USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 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 7 THR OG1 : rot 180:sc= 0.222 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.0104 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -162:sc= 1.1 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 171:sc= 0.947 USER MOD Single : A 1 MET CE :methyl -169:sc=-0.00601 (180deg=-0.383) USER MOD Single : A 1 MET N :NH3+ 158:sc= 1.24 (180deg=1.11) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 11 LYS NZ :NH3+ -152:sc= 1.19 (180deg=0.806) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0426 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc=-0.00598 K(o=-0.006,f=-0.56) USER MOD Single : A 27 LYS NZ :NH3+ 171:sc= 1.42 (180deg=1.35) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= -0.247 X(o=-0.25,f=-0.72) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.185 X(o=-0.19,f=-0.19) USER MOD Single : A 55 THR OG1 : rot -46:sc= 1.15 USER MOD Single : A 57 SER OG : rot 93:sc= 0.374 USER MOD Single : A 59 TYR OH : rot 130:sc= 0.431 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.0774 K(o=-0.077,f=-2.6!) USER MOD Single : A 63 LYS NZ :NH3+ -160:sc=-0.00935 (180deg=-0.18) USER MOD Single : A 65 SER OG : rot 160:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc=-0.00573 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.063) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.319 3.591 -3.888 1.00 9.67 N ATOM 2 CA MET A 1 -12.223 4.265 -2.573 1.00 10.38 C ATOM 3 C MET A 1 -10.930 5.003 -2.524 1.00 9.62 C ATOM 4 O MET A 1 -9.952 4.656 -3.184 1.00 9.62 O ATOM 5 CB MET A 1 -12.357 3.247 -1.429 1.00 13.77 C ATOM 6 CG MET A 1 -11.447 2.022 -1.541 1.00 16.29 C ATOM 7 SD MET A 1 -11.476 0.837 -0.162 1.00 17.17 S ATOM 8 CE MET A 1 -10.039 -0.038 -0.845 1.00 16.11 C ATOM 0 H1 MET A 1 -12.988 2.798 -3.823 1.00 9.67 H new ATOM 0 H2 MET A 1 -12.654 4.269 -4.602 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.382 3.232 -4.164 1.00 9.67 H new ATOM 0 HA MET A 1 -13.040 4.975 -2.446 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.146 3.753 -0.487 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.392 2.909 -1.384 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.712 1.486 -2.452 1.00 16.29 H new ATOM 0 HG3 MET A 1 -10.422 2.372 -1.664 1.00 16.29 H new ATOM 0 HE1 MET A 1 -9.900 -0.979 -0.313 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.205 -0.240 -1.903 1.00 16.11 H new ATOM 0 HE3 MET A 1 -9.148 0.579 -0.729 1.00 16.11 H new ATOM 20 N GLN A 2 -10.871 6.154 -1.829 1.00 9.27 N ATOM 21 CA GLN A 2 -9.656 6.886 -1.650 1.00 9.07 C ATOM 22 C GLN A 2 -8.795 6.403 -0.534 1.00 8.72 C ATOM 23 O GLN A 2 -9.387 6.110 0.503 1.00 8.22 O ATOM 24 CB GLN A 2 -9.993 8.383 -1.542 1.00 14.46 C ATOM 25 CG GLN A 2 -8.904 9.276 -0.944 1.00 17.01 C ATOM 26 CD GLN A 2 -9.405 10.712 -0.902 1.00 20.10 C ATOM 27 