USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 THR OG1 : rot -160:sc= 0.211 USER MOD Set 1.2: A 25 ASN : amide:sc= -0.236 K(o=-0.025,f=-2.7!) USER MOD Set 2.1: A 7 THR OG1 : rot 135:sc= 1.32 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 1.05 USER MOD Set 3.1: A 6 LYS NZ :NH3+ -175:sc= 1.23 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 140:sc= 1.04 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 155:sc= 1.28 (180deg=1.05) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 11 LYS NZ :NH3+ -145:sc= 1.14 (180deg=-0.356!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -149:sc= 2.45 (180deg=1.15) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.461 K(o=-0.46,f=-1.4) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.309 K(o=-0.31,f=-2.4!) USER MOD Single : A 41 GLN : amide:sc= -0.295 K(o=-0.29,f=-3.4!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.372 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 130:sc= 0.156 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.0777 K(o=-0.078,f=-0.95) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 74:sc= 1.22 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.0037) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.980 -6.797 -4.664 1.00 9.67 N ATOM 2 CA MET A 1 11.858 -7.066 -3.148 1.00 10.38 C ATOM 3 C MET A 1 10.440 -7.514 -2.834 1.00 9.62 C ATOM 4 O MET A 1 9.534 -7.108 -3.598 1.00 9.62 O ATOM 5 CB MET A 1 12.220 -5.802 -2.209 1.00 13.77 C ATOM 6 CG MET A 1 11.226 -4.624 -2.197 1.00 16.29 C ATOM 7 SD MET A 1 11.983 -3.153 -1.487 1.00 17.17 S ATOM 8 CE MET A 1 10.655 -2.062 -1.938 1.00 16.11 C ATOM 0 H1 MET A 1 12.749 -6.119 -4.835 1.00 9.67 H new ATOM 0 H2 MET A 1 12.187 -7.688 -5.159 1.00 9.67 H new ATOM 0 H3 MET A 1 11.086 -6.403 -5.020 1.00 9.67 H new ATOM 0 HA MET A 1 12.593 -7.838 -2.922 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.329 -6.162 -1.186 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.193 -5.420 -2.518 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.894 -4.413 -3.213 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.341 -4.896 -1.622 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.884 -1.051 -1.601 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.534 -2.064 -3.021 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.731 -2.400 -1.469 1.00 16.11 H new ATOM 20 N GLN A 2 10.237 -8.358 -1.750 1.00 9.27 N ATOM 21 CA GLN A 2 8.885 -8.677 -1.231 1.00 9.07 C ATOM 22 C GLN A 2 8.492 -7.524 -0.345 1.00 8.72 C ATOM 23 O GLN A 2 9.291 -6.837 0.273 1.00 8.22 O ATOM 24 CB GLN A 2 8.777 -9.983 -0.392 1.00 14.46 C ATOM 25 CG GLN A 2 9.587 -11.180 -0.857 1.00 17.01 C ATOM 26 CD GLN A 2 9.092 -11.708 -2.173 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.886 -12.034 -2.323 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.965 -11.987 -3.145 1.00 19.49 N ATOM 0 H GLN A 2 10.995 -8.812 -1.241 1.00 9.27 H new ATOM 0 HA GLN A 2 8.239 -8.834 -2.095 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.074 -9.752 0.631 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.728 -10.278 -0.361 1.00 14.46 H new ATOM 0 HG2 GLN A 2 10.635 -10.896 -0.950 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.535 -11.968 -0.106 1.00 17.01 H new ATOM 0 HE21 GLN A 2 10.946 -11.729 -3.039 1.00 19.49 H new ATOM 0 HE22 GLN A 2 9.650 -12.458 -3.993 1.00 19.49 H new ATOM 37 N ILE A 3 7.166 -7.264 -0.247 1.00 5.87 N ATOM 38 CA ILE A 3 6.580 -6.544 0.840 1.00 5.07 C ATOM 39 C ILE A 3 5.264 -7.262 1.318 1.00 4.01 C ATOM 40 O ILE A 3 4.827 -8.198 0.663 1.00 4.61 O ATOM 41 CB ILE A 3 6.201 -5.130 0.405 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.270 -5.066 -0.863 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.499 -4.400 0.259 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.542 -3.728 -1.070 1.00 10.83 C ATOM 0 H ILE A 3 6.488 -7.566 -0.947 1.00 5.87 H new ATOM 0 HA ILE A 3 7.313 -6.507 1.646 1.00 5.07 H new ATOM 0 HB ILE A 3 5.568 -4.650 1.151 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.872 -5.275 -1.747 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.526 -5.859 -0.789 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.306 -3.373 -0.053 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.024 -4.397 1.214 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.114 -4.897 -0.491 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.927 -3.784 -1.968 1.00 10.83 H new ATOM 0 HD12 ILE A 3 3.908 -3.522 -0.208 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.275 -2.929 -1.181 1.00 10.83 H new ATOM 56 N PHE A 4 4.652 -6.874 2.478 1.00 4.55 N ATOM 57 CA PHE A 4 3.363 -7.463 2.968 1.00 4.68 C ATOM 58 C PHE A 4 2.353 -6.342 3.159 1.00 5.30 C ATOM 59 O PHE A 4 2.600 -5.329 3.799 1.00 5.58 O ATOM 60 CB PHE A 4 3.467 -8.228 4.320 1.00 4.83 C ATOM 61 CG PHE A 4 4.650 -9.212 4.336 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.793 -10.251 3.401 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.685 -8.972 5.273 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.955 -10.980 3.360 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.905 -9.693 5.119 1.00 10.61 C ATOM 66 CZ PHE A 4 6.985 -10.745 4.246 1.00 8.90 C ATOM 0 H PHE A 4 5.031 -6.154 3.093 1.00 4.55 H new ATOM 0 HA PHE A 4 3.065 -8.188 2.210 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.580 -7.512 5.134 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.540 -8.772 4.501 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.989 -10.476 2.715 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.554 -8.265 6.079 1.00 8.34 H new ATOM 0 HE1 PHE A 4 6.065 -11.756 2.617 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.773 -9.407 5.695 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.852 -11.389 4.251 1.00 8.90 H new ATOM 76 N VAL A 5 1.142 -6.578 2.690 1.00 4.44 N ATOM 77 CA VAL A 5 0.062 -5.596 2.848 1.00 3.87 C ATOM 78 C VAL A 5 -1.038 -6.240 3.763 1.00 4.93 C ATOM 79 O VAL A 5 -1.777 -7.098 3.294 1.00 6.84 O ATOM 80 CB VAL A 5 -0.589 -5.174 1.543 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.540 -4.012 1.857 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.446 -4.683 0.502 1.00 9.13 C ATOM 0 H VAL A 5 0.873 -7.431 2.199 1.00 4.44 H new ATOM 0 HA VAL A 5 0.504 -4.698 3.279 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.105 -6.035 1.119 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.027 -3.682 0.939 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.295 -4.343 2.570 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.974 -3.185 2.285 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.069 -4.393 -0.414 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.986 -3.825 0.902 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.151 -5.485 0.283 1.00 9.13 H new ATOM 92 N LYS A 6 -1.195 -5.819 5.032 1.00 6.04 N ATOM 93 CA LYS A 6 -2.225 -6.432 5.889 1.00 6.12 C ATOM 94 C LYS A 6 -3.536 -5.678 5.755 1.00 6.57 C ATOM 95 O LYS A 6 -3.541 -4.486 5.472 1.00 5.76 O ATOM 96 CB LYS A 6 -1.734 -6.454 7.326 1.00 7.45 C ATOM 97 CG LYS A 6 -0.656 -7.498 7.580 1.00 11.12 C ATOM 98 CD LYS A 6 -0.280 -7.740 9.008 1.00 14.54 C ATOM 99 CE LYS A 6 0.772 -8.802 9.295 1.00 18.84 C ATOM 100 NZ LYS A 6 0.290 -10.168 9.125 1.00 20.55 N ATOM 0 H LYS A 6 -0.643 -5.084 5.474 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.407 -7.459 5.573 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.344 -5.469 7.584 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.578 -6.646 7.988 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.989 -8.443 7.151 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.241 -7.200 7.037 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.073 -6.797 9.426 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.185 -8.010 9.552 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.625 -8.643 8.635 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.131 -8.678 10.317 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.031 -10.837 9.418 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.558 -10.312 9.710 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.053 -10.331 8.126 1.00 20.55 H new ATOM 114 N THR A 7 -4.624 -6.376 6.084 1.00 7.41 N ATOM 115 CA THR A 7 -6.019 -5.914 5.789 1.00 7.48 C ATOM 116 C THR A 7 -6.791 -5.919 7.083 1.00 8.75 C ATOM 117 O THR A 7 -6.472 -6.671 8.052 1.00 8.58 O ATOM 118 CB THR A 7 -6.675 -6.715 4.679 1.00 9.61 C ATOM 119 OG1 THR A 7 -6.821 -8.041 5.073 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.878 -6.674 3.351 1.00 9.17 C ATOM 0 H THR A 7 -4.584 -7.277 6.561 1.00 7.41 H new ATOM 0 HA THR A 7 -6.002 -4.897 5.396 1.00 7.48 H new ATOM 0 HB THR A 7 -7.646 -6.254 4.497 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.718 -8.356 4.834 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.397 -7.265 2.597 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.793 -5.642 3.009 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.882 -7.086 3.512 1.00 9.17 H new ATOM 128 N LEU A 8 -7.900 -5.191 7.163 1.00 9.84 N ATOM 129 CA LEU A 8 -8.701 -5.091 8.357 1.00 14.15 C ATOM 130 C LEU A 8 -9.830 -6.115 8.246 1.00 17.37 C ATOM 131 O LEU A 8 -10.782 -6.193 9.027 1.00 17.01 O ATOM 132 CB LEU A 8 -9.093 -3.633 8.677 1.00 16.63 C ATOM 133 CG LEU A 8 -7.882 -2.772 9.155 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.317 -1.266 9.054 1.00 19.31 C ATOM 135 CD2 LEU A 8 -7.368 -3.186 10.527 1.00 18.59 C ATOM 0 H LEU A 8 -8.266 -4.648 6.381 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.137 -5.356 9.252 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.530 -3.176 7.789 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.863 -3.630 9.449 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.017 -2.936 8.513 