USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 349 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 28 GLN : amide:sc= -0.945 K(o=-0.95,f=0) USER MOD Single : A 32 TYR OH : rot -156:sc= 0.00215 USER MOD Single : A 34 CYS SG : rot 180:sc= -2.99! USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 42 MET CE :methyl 133:sc= -2.21! (180deg=-4.93!) USER MOD Single : A 45 SER OG : rot 180:sc=0.000298 USER MOD Single : A 56 CYS SG : rot 180:sc= 1.18 USER MOD Single : A 57 LYS NZ :NH3+ -163:sc= 1.01 (180deg=0.399) USER MOD Single : A 59 CYS SG : rot 177:sc= -1.54 USER MOD Single : A 62 GLN : amide:sc= -0.504 X(o=-0.5,f=-0.41) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 168:sc= 0.947 (180deg=0.835) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 28 -8.630 5.315 -6.924 1.00 0.85 N ATOM 2 CA GLN A 28 -8.763 3.936 -6.397 1.00 0.69 C ATOM 3 C GLN A 28 -7.422 3.211 -6.471 1.00 0.59 C ATOM 4 O GLN A 28 -7.211 2.331 -7.306 1.00 0.59 O ATOM 5 CB GLN A 28 -9.851 3.169 -7.166 1.00 0.73 C ATOM 6 CG GLN A 28 -9.676 3.170 -8.681 1.00 1.19 C ATOM 7 CD GLN A 28 -10.770 2.404 -9.404 1.00 1.20 C ATOM 8 OE1 GLN A 28 -10.537 1.812 -10.457 1.00 1.57 O ATOM 9 NE2 GLN A 28 -11.974 2.416 -8.855 1.00 1.70 N ATOM 0 HA GLN A 28 -9.065 3.986 -5.351 1.00 0.69 H new ATOM 0 HB2 GLN A 28 -9.866 2.137 -6.816 1.00 0.73 H new ATOM 0 HB3 GLN A 28 -10.822 3.602 -6.925 1.00 0.73 H new ATOM 0 HG2 GLN A 28 -9.663 4.199 -9.039 1.00 1.19 H new ATOM 0 HG3 GLN A 28 -8.709 2.734 -8.930 1.00 1.19 H new ATOM 0 HE21 GLN A 28 -12.131 2.917 -7.981 1.00 1.70 H new ATOM 0 HE22 GLN A 28 -12.745 1.924 -9.306 1.00 1.70 H new ATOM 20 N ALA A 29 -6.498 3.613 -5.611 1.00 0.55 N ATOM 21 CA ALA A 29 -5.187 2.991 -5.557 1.00 0.47 C ATOM 22 C ALA A 29 -4.696 2.895 -4.124 1.00 0.40 C ATOM 23 O ALA A 29 -4.820 3.855 -3.361 1.00 0.52 O ATOM 24 CB ALA A 29 -4.201 3.781 -6.394 1.00 0.55 C ATOM 0 H ALA A 29 -6.634 4.369 -4.940 1.00 0.55 H new ATOM 0 HA ALA A 29 -5.268 1.982 -5.961 1.00 0.47 H new ATOM 0 HB1 ALA A 29 -3.221 3.306 -6.347 1.00 0.55 H new ATOM 0 HB2 ALA A 29 -4.542 3.808 -7.429 1.00 0.55 H new ATOM 0 HB3 ALA A 29 -4.130 4.798 -6.009 1.00 0.55 H new ATOM 30 N VAL A 30 -4.157 1.743 -3.757 1.00 0.27 N ATOM 31 CA VAL A 30 -3.572 1.575 -2.436 1.00 0.21 C ATOM 32 C VAL A 30 -2.160 2.149 -2.427 1.00 0.22 C ATOM 33 O VAL A 30 -1.420 2.014 -3.404 1.00 0.33 O ATOM 34 CB VAL A 30 -3.536 0.094 -1.995 1.00 0.17 C ATOM 35 CG1 VAL A 30 -4.913 -0.536 -2.107 1.00 0.15 C ATOM 36 CG2 VAL A 30 -2.525 -0.696 -2.805 1.00 0.24 C ATOM 0 H VAL A 30 -4.112 0.915 -4.351 1.00 0.27 H new ATOM 0 HA VAL A 30 -4.202 2.111 -1.726 1.00 0.21 H new ATOM 0 HB VAL A 30 -3.227 0.068 -0.950 1.00 0.17 H new ATOM 0 HG11 VAL A 30 -4.863 -1.578 -1.791 1.00 0.15 H new ATOM 0 HG12 VAL A 30 -5.613 0.003 -1.469 1.00 0.15 H new ATOM 0 HG13 VAL A 30 -5.253 -0.486 -3.141 1.00 0.15 H new ATOM 0 HG21 VAL A 30 -2.523 -1.734 -2.472 1.00 0.24 H new ATOM 0 HG22 VAL A 30 -2.792 -0.655 -3.861 1.00 0.24 H new ATOM 0 HG23 VAL A 30 -1.532 -0.268 -2.665 1.00 0.24 H new ATOM 46 N GLU A 31 -1.792 2.803 -1.340 1.00 0.15 N ATOM 47 CA GLU A 31 -0.489 3.437 -1.250 1.00 0.18 C ATOM 48 C GLU A 31 0.353 2.819 -0.141 1.00 0.11 C ATOM 49 O GLU A 31 -0.100 2.663 0.991 1.00 0.16 O ATOM 50 CB GLU A 31 -0.651 4.937 -1.019 1.00 0.30 C ATOM 51 CG GLU A 31 -1.331 5.656 -2.175 1.00 1.31 C ATOM 52 CD GLU A 31 -1.415 7.155 -1.973 1.00 1.37 C ATOM 53 OE1 GLU A 31 -2.304 7.612 -1.222 1.00 1.60 O ATOM 54 OE2 GLU A 31 -0.599 7.889 -2.572 1.00 1.74 O ATOM 0 H GLU A 31 -2.375 2.909 -0.510 1.00 0.15 H new ATOM 0 HA GLU A 31 0.032 3.275 -2.194 1.00 0.18 H new ATOM 0 HB2 GLU A 31 -1.231 5.097 -0.110 1.00 0.30 H new ATOM 0 HB3 GLU A 31 0.331 5.380 -0.853 1.00 0.30 H new ATOM 0 HG2 GLU A 31 -0.785 5.449 -3.096 1.00 1.31 H new ATOM 0 HG3 GLU A 31 -2.337 5.255 -2.304 1.00 1.31 H new ATOM 61 N TYR A 32 1.580 2.465 -0.481 1.00 0.15 N ATOM 62 CA TYR A 32 2.516 1.913 0.484 1.00 0.14 C ATOM 63 C TYR A 32 3.707 2.846 0.638 1.00 0.15 C ATOM 64 O TYR A 32 4.161 3.444 -0.335 1.00 0.18 O ATOM 65 CB TYR A 32 3.000 0.528 0.043 1.00 0.18 C ATOM 66 CG TYR A 32 1.928 -0.539 0.056 1.00 0.17 C ATOM 67 CD1 TYR A 32 1.101 -0.723 -1.041 1.00 0.20 C ATOM 68 CD2 TYR A 32 1.739 -1.355 1.164 1.00 0.17 C ATOM 69 CE1 TYR A 32 0.116 -1.690 -1.038 1.00 0.21 C ATOM 70 CE2 TYR A 32 0.756 -2.327 1.175 1.00 0.19 C ATOM 71 CZ TYR A 32 -0.030 -2.513 0.088 1.00 0.20 C ATOM 72 OH TYR A 32 -1.033 -3.456 0.069 1.00 0.23 O ATOM 0 H TYR A 32 1.954 2.551 -1.426 1.00 0.15 H new ATOM 0 HA TYR A 32 2.004 1.813 1.441 1.00 0.14 H new ATOM 0 HB2 TYR A 32 3.410 0.603 -0.964 1.00 0.18 H new ATOM 0 HB3 TYR A 32 3.815 0.216 0.696 1.00 0.18 H new ATOM 0 HD1 TYR A 32 1.230 -0.099 -1.913 1.00 0.20 H new ATOM 0 HD2 TYR A 32 2.370 -1.228 2.031 1.00 0.17 H new ATOM 0 HE1 TYR A 32 -0.534 -1.811 -1.892 1.00 0.21 H new ATOM 0 HE2 TYR A 32 0.614 -2.940 2.053 1.00 0.19 H new ATOM 0 HH TYR A 32 -1.285 -3.684 0.988 1.00 0.23 H new ATOM 82 N ALA A 33 4.201 2.976 1.860 