USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=7 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= -1.48! K(o=-1.5!,f=-0.33) USER MOD Single : A 32 TYR OH : rot -155:sc= 0.254 USER MOD Single : A 34 CYS SG : rot 105:sc= -4.92! USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -0.0192 X(o=-0.019,f=0) USER MOD Single : A 42 MET CE :methyl -117:sc= -2.2 (180deg=-5.56!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 56 CYS SG : rot 83:sc= -0.0564 USER MOD Single : A 57 LYS NZ :NH3+ -147:sc= 1.05 (180deg=0.343) USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-0.55) 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 -9.687 4.692 -6.416 1.00 0.85 N ATOM 2 CA GLN A 28 -9.450 3.322 -5.910 1.00 0.69 C ATOM 3 C GLN A 28 -8.000 2.905 -6.131 1.00 0.59 C ATOM 4 O GLN A 28 -7.681 2.209 -7.096 1.00 0.59 O ATOM 5 CB GLN A 28 -10.383 2.331 -6.605 1.00 0.73 C ATOM 6 CG GLN A 28 -11.845 2.500 -6.235 1.00 1.19 C ATOM 7 CD GLN A 28 -12.731 1.440 -6.856 1.00 1.20 C ATOM 8 OE1 GLN A 28 -13.895 1.695 -7.164 1.00 1.57 O ATOM 9 NE2 GLN A 28 -12.198 0.240 -7.026 1.00 1.70 N ATOM 0 HA GLN A 28 -9.655 3.317 -4.839 1.00 0.69 H new ATOM 0 HB2 GLN A 28 -10.276 2.442 -7.684 1.00 0.73 H new ATOM 0 HB3 GLN A 28 -10.070 1.317 -6.356 1.00 0.73 H new ATOM 0 HG2 GLN A 28 -11.948 2.464 -5.150 1.00 1.19 H new ATOM 0 HG3 GLN A 28 -12.185 3.485 -6.555 1.00 1.19 H new ATOM 0 HE21 GLN A 28 -11.229 0.070 -6.757 1.00 1.70 H new ATOM 0 HE22 GLN A 28 -12.757 -0.514 -7.426 1.00 1.70 H new ATOM 20 N ALA A 29 -7.120 3.350 -5.248 1.00 0.55 N ATOM 21 CA ALA A 29 -5.717 2.973 -5.301 1.00 0.47 C ATOM 22 C ALA A 29 -5.176 2.790 -3.894 1.00 0.40 C ATOM 23 O ALA A 29 -5.540 3.540 -2.989 1.00 0.52 O ATOM 24 CB ALA A 29 -4.907 4.023 -6.045 1.00 0.55 C ATOM 0 H ALA A 29 -7.356 3.978 -4.480 1.00 0.55 H new ATOM 0 HA ALA A 29 -5.630 2.030 -5.840 1.00 0.47 H new ATOM 0 HB1 ALA A 29 -3.860 3.722 -6.073 1.00 0.55 H new ATOM 0 HB2 ALA A 29 -5.285 4.120 -7.063 1.00 0.55 H new ATOM 0 HB3 ALA A 29 -4.995 4.981 -5.533 1.00 0.55 H new ATOM 30 N VAL A 30 -4.326 1.795 -3.700 1.00 0.27 N ATOM 31 CA VAL A 30 -3.719 1.582 -2.398 1.00 0.21 C ATOM 32 C VAL A 30 -2.342 2.237 -2.357 1.00 0.22 C ATOM 33 O VAL A 30 -1.614 2.234 -3.354 1.00 0.33 O ATOM 34 CB VAL A 30 -3.608 0.080 -2.041 1.00 0.17 C ATOM 35 CG1 VAL A 30 -4.952 -0.610 -2.208 1.00 0.15 C ATOM 36 CG2 VAL A 30 -2.549 -0.615 -2.873 1.00 0.24 C ATOM 0 H VAL A 30 -4.043 1.129 -4.419 1.00 0.27 H new ATOM 0 HA VAL A 30 -4.368 2.042 -1.653 1.00 0.21 H new ATOM 0 HB VAL A 30 -3.306 0.012 -0.996 1.00 0.17 H new ATOM 0 HG11 VAL A 30 -4.854 -1.665 -1.952 1.00 0.15 H new ATOM 0 HG12 VAL A 30 -5.685 -0.144 -1.549 1.00 0.15 H new ATOM 0 HG13 VAL A 30 -5.283 -0.517 -3.242 1.00 0.15 H new ATOM 0 HG21 VAL A 30 -2.500 -1.668 -2.594 1.00 0.24 H new ATOM 0 HG22 VAL A 30 -2.803 -0.531 -3.930 1.00 0.24 H new ATOM 0 HG23 VAL A 30 -1.581 -0.147 -2.694 1.00 0.24 H new ATOM 46 N GLU A 31 -1.995 2.807 -1.217 1.00 0.15 N ATOM 47 CA GLU A 31 -0.748 3.541 -1.087 1.00 0.18 C ATOM 48 C GLU A 31 0.141 2.924 -0.017 1.00 0.11 C ATOM 49 O GLU A 31 -0.319 2.578 1.070 1.00 0.16 O ATOM 50 CB GLU A 31 -1.034 5.004 -0.760 1.00 0.30 C ATOM 51 CG GLU A 31 -1.818 5.721 -1.848 1.00 1.31 C ATOM 52 CD GLU A 31 -2.050 7.182 -1.537 1.00 1.37 C ATOM 53 OE1 GLU A 31 -1.081 7.970 -1.585 1.00 1.74 O ATOM 54 OE2 GLU A 31 -3.203 7.553 -1.239 1.00 1.60 O ATOM 0 H GLU A 31 -2.559 2.776 -0.368 1.00 0.15 H new ATOM 0 HA GLU A 31 -0.218 3.486 -2.038 1.00 0.18 H new ATOM 0 HB2 GLU A 31 -1.591 5.058 0.175 1.00 0.30 H new ATOM 0 HB3 GLU A 31 -0.090 5.524 -0.599 1.00 0.30 H new ATOM 0 HG2 GLU A 31 -1.281 5.636 -2.793 1.00 1.31 H new ATOM 0 HG3 GLU A 31 -2.780 5.226 -1.983 1.00 1.31 H new ATOM 61 N TYR A 32 1.415 2.780 -0.335 1.00 0.15 N ATOM 62 CA TYR A 32 2.377 2.215 0.596 1.00 0.14 C ATOM 63 C TYR A 32 3.550 3.160 0.785 1.00 0.15 C ATOM 64 O TYR A 32 3.968 3.839 -0.154 1.00 0.18 O ATOM 65 CB TYR A 32 2.880 0.857 0.101 1.00 0.18 C ATOM 66 CG TYR A 32 1.851 -0.246 0.178 1.00 0.17 C ATOM 67 CD1 TYR A 32 0.929 -0.441 -0.841 1.00 0.20 C ATOM 68 CD2 TYR A 32 1.806 -1.095 1.273 1.00 0.17 C ATOM 69 CE1 TYR A 32 -0.010 -1.452 -0.768 1.00 0.21 C ATOM 70 CE2 TYR A 32 0.872 -2.105 1.354 1.00 0.19 C ATOM 71 CZ TYR A 32 -0.033 -2.283 0.332 1.00 0.20 C ATOM 72 OH TYR A 32 -0.967 -3.288 0.417 1.00 0.23 O ATOM 0 H TYR A 32 1.810 3.048 -1.236 1.00 0.15 H new ATOM 0 HA TYR A 32 1.876 2.074 1.554 1.00 0.14 H new ATOM 0 HB2 TYR A 32 3.211 0.959 -0.932 1.00 0.18 H new ATOM 0 HB3 TYR A 32 3.752 0.568 0.688 1.00 0.18 H new ATOM 0 HD1 TYR A 32 0.946 0.208 -1.704 1.00 0.20 H new ATOM 0 HD2 TYR A 32 2.515 -0.963 2.077 1.00 0.17 H new ATOM 0 HE1 TYR A 32 -0.722 -1.591 -1.568 1.00 0.21 H new ATOM 0 HE2 TYR A 32 0.850 -2.755 2.216 1.00 0.19 H new ATOM 0 HH TYR A 32 -1.127 -3.507 1.359 1.00 0.23 H new ATOM 82 N ALA A 33 4.072 3.205 1.998 1.00 0.14 N ATOM 83 CA ALA A 33 5.212 4.045 2.308 1.00 0.15 C ATOM 84 C ALA A 33 6.271 3.252 3.056 1.00 