USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=9 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 Set 1.1: A 36 LYS NZ :NH3+ 167:sc= 0.872 (180deg=-0.133) USER MOD Set 1.2: A 59 CYS SG : rot 137:sc= 0.683 USER MOD Single : A 28 GLN :FLIP amide:sc= 0 F(o=-0.63,f=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot -154:sc= -2.34! USER MOD Single : A 38 HIS : no HD1:sc= 0 X(o=0,f=-0.067) USER MOD Single : A 42 MET CE :methyl -118:sc= -1.79 (180deg=-5.52!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 56 CYS SG : rot 180:sc= 0.837 USER MOD Single : A 57 LYS NZ :NH3+ -156:sc= 1.08 (180deg=0.441) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 28 -9.340 4.843 -6.819 1.00 0.85 N ATOM 2 CA GLN A 28 -9.120 3.521 -6.187 1.00 0.69 C ATOM 3 C GLN A 28 -7.650 3.138 -6.276 1.00 0.59 C ATOM 4 O GLN A 28 -7.217 2.525 -7.252 1.00 0.59 O ATOM 5 CB GLN A 28 -9.985 2.445 -6.854 1.00 0.73 C ATOM 6 CG GLN A 28 -11.480 2.677 -6.695 1.00 1.19 C ATOM 7 CD GLN A 28 -12.319 1.515 -7.198 1.00 1.20 C ATOM 8 OE1 GLN A 28 -11.820 0.802 -8.197 1.00 1.57 O flip ATOM 9 NE2 GLN A 28 -13.411 1.263 -6.694 1.00 1.70 N flip ATOM 0 HA GLN A 28 -9.409 3.591 -5.138 1.00 0.69 H new ATOM 0 HB2 GLN A 28 -9.744 2.404 -7.916 1.00 0.73 H new ATOM 0 HB3 GLN A 28 -9.730 1.473 -6.432 1.00 0.73 H new ATOM 0 HG2 GLN A 28 -11.705 2.851 -5.643 1.00 1.19 H new ATOM 0 HG3 GLN A 28 -11.761 3.581 -7.235 1.00 1.19 H new ATOM 0 HE21 GLN A 28 -13.762 1.835 -5.926 1.00 1.70 H new ATOM 0 HE22 GLN A 28 -13.966 0.482 -7.044 1.00 1.70 H new ATOM 20 N ALA A 29 -6.878 3.534 -5.273 1.00 0.55 N ATOM 21 CA ALA A 29 -5.466 3.199 -5.216 1.00 0.47 C ATOM 22 C ALA A 29 -5.033 2.897 -3.786 1.00 0.40 C ATOM 23 O ALA A 29 -5.497 3.540 -2.841 1.00 0.52 O ATOM 24 CB ALA A 29 -4.633 4.336 -5.788 1.00 0.55 C ATOM 0 H ALA A 29 -7.210 4.090 -4.485 1.00 0.55 H new ATOM 0 HA ALA A 29 -5.305 2.304 -5.816 1.00 0.47 H new ATOM 0 HB1 ALA A 29 -3.576 4.073 -5.740 1.00 0.55 H new ATOM 0 HB2 ALA A 29 -4.917 4.509 -6.826 1.00 0.55 H new ATOM 0 HB3 ALA A 29 -4.808 5.242 -5.209 1.00 0.55 H new ATOM 30 N VAL A 30 -4.166 1.907 -3.630 1.00 0.27 N ATOM 31 CA VAL A 30 -3.558 1.623 -2.338 1.00 0.21 C ATOM 32 C VAL A 30 -2.189 2.290 -2.268 1.00 0.22 C ATOM 33 O VAL A 30 -1.465 2.325 -3.263 1.00 0.33 O ATOM 34 CB VAL A 30 -3.403 0.104 -2.077 1.00 0.17 C ATOM 35 CG1 VAL A 30 -4.739 -0.609 -2.191 1.00 0.15 C ATOM 36 CG2 VAL A 30 -2.394 -0.515 -3.027 1.00 0.24 C ATOM 0 H VAL A 30 -3.868 1.287 -4.383 1.00 0.27 H new ATOM 0 HA VAL A 30 -4.221 2.020 -1.569 1.00 0.21 H new ATOM 0 HB VAL A 30 -3.034 -0.017 -1.059 1.00 0.17 H new ATOM 0 HG11 VAL A 30 -4.600 -1.674 -2.003 1.00 0.15 H new ATOM 0 HG12 VAL A 30 -5.434 -0.199 -1.458 1.00 0.15 H new ATOM 0 HG13 VAL A 30 -5.143 -0.467 -3.193 1.00 0.15 H new ATOM 0 HG21 VAL A 30 -2.306 -1.582 -2.820 1.00 0.24 H new ATOM 0 HG22 VAL A 30 -2.726 -0.371 -4.055 1.00 0.24 H new ATOM 0 HG23 VAL A 30 -1.424 -0.038 -2.889 1.00 0.24 H new ATOM 46 N GLU A 31 -1.834 2.825 -1.111 1.00 0.15 N ATOM 47 CA GLU A 31 -0.564 3.519 -0.973 1.00 0.18 C ATOM 48 C GLU A 31 0.316 2.849 0.066 1.00 0.11 C ATOM 49 O GLU A 31 -0.090 2.636 1.208 1.00 0.16 O ATOM 50 CB GLU A 31 -0.783 4.978 -0.592 1.00 0.30 C ATOM 51 CG GLU A 31 0.509 5.781 -0.509 1.00 1.31 C ATOM 52 CD GLU A 31 0.277 7.242 -0.188 1.00 1.37 C ATOM 53 OE1 GLU A 31 -0.164 7.992 -1.081 1.00 1.60 O ATOM 54 OE2 GLU A 31 0.525 7.648 0.965 1.00 1.74 O ATOM 0 H GLU A 31 -2.400 2.793 -0.263 1.00 0.15 H new ATOM 0 HA GLU A 31 -0.061 3.475 -1.939 1.00 0.18 H new ATOM 0 HB2 GLU A 31 -1.444 5.442 -1.324 1.00 0.30 H new ATOM 0 HB3 GLU A 31 -1.292 5.022 0.371 1.00 0.30 H new ATOM 0 HG2 GLU A 31 1.153 5.345 0.254 1.00 1.31 H new ATOM 0 HG3 GLU A 31 1.041 5.703 -1.457 1.00 1.31 H new ATOM 61 N TYR A 32 1.524 2.528 -0.341 1.00 0.15 N ATOM 62 CA TYR A 32 2.498 1.929 0.549 1.00 0.14 C ATOM 63 C TYR A 32 3.674 2.870 0.733 1.00 0.15 C ATOM 64 O TYR A 32 4.145 3.476 -0.231 1.00 0.18 O ATOM 65 CB TYR A 32 2.985 0.588 -0.002 1.00 0.18 C ATOM 66 CG TYR A 32 1.932 -0.495 -0.010 1.00 0.17 C ATOM 67 CD1 TYR A 32 1.765 -1.326 1.088 1.00 0.17 C ATOM 68 CD2 TYR A 32 1.110 -0.690 -1.111 1.00 0.20 C ATOM 69 CE1 TYR A 32 0.809 -2.323 1.090 1.00 0.19 C ATOM 70 CE2 TYR A 32 0.151 -1.685 -1.120 1.00 0.21 C ATOM 71 CZ TYR A 32 0.005 -2.499 -0.015 1.00 0.20 C ATOM 72 OH TYR A 32 -0.947 -3.491 -0.011 1.00 0.23 O ATOM 0 H TYR A 32 1.859 2.673 -1.293 1.00 0.15 H new ATOM 0 HA TYR A 32 2.022 1.752 1.513 1.00 0.14 H new ATOM 0 HB2 TYR A 32 3.347 0.735 -1.020 1.00 0.18 H new ATOM 0 HB3 TYR A 32 3.834 0.250 0.592 1.00 0.18 H new ATOM 0 HD1 TYR A 32 2.393 -1.191 1.956 1.00 0.17 H new ATOM 0 HD2 TYR A 32 1.222 -0.053 -1.976 1.00 0.20 H new ATOM 0 HE1 TYR A 32 0.692 -2.961 1.953 1.00 0.19 H new ATOM 0 HE2 TYR A 32 -0.480 -1.825 -1.986 1.00 0.21 H new ATOM 0 HH TYR A 32 -1.431 -3.483 -0.863 1.00 0.23 H new ATOM 82 N ALA A 33 4.132 3.005 1.963 1.00 0.14 N ATOM 83 CA ALA A 33 5.254 3.870 2.264 1.00 0.15 C ATOM 84 C ALA A 