1.00 0.14 N ATOM 83 CA ALA A 33 5.358 3.816 2.128 1.00 0.15 C ATOM 84 C ALA A 33 6.507 2.984 2.682 1.00 0.25 C ATOM 85 O ALA A 33 6.362 2.308 3.702 1.00 0.35 O ATOM 86 CB ALA A 33 4.989 4.931 3.092 1.00 0.18 C ATOM 0 H ALA A 33 3.818 2.510 2.682 1.00 0.14 H new ATOM 0 HA ALA A 33 5.685 4.265 1.190 1.00 0.15 H new ATOM 0 HB1 ALA A 33 5.865 5.551 3.283 1.00 0.18 H new ATOM 0 HB2 ALA A 33 4.199 5.543 2.656 1.00 0.18 H new ATOM 0 HB3 ALA A 33 4.638 4.500 4.030 1.00 0.18 H new ATOM 92 N CYS A 34 7.644 3.026 2.003 1.00 0.28 N ATOM 93 CA CYS A 34 8.792 2.219 2.391 1.00 0.42 C ATOM 94 C CYS A 34 9.598 2.902 3.489 1.00 0.43 C ATOM 95 O CYS A 34 9.371 4.072 3.811 1.00 0.44 O ATOM 96 CB CYS A 34 9.687 1.972 1.177 1.00 0.49 C ATOM 97 SG CYS A 34 10.445 3.475 0.521 1.00 1.55 S ATOM 0 H CYS A 34 7.796 3.610 1.181 1.00 0.28 H new ATOM 0 HA CYS A 34 8.423 1.268 2.776 1.00 0.42 H new ATOM 0 HB2 CYS A 34 10.473 1.269 1.452 1.00 0.49 H new ATOM 0 HB3 CYS A 34 9.097 1.499 0.391 1.00 0.49 H new ATOM 0 HG CYS A 34 11.187 3.175 -0.503 1.00 1.55 H new ATOM 102 N GLU A 35 10.553 2.164 4.049 1.00 0.57 N ATOM 103 CA GLU A 35 11.450 2.701 5.064 1.00 0.65 C ATOM 104 C GLU A 35 12.480 3.637 4.437 1.00 0.62 C ATOM 105 O GLU A 35 13.268 4.272 5.137 1.00 0.72 O ATOM 106 CB GLU A 35 12.158 1.561 5.795 1.00 0.85 C ATOM 107 CG GLU A 35 12.895 0.612 4.866 1.00 0.89 C ATOM 108 CD GLU A 35 13.647 -0.464 5.615 1.00 1.21 C ATOM 109 OE1 GLU A 35 12.997 -1.305 6.268 1.00 1.46 O ATOM 110 OE2 GLU A 35 14.894 -0.466 5.561 1.00 1.99 O ATOM 0 H GLU A 35 10.725 1.186 3.814 1.00 0.57 H new ATOM 0 HA GLU A 35 10.856 3.271 5.779 1.00 0.65 H new ATOM 0 HB2 GLU A 35 12.866 1.982 6.508 1.00 0.85 H new ATOM 0 HB3 GLU A 35 11.424 0.997 6.370 1.00 0.85 H new ATOM 0 HG2 GLU A 35 12.181 0.146 4.187 1.00 0.89 H new ATOM 0 HG3 GLU A 35 13.595 1.180 4.252 1.00 0.89 H new ATOM 117 N LYS A 36 12.469 3.711 3.111 1.00 0.56 N ATOM 118 CA LYS A 36 13.359 4.599 2.383 1.00 0.66 C ATOM 119 C LYS A 36 12.736 5.982 2.264 1.00 0.64 C ATOM 120 O LYS A 36 13.406 6.951 1.903 1.00 0.85 O ATOM 121 CB LYS A 36 13.660 4.038 0.993 1.00 0.74 C ATOM 122 CG LYS A 36 14.445 2.741 1.007 1.00 1.12 C ATOM 123 CD LYS A 36 15.811 2.934 1.635 1.00 1.10 C ATOM 124 CE LYS A 36 16.766 1.843 1.204 1.00 1.30 C ATOM 125 NZ LYS A 36 18.107 1.995 1.829 1.00 1.74 N ATOM 0 H LYS A 36 11.848 3.161 2.517 1.00 0.56 H new ATOM 0 HA LYS A 36 14.296 4.678 2.935 1.00 0.66 H new ATOM 0 HB2 LYS A 36 12.719 3.876 0.467 1.00 0.74 H new ATOM 0 HB3 LYS A 36 14.218 4.782 0.425 1.00 0.74 H new ATOM 0 HG2 LYS A 36 13.891 1.983 1.561 1.00 1.12 H new ATOM 0 HG3 LYS A 36 14.559 2.371 -0.012 1.00 1.12 H new ATOM 0 HD2 LYS A 36 16.212 3.907 1.350 1.00 1.10 H new ATOM 0 HD3 LYS A 36 15.719 2.933 2.721 1.00 1.10 H new ATOM 0 HE2 LYS A 36 16.350 0.871 1.471 1.00 1.30 H new ATOM 0 HE3 LYS A 36 16.868 1.859 0.119 1.00 1.30 H new ATOM 0 HZ1 LYS A 36 18.729 1.227 1.506 1.00 1.74 H new ATOM 0 HZ2 LYS A 36 18.516 2.911 1.554 1.00 1.74 H new ATOM 0 HZ3 LYS A 36 18.014 1.954 2.864 1.00 1.74 H new ATOM 139 N GLY A 37 11.448 6.065 2.567 1.00 0.50 N ATOM 140 CA GLY A 37 10.756 7.334 2.534 1.00 0.59 C ATOM 141 C GLY A 37 10.085 7.592 1.203 1.00 0.46 C ATOM 142 O GLY A 37 9.787 8.738 0.865 1.00 0.62 O ATOM 0 H GLY A 37 10.869 5.270 2.836 1.00 0.50 H new ATOM 0 HA2 GLY A 37 10.007 7.357 3.326 1.00 0.59 H new ATOM 0 HA3 GLY A 37 11.464 8.136 2.742 1.00 0.59 H new ATOM 146 N HIS A 38 9.861 6.534 0.439 1.00 0.30 N ATOM 147 CA HIS A 38 9.186 6.648 -0.844 1.00 0.33 C ATOM 148 C HIS A 38 7.833 5.950 -0.787 1.00 0.28 C ATOM 149 O HIS A 38 7.723 4.820 -0.307 1.00 0.40 O ATOM 150 CB HIS A 38 10.041 6.045 -1.967 1.00 0.53 C ATOM 151 CG HIS A 38 11.323 6.785 -2.238 1.00 1.15 C ATOM 152 ND1 HIS A 38 11.417 7.739 -3.231 1.00 1.74 N ATOM 153 CD2 HIS A 38 12.530 6.655 -1.637 1.00 2.06 C ATOM 154 CE1 HIS A 38 12.676 8.161 -3.206 1.00 2.22 C ATOM 155 NE2 HIS A 38 13.381 7.532 -2.259 1.00 2.52 N ATOM 0 H HIS A 38 10.138 5.584 0.686 1.00 0.30 H new ATOM 0 HA HIS A 38 9.034 7.706 -1.058 1.00 0.33 H new ATOM 0 HB2 HIS A 38 10.279 5.012 -1.711 1.00 0.53 H new ATOM 0 HB3 HIS A 38 9.450 6.019 -2.883 1.00 0.53 H new ATOM 0 HD2 HIS A 38 12.775 5.988 -0.824 1.00 2.06 H new ATOM 0 HE1 HIS A 38 13.079 8.915 -3.866 1.00 2.22 H new ATOM 0 HE2 HIS A 38 14.367 7.677 -2.041 1.00 2.52 H new ATOM 163 N ARG A 39 6.798 6.632 -1.248 1.00 0.22 N ATOM 164 CA ARG A 39 5.465 6.050 -1.286 1.00 0.18 C ATOM 165 C ARG A 39 5.102 5.685 -2.719 1.00 0.20 C ATOM 166 O ARG A 39 5.494 6.377 -3.663 1.00 0.31 O ATOM 167 CB ARG A 39 4.431 7.020 -0.719 1.00 0.21 C ATOM 168 CG ARG A 39 4.799 7.564 0.649 1.00 0.23 C ATOM 169 CD ARG A 39 3.655 8.335 1.283 1.00 0.36 C ATOM 170 NE ARG A 39 4.032 8.880 2.583 1.00 0.88 N ATOM 171 CZ ARG A 39 3.171 9.161 3.560 1.00 1.39 C ATOM 172 NH1 ARG A 39 1.871 8.941 3.395 1.00 1.52 N ATOM 173 NH2 ARG A 39 3.618 9.662 4.705 1.00 1.99 N ATOM 0 H ARG A 39 6.854 7.587 -1.601 1.00 0.22 H new ATOM 0 HA ARG A 39 5.464 5.150 -0.671 1.00 0.18 H