OE1 GLN A 2 -9.854 11.240 0.115 1.00 21.89 O ATOM 28 NE2 GLN A 2 -9.582 11.452 -2.029 1.00 19.49 N ATOM 0 H GLN A 2 -11.682 6.583 -1.384 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.034 6.713 -2.528 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -10.232 8.754 -2.539 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -10.894 8.489 -0.938 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -8.649 8.937 0.060 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -7.995 9.212 -1.542 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -9.245 11.103 -2.926 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -10.051 12.356 -1.977 1.00 19.49 H new ATOM 37 N ILE A 3 -7.478 6.224 -0.741 1.00 5.87 N ATOM 38 CA ILE A 3 -6.587 5.916 0.334 1.00 5.07 C ATOM 39 C ILE A 3 -5.390 6.802 0.275 1.00 4.01 C ATOM 40 O ILE A 3 -5.219 7.529 -0.702 1.00 4.61 O ATOM 41 CB ILE A 3 -6.031 4.533 0.503 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.223 4.008 -0.696 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.178 3.558 0.817 1.00 5.58 C ATOM 44 CD1 ILE A 3 -4.447 2.736 -0.356 1.00 10.83 C ATOM 0 H ILE A 3 -7.030 6.293 -1.655 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.268 6.055 1.174 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.322 4.597 1.328 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -5.899 3.808 -1.528 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.527 4.778 -1.028 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -6.777 2.552 0.940 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -7.675 3.866 1.737 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -7.896 3.564 -0.003 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -3.892 2.403 -1.233 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -3.751 2.941 0.458 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.144 1.956 -0.050 1.00 10.83 H new ATOM 56 N PHE A 4 -4.628 6.895 1.380 1.00 4.55 N ATOM 57 CA PHE A 4 -3.543 7.826 1.367 1.00 4.68 C ATOM 58 C PHE A 4 -2.379 6.961 1.709 1.00 5.30 C ATOM 59 O PHE A 4 -2.615 5.908 2.300 1.00 5.58 O ATOM 60 CB PHE A 4 -3.655 8.826 2.530 1.00 4.83 C ATOM 61 CG PHE A 4 -4.912 9.625 2.492 1.00 7.97 C ATOM 62 CD1 PHE A 4 -5.002 10.772 1.740 1.00 8.34 C ATOM 63 CD2 PHE A 4 -5.852 9.412 3.473 1.00 6.69 C ATOM 64 CE1 PHE A 4 -6.022 11.663 1.977 1.00 10.61 C ATOM 65 CE2 PHE A 4 -6.931 10.243 3.662 1.00 9.10 C ATOM 66 CZ PHE A 4 -6.988 11.398 2.919 1.00 8.90 C ATOM 0 H PHE A 4 -4.751 6.358 2.238 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.495 8.375 0.427 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -3.604 8.284 3.474 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -2.800 9.502 2.504 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -4.275 10.972 0.967 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -5.738 8.556 4.122 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -6.065 