33 6.333 3.110 3.017 1.00 0.25 C ATOM 85 O ALA A 33 6.104 2.611 4.118 1.00 0.35 O ATOM 86 CB ALA A 33 4.796 5.077 3.068 1.00 0.18 C ATOM 0 H ALA A 33 3.741 2.524 2.773 1.00 0.14 H new ATOM 0 HA ALA A 33 5.676 4.220 1.322 1.00 0.15 H new ATOM 0 HB1 ALA A 33 5.652 5.716 3.285 1.00 0.18 H new ATOM 0 HB2 ALA A 33 4.060 5.639 2.493 1.00 0.18 H new ATOM 0 HB3 ALA A 33 4.347 4.742 4.003 1.00 0.18 H new ATOM 92 N CYS A 34 7.502 3.005 2.412 1.00 0.28 N ATOM 93 CA CYS A 34 8.624 2.352 3.054 1.00 0.42 C ATOM 94 C CYS A 34 9.322 3.329 3.982 1.00 0.43 C ATOM 95 O CYS A 34 9.229 4.547 3.809 1.00 0.44 O ATOM 96 CB CYS A 34 9.602 1.805 2.007 1.00 0.49 C ATOM 97 SG CYS A 34 11.173 1.213 2.687 1.00 1.55 S ATOM 0 H CYS A 34 7.697 3.364 1.477 1.00 0.28 H new ATOM 0 HA CYS A 34 8.256 1.510 3.641 1.00 0.42 H new ATOM 0 HB2 CYS A 34 9.121 0.987 1.471 1.00 0.49 H new ATOM 0 HB3 CYS A 34 9.808 2.587 1.277 1.00 0.49 H new ATOM 0 HG CYS A 34 12.097 1.292 1.776 1.00 1.55 H new ATOM 102 N GLU A 35 10.020 2.787 4.971 1.00 0.57 N ATOM 103 CA GLU A 35 10.725 3.591 5.957 1.00 0.65 C ATOM 104 C GLU A 35 11.945 4.267 5.336 1.00 0.62 C ATOM 105 O GLU A 35 12.645 5.034 5.993 1.00 0.72 O ATOM 106 CB GLU A 35 11.125 2.718 7.147 1.00 0.85 C ATOM 107 CG GLU A 35 11.932 1.488 6.765 1.00 0.89 C ATOM 108 CD GLU A 35 12.134 0.555 7.936 1.00 1.21 C ATOM 109 OE1 GLU A 35 12.977 0.857 8.803 1.00 1.46 O ATOM 110 OE2 GLU A 35 11.440 -0.483 8.002 1.00 1.99 O ATOM 0 H GLU A 35 10.113 1.781 5.111 1.00 0.57 H new ATOM 0 HA GLU A 35 10.059 4.378 6.311 1.00 0.65 H new ATOM 0 HB2 GLU A 35 11.706 3.319 7.847 1.00 0.85 H new ATOM 0 HB3 GLU A 35 10.224 2.401 7.671 1.00 0.85 H new ATOM 0 HG2 GLU A 35 11.423 0.956 5.962 1.00 0.89 H new ATOM 0 HG3 GLU A 35 12.902 1.798 6.377 1.00 0.89 H new ATOM 117 N LYS A 36 12.195 3.966 4.064 1.00 0.56 N ATOM 118 CA LYS A 36 13.197 4.664 3.291 1.00 0.66 C ATOM 119 C LYS A 36 12.662 6.039 2.891 1.00 0.64 C ATOM 120 O LYS A 36 13.422 6.955 2.578 1.00 0.85 O ATOM 121 CB LYS A 36 13.534 3.846 2.044 1.00 0.74 C ATOM 122 CG LYS A 36 14.706 4.389 1.256 1.00 1.12 C ATOM 123 CD LYS A 36 16.028 4.159 1.976 1.00 1.10 C ATOM 124 CE LYS A 36 16.468 2.704 1.896 1.00 1.30 C ATOM 125 NZ LYS A 36 16.910 2.331 0.525 1.00 1.74 N ATOM 0 H LYS A 36 11.706 3.233 3.550 1.00 0.56 H new ATOM 0 HA LYS A 36 14.101 4.794 3.887 1.00 0.66 H new ATOM 0 HB2 LYS A 36 13.752 2.820 2.342 1.00 0.74 H new ATOM 0 HB3 LYS A 36 12.658 3.810 1.396 1.00 0.74 H new ATOM 0 HG2 LYS A 36 14.738 3.911 0.277 1.00 1.12 H new ATOM 0 HG3 LYS A 36 14.566 5.456 1.086 1.00 1.12 H new ATOM 0 HD2 LYS A 36 16.796 4.796 1.538 1.00 1.10 H new ATOM 0 HD3 LYS A 36 15.929 4.452 3.021 1.00 1.10 H new ATOM 0 HE2 LYS A 36 17.283 2.532 2.599 1.00 1.30 H new ATOM 0 HE3 LYS A 36 15.644 2.059 2.200 1.00 1.30 H new ATOM 0 HZ1 LYS A 36 17.403 1.416 0.556 1.00 1.74 H new ATOM 0 HZ2 LYS A 36 16.081 2.257 -0.099 1.00 1.74 H new ATOM 0 HZ3 LYS A 36 17.555 3.059 0.158 1.00 1.74 H new ATOM 139 N GLY A 37 11.339 6.167 2.906 1.00 0.50 N ATOM 140 CA GLY A 37 10.701 7.424 2.571 1.00 0.59 C ATOM 141 C GLY A 37 9.861 7.327 1.313 1.00 0.46 C ATOM 142 O GLY A 37 9.009 8.181 1.060 1.00 0.62 O ATOM 0 H GLY A 37 10.694 5.415 3.147 1.00 0.50 H new ATOM 0 HA2 GLY A 37 10.071 7.742 3.402 1.00 0.59 H new ATOM 0 HA3 GLY A 37 11.463 8.191 2.438 1.00 0.59 H new ATOM 146 N HIS A 38 10.086 6.275 0.536 1.00 0.30 N ATOM 147 CA HIS A 38 9.413 6.094 -0.743 1.00 0.33 C ATOM 148 C HIS A 38 7.956 5.686 -0.562 1.00 0.28 C ATOM 149 O HIS A 38 7.649 4.738 0.165 1.00 0.40 O ATOM 150 CB HIS A 38 10.132 5.030 -1.578 1.00 0.53 C ATOM 151 CG HIS A 38 11.479 5.444 -2.093 1.00 1.15 C ATOM 152 ND1 HIS A 38 12.607 5.379 -1.308 1.00 1.74 N ATOM 153 CD2 HIS A 38 11.827 5.879 -3.328 1.00 2.06 C ATOM 154 CE1 HIS A 38 13.610 5.764 -2.083 1.00 2.22 C ATOM 155 NE2 HIS A 38 13.184 6.079 -3.312 1.00 2.52 N ATOM 0 H HIS A 38 10.737 5.527 0.774 1.00 0.30 H new ATOM 0 HA HIS A 38 9.441 7.053 -1.260 1.00 0.33 H new ATOM 0 HB2 HIS A 38 10.250 4.131 -0.973 1.00 0.53 H new ATOM 0 HB3 HIS A 38 9.500 4.764 -2.425 1.00 0.53 H new ATOM 0 HD2 HIS A 38 11.163 6.038 -4.165 1.00 2.06 H new ATOM 0 HE1 HIS A 38 14.640 5.817 -1.764 1.00 2.22 H new ATOM 0 HE2 HIS A 38 13.759 6.406 -4.089 1.00 2.52 H new ATOM 163 N ARG A 39 7.066 6.417 -1.218 1.00 0.22 N ATOM 164 CA ARG A 39 5.664 6.039 -1.293 1.00 0.18 C ATOM 165 C ARG A 39 5.335 5.623 -2.719 1.00 0.20 C ATOM 166 O ARG A 39 5.984 6.070 -3.667 1.00 0.31 O ATOM 167 CB ARG A 39 4.742 7.189 -0.882 1.00 0.21 C ATOM 168 CG ARG A 39 4.923 7.657 0.549 1.00 0.23 C ATOM 169 CD ARG A 39 3.792 8.579 0.971 1.00 0.36 C ATOM 170 NE ARG A 39 3.986 9.104 2.321 1.00 0.88 N ATOM 171 CZ ARG A 39 3.051 9.091 3.274 1.00 1.39 C ATOM 172 NH1 ARG A 39 1.844 8.591 3.037 1.00 1.52 N ATOM 173 NH2 ARG A 39 3.324 9.594 4.470 1.00 1.99 N ATOM 0 H ARG A 39 7.294 7.282 -1.709 1.00 0.22 H new ATOM 0 HA ARG A 39 5.501 5.212 -0.602 1.00 0.18 H new ATOM 0 HB2 ARG A 39 4.913 8.032 -1.551 1.00 0.21 H new ATOM 0 HB3 ARG