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -7.496 -0.627 9.380 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.572 -1.030 8.021 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.185 -1.095 9.691 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -6.526 -2.552 10.807 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.165 -3.076 11.262 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.044 -4.226 10.496 1.00 18.59 H new ATOM 147 N THR A 9 -9.716 -6.918 7.225 1.00 18.33 N ATOM 148 CA THR A 9 -10.485 -8.177 6.927 1.00 19.24 C ATOM 149 C THR A 9 -9.724 -9.381 7.516 1.00 19.48 C ATOM 150 O THR A 9 -10.216 -10.493 7.492 1.00 23.14 O ATOM 151 CB THR A 9 -10.681 -8.388 5.453 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.480 -8.535 4.678 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.439 -7.132 4.998 1.00 19.70 C ATOM 0 H THR A 9 -9.032 -6.725 6.493 1.00 18.33 H new ATOM 0 HA THR A 9 -11.472 -8.081 7.380 1.00 19.24 H new ATOM 0 HB THR A 9 -11.202 -9.332 5.292 1.00 18.97 H new ATOM 0 HG1 THR A 9 -9.713 -8.669 3.736 1.00 20.24 H new ATOM 0 HG21 THR A 9 -11.631 -7.191 3.927 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.386 -7.065 5.533 1.00 19.70 H new ATOM 0 HG23 THR A 9 -10.838 -6.248 5.211 1.00 19.70 H new ATOM 161 N GLY A 10 -8.503 -9.163 7.978 1.00 19.43 N ATOM 162 CA GLY A 10 -7.735 -10.126 8.730 1.00 18.74 C ATOM 163 C GLY A 10 -6.958 -11.103 7.923 1.00 17.62 C ATOM 164 O GLY A 10 -6.706 -12.196 8.447 1.00 19.74 O ATOM 0 H GLY A 10 -8.010 -8.282 7.832 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -7.044 -9.586 9.377 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.415 -10.678 9.379 1.00 18.74 H new ATOM 168 N LYS A 11 -6.408 -10.709 6.785 1.00 13.56 N ATOM 169 CA LYS A 11 -5.447 -11.496 6.093 1.00 11.91 C ATOM 170 C LYS A 11 -4.183 -10.650 5.744 1.00 10.18 C ATOM 171 O LYS A 11 -4.155 -9.451 6.031 1.00 9.10 O ATOM 172 CB LYS A 11 -6.062 -12.154 4.825 1.00 13.43 C ATOM 173 CG LYS A 11 -6.517 -11.224 3.690 1.00 16.69 C ATOM 174 CD LYS A 11 -7.108 -12.081 2.537 1.00 17.92 C ATOM 175 CE LYS A 11 -7.501 -11.227 1.327 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.470 -11.909 0.476 1.00 21.93 N ATOM 0 H LYS A 11 -6.630 -9.825 6.327 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.134 -12.303 6.755 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -5.327 -12.848 4.417 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.921 -12.747 5.138 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -7.264 -10.521 4.057 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.675 -10.634 3.327 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.377 -12.829 2.230 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.983 -12.621 2.899 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.920 -10.281 1.670 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.610 -10.989 0.745 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.289 -11.667 -0.519 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.381 -12.937 0.604 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.432 -11.610 0.736 1.00 21.93 H new ATOM 190 N THR A 12 -3.154 -11.303 5.149 1.00 9.63 N ATOM 191 CA THR A 12 -1.866 -10.676 4.759 1.00 9.85 C ATOM 192 C THR A 12 -1.703 -10.870 3.264 1.00 11.66 C ATOM 193 O THR A 12 -1.656 -12.002 2.786 1.00 12.33 O ATOM 194 CB THR A 12 -0.678 -11.275 5.374 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.871 -11.103 6.810 1.00 10.91 O ATOM 196 CG2 THR A 12 0.669 -10.544 5.063 1.00 9.63 C ATOM 0 H THR A 12 -3.196 -12.297 4.923 1.00 9.63 H new ATOM 0 HA THR A 12 -1.921 -9.638 5.088 1.00 9.85 H new ATOM 0 HB THR A 12 -0.594 -12.295 4.999 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.575 -11.911 7.279 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.488 -11.062 5.562 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.842 -10.543 3.987 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.617 -9.516 5.423 1.00 9.63 H new ATOM 204 N ILE A 13 -1.530 -9.758 2.499 1.00 10.42 N ATOM 205 CA ILE A 13 -1.324 -9.927 1.044 1.00 11.84 C ATOM 206 C ILE A 13 0.154 -9.716 0.682 1.00 10.55 C ATOM 207 O ILE A 13 0.695 -8.679 0.924 1.00 11.92 O ATOM 208 CB ILE A 13 -2.363 -9.096 0.283 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.757 -9.134 0.964 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.525 -9.541 -1.203 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.947 -8.521 0.248 1.00 16.46 C ATOM 0 H ILE A 13 -1.529 -8.797 2.841 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.511 -10.951 0.720 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.975 -8.077 0.304 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.996 -10.178 1.164 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.664 -8.638 1.930 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -3.274 -8.916 -1.690 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.572 -9.435 -1.721 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.843 -10.583 -1.238 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.840 -8.634 0.863 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.760 -7.462 0.072 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -5.097 -9.026 -0.706 1.00 16.46 H new ATOM 223 N THR A 14 0.785 -10.789 0.219 1.00 9.39 N ATOM 224 CA THR A 14 2.252 -10.858 -0.021 1.00 9.63 C ATOM 225 C THR A 14 2.516 -10.426 -1.411 1.00 11.20 C ATOM 226 O THR A 14 1.946 -10.953 -2.361 1.00 11.63 O ATOM 227 CB THR A 14 2.716 -12.269 0.090 1.00 10.38 C ATOM 228 OG1 THR A 14 2.573 -12.796 1.405 1.00 16.30 O ATOM 229 CG2 THR A 14 4.226 -12.341 -0.159 1.00 11.66 C ATOM 0 H THR A 14 0.300 -11.657 -0.009 1.00 9.39 H new ATOM 0 HA THR A 14 2.765 -10.229 0.706 1.00 9.63 H new ATOM 0 HB THR A 14 2.115 -12.825 -0.630 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.890 -13.723 1.422 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.559 -13.375 -0.076 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.448 -11.967 -1.158 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.746 -11.732 0.580 1.00 11.66 H new ATOM 237 N LEU A 15 3.409 -9.439 -1.629 1.00 8.29 N ATOM 238 CA LEU A 15 3.545 -8.842 -2.948 1.00 9.03 C ATOM 239 C LEU A 15 4.974 -8.655 -3.354 1.00 8.59 C ATOM 240 O LEU A 15 5.887 -8.440 -2.529 1.00 7.79 O ATOM 241 CB LEU A 15 2.890 -7.434 -2.994 1.00 11.08 C ATOM 242 CG LEU A 15 1.357 -7.286 -2.885 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.955 -5.799 -2.985 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.575 -8.144 -3.879 1.00 15.27 C ATOM 0 H LEU A 15 4.029 -9.054 -0.917 1.00 8.29 H new ATOM 0 HA LEU A 15 3.053 -9.538 -3.628 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.329 -6.847 -2.188 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.194 -6.967 -3.931 1.00 11.08 H new ATOM 0 HG LEU A 15 1.081 -7.669 -1.902 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.128 -5.709 -2.907 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.425 -5.240 -2.176 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.284 -5.397 -3.943 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.494 -7.982 -3.737 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.852 -7.867 -4.896 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.808 -9.196 -3.714 1.00 15.27 H new ATOM 256 N GLU A 16 5.272 -8.634 -4.690 1.00 11.04 N ATOM 257 CA GLU A 16 6.617 -8.370 -5.136 1.00 11.50 C ATOM 258 C GLU A 16 6.717 -7.037 -5.800 1.00 10.13 C ATOM 259 O GLU A 16 5.998 -6.766 -6.731 1.00 9.83 O ATOM 260 CB GLU A 16 7.004 -9.446 -6.136 1.00 17.22 C ATOM 261 CG GLU A 16 8.569 -9.351 -6.276 1.00 23.33 C ATOM 262 CD GLU A 16 9.172 -10.454 -7.127 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.360 -11.107 -7.836 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.374 -10.725 -7.031 1.00 28.90 O ATOM 0 H GLU A 16 4.595 -8.796 -5.436 1.00 11.04 H new ATOM 0 HA GLU A 16 7.282 -8.372 -4.272 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.701 -10.433 -5.787 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.514 -9.283 -7.096 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.828 -8.386 -6.711 1.00 23.33 H new ATOM 0 HG3 GLU A 16 9.017 -9.384 -5.283 1.00 23.33 H new ATOM 271 N VAL A 17 7.640 -6.187 -5.362 1.00 8.99 N ATOM 272 CA VAL A 17 7.785 -4.853 -5.847 1.00 8.85 C ATOM 273 C VAL A 17 9.230 -4.445 -5.908 1.00 8.04 C ATOM 274 O VAL A 17 10.113 -5.150 -5.481 1.00 8.99 O ATOM 275 CB VAL A 17 7.000 -3.824 -5.064 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.460 -4.176 -5.042 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.429 -3.712 -3.633 1.00 10.54 C ATOM 0 H VAL A 17 8.318 -6.431 -4.640 1.00 8.99 H new ATOM 0 HA VAL A 17 7.365 -4.874 -6.853 1.00 8.85 H new ATOM 0 HB VAL A 17 7.193 -2.882 -5.577 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.922 -3.419 -4.472 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.078 -4.202 -6.063 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.316 -5.151 -4.576 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.825 -2.957 -3.130 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.295 -4.673 -3.137 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.480 -3.425 -3.590 1.00 10.54 H new ATOM 287 N GLU A 18 9.555 -3.228 -6.512 1.00 7.29 N ATOM 288 CA GLU A 18 10.908 -2.676 -6.537 1.00 7.08 C ATOM 289 C GLU A 18 10.898 -1.239 -6.025 1.00 6.45 C ATOM 290 O GLU A 18 9.844 -0.574 -6.053 1.00 5.28 O ATOM 291 CB GLU A 18 11.509 -2.661 -8.000 1.00 10.28 C ATOM 292 CG GLU A 18 10.771 -1.826 -9.083 1.00 12.65 C ATOM 293 CD GLU A 18 11.495 -2.010 -10.400 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.725 -1.780 -10.333 1.00 18.17 O ATOM 295 OE2 GLU A 18 10.926 -2.175 -11.518 1.00 14.33 O ATOM 0 H GLU A 18 8.866 -2.639 -6.979 