0.25 C ATOM 85 O ALA A 33 6.024 2.746 4.153 1.00 0.35 O ATOM 86 CB ALA A 33 4.778 5.251 3.122 1.00 0.18 C ATOM 0 H ALA A 33 3.720 2.665 2.789 1.00 0.14 H new ATOM 0 HA ALA A 33 5.644 4.398 1.371 1.00 0.15 H new ATOM 0 HB1 ALA A 33 5.646 5.871 3.346 1.00 0.18 H new ATOM 0 HB2 ALA A 33 4.054 5.833 2.552 1.00 0.18 H new ATOM 0 HB3 ALA A 33 4.322 4.916 4.053 1.00 0.18 H new ATOM 92 N CYS A 34 7.442 3.127 2.461 1.00 0.28 N ATOM 93 CA CYS A 34 8.525 2.391 3.083 1.00 0.42 C ATOM 94 C CYS A 34 9.393 3.329 3.910 1.00 0.43 C ATOM 95 O CYS A 34 9.368 4.549 3.722 1.00 0.44 O ATOM 96 CB CYS A 34 9.372 1.688 2.017 1.00 0.49 C ATOM 97 SG CYS A 34 10.681 0.640 2.691 1.00 1.55 S ATOM 0 H CYS A 34 7.667 3.525 1.549 1.00 0.28 H new ATOM 0 HA CYS A 34 8.098 1.636 3.743 1.00 0.42 H new ATOM 0 HB2 CYS A 34 8.719 1.079 1.392 1.00 0.49 H new ATOM 0 HB3 CYS A 34 9.821 2.441 1.370 1.00 0.49 H new ATOM 0 HG CYS A 34 10.339 -0.609 2.576 1.00 1.55 H new ATOM 102 N GLU A 35 10.170 2.741 4.816 1.00 0.57 N ATOM 103 CA GLU A 35 11.069 3.486 5.687 1.00 0.65 C ATOM 104 C GLU A 35 12.224 4.080 4.887 1.00 0.62 C ATOM 105 O GLU A 35 13.086 4.767 5.436 1.00 0.72 O ATOM 106 CB GLU A 35 11.603 2.576 6.795 1.00 0.85 C ATOM 107 CG GLU A 35 12.286 1.318 6.278 1.00 0.89 C ATOM 108 CD GLU A 35 12.944 0.517 7.381 1.00 1.21 C ATOM 109 OE1 GLU A 35 14.073 0.872 7.784 1.00 1.99 O ATOM 110 OE2 GLU A 35 12.343 -0.472 7.850 1.00 1.46 O ATOM 0 H GLU A 35 10.193 1.732 4.966 1.00 0.57 H new ATOM 0 HA GLU A 35 10.511 4.304 6.142 1.00 0.65 H new ATOM 0 HB2 GLU A 35 12.310 3.138 7.405 1.00 0.85 H new ATOM 0 HB3 GLU A 35 10.778 2.289 7.446 1.00 0.85 H new ATOM 0 HG2 GLU A 35 11.552 0.693 5.769 1.00 0.89 H new ATOM 0 HG3 GLU A 35 13.037 1.595 5.538 1.00 0.89 H new ATOM 117 N LYS A 36 12.238 3.795 3.591 1.00 0.56 N ATOM 118 CA LYS A 36 13.195 4.393 2.673 1.00 0.66 C ATOM 119 C LYS A 36 12.824 5.844 2.388 1.00 0.64 C ATOM 120 O LYS A 36 13.631 6.615 1.871 1.00 0.85 O ATOM 121 CB LYS A 36 13.237 3.597 1.369 1.00 0.74 C ATOM 122 CG LYS A 36 13.638 2.143 1.552 1.00 1.12 C ATOM 123 CD LYS A 36 15.002 2.015 2.209 1.00 1.10 C ATOM 124 CE LYS A 36 15.352 0.561 2.476 1.00 1.30 C ATOM 125 NZ LYS A 36 16.646 0.421 3.191 1.00 1.74 N ATOM 0 H LYS A 36 11.588 3.145 3.149 1.00 0.56 H new ATOM 0 HA LYS A 36 14.182 4.371 3.135 1.00 0.66 H new ATOM 0 HB2 LYS A 36 12.255 3.637 0.898 1.00 0.74 H new ATOM 0 HB3 LYS A 36 13.938 4.075 0.685 1.00 0.74 H new ATOM 0 HG2 LYS A 36 12.891 1.633 2.161 1.00 1.12 H new ATOM 0 HG3 LYS A 36 13.653 1.645 0.583 1.00 1.12 H new ATOM 0 HD2 LYS A 36 15.761 2.462 1.567 1.00 1.10 H new ATOM 0 HD3 LYS A 36 15.010 2.571 3.146 1.00 1.10 H new ATOM 0 HE2 LYS A 36 14.560 0.100 3.067 1.00 1.30 H new ATOM 0 HE3 LYS A 36 15.400 0.020 1.531 1.00 1.30 H new ATOM 0 HZ1 LYS A 36 16.846 -0.587 3.353 1.00 1.74 H new ATOM 0 HZ2 LYS A 36 17.407 0.837 2.617 1.00 1.74 H new ATOM 0 HZ3 LYS A 36 16.593 0.914 4.105 1.00 1.74 H new ATOM 139 N GLY A 37 11.594 6.208 2.733 1.00 0.50 N ATOM 140 CA GLY A 37 11.131 7.566 2.519 1.00 0.59 C ATOM 141 C GLY A 37 10.384 7.712 1.214 1.00 0.46 C ATOM 142 O GLY A 37 9.928 8.801 0.861 1.00 0.62 O ATOM 0 H GLY A 37 10.908 5.585 3.158 1.00 0.50 H new ATOM 0 HA2 GLY A 37 10.482 7.861 3.343 1.00 0.59 H new ATOM 0 HA3 GLY A 37 11.984 8.245 2.526 1.00 0.59 H new ATOM 146 N HIS A 38 10.247 6.607 0.499 1.00 0.30 N ATOM 147 CA HIS A 38 9.600 6.614 -0.802 1.00 0.33 C ATOM 148 C HIS A 38 8.215 5.978 -0.721 1.00 0.28 C ATOM 149 O HIS A 38 8.064 4.843 -0.262 1.00 0.40 O ATOM 150 CB HIS A 38 10.483 5.890 -1.834 1.00 0.53 C ATOM 151 CG HIS A 38 11.665 6.703 -2.291 1.00 1.15 C ATOM 152 ND1 HIS A 38 12.495 6.277 -3.308 1.00 1.74 N ATOM 153 CD2 HIS A 38 12.104 7.905 -1.844 1.00 2.06 C ATOM 154 CE1 HIS A 38 13.409 7.232 -3.449 1.00 2.22 C ATOM 155 NE2 HIS A 38 13.211 8.231 -2.585 1.00 2.52 N ATOM 0 H HIS A 38 10.577 5.690 0.800 1.00 0.30 H new ATOM 0 HA HIS A 38 9.471 7.647 -1.124 1.00 0.33 H new ATOM 0 HB2 HIS A 38 10.841 4.955 -1.402 1.00 0.53 H new ATOM 0 HB3 HIS A 38 9.875 5.629 -2.700 1.00 0.53 H new ATOM 0 HD2 HIS A 38 11.665 8.495 -1.053 1.00 2.06 H new ATOM 0 HE1 HIS A 38 14.211 7.204 -4.172 1.00 2.22 H new ATOM 0 HE2 HIS A 38 13.776 9.076 -2.494 1.00 2.52 H new ATOM 163 N ARG A 39 7.206 6.736 -1.137 1.00 0.22 N ATOM 164 CA ARG A 39 5.833 6.245 -1.181 1.00 0.18 C ATOM 165 C ARG A 39 5.486 5.819 -2.602 1.00 0.20 C ATOM 166 O ARG A 39 6.084 6.309 -3.563 1.00 0.31 O ATOM 167 CB ARG A 39 4.844 7.321 -0.718 1.00 0.21 C ATOM 168 CG ARG A 39 5.043 7.771 0.720 1.00 0.23 C ATOM 169 CD ARG A 39 3.869 8.609 1.204 1.00 0.36 C ATOM 170 NE ARG A 39 3.996 8.976 2.615 1.00 0.88 N ATOM 171 CZ ARG A 39 2.967 9.065 3.464 1.00 1.39 C ATOM 172 NH1 ARG A 39 1.728 8.833 3.046 1.00 1.52 N ATOM 173 NH2 ARG A 39 3.180 9.396 4.733 1.00 1.99 N ATOM 0 H ARG A 39 7.315 7.700 -1.451 1.00 0.22 H new ATOM 0 HA ARG A 39 5.756 5.392 -0.506 1.00 0.18 H new ATOM 0 HB2 ARG A 39 4.933 8.187 -1.374 1.00 0.21 H new ATOM 0 HB3 ARG A 39 3.829 6.939 -0.831 1.00 0.21 H new ATOM 0 HG2 ARG A 39 5.160 6.899 1.363 1.00 0.23 H new ATOM 0 HG3 ARG A 39 5.963 8.350 0.798 1.00 0.23 H new ATOM 0 HD2 ARG A 39 3.797 9.514 0.600 1.00 0.36 H new ATOM 0 HD3 ARG A 39 2.943 8.053 1.057 1.00 0.36 H new ATOM 0 HE ARG A 39 4.929 9.177 2.974 1.00 0.88 H new ATOM 0 HH11 ARG A 39 1.557 8.585 2.072 1.00 1.52 H new ATOM 0 HH12 ARG A 39 0.948 8.903 3.699 1.00 1.52 H new ATOM 0 HH21 ARG A 39 4.128 9.582 5.059 1.00 1.99 H new ATOM 0 HH22 ARG A 39 2.395 9.464 5.381 1.00 1.99 H new ATOM 187 N PHE A 40 4.527 4.917 -2.738 1.00 0.15 N ATOM 188 CA PHE A 40 4.115 4.445 -4.054 1.00 0.16 C ATOM 189 C PHE A 40 2.691 3.910 -4.025 1.00 0.14 C ATOM 190 O PHE A 40 2.186 3.498 -2.977 1.00 0.13 O ATOM 191 CB PHE A 40 5.073 3.367 -4.576 1.00 0.17 C ATOM 192 CG PHE A 40 5.249 2.187 -3.663 1.00 0.15 C ATOM 193 CD1 PHE A 40 6.133 2.244 -2.597 1.00 0.16 C ATOM 194 CD2 PHE A 40 4.543 1.014 -3.880 1.00 0.16 C ATOM 195 CE1 PHE A 40 6.304 1.159 -1.763 1.00 0.16 C ATOM 196 CE2 PHE A 40 4.712 -0.076 -3.050 1.00 0.18 C ATOM 197 CZ PHE A 40 5.593 -0.004 -1.991 1.00 0.17 C ATOM 0 H PHE A 40 4.020 4.498 -1.958 1.00 0.15 H new ATOM 0 HA PHE A 40 4.148 5.297 -4.733 1.00 0.16 H new ATOM 0 HB2 PHE A 40 4.708 3.012 -5.540 1.00 0.17 H new ATOM 0 HB3 PHE A 40 6.048 3.821 -4.752 1.00 0.17 H new ATOM 0 HD1 PHE A 40 6.695 3.149 -2.417 1.00 0.16 H new ATOM 0 HD2 PHE A 40 3.853 0.952 -4.708 1.00 0.16 H new ATOM 0 HE1 PHE A 40 6.992 1.218 -0.933 1.00 0.16 H new ATOM 0 HE2 PHE A 40 4.155 -0.984 -3.230 1.00 0.18 H new ATOM 0 HZ PHE A 40 5.727 -0.856 -1.341 1.00 0.17 H new ATOM 207 N GLU A 41 2.060 3.920 -5.188 1.00 0.15 N ATOM 208 CA GLU A 41 0.690 3.455 -5.335 1.00 0.15 C ATOM 209 C GLU A 41 0.684 2.107 -6.040 1.00 0.15 C ATOM 210 O GLU A 41 1.512 1.865 -6.918 1.00 0.22 O ATOM 211 CB GLU A 41 -0.116 4.459 -6.157 1.00 0.26 C ATOM 212 CG GLU A 41 0.026 5.894 -5.681 1.00 1.02 C ATOM 213 CD GLU A 41 -0.502 6.887 -6.691 1.00 0.91 C ATOM 214 OE1 GLU A 41 0.132 7.051 -7.753 1.00 1.38 O ATOM 215 OE2 GLU A 41 -1.549 7.510 -6.433 1.00 1.11 O ATOM 0 H GLU A 41 2.482 4.250 -6.056 1.00 0.15 H new ATOM 0 HA GLU A 41 0.240 3.355 -4.347 1.00 0.15 H new ATOM 0 HB2 GLU A 41 0.200 4.398 -7.199 1.00 0.26 H new ATOM 0 HB3 GLU A 41 -1.169 4.178 -6.126 1.00 0.26 H new ATOM 0 HG2 GLU A 41 -0.509 6.017 -4.739 1.00 1.02 H new ATOM 0 HG3 GLU A 41 1.076 6.106 -5.481 1.00 1.02 H new ATOM 222 N MET A 42 -0.234 1.233 -5.664 1.00 0.16 N ATOM 223 CA MET A 42 -0.339 -0.073 -6.301 1.00 0.25 C ATOM 224 C MET A 42 -1.796 -0.438 -6.554 1.00 0.22 C ATOM 225 O MET A 42 -2.686 -0.015 -5.816 1.00 0.19 O ATOM 226 CB MET A 42 0.340 -1.154 -5.451 1.00 0.36 C ATOM 227 CG MET A 42 1.856 -1.014 -5.396 1.00 0.45 C ATOM 228 SD MET A 42 2.682 -2.507 -4.816 1.00 0.41 S ATOM 229 CE MET A 42 1.916 -2.716 -3.214 1.00 0.62 C ATOM 0 H MET A 42 -0.916 1.401 -4.924 1.00 0.16 H new ATOM 0 HA MET A 42 0.175 -0.017 -7.261 1.00 0.25 H new ATOM 0 HB2 MET A 42 -0.059 -1.113 -4.437 1.00 0.36 H new ATOM 0 HB3 MET A 42 0.087 -2.135 -5.853 1.00 0.36 H new ATOM 0 HG2 MET A 42 2.228 -0.762 -6.389 1.00 0.45 H new ATOM 0 HG3 MET A 42 2.115 -0.184 -4.739 1.00 0.45 H new ATOM 0 HE1 MET A 42 2.673 -2.630 -2.435 1.00 0.62 H new ATOM 0 HE2 MET A 42 1.158 -1.946 -3.070 1.00 0.62 H new ATOM 0 HE3 MET A 42 1.449 -3.699 -3.159 1.00 0.62 H new ATOM 239 N PRO A 43 -2.060 -1.205 -7.624 1.00 0.29 N ATOM 240 CA PRO A 43 -3.409 -1.642 -7.964 1.00 0.30 C ATOM 241 C PRO A 43 -3.841 -2.881 -7.177 1.00 0.25 C ATOM 242 O PRO A 43 -3.153 -3.905 -7.173 1.00 0.30 O ATOM 243 CB PRO A 43 -3.297 -1.959 -9.453 1.00 0.43 C ATOM 244 CG PRO A 43 -1.885 -2.401 -9.644 1.00 0.54 C ATOM 245 CD PRO A 43 -1.062 -1.686 -8.601 1.00 0.41 C ATOM 0 HA PRO A 43 -4.160 -0.889 -7.725 1.00 0.30 H new ATOM 0 HB2 PRO A 43 -3.999 -2.740 -9.745 1.00 0.43 H new ATOM 0 HB3 PRO A 43 -3.523 -1.084 -10.062 1.00 0.43 H new ATOM 0 HG2 PRO A 43 -1.799 -3.482 -9.531 1.00 0.54 H new ATOM 0 HG3 PRO A 43 -1.535 -2.157 -10.647 1.00 0.54 H new ATOM 0 HD2 PRO A 43 -0.339 -2.356 -8.136 1.00 0.41 H new ATOM 0 HD3 PRO A 43 -0.498 -0.860 -9.035 1.00 0.41 H new ATOM 253 N PHE A 44 -4.978 -2.772 -6.511 1.00 0.23 N ATOM 254 CA PHE A 44 -5.546 -3.871 -5.743 1.00 0.21 C ATOM 255 C PHE A 44 -7.058 -3.899 -5.904 1.00 0.23 C ATOM 256 O PHE A 44 -7.625 -3.138 -6.691 1.00 0.24 O ATOM 257 CB PHE A 44 -5.174 -3.765 -4.259 1.00 0.22 C ATOM 258 CG PHE A 44 -3.958 -4.566 -3.886 1.00 0.27 C ATOM 259 CD1 PHE A 44 -4.034 -5.937 -3.705 1.00 0.33 C ATOM 260 CD2 PHE A 44 -2.734 -3.941 -3.721 1.00 0.29 C ATOM 261 CE1 PHE A 44 -2.913 -6.668 -3.366 1.00 0.39 C ATOM 262 CE2 PHE A 44 -1.609 -4.666 -3.382 1.00 0.36 C ATOM 263 CZ PHE A 44 -1.724 -6.063 -3.191 1.00 0.40 C ATOM 0 H PHE A 44 -5.536 -1.918 -6.486 1.00 0.23 H new ATOM 0 HA PHE A 44 -5.129 -4.801 -6.129 1.00 0.21 H new ATOM 0 HB2 PHE A 44 -5.000 -2.718 -4.010 1.00 0.22 H new ATOM 0 HB3 PHE A 44 -6.018 -4.100 -3.656 1.00 0.22 H new ATOM 0 HD1 PHE A 44 -4.981 -6.440 -3.831 1.00 0.33 