A 39 3.707 6.876 -1.021 1.00 0.21 H new ATOM 0 HG2 ARG A 39 4.961 6.795 1.215 1.00 0.23 H new ATOM 0 HG3 ARG A 39 5.876 8.177 0.647 1.00 0.23 H new ATOM 0 HD2 ARG A 39 3.719 9.408 0.267 1.00 0.36 H new ATOM 0 HD3 ARG A 39 2.847 8.038 0.925 1.00 0.36 H new ATOM 0 HE ARG A 39 4.895 9.507 2.550 1.00 0.88 H new ATOM 0 HH11 ARG A 39 1.621 8.210 2.117 1.00 1.52 H new ATOM 0 HH12 ARG A 39 1.140 8.588 3.775 1.00 1.52 H new ATOM 0 HH21 ARG A 39 4.245 9.989 4.659 1.00 1.99 H new ATOM 0 HH22 ARG A 39 2.613 9.586 5.201 1.00 1.99 H new ATOM 187 N PHE A 40 4.341 4.766 -2.869 1.00 0.15 N ATOM 188 CA PHE A 40 3.909 4.326 -4.185 1.00 0.16 C ATOM 189 C PHE A 40 2.513 3.729 -4.117 1.00 0.14 C ATOM 190 O PHE A 40 2.093 3.225 -3.072 1.00 0.13 O ATOM 191 CB PHE A 40 4.899 3.308 -4.775 1.00 0.17 C ATOM 192 CG PHE A 40 5.172 2.119 -3.892 1.00 0.15 C ATOM 193 CD1 PHE A 40 6.105 2.198 -2.869 1.00 0.16 C ATOM 194 CD2 PHE A 40 4.501 0.924 -4.089 1.00 0.16 C ATOM 195 CE1 PHE A 40 6.361 1.111 -2.061 1.00 0.16 C ATOM 196 CE2 PHE A 40 4.754 -0.169 -3.283 1.00 0.18 C ATOM 197 CZ PHE A 40 5.684 -0.076 -2.268 1.00 0.17 C ATOM 0 H PHE A 40 3.816 4.360 -2.094 1.00 0.15 H new ATOM 0 HA PHE A 40 3.883 5.196 -4.841 1.00 0.16 H new ATOM 0 HB2 PHE A 40 4.511 2.954 -5.730 1.00 0.17 H new ATOM 0 HB3 PHE A 40 5.841 3.815 -4.982 1.00 0.17 H new ATOM 0 HD1 PHE A 40 6.638 3.123 -2.703 1.00 0.16 H new ATOM 0 HD2 PHE A 40 3.772 0.846 -4.882 1.00 0.16 H new ATOM 0 HE1 PHE A 40 7.090 1.187 -1.267 1.00 0.16 H new ATOM 0 HE2 PHE A 40 4.224 -1.096 -3.447 1.00 0.18 H new ATOM 0 HZ PHE A 40 5.883 -0.929 -1.636 1.00 0.17 H new ATOM 207 N GLU A 41 1.799 3.797 -5.229 1.00 0.15 N ATOM 208 CA GLU A 41 0.451 3.265 -5.304 1.00 0.15 C ATOM 209 C GLU A 41 0.405 2.055 -6.228 1.00 0.15 C ATOM 210 O GLU A 41 1.098 2.011 -7.246 1.00 0.22 O ATOM 211 CB GLU A 41 -0.533 4.343 -5.768 1.00 0.26 C ATOM 212 CG GLU A 41 -0.101 5.079 -7.026 1.00 1.02 C ATOM 213 CD GLU A 41 -1.143 6.065 -7.509 1.00 0.91 C ATOM 214 OE1 GLU A 41 -1.141 7.225 -7.038 1.00 1.11 O ATOM 215 OE2 GLU A 41 -1.974 5.687 -8.364 1.00 1.38 O ATOM 0 H GLU A 41 2.134 4.218 -6.096 1.00 0.15 H new ATOM 0 HA GLU A 41 0.153 2.944 -4.306 1.00 0.15 H new ATOM 0 HB2 GLU A 41 -1.504 3.881 -5.946 1.00 0.26 H new ATOM 0 HB3 GLU A 41 -0.667 5.067 -4.964 1.00 0.26 H new ATOM 0 HG2 GLU A 41 0.832 5.608 -6.831 1.00 1.02 H new ATOM 0 HG3 GLU A 41 0.102 4.355 -7.815 1.00 1.02 H new ATOM 222 N MET A 42 -0.398 1.069 -5.859 1.00 0.16 N ATOM 223 CA MET A 42 -0.502 -0.166 -6.627 1.00 0.25 C ATOM 224 C MET A 42 -1.964 -0.555 -6.823 1.00 0.22 C ATOM 225 O MET A 42 -2.830 -0.146 -6.048 1.00 0.19 O ATOM 226 CB MET A 42 0.260 -1.301 -5.925 1.00 0.36 C ATOM 227 CG MET A 42 1.772 -1.128 -5.958 1.00 0.45 C ATOM 228 SD MET A 42 2.663 -2.591 -5.387 1.00 0.41 S ATOM 229 CE MET A 42 2.017 -2.753 -3.730 1.00 0.62 C ATOM 0 H MET A 42 -0.990 1.099 -5.029 1.00 0.16 H new ATOM 0 HA MET A 42 -0.054 0.002 -7.606 1.00 0.25 H new ATOM 0 HB2 MET A 42 -0.068 -1.361 -4.887 1.00 0.36 H new ATOM 0 HB3 MET A 42 0.000 -2.249 -6.397 1.00 0.36 H new ATOM 0 HG2 MET A 42 2.083 -0.894 -6.976 1.00 0.45 H new ATOM 0 HG3 MET A 42 2.048 -0.276 -5.337 1.00 0.45 H new ATOM 0 HE1 MET A 42 2.829 -2.647 -3.011 1.00 0.62 H new ATOM 0 HE2 MET A 42 1.272 -1.978 -3.553 1.00 0.62 H new ATOM 0 HE3 MET A 42 1.555 -3.734 -3.614 1.00 0.62 H new ATOM 239 N PRO A 43 -2.264 -1.322 -7.885 1.00 0.29 N ATOM 240 CA PRO A 43 -3.625 -1.781 -8.160 1.00 0.30 C ATOM 241 C PRO A 43 -4.054 -2.943 -7.265 1.00 0.25 C ATOM 242 O PRO A 43 -3.406 -3.992 -7.224 1.00 0.30 O ATOM 243 CB PRO A 43 -3.557 -2.225 -9.620 1.00 0.43 C ATOM 244 CG PRO A 43 -2.141 -2.632 -9.831 1.00 0.54 C ATOM 245 CD PRO A 43 -1.308 -1.772 -8.918 1.00 0.41 C ATOM 0 HA PRO A 43 -4.361 -1.000 -7.967 1.00 0.30 H new ATOM 0 HB2 PRO A 43 -4.239 -3.053 -9.813 1.00 0.43 H new ATOM 0 HB3 PRO A 43 -3.840 -1.415 -10.293 1.00 0.43 H new ATOM 0 HG2 PRO A 43 -2.003 -3.689 -9.601 1.00 0.54 H new ATOM 0 HG3 PRO A 43 -1.848 -2.491 -10.871 1.00 0.54 H new ATOM 0 HD2 PRO A 43 -0.483 -2.335 -8.481 1.00 0.41 H new ATOM 0 HD3 PRO A 43 -0.871 -0.929 -9.452 1.00 0.41 H new ATOM 253 N PHE A 44 -5.149 -2.733 -6.554 1.00 0.23 N ATOM 254 CA PHE A 44 -5.760 -3.752 -5.710 1.00 0.21 C ATOM 255 C PHE A 44 -7.274 -3.631 -5.800 1.00 0.23 C ATOM 256 O PHE A 44 -7.787 -2.839 -6.590 1.00 0.24 O ATOM 257 CB PHE A 44 -5.305 -3.613 -4.251 1.00 0.22 C ATOM 258 CG PHE A 44 -4.049 -4.377 -3.924 1.00 0.27 C ATOM 259 CD1 PHE A 44 -4.096 -5.723 -3.601 1.00 0.33 C ATOM 260 CD2 PHE A 44 -2.817 -3.742 -3.948 1.00 0.29 C ATOM 261 CE1 PHE A 44 -2.940 -6.420 -3.307 1.00 0.39 C ATOM 262 CE2 PHE A 44 -1.658 -4.433 -3.657 1.00 0.36 C ATOM 263 CZ PHE A 44 -1.742 -5.800 -3.306 1.00 0.40 C ATOM 0 H PHE A 44 -5.646 -1.842 -6.545 1.00 0.23 H new ATOM 0 HA PHE A 44 -5.444 -4.734 -6.063 1.00 0.21 H new ATOM 0 HB2 PHE A 44 -5.143 -2.558 -4.031 1.00 0.22 H new ATOM 0 HB3 PHE A 44 -6.107 -3.956 -3.597 1.00 0.22 H new ATOM 0 HD1 PHE A 44 -5.047 -6.234 -3.579 1.00 0.33 H new ATOM 0 HD2 PHE A 44 -2.763 -2.693 -4.198 1.00 0.29 H new ATOM 0 HE1 PHE A 44 -2.996 -7.473 -3.075 1.00 0.39 H new ATOM 0 HE2 PHE A 44 -0.700 -3.936 -3.697 1.00 0.36 H new ATOM 0 HZ PHE A 44 -0.850 -6.346 -3.038 1.00 0.40 H new ATOM 273 N SER A 45 -7.983 -4.445 -5.041 1.00 0.27 N ATOM 274 CA SER A 45 -9.431 -4.356 -4.983 1.00 0.33 C ATOM 275 C SER A 45 -9.853 -3.485 -3.810 1.00 0.33 C ATOM 276 O SER A 45 -9.281 -3.563 -2.720 1.00 0.32 O ATOM 277 CB SER A 45 -10.038 -5.743 -4.824 1.00 0.38 C ATOM 278 OG SER A 45 -11.455 -5.704 -4.896 1.00 1.37 O ATOM 0 H SER A 45 -7.580 -5.176 -4.455 1.00 0.27 H new ATOM 0 HA SER A 45 -9.788 -3.912 -5.912 1.00 0.33 H new ATOM 0 HB2 SER A 45 -9.651 -6.401 -5.602 1.00 0.38 H new ATOM 0 HB3 SER A 45 -9.733 -6.167 -3.867 1.00 0.38 H new ATOM 0 HG SER A 45 -11.813 -6.610 -4.792 1.00 1.37 H new ATOM 284 N VAL A 46 -10.873 -2.675 -4.031 1.00 0.40 N ATOM 285 CA VAL A 46 -11.375 -1.772 -3.012 1.00 0.47 C ATOM 286 C VAL A 46 -12.201 -2.535 -1.978 1.00 0.47 C ATOM 287 O VAL A 46 -12.523 -2.014 -0.908 1.00 0.59 O ATOM 288 CB VAL A 46 -12.215 -0.650 -3.660 1.00 0.59 C ATOM 289 CG1 VAL A 46 -13.595 -1.149 -4.066 1.00 1.00 C ATOM 290 CG2 VAL A 46 -12.315 0.565 -2.750 1.00 0.91 C ATOM 0 H VAL A 46 -11.374 -2.625 -4.918 1.00 0.40 H new ATOM 0 HA VAL A 46 -10.526 -1.318 -2.501 1.00 0.47 H new ATOM 0 HB VAL A 46 -11.697 -0.341 -4.568 1.00 0.59 H new ATOM 0 HG11 VAL A 46 -14.158 -0.333 -4.518 1.00 1.00 H new ATOM 0 HG12 VAL A 46 -13.491 -1.961 -4.786 1.00 1.00 H new ATOM 0 HG13 VAL A 46 -14.125 -1.511 -3.185 1.00 1.00 H new ATOM 0 HG21 VAL A 46 -12.913 1.336 -3.237 1.00 0.91 H new ATOM 0 HG22 VAL A 46 -12.788 0.278 -1.811 1.00 0.91 H new ATOM 0 HG23 VAL A 46 -11.316 0.953 -2.550 1.00 0.91 H new ATOM 300 N GLU A 47 -12.527 -3.782 -2.302 1.00 0.39 N ATOM 301 CA GLU A 47 -13.284 -4.640 -1.401 1.00 0.47 C ATOM 302 C GLU A 47 -12.378 -5.709 -0.798 1.00 0.42 C ATOM 303 O GLU A 47 -12.845 -6.645 -0.143 1.00 0.54 O ATOM 304 CB GLU A 47 -14.447 -5.291 -2.146 1.00 0.60 C ATOM 305 CG GLU A 47 -15.430 -4.288 -2.725 1.00 0.70 C ATOM 306 CD GLU A 47 -16.532 -4.948 -3.523 1.00 0.90 C ATOM 307 OE1 GLU A 47 -16.325 -5.215 -4.725 1.00 0.81 O ATOM 308 OE2 GLU A 47 -17.612 -5.199 -2.953 1.00 1.25 O ATOM 0 H GLU A 47 -12.276 -4.222 -3.188 1.00 0.39 H new ATOM 0 HA GLU A 47 -13.684 -4.028 -0.592 1.00 0.47 H new ATOM 0 HB2 GLU A 47 -14.052 -5.908 -2.953 1.00 0.60 H new ATOM 0 HB3 GLU A 47 -14.977 -5.957 -1.465 1.00 0.60 H new ATOM 0 HG2 GLU A 47 -15.871 -3.708 -1.915 1.00 0.70 H new ATOM 0 HG3 GLU A 47 -14.894 -3.587 -3.364 1.00 0.70 H new ATOM 315 N ALA A 48 -11.079 -5.559 -1.020 1.00 0.32 N ATOM 316 CA ALA A 48 -10.097 -6.501 -0.505 1.00 0.32 C ATOM 317 C ALA A 48 -9.535 -6.016 0.819 1.00 0.29 C ATOM 318 O ALA A 48 -9.655 -4.841 1.162 1.00 0.35 O ATOM 319 CB ALA A 48 -8.968 -6.689 -1.508 1.00 0.34 C ATOM 0 H ALA A 48 -10.680 -4.789 -1.557 1.00 0.32 H new ATOM 0 HA ALA A 48 -10.593 -7.458 -0.345 1.00 0.32 H new ATOM 0 HB1 ALA A 48 -8.241 -7.396 -1.109 1.00 0.34 H new ATOM 0 HB2 ALA A 48 -9.373 -7.074 -2.444 1.00 0.34 H new ATOM 0 HB3 ALA A 48 -8.480 -5.731 -1.690 1.00 0.34 H new ATOM 325 N GLU A 49 -8.933 -6.925 1.562 1.00 0.29 N ATOM 326 CA GLU A 49 -8.261 -6.576 2.798 1.00 0.31 C ATOM 327 C GLU A 49 -6.812 -6.230 2.501 1.00 0.29 C ATOM 328 O GLU A 49 -5.925 -7.081 2.610 1.00 0.53 O ATOM 329 CB GLU A 49 -8.343 -7.731 3.792 1.00 0.45 C ATOM 330 CG GLU A 49 -9.760 -8.039 4.244 1.00 1.34 C ATOM 331 CD GLU A 49 -9.828 -9.245 5.151 1.00 1.86 C ATOM 332 OE1 GLU A 49 -9.502 -9.113 6.349 1.00 2.59 O ATOM 333 OE2 GLU A 49 -10.212 -10.332 4.675 1.00 2.15 O ATOM 0 H GLU A 49 -8.896 -7.917 1.328 1.00 0.29 H new ATOM 0 HA GLU A 49 -8.752 -5.711 3.244 1.00 0.31 H new ATOM 0 HB2 GLU A 49 -7.913 -8.623 3.337 1.00 0.45 H new ATOM 0 HB3 GLU A 49 -7.735 -7.493 4.665 1.00 0.45 H new ATOM 0 HG2 GLU A 49 -10.168 -7.173 4.765 1.00 1.34 H new ATOM 0 HG3 GLU A 49 -10.388 -8.210 3.370 1.00 1.34 H new ATOM 340 N ILE A 50 -6.590 -4.977 2.113 1.00 0.17 N ATOM 341 CA ILE A 50 -5.275 -4.516 1.689 1.00 0.17 C ATOM 342 C ILE A 50 -4.245 -4.735 2.793 1.00 0.15 C ATOM 343 O ILE A 50 -4.368 -4.183 3.891 1.00 0.15 O ATOM 344 CB ILE A 50 -5.305 -3.019 1.291 1.00 0.24 C ATOM 345 CG1 ILE A 50 -6.398 -2.770 0.249 1.00 0.32 C ATOM 346 CG2 ILE A 50 -3.954 -2.567 0.751 1.00 0.29 C ATOM 347 CD1 ILE A 50 -6.327 -3.689 -0.952 1.00 0.36 C ATOM 0 H ILE A 50 -7.313 -4.258 2.084 1.00 0.17 H new ATOM 0 HA ILE A 50 -4.990 -5.100 0.814 1.00 0.17 H new ATOM 0 HB ILE A 50 -5.526 -2.437 2.186 1.00 0.24 H new ATOM 0 HG12 ILE A 50 -7.372 -2.886 0.725 1.00 0.32 H new ATOM 0 HG13 ILE A 50 -6.331 -1.737 -0.093 1.00 0.32 H new ATOM 0 HG21 ILE A 50 -4.005 -1.513 0.480 1.00 0.29 H new ATOM 0 HG22 ILE A 50 -3.191 -2.709 1.516 1.00 0.29 H new ATOM 0 HG23 ILE A 50 -3.699 -3.156 -0.130 1.00 0.29 H new ATOM 0 HD11 ILE A 50 -7.135 -3.448 -1.643 1.00 0.36 H new ATOM 0 HD12 ILE A 50 -5.369 -3.558 -1.455 1.00 0.36 H new ATOM 