12.584 1.415 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -7.708 9.996 4.371 1.00 9.10 H new ATOM 0 HZ PHE A 4 -7.794 12.100 3.076 1.00 8.90 H new ATOM 76 N VAL A 5 -1.144 7.456 1.512 1.00 4.44 N ATOM 77 CA VAL A 5 0.070 6.757 1.800 1.00 3.87 C ATOM 78 C VAL A 5 0.977 7.892 2.127 1.00 4.93 C ATOM 79 O VAL A 5 0.825 8.904 1.445 1.00 6.84 O ATOM 80 CB VAL A 5 0.578 5.827 0.738 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.829 5.021 1.129 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.514 4.817 0.348 1.00 9.13 C ATOM 0 H VAL A 5 -0.985 8.390 1.133 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.045 6.025 2.600 1.00 3.87 H new ATOM 0 HB VAL A 5 0.853 6.482 -0.089 1.00 2.99 H new ATOM 0 HG11 VAL A 5 2.121 4.378 0.299 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.645 5.705 1.362 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.608 4.408 2.003 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.132 4.148 -0.423 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -0.801 4.235 1.224 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.384 5.351 -0.033 1.00 9.13 H new ATOM 92 N LYS A 6 1.908 7.791 3.092 1.00 6.04 N ATOM 93 CA LYS A 6 2.754 8.898 3.416 1.00 6.12 C ATOM 94 C LYS A 6 4.150 8.447 3.155 1.00 6.57 C ATOM 95 O LYS A 6 4.434 7.285 3.441 1.00 5.76 O ATOM 96 CB LYS A 6 2.531 9.155 4.916 1.00 7.45 C ATOM 97 CG LYS A 6 3.185 10.419 5.479 1.00 11.12 C ATOM 98 CD LYS A 6 2.448 11.693 5.064 1.00 14.54 C ATOM 99 CE LYS A 6 1.055 11.790 5.691 1.00 18.84 C ATOM 100 NZ LYS A 6 0.689 13.191 5.994 1.00 20.55 N ATOM 0 H LYS A 6 2.075 6.950 3.644 1.00 6.04 H new ATOM 0 HA LYS A 6 2.554 9.804 2.844 1.00 6.12 H new ATOM 0 HB2 LYS A 6 1.458 9.211 5.100 1.00 7.45 H new ATOM 0 HB3 LYS A 6 2.906 8.296 5.472 1.00 7.45 H new ATOM 0 HG2 LYS A 6 3.212 10.357 6.567 1.00 11.12 H new ATOM 0 HG3 LYS A 6 4.219 10.473 5.137 1.00 11.12 H new ATOM 0 HD2 LYS A 6 3.037 12.562 5.357 1.00 14.54 H new ATOM 0 HD3 LYS A 6 2.358 11.720 3.978 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.319 11.360 5.011 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.026 11.200 6.607 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.096 13.205 6.676 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 1.510 13.684 6.400 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.396 13.670 5.119 1.00 20.55 H new ATOM 114 N THR A 7 4.972 9.335 2.568 1.00 7.41 N ATOM 115 CA THR A 7 6.339 9.009 2.301 1.00 7.48 C ATOM 116 C THR A 7 7.106 9.220 3.561 1.00 8.75 C ATOM 117 O THR A 7 6.559 9.819 4.486 1.00 8.58 O ATOM 118 CB THR A 7 6.983 9.774 1.183 1.00 9.61 C ATOM 119 OG1 THR A 7 7.054 11.168 1.440 1.00 11.78 O ATOM 120 CG2 THR A 7 6.043 9.679 -0.030 1.00 9.17 C ATOM 0 H THR A 7 4.693 10.273 2.280 1.00 7.41 H new ATOM 0 HA THR A 7 6.353 7.973 1.963 1.00 7.48 H new ATOM 0 HB THR A 7 7.982 9.360 1.044 1.00 9.61 H new ATOM 