H new ATOM 0 HD2 PHE A 44 -2.658 -2.873 -3.859 1.00 0.29 H new ATOM 0 HE1 PHE A 44 -2.991 -7.738 -3.240 1.00 0.39 H new ATOM 0 HE2 PHE A 44 -0.655 -4.174 -3.264 1.00 0.36 H new ATOM 0 HZ PHE A 44 -0.859 -6.643 -2.905 1.00 0.40 H new ATOM 273 N SER A 45 -7.694 -4.819 -5.205 1.00 0.27 N ATOM 274 CA SER A 45 -9.140 -4.927 -5.220 1.00 0.33 C ATOM 275 C SER A 45 -9.741 -4.049 -4.129 1.00 0.33 C ATOM 276 O SER A 45 -9.221 -3.986 -3.015 1.00 0.32 O ATOM 277 CB SER A 45 -9.547 -6.372 -4.979 1.00 0.38 C ATOM 278 OG SER A 45 -8.791 -7.267 -5.783 1.00 1.37 O ATOM 0 H SER A 45 -7.227 -5.508 -4.615 1.00 0.27 H new ATOM 0 HA SER A 45 -9.508 -4.598 -6.192 1.00 0.33 H new ATOM 0 HB2 SER A 45 -9.407 -6.620 -3.927 1.00 0.38 H new ATOM 0 HB3 SER A 45 -10.608 -6.493 -5.197 1.00 0.38 H new ATOM 0 HG SER A 45 -9.075 -8.188 -5.604 1.00 1.37 H new ATOM 284 N VAL A 46 -10.852 -3.398 -4.443 1.00 0.40 N ATOM 285 CA VAL A 46 -11.518 -2.512 -3.499 1.00 0.47 C ATOM 286 C VAL A 46 -12.333 -3.326 -2.496 1.00 0.47 C ATOM 287 O VAL A 46 -12.891 -2.793 -1.534 1.00 0.59 O ATOM 288 CB VAL A 46 -12.425 -1.505 -4.245 1.00 0.59 C ATOM 289 CG1 VAL A 46 -13.697 -2.171 -4.755 1.00 1.00 C ATOM 290 CG2 VAL A 46 -12.744 -0.293 -3.378 1.00 0.91 C ATOM 0 H VAL A 46 -11.313 -3.468 -5.350 1.00 0.40 H new ATOM 0 HA VAL A 46 -10.759 -1.950 -2.956 1.00 0.47 H new ATOM 0 HB VAL A 46 -11.870 -1.150 -5.113 1.00 0.59 H new ATOM 0 HG11 VAL A 46 -14.310 -1.434 -5.274 1.00 1.00 H new ATOM 0 HG12 VAL A 46 -13.436 -2.975 -5.443 1.00 1.00 H new ATOM 0 HG13 VAL A 46 -14.256 -2.581 -3.914 1.00 1.00 H new ATOM 0 HG21 VAL A 46 -13.383 0.394 -3.933 1.00 0.91 H new ATOM 0 HG22 VAL A 46 -13.260 -0.618 -2.474 1.00 0.91 H new ATOM 0 HG23 VAL A 46 -11.818 0.213 -3.105 1.00 0.91 H new ATOM 300 N GLU A 47 -12.393 -4.630 -2.736 1.00 0.39 N ATOM 301 CA GLU A 47 -13.083 -5.551 -1.847 1.00 0.47 C ATOM 302 C GLU A 47 -12.089 -6.420 -1.084 1.00 0.42 C ATOM 303 O GLU A 47 -12.480 -7.363 -0.395 1.00 0.54 O ATOM 304 CB GLU A 47 -14.026 -6.446 -2.646 1.00 0.60 C ATOM 305 CG GLU A 47 -15.146 -5.696 -3.339 1.00 0.70 C ATOM 306 CD GLU A 47 -16.042 -6.619 -4.131 1.00 0.90 C ATOM 307 OE1 GLU A 47 -16.822 -7.375 -3.513 1.00 1.25 O ATOM 308 OE2 GLU A 47 -15.975 -6.595 -5.377 1.00 0.81 O ATOM 0 H GLU A 47 -11.967 -5.075 -3.549 1.00 0.39 H new ATOM 0 HA GLU A 47 -13.656 -4.961 -1.132 1.00 0.47 H new ATOM 0 HB2 GLU A 47 -13.449 -6.989 -3.394 1.00 0.60 H new ATOM 0 HB3 GLU A 47 -14.460 -7.189 -1.977 1.00 0.60 H new ATOM 0 HG2 GLU A 47 -15.740 -5.164 -2.596 1.00 0.70 H new ATOM 0 HG3 GLU A 47 -14.721 -4.944 -4.004 1.00 0.70 H new ATOM 315 N ALA A 48 -10.810 -6.099 -1.203 1.00 0.32 N ATOM 316 CA ALA A 48 -9.765 -6.905 -0.589 1.00 0.32 C ATOM 317 C ALA A 48 -9.230 -6.235 0.660 1.00 0.29 C ATOM 318 O ALA A 48 -9.117 -5.015 0.718 1.00 0.35 O ATOM 319 CB ALA A 48 -8.632 -7.147 -1.578 1.00 0.34 C ATOM 0 H ALA A 48 -10.470 -5.287 -1.718 1.00 0.32 H new ATOM 0 HA ALA A 48 -10.199 -7.864 -0.306 1.00 0.32 H new ATOM 0 HB1 ALA A 48 -7.858 -7.751 -1.104 1.00 0.34 H new ATOM 0 HB2 ALA A 48 -9.018 -7.672 -2.452 1.00 0.34 H new ATOM 0 HB3 ALA A 48 -8.208 -6.191 -1.887 1.00 0.34 H new ATOM 325 N GLU A 49 -8.916 -7.037 1.666 1.00 0.29 N ATOM 326 CA GLU A 49 -8.266 -6.528 2.859 1.00 0.31 C ATOM 327 C GLU A 49 -6.827 -6.160 2.537 1.00 0.29 C ATOM 328 O GLU A 49 -5.933 -7.007 2.589 1.00 0.53 O ATOM 329 CB GLU A 49 -8.304 -7.557 3.988 1.00 0.45 C ATOM 330 CG GLU A 49 -9.703 -7.871 4.482 1.00 1.34 C ATOM 331 CD GLU A 49 -9.691 -8.752 5.709 1.00 1.86 C ATOM 332 OE1 GLU A 49 -9.582 -8.212 6.831 1.00 2.59 O ATOM 333 OE2 GLU A 49 -9.800 -9.987 5.558 1.00 2.15 O ATOM 0 H GLU A 49 -9.101 -8.040 1.678 1.00 0.29 H new ATOM 0 HA GLU A 49 -8.804 -5.641 3.194 1.00 0.31 H new ATOM 0 HB2 GLU A 49 -7.835 -8.479 3.643 1.00 0.45 H new ATOM 0 HB3 GLU A 49 -7.708 -7.189 4.823 1.00 0.45 H new ATOM 0 HG2 GLU A 49 -10.223 -6.941 4.710 1.00 1.34 H new ATOM 0 HG3 GLU A 49 -10.265 -8.364 3.688 1.00 1.34 H new ATOM 340 N ILE A 50 -6.623 -4.898 2.185 1.00 0.17 N ATOM 341 CA ILE A 50 -5.317 -4.399 1.777 1.00 0.17 C ATOM 342 C ILE A 50 -4.290 -4.615 2.888 1.00 0.15 C ATOM 343 O ILE A 50 -4.425 -4.062 3.981 1.00 0.15 O ATOM 344 CB ILE A 50 -5.388 -2.897 1.411 1.00 0.24 C ATOM 345 CG1 ILE A 50 -6.551 -2.640 0.442 1.00 0.32 C ATOM 346 CG2 ILE A 50 -4.077 -2.434 0.794 1.00 0.29 C ATOM 347 CD1 ILE A 50 -6.524 -3.509 -0.802 1.00 0.36 C ATOM 0 H ILE A 50 -7.358 -4.191 2.174 1.00 0.17 H new ATOM 0 HA ILE A 50 -5.007 -4.957 0.893 1.00 0.17 H new ATOM 0 HB ILE A 50 -5.560 -2.328 2.324 1.00 0.24 H new ATOM 0 HG12 ILE A 50 -7.491 -2.806 0.968 1.00 0.32 H new ATOM 0 HG13 ILE A 50 -6.534 -1.593 0.141 1.00 0.32 H new ATOM 0 HG21 ILE A 50 -4.147 -1.375 0.543 1.00 0.29 H new ATOM 0 HG22 ILE A 50 -3.266 -2.586 1.506 1.00 0.29 H new ATOM 0 HG23 ILE A 50 -3.878 -3.009 -0.111 1.00 0.29 H new ATOM 0 HD11 ILE A 50 -7.378 -3.266 -1.434 1.00 0.36 H new ATOM 0 HD12 ILE A 50 -5.601 -3.327 -1.353 1.00 0.36 H new ATOM 0 HD13 ILE A 