1.00 7.29 H new ATOM 0 HA GLU A 18 11.522 -3.314 -5.901 1.00 7.08 H new ATOM 0 HB2 GLU A 18 12.534 -2.294 -7.936 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.560 -3.692 -8.351 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.734 -2.150 -9.171 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.753 -0.773 -8.803 1.00 12.65 H new ATOM 302 N PRO A 19 11.960 -0.656 -5.470 1.00 7.24 N ATOM 303 CA PRO A 19 12.066 0.761 -4.916 1.00 7.07 C ATOM 304 C PRO A 19 11.662 1.912 -5.712 1.00 6.65 C ATOM 305 O PRO A 19 11.305 2.946 -5.118 1.00 6.37 O ATOM 306 CB PRO A 19 13.544 0.885 -4.510 1.00 7.61 C ATOM 307 CG PRO A 19 13.869 -0.490 -4.019 1.00 8.16 C ATOM 308 CD PRO A 19 13.176 -1.415 -5.081 1.00 7.49 C ATOM 0 HA PRO A 19 11.316 0.832 -4.128 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.172 1.173 -5.353 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.689 1.636 -3.734 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.945 -0.660 -3.976 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.479 -0.664 -3.016 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.825 -1.597 -5.937 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.923 -2.388 -4.660 1.00 7.49 H new ATOM 316 N SER A 20 11.629 1.880 -7.097 1.00 6.80 N ATOM 317 CA SER A 20 11.077 2.923 -7.864 1.00 6.28 C ATOM 318 C SER A 20 9.603 2.856 -8.213 1.00 8.45 C ATOM 319 O SER A 20 9.102 3.771 -8.850 1.00 7.26 O ATOM 320 CB SER A 20 11.792 3.093 -9.210 1.00 8.57 C ATOM 321 OG SER A 20 11.726 1.947 -10.048 1.00 11.13 O ATOM 0 H SER A 20 11.998 1.107 -7.651 1.00 6.80 H new ATOM 0 HA SER A 20 11.217 3.753 -7.171 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.356 3.941 -9.737 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.838 3.336 -9.026 1.00 8.57 H new ATOM 0 HG SER A 20 12.200 2.127 -10.887 1.00 11.13 H new ATOM 327 N ASP A 21 8.940 1.862 -7.676 1.00 7.50 N ATOM 328 CA ASP A 21 7.497 1.722 -7.750 1.00 7.70 C ATOM 329 C ASP A 21 6.817 2.688 -6.858 1.00 7.08 C ATOM 330 O ASP A 21 7.393 3.185 -5.888 1.00 8.11 O ATOM 331 CB ASP A 21 6.954 0.368 -7.292 1.00 11.00 C ATOM 332 CG ASP A 21 7.462 -0.727 -8.233 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.642 -0.415 -9.463 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.495 -1.929 -7.877 1.00 18.03 O ATOM 0 H ASP A 21 9.394 1.107 -7.162 1.00 7.50 H new ATOM 0 HA ASP A 21 7.297 1.874 -8.811 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.273 0.162 -6.270 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.864 0.383 -7.288 1.00 11.00 H new ATOM 339 N THR A 22 5.582 3.207 -7.237 1.00 5.37 N ATOM 340 CA THR A 22 4.859 4.151 -6.366 1.00 6.01 C ATOM 341 C THR A 22 3.889 3.460 -5.419 1.00 8.01 C ATOM 342 O THR A 22 3.530 2.299 -5.570 1.00 8.11 O ATOM 343 CB THR A 22 4.097 5.215 -7.207 1.00 8.92 C ATOM 344 OG1 THR A 22 3.169 4.616 -8.103 1.00 10.22 O ATOM 345 CG2 THR A 22 5.159 6.105 -7.861 1.00 9.65 C ATOM 0 H THR A 22 5.106 2.981 -8.110 1.00 5.37 H new ATOM 0 HA THR A 22 5.619 4.641 -5.758 1.00 6.01 H new ATOM 0 HB THR A 22 3.460 5.845 -6.587 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.948 5.250 -8.817 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.671 6.870 -8.464 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.761 6.582 -7.087 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.802 5.497 -8.497 1.00 9.65 H new ATOM 353 N ILE A 23 3.432 4.216 -4.384 1.00 8.32 N ATOM 354 CA ILE A 23 2.355 3.771 -3.471 1.00 9.92 C ATOM 355 C ILE A 23 1.129 3.469 -4.289 1.00 10.01 C ATOM 356 O ILE A 23 0.494 2.437 -4.052 1.00 8.71 O ATOM 357 CB ILE A 23 2.232 4.762 -2.290 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.455 5.025 -1.413 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.055 4.364 -1.447 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.326 3.773 -1.010 1.00 12.30 C ATOM 0 H ILE A 23 3.799 5.142 -4.164 1.00 8.32 H new ATOM 0 HA ILE A 23 2.567 2.829 -2.966 1.00 9.92 H new ATOM 0 HB ILE A 23 2.105 5.728 -2.779 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.100 5.734 -1.933 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.118 5.513 -0.498 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.957 5.055 -0.610 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.148 4.394 -2.051 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.205 3.353 -1.067 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.162 4.096 -0.389 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.711 3.066 -0.453 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.708 3.291 -1.910 1.00 12.30 H new ATOM 372 N GLU A 24 0.882 4.366 -5.320 1.00 9.54 N ATOM 373 CA GLU A 24 -0.066 4.152 -6.422 1.00 11.81 C ATOM 374 C GLU A 24 0.111 2.787 -7.131 1.00 11.14 C ATOM 375 O GLU A 24 -0.911 2.129 -7.147 1.00 10.62 O ATOM 376 CB GLU A 24 -0.065 5.311 -7.480 1.00 19.24 C ATOM 377 CG GLU A 24 -1.113 5.031 -8.590 1.00 27.76 C ATOM 378 CD GLU A 24 -1.074 5.876 -9.841 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.273 5.537 -10.757 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.912 6.789 -10.048 1.00 36.51 O ATOM 0 H GLU A 24 1.360 5.265 -5.382 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.040 4.149 -5.932 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.289 6.259 -6.991 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.926 5.407 -7.923 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.009 3.988 -8.890 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.103 5.138 -8.147 1.00 27.76 H new ATOM 387 N ASN A 25 1.297 2.372 -7.619 1.00 9.43 N ATOM 388 CA ASN A 25 1.596 1.033 -8.121 1.00 10.96 C ATOM 389 C ASN A 25 1.282 -0.139 -7.169 1.00 9.68 C ATOM 390 O ASN A 25 0.762 -1.159 -7.606 1.00 9.33 O ATOM 391 CB ASN A 25 3.052 0.886 -8.559 1.00 16.78 C ATOM 392 CG ASN A 25 3.439 1.824 -9.661 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.618 2.120 -9.779 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.473 2.364 -10.438 1.00 24.70 N ATOM 0 H ASN A 25 2.103 2.995 -7.673 1.00 9.43 H new ATOM 0 HA ASN A 25 0.912 0.957 -8.967 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.701 1.058 -7.700 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.223 -0.139 -8.887 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.718 3.046 -11.156 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.500 2.089 -10.306 1.00 24.70 H new ATOM 401 N VAL A 26 1.566 0.082 -5.854 1.00 6.52 N ATOM 402 CA VAL A 26 1.215 -0.813 -4.773 1.00 5.53 C ATOM 403 C VAL A 26 -0.295 -1.061 -4.695 1.00 4.42 C ATOM 404 O VAL A 26 -0.790 -2.205 -4.772 1.00 3.40 O ATOM 405 CB VAL A 26 1.863 -0.585 -3.401 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.396 -1.710 -2.383 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.434 -0.745 -3.521 1.00 8.12 C ATOM 0 H VAL A 26 2.059 0.916 -5.535 1.00 6.52 H new ATOM 0 HA VAL A 26 1.705 -1.738 -5.075 1.00 5.53 H new ATOM 0 HB VAL A 26 1.577 0.410 -3.060 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.862 -1.539 -1.413 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.312 -1.677 -2.276 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.693 -2.688 -2.760 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.892 -0.583 -2.545 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.672 -1.750 -3.871 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.821 -0.013 -4.230 1.00 8.12 H new ATOM 417 N LYS A 27 -1.041 0.027 -4.670 1.00 2.64 N ATOM 418 CA LYS A 27 -2.448 -0.050 -4.712 1.00 4.14 C ATOM 419 C LYS A 27 -3.080 -0.703 -5.929 1.00 5.58 C ATOM 420 O LYS A 27 -4.085 -1.390 -5.836 1.00 4.11 O ATOM 421 CB LYS A 27 -3.135 1.357 -4.501 1.00 3.97 C ATOM 422 CG LYS A 27 -2.735 2.118 -3.237 1.00 7.45 C ATOM 423 CD LYS A 27 -3.391 3.504 -3.128 1.00 9.02 C ATOM 424 CE LYS A 27 -3.099 4.131 -1.698 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.731 5.496 -1.538 1.00 15.47 N ATOM 0 H LYS A 27 -0.669 0.975 -4.620 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.640 -0.724 -3.877 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.908 1.983 -5.364 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.215 1.213 -4.487 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.007 1.525 -2.363 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.651 2.234 -3.219 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.005 4.161 -3.908 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.466 3.420 -3.285 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.479 3.463 -0.925 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.022 4.211 -1.550 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.148 6.076 -0.902 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.796 5.960 -2.467 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.684 5.392 -1.136 1.00 15.47 H new ATOM 439 N ALA A 28 -2.558 -0.408 -7.133 1.00 6.61 N ATOM 440 CA ALA A 28 -3.064 -1.111 -8.322 1.00 7.74 C ATOM 441 C ALA A 28 -2.766 -2.555 -8.330 1.00 9.17 C ATOM 442 O ALA A 28 -3.488 -3.353 -8.906 1.00 11.45 O ATOM 443 CB ALA A 28 -2.403 -0.449 -9.513 1.00 7.68 C ATOM 0 H ALA A 28 -1.823 0.278 -7.305 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.152 -1.040 -8.340 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.741 -0.930 -10.431 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.671 0.607 -9.537 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.321 -0.547 -9.429 1.00 7.68 H new ATOM 449 N LYS A 29 -1.726 -3.056 -7.549 1.00 8.96 N ATOM 450 CA LYS A 29 -1.415 -4.464 -7.328 1.00 7.90 C ATOM 451 C LYS A 29 -2.424 -5.104 -6.409 1.00 6.92 C ATOM 452 O LYS A 29 -2.882 -6.186 -6.654 1.00 6.87 O ATOM 453 CB LYS A 29 0.057 -4.815 -6.792 1.00 10.28 C ATOM 454 CG LYS A 29 0.579 -6.176 -7.367 1.00 14.94 C ATOM 455 CD LYS A 29 2.136 -6.349 -7.326 1.00 19.69 C