new ATOM 0 HB2 ARG A 39 4.307 7.853 -1.411 1.00 0.21 H new ATOM 0 HB3 ARG A 39 3.468 6.514 -0.653 1.00 0.21 H new ATOM 0 HG2 ARG A 39 5.086 6.739 1.302 1.00 0.23 H new ATOM 0 HG3 ARG A 39 5.668 8.215 0.558 1.00 0.23 H new ATOM 0 HD2 ARG A 39 3.351 9.146 0.622 1.00 0.36 H new ATOM 0 HD3 ARG A 39 2.793 7.678 1.399 1.00 0.36 H new ATOM 0 HE ARG A 39 5.021 9.058 2.755 1.00 0.88 H new ATOM 0 HH11 ARG A 39 1.527 8.555 2.516 1.00 1.52 H new ATOM 0 HH12 ARG A 39 1.217 9.158 4.147 1.00 1.52 H new ATOM 0 HH21 ARG A 39 4.616 9.830 4.833 1.00 1.99 H new ATOM 0 HH22 ARG A 39 2.964 9.879 5.457 1.00 1.99 H new ATOM 187 N PHE A 40 4.363 4.605 -2.884 1.00 0.15 N ATOM 188 CA PHE A 40 3.960 4.154 -4.209 1.00 0.16 C ATOM 189 C PHE A 40 2.542 3.604 -4.188 1.00 0.14 C ATOM 190 O PHE A 40 2.070 3.120 -3.159 1.00 0.13 O ATOM 191 CB PHE A 40 4.936 3.097 -4.749 1.00 0.17 C ATOM 192 CG PHE A 40 5.133 1.902 -3.854 1.00 0.15 C ATOM 193 CD1 PHE A 40 6.011 1.960 -2.784 1.00 0.16 C ATOM 194 CD2 PHE A 40 4.426 0.729 -4.072 1.00 0.16 C ATOM 195 CE1 PHE A 40 6.185 0.871 -1.951 1.00 0.16 C ATOM 196 CE2 PHE A 40 4.593 -0.361 -3.241 1.00 0.18 C ATOM 197 CZ PHE A 40 5.522 -0.316 -2.224 1.00 0.17 C ATOM 0 H PHE A 40 4.027 4.021 -2.118 1.00 0.15 H new ATOM 0 HA PHE A 40 3.984 5.016 -4.876 1.00 0.16 H new ATOM 0 HB2 PHE A 40 4.576 2.752 -5.718 1.00 0.17 H new ATOM 0 HB3 PHE A 40 5.904 3.569 -4.919 1.00 0.17 H new ATOM 0 HD1 PHE A 40 6.566 2.867 -2.598 1.00 0.16 H new ATOM 0 HD2 PHE A 40 3.737 0.667 -4.901 1.00 0.16 H new ATOM 0 HE1 PHE A 40 6.834 0.944 -1.091 1.00 0.16 H new ATOM 0 HE2 PHE A 40 3.996 -1.249 -3.388 1.00 0.18 H new ATOM 0 HZ PHE A 40 5.733 -1.201 -1.642 1.00 0.17 H new ATOM 207 N GLU A 41 1.877 3.682 -5.331 1.00 0.15 N ATOM 208 CA GLU A 41 0.508 3.207 -5.461 1.00 0.15 C ATOM 209 C GLU A 41 0.476 1.903 -6.253 1.00 0.15 C ATOM 210 O GLU A 41 1.272 1.705 -7.172 1.00 0.22 O ATOM 211 CB GLU A 41 -0.354 4.271 -6.149 1.00 0.26 C ATOM 212 CG GLU A 41 0.062 4.561 -7.584 1.00 1.02 C ATOM 213 CD GLU A 41 -0.647 5.759 -8.177 1.00 0.91 C ATOM 214 OE1 GLU A 41 -1.827 5.621 -8.561 1.00 1.38 O ATOM 215 OE2 GLU A 41 -0.039 6.848 -8.252 1.00 1.11 O ATOM 0 H GLU A 41 2.267 4.073 -6.188 1.00 0.15 H new ATOM 0 HA GLU A 41 0.103 3.019 -4.467 1.00 0.15 H new ATOM 0 HB2 GLU A 41 -1.394 3.945 -6.140 1.00 0.26 H new ATOM 0 HB3 GLU A 41 -0.305 5.195 -5.572 1.00 0.26 H new ATOM 0 HG2 GLU A 41 1.138 4.730 -7.617 1.00 1.02 H new ATOM 0 HG3 GLU A 41 -0.142 3.685 -8.199 1.00 1.02 H new ATOM 222 N MET A 42 -0.426 1.009 -5.877 1.00 0.16 N ATOM 223 CA MET A 42 -0.586 -0.260 -6.577 1.00 0.25 C ATOM 224 C MET A 42 -2.065 -0.600 -6.711 1.00 0.22 C ATOM 225 O MET A 42 -2.870 -0.218 -5.861 1.00 0.19 O ATOM 226 CB MET A 42 0.147 -1.392 -5.843 1.00 0.36 C ATOM 227 CG MET A 42 1.662 -1.242 -5.841 1.00 0.45 C ATOM 228 SD MET A 42 2.514 -2.748 -5.329 1.00 0.41 S ATOM 229 CE MET A 42 1.717 -3.061 -3.759 1.00 0.62 C ATOM 0 H MET A 42 -1.061 1.138 -5.089 1.00 0.16 H new ATOM 0 HA MET A 42 -0.148 -0.157 -7.570 1.00 0.25 H new ATOM 0 HB2 MET A 42 -0.206 -1.433 -4.813 1.00 0.36 H new ATOM 0 HB3 MET A 42 -0.114 -2.343 -6.308 1.00 0.36 H new ATOM 0 HG2 MET A 42 1.996 -0.963 -6.840 1.00 0.45 H new ATOM 0 HG3 MET A 42 1.941 -0.427 -5.173 1.00 0.45 H new ATOM 0 HE1 MET A 42 1.428 -4.110 -3.700 1.00 0.62 H new ATOM 0 HE2 MET A 42 2.407 -2.829 -2.948 1.00 0.62 H new ATOM 0 HE3 MET A 42 0.829 -2.435 -3.670 1.00 0.62 H new ATOM 239 N PRO A 43 -2.452 -1.295 -7.794 1.00 0.29 N ATOM 240 CA PRO A 43 -3.842 -1.690 -8.017 1.00 0.30 C ATOM 241 C PRO A 43 -4.277 -2.862 -7.137 1.00 0.25 C ATOM 242 O PRO A 43 -3.685 -3.946 -7.173 1.00 0.30 O ATOM 243 CB PRO A 43 -3.878 -2.104 -9.499 1.00 0.43 C ATOM 244 CG PRO A 43 -2.535 -1.759 -10.057 1.00 0.54 C ATOM 245 CD PRO A 43 -1.589 -1.725 -8.897 1.00 0.41 C ATOM 0 HA PRO A 43 -4.524 -0.877 -7.768 1.00 0.30 H new ATOM 0 HB2 PRO A 43 -4.081 -3.170 -9.601 1.00 0.43 H new ATOM 0 HB3 PRO A 43 -4.669 -1.577 -10.032 1.00 0.43 H new ATOM 0 HG2 PRO A 43 -2.219 -2.498 -10.793 1.00 0.54 H new ATOM 0 HG3 PRO A 43 -2.562 -0.795 -10.564 1.00 0.54 H new ATOM 0 HD2 PRO A 43 -1.145 -2.702 -8.707 1.00 0.41 H new ATOM 0 HD3 PRO A 43 -0.767 -1.029 -9.064 1.00 0.41 H new ATOM 253 N PHE A 44 -5.319 -2.628 -6.356 1.00 0.23 N ATOM 254 CA PHE A 44 -5.948 -3.652 -5.538 1.00 0.21 C ATOM 255 C PHE A 44 -7.457 -3.508 -5.638 1.00 0.23 C ATOM 256 O PHE A 44 -7.956 -2.707 -6.428 1.00 0.24 O ATOM 257 CB PHE A 44 -5.501 -3.550 -4.076 1.00 0.22 C ATOM 258 CG PHE A 44 -4.309 -4.403 -3.740 1.00 0.27 C ATOM 259 CD1 PHE A 44 -4.450 -5.753 -3.473 1.00 0.33 C ATOM 260 CD2 PHE A 44 -3.041 -3.846 -3.703 1.00 0.29 C ATOM 261 CE1 PHE A 44 -3.351 -6.533 -3.174 1.00 0.39 C ATOM 262 CE2 PHE A 44 -1.939 -4.622 -3.404 1.00 0.36 C ATOM 263 CZ PHE A 44 -2.121 -5.988 -3.099 1.00 0.40 C ATOM 0 H PHE A 44 -5.757 -1.711 -6.271 1.00 0.23 H new ATOM 0 HA PHE A 44 -5.644 -4.632 -5.907 1.00 0.21 H new ATOM 0 HB2 PHE A 44 -5.266 -2.510 -3.850 1.00 0.22 H new ATOM 0 HB3 PHE A 44 -6.333 -3.836 -3.432 1.00 0.22 H new ATOM 0 HD1 PHE A 44 -5.432 -6.202 -3.499 1.00 0.33 H new ATOM 0 HD2 PHE A 44 -2.913 -2.794 -3.910 1.00 0.29 H new ATOM 0 HE1 PHE A 44 -3.478 -7.591 -2.998 1.00 0.39 H new ATOM 0 HE2 PHE A 44 -0.950 -4.189 -3.403 1.00 0.36 H new ATOM 0 HZ PHE A 44 -1.277 -6.595 -2.806 1.00 0.40 H new ATOM 273 N SER A 45 -8.189 -4.310 -4.896 1.00 0.27 N ATOM 274 CA SER A 45 -9.628 -4.160 -4.843 1.00 0.33 C ATOM 275 C SER A 45 -9.999 -3.273 -3.670 1.00 0.33 C ATOM 276 O SER A 45 -9.348 -3.311 -2.628 1.00 0.32 O ATOM 277 CB SER A 45 -10.289 -5.507 -4.649 1.00 0.38 C ATOM 278 OG SER A 45 -9.452 -6.557 -5.107 1.00 1.37 O ATOM 0 H SER A 45 -7.816 -5.068 -4.324 1.00 0.27 H new ATOM 0 HA SER A 45 -9.966 -3.717 -5.780 1.00 0.33 H new ATOM 0 HB2 SER A 45 -10.518 -5.654 -3.594 1.00 0.38 H new ATOM 0 HB3 SER A 45 -11.236 -5.532 -5.187 1.00 0.38 H new ATOM 0 HG SER A 45 -9.901 -7.417 -4.969 1.00 1.37 H new ATOM 284 N VAL A 46 -11.058 -2.503 -3.827 1.00 0.40 N ATOM 285 CA VAL A 46 -11.533 -1.654 -2.752 1.00 0.47 C ATOM 286 C VAL A 46 -12.398 -2.451 -1.780 1.00 0.47 C ATOM 287 O VAL A 46 -12.818 -1.943 -0.738 1.00 0.59 O ATOM 288 CB VAL A 46 -12.334 -0.457 -3.284 1.00 0.59 C ATOM 289 CG1 VAL A 46 -11.453 0.457 -4.115 1.00 1.00 C ATOM 290 CG2 VAL A 46 -13.537 -0.918 -4.088 1.00 0.91 C ATOM 0 H VAL A 46 -11.605 -2.448 -4.686 1.00 0.40 H new ATOM 0 HA VAL A 46 -10.654 -1.275 -2.231 1.00 0.47 H new ATOM 0 HB VAL A 46 -12.698 0.108 -2.426 1.00 0.59 H new ATOM 0 HG11 VAL A 46 -12.043 1.297 -4.481 1.00 1.00 H new ATOM 0 HG12 VAL A 46 -10.633 0.829 -3.501 1.00 1.00 H new ATOM 0 HG13 VAL A 46 -11.049 -0.098 -4.962 1.00 1.00 H new ATOM 0 HG21 VAL A 46 -14.086 -0.049 -4.452 1.00 0.91 H new ATOM 0 HG22 VAL A 46 -13.201 -1.516 -4.935 1.00 0.91 H new ATOM 0 HG23 VAL A 46 -14.189 -1.520 -3.455 1.00 0.91 H new ATOM 300 N GLU A 47 -12.671 -3.699 -2.143 1.00 0.39 N ATOM 301 CA GLU A 47 -13.405 -4.609 -1.277 1.00 0.47 C ATOM 302 C GLU A 47 -12.499 -5.746 -0.827 1.00 0.42 C ATOM 303 O GLU A 47 -12.967 -6.811 -0.426 1.00 0.54 O ATOM 304 CB GLU A 47 -14.629 -5.169 -1.996 1.00 0.60 C ATOM 305 CG GLU A 47 -15.600 -4.103 -2.470 1.00 0.70 C ATOM 306 CD GLU A 47 -16.852 -4.695 -3.069 1.00 0.90 C ATOM 307 OE1 GLU A 47 -16.801 -5.159 -4.226 1.00 0.81 O ATOM 308 OE2 GLU A 47 -17.895 -4.707 -2.383 1.00 1.25 O ATOM 0 H GLU A 47 -12.392 -4.104 -3.037 1.00 0.39 H new ATOM 0 HA GLU A 47 -13.743 -4.054 -0.402 1.00 0.47 H new ATOM 0 HB2 GLU A 47 -14.299 -5.754 -2.854 1.00 0.60 H new ATOM 0 HB3 GLU A 47 -15.152 -5.852 -1.326 1.00 0.60 H new ATOM 0 HG2 GLU A 47 -15.869 -3.461 -1.631 1.00 0.70 H new ATOM 0 HG3 GLU A 47 -15.109 -3.471 -3.210 1.00 0.70 H new ATOM 315 N ALA A 48 -11.198 -5.516 -0.913 1.00 0.32 N ATOM 316 CA ALA A 48 -10.219 -6.508 -0.502 1.00 0.32 C ATOM 317 C ALA A 48 -9.541 -6.065 0.780 1.00 0.29 C ATOM 318 O ALA A 48 -9.460 -4.873 1.062 1.00 0.35 O ATOM 319 CB ALA A 48 -9.182 -6.719 -1.594 1.00 0.34 C ATOM 0 H ALA A 48 -10.795 -4.648 -1.265 1.00 0.32 H new ATOM 0 HA ALA A 48 -10.733 -7.453 -0.326 1.00 0.32 H new ATOM 0 HB1 ALA A 48 -8.457 -7.465 -1.268 1.00 0.34 H new ATOM 0 HB2 ALA A 48 -9.675 -7.065 -2.502 1.00 0.34 H new ATOM 0 HB3 ALA A 48 -8.669 -5.779 -1.795 1.00 0.34 H new ATOM 325 N GLU A 49 -9.079 -7.021 1.567 1.00 0.29 N ATOM 326 CA GLU A 49 -8.340 -6.705 2.779 1.00 0.31 C ATOM 327 C GLU A 49 -6.934 -6.251 2.411 1.00 0.29 C ATOM 328 O GLU A 49 -6.019 -7.067 2.310 1.00 0.53 O ATOM 329 CB GLU A 49 -8.270 -7.919 3.707 1.00 0.45 C ATOM 330 CG GLU A 49 -9.627 -8.507 4.058 1.00 1.34 C ATOM 331 CD GLU A 49 -10.567 -7.494 4.679 1.00 1.86 C ATOM 332 OE1 GLU A 49 -10.361 -7.120 5.850 1.00 2.15 O ATOM 333 OE2 GLU A 49 -11.523 -7.068 3.999 1.00 2.59 O ATOM 0 H GLU A 49 -9.201 -8.018 1.391 1.00 0.29 H new ATOM 0 HA GLU A 49 -8.858 -5.904 3.306 1.00 0.31 H new ATOM 0 HB2 GLU A 49 -7.662 -8.691 3.234 1.00 0.45 H new ATOM 0 HB3 GLU A 49 -7.761 -7.632 4.627 1.00 0.45 H new ATOM 0 HG2 GLU A 49 -10.085 -8.915 3.157 1.00 1.34 H new ATOM 0 HG3 GLU A 49 -9.489 -9.338 4.749 1.00 1.34 H new ATOM 340 N ILE A 50 -6.780 -4.949 2.181 1.00 0.17 N ATOM 341 CA ILE A 50 -5.502 -4.383 1.754 1.00 0.17 C ATOM 342 C ILE A 50 -4.410 -4.679 2.780 1.00 0.15 C ATOM 343 O ILE A 50 -4.489 -4.228 3.924 1.00 0.15 O ATOM 344 CB ILE A 50 -5.607 -2.854 1.518 1.00 0.24 C ATOM 345 CG1 ILE A 50 -6.773 -2.543 0.573 1.00 0.32 C ATOM 346 CG2 ILE A 50 -4.305 -2.306 0.943 1.00 0.29 C ATOM 347 CD1 ILE A 50 -6.746 -3.332 -0.718 1.00 0.36 C ATOM 0 H ILE A 50 -7.528 -4.263 2.284 1.00 0.17 H new ATOM 0 HA ILE A 50 -5.237 -4.855 0.808 1.00 0.17 H new ATOM 0 HB ILE A 50 -5.790 -2.371 2.478 1.00 0.24 H new ATOM 0 HG12 ILE A 50 -7.711 -2.745 1.091 1.00 0.32 H new ATOM 0 HG13 ILE A 50 -6.762 -1.479 0.337 1.00 0.32 H new ATOM 0 HG21 ILE A 50 -4.401 -1.232 0.785 1.00 0.29 H new ATOM 0 HG22 ILE A 50 -3.490 -2.499 1.640 1.00 0.29 H new ATOM 0 HG23 ILE A 50 -4.093 -2.795 -0.008 1.00 0.29 H new ATOM 0 HD11 ILE A 50 -7.603 -3.055 -1.332 1.00 0.36 H new ATOM 0 HD12 