50 -6.573 -4.559 -0.513 1.00 0.36 H new ATOM 359 N PRO A 51 -3.265 -5.450 2.626 1.00 0.17 N ATOM 360 CA PRO A 51 -2.243 -5.800 3.620 1.00 0.19 C ATOM 361 C PRO A 51 -1.561 -4.570 4.214 1.00 0.16 C ATOM 362 O PRO A 51 -1.187 -3.655 3.480 1.00 0.16 O ATOM 363 CB PRO A 51 -1.232 -6.629 2.823 1.00 0.27 C ATOM 364 CG PRO A 51 -2.002 -7.166 1.669 1.00 0.37 C ATOM 365 CD PRO A 51 -3.022 -6.116 1.331 1.00 0.23 C ATOM 0 HA PRO A 51 -2.675 -6.328 4.470 1.00 0.19 H new ATOM 0 HB2 PRO A 51 -0.395 -6.016 2.489 1.00 0.27 H new ATOM 0 HB3 PRO A 51 -0.816 -7.434 3.429 1.00 0.27 H new ATOM 0 HG2 PRO A 51 -1.347 -7.362 0.820 1.00 0.37 H new ATOM 0 HG3 PRO A 51 -2.483 -8.110 1.926 1.00 0.37 H new ATOM 0 HD2 PRO A 51 -2.647 -5.417 0.583 1.00 0.23 H new ATOM 0 HD3 PRO A 51 -3.934 -6.556 0.927 1.00 0.23 H new ATOM 373 N PRO A 52 -1.387 -4.539 5.555 1.00 0.17 N ATOM 374 CA PRO A 52 -0.758 -3.412 6.267 1.00 0.16 C ATOM 375 C PRO A 52 0.727 -3.253 5.933 1.00 0.15 C ATOM 376 O PRO A 52 1.378 -2.300 6.363 1.00 0.16 O ATOM 377 CB PRO A 52 -0.923 -3.772 7.750 1.00 0.22 C ATOM 378 CG PRO A 52 -1.954 -4.846 7.785 1.00 0.24 C ATOM 379 CD PRO A 52 -1.810 -5.592 6.493 1.00 0.23 C ATOM 0 HA PRO A 52 -1.219 -2.465 5.987 1.00 0.16 H new ATOM 0 HB2 PRO A 52 0.018 -4.117 8.177 1.00 0.22 H new ATOM 0 HB3 PRO A 52 -1.238 -2.906 8.332 1.00 0.22 H new ATOM 0 HG2 PRO A 52 -1.801 -5.507 8.638 1.00 0.24 H new ATOM 0 HG3 PRO A 52 -2.954 -4.425 7.884 1.00 0.24 H new ATOM 0 HD2 PRO A 52 -1.071 -6.389 6.566 1.00 0.23 H new ATOM 0 HD3 PRO A 52 -2.748 -6.054 6.186 1.00 0.23 H new ATOM 387 N GLU A 53 1.247 -4.188 5.159 1.00 0.16 N ATOM 388 CA GLU A 53 2.648 -4.197 4.774 1.00 0.14 C ATOM 389 C GLU A 53 2.799 -4.906 3.438 1.00 0.14 C ATOM 390 O GLU A 53 2.163 -5.934 3.209 1.00 0.19 O ATOM 391 CB GLU A 53 3.478 -4.896 5.854 1.00 0.19 C ATOM 392 CG GLU A 53 2.772 -6.103 6.449 1.00 0.43 C ATOM 393 CD GLU A 53 3.602 -6.835 7.478 1.00 0.86 C ATOM 394 OE1 GLU A 53 3.814 -6.280 8.577 1.00 1.09 O ATOM 395 OE2 GLU A 53 4.060 -7.960 7.192 1.00 1.74 O ATOM 0 H GLU A 53 0.708 -4.966 4.778 1.00 0.16 H new ATOM 0 HA GLU A 53 3.008 -3.173 4.672 1.00 0.14 H new ATOM 0 HB2 GLU A 53 4.430 -5.211 5.427 1.00 0.19 H new ATOM 0 HB3 GLU A 53 3.705 -4.185 6.649 1.00 0.19 H new ATOM 0 HG2 GLU A 53 1.839 -5.779 6.909 1.00 0.43 H new ATOM 0 HG3 GLU A 53 2.509 -6.793 5.647 1.00 0.43 H new ATOM 402 N TRP A 54 3.612 -4.354 2.553 1.00 0.13 N ATOM 403 CA TRP A 54 3.811 -4.955 1.245 1.00 0.13 C ATOM 404 C TRP A 54 5.220 -4.691 0.736 1.00 0.13 C ATOM 405 O TRP A 54 5.893 -3.771 1.197 1.00 0.15 O ATOM 406 CB TRP A 54 2.794 -4.421 0.241 1.00 0.19 C ATOM 407 CG TRP A 54 2.160 -5.496 -0.588 1.00 0.36 C ATOM 408 CD1 TRP A 54 1.063 -6.235 -0.256 1.00 1.09 C ATOM 409 CD2 TRP A 54 2.578 -5.960 -1.881 1.00 0.29 C ATOM 410 NE1 TRP A 54 0.774 -7.128 -1.257 1.00 1.06 N ATOM 411 CE2 TRP A 54 1.685 -6.978 -2.264 1.00 0.33 C ATOM 412 CE3 TRP A 54 3.615 -5.615 -2.750 1.00 1.08 C ATOM 413 CZ2 TRP A 54 1.801 -7.654 -3.478 1.00 0.25 C ATOM 414 CZ3 TRP A 54 3.727 -6.284 -3.954 1.00 1.40 C ATOM 415 CH2 TRP A 54 2.824 -7.292 -4.308 1.00 0.92 C ATOM 0 H TRP A 54 4.141 -3.497 2.714 1.00 0.13 H new ATOM 0 HA TRP A 54 3.670 -6.031 1.351 1.00 0.13 H new ATOM 0 HB2 TRP A 54 2.015 -3.878 0.777 1.00 0.19 H new ATOM 0 HB3 TRP A 54 3.286 -3.706 -0.418 1.00 0.19 H new ATOM 0 HD1 TRP A 54 0.503 -6.132 0.662 1.00 1.09 H new ATOM 0 HE1 TRP A 54 0.003 -7.796 -1.250 1.00 1.06 H new ATOM 0 HE3 TRP A 54 4.318 -4.839 -2.486 1.00 1.08 H new ATOM 0 HZ2 TRP A 54 1.107 -8.435 -3.752 1.00 0.25 H new ATOM 0 HZ3 TRP A 54 4.525 -6.024 -4.633 1.00 1.40 H new ATOM 0 HH2 TRP A 54 2.938 -7.795 -5.257 1.00 0.92 H new ATOM 426 N GLU A 55 5.658 -5.502 -0.212 1.00 0.16 N ATOM 427 CA GLU A 55 6.983 -5.363 -0.795 1.00 0.20 C ATOM 428 C GLU A 55 7.079 -4.092 -1.641 1.00 0.21 C ATOM 429 O GLU A 55 6.190 -3.785 -2.433 1.00 0.22 O ATOM 430 CB GLU A 55 7.303 -6.594 -1.641 1.00 0.27 C ATOM 431 CG GLU A 55 8.722 -6.623 -2.182 1.00 0.35 C ATOM 432 CD GLU A 55 9.003 -7.879 -2.973 1.00 0.46 C ATOM 433 OE1 GLU A 55 9.100 -8.965 -2.368 1.00 0.65 O ATOM 434 OE2 GLU A 55 9.142 -7.786 -4.207 1.00 0.67 O ATOM 0 H GLU A 55 5.110 -6.271 -0.598 1.00 0.16 H new ATOM 0 HA GLU A 55 7.712 -5.282 0.011 1.00 0.20 H new ATOM 0 HB2 GLU A 55 7.136 -7.488 -1.040 1.00 0.27 H new ATOM 0 HB3 GLU A 55 6.606 -6.638 -2.478 1.00 0.27 H new ATOM 0 HG2 GLU A 55 8.886 -5.752 -2.816 1.00 0.35 H new ATOM 0 HG3 GLU A 55 9.427 -6.551 -1.354 1.00 0.35 H new ATOM 441 N CYS A 56 8.171 -3.366 -1.466 1.00 0.22 N ATOM 442 CA CYS A 56 8.401 -2.119 -2.174 1.00 0.23 C ATOM 443 C CYS A 56 9.011 -2.378 -3.543 1.00 0.23 C ATOM 444 O CYS A 56 10.148 -2.840 -3.652 1.00 0.26 O ATOM 445 CB CYS A 56 9.317 -1.209 -1.348 1.00 0.25 C ATOM 446 SG CYS A 56 10.006 0.195 -2.260 1.00 0.31 S ATOM 0 H CYS A 56 8.923 -3.626 -0.828 1.00 0.22 H new ATOM 0 HA CYS A 56 7.442 -1.622 -2.318 1.00 0.23 H new ATOM 0 HB2 CYS A 56 8.756 -0.830 -0.493 1.00 0.25 H new ATOM 0 HB3 CYS A 