0 HD13 ILE A 50 -6.426 -4.724 -0.625 1.00 0.36 H new ATOM 359 N PRO A 51 -3.236 -5.577 2.507 1.00 0.17 N ATOM 360 CA PRO A 51 -2.186 -5.941 3.467 1.00 0.19 C ATOM 361 C PRO A 51 -1.528 -4.726 4.109 1.00 0.16 C ATOM 362 O PRO A 51 -1.165 -3.777 3.417 1.00 0.16 O ATOM 363 CB PRO A 51 -1.171 -6.697 2.610 1.00 0.27 C ATOM 364 CG PRO A 51 -1.969 -7.258 1.490 1.00 0.37 C ATOM 365 CD PRO A 51 -3.042 -6.247 1.207 1.00 0.23 C ATOM 0 HA PRO A 51 -2.586 -6.519 4.300 1.00 0.19 H new ATOM 0 HB2 PRO A 51 -0.388 -6.033 2.245 1.00 0.27 H new ATOM 0 HB3 PRO A 51 -0.680 -7.485 3.180 1.00 0.27 H new ATOM 0 HG2 PRO A 51 -1.346 -7.424 0.611 1.00 0.37 H new ATOM 0 HG3 PRO A 51 -2.401 -8.221 1.761 1.00 0.37 H new ATOM 0 HD2 PRO A 51 -2.735 -5.542 0.434 1.00 0.23 H new ATOM 0 HD3 PRO A 51 -3.959 -6.722 0.859 1.00 0.23 H new ATOM 373 N PRO A 52 -1.381 -4.747 5.449 1.00 0.17 N ATOM 374 CA PRO A 52 -0.758 -3.654 6.211 1.00 0.16 C ATOM 375 C PRO A 52 0.691 -3.398 5.804 1.00 0.15 C ATOM 376 O PRO A 52 1.245 -2.338 6.086 1.00 0.16 O ATOM 377 CB PRO A 52 -0.817 -4.141 7.663 1.00 0.22 C ATOM 378 CG PRO A 52 -1.898 -5.162 7.677 1.00 0.24 C ATOM 379 CD PRO A 52 -1.835 -5.832 6.336 1.00 0.23 C ATOM 0 HA PRO A 52 -1.273 -2.709 6.039 1.00 0.16 H new ATOM 0 HB2 PRO A 52 0.135 -4.569 7.976 1.00 0.22 H new ATOM 0 HB3 PRO A 52 -1.038 -3.321 8.347 1.00 0.22 H new ATOM 0 HG2 PRO A 52 -1.748 -5.881 8.482 1.00 0.24 H new ATOM 0 HG3 PRO A 52 -2.872 -4.700 7.839 1.00 0.24 H new ATOM 0 HD2 PRO A 52 -1.140 -6.672 6.336 1.00 0.23 H new ATOM 0 HD3 PRO A 52 -2.807 -6.222 6.033 1.00 0.23 H new ATOM 387 N GLU A 53 1.305 -4.371 5.152 1.00 0.16 N ATOM 388 CA GLU A 53 2.652 -4.205 4.643 1.00 0.14 C ATOM 389 C GLU A 53 2.786 -4.875 3.282 1.00 0.14 C ATOM 390 O GLU A 53 2.087 -5.844 2.988 1.00 0.19 O ATOM 391 CB GLU A 53 3.688 -4.776 5.627 1.00 0.19 C ATOM 392 CG GLU A 53 3.690 -6.300 5.754 1.00 0.43 C ATOM 393 CD GLU A 53 2.479 -6.859 6.477 1.00 0.86 C ATOM 394 OE1 GLU A 53 2.522 -6.973 7.719 1.00 1.09 O ATOM 395 OE2 GLU A 53 1.484 -7.211 5.808 1.00 1.74 O ATOM 0 H GLU A 53 0.890 -5.284 4.964 1.00 0.16 H new ATOM 0 HA GLU A 53 2.846 -3.138 4.531 1.00 0.14 H new ATOM 0 HB2 GLU A 53 4.681 -4.452 5.314 1.00 0.19 H new ATOM 0 HB3 GLU A 53 3.507 -4.345 6.612 1.00 0.19 H new ATOM 0 HG2 GLU A 53 3.739 -6.738 4.757 1.00 0.43 H new ATOM 0 HG3 GLU A 53 4.591 -6.609 6.283 1.00 0.43 H new ATOM 402 N TRP A 54 3.661 -4.345 2.445 1.00 0.13 N ATOM 403 CA TRP A 54 3.953 -4.964 1.165 1.00 0.13 C ATOM 404 C TRP A 54 5.395 -4.658 0.772 1.00 0.13 C ATOM 405 O TRP A 54 5.968 -3.673 1.232 1.00 0.15 O ATOM 406 CB TRP A 54 2.997 -4.469 0.075 1.00 0.19 C ATOM 407 CG TRP A 54 2.976 -5.347 -1.144 1.00 0.36 C ATOM 408 CD1 TRP A 54 3.772 -5.241 -2.250 1.00 1.09 C ATOM 409 CD2 TRP A 54 2.116 -6.467 -1.378 1.00 0.29 C ATOM 410 NE1 TRP A 54 3.460 -6.228 -3.152 1.00 1.06 N ATOM 411 CE2 TRP A 54 2.447 -6.992 -2.641 1.00 0.33 C ATOM 412 CE3 TRP A 54 1.100 -7.079 -0.639 1.00 1.08 C ATOM 413 CZ2 TRP A 54 1.797 -8.098 -3.180 1.00 0.25 C ATOM 414 CZ3 TRP A 54 0.457 -8.177 -1.177 1.00 1.40 C ATOM 415 CH2 TRP A 54 0.808 -8.676 -2.437 1.00 0.92 C ATOM 0 H TRP A 54 4.181 -3.487 2.629 1.00 0.13 H new ATOM 0 HA TRP A 54 3.817 -6.041 1.264 1.00 0.13 H new ATOM 0 HB2 TRP A 54 1.990 -4.407 0.486 1.00 0.19 H new ATOM 0 HB3 TRP A 54 3.284 -3.459 -0.219 1.00 0.19 H new ATOM 0 HD1 TRP A 54 4.535 -4.490 -2.393 1.00 1.09 H new ATOM 0 HE1 TRP A 54 3.910 -6.369 -4.056 1.00 1.06 H new ATOM 0 HE3 TRP A 54 0.823 -6.701 0.334 1.00 1.08 H new ATOM 0 HZ2 TRP A 54 2.065 -8.486 -4.152 1.00 0.25 H new ATOM 0 HZ3 TRP A 54 -0.330 -8.659 -0.616 1.00 1.40 H new ATOM 0 HH2 TRP A 54 0.286 -9.536 -2.829 1.00 0.92 H new ATOM 426 N GLU A 55 5.985 -5.504 -0.057 1.00 0.16 N ATOM 427 CA GLU A 55 7.343 -5.273 -0.533 1.00 0.20 C ATOM 428 C GLU A 55 7.399 -4.022 -1.409 1.00 0.21 C ATOM 429 O GLU A 55 6.494 -3.759 -2.199 1.00 0.22 O ATOM 430 CB GLU A 55 7.853 -6.488 -1.314 1.00 0.27 C ATOM 431 CG GLU A 55 9.269 -6.319 -1.844 1.00 0.35 C ATOM 432 CD GLU A 55 9.760 -7.531 -2.605 1.00 0.46 C ATOM 433 OE1 GLU A 55 9.541 -7.590 -3.831 1.00 0.67 O ATOM 434 OE2 GLU A 55 10.362 -8.427 -1.979 1.00 0.65 O ATOM 0 H GLU A 55 5.549 -6.354 -0.414 1.00 0.16 H new ATOM 0 HA GLU A 55 7.987 -5.121 0.333 1.00 0.20 H new ATOM 0 HB2 GLU A 55 7.818 -7.366 -0.669 1.00 0.27 H new ATOM 0 HB3 GLU A 55 7.181 -6.680 -2.150 1.00 0.27 H new ATOM 0 HG2 GLU A 55 9.306 -5.447 -2.497 1.00 0.35 H new ATOM 0 HG3 GLU A 55 9.943 -6.122 -1.010 1.00 0.35 H new ATOM 441 N CYS A 56 8.464 -3.253 -1.257 1.00 0.22 N ATOM 442 CA CYS A 56 8.653 -2.035 -2.021 1.00 0.23 C ATOM 443 C CYS A 56 9.188 -2.352 -3.409 1.00 0.23 C ATOM 444 O CYS A 56 10.327 -2.792 -3.565 1.00 0.26 O ATOM 445 CB CYS A 56 9.609 -1.090 -1.291 1.00 0.25 C ATOM 446 SG CYS A 56 10.141 0.335 -2.270 1.00 0.31 S ATOM 0 H CYS A 56 9.219 -3.456 -0.602 1.00 0.22 H new ATOM 0 HA CYS A 56 7.686 -1.543 -2.126 1.00 0.23 H new ATOM 0 HB2 CYS A 56 9.124 -0.731 -0.383 1.00 0.25 H new ATOM 0 