ATOM 456 CE LYS A 29 2.987 -5.434 -8.228 1.00 22.63 C ATOM 457 NZ LYS A 29 2.957 -5.853 -9.630 1.00 24.98 N ATOM 0 H LYS A 29 -1.082 -2.437 -7.056 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.459 -4.874 -8.337 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.745 -4.016 -7.070 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.045 -4.862 -5.703 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.121 -6.991 -6.806 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.243 -6.271 -8.400 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.462 -6.201 -6.297 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.365 -7.382 -7.587 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.623 -4.410 -8.149 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.018 -5.434 -7.873 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 3.543 -5.208 -10.198 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.329 -6.821 -9.711 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 1.978 -5.828 -9.979 1.00 24.98 H new ATOM 471 N ILE A 30 -2.823 -4.392 -5.330 1.00 4.57 N ATOM 472 CA ILE A 30 -3.921 -4.749 -4.445 1.00 5.58 C ATOM 473 C ILE A 30 -5.257 -4.786 -5.225 1.00 7.26 C ATOM 474 O ILE A 30 -6.076 -5.677 -5.027 1.00 9.46 O ATOM 475 CB ILE A 30 -4.003 -3.930 -3.173 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.813 -4.131 -2.220 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.284 -4.321 -2.447 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.798 -5.536 -1.652 1.00 2.00 C ATOM 0 H ILE A 30 -2.363 -3.524 -5.054 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.706 -5.755 -4.085 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.988 -2.880 -3.464 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.881 -3.941 -2.752 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -2.869 -3.407 -1.407 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.370 -3.746 -1.525 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.142 -4.113 -3.086 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.258 -5.385 -2.210 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.946 -5.648 -0.982 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -3.720 -5.715 -1.099 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.717 -6.257 -2.466 1.00 2.00 H new ATOM 490 N GLN A 31 -5.449 -3.886 -6.195 1.00 7.06 N ATOM 491 CA GLN A 31 -6.586 -3.904 -7.132 1.00 8.67 C ATOM 492 C GLN A 31 -6.612 -5.092 -8.039 1.00 10.90 C ATOM 493 O GLN A 31 -7.741 -5.615 -8.177 1.00 9.63 O ATOM 494 CB GLN A 31 -6.551 -2.587 -8.011 1.00 9.12 C ATOM 495 CG GLN A 31 -7.872 -2.314 -8.861 1.00 10.76 C ATOM 496 CD GLN A 31 -7.674 -1.113 -9.788 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.568 -0.636 -10.047 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.827 -0.598 -10.244 1.00 14.76 N ATOM 0 H GLN A 31 -4.809 -3.109 -6.357 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.487 -3.961 -6.522 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.375 -1.734 -7.355 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.703 -2.645 -8.693 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.122 -3.197 -9.449 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.711 -2.129 -8.191 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.714 -1.036 -9.997 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.816 0.231 -10.838 1.00 14.76 H new ATOM 507 N ASP A 32 -5.467 -5.474 -8.593 1.00 10.93 N ATOM 508 CA ASP A 32 -5.271 -6.712 -9.292 1.00 14.01 C ATOM 509 C ASP A 32 -5.593 -7.935 -8.447 1.00 14.04 C ATOM 510 O ASP A 32 -6.110 -8.908 -8.942 1.00 13.39 O ATOM 511 CB ASP A 32 -3.818 -6.730 -9.818 1.00 18.01 C ATOM 512 CG ASP A 32 -3.487 -7.815 -10.758 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.035 -8.892 -10.278 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.551 -7.659 -11.998 1.00 25.17 O ATOM 0 H ASP A 32 -4.625 -4.899 -8.559 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.973 -6.768 -10.124 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.618 -5.777 -10.308 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.144 -6.797 -8.964 1.00 18.01 H new ATOM 519 N LYS A 33 -5.329 -7.922 -7.135 1.00 14.22 N ATOM 520 CA LYS A 33 -5.700 -9.026 -6.290 1.00 14.00 C ATOM 521 C LYS A 33 -7.182 -9.113 -5.855 1.00 12.37 C ATOM 522 O LYS A 33 -7.838 -10.127 -6.070 1.00 12.17 O ATOM 523 CB LYS A 33 -4.849 -8.959 -5.021 1.00 18.62 C ATOM 524 CG LYS A 33 -3.416 -9.331 -5.374 1.00 24.00 C ATOM 525 CD LYS A 33 -3.041 -10.709 -4.898 1.00 27.61 C ATOM 526 CE LYS A 33 -1.556 -11.115 -5.015 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.092 -11.324 -6.426 1.00 30.06 N ATOM 0 H LYS A 33 -4.861 -7.155 -6.652 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.532 -9.911 -6.904 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.885 -7.957 -4.594 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -5.241 -9.641 -4.266 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.286 -9.276 -6.455 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.736 -8.601 -4.934 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.334 -10.797 -3.852 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.634 -11.433 -5.457 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.941 -10.344 -4.551 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.395 -12.033 -4.450 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.088 -11.594 -6.425 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.653 -12.080 -6.868 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.213 -10.443 -6.965 1.00 30.06 H new ATOM 541 N GLU A 34 -7.682 -8.001 -5.230 1.00 10.11 N ATOM 542 CA GLU A 34 -8.903 -8.052 -4.476 1.00 10.07 C ATOM 543 C GLU A 34 -9.986 -7.194 -5.009 1.00 9.32 C ATOM 544 O GLU A 34 -11.105 -7.247 -4.522 1.00 11.61 O ATOM 545 CB GLU A 34 -8.656 -7.427 -2.998 1.00 14.77 C ATOM 546 CG GLU A 34 -7.725 -8.195 -2.052 1.00 18.75 C ATOM 547 CD GLU A 34 -8.458 -9.420 -1.525 1.00 22.28 C ATOM 548 OE1 GLU A 34 -9.404 -9.262 -0.734 1.00 25.19 O ATOM 549 OE2 GLU A 34 -8.001 -10.565 -1.876 1.00 21.95 O ATOM 0 H GLU A 34 -7.237 -7.083 -5.254 1.00 10.11 H new ATOM 0 HA GLU A 34 -9.188 -9.104 -4.503 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -8.255 -6.421 -3.121 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.625 -7.327 -2.509 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.818 -8.495 -2.577 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.417 -7.555 -1.225 1.00 18.75 H new ATOM 556 N GLY A 35 -9.811 -6.486 -6.136 1.00 7.22 N ATOM 557 CA GLY A 35 -10.830 -5.709 -6.777 1.00 6.29 C ATOM 558 C GLY A 35 -10.991 -4.361 -6.062 1.00 6.93 C ATOM 559 O GLY A 35 -11.981 -3.665 -6.407 1.00 7.41 O ATOM 0 H GLY A 35 -8.917 -6.452 -6.626 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.570 -5.546 -7.823 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.775 -6.252 -6.764 1.00 6.29 H new ATOM 563 N ILE A 36 -10.120 -3.913 -5.135 1.00 5.86 N ATOM 564 CA ILE A 36 -10.315 -2.616 -4.470 1.00 6.07 C ATOM 565 C ILE A 36 -9.937 -1.474 -5.385 1.00 6.36 C ATOM 566 O ILE A 36 -8.758 -1.422 -5.676 1.00 6.18 O ATOM 567 CB ILE A 36 -9.618 -2.467 -3.182 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.615 -3.819 -2.374 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.155 -1.247 -2.404 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.742 -3.758 -1.089 1.00 9.49 C ATOM 0 H ILE A 36 -9.289 -4.423 -4.836 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.381 -2.585 -4.243 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.566 -2.250 -3.365 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.639 -4.074 -2.099 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.249 -4.619 -3.017 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.625 -1.158 -1.456 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.000 -0.343 -2.993 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.220 -1.377 -2.213 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.781 -4.719 -0.577 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.711 -3.533 -1.360 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.122 -2.979 -0.428 1.00 9.49 H new ATOM 582 N PRO A 37 -10.765 -0.533 -5.731 1.00 8.65 N ATOM 583 CA PRO A 37 -10.289 0.818 -6.214 1.00 9.18 C ATOM 584 C PRO A 37 -9.057 1.378 -5.540 1.00 9.85 C ATOM 585 O PRO A 37 -9.130 1.601 -4.340 1.00 8.51 O ATOM 586 CB PRO A 37 -11.483 1.764 -5.901 1.00 11.42 C ATOM 587 CG PRO A 37 -12.710 0.867 -6.009 1.00 9.27 C ATOM 588 CD PRO A 37 -12.210 -0.504 -5.533 1.00 8.33 C ATOM 0 HA PRO A 37 -9.999 0.726 -7.261 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.395 2.200 -4.906 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.531 2.592 -6.609 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.527 1.232 -5.387 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.083 0.823 -7.032 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.457 -0.659 -4.483 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.691 -1.305 -6.095 1.00 8.33 H new ATOM 596 N PRO A 38 -7.901 1.769 -6.128 1.00 8.71 N ATOM 597 CA PRO A 38 -6.893 2.631 -5.578 1.00 9.08 C ATOM 598 C PRO A 38 -7.378 3.939 -4.979 1.00 9.28 C ATOM 599 O PRO A 38 -6.729 4.520 -4.142 1.00 6.50 O ATOM 600 CB PRO A 38 -5.888 2.704 -6.716 1.00 10.31 C ATOM 601 CG PRO A 38 -5.975 1.410 -7.423 1.00 10.81 C ATOM 602 CD PRO A 38 -7.491 1.164 -7.386 1.00 12.00 C ATOM 0 HA PRO A 38 -6.445 2.247 -4.662 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.119 3.531 -7.387 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.881 2.874 -6.336 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.590 1.469 -8.441 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.416 0.623 -6.916 