56 10.138 -1.806 -0.951 1.00 0.25 H new ATOM 0 HG CYS A 56 9.140 1.164 -2.284 1.00 0.31 H new ATOM 451 N LYS A 57 8.238 -2.099 -4.584 1.00 0.25 N ATOM 452 CA LYS A 57 8.717 -2.232 -5.955 1.00 0.28 C ATOM 453 C LYS A 57 9.653 -1.085 -6.320 1.00 0.24 C ATOM 454 O LYS A 57 10.373 -1.151 -7.317 1.00 0.30 O ATOM 455 CB LYS A 57 7.540 -2.267 -6.939 1.00 0.38 C ATOM 456 CG LYS A 57 6.952 -3.653 -7.211 1.00 0.49 C ATOM 457 CD LYS A 57 6.327 -4.294 -5.977 1.00 0.77 C ATOM 458 CE LYS A 57 7.339 -5.104 -5.177 1.00 0.60 C ATOM 459 NZ LYS A 57 7.926 -6.213 -5.975 1.00 0.82 N ATOM 0 H LYS A 57 7.273 -1.778 -4.505 1.00 0.25 H new ATOM 0 HA LYS A 57 9.268 -3.170 -6.023 1.00 0.28 H new ATOM 0 HB2 LYS A 57 6.748 -1.624 -6.555 1.00 0.38 H new ATOM 0 HB3 LYS A 57 7.867 -1.838 -7.886 1.00 0.38 H new ATOM 0 HG2 LYS A 57 6.197 -3.573 -7.993 1.00 0.49 H new ATOM 0 HG3 LYS A 57 7.738 -4.305 -7.593 1.00 0.49 H new ATOM 0 HD2 LYS A 57 5.902 -3.517 -5.342 1.00 0.77 H new ATOM 0 HD3 LYS A 57 5.505 -4.942 -6.282 1.00 0.77 H new ATOM 0 HE2 LYS A 57 8.136 -4.446 -4.830 1.00 0.60 H new ATOM 0 HE3 LYS A 57 6.855 -5.513 -4.290 1.00 0.60 H new ATOM 0 HZ1 LYS A 57 8.130 -7.019 -5.351 1.00 0.82 H new ATOM 0 HZ2 LYS A 57 7.252 -6.506 -6.710 1.00 0.82 H new ATOM 0 HZ3 LYS A 57 8.807 -5.890 -6.423 1.00 0.82 H new ATOM 473 N VAL A 58 9.650 -0.040 -5.503 1.00 0.25 N ATOM 474 CA VAL A 58 10.398 1.171 -5.809 1.00 0.23 C ATOM 475 C VAL A 58 11.886 1.003 -5.520 1.00 0.22 C ATOM 476 O VAL A 58 12.714 1.138 -6.421 1.00 0.25 O ATOM 477 CB VAL A 58 9.862 2.382 -5.017 1.00 0.26 C ATOM 478 CG1 VAL A 58 10.679 3.628 -5.310 1.00 0.31 C ATOM 479 CG2 VAL A 58 8.399 2.628 -5.340 1.00 0.33 C ATOM 0 H VAL A 58 9.137 -0.007 -4.622 1.00 0.25 H new ATOM 0 HA VAL A 58 10.264 1.355 -6.875 1.00 0.23 H new ATOM 0 HB VAL A 58 9.952 2.153 -3.955 1.00 0.26 H new ATOM 0 HG11 VAL A 58 10.281 4.467 -4.739 1.00 0.31 H new ATOM 0 HG12 VAL A 58 11.718 3.457 -5.027 1.00 0.31 H new ATOM 0 HG13 VAL A 58 10.626 3.856 -6.375 1.00 0.31 H new ATOM 0 HG21 VAL A 58 8.040 3.486 -4.771 1.00 0.33 H new ATOM 0 HG22 VAL A 58 8.290 2.828 -6.406 1.00 0.33 H new ATOM 0 HG23 VAL A 58 7.815 1.747 -5.075 1.00 0.33 H new ATOM 489 N CYS A 59 12.228 0.704 -4.275 1.00 0.24 N ATOM 490 CA CYS A 59 13.629 0.658 -3.887 1.00 0.30 C ATOM 491 C CYS A 59 14.085 -0.763 -3.555 1.00 0.30 C ATOM 492 O CYS A 59 15.145 -1.200 -4.005 1.00 0.38 O ATOM 493 CB CYS A 59 13.863 1.588 -2.694 1.00 0.39 C ATOM 494 SG CYS A 59 15.604 1.864 -2.285 1.00 0.50 S ATOM 0 H CYS A 59 11.567 0.493 -3.528 1.00 0.24 H new ATOM 0 HA CYS A 59 14.224 0.995 -4.735 1.00 0.30 H new ATOM 0 HB2 CYS A 59 13.395 2.550 -2.903 1.00 0.39 H new ATOM 0 HB3 CYS A 59 13.360 1.172 -1.821 1.00 0.39 H new ATOM 0 HG CYS A 59 15.688 2.665 -1.265 1.00 0.50 H new ATOM 499 N GLY A 60 13.296 -1.484 -2.771 1.00 0.28 N ATOM 500 CA GLY A 60 13.635 -2.864 -2.477 1.00 0.36 C ATOM 501 C GLY A 60 13.548 -3.184 -1.000 1.00 0.39 C ATOM 502 O GLY A 60 14.525 -3.631 -0.401 1.00 0.59 O ATOM 0 H GLY A 60 12.437 -1.145 -2.337 1.00 0.28 H new ATOM 0 HA2 GLY A 60 12.965 -3.524 -3.028 1.00 0.36 H new ATOM 0 HA3 GLY A 60 14.646 -3.069 -2.830 1.00 0.36 H new ATOM 506 N ALA A 61 12.391 -2.958 -0.407 1.00 0.30 N ATOM 507 CA ALA A 61 12.219 -3.160 1.024 1.00 0.31 C ATOM 508 C ALA A 61 10.782 -3.540 1.335 1.00 0.28 C ATOM 509 O ALA A 61 9.991 -3.791 0.427 1.00 0.32 O ATOM 510 CB ALA A 61 12.612 -1.897 1.776 1.00 0.33 C ATOM 0 H ALA A 61 11.554 -2.634 -0.892 1.00 0.30 H new ATOM 0 HA ALA A 61 12.866 -3.976 1.347 1.00 0.31 H new ATOM 0 HB1 ALA A 61 12.481 -2.055 2.846 1.00 0.33 H new ATOM 0 HB2 ALA A 61 13.656 -1.660 1.569 1.00 0.33 H new ATOM 0 HB3 ALA A 61 11.981 -1.069 1.452 1.00 0.33 H new ATOM 516 N GLN A 62 10.451 -3.616 2.612 1.00 0.27 N ATOM 517 CA GLN A 62 9.084 -3.875 3.022 1.00 0.27 C ATOM 518 C GLN A 62 8.401 -2.568 3.392 1.00 0.27 C ATOM 519 O GLN A 62 8.660 -1.997 4.452 1.00 0.52 O ATOM 520 CB GLN A 62 9.040 -4.846 4.200 1.00 0.30 C ATOM 521 CG GLN A 62 7.630 -5.253 4.591 1.00 0.37 C ATOM 522 CD GLN A 62 7.604 -6.215 5.760 1.00 0.42 C ATOM 523 OE1 GLN A 62 8.471 -6.176 6.633 1.00 0.82 O ATOM 524 NE2 GLN A 62 6.618 -7.093 5.777 1.00 1.34 N ATOM 0 H GLN A 62 11.110 -3.502 3.382 1.00 0.27 H new ATOM 0 HA GLN A 62 8.554 -4.334 2.187 1.00 0.27 H new ATOM 0 HB2 GLN A 62 9.612 -5.739 3.947 1.00 0.30 H new ATOM 0 HB3 GLN A 62 9.529 -4.387 5.059 1.00 0.30 H new ATOM 0 HG2 GLN A 62 7.056 -4.362 4.846 1.00 0.37 H new ATOM 0 HG3 GLN A 62 7.138 -5.715 3.735 1.00 0.37 H new ATOM 0 HE21 GLN A 62 5.920 -7.091 5.033 1.00 1.34 H new ATOM 0 HE22 GLN A 62 6.554 -7.774 6.534 1.00 1.34 H new ATOM 533 N ALA A 63 7.533 -2.104 2.514 1.00 0.15 N ATOM 534 CA ALA A 63 6.832 -0.852 2.717 1.00 0.14 C ATOM 535 C ALA A 63 5.607 -1.057 3.590 1.00 0.14 C ATOM 536 O ALA A 63 4.926 -2.079 3.490 1.00 0.22 O ATOM 537 CB ALA A 63 6.420 -0.262 1.381 1.00 0.18 C ATOM 0 H ALA A 63 7.295 -2.581 1.645 1.00 0.15 H new ATOM 0 HA ALA A 63 7.506 -0.160 3.222 1.00 0.14 H new