0 HG1 THR A 7 7.483 11.619 0.683 1.00 11.78 H new ATOM 0 HG21 THR A 7 6.475 10.224 -0.869 1.00 9.17 H new ATOM 0 HG22 THR A 7 5.911 8.633 -0.307 1.00 9.17 H new ATOM 0 HG23 THR A 7 5.076 10.112 0.224 1.00 9.17 H new ATOM 128 N LEU A 8 8.360 8.735 3.603 1.00 9.84 N ATOM 129 CA LEU A 8 9.321 8.762 4.661 1.00 14.15 C ATOM 130 C LEU A 8 9.614 10.139 5.151 1.00 17.37 C ATOM 131 O LEU A 8 9.459 10.441 6.333 1.00 17.01 O ATOM 132 CB LEU A 8 10.559 7.974 4.203 1.00 16.63 C ATOM 133 CG LEU A 8 11.725 7.820 5.194 1.00 18.88 C ATOM 134 CD1 LEU A 8 11.523 6.623 6.139 1.00 18.59 C ATOM 135 CD2 LEU A 8 13.036 7.648 4.407 1.00 19.31 C ATOM 0 H LEU A 8 8.745 8.263 2.785 1.00 9.84 H new ATOM 0 HA LEU A 8 8.910 8.273 5.545 1.00 14.15 H new ATOM 0 HB2 LEU A 8 10.231 6.975 3.915 1.00 16.63 H new ATOM 0 HB3 LEU A 8 10.946 8.454 3.304 1.00 16.63 H new ATOM 0 HG LEU A 8 11.768 8.718 5.810 1.00 18.88 H new ATOM 0 HD11 LEU A 8 12.370 6.552 6.822 1.00 18.59 H new ATOM 0 HD12 LEU A 8 10.606 6.762 6.711 1.00 18.59 H new ATOM 0 HD13 LEU A 8 11.450 5.706 5.554 1.00 18.59 H new ATOM 0 HD21 LEU A 8 13.867 7.538 5.104 1.00 19.31 H new ATOM 0 HD22 LEU A 8 12.969 6.760 3.779 1.00 19.31 H new ATOM 0 HD23 LEU A 8 13.202 8.524 3.780 1.00 19.31 H new ATOM 147 N THR A 9 10.012 11.080 4.277 1.00 18.33 N ATOM 148 CA THR A 9 10.258 12.466 4.530 1.00 19.24 C ATOM 149 C THR A 9 9.010 13.146 4.978 1.00 19.48 C ATOM 150 O THR A 9 9.022 13.718 6.067 1.00 23.14 O ATOM 151 CB THR A 9 10.816 13.308 3.421 1.00 18.97 C ATOM 152 OG1 THR A 9 10.097 12.928 2.257 1.00 20.24 O ATOM 153 CG2 THR A 9 12.296 12.936 3.231 1.00 19.70 C ATOM 0 H THR A 9 10.177 10.845 3.298 1.00 18.33 H new ATOM 0 HA THR A 9 11.041 12.406 5.286 1.00 19.24 H new ATOM 0 HB THR A 9 10.732 14.376 3.624 1.00 18.97 H new ATOM 0 HG1 THR A 9 10.417 13.448 1.491 1.00 20.24 H new ATOM 0 HG21 THR A 9 12.722 13.537 2.428 1.00 19.70 H new ATOM 0 HG22 THR A 9 12.841 13.127 4.156 1.00 19.70 H new ATOM 0 HG23 THR A 9 12.376 11.880 2.975 1.00 19.70 H new ATOM 161 N GLY A 10 7.911 13.037 4.209 1.00 19.43 N ATOM 162 CA GLY A 10 6.601 13.448 4.607 1.00 18.74 C ATOM 163 C GLY A 10 5.783 13.951 3.467 1.00 17.62 C ATOM 164 O GLY A 10 5.505 15.149 3.450 1.00 19.74 O ATOM 0 H GLY A 10 7.938 12.645 3.268 1.00 19.43 H new ATOM 0 HA2 GLY A 10 6.088 12.608 5.074 1.00 18.74 H new ATOM 0 HA3 GLY A 10 6.684 14.230 5.362 1.00 18.74 H new ATOM 168 N LYS A 11 5.336 13.093 2.532 1.00 13.56 N ATOM 169 CA LYS A 11 4.495 13.550 1.470 1.00 11.91 C ATOM 170 C LYS A 11 3.248 12.734 1.431 1.00 10.18 C ATOM 171 O LYS A 11 3.310 11.506 1.415 1.00 9.10 O ATOM 172 CB LYS A 11 5.180 13.571 0.094 1.00 13.43 C ATOM 173 CG LYS A 11 4.432 14.292 -1.029 1.00 16.69 C ATOM 174 CD LYS A 11 5.329 14.578 -2.235 1.00 17.92 C ATOM 175 CE LYS A 11 4.569 15.221 -3.397 1.00 20.81 C ATOM 176 NZ LYS A 11 5.545 15.342 -4.503 1.00 21.93 N ATOM 0 H LYS A 11 5.553 12.097 2.511 