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.994 1.625 -8.236 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.726 0.100 -7.416 1.00 12.00 H new ATOM 610 N ASP A 39 -8.529 4.481 -5.475 1.00 11.20 N ATOM 611 CA ASP A 39 -9.166 5.625 -4.792 1.00 14.96 C ATOM 612 C ASP A 39 -9.619 5.194 -3.376 1.00 13.99 C ATOM 613 O ASP A 39 -9.550 5.976 -2.415 1.00 13.75 O ATOM 614 CB ASP A 39 -10.435 6.137 -5.489 1.00 24.16 C ATOM 615 CG ASP A 39 -10.089 6.861 -6.793 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.395 7.929 -6.894 1.00 34.22 O ATOM 617 OD2 ASP A 39 -10.571 6.396 -7.860 1.00 35.55 O ATOM 0 H ASP A 39 -9.011 4.154 -6.312 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.413 6.413 -4.790 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.102 5.301 -5.699 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.972 6.814 -4.824 1.00 24.16 H new ATOM 622 N GLN A 40 -10.114 3.949 -3.172 1.00 11.60 N ATOM 623 CA GLN A 40 -10.654 3.538 -1.887 1.00 10.76 C ATOM 624 C GLN A 40 -9.609 3.050 -0.846 1.00 8.01 C ATOM 625 O GLN A 40 -9.850 3.024 0.374 1.00 8.96 O ATOM 626 CB GLN A 40 -11.743 2.439 -2.099 1.00 11.14 C ATOM 627 CG GLN A 40 -12.571 1.960 -0.897 1.00 14.85 C ATOM 628 CD GLN A 40 -13.278 0.627 -1.126 1.00 16.11 C ATOM 629 OE1 GLN A 40 -12.909 -0.408 -0.618 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.361 0.664 -1.909 1.00 18.16 N ATOM 0 H GLN A 40 -10.143 3.225 -3.890 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.081 4.443 -1.456 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.440 2.809 -2.851 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.249 1.566 -2.525 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.916 1.869 -0.030 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.316 2.718 -0.656 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.657 1.545 -2.329 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.891 -0.189 -2.087 1.00 18.16 H new ATOM 639 N GLN A 41 -8.362 2.850 -1.321 1.00 6.52 N ATOM 640 CA GLN A 41 -7.279 2.450 -0.523 1.00 3.87 C ATOM 641 C GLN A 41 -6.450 3.537 0.102 1.00 4.79 C ATOM 642 O GLN A 41 -6.129 4.553 -0.542 1.00 6.34 O ATOM 643 CB GLN A 41 -6.337 1.540 -1.412 1.00 4.20 C ATOM 644 CG GLN A 41 -6.980 0.223 -1.953 1.00 3.20 C ATOM 645 CD GLN A 41 -5.998 -0.598 -2.787 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.892 -0.896 -2.390 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.484 -1.030 -3.947 1.00 7.13 N ATOM 0 H GLN A 41 -8.117 2.977 -2.303 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.725 1.934 0.327 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.990 2.129 -2.261 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.457 1.278 -0.825 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.333 -0.378 -1.115 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.852 0.469 -2.559 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.421 -0.754 -4.242 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.920 -1.637 -4.542 1.00 7.13 H new ATOM 656 N ARG A 42 -6.084 3.379 1.364 1.00 5.73 N ATOM 657 CA ARG A 42 -5.186 4.252 2.237 1.00 6.97 C ATOM 658 C ARG A 42 -4.078 3.322 2.656 1.00 7.15 C ATOM 659 O ARG A 42 -4.364 2.192 3.112 1.00 7.33 O ATOM 660 CB ARG A 42 -6.025 4.971 3.359 1.00 13.23 C ATOM 661 CG ARG A 42 -6.987 6.022 2.762 1.00 21.27 C ATOM 662 CD ARG A 42 -7.781 6.745 3.773 1.00 26.14 C ATOM 663 NE ARG A 42 -8.590 7.725 3.043 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.582 8.317 3.658 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.876 8.093 4.946 1.00 35.30 N ATOM 666 NH2 ARG A 42 -10.287 9.266 3.011 1.00 36.39 N ATOM 0 H ARG A 42 -6.418 2.572 1.890 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.733 5.113 1.745 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.596 4.230 3.919 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.350 5.454 4.066 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.409 6.743 2.184 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.665 5.527 2.067 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.416 6.058 4.332 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.132 7.239 4.496 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.383 7.943 2.068 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.316 7.437 5.490 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.660 8.579 5.382 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -10.045 9.516 2.052 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -11.062 9.734 3.480 1.00 36.39 H new ATOM 680 N LEU A 43 -2.857 3.825 2.670 1.00 4.65 N ATOM 681 CA LEU A 43 -1.784 2.987 3.150 1.00 3.51 C ATOM 682 C LEU A 43 -1.028 3.683 4.260 1.00 5.56 C ATOM 683 O LEU A 43 -0.784 4.867 4.190 1.00 4.19 O ATOM 684 CB LEU A 43 -0.771 2.458 2.092 1.00 3.74 C ATOM 685 CG LEU A 43 -1.268 1.342 1.078 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.086 1.013 0.144 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.677 0.109 1.927 1.00 6.41 C ATOM 0 H LEU A 43 -2.594 4.764 2.370 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.302 2.095 3.504 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.423 3.310 1.507 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.094 2.063 2.626 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.118 1.660 0.474 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.389 0.247 -0.570 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.214 1.912 -0.394 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.754 0.647 0.735 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.027 -0.686 1.269 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.816 -0.243 2.496 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.476 0.389 2.614 1.00 6.41 H new ATOM 699 N ILE A 44 -0.793 2.905 5.339 1.00 4.58 N ATOM 700 CA ILE A 44 -0.094 3.256 6.567 1.00 5.55 C ATOM 701 C ILE A 44 1.148 2.375 6.577 1.00 5.46 C ATOM 702 O ILE A 44 1.076 1.128 6.407 1.00 6.04 O ATOM 703 CB ILE A 44 -0.894 3.134 7.882 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.087 4.151 7.875 1.00 10.31 C ATOM 705 CG2 ILE A 44 0.013 3.378 9.139 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.909 4.303 9.207 1.00 13.90 C ATOM 0 H ILE A 44 -1.119 1.939 5.362 1.00 4.58 H new ATOM 0 HA ILE A 44 0.123 4.324 6.549 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.280 2.117 7.945 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.694 5.132 7.607 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.777 3.857 7.084 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.587 3.283 10.044 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.816 2.641 9.157 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.441 4.379 9.090 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.702 5.036 9.063 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.348 3.342 9.476 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.248 4.636 10.007 1.00 13.90 H new ATOM 718 N PHE A 45 2.329 2.943 6.849 1.00 6.75 N ATOM 719 CA PHE A 45 3.582 2.214 7.011 1.00 4.70 C ATOM 720 C PHE A 45 4.305 3.097 8.005 1.00 6.34 C ATOM 721 O PHE A 45 4.326 4.334 7.897 1.00 5.45 O ATOM 722 CB PHE A 45 4.432 2.187 5.692 1.00 5.51 C ATOM 723 CG PHE A 45 5.846 1.685 5.869 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.078 0.311 6.103 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.901 2.603 6.063 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.440 -0.076 6.438 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.160 2.239 6.325 1.00 6.64 C ATOM 728 CZ PHE A 45 8.454 0.876 6.456 1.00 6.84 C ATOM 0 H PHE A 45 2.437 3.951 6.965 1.00 6.75 H new ATOM 0 HA PHE A 45 3.426 1.174 7.298 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.925 1.557 4.961 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.467 3.194 5.276 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.283 -0.417 6.036 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.678 3.658 5.996 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.664 -1.106 6.673 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.936 2.982 6.434 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.480 0.560 6.572 1.00 6.84 H new ATOM 738 N ALA A 46 4.894 2.418 9.003 1.00 6.53 N ATOM 739 CA ALA A 46 5.745 2.936 10.105 1.00 7.15 C ATOM 740 C ALA A 46 5.007 4.114 10.756 1.00 9.00 C ATOM 741 O ALA A 46 5.555 5.240 10.877 1.00 11.15 O ATOM 742 CB ALA A 46 7.196 3.220 9.574 1.00 8.99 C ATOM 0 H ALA A 46 4.782 1.407 9.072 1.00 6.53 H new ATOM 0 HA ALA A 46 5.903 2.208 10.901 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.814 3.600 10.388 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.630 2.297 9.189 1.00 8.99 H new ATOM 0 HB3 ALA A 46 7.153 3.961 8.776 1.00 8.99 H new ATOM 748 N GLY A 47 3.740 3.807 11.173 1.00 9.35 N ATOM 749 CA GLY A 47 2.787 4.641 11.862 1.00 11.68 C ATOM 750 C GLY A 47 2.372 5.900 11.149 1.00 11.14 C ATOM 751 O GLY A 47 1.806 6.754 11.851 1.00 13.93 O ATOM 0 H GLY A 47 3.356 2.877 11.005 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.894 4.049 12.061 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.208 4.917 12.829 1.00 11.68 H new ATOM 755 N LYS A 48 2.531 5.940 9.807 1.00 10.47 N ATOM 756 CA LYS A 48 2.106 7.173 9.144 1.00 8.82 C ATOM 757 C LYS A 48 1.430 6.843 7.818 1.00 7.68 C ATOM 758 O LYS A 48 1.719 5.811 7.207 1.00 6.47 O ATOM 759 CB LYS A 48 3.242 8.152 8.811 1.00 9.74 C ATOM 760 CG LYS A 48 4.232 7.639 7.739 1.00 14.14 C ATOM 761 CD LYS A 48 5.352 8.642 7.778 1.00 16.32 C ATOM 762 CE LYS A 48 6.386 8.347 6.668 1.00 20.04 C ATOM 763 NZ LYS A 48 7.469 9.353 6.666 1.00 23.92 N ATOM 0 H LYS A 48 2.914 5.203 9.215 1.00 10.47 H new ATOM 0 HA LYS A 48 1.441 7.652 9.863 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.808 9.091 8.468 