ATOM 0 HB1 ALA A 63 5.894 0.678 1.545 1.00 0.18 H new ATOM 0 HB2 ALA A 63 7.307 -0.080 0.774 1.00 0.18 H new ATOM 0 HB3 ALA A 63 5.762 -0.960 0.862 1.00 0.18 H new ATOM 543 N LEU A 64 5.328 -0.093 4.445 1.00 0.12 N ATOM 544 CA LEU A 64 4.146 -0.152 5.280 1.00 0.13 C ATOM 545 C LEU A 64 2.976 0.520 4.583 1.00 0.12 C ATOM 546 O LEU A 64 3.118 1.582 3.975 1.00 0.13 O ATOM 547 CB LEU A 64 4.405 0.498 6.638 1.00 0.17 C ATOM 548 CG LEU A 64 5.394 -0.251 7.535 1.00 0.21 C ATOM 549 CD1 LEU A 64 5.587 0.491 8.844 1.00 0.27 C ATOM 550 CD2 LEU A 64 4.913 -1.675 7.794 1.00 0.25 C ATOM 0 H LEU A 64 5.903 0.739 4.579 1.00 0.12 H new ATOM 0 HA LEU A 64 3.898 -1.200 5.449 1.00 0.13 H new ATOM 0 HB2 LEU A 64 4.779 1.509 6.475 1.00 0.17 H new ATOM 0 HB3 LEU A 64 3.456 0.591 7.167 1.00 0.17 H new ATOM 0 HG LEU A 64 6.354 -0.302 7.021 1.00 0.21 H new ATOM 0 HD11 LEU A 64 6.293 -0.054 9.471 1.00 0.27 H new ATOM 0 HD12 LEU A 64 5.976 1.489 8.643 1.00 0.27 H new ATOM 0 HD13 LEU A 64 4.631 0.572 9.361 1.00 0.27 H new ATOM 0 HD21 LEU A 64 5.630 -2.190 8.433 1.00 0.25 H new ATOM 0 HD22 LEU A 64 3.941 -1.647 8.287 1.00 0.25 H new ATOM 0 HD23 LEU A 64 4.824 -2.207 6.847 1.00 0.25 H new ATOM 562 N LEU A 65 1.833 -0.128 4.660 1.00 0.12 N ATOM 563 CA LEU A 65 0.610 0.356 4.050 1.00 0.13 C ATOM 564 C LEU A 65 0.152 1.634 4.748 1.00 0.15 C ATOM 565 O LEU A 65 0.080 1.684 5.976 1.00 0.23 O ATOM 566 CB LEU A 65 -0.436 -0.765 4.144 1.00 0.18 C ATOM 567 CG LEU A 65 -1.860 -0.479 3.644 1.00 0.26 C ATOM 568 CD1 LEU A 65 -2.652 0.293 4.684 1.00 0.34 C ATOM 569 CD2 LEU A 65 -1.839 0.264 2.321 1.00 0.26 C ATOM 0 H LEU A 65 1.724 -1.015 5.152 1.00 0.12 H new ATOM 0 HA LEU A 65 0.764 0.609 3.001 1.00 0.13 H new ATOM 0 HB2 LEU A 65 -0.055 -1.622 3.589 1.00 0.18 H new ATOM 0 HB3 LEU A 65 -0.505 -1.068 5.189 1.00 0.18 H new ATOM 0 HG LEU A 65 -2.354 -1.437 3.480 1.00 0.26 H new ATOM 0 HD11 LEU A 65 -3.657 0.484 4.308 1.00 0.34 H new ATOM 0 HD12 LEU A 65 -2.713 -0.291 5.602 1.00 0.34 H new ATOM 0 HD13 LEU A 65 -2.155 1.241 4.890 1.00 0.34 H new ATOM 0 HD21 LEU A 65 -2.861 0.452 1.993 1.00 0.26 H new ATOM 0 HD22 LEU A 65 -1.317 1.213 2.445 1.00 0.26 H new ATOM 0 HD23 LEU A 65 -1.323 -0.339 1.573 1.00 0.26 H new ATOM 581 N VAL A 66 -0.139 2.664 3.967 1.00 0.20 N ATOM 582 CA VAL A 66 -0.590 3.931 4.518 1.00 0.31 C ATOM 583 C VAL A 66 -1.999 4.269 4.025 1.00 0.42 C ATOM 584 O VAL A 66 -2.215 4.503 2.836 1.00 0.53 O ATOM 585 CB VAL A 66 0.390 5.089 4.192 1.00 0.39 C ATOM 586 CG1 VAL A 66 1.670 4.947 5.002 1.00 0.91 C ATOM 587 CG2 VAL A 66 0.720 5.136 2.707 1.00 0.72 C ATOM 0 H VAL A 66 -0.070 2.646 2.949 1.00 0.20 H new ATOM 0 HA VAL A 66 -0.615 3.818 5.602 1.00 0.31 H new ATOM 0 HB VAL A 66 -0.103 6.023 4.461 1.00 0.39 H new ATOM 0 HG11 VAL A 66 2.346 5.767 4.761 1.00 0.91 H new ATOM 0 HG12 VAL A 66 1.432 4.973 6.065 1.00 0.91 H new ATOM 0 HG13 VAL A 66 2.150 3.999 4.761 1.00 0.91 H new ATOM 0 HG21 VAL A 66 1.409 5.958 2.513 1.00 0.72 H new ATOM 0 HG22 VAL A 66 1.184 4.196 2.407 1.00 0.72 H new ATOM 0 HG23 VAL A 66 -0.196 5.287 2.135 1.00 0.72 H new ATOM 597 N ASP A 67 -2.950 4.267 4.961 1.00 0.51 N ATOM 598 CA ASP A 67 -4.361 4.549 4.673 1.00 0.67 C ATOM 599 C ASP A 67 -4.958 3.504 3.735 1.00 0.71 C ATOM 600 O ASP A 67 -5.207 3.768 2.557 1.00 0.95 O ATOM 601 CB ASP A 67 -4.548 5.955 4.091 1.00 0.86 C ATOM 602 CG ASP A 67 -4.168 7.047 5.068 1.00 1.43 C ATOM 603 OD1 ASP A 67 -4.935 7.300 6.018 1.00 1.54 O ATOM 604 OD2 ASP A 67 -3.100 7.671 4.886 1.00 1.96 O ATOM 0 H ASP A 67 -2.764 4.069 5.944 1.00 0.51 H new ATOM 0 HA ASP A 67 -4.894 4.501 5.622 1.00 0.67 H new ATOM 0 HB2 ASP A 67 -3.944 6.054 3.189 1.00 0.86 H new ATOM 0 HB3 ASP A 67 -5.589 6.085 3.794 1.00 0.86 H new ATOM 609 N GLY A 68 -5.193 2.318 4.273 1.00 0.70 N ATOM 610 CA GLY A 68 -5.770 1.236 3.497 1.00 0.81 C ATOM 611 C GLY A 68 -6.435 0.209 4.386 1.00 0.82 C ATOM 612 O GLY A 68 -7.535 0.446 4.887 1.00 1.47 O ATOM 0 H GLY A 68 -4.992 2.082 5.245 1.00 0.70 H new ATOM 0 HA2 GLY A 68 -6.501 1.639 2.796 1.00 0.81 H new ATOM 0 HA3 GLY A 68 -4.991 0.756 2.905 1.00 0.81 H new ATOM 616 N ASP A 69 -5.761 -0.931 4.580 1.00 1.33 N ATOM 617 CA ASP A 69 -6.238 -2.026 5.443 1.00 1.60 C ATOM 618 C ASP A 69 -7.422 -2.764 4.824 1.00 1.44 C ATOM 619 O ASP A 69 -7.495 -3.990 4.877 1.00 2.01 O ATOM 620 CB ASP A 69 -6.610 -1.529 6.847 1.00 1.97 C ATOM 621 CG ASP A 69 -5.417 -1.012 7.629 1.00 2.65 C ATOM 622 OD1 ASP A 69 -4.465 -1.792 7.851 1.00 3.25 O ATOM 623 OD2 ASP A 69 -5.422 0.172 8.022 1.00 3.03 O ATOM 0 H ASP A 69 -4.861 -1.124 4.140 1.00 1.33 H new ATOM 0 HA ASP A 69 -5.406 -2.725 5.535 1.00 1.60 H new ATOM 0 HB2 ASP A 69 -7.352 -0.735 6.761 1.00 1.97 H new ATOM 0 HB3 ASP A 69 -7.077 -2.343 7.403 1.00 1.97 H new ATOM 628 N GLY A 70 -8.339 -2.014 4.240 1.00 1.06 N ATOM 629 CA GLY A 70 -9.493 -2.595 3.591 1.00 0.95 C ATOM 630 C GLY A 70 -9.863 -1.836 2.333 1.00 0.84 C ATOM 631 O GLY A 70 -9.747 -2.367 1.232 1.00 0.97 O ATOM 0 H GLY A 70 -8.303 -0.995 4.204 1.00 1.06 