ILE A 50 -5.826 -3.112 -1.260 1.00 0.36 H new ATOM 0 HD13 ILE A 50 -6.789 -4.398 -0.494 1.00 0.36 H new ATOM 359 N PRO A 51 -3.389 -5.459 2.373 1.00 0.17 N ATOM 360 CA PRO A 51 -2.302 -5.898 3.260 1.00 0.19 C ATOM 361 C PRO A 51 -1.635 -4.737 3.990 1.00 0.16 C ATOM 362 O PRO A 51 -1.284 -3.734 3.370 1.00 0.16 O ATOM 363 CB PRO A 51 -1.307 -6.560 2.304 1.00 0.27 C ATOM 364 CG PRO A 51 -2.129 -7.000 1.146 1.00 0.37 C ATOM 365 CD PRO A 51 -3.218 -5.978 1.001 1.00 0.23 C ATOM 0 HA PRO A 51 -2.668 -6.557 4.047 1.00 0.19 H new ATOM 0 HB2 PRO A 51 -0.530 -5.861 1.995 1.00 0.27 H new ATOM 0 HB3 PRO A 51 -0.806 -7.404 2.777 1.00 0.27 H new ATOM 0 HG2 PRO A 51 -1.526 -7.060 0.240 1.00 0.37 H new ATOM 0 HG3 PRO A 51 -2.545 -7.993 1.318 1.00 0.37 H new ATOM 0 HD2 PRO A 51 -2.937 -5.188 0.305 1.00 0.23 H new ATOM 0 HD3 PRO A 51 -4.138 -6.423 0.623 1.00 0.23 H new ATOM 373 N PRO A 52 -1.462 -4.866 5.323 1.00 0.17 N ATOM 374 CA PRO A 52 -0.858 -3.821 6.170 1.00 0.16 C ATOM 375 C PRO A 52 0.580 -3.493 5.784 1.00 0.15 C ATOM 376 O PRO A 52 1.087 -2.415 6.100 1.00 0.16 O ATOM 377 CB PRO A 52 -0.892 -4.428 7.576 1.00 0.22 C ATOM 378 CG PRO A 52 -1.933 -5.489 7.512 1.00 0.24 C ATOM 379 CD PRO A 52 -1.864 -6.038 6.119 1.00 0.23 C ATOM 0 HA PRO A 52 -1.399 -2.880 6.074 1.00 0.16 H new ATOM 0 HB2 PRO A 52 0.078 -4.843 7.850 1.00 0.22 H new ATOM 0 HB3 PRO A 52 -1.140 -3.676 8.325 1.00 0.22 H new ATOM 0 HG2 PRO A 52 -1.744 -6.268 8.250 1.00 0.24 H new ATOM 0 HG3 PRO A 52 -2.921 -5.082 7.724 1.00 0.24 H new ATOM 0 HD2 PRO A 52 -1.139 -6.848 6.040 1.00 0.23 H new ATOM 0 HD3 PRO A 52 -2.825 -6.437 5.794 1.00 0.23 H new ATOM 387 N GLU A 53 1.237 -4.425 5.119 1.00 0.16 N ATOM 388 CA GLU A 53 2.587 -4.209 4.641 1.00 0.14 C ATOM 389 C GLU A 53 2.789 -4.910 3.307 1.00 0.14 C ATOM 390 O GLU A 53 2.124 -5.904 3.014 1.00 0.19 O ATOM 391 CB GLU A 53 3.626 -4.692 5.667 1.00 0.19 C ATOM 392 CG GLU A 53 3.568 -6.182 5.992 1.00 0.43 C ATOM 393 CD GLU A 53 2.368 -6.571 6.835 1.00 0.86 C ATOM 394 OE1 GLU A 53 2.359 -6.256 8.043 1.00 1.09 O ATOM 395 OE2 GLU A 53 1.426 -7.183 6.292 1.00 1.74 O ATOM 0 H GLU A 53 0.853 -5.344 4.897 1.00 0.16 H new ATOM 0 HA GLU A 53 2.730 -3.137 4.502 1.00 0.14 H new ATOM 0 HB2 GLU A 53 4.622 -4.456 5.292 1.00 0.19 H new ATOM 0 HB3 GLU A 53 3.492 -4.129 6.590 1.00 0.19 H new ATOM 0 HG2 GLU A 53 3.547 -6.748 5.061 1.00 0.43 H new ATOM 0 HG3 GLU A 53 4.479 -6.467 6.518 1.00 0.43 H new ATOM 402 N TRP A 54 3.689 -4.379 2.497 1.00 0.13 N ATOM 403 CA TRP A 54 3.998 -4.972 1.209 1.00 0.13 C ATOM 404 C TRP A 54 5.455 -4.688 0.857 1.00 0.13 C ATOM 405 O TRP A 54 6.052 -3.768 1.404 1.00 0.15 O ATOM 406 CB TRP A 54 3.079 -4.414 0.120 1.00 0.19 C ATOM 407 CG TRP A 54 3.045 -5.252 -1.125 1.00 0.36 C ATOM 408 CD1 TRP A 54 3.860 -5.145 -2.215 1.00 1.09 C ATOM 409 CD2 TRP A 54 2.142 -6.327 -1.404 1.00 0.29 C ATOM 410 NE1 TRP A 54 3.523 -6.090 -3.149 1.00 1.06 N ATOM 411 CE2 TRP A 54 2.471 -6.826 -2.677 1.00 0.33 C ATOM 412 CE3 TRP A 54 1.090 -6.918 -0.701 1.00 1.08 C ATOM 413 CZ2 TRP A 54 1.784 -7.887 -3.260 1.00 0.25 C ATOM 414 CZ3 TRP A 54 0.409 -7.969 -1.281 1.00 1.40 C ATOM 415 CH2 TRP A 54 0.758 -8.446 -2.549 1.00 0.92 C ATOM 0 H TRP A 54 4.220 -3.535 2.711 1.00 0.13 H new ATOM 0 HA TRP A 54 3.839 -6.049 1.271 1.00 0.13 H new ATOM 0 HB2 TRP A 54 2.068 -4.329 0.518 1.00 0.19 H new ATOM 0 HB3 TRP A 54 3.406 -3.407 -0.139 1.00 0.19 H new ATOM 0 HD1 TRP A 54 4.654 -4.422 -2.325 1.00 1.09 H new ATOM 0 HE1 TRP A 54 3.982 -6.223 -4.050 1.00 1.06 H new ATOM 0 HE3 TRP A 54 0.814 -6.559 0.279 1.00 1.08 H new ATOM 0 HZ2 TRP A 54 2.052 -8.256 -4.239 1.00 0.25 H new ATOM 0 HZ3 TRP A 54 -0.408 -8.431 -0.747 1.00 1.40 H new ATOM 0 HH2 TRP A 54 0.207 -9.271 -2.975 1.00 0.92 H new ATOM 426 N GLU A 55 6.026 -5.478 -0.039 1.00 0.16 N ATOM 427 CA GLU A 55 7.397 -5.261 -0.483 1.00 0.20 C ATOM 428 C GLU A 55 7.506 -3.961 -1.283 1.00 0.21 C ATOM 429 O GLU A 55 6.598 -3.597 -2.031 1.00 0.22 O ATOM 430 CB GLU A 55 7.878 -6.445 -1.327 1.00 0.27 C ATOM 431 CG GLU A 55 9.310 -6.299 -1.825 1.00 0.35 C ATOM 432 CD GLU A 55 9.758 -7.467 -2.675 1.00 0.46 C ATOM 433 OE1 GLU A 55 9.449 -7.481 -3.886 1.00 0.67 O ATOM 434 OE2 GLU A 55 10.423 -8.377 -2.139 1.00 0.65 O ATOM 0 H GLU A 55 5.562 -6.276 -0.474 1.00 0.16 H new ATOM 0 HA GLU A 55 8.033 -5.178 0.398 1.00 0.20 H new ATOM 0 HB2 GLU A 55 7.799 -7.357 -0.736 1.00 0.27 H new ATOM 0 HB3 GLU A 55 7.215 -6.562 -2.184 1.00 0.27 H new ATOM 0 HG2 GLU A 55 9.396 -5.380 -2.405 1.00 0.35 H new ATOM 0 HG3 GLU A 55 9.979 -6.200 -0.970 1.00 0.35 H new ATOM 441 N CYS A 56 8.623 -3.273 -1.115 1.00 0.22 N ATOM 442 CA CYS A 56 8.878 -2.018 -1.799 1.00 0.23 C ATOM 443 C CYS A 56 9.355 -2.267 -3.222 1.00 0.23 C ATOM 444 O CYS A 56 10.463 -2.757 -3.443 1.00 0.26 O ATOM 445 CB CYS A 56 9.922 -1.204 -1.029 1.00 0.25 C ATOM 446 SG CYS A 56 10.614 0.190 -1.948 1.00 0.31 S ATOM 0 H CYS A 56 9.380 -3.570 -0.499 1.00 0.22 H new ATOM 0 HA CYS A 56 7.947 -1.454 -1.843 1.00 0.23 H new ATOM 0 HB2 CYS A 56 9.467 -0.828 -0.112 1.00 0.25 H new ATOM 0 HB3 CYS A 56 10.735 -1.867 -0.733 1.00 0.25 H new ATOM 0 HG CYS A 56 11.483 0.810 -1.206 1.00 0.31 H new ATOM 451 N LYS A 57 8.495 -1.954 -4.180 1.00 0.25 N ATOM 452 CA LYS A 57 8.836 -2.067 -5.593 1.00 0.28 C ATOM 453 C LYS A 57 9.743 -0.921 -6.037 1.00 0.24 C ATOM 454 O LYS A 57 10.289 -0.946 -7.139 1.00 0.30 O ATOM 455 CB LYS A 57 7.566 -2.078 -6.456 1.00 0.38 C ATOM 456 CG LYS A 57 6.938 -3.455 -6.682 1.00 0.49 C ATOM 457 CD LYS A 57 6.416 -4.090 -5.400 1.00 0.77 C ATOM 458 CE LYS A 57 7.465 -4.962 -4.725 1.00 0.60 C ATOM 459 NZ LYS A 57 7.861 -6.121 -5.568 1.00 0.82 N ATOM 0 H LYS A 57 7.549 -1.617 -4.004 1.00 0.25 H new ATOM 0 HA LYS A 57 9.371 -3.007 -5.726 1.00 0.28 H new ATOM 0 HB2 LYS A 57 6.824 -1.431 -5.988 1.00 0.38 H new ATOM 0 HB3 LYS A 57 7.803 -1.642 -7.426 1.00 0.38 H new ATOM 0 HG2 LYS A 57 6.118 -3.362 -7.394 1.00 0.49 H new ATOM 0 HG3 LYS A 57 7.678 -4.116 -7.133 1.00 0.49 H new ATOM 0 HD2 LYS A 57 6.098 -3.307 -4.711 1.00 0.77 H new ATOM 0 HD3 LYS A 57 5.536 -4.692 -5.626 1.00 0.77 H new ATOM 0 HE2 LYS A 57 8.346 -4.360 -4.502 1.00 0.60 H new ATOM 0 HE3 LYS A 57 7.076 -5.324 -3.773 1.00 0.60 H new ATOM 0 HZ1 LYS A 57 8.342 -6.831 -4.979 1.00 0.82 H new ATOM 0 HZ2 LYS A 57 7.013 -6.544 -5.997 1.00 0.82 H new ATOM 0 HZ3 LYS A 57 8.505 -5.800 -6.319 1.00 0.82 H new ATOM 473 N VAL A 58 9.906 0.078 -5.179 1.00 0.25 N ATOM 474 CA VAL A 58 10.600 1.300 -5.564 1.00 0.23 C ATOM 475 C VAL A 58 12.111 1.184 -5.384 1.00 0.22 C ATOM 476 O VAL A 58 12.868 1.302 -6.351 1.00 0.25 O ATOM 477 CB VAL A 58 10.085 2.511 -4.758 1.00 0.26 C ATOM 478 CG1 VAL A 58 10.836 3.778 -5.139 1.00 0.31 C ATOM 479 CG2 VAL A 58 8.592 2.696 -4.970 1.00 0.33 C ATOM 0 H VAL A 58 9.569 0.067 -4.216 1.00 0.25 H new ATOM 0 HA VAL A 58 10.389 1.452 -6.623 1.00 0.23 H new ATOM 0 HB VAL A 58 10.265 2.314 -3.701 1.00 0.26 H new ATOM 0 HG11 VAL A 58 10.454 4.616 -4.557 1.00 0.31 H new ATOM 0 HG12 VAL A 58 11.898 3.647 -4.933 1.00 0.31 H new ATOM 0 HG13 VAL A 58 10.695 3.979 -6.201 1.00 0.31 H new ATOM 0 HG21 VAL A 58 8.246 3.554 -4.394 1.00 0.33 H new ATOM 0 HG22 VAL A 58 8.393 2.865 -6.028 1.00 0.33 H new ATOM 0 HG23 VAL A 58 8.064 1.801 -4.640 1.00 0.33 H new ATOM 489 N CYS A 59 12.552 0.942 -4.159 1.00 0.24 N ATOM 490 CA CYS A 59 13.976 0.955 -3.873 1.00 0.30 C ATOM 491 C CYS A 59 14.492 -0.438 -3.520 1.00 0.30 C ATOM 492 O CYS A 59 15.510 -0.883 -4.056 1.00 0.38 O ATOM 493 CB CYS A 59 14.259 1.940 -2.730 1.00 0.39 C ATOM 494 SG CYS A 59 16.014 2.173 -2.345 1.00 0.50 S ATOM 0 H CYS A 59 11.954 0.737 -3.359 1.00 0.24 H new ATOM 0 HA CYS A 59 14.504 1.277 -4.771 1.00 0.30 H new ATOM 0 HB2 CYS A 59 13.826 2.907 -2.987 1.00 0.39 H new ATOM 0 HB3 CYS A 59 13.748 1.590 -1.833 1.00 0.39 H new ATOM 0 HG CYS A 59 16.138 3.071 -1.413 1.00 0.50 H new ATOM 499 N GLY A 60 13.779 -1.140 -2.652 1.00 0.28 N ATOM 500 CA GLY A 60 14.202 -2.472 -2.273 1.00 0.36 C ATOM 501 C GLY A 60 14.162 -2.683 -0.776 1.00 0.39 C ATOM 502 O GLY A 60 15.199 -2.660 -0.116 1.00 0.59 O ATOM 0 H GLY A 60 12.921 -0.814 -2.206 1.00 0.28 H new ATOM 0 HA2 GLY A 60 13.560 -3.207 -2.758 1.00 0.36 H new ATOM 0 HA3 GLY A 60 15.215 -2.646 -2.635 1.00 0.36 H new ATOM 506 N ALA A 61 12.968 -2.881 -0.242 1.00 0.30 N ATOM 507 CA ALA A 61 12.775 -3.068 1.191 1.00 0.31 C ATOM 508 C ALA A 61 11.336 -3.475 1.456 1.00 0.28 C ATOM 509 O ALA A 61 10.614 -3.831 0.527 1.00 0.32 O ATOM 510 CB ALA A 61 13.112 -1.786 1.947 1.00 0.33 C ATOM 0 H ALA A 61 12.106 -2.917 -0.786 1.00 0.30 H new ATOM 0 HA ALA A 61 13.443 -3.855 1.543 1.00 0.31 H new ATOM 0 HB1 ALA A 61 12.962 -1.943 3.015 1.00 0.33 H new ATOM 0 HB2 ALA A 61 14.152 -1.517 1.762 1.00 0.33 H new ATOM 0 HB3 ALA A 61 12.463 -0.980 1.605 1.00 0.33 H new ATOM 516 N GLN A 62 10.920 -3.438 2.710 1.00 0.27 N ATOM 517 CA GLN A 62 9.524 -3.651 3.042 1.00 0.27 C ATOM 518 C GLN A 62 8.848 -2.304 3.242 1.00 0.27 C ATOM 519 O GLN A 62 9.441 -1.378 3.801 1.00 0.52 O ATOM 520 CB GLN A 62 9.377 -4.518 4.296 1.00 0.30 C ATOM 521 CG GLN A 62 7.938 -4.916 4.593 1.00 0.37 C ATOM 522 CD GLN A 62 7.818 -5.868 5.767 1.00 0.42 C ATOM 523 OE1 GLN A 62 8.619 -5.830 6.702 1.00 0.82 O ATOM 524 NE2 GLN A 62 6.822 -6.738 5.722 1.00 1.34 N ATOM 0 H GLN A 62 11.527 -3.263 3.511 1.00 0.27 H new ATOM 0 HA GLN A 62 9.044 -4.183 2.220 1.00 0.27 H new ATOM 0 HB2 GLN A 62 9.978 -5.420 4.177 1.00 0.30 H new ATOM 0 HB3 GLN A 62 9.780 -3.977 5.152 1.00 0.30 H new ATOM 0 HG2 GLN A 62 7.354 -4.019 4.798 1.00 0.37 H new ATOM 0 HG3 GLN A 62 7.506 -5.383 3.708 1.00 0.37 H new ATOM 0 HE21 GLN A 62 6.180 -6.737 4.930 1.00 1.34 H new ATOM 0 HE22 GLN A 62 6.697 -7.409 6.480 1.00 1.34 H new ATOM 533 N ALA A 63 7.626 -2.186 2.766 1.00 0.15 N ATOM 534 CA ALA A 63 6.882 -0.948 2.865 1.00 0.14 C ATOM 535 C ALA A 63 5.618 -1.150 3.679 1.00 0.14 C ATOM 536 O ALA A 63 5.029 -2.230 3.671 1.00 0.22 O ATOM 537 CB ALA A 63 6.541 -0.430 1.476 1.00 0.18 C ATOM 0 H ALA A 63 7.122 -2.942 2.302 1.00 0.15 H new ATOM 0 HA ALA A 63 7.502 -0.209 3.373 1.00 0.14 H new ATOM 0 HB1 ALA A 63 5.981 0.501 1.562 1.00 0.18 H new ATOM 0 HB2 ALA A 63 7.460 -0.251 0.919 1.00 0.18 H new ATOM 0 HB3 ALA A 63 5.936 -1.169 0.950 1.00 0.18 H new ATOM 543 N LEU A 64 5.211 -0.114 4.385 1.00 0.12 N ATOM 544 CA LEU A 64 4.016 -0.177 5.203 1.00 0.13 C ATOM 545 C LEU A 64 2.848 0.465 4.477 1.00 0.12 C ATOM 546 O LEU A 64 2.990 1.516 3.850 1.00 0.13 O ATOM 547 CB LEU A 64 4.251 0.509 6.551 1.00 0.17 C ATOM 548 CG LEU A 64 5.352 -0.118 7.411 1.00 0.21 C ATOM 549 CD1 LEU A 64 5.465 0.605 8.745 1.00 0.27 C ATOM 550 CD2 LEU A 64 5.087 -1.601 7.628 1.00 0.25 C ATOM 0 H LEU A 64 5.692 0.785 4.409 1.00 0.12 H new ATOM 0 HA LEU A 64 3.777 -1.224 5.389 1.00 0.13 H new ATOM 0 HB2 LEU A 64 4.502 1.554 6.371 1.00 0.17 H new ATOM 0 HB3 LEU A 64 3.319 0.497 7.115 1.00 0.17 H new ATOM 0 HG LEU A 64 6.299 -0.014 6.882 1.00 0.21 H new ATOM 0 HD11 LEU A 64 6.252 0.145 9.342 1.00 0.27 H new ATOM 0 HD12 LEU A 64 5.707 1.654 8.571 1.00 0.27 H new ATOM 0 HD13 LEU A 64 4.517 0.535 9.278 1.00 0.27 H new ATOM 0 HD21 LEU A 64 5.881 -2.027 8.241 1.00 0.25 H new ATOM 0 HD22 LEU A 64 4.130 -1.729 8.133 1.00 0.25 H new ATOM 0 HD23 LEU A 64 5.060 -2.111 6.665 1.00 0.25 H new ATOM 562 N LEU A 65 1.706 -0.191 4.545 1.00 0.12 N ATOM 563 CA LEU A 65 0.496 0.293 3.908 1.00 0.13 C ATOM 564 C LEU A 65 -0.022 1.523 4.646 1.00 0.15 C ATOM 565 O LEU A 65 -0.266 1.475 5.853 1.00 0.23 O ATOM 566 CB LEU A 65 -0.538 -0.845 3.890 1.00 0.18 C ATOM 567 CG LEU A 65 -1.900 -0.556 3.238 1.00 0.26 C ATOM 568 CD1 LEU A 65 -2.817 0.186 4.194 1.00 0.34 C ATOM 569 CD2 LEU A 65 -1.734 0.224 1.944 1.00 0.26 C ATOM 0 H LEU A 65 1.590 -1.074 5.043 1.00 0.12 H new ATOM 0 HA LEU A 65 0.697 0.594 2.880 1.00 0.13 H new ATOM 0 HB2 LEU A 65 -0.092 -1.696 3.375 1.00 0.18 H new ATOM 0 HB3 LEU A 65 -0.717 -1.153 4.920 1.00 0.18 H new ATOM 0 HG LEU A 65 -2.361 -1.515 3.000 1.00 0.26 H new ATOM 0 HD11 LEU A 65 -3.773 0.377 3.707 1.00 0.34 H new ATOM 0 HD12 LEU A 65 -2.979 -0.419 5.086 1.00 0.34 H new ATOM 0 HD13 LEU A 65 -2.358 1.133 4.477 1.00 0.34 H new ATOM 0 HD21 LEU A 65 -2.714 0.414 1.505 1.00 0.26 H new ATOM 0 HD22 LEU A 65 -1.239 1.173 2.152 1.00 0.26 H new ATOM 0 HD23 LEU A 65 -1.130 -0.355 1.245 1.00 0.26 H new ATOM 581 N VAL A 66 -0.174 2.620 3.918 1.00 0.20 N ATOM 582 CA VAL A 66 -0.650 3.860 4.505 1.00 0.31 C ATOM 583 C VAL A 66 -2.072 4.171 4.030 1.00 0.42 C ATOM 584 O VAL A 66 -2.298 4.459 2.853 1.00 0.53 O ATOM 585 CB VAL A 66 0.306 5.044 4.197 1.00 0.39 C ATOM 586 CG1 VAL A 66 1.638 4.852 4.909 1.00 0.91 C ATOM 587 CG2 VAL A 66 0.545 5.200 2.703 1.00 0.72 C ATOM 0 H VAL A 66 0.026 2.675 2.919 1.00 0.20 H new ATOM 0 HA VAL A 66 -0.668 3.728 5.587 1.00 0.31 H new ATOM 0 HB VAL A 66 -0.175 5.952 4.562 1.00 0.39 H new ATOM 0 HG11 VAL A 66 2.296 5.691 4.682 1.00 0.91 H new ATOM 0 HG12 VAL A 66 1.471 4.802 5.985 1.00 0.91 H new ATOM 0 HG13 VAL A 66 2.101 3.925 4.570 1.00 0.91 H new ATOM 0 HG21 VAL A 66 1.219 6.039 2.528 1.00 0.72 H new ATOM 0 HG22 VAL A 66 0.992 4.287 2.309 1.00 0.72 H new ATOM 0 HG23 VAL A 66 -0.404 5.386 2.200 1.00 0.72 H new ATOM 597 N ASP A 67 -3.024 4.075 4.962 1.00 0.51 N ATOM 598 CA ASP A 67 -4.445 4.323 4.686 1.00 0.67 C ATOM 599 C ASP A 67 -5.027 3.269 3.747 1.00 0.71 C ATOM 600 O ASP A 67 -4.949 3.393 2.527 1.00 0.95 O ATOM 601 CB ASP A 67 -4.672 5.727 4.107 1.00 0.86 C ATOM 602 CG ASP A 67 -4.461 6.825 5.130 1.00 1.43 C ATOM 603 OD1 ASP A 67 -5.374 7.072 5.944 1.00 1.54 O ATOM 604 OD2 ASP A 67 -3.383 7.455 5.124 1.00 1.96 O ATOM 0 H ASP A 67 -2.833 3.823 5.932 1.00 0.51 H new ATOM 0 HA ASP A 67 -4.966 4.257 5.641 1.00 0.67 H new ATOM 0 HB2 ASP A 67 -3.994 5.883 3.268 1.00 0.86 H new ATOM 0 HB3 ASP A 67 -5.686 5.793 3.714 1.00 0.86 H new ATOM 609 N GLY A 68 -5.616 2.229 4.326 1.00 0.70 N ATOM 610 CA GLY A 68 -6.209 1.170 3.530 1.00 0.81 C ATOM 611 C GLY A 68 -6.941 0.152 4.379 1.00 0.82 C ATOM 612 O GLY A 68 -7.962 0.469 4.991 1.00 1.47 O ATOM 0 H GLY A 68 -5.694 2.100 5.335 1.00 0.70 H new ATOM 0 HA2 GLY A 68 -6.902 1.605 2.810 1.00 0.81 H new ATOM 0 HA3 GLY A 68 -5.428 0.668 2.958 1.00 0.81 H new ATOM 616 N ASP A 69 -6.403 -1.064 4.420 1.00 1.33 N ATOM 617 CA ASP A 69 -7.012 -2.180 5.150 1.00 1.60 C ATOM 618 C ASP A 69 -8.447 -2.409 4.684 1.00 1.44 C ATOM 619 O ASP A 69 -9.345 -2.681 5.477 1.00 2.01 O ATOM 620 CB ASP A 69 -6.978 -1.935 6.662 1.00 1.97 C ATOM 621 CG ASP A 69 -7.059 -3.226 7.451 1.00 2.65 C ATOM 622 OD1 ASP A 69 -6.030 -3.923 7.586 1.00 3.03 O ATOM 623 OD2 ASP A 69 -8.164 -3.556 7.933 1.00 3.25 O ATOM 0 H ASP A 69 -5.532 -1.307 3.949 1.00 1.33 H new ATOM 0 HA ASP A 69 -6.428 -3.075 4.937 1.00 1.60 H new ATOM 0 HB2 ASP A 69 -6.060 -1.408 6.923 1.00 1.97 H new ATOM 0 HB3 ASP A 69 -7.808 -1.287 6.942 1.00 1.97 H new ATOM 628 N GLY A 70 -8.653 -2.279 3.386 1.00 1.06 N ATOM 629 CA GLY A 70 -9.967 -2.478 2.816 1.00 0.95 C ATOM 630 C GLY A 70 -10.194 -1.593 1.613 1.00 0.84 C ATOM 631 O GLY A 70 -10.009 -2.027 0.479 1.00 0.97 O ATOM 0 H GLY A 70 -7.928 -2.037 