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.795 8.372 9.724 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.586 6.634 7.969 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.768 7.595 6.754 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.951 9.648 7.651 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.839 8.614 8.753 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.809 7.353 6.816 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.890 8.341 5.697 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.149 9.130 5.911 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.065 10.297 6.501 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.956 9.341 7.585 1.00 23.92 H new ATOM 777 N GLN A 49 0.486 7.674 7.396 1.00 8.89 N ATOM 778 CA GLN A 49 -0.081 7.585 6.060 1.00 7.18 C ATOM 779 C GLN A 49 0.826 7.886 4.959 1.00 8.23 C ATOM 780 O GLN A 49 1.673 8.807 5.005 1.00 9.70 O ATOM 781 CB GLN A 49 -1.283 8.502 5.996 1.00 11.67 C ATOM 782 CG GLN A 49 -2.390 8.060 7.028 1.00 15.82 C ATOM 783 CD GLN A 49 -3.785 8.738 6.818 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.461 8.179 5.968 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.019 9.866 7.427 1.00 20.67 N ATOM 0 H GLN A 49 0.095 8.423 7.967 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.342 6.537 5.914 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.974 9.526 6.205 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.697 8.494 4.988 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.514 6.979 6.967 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.039 8.285 8.035 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.360 10.216 8.122 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.861 10.399 7.208 1.00 20.67 H new ATOM 794 N LEU A 50 0.725 7.154 3.854 1.00 6.51 N ATOM 795 CA LEU A 50 1.637 7.243 2.785 1.00 7.41 C ATOM 796 C LEU A 50 0.925 7.791 1.601 1.00 8.27 C ATOM 797 O LEU A 50 -0.134 7.338 1.209 1.00 8.34 O ATOM 798 CB LEU A 50 2.237 5.898 2.235 1.00 7.13 C ATOM 799 CG LEU A 50 2.854 5.027 3.286 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.580 3.874 2.479 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.896 5.825 3.971 1.00 9.11 C ATOM 0 H LEU A 50 -0.021 6.475 3.701 1.00 6.51 H new ATOM 0 HA LEU A 50 2.446 7.840 3.205 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.447 5.339 1.733 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.991 6.130 1.483 1.00 7.13 H new ATOM 0 HG LEU A 50 2.130 4.649 4.008 1.00 7.53 H new ATOM 0 HD11 LEU A 50 4.060 3.188 3.177 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.847 3.330 1.883 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.333 4.309 1.821 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.368 5.220 4.745 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.648 6.139 3.247 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.440 6.705 4.425 1.00 9.11 H new ATOM 813 N GLU A 51 1.561 8.739 0.832 1.00 9.43 N ATOM 814 CA GLU A 51 0.996 9.360 -0.361 1.00 11.90 C ATOM 815 C GLU A 51 1.146 8.728 -1.739 1.00 11.49 C ATOM 816 O GLU A 51 2.229 8.302 -2.146 1.00 9.88 O ATOM 817 CB GLU A 51 1.371 10.923 -0.427 1.00 16.56 C ATOM 818 CG GLU A 51 1.197 11.675 0.921 1.00 26.06 C ATOM 819 CD GLU A 51 -0.239 12.053 1.181 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.872 12.778 0.332 1.00 33.44 O ATOM 821 OE2 GLU A 51 -0.817 11.742 2.244 1.00 32.13 O ATOM 0 H GLU A 51 2.497 9.080 1.051 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.060 9.167 -0.173 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.405 11.024 -0.756 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.748 11.403 -1.182 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.559 11.047 1.735 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.812 12.575 0.915 1.00 26.06 H new ATOM 828 N ASP A 52 0.045 8.658 -2.524 1.00 12.71 N ATOM 829 CA ASP A 52 -0.067 7.917 -3.773 1.00 16.56 C ATOM 830 C ASP A 52 1.021 8.051 -4.827 1.00 15.83 C ATOM 831 O ASP A 52 1.578 7.152 -5.466 1.00 17.21 O ATOM 832 CB ASP A 52 -1.405 8.222 -4.550 1.00 21.05 C ATOM 833 CG ASP A 52 -2.612 7.869 -3.671 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.788 8.567 -2.657 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.265 6.759 -3.935 1.00 25.82 O ATOM 0 H ASP A 52 -0.819 9.142 -2.281 1.00 12.71 H new ATOM 0 HA ASP A 52 0.004 6.913 -3.356 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.442 9.275 -4.828 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.437 7.647 -5.475 1.00 21.05 H new ATOM 840 N GLY A 53 1.475 9.346 -4.985 1.00 15.00 N ATOM 841 CA GLY A 53 2.510 9.701 -5.998 1.00 11.77 C ATOM 842 C GLY A 53 3.870 9.394 -5.419 1.00 11.10 C ATOM 843 O GLY A 53 4.843 9.474 -6.128 1.00 11.25 O ATOM 0 H GLY A 53 1.142 10.135 -4.432 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.352 9.135 -6.916 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.439 10.757 -6.259 1.00 11.77 H new ATOM 847 N ARG A 54 4.073 8.915 -4.201 1.00 8.53 N ATOM 848 CA ARG A 54 5.388 8.743 -3.668 1.00 9.05 C ATOM 849 C ARG A 54 5.826 7.352 -3.878 1.00 8.96 C ATOM 850 O ARG A 54 5.034 6.456 -4.103 1.00 11.60 O ATOM 851 CB ARG A 54 5.417 8.989 -2.222 1.00 7.97 C ATOM 852 CG ARG A 54 5.393 10.460 -1.878 1.00 9.62 C ATOM 853 CD ARG A 54 6.491 11.302 -2.440 1.00 12.20 C ATOM 854 NE ARG A 54 6.268 12.708 -1.992 1.00 18.23 N ATOM 855 CZ ARG A 54 6.894 13.283 -0.968 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.821 12.721 -0.204 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.454 14.467 -0.583 1.00 23.38 N ATOM 0 H ARG A 54 3.323 8.639 -3.567 1.00 8.53 H new ATOM 0 HA ARG A 54 6.040 9.453 -4.177 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.562 8.498 -1.757 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.314 8.536 -1.799 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.442 10.872 -2.216 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.414 10.555 -0.792 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.461 10.942 -2.097 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.496 11.245 -3.528 1.00 12.20 H new ATOM 0 HE ARG A 54 5.588 13.268 -2.507 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.113 11.760 -0.380 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.242 13.250 0.560 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.667 14.900 -1.066 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.901 14.948 0.197 1.00 23.38 H new ATOM 871 N THR A 55 7.211 7.189 -3.894 1.00 9.05 N ATOM 872 CA THR A 55 7.783 5.837 -4.028 1.00 9.03 C ATOM 873 C THR A 55 8.032 5.128 -2.736 1.00 8.15 C ATOM 874 O THR A 55 8.088 5.685 -1.627 1.00 5.91 O ATOM 875 CB THR A 55 9.137 5.832 -4.896 1.00 11.15 C ATOM 876 OG1 THR A 55 10.219 6.502 -4.258 1.00 11.95 O ATOM 877 CG2 THR A 55 8.931 6.465 -6.311 1.00 11.71 C ATOM 0 H THR A 55 7.890 7.946 -3.819 1.00 9.05 H new ATOM 0 HA THR A 55 7.003 5.284 -4.551 1.00 9.03 H new ATOM 0 HB THR A 55 9.393 4.777 -4.996 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.012 6.464 -4.833 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.872 6.440 -6.861 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.176 5.899 -6.857 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.601 7.498 -6.203 1.00 11.71 H new ATOM 885 N LEU A 56 8.362 3.795 -2.860 1.00 6.91 N ATOM 886 CA LEU A 56 8.892 3.016 -1.747 1.00 8.29 C ATOM 887 C LEU A 56 10.255 3.467 -1.268 1.00 8.05 C ATOM 888 O LEU A 56 10.439 3.573 -0.057 1.00 10.17 O ATOM 889 CB LEU A 56 8.881 1.554 -2.200 1.00 6.60 C ATOM 890 CG LEU A 56 7.418 1.073 -2.514 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.540 -0.197 -3.386 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.687 0.799 -1.209 1.00 8.64 C ATOM 0 H LEU A 56 8.260 3.267 -3.727 1.00 6.91 H new ATOM 0 HA LEU A 56 8.265 3.162 -0.868 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.504 1.440 -3.087 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.315 0.925 -1.423 1.00 6.60 H new ATOM 0 HG LEU A 56 6.844 1.829 -3.050 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.544 -0.568 -3.630 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.073 0.043 -4.306 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.089 -0.963 -2.838 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.672 0.465 -1.424 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.214 0.024 -0.653 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.651 1.711 -0.614 1.00 8.64 H new ATOM 904 N SER A 57 11.197 3.794 -2.205 1.00 8.92 N ATOM 905 CA SER A 57 12.462 4.465 -1.808 1.00 9.00 C ATOM 906 C SER A 57 12.366 5.782 -1.093 1.00 9.44 C ATOM 907 O SER A 57 13.120 6.036 -0.139 1.00 10.91 O ATOM 908 CB SER A 57 13.231 4.745 -3.067 1.00 10.32 C ATOM 909 OG SER A 57 14.624 4.960 -2.751 1.00 13.59 O ATOM 0 H SER A 57 11.105 3.609 -3.204 1.00 8.92 H new ATOM 0 HA SER A 57 12.917 3.775 -1.098 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.130 3.909 -3.759 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.822 5.623 -3.566 1.00 10.32 H new ATOM 0 HG SER A 57 15.122 5.141 -3.575 1.00 13.59 H new ATOM 915 N ASP A 58 11.457 6.695 -1.526 1.00 9.11 N ATOM 916 CA ASP A 58 11.337 7.994 -0.930 1.00 7.91 C ATOM 917 C ASP A 58 10.869 7.842 0.471 1.00 9.12 C ATOM 918 O ASP A 58 11.332 8.527 1.350 1.00 8.61 O ATOM 919 CB ASP A 58 10.396 8.868 -1.772 1.00 8.41 C ATOM 920 CG ASP A 58 10.534 10.310 -1.356 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.506 10.976 -1.816 1.00 11.70 O ATOM 922 OD2 ASP A 58 9.671 10.827 -0.575 1.00 10.05 O ATOM 0 H ASP A 58 10.806 6.525 -2.293 1.00 9.11 H new ATOM 0 HA ASP A 58 12.304 8.497 -0.907 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.634 8.760 -2.830 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.365 