HB3 CYS A 56 10.490 -1.652 -0.981 1.00 0.25 H new ATOM 0 HG CYS A 56 10.945 1.072 -1.562 1.00 0.31 H new ATOM 451 N LYS A 57 8.346 -2.144 -4.410 1.00 0.25 N ATOM 452 CA LYS A 57 8.732 -2.351 -5.802 1.00 0.28 C ATOM 453 C LYS A 57 9.625 -1.221 -6.304 1.00 0.24 C ATOM 454 O LYS A 57 10.098 -1.255 -7.442 1.00 0.30 O ATOM 455 CB LYS A 57 7.487 -2.454 -6.695 1.00 0.38 C ATOM 456 CG LYS A 57 6.901 -3.859 -6.842 1.00 0.49 C ATOM 457 CD LYS A 57 6.381 -4.430 -5.529 1.00 0.77 C ATOM 458 CE LYS A 57 7.460 -5.187 -4.767 1.00 0.60 C ATOM 459 NZ LYS A 57 7.958 -6.368 -5.520 1.00 0.82 N ATOM 0 H LYS A 57 7.384 -1.830 -4.285 1.00 0.25 H new ATOM 0 HA LYS A 57 9.293 -3.285 -5.851 1.00 0.28 H new ATOM 0 HB2 LYS A 57 6.716 -1.797 -6.292 1.00 0.38 H new ATOM 0 HB3 LYS A 57 7.739 -2.078 -7.687 1.00 0.38 H new ATOM 0 HG2 LYS A 57 6.088 -3.833 -7.567 1.00 0.49 H new ATOM 0 HG3 LYS A 57 7.665 -4.525 -7.244 1.00 0.49 H new ATOM 0 HD2 LYS A 57 6.000 -3.620 -4.908 1.00 0.77 H new ATOM 0 HD3 LYS A 57 5.544 -5.098 -5.731 1.00 0.77 H new ATOM 0 HE2 LYS A 57 8.292 -4.515 -4.557 1.00 0.60 H new ATOM 0 HE3 LYS A 57 7.062 -5.513 -3.806 1.00 0.60 H new ATOM 0 HZ1 LYS A 57 8.357 -7.061 -4.855 1.00 0.82 H new ATOM 0 HZ2 LYS A 57 7.171 -6.804 -6.043 1.00 0.82 H new ATOM 0 HZ3 LYS A 57 8.694 -6.067 -6.190 1.00 0.82 H new ATOM 473 N VAL A 58 9.862 -0.223 -5.463 1.00 0.25 N ATOM 474 CA VAL A 58 10.579 0.967 -5.892 1.00 0.23 C ATOM 475 C VAL A 58 12.057 0.913 -5.518 1.00 0.22 C ATOM 476 O VAL A 58 12.922 0.940 -6.395 1.00 0.25 O ATOM 477 CB VAL A 58 9.951 2.245 -5.297 1.00 0.26 C ATOM 478 CG1 VAL A 58 10.686 3.485 -5.783 1.00 0.31 C ATOM 479 CG2 VAL A 58 8.474 2.330 -5.649 1.00 0.33 C ATOM 0 H VAL A 58 9.570 -0.215 -4.486 1.00 0.25 H new ATOM 0 HA VAL A 58 10.498 0.997 -6.979 1.00 0.23 H new ATOM 0 HB VAL A 58 10.045 2.195 -4.212 1.00 0.26 H new ATOM 0 HG11 VAL A 58 10.226 4.374 -5.351 1.00 0.31 H new ATOM 0 HG12 VAL A 58 11.731 3.432 -5.477 1.00 0.31 H new ATOM 0 HG13 VAL A 58 10.629 3.539 -6.870 1.00 0.31 H new ATOM 0 HG21 VAL A 58 8.049 3.238 -5.220 1.00 0.33 H new ATOM 0 HG22 VAL A 58 8.359 2.352 -6.733 1.00 0.33 H new ATOM 0 HG23 VAL A 58 7.953 1.461 -5.247 1.00 0.33 H new ATOM 489 N CYS A 59 12.355 0.818 -4.228 1.00 0.24 N ATOM 490 CA CYS A 59 13.734 0.935 -3.785 1.00 0.30 C ATOM 491 C CYS A 59 14.333 -0.412 -3.383 1.00 0.30 C ATOM 492 O CYS A 59 15.439 -0.752 -3.802 1.00 0.38 O ATOM 493 CB CYS A 59 13.819 1.922 -2.616 1.00 0.39 C ATOM 494 SG CYS A 59 15.504 2.337 -2.107 1.00 0.50 S ATOM 0 H CYS A 59 11.674 0.663 -3.485 1.00 0.24 H new ATOM 0 HA CYS A 59 14.319 1.306 -4.626 1.00 0.30 H new ATOM 0 HB2 CYS A 59 13.300 2.840 -2.893 1.00 0.39 H new ATOM 0 HB3 CYS A 59 13.288 1.501 -1.762 1.00 0.39 H new ATOM 0 HG CYS A 59 15.589 3.616 -1.891 1.00 0.50 H new ATOM 499 N GLY A 60 13.607 -1.185 -2.585 1.00 0.28 N ATOM 500 CA GLY A 60 14.096 -2.500 -2.208 1.00 0.36 C ATOM 501 C GLY A 60 13.984 -2.758 -0.719 1.00 0.39 C ATOM 502 O GLY A 60 14.975 -3.073 -0.065 1.00 0.59 O ATOM 0 H GLY A 60 12.699 -0.931 -2.195 1.00 0.28 H new ATOM 0 HA2 GLY A 60 13.534 -3.261 -2.748 1.00 0.36 H new ATOM 0 HA3 GLY A 60 15.138 -2.597 -2.513 1.00 0.36 H new ATOM 506 N ALA A 61 12.786 -2.620 -0.182 1.00 0.30 N ATOM 507 CA ALA A 61 12.554 -2.807 1.244 1.00 0.31 C ATOM 508 C ALA A 61 11.106 -3.212 1.469 1.00 0.28 C ATOM 509 O ALA A 61 10.395 -3.512 0.515 1.00 0.32 O ATOM 510 CB ALA A 61 12.877 -1.524 2.005 1.00 0.33 C ATOM 0 H ALA A 61 11.950 -2.377 -0.714 1.00 0.30 H new ATOM 0 HA ALA A 61 13.207 -3.596 1.617 1.00 0.31 H new ATOM 0 HB1 ALA A 61 12.699 -1.678 3.069 1.00 0.33 H new ATOM 0 HB2 ALA A 61 13.923 -1.260 1.846 1.00 0.33 H new ATOM 0 HB3 ALA A 61 12.240 -0.717 1.644 1.00 0.33 H new ATOM 516 N GLN A 62 10.672 -3.245 2.718 1.00 0.27 N ATOM 517 CA GLN A 62 9.270 -3.487 3.010 1.00 0.27 C ATOM 518 C GLN A 62 8.560 -2.165 3.267 1.00 0.27 C ATOM 519 O GLN A 62 8.950 -1.401 4.151 1.00 0.52 O ATOM 520 CB GLN A 62 9.092 -4.418 4.210 1.00 0.30 C ATOM 521 CG GLN A 62 7.631 -4.723 4.509 1.00 0.37 C ATOM 522 CD GLN A 62 7.443 -5.634 5.702 1.00 0.42 C ATOM 523 OE1 GLN A 62 7.325 -5.176 6.837 1.00 0.82 O ATOM 524 NE2 GLN A 62 7.401 -6.932 5.454 1.00 1.34 N ATOM 0 H GLN A 62 11.263 -3.109 3.538 1.00 0.27 H new ATOM 0 HA GLN A 62 8.829 -3.978 2.143 1.00 0.27 H new ATOM 0 HB2 GLN A 62 9.622 -5.352 4.021 1.00 0.30 H new ATOM 0 HB3 GLN A 62 9.550 -3.963 5.088 1.00 0.30 H new ATOM 0 HG2 GLN A 62 7.101 -3.788 4.688 1.00 0.37 H new ATOM 0 HG3 GLN A 62 7.176 -5.185 3.633 1.00 0.37 H new ATOM 0 HE21 GLN A 62 7.503 -7.272 4.498 1.00 1.34 H new ATOM 0 HE22 GLN A 62 7.267 -7.593 6.219 1.00 1.34 H new ATOM 533 N ALA A 63 7.527 -1.904 2.489 1.00 0.15 N ATOM 534 CA ALA A 63 6.760 -0.682 2.618 1.00 0.14 C ATOM 535 C ALA A 63 5.497 -0.935 3.427 1.00 0.14 C ATOM 536 O ALA A 63 4.847 -1.968 3.271 1.00 0.22 O ATOM 537 CB ALA A 63 6.410 -0.134 1.247 1.00 0.18 C ATOM 0 H ALA A 63 7.198 -2.530 1.754 1.00 0.15 H new ATOM 0 HA ALA A 63 7.365 0.057 3.143 1.00 0.14 