 0.19 C ATOM 1368 CG LEU A 94 3.467 -2.868 1.381 1.00 0.21 C ATOM 1369 CD1 LEU A 94 2.673 -2.127 0.333 1.00 0.21 C ATOM 1370 CD2 LEU A 94 3.863 -4.238 0.848 1.00 0.27 C ATOM 0 H LEU A 94 3.500 -1.863 3.947 1.00 0.18 H new ATOM 0 HA LEU A 94 5.631 -3.573 3.039 1.00 0.21 H new ATOM 0 HB2 LEU A 94 4.435 -1.020 1.895 1.00 0.19 H new ATOM 0 HB3 LEU A 94 5.460 -2.147 1.030 1.00 0.19 H new ATOM 0 HG LEU A 94 2.841 -2.995 2.264 1.00 0.21 H new ATOM 0 HD11 LEU A 94 1.802 -2.719 0.050 1.00 0.21 H new ATOM 0 HD12 LEU A 94 2.345 -1.168 0.735 1.00 0.21 H new ATOM 0 HD13 LEU A 94 3.297 -1.958 -0.544 1.00 0.21 H new ATOM 0 HD21 LEU A 94 2.969 -4.784 0.549 1.00 0.27 H new ATOM 0 HD22 LEU A 94 4.520 -4.117 -0.014 1.00 0.27 H new ATOM 0 HD23 LEU A 94 4.385 -4.794 1.627 1.00 0.27 H new ATOM 1382 N HIS A 95 6.384 -0.697 4.318 1.00 0.18 N ATOM 1383 CA HIS A 95 7.508 0.145 4.726 1.00 0.20 C ATOM 1384 C HIS A 95 8.349 -0.601 5.749 1.00 0.26 C ATOM 1385 O HIS A 95 9.548 -0.372 5.874 1.00 0.39 O ATOM 1386 CB HIS A 95 7.018 1.471 5.327 1.00 0.20 C ATOM 1387 CG HIS A 95 8.123 2.456 5.583 1.00 0.25 C ATOM 1388 ND1 HIS A 95 8.811 2.514 6.773 1.00 0.37 N ATOM 1389 CD2 HIS A 95 8.677 3.406 4.788 1.00 0.26 C ATOM 1390 CE1 HIS A 95 9.738 3.446 6.701 1.00 0.43 C ATOM 1391 NE2 HIS A 95 9.684 4.004 5.507 1.00 0.36 N ATOM 0 H HIS A 95 5.487 -0.433 4.726 1.00 0.18 H new ATOM 0 HA HIS A 95 8.108 0.373 3.845 1.00 0.20 H new ATOM 0 HB2 HIS A 95 6.290 1.920 4.651 1.00 0.20 H new ATOM 0 HB3 HIS A 95 6.499 1.267 6.264 1.00 0.20 H new ATOM 0 HD1 HIS A 95 8.631 1.925 7.586 1.00 0.37 H new ATOM 0 HD2 HIS A 95 8.381 3.647 3.778 1.00 0.26 H new ATOM 0 HE1 HIS A 95 10.428 3.710 7.489 1.00 0.43 H new ATOM 1400 N THR A 96 7.708 -1.509 6.465 1.00 0.22 N ATOM 1401 CA THR A 96 8.375 -2.321 7.446 1.00 0.27 C ATOM 1402 C THR A 96 8.949 -3.564 6.771 1.00 0.32 C ATOM 1403 O THR A 96 10.069 -3.987 7.053 1.00 0.40 O ATOM 1404 CB THR A 96 7.370 -2.706 8.556 1.00 0.35 C ATOM 1405 OG1 THR A 96 7.457 -1.785 9.650 1.00 0.62 O ATOM 1406 CG2 THR A 96 7.576 -4.126 9.040 1.00 0.31 C ATOM 0 H THR A 96 6.710 -1.698 6.376 1.00 0.22 H new ATOM 0 HA THR A 96 9.197 -1.766 7.899 1.00 0.27 H new ATOM 0 HB THR A 96 6.370 -2.652 8.125 1.00 0.35 H new ATOM 0 HG1 THR A 96 6.814 -2.040 10.344 1.00 0.62 H new ATOM 0 HG21 THR A 96 6.849 -4.354 9.819 1.00 0.31 H new ATOM 0 HG22 THR A 96 7.444 -4.817 8.207 1.00 0.31 H new ATOM 0 HG23 THR A 96 8.584 -4.231 9.442 1.00 0.31 H new ATOM 1414 N ARG A 97 8.177 -4.123 5.846 1.00 0.34 N ATOM 1415 CA ARG A 97 8.562 -5.339 5.152 1.00 0.45 C ATOM 1416 C ARG A 97 9.739 -5.118 4.217 1.00 0.57 C ATOM 1417 O ARG A 97 10.390 -6.074 3.810 1.00 0.67 O ATOM 1418 CB ARG A 97 7.377 -5.897 4.377 1.00 0.58 C ATOM 1419 CG ARG A 97 6.302 -6.469 5.264 1.00 1.52 C ATOM 1420 CD ARG A 97 6.751 -7.742 5.942 1.00 2.27 C ATOM 1421 NE ARG A 97 7.009 -8.817 4.983 1.00 3.09 N ATOM 1422 CZ ARG A 97 6.595 -10.077 5.145 1.00 3.77 C ATOM 1423 NH1 ARG A 97 5.895 -10.424 6.218 1.00 3.78 N ATOM 1424 NH2 ARG A 97 6.883 -10.995 4.228 1.00 4.68 N ATOM 0 H ARG A 97 7.273 -3.747 5.560 1.00 0.34 H new ATOM 0 HA ARG A 97 8.876 -6.059 5.908 1.00 0.45 H new ATOM 0 HB2 ARG A 97 6.948 -5.105 3.762 1.00 0.58 H new ATOM 0 HB3 ARG A 97 7.729 -6.673 3.697 1.00 0.58 H new ATOM 0 HG2 ARG A 97 6.025 -5.734 6.019 1.00 1.52 H new ATOM 0 HG3 ARG A 97 5.410 -6.669 4.671 1.00 1.52 H new ATOM 0 HD2 ARG A 97 7.656 -7.546 6.517 1.00 2.27 H new ATOM 0 HD3 ARG A 97 5.987 -8.064 6.649 1.00 2.27 H new ATOM 0 HE ARG A 97 7.537 -8.591 4.140 1.00 3.09 H new ATOM 0 HH11 ARG A 97 5.669 -9.726 6.927 1.00 3.78 H new ATOM 0 HH12 ARG A 97 5.583 -11.388 6.333 1.00 3.78 H new ATOM 0 HH21 ARG A 97 7.420 -10.738 3.400 1.00 4.68 H new ATOM 0 HH22 ARG A 97 6.567 -11.957 4.352 1.00 4.68 H new