8.539 -1.642 1.00 8.41 H new ATOM 927 N TYR A 59 9.951 6.892 0.768 1.00 7.97 N ATOM 928 CA TYR A 59 9.466 6.581 2.100 1.00 8.45 C ATOM 929 C TYR A 59 10.313 5.531 2.778 1.00 10.98 C ATOM 930 O TYR A 59 9.963 5.108 3.920 1.00 12.95 O ATOM 931 CB TYR A 59 8.070 5.934 1.971 1.00 7.94 C ATOM 932 CG TYR A 59 7.013 7.003 2.078 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.037 8.010 3.042 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.022 7.008 1.096 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.067 8.981 3.040 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.044 8.012 1.118 1.00 6.52 C ATOM 937 CZ TYR A 59 5.032 9.007 2.117 1.00 6.76 C ATOM 938 OH TYR A 59 4.127 10.046 2.130 1.00 7.63 O ATOM 0 H TYR A 59 9.523 6.310 0.048 1.00 7.97 H new ATOM 0 HA TYR A 59 9.475 7.510 2.670 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.984 5.416 1.016 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.929 5.188 2.753 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.817 8.026 3.789 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.009 6.248 0.329 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.112 9.758 3.789 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.282 8.024 0.352 1.00 6.52 H new ATOM 0 HH TYR A 59 4.036 10.411 1.225 1.00 7.63 H new ATOM 948 N ASN A 60 11.406 5.079 2.152 1.00 12.38 N ATOM 949 CA ASN A 60 12.279 4.210 2.919 1.00 13.94 C ATOM 950 C ASN A 60 11.741 2.829 3.296 1.00 14.16 C ATOM 951 O ASN A 60 11.898 2.293 4.388 1.00 14.26 O ATOM 952 CB ASN A 60 13.030 4.675 4.175 1.00 19.23 C ATOM 953 CG ASN A 60 13.764 5.970 3.905 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.321 7.095 4.297 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.899 5.901 3.161 1.00 24.09 N ATOM 0 H ASN A 60 11.686 5.283 1.193 1.00 12.38 H new ATOM 0 HA ASN A 60 12.993 4.212 2.095 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.327 4.813 4.996 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.738 3.907 4.488 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.400 6.755 2.914 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.250 4.996 2.849 1.00 24.09 H new ATOM 962 N ILE A 61 10.969 2.207 2.411 1.00 11.08 N ATOM 963 CA ILE A 61 10.171 0.995 2.675 1.00 11.78 C ATOM 964 C ILE A 61 11.009 -0.183 2.203 1.00 13.74 C ATOM 965 O ILE A 61 11.564 -0.141 1.111 1.00 14.60 O ATOM 966 CB ILE A 61 8.818 1.079 1.996 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.970 2.121 2.765 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.056 -0.268 2.068 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.775 2.655 1.922 1.00 11.42 C ATOM 0 H ILE A 61 10.872 2.539 1.451 1.00 11.08 H new ATOM 0 HA ILE A 61 9.945 0.879 3.735 1.00 11.78 H new ATOM 0 HB ILE A 61 8.973 1.345 0.950 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.591 1.671 3.682 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.605 2.956 3.059 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.091 -0.167 1.571 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.640 -1.044 1.573 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.899 -0.542 3.111 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.213 3.382 2.508 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.152 3.131 1.017 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.122 1.826 1.650 1.00 11.42 H new ATOM 981 N GLN A 62 11.262 -1.251 3.088 1.00 13.97 N ATOM 982 CA GLN A 62 12.309 -2.219 2.876 1.00 15.52 C ATOM 983 C GLN A 62 11.773 -3.625 2.597 1.00 13.94 C ATOM 984 O GLN A 62 10.612 -3.931 2.852 1.00 12.15 O ATOM 985 CB GLN A 62 13.300 -2.277 4.123 1.00 19.53 C ATOM 986 CG GLN A 62 14.147 -0.986 4.356 1.00 26.38 C ATOM 987 CD GLN A 62 15.476 -1.311 5.111 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.071 -2.371 4.970 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.878 -0.406 5.961 1.00 32.71 N ATOM 0 H GLN A 62 10.722 -1.411 3.938 1.00 13.97 H new ATOM 0 HA GLN A 62 12.848 -1.883 1.990 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.717 -2.478 5.022 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.979 -3.119 3.989 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.375 -0.519 3.398 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.566 -0.265 4.931 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.362 0.469 6.057 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.708 -0.573 6.529 1.00 32.71 H new ATOM 998 N LYS A 63 12.571 -4.488 1.997 1.00 11.73 N ATOM 999 CA LYS A 63 12.405 -5.915 1.948 1.00 11.97 C ATOM 1000 C LYS A 63 11.800 -6.676 3.137 1.00 10.41 C ATOM 1001 O LYS A 63 12.247 -6.651 4.279 1.00 9.59 O ATOM 1002 CB LYS A 63 13.794 -6.448 1.678 1.00 13.73 C ATOM 1003 CG LYS A 63 13.965 -7.973 1.590 1.00 16.98 C ATOM 1004 CD LYS A 63 15.389 -8.440 1.254 1.00 20.19 C ATOM 1005 CE LYS A 63 15.636 -9.896 1.416 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.014 -10.364 1.467 1.00 25.97 N ATOM 0 H LYS A 63 13.407 -4.182 1.499 1.00 11.73 H new ATOM 0 HA LYS A 63 11.638 -6.088 1.193 1.00 11.97 H new ATOM 0 HB2 LYS A 63 14.144 -6.016 0.740 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.454 -6.080 2.464 1.00 13.73 H new ATOM 0 HG2 LYS A 63 13.667 -8.414 2.541 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.282 -8.359 0.833 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.610 -8.163 0.223 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.090 -7.897 1.887 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.143 -10.216 2.334 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.141 -10.410 0.592 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.026 -11.398 1.582 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.500 -10.109 0.584 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.502 -9.921 2.271 1.00 25.97 H new ATOM 1020 N GLU A 64 10.624 -7.323 2.853 1.00 10.04 N ATOM 1021 CA GLU A 64 9.840 -8.111 3.842 1.00 10.94 C ATOM 1022 C GLU A 64 9.198 -7.293 4.985 1.00 9.74 C ATOM 1023 O GLU A 64 9.364 -7.563 6.185 1.00 9.42 O ATOM 1024 CB GLU A 64 10.707 -9.326 4.298 1.00 18.31 C ATOM 1025 CG GLU A 64 11.175 -10.294 3.131 1.00 24.16 C ATOM 1026 CD GLU A 64 11.942 -11.471 3.641 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.853 -11.195 4.505 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.696 -12.602 3.247 1.00 31.72 O ATOM 0 H GLU A 64 10.199 -7.307 1.926 1.00 10.04 H new ATOM 0 HA GLU A 64 8.944 -8.488 3.349 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.591 -8.949 4.813 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.138 -9.906 5.024 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.302 -10.644 2.580 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.794 -9.738 2.427 1.00 24.16 H new ATOM 1035 N SER A 65 8.615 -6.125 4.659 1.00 6.85 N ATOM 1036 CA SER A 65 8.004 -5.201 5.536 1.00 6.90 C ATOM 1037 C SER A 65 6.542 -5.133 5.474 1.00 4.72 C ATOM 1038 O SER A 65 5.982 -5.478 4.479 1.00 3.91 O ATOM 1039 CB SER A 65 8.388 -3.734 5.232 1.00 7.28 C ATOM 1040 OG SER A 65 9.812 -3.690 5.338 1.00 10.56 O ATOM 0 H SER A 65 8.574 -5.810 3.690 1.00 6.85 H new ATOM 0 HA SER A 65 8.358 -5.581 6.494 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.058 -3.439 4.236 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.919 -3.050 5.939 1.00 7.28 H new ATOM 0 HG SER A 65 10.212 -4.127 4.557 1.00 10.56 H new ATOM 1046 N THR A 66 5.900 -4.628 6.574 1.00 4.48 N ATOM 1047 CA THR A 66 4.465 -4.747 6.699 1.00 3.80 C ATOM 1048 C THR A 66 3.826 -3.373 6.406 1.00 4.60 C ATOM 1049 O THR A 66 4.013 -2.457 7.192 1.00 5.33 O ATOM 1050 CB THR A 66 3.979 -5.125 8.119 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.555 -6.339 8.551 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.489 -5.315 8.117 1.00 3.40 C ATOM 0 H THR A 66 6.363 -4.154 7.349 1.00 4.48 H new ATOM 0 HA THR A 66 4.178 -5.536 6.004 1.00 3.80 H new ATOM 0 HB THR A 66 4.273 -4.316 8.787 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.232 -6.552 9.451 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.155 -5.581 9.120 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.005 -4.389 7.807 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.225 -6.113 7.423 1.00 3.40 H new ATOM 1060 N LEU A 67 3.025 -3.248 5.366 1.00 4.17 N ATOM 1061 CA LEU A 67 2.343 -2.066 5.052 1.00 3.85 C ATOM 1062 C LEU A 67 0.930 -2.403 5.531 1.00 3.80 C ATOM 1063 O LEU A 67 0.484 -3.552 5.529 1.00 5.54 O ATOM 1064 CB LEU A 67 2.447 -1.762 3.496 1.00 7.18 C ATOM 1065 CG LEU A 67 3.788 -1.308 2.932 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.828 -2.384 2.912 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.602 -0.799 1.473 1.00 11.66 C ATOM 0 H LEU A 67 2.843 -4.009 4.711 1.00 4.17 H new ATOM 0 HA LEU A 67 2.730 -1.157 5.512 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.151 -2.665 2.961 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.710 -0.995 3.258 1.00 7.18 H new ATOM 0 HG LEU A 67 4.137 -0.518 3.597 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.755 -1.987 2.498 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.006 -2.737 3.928 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.481 -3.214 2.296 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.564 -0.476 1.075 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.205 -1.604 0.855 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.906 0.040 1.466 1.00 11.66 H new ATOM 1079 N HIS A 68 0.197 -1.407 5.906 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.128 -1.624 6.519 1.00 4.17 C ATOM 1081 C HIS A 68 -2.133 -0.933 5.664 1.00 5.32 C ATOM 1082 O HIS A 68 -1.876 0.130 5.081 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.116 -0.978 7.920 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.214 -1.722 8.888 