H new ATOM 0 HB1 ALA A 63 5.834 0.784 1.359 1.00 0.18 H new ATOM 0 HB2 ALA A 63 7.326 0.077 0.695 1.00 0.18 H new ATOM 0 HB3 ALA A 63 5.819 -0.869 0.701 1.00 0.18 H new ATOM 543 N LEU A 64 5.155 0.000 4.292 1.00 0.12 N ATOM 544 CA LEU A 64 3.975 -0.142 5.125 1.00 0.13 C ATOM 545 C LEU A 64 2.776 0.508 4.451 1.00 0.12 C ATOM 546 O LEU A 64 2.877 1.608 3.904 1.00 0.13 O ATOM 547 CB LEU A 64 4.215 0.488 6.499 1.00 0.17 C ATOM 548 CG LEU A 64 5.348 -0.142 7.316 1.00 0.21 C ATOM 549 CD1 LEU A 64 5.538 0.604 8.628 1.00 0.27 C ATOM 550 CD2 LEU A 64 5.068 -1.617 7.576 1.00 0.25 C ATOM 0 H LEU A 64 5.676 0.865 4.437 1.00 0.12 H new ATOM 0 HA LEU A 64 3.769 -1.204 5.260 1.00 0.13 H new ATOM 0 HB2 LEU A 64 4.433 1.547 6.362 1.00 0.17 H new ATOM 0 HB3 LEU A 64 3.293 0.424 7.077 1.00 0.17 H new ATOM 0 HG LEU A 64 6.269 -0.065 6.739 1.00 0.21 H new ATOM 0 HD11 LEU A 64 6.347 0.143 9.195 1.00 0.27 H new ATOM 0 HD12 LEU A 64 5.787 1.645 8.422 1.00 0.27 H new ATOM 0 HD13 LEU A 64 4.617 0.560 9.209 1.00 0.27 H new ATOM 0 HD21 LEU A 64 5.884 -2.045 8.157 1.00 0.25 H new ATOM 0 HD22 LEU A 64 4.135 -1.718 8.131 1.00 0.25 H new ATOM 0 HD23 LEU A 64 4.984 -2.144 6.626 1.00 0.25 H new ATOM 562 N LEU A 65 1.653 -0.187 4.473 1.00 0.12 N ATOM 563 CA LEU A 65 0.418 0.319 3.902 1.00 0.13 C ATOM 564 C LEU A 65 -0.080 1.481 4.753 1.00 0.15 C ATOM 565 O LEU A 65 -0.379 1.306 5.935 1.00 0.23 O ATOM 566 CB LEU A 65 -0.609 -0.825 3.838 1.00 0.18 C ATOM 567 CG LEU A 65 -1.948 -0.538 3.131 1.00 0.26 C ATOM 568 CD1 LEU A 65 -2.872 0.306 3.997 1.00 0.34 C ATOM 569 CD2 LEU A 65 -1.717 0.139 1.792 1.00 0.26 C ATOM 0 H LEU A 65 1.571 -1.116 4.886 1.00 0.12 H new ATOM 0 HA LEU A 65 0.578 0.686 2.888 1.00 0.13 H new ATOM 0 HB2 LEU A 65 -0.139 -1.672 3.338 1.00 0.18 H new ATOM 0 HB3 LEU A 65 -0.828 -1.139 4.859 1.00 0.18 H new ATOM 0 HG LEU A 65 -2.436 -1.498 2.959 1.00 0.26 H new ATOM 0 HD11 LEU A 65 -3.805 0.487 3.464 1.00 0.34 H new ATOM 0 HD12 LEU A 65 -3.082 -0.222 4.927 1.00 0.34 H new ATOM 0 HD13 LEU A 65 -2.392 1.258 4.221 1.00 0.34 H new ATOM 0 HD21 LEU A 65 -2.676 0.332 1.311 1.00 0.26 H new ATOM 0 HD22 LEU A 65 -1.193 1.082 1.947 1.00 0.26 H new ATOM 0 HD23 LEU A 65 -1.116 -0.510 1.155 1.00 0.26 H new ATOM 581 N VAL A 66 -0.153 2.663 4.160 1.00 0.20 N ATOM 582 CA VAL A 66 -0.503 3.861 4.906 1.00 0.31 C ATOM 583 C VAL A 66 -1.942 4.299 4.625 1.00 0.42 C ATOM 584 O VAL A 66 -2.274 4.731 3.519 1.00 0.53 O ATOM 585 CB VAL A 66 0.483 5.022 4.614 1.00 0.39 C ATOM 586 CG1 VAL A 66 1.853 4.718 5.202 1.00 0.91 C ATOM 587 CG2 VAL A 66 0.607 5.277 3.120 1.00 0.72 C ATOM 0 H VAL A 66 0.025 2.818 3.168 1.00 0.20 H new ATOM 0 HA VAL A 66 -0.427 3.609 5.964 1.00 0.31 H new ATOM 0 HB VAL A 66 0.084 5.921 5.084 1.00 0.39 H new ATOM 0 HG11 VAL A 66 2.532 5.543 4.988 1.00 0.91 H new ATOM 0 HG12 VAL A 66 1.766 4.591 6.281 1.00 0.91 H new ATOM 0 HG13 VAL A 66 2.244 3.802 4.759 1.00 0.91 H new ATOM 0 HG21 VAL A 66 1.305 6.096 2.947 1.00 0.72 H new ATOM 0 HG22 VAL A 66 0.974 4.377 2.627 1.00 0.72 H new ATOM 0 HG23 VAL A 66 -0.369 5.541 2.714 1.00 0.72 H new ATOM 597 N ASP A 67 -2.786 4.158 5.645 1.00 0.51 N ATOM 598 CA ASP A 67 -4.197 4.554 5.584 1.00 0.67 C ATOM 599 C ASP A 67 -4.993 3.674 4.634 1.00 0.71 C ATOM 600 O ASP A 67 -5.114 3.952 3.440 1.00 0.95 O ATOM 601 CB ASP A 67 -4.360 6.028 5.208 1.00 0.86 C ATOM 602 CG ASP A 67 -4.101 6.958 6.373 1.00 1.43 C ATOM 603 OD1 ASP A 67 -5.033 7.187 7.174 1.00 1.54 O ATOM 604 OD2 ASP A 67 -2.967 7.471 6.490 1.00 1.96 O ATOM 0 H ASP A 67 -2.511 3.763 6.544 1.00 0.51 H new ATOM 0 HA ASP A 67 -4.599 4.415 6.588 1.00 0.67 H new ATOM 0 HB2 ASP A 67 -3.675 6.270 4.396 1.00 0.86 H new ATOM 0 HB3 ASP A 67 -5.370 6.194 4.833 1.00 0.86 H new ATOM 609 N GLY A 68 -5.537 2.604 5.184 1.00 0.70 N ATOM 610 CA GLY A 68 -6.388 1.717 4.427 1.00 0.81 C ATOM 611 C GLY A 68 -6.833 0.544 5.262 1.00 0.82 C ATOM 612 O GLY A 68 -7.924 0.568 5.836 1.00 1.47 O ATOM 0 H GLY A 68 -5.401 2.331 6.157 1.00 0.70 H new ATOM 0 HA2 GLY A 68 -7.260 2.264 4.069 1.00 0.81 H new ATOM 0 HA3 GLY A 68 -5.853 1.359 3.547 1.00 0.81 H new ATOM 616 N ASP A 69 -5.967 -0.468 5.342 1.00 1.33 N ATOM 617 CA ASP A 69 -6.242 -1.694 6.096 1.00 1.60 C ATOM 618 C ASP A 69 -7.626 -2.229 5.745 1.00 1.44 C ATOM 619 O ASP A 69 -8.410 -2.618 6.609 1.00 2.01 O ATOM 620 CB ASP A 69 -6.118 -1.440 7.605 1.00 1.97 C ATOM 621 CG ASP A 69 -6.065 -2.723 8.411 1.00 2.65 C ATOM 622 OD1 ASP A 69 -5.053 -3.451 8.308 1.00 3.03 O ATOM 623 OD2 ASP A 69 -7.029 -3.012 9.150 1.00 3.25 O ATOM 0 H ASP A 69 -5.055 -0.461 4.886 1.00 1.33 H new ATOM 0 HA ASP A 69 -5.503 -2.447 5.821 1.00 1.60 H new ATOM 0 HB2 ASP A 69 -5.218 -0.857 7.798 1.00 1.97 H new ATOM 0 HB3 ASP A 69 -6.965 -0.840 7.939 1.00 1.97 H new ATOM 628 N GLY A 70 -7.917 -2.222 4.457 1.00 1.06 N ATOM 629 CA GLY A 70 -9.221 -2.615 3.984 1.00 0.95 C ATOM 630 C GLY A 70 -9.540 -1.953 2.665 1.00 0.84 C ATOM 631 O GLY A 70 -8.889 -2.237 1.669 1.00 0.97 O ATOM 0 H GLY A 70 -7.264 -1.947 3.723 1.00 1.06 