H new ATOM 0 HA2 GLY A 70 -9.286 -3.636 3.342 1.00 0.95 H new ATOM 0 HA3 GLY A 70 -10.338 -2.594 4.280 1.00 0.95 H new ATOM 635 N PRO A 71 -10.329 -0.587 2.461 1.00 0.83 N ATOM 636 CA PRO A 71 -10.636 0.253 1.304 1.00 0.85 C ATOM 637 C PRO A 71 -9.378 0.779 0.614 1.00 0.75 C ATOM 638 O PRO A 71 -8.327 0.935 1.240 1.00 0.86 O ATOM 639 CB PRO A 71 -11.430 1.408 1.909 1.00 1.08 C ATOM 640 CG PRO A 71 -10.952 1.501 3.318 1.00 1.24 C ATOM 641 CD PRO A 71 -10.619 0.096 3.737 1.00 1.05 C ATOM 0 HA PRO A 71 -11.174 -0.299 0.533 1.00 0.85 H new ATOM 0 HB2 PRO A 71 -11.251 2.337 1.368 1.00 1.08 H new ATOM 0 HB3 PRO A 71 -12.502 1.216 1.867 1.00 1.08 H new ATOM 0 HG2 PRO A 71 -10.077 2.148 3.391 1.00 1.24 H new ATOM 0 HG3 PRO A 71 -11.720 1.929 3.963 1.00 1.24 H new ATOM 0 HD2 PRO A 71 -9.761 0.071 4.409 1.00 1.05 H new ATOM 0 HD3 PRO A 71 -11.450 -0.373 4.263 1.00 1.05 H new ATOM 649 N GLU A 72 -9.495 1.049 -0.679 1.00 0.70 N ATOM 650 CA GLU A 72 -8.403 1.627 -1.444 1.00 0.65 C ATOM 651 C GLU A 72 -8.767 3.041 -1.881 1.00 0.88 C ATOM 652 O GLU A 72 -9.728 3.242 -2.628 1.00 1.92 O ATOM 653 CB GLU A 72 -8.062 0.755 -2.657 1.00 0.66 C ATOM 654 CG GLU A 72 -9.255 0.406 -3.533 1.00 0.62 C ATOM 655 CD GLU A 72 -8.858 -0.327 -4.799 1.00 0.51 C ATOM 656 OE1 GLU A 72 -7.685 -0.757 -4.903 1.00 0.61 O ATOM 657 OE2 GLU A 72 -9.716 -0.496 -5.684 1.00 0.55 O ATOM 0 H GLU A 72 -10.341 0.875 -1.221 1.00 0.70 H new ATOM 0 HA GLU A 72 -7.519 1.672 -0.808 1.00 0.65 H new ATOM 0 HB2 GLU A 72 -7.319 1.273 -3.264 1.00 0.66 H new ATOM 0 HB3 GLU A 72 -7.600 -0.169 -2.307 1.00 0.66 H new ATOM 0 HG2 GLU A 72 -9.950 -0.211 -2.964 1.00 0.62 H new ATOM 0 HG3 GLU A 72 -9.785 1.321 -3.799 1.00 0.62 H new ATOM 664 N GLU A 73 -7.996 4.014 -1.398 1.00 0.69 N ATOM 665 CA GLU A 73 -8.256 5.428 -1.656 1.00 0.74 C ATOM 666 C GLU A 73 -9.611 5.830 -1.080 1.00 0.83 C ATOM 667 O GLU A 73 -10.624 5.866 -1.783 1.00 1.12 O ATOM 668 CB GLU A 73 -8.192 5.737 -3.158 1.00 0.88 C ATOM 669 CG GLU A 73 -8.414 7.203 -3.494 1.00 1.10 C ATOM 670 CD GLU A 73 -7.357 8.108 -2.900 1.00 1.10 C ATOM 671 OE1 GLU A 73 -7.378 8.324 -1.673 1.00 1.65 O ATOM 672 OE2 GLU A 73 -6.487 8.594 -3.651 1.00 1.25 O ATOM 0 H GLU A 73 -7.175 3.844 -0.818 1.00 0.69 H new ATOM 0 HA GLU A 73 -7.480 6.013 -1.163 1.00 0.74 H new ATOM 0 HB2 GLU A 73 -7.219 5.430 -3.541 1.00 0.88 H new ATOM 0 HB3 GLU A 73 -8.942 5.138 -3.675 1.00 0.88 H new ATOM 0 HG2 GLU A 73 -8.423 7.325 -4.577 1.00 1.10 H new ATOM 0 HG3 GLU A 73 -9.395 7.510 -3.130 1.00 1.10 H new ATOM 679 N LYS A 74 -9.623 6.111 0.210 1.00 0.97 N ATOM 680 CA LYS A 74 -10.849 6.474 0.899 1.00 1.09 C ATOM 681 C LYS A 74 -10.558 7.455 2.030 1.00 1.20 C ATOM 682 O LYS A 74 -11.419 8.245 2.417 1.00 1.36 O ATOM 683 CB LYS A 74 -11.527 5.213 1.440 1.00 1.26 C ATOM 684 CG LYS A 74 -12.920 5.446 2.002 1.00 1.52 C ATOM 685 CD LYS A 74 -13.573 4.133 2.399 1.00 1.32 C ATOM 686 CE LYS A 74 -14.972 4.339 2.948 1.00 2.05 C ATOM 687 NZ LYS A 74 -15.615 3.050 3.315 1.00 2.48 N ATOM 0 H LYS A 74 -8.794 6.095 0.804 1.00 0.97 H new ATOM 0 HA LYS A 74 -11.521 6.963 0.194 1.00 1.09 H new ATOM 0 HB2 LYS A 74 -11.589 4.476 0.640 1.00 1.26 H new ATOM 0 HB3 LYS A 74 -10.900 4.783 2.221 1.00 1.26 H new ATOM 0 HG2 LYS A 74 -12.861 6.104 2.869 1.00 1.52 H new ATOM 0 HG3 LYS A 74 -13.536 5.953 1.259 1.00 1.52 H new ATOM 0 HD2 LYS A 74 -13.617 3.473 1.533 1.00 1.32 H new ATOM 0 HD3 LYS A 74 -12.959 3.634 3.149 1.00 1.32 H new ATOM 0 HE2 LYS A 74 -14.927 4.986 3.824 1.00 2.05 H new ATOM 0 HE3 LYS A 74 -15.583 4.851 2.205 1.00 2.05 H new ATOM 0 HZ1 LYS A 74 -16.569 3.231 3.686 1.00 2.48 H new ATOM 0 HZ2 LYS A 74 -15.680 2.443 2.473 1.00 2.48 H new ATOM 0 HZ3 LYS A 74 -15.046 2.573 4.043 1.00 2.48 H new ATOM 701 N LYS A 75 -9.341 7.406 2.554 1.00 1.27 N ATOM 702 CA LYS A 75 -8.939 8.303 3.626 1.00 1.54 C ATOM 703 C LYS A 75 -7.983 9.367 3.097 1.00 1.88 C ATOM 704 O LYS A 75 -6.773 9.293 3.393 1.00 2.30 O ATOM 705 CB LYS A 75 -8.284 7.515 4.760 1.00 1.93 C ATOM 706 CG LYS A 75 -9.232 6.556 5.462 1.00 2.79 C ATOM 707 CD LYS A 75 -8.529 5.783 6.565 1.00 3.73 C ATOM 708 CE LYS A 75 -9.503 4.909 7.337 1.00 4.55 C ATOM 709 NZ LYS A 75 -8.821 4.121 8.398 1.00 4.92 N ATOM 710 OXT LYS A 75 -8.446 10.264 2.366 1.00 2.55 O ATOM 0 H LYS A 75 -8.616 6.755 2.254 1.00 1.27 H new ATOM 0 HA LYS A 75 -9.828 8.799 4.016 1.00 1.54 H new ATOM 0 HB2 LYS A 75 -7.441 6.952 4.360 1.00 1.93 H new ATOM 0 HB3 LYS A 75 -7.881 8.215 5.492 1.00 1.93 H new ATOM 0 HG2 LYS A 75 -10.068 7.114 5.884 1.00 2.79 H new ATOM 0 HG3 LYS A 75 -9.648 5.858 4.736 1.00 2.79 H new ATOM 0 HD2 LYS A 75 -7.744 5.162 6.133 1.00 3.73 H new ATOM 0 HD3 LYS A 75 -8.044 6.480 7.248 1.00 3.73 H new ATOM 0 HE2 LYS A 75 -10.273 5.535 7.788 1.00 4.55 H new ATOM 0 HE3 LYS A 75 -10.006 4.231 6.648 1.00 4.55 H new ATOM 0 HZ1 LYS A 75 -9.520 3.538 8.901 1.00 4.92 H new ATOM 0 HZ2 LYS A 75 -8.103 3.505 7.966 1.00 4.92 H new ATOM 0 HZ3 LYS A 75 -8.362 4.768 9.070 1.00 4.92 H new TER 724 LYS A 75