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.126 -1.418 9.005 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.360 -2.803 9.731 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.724 -2.225 9.828 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.863 -3.077 10.339 1.00 16.30 N ATOM 0 H HIS A 68 0.467 -0.428 5.811 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.366 -2.684 6.603 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.783 0.057 7.838 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.131 -0.956 8.316 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.277 -3.350 9.894 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.779 -2.200 10.060 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.052 -3.794 11.039 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.315 -1.521 5.513 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.310 -1.036 4.562 1.00 3.97 C ATOM 1098 C LEU A 69 -5.480 -0.547 5.349 1.00 5.07 C ATOM 1099 O LEU A 69 -5.929 -1.236 6.236 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.656 -2.168 3.560 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.756 -1.873 2.479 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.215 -0.829 1.473 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.301 -3.121 1.808 1.00 9.96 C ATOM 0 H LEU A 69 -3.609 -2.342 6.042 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.942 -0.205 3.959 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.740 -2.447 3.039 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.974 -3.038 4.134 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.624 -1.452 2.986 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.975 -0.621 0.720 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.967 0.091 2.002 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.321 -1.221 0.987 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.056 -2.839 1.074 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.489 -3.650 1.309 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.750 -3.771 2.559 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.978 0.642 5.001 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.235 1.112 5.478 1.00 6.26 C ATOM 1117 C VAL A 70 -8.144 1.432 4.249 1.00 9.22 C ATOM 1118 O VAL A 70 -7.635 1.884 3.230 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.030 2.365 6.375 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.258 2.828 7.115 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.849 2.239 7.364 1.00 8.54 C ATOM 0 H VAL A 70 -5.501 1.292 4.376 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.719 0.350 6.088 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.788 3.134 5.641 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.013 3.706 7.712 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.040 3.082 6.399 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.610 2.031 7.770 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.770 3.152 7.954 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.019 1.391 8.028 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.924 2.085 6.808 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.515 1.328 4.329 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.360 1.617 3.232 1.00 16.06 C ATOM 1133 C LEU A 71 -11.336 2.714 3.581 1.00 18.09 C ATOM 1134 O LEU A 71 -11.891 2.829 4.697 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.155 0.345 2.832 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.248 -0.722 2.282 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.006 -1.921 1.830 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.342 -0.255 1.138 1.00 19.57 C ATOM 0 H LEU A 71 -10.011 1.040 5.172 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.737 1.946 2.401 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.687 -0.041 3.701 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.907 0.604 2.087 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.607 -0.979 3.125 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.311 -2.665 1.441 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.555 -2.343 2.672 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.707 -1.634 1.046 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.722 -1.086 0.802 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.955 0.098 0.309 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.703 0.556 1.488 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.639 3.581 2.598 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.601 4.628 2.632 1.00 25.83 C ATOM 1152 C ARG A 72 -14.047 4.067 2.515 1.00 27.74 C ATOM 1153 O ARG A 72 -14.389 3.114 1.838 1.00 30.65 O ATOM 1154 CB ARG A 72 -12.302 5.540 1.395 1.00 28.49 C ATOM 1155 CG ARG A 72 -12.943 6.871 1.552 1.00 31.79 C ATOM 1156 CD ARG A 72 -12.404 7.908 0.534 1.00 34.05 C ATOM 1157 NE ARG A 72 -13.277 9.163 0.647 1.00 35.08 N ATOM 1158 CZ ARG A 72 -12.961 10.313 0.027 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -12.078 10.353 -1.003 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -13.711 11.377 0.344 1.00 35.02 N ATOM 0 H ARG A 72 -11.162 3.539 1.698 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.535 5.173 3.574 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -11.225 5.662 1.279 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -12.668 5.060 0.487 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -14.021 6.769 1.427 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -12.772 7.237 2.565 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -11.361 8.146 0.745 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -12.440 7.506 -0.478 1.00 34.05 H new ATOM 0 HE ARG A 72 -14.126 9.124 1.211 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -11.633 9.494 -1.327 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -11.859 11.242 -1.453 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -14.469 11.283 1.020 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -13.524 12.281 -0.091 1.00 35.02 H new ATOM 1174 N LEU A 73 -15.022 4.728 3.164 1.00 28.93 N ATOM 1175 CA LEU A 73 -16.458 4.447 3.195 1.00 30.76 C ATOM 1176 C LEU A 73 -17.109 5.199 2.017 1.00 32.18 C ATOM 1177 O LEU A 73 -16.468 5.841 1.255 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.965 4.858 4.577 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.366 4.080 5.780 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.443 4.991 7.034 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.121 2.769 5.973 1.00 29.11 C ATOM 0 H LEU A 73 -14.798 5.546 3.730 1.00 28.93 H new ATOM 0 HA LEU A 73 -16.710 3.395 3.063 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.759 5.919 4.717 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -18.048 4.738 4.595 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.322 3.824 5.601 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.027 4.464 7.893 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.873 5.903 6.857 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.483 5.247 7.235 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.697 2.226 6.818 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -18.173 2.980 6.167 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -17.033 2.163 5.072 1.00 29.11 H new ATOM 1193 N ARG A 74 -18.451 4.971 1.829 1.00 33.82 N ATOM 1194 CA ARG A 74 -19.258 5.639 0.804 1.00 35.33 C ATOM 1195 C ARG A 74 -19.543 7.066 1.168 1.00 36.22 C ATOM 1196 O ARG A 74 -19.280 8.005 0.361 1.00 36.70 O ATOM 1197 CB ARG A 74 -20.670 4.932 0.547 1.00 36.91 C ATOM 1198 CG ARG A 74 -20.449 3.476 0.043 1.00 38.62 C ATOM 1199 CD ARG A 74 -19.806 3.396 -1.333 1.00 39.75 C ATOM 1200 NE ARG A 74 -19.267 2.006 -1.514 1.00 41.13 N ATOM 1201 CZ ARG A 74 -18.779 1.642 -2.681 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -18.399 2.468 -3.595 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -18.617 0.317 -2.880 1.00 41.93 N ATOM 0 H ARG A 74 -18.984 4.313 2.397 1.00 33.82 H new ATOM 0 HA ARG A 74 -18.654 5.577 -0.101 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -21.255 4.923 1.467 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -21.242 5.498 -0.189 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -19.822 2.945 0.759 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -21.409 2.961 0.016 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -20.537 3.625 -2.109 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -19.005 4.130 -1.422 1.00 39.75 H new ATOM 0 HE ARG A 74 -19.279 1.347 -0.736 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -18.468 3.473 -3.435 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -18.029 2.117 -4.478 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -18.869 -0.344 -2.145 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -18.243 -0.024 -3.766 1.00 41.93 H new ATOM 1217 N GLY A 75 -19.933 7.264 2.483 1.00 36.31 N ATOM 1218 CA GLY A 75 -19.846 8.541 3.160 1.00 36.07 C ATOM 1219 C GLY A 75 -18.458 8.876 3.611 1.00 36.16 C ATOM 1220 O GLY A 75 -17.673 7.980 4.001 1.00 36.26 O ATOM 0 H GLY A 75 -20.311 6.519 3.068 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -20.203 9.324 2.491 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -20.510 8.533 4.024 1.00 36.07 H new ATOM 1224 N GLY A 76 -18.084 10.176 3.530 1.00 36.05 N ATOM 1225 CA GLY A 76 -16.764 10.634 3.841 1.00 36.19 C ATOM 1226 C GLY A 76 -15.732 10.454 2.701 1.00 36.20 C ATOM 1227 O GLY A 76 -14.562 9.982 2.917 1.00 0.00 O ATOM 1228 OXT GLY A 76 -16.028 10.888 1.601 1.00 0.00 O ATOM 0 H GLY A 76 -18.718 10.921 3.241 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -16.813 11.690 4.105 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -16.408 10.102 4.723 1.00 36.19 H new TER 1232 GLY A 76