H new ATOM 0 HA2 GLY A 70 -9.259 -3.698 3.870 1.00 0.95 H new ATOM 0 HA3 GLY A 70 -9.976 -2.345 4.722 1.00 0.95 H new ATOM 635 N PRO A 71 -10.521 -1.048 2.624 1.00 0.83 N ATOM 636 CA PRO A 71 -10.885 -0.352 1.390 1.00 0.85 C ATOM 637 C PRO A 71 -9.801 0.622 0.939 1.00 0.75 C ATOM 638 O PRO A 71 -9.387 1.508 1.692 1.00 0.86 O ATOM 639 CB PRO A 71 -12.162 0.398 1.762 1.00 1.08 C ATOM 640 CG PRO A 71 -12.094 0.565 3.241 1.00 1.24 C ATOM 641 CD PRO A 71 -11.355 -0.635 3.765 1.00 1.05 C ATOM 0 HA PRO A 71 -11.015 -1.041 0.556 1.00 0.85 H new ATOM 0 HB2 PRO A 71 -12.214 1.363 1.258 1.00 1.08 H new ATOM 0 HB3 PRO A 71 -13.049 -0.163 1.469 1.00 1.08 H new ATOM 0 HG2 PRO A 71 -11.576 1.487 3.505 1.00 1.24 H new ATOM 0 HG3 PRO A 71 -13.093 0.626 3.672 1.00 1.24 H new ATOM 0 HD2 PRO A 71 -10.749 -0.385 4.636 1.00 1.05 H new ATOM 0 HD3 PRO A 71 -12.039 -1.427 4.070 1.00 1.05 H new ATOM 649 N GLU A 72 -9.342 0.450 -0.294 1.00 0.70 N ATOM 650 CA GLU A 72 -8.321 1.318 -0.856 1.00 0.65 C ATOM 651 C GLU A 72 -8.911 2.688 -1.159 1.00 0.88 C ATOM 652 O GLU A 72 -10.131 2.818 -1.299 1.00 1.92 O ATOM 653 CB GLU A 72 -7.743 0.711 -2.135 1.00 0.66 C ATOM 654 CG GLU A 72 -8.686 0.769 -3.323 1.00 0.62 C ATOM 655 CD GLU A 72 -8.109 0.131 -4.566 1.00 0.51 C ATOM 656 OE1 GLU A 72 -6.923 0.371 -4.871 1.00 0.61 O ATOM 657 OE2 GLU A 72 -8.847 -0.599 -5.252 1.00 0.55 O ATOM 0 H GLU A 72 -9.663 -0.285 -0.924 1.00 0.70 H new ATOM 0 HA GLU A 72 -7.519 1.424 -0.126 1.00 0.65 H new ATOM 0 HB2 GLU A 72 -6.821 1.234 -2.389 1.00 0.66 H new ATOM 0 HB3 GLU A 72 -7.478 -0.329 -1.944 1.00 0.66 H new ATOM 0 HG2 GLU A 72 -9.619 0.269 -3.064 1.00 0.62 H new ATOM 0 HG3 GLU A 72 -8.931 1.810 -3.535 1.00 0.62 H new ATOM 664 N GLU A 73 -8.044 3.699 -1.238 1.00 0.69 N ATOM 665 CA GLU A 73 -8.438 5.073 -1.574 1.00 0.74 C ATOM 666 C GLU A 73 -9.197 5.742 -0.425 1.00 0.83 C ATOM 667 O GLU A 73 -8.982 6.919 -0.130 1.00 1.12 O ATOM 668 CB GLU A 73 -9.291 5.088 -2.845 1.00 0.88 C ATOM 669 CG GLU A 73 -9.486 6.470 -3.439 1.00 1.10 C ATOM 670 CD GLU A 73 -8.234 6.978 -4.113 1.00 1.10 C ATOM 671 OE1 GLU A 73 -7.964 6.551 -5.253 1.00 1.25 O ATOM 672 OE2 GLU A 73 -7.511 7.795 -3.508 1.00 1.65 O ATOM 0 H GLU A 73 -7.044 3.590 -1.070 1.00 0.69 H new ATOM 0 HA GLU A 73 -7.525 5.642 -1.747 1.00 0.74 H new ATOM 0 HB2 GLU A 73 -8.824 4.445 -3.591 1.00 0.88 H new ATOM 0 HB3 GLU A 73 -10.267 4.659 -2.620 1.00 0.88 H new ATOM 0 HG2 GLU A 73 -10.301 6.442 -4.162 1.00 1.10 H new ATOM 0 HG3 GLU A 73 -9.781 7.164 -2.652 1.00 1.10 H new ATOM 679 N LYS A 74 -10.080 4.984 0.212 1.00 0.97 N ATOM 680 CA LYS A 74 -10.914 5.487 1.293 1.00 1.09 C ATOM 681 C LYS A 74 -10.064 5.999 2.448 1.00 1.20 C ATOM 682 O LYS A 74 -10.344 7.062 2.999 1.00 1.36 O ATOM 683 CB LYS A 74 -11.860 4.384 1.772 1.00 1.26 C ATOM 684 CG LYS A 74 -12.918 4.865 2.753 1.00 1.52 C ATOM 685 CD LYS A 74 -13.915 3.767 3.092 1.00 1.32 C ATOM 686 CE LYS A 74 -14.660 3.280 1.856 1.00 2.05 C ATOM 687 NZ LYS A 74 -15.702 2.272 2.186 1.00 2.48 N ATOM 0 H LYS A 74 -10.238 4.001 -0.008 1.00 0.97 H new ATOM 0 HA LYS A 74 -11.502 6.324 0.916 1.00 1.09 H new ATOM 0 HB2 LYS A 74 -12.354 3.942 0.907 1.00 1.26 H new ATOM 0 HB3 LYS A 74 -11.274 3.595 2.243 1.00 1.26 H new ATOM 0 HG2 LYS A 74 -12.435 5.213 3.667 1.00 1.52 H new ATOM 0 HG3 LYS A 74 -13.447 5.718 2.328 1.00 1.52 H new ATOM 0 HD2 LYS A 74 -13.391 2.930 3.554 1.00 1.32 H new ATOM 0 HD3 LYS A 74 -14.631 4.139 3.825 1.00 1.32 H new ATOM 0 HE2 LYS A 74 -15.125 4.130 1.356 1.00 2.05 H new ATOM 0 HE3 LYS A 74 -13.949 2.847 1.153 1.00 2.05 H new ATOM 0 HZ1 LYS A 74 -16.182 1.970 1.314 1.00 2.48 H new ATOM 0 HZ2 LYS A 74 -15.257 1.448 2.639 1.00 2.48 H new ATOM 0 HZ3 LYS A 74 -16.397 2.691 2.836 1.00 2.48 H new ATOM 701 N LYS A 75 -9.026 5.239 2.796 1.00 1.27 N ATOM 702 CA LYS A 75 -8.081 5.636 3.835 1.00 1.54 C ATOM 703 C LYS A 75 -8.778 5.787 5.184 1.00 1.88 C ATOM 704 O LYS A 75 -9.083 6.931 5.583 1.00 2.30 O ATOM 705 CB LYS A 75 -7.377 6.941 3.447 1.00 1.93 C ATOM 706 CG LYS A 75 -6.459 6.807 2.243 1.00 2.79 C ATOM 707 CD LYS A 75 -5.795 8.130 1.910 1.00 3.73 C ATOM 708 CE LYS A 75 -4.849 8.002 0.729 1.00 4.55 C ATOM 709 NZ LYS A 75 -4.233 9.307 0.373 1.00 4.92 N ATOM 710 OXT LYS A 75 -9.026 4.754 5.842 1.00 2.55 O ATOM 0 H LYS A 75 -8.819 4.337 2.368 1.00 1.27 H new ATOM 0 HA LYS A 75 -7.333 4.849 3.929 1.00 1.54 H new ATOM 0 HB2 LYS A 75 -8.130 7.700 3.236 1.00 1.93 H new ATOM 0 HB3 LYS A 75 -6.796 7.296 4.298 1.00 1.93 H new ATOM 0 HG2 LYS A 75 -5.696 6.055 2.446 1.00 2.79 H new ATOM 0 HG3 LYS A 75 -7.031 6.457 1.383 1.00 2.79 H new ATOM 0 HD2 LYS A 75 -6.559 8.874 1.685 1.00 3.73 H new ATOM 0 HD3 LYS A 75 -5.245 8.490 2.779 1.00 3.73 H new ATOM 0 HE2 LYS A 75 -4.065 7.283 0.967 1.00 4.55 H new ATOM 0 HE3 LYS A 75 -5.392 7.609 -0.131 1.00 4.55 H new ATOM 0 HZ1 LYS A 75 -3.594 9.180 -0.437 1.00 4.92 H new ATOM 0 HZ2 LYS A 75 -4.979 9.986 0.122 1.00 4.92 H new ATOM 0 HZ3 LYS A 75 -3.694 9.670 1.185 1.00 4.92 H new TER 724 LYS A 75