2.711 1.00 1.06 H new ATOM 0 HA2 GLY A 70 -10.084 -3.522 2.527 1.00 0.95 H new ATOM 0 HA3 GLY A 70 -10.726 -2.269 3.570 1.00 0.95 H new ATOM 635 N PRO A 71 -10.602 -0.340 1.831 1.00 0.83 N ATOM 636 CA PRO A 71 -10.730 0.638 0.756 1.00 0.85 C ATOM 637 C PRO A 71 -9.366 1.182 0.339 1.00 0.75 C ATOM 638 O PRO A 71 -8.509 1.458 1.181 1.00 0.86 O ATOM 639 CB PRO A 71 -11.582 1.735 1.386 1.00 1.08 C ATOM 640 CG PRO A 71 -11.270 1.669 2.842 1.00 1.24 C ATOM 641 CD PRO A 71 -10.980 0.222 3.143 1.00 1.05 C ATOM 0 HA PRO A 71 -11.167 0.219 -0.150 1.00 0.85 H new ATOM 0 HB2 PRO A 71 -11.337 2.713 0.973 1.00 1.08 H new ATOM 0 HB3 PRO A 71 -12.643 1.568 1.201 1.00 1.08 H new ATOM 0 HG2 PRO A 71 -10.413 2.297 3.086 1.00 1.24 H new ATOM 0 HG3 PRO A 71 -12.109 2.030 3.437 1.00 1.24 H new ATOM 0 HD2 PRO A 71 -10.175 0.118 3.870 1.00 1.05 H new ATOM 0 HD3 PRO A 71 -11.852 -0.283 3.559 1.00 1.05 H new ATOM 649 N GLU A 72 -9.175 1.326 -0.967 1.00 0.70 N ATOM 650 CA GLU A 72 -7.900 1.767 -1.516 1.00 0.65 C ATOM 651 C GLU A 72 -7.671 3.245 -1.260 1.00 0.88 C ATOM 652 O GLU A 72 -6.602 3.655 -0.818 1.00 1.92 O ATOM 653 CB GLU A 72 -7.847 1.545 -3.026 1.00 0.66 C ATOM 654 CG GLU A 72 -7.971 0.101 -3.468 1.00 0.62 C ATOM 655 CD GLU A 72 -7.775 -0.034 -4.963 1.00 0.51 C ATOM 656 OE1 GLU A 72 -8.738 0.217 -5.715 1.00 0.55 O ATOM 657 OE2 GLU A 72 -6.652 -0.369 -5.396 1.00 0.61 O ATOM 0 H GLU A 72 -9.892 1.142 -1.669 1.00 0.70 H new ATOM 0 HA GLU A 72 -7.128 1.178 -1.020 1.00 0.65 H new ATOM 0 HB2 GLU A 72 -8.647 2.121 -3.491 1.00 0.66 H new ATOM 0 HB3 GLU A 72 -6.906 1.945 -3.404 1.00 0.66 H new ATOM 0 HG2 GLU A 72 -7.232 -0.506 -2.946 1.00 0.62 H new ATOM 0 HG3 GLU A 72 -8.953 -0.283 -3.191 1.00 0.62 H new ATOM 664 N GLU A 73 -8.686 4.040 -1.552 1.00 0.69 N ATOM 665 CA GLU A 73 -8.531 5.482 -1.595 1.00 0.74 C ATOM 666 C GLU A 73 -9.718 6.172 -0.924 1.00 0.83 C ATOM 667 O GLU A 73 -10.138 7.258 -1.323 1.00 1.12 O ATOM 668 CB GLU A 73 -8.397 5.909 -3.057 1.00 0.88 C ATOM 669 CG GLU A 73 -7.851 7.307 -3.261 1.00 1.10 C ATOM 670 CD GLU A 73 -7.781 7.666 -4.725 1.00 1.10 C ATOM 671 OE1 GLU A 73 -7.046 6.990 -5.470 1.00 1.25 O ATOM 672 OE2 GLU A 73 -8.436 8.653 -5.124 1.00 1.65 O ATOM 0 H GLU A 73 -9.628 3.710 -1.763 1.00 0.69 H new ATOM 0 HA GLU A 73 -7.636 5.778 -1.047 1.00 0.74 H new ATOM 0 HB2 GLU A 73 -7.746 5.201 -3.570 1.00 0.88 H new ATOM 0 HB3 GLU A 73 -9.376 5.843 -3.532 1.00 0.88 H new ATOM 0 HG2 GLU A 73 -8.483 8.025 -2.739 1.00 1.10 H new ATOM 0 HG3 GLU A 73 -6.857 7.378 -2.820 1.00 1.10 H new ATOM 679 N LYS A 74 -10.263 5.529 0.095 1.00 0.97 N ATOM 680 CA LYS A 74 -11.381 6.094 0.841 1.00 1.09 C ATOM 681 C LYS A 74 -10.886 6.704 2.148 1.00 1.20 C ATOM 682 O LYS A 74 -11.600 7.452 2.822 1.00 1.36 O ATOM 683 CB LYS A 74 -12.424 5.010 1.118 1.00 1.26 C ATOM 684 CG LYS A 74 -13.723 5.526 1.715 1.00 1.52 C ATOM 685 CD LYS A 74 -14.724 4.401 1.928 1.00 1.32 C ATOM 686 CE LYS A 74 -15.143 3.765 0.610 1.00 2.05 C ATOM 687 NZ LYS A 74 -16.098 2.647 0.807 1.00 2.48 N ATOM 0 H LYS A 74 -9.952 4.616 0.426 1.00 0.97 H new ATOM 0 HA LYS A 74 -11.844 6.881 0.246 1.00 1.09 H new ATOM 0 HB2 LYS A 74 -12.648 4.491 0.186 1.00 1.26 H new ATOM 0 HB3 LYS A 74 -11.994 4.274 1.797 1.00 1.26 H new ATOM 0 HG2 LYS A 74 -13.518 6.017 2.666 1.00 1.52 H new ATOM 0 HG3 LYS A 74 -14.155 6.278 1.055 1.00 1.52 H new ATOM 0 HD2 LYS A 74 -14.286 3.642 2.576 1.00 1.32 H new ATOM 0 HD3 LYS A 74 -15.604 4.789 2.441 1.00 1.32 H new ATOM 0 HE2 LYS A 74 -15.599 4.522 -0.028 1.00 2.05 H new ATOM 0 HE3 LYS A 74 -14.259 3.398 0.088 1.00 2.05 H new ATOM 0 HZ1 LYS A 74 -16.356 2.244 -0.116 1.00 2.48 H new ATOM 0 HZ2 LYS A 74 -15.655 1.912 1.394 1.00 2.48 H new ATOM 0 HZ3 LYS A 74 -16.953 3.001 1.281 1.00 2.48 H new ATOM 701 N LYS A 75 -9.651 6.385 2.494 1.00 1.27 N ATOM 702 CA LYS A 75 -9.037 6.894 3.707 1.00 1.54 C ATOM 703 C LYS A 75 -8.000 7.947 3.356 1.00 1.88 C ATOM 704 O LYS A 75 -8.189 9.119 3.735 1.00 2.30 O ATOM 705 CB LYS A 75 -8.391 5.762 4.507 1.00 1.93 C ATOM 706 CG LYS A 75 -9.386 4.752 5.054 1.00 2.79 C ATOM 707 CD LYS A 75 -8.689 3.688 5.886 1.00 3.73 C ATOM 708 CE LYS A 75 -9.680 2.696 6.470 1.00 4.55 C ATOM 709 NZ LYS A 75 -9.004 1.671 7.306 1.00 4.92 N ATOM 710 OXT LYS A 75 -7.018 7.606 2.670 1.00 2.55 O ATOM 0 H LYS A 75 -9.049 5.770 1.946 1.00 1.27 H new ATOM 0 HA LYS A 75 -9.813 7.346 4.325 1.00 1.54 H new ATOM 0 HB2 LYS A 75 -7.674 5.243 3.871 1.00 1.93 H new ATOM 0 HB3 LYS A 75 -7.829 6.191 5.337 1.00 1.93 H new ATOM 0 HG2 LYS A 75 -10.130 5.264 5.664 1.00 2.79 H new ATOM 0 HG3 LYS A 75 -9.920 4.280 4.229 1.00 2.79 H new ATOM 0 HD2 LYS A 75 -7.965 3.158 5.267 1.00 3.73 H new ATOM 0 HD3 LYS A 75 -8.131 4.164 6.693 1.00 3.73 H new ATOM 0 HE2 LYS A 75 -10.416 3.229 7.072 1.00 4.55 H new ATOM 0 HE3 LYS A 75 -10.223 2.206 5.662 1.00 4.55 H new ATOM 0 HZ1 LYS A 75 -9.716 1.140 7.847 1.00 4.92 H new ATOM 0 HZ2 LYS A 75 -8.476 1.017 6.694 1.00 4.92 H new ATOM 0 HZ3 LYS A 75 -8.347 2.137 7.963 1.00 4.92 H new TER 724 LYS A 75