1.00 13.56 H new ATOM 0 HA LYS A 11 4.254 14.591 1.688 1.00 11.91 H new ATOM 0 HB2 LYS A 11 6.158 14.038 0.207 1.00 13.43 H new ATOM 0 HB3 LYS A 11 5.352 12.541 -0.217 1.00 13.43 H new ATOM 0 HG2 LYS A 11 3.584 13.685 -1.346 1.00 16.69 H new ATOM 0 HG3 LYS A 11 4.028 15.230 -0.649 1.00 16.69 H new ATOM 0 HD2 LYS A 11 6.142 15.236 -1.930 1.00 17.92 H new ATOM 0 HD3 LYS A 11 5.783 13.647 -2.574 1.00 17.92 H new ATOM 0 HE2 LYS A 11 3.717 14.609 -3.693 1.00 20.81 H new ATOM 0 HE3 LYS A 11 4.176 16.198 -3.114 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 5.285 16.146 -5.109 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 6.496 15.497 -4.111 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 5.541 14.468 -5.066 1.00 21.93 H new ATOM 190 N THR A 12 1.998 13.226 1.494 1.00 9.63 N ATOM 191 CA THR A 12 0.804 12.444 1.403 1.00 9.85 C ATOM 192 C THR A 12 0.489 12.105 -0.014 1.00 11.66 C ATOM 193 O THR A 12 0.107 12.957 -0.814 1.00 12.33 O ATOM 194 CB THR A 12 -0.357 13.124 2.066 1.00 10.85 C ATOM 195 OG1 THR A 12 0.015 13.618 3.344 1.00 10.91 O ATOM 196 CG2 THR A 12 -1.594 12.241 2.298 1.00 9.63 C ATOM 0 H THR A 12 1.811 14.221 1.615 1.00 9.63 H new ATOM 0 HA THR A 12 0.985 11.513 1.939 1.00 9.85 H new ATOM 0 HB THR A 12 -0.625 13.911 1.361 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.704 14.181 3.699 1.00 10.91 H new ATOM 0 HG21 THR A 12 -2.374 12.828 2.782 1.00 9.63 H new ATOM 0 HG22 THR A 12 -1.960 11.869 1.341 1.00 9.63 H new ATOM 0 HG23 THR A 12 -1.325 11.399 2.936 1.00 9.63 H new ATOM 204 N ILE A 13 0.714 10.838 -0.406 1.00 10.42 N ATOM 205 CA ILE A 13 0.306 10.327 -1.678 1.00 11.84 C ATOM 206 C ILE A 13 -1.136 9.971 -1.566 1.00 10.55 C ATOM 207 O ILE A 13 -1.548 9.029 -0.890 1.00 11.92 O ATOM 208 CB ILE A 13 1.211 9.238 -2.172 1.00 14.86 C ATOM 209 CG1 ILE A 13 2.647 9.739 -2.402 1.00 14.87 C ATOM 210 CG2 ILE A 13 0.703 8.596 -3.474 1.00 17.08 C ATOM 211 CD1 ILE A 13 3.597 8.558 -2.593 1.00 16.46 C ATOM 0 H ILE A 13 1.192 10.151 0.177 1.00 10.42 H new ATOM 0 HA ILE A 13 0.404 11.078 -2.462 1.00 11.84 H new ATOM 0 HB ILE A 13 1.211 8.487 -1.382 1.00 14.86 H new ATOM 0 HG12 ILE A 13 2.678 10.385 -3.280 1.00 14.87 H new ATOM 0 HG13 ILE A 13 2.970 10.340 -1.552 1.00 14.87 H new ATOM 0 HG21 ILE A 13 1.395 7.814 -3.788 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.283 8.162 -3.305 1.00 17.08 H new ATOM 0 HG23 ILE A 13 0.637 9.356 -4.253 1.00 17.08 H new ATOM 0 HD11 ILE A 13 4.609 8.928 -2.755 1.00 16.46 H new ATOM 0 HD12 ILE A 13 3.578 7.929 -1.703 1.00 16.46 H new ATOM 0 HD13 ILE A 13 3.282 7.974 -3.457 1.00 16.46 H new ATOM 223 N THR A 14 -2.089 10.606 -2.271 1.00 9.39 N ATOM 224 CA THR A 14 -3.466 10.235 -2.365 1.00 9.63 C ATOM 225 C THR A 14 -3.806 9.386 -3.541 1.00 11.20 C ATOM 226 O THR A 14 -3.957 9.775 -4.698 1.00 11.63 O ATOM 227 CB THR A 14 -4.425 11.389 -2.376 1.00 10.38 C ATOM 228 OG1 THR A 14 -4.066 12.343 -1.387 1.00 16.30 O ATOM 229 CG2 THR A 14 -5.851 10.991 -1.963 1.00 11.66 C ATOM 0 H THR A 14 -1.879 11.442 -2.816 1.00 9.39 H new ATOM 0 HA THR A 14 -3.587 9.659 -1.447 1.00 9.63 H new ATOM 0 HB THR A 14 -4.387 11.764 -3.399 1.00 10.38 H new ATOM 0 HG1 THR A 14 -4.700 13.090 -1.408 1.00 16.30 H new ATOM 0 HG21 THR A 14 -6.496 11.869 -1.991 1.00 11.66 H new ATOM 0 HG22 THR A 14 -6.233 10.238 -2.652 1.00 11.66 H new ATOM 0 HG23 THR A 14 -5.837 10.583 -0.952 1.00 11.66 H new ATOM 237 N LEU A 15 -4.016 8.072 -3.341 1.00 8.29 N ATOM 238 CA LEU A 15 -4.361 7.143 -4.371 1.00 9.03 C ATOM 239 C LEU A 15 -5.829 6.892 -4.436 1.00 8.59 C ATOM 240 O LEU A 15 -6.600 7.130 -3.508 1.00 7.79 O ATOM 241 CB LEU A 15 -3.762 5.734 -4.218 1.00 11.08 C ATOM 242 CG LEU A 15 -2.226 5.796 -4.180 1.00 15.79 C ATOM 243 CD1 LEU A 15 -1.647 4.391 -3.945 1.00 15.27 C ATOM 244 CD2 LEU A 15 -1.573 6.346 -5.460 1.00 15.88 C ATOM 0 H LEU A 15 -3.942 7.639 -2.420 1.00 8.29 H new ATOM 0 HA LEU A 15 -3.958 7.637 -5.255 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.135 5.273 -3.304 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.085 5.104 -5.047 1.00 11.08 H new ATOM 0 HG LEU A 15 -1.997 6.485 -3.367 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.559 4.446 -3.920 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.013 4.001 -2.995 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -1.958 3.729 -4.753 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -0.489 6.353 -5.342 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -1.842 5.714 -6.306 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -1.925 7.362 -5.640 1.00 15.88 H new ATOM 256 N GLU A 16 -6.294 6.341 -5.572 1.00 11.04 N ATOM 257 CA GLU A 16 -7.632 5.906 -5.825 1.00 11.50 C ATOM 258 C GLU A 16 -7.473 4.438 -6.023 1.00 10.13 C ATOM 259 O GLU A 16 -6.779 4.067 -6.968 1.00 9.83 O ATOM 260 CB GLU A 16 -8.282 6.603 -7.032 1.00 17.22 C ATOM 261 CG GLU A 16 -9.176 7.774 -6.620 1.00 23.33 C ATOM 262 CD GLU A 16 -10.253 8.310 -7.553 1.00 26.99 C ATOM 263 OE1 GLU A 16 -9.907 8.852 -8.636 1.00 28.90 O ATOM 264 OE2 GLU A 16 -11.433 8.130 -7.148 1.00 28.86 O ATOM 0 H GLU A 16 -5.685 6.189 -6.376 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.313 6.156 -5.012 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -7.502 6.964 -7.703 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -8.873 5.878 -7.591 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -9.672 7.485 -5.694 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -8.517 8.609 -6.381 1.00 23.33 H new ATOM 271 N VAL A 17 -8.080 3.544 -5.222 1.00 8.99 N ATOM 272 CA VAL A 17 -8.055 2.135 -5.463 1.00 8.85 C ATOM 273 C VAL A 17 -9.414 1.525 -5.449 1.00 8.04 C ATOM 274 O VAL A 17 -10.326 2.052 -4.814 1.00 8.99 O ATOM 275 CB VAL A 17 -7.041 1.547 -4.527 1.00 9.78 C ATOM 276 CG1 VAL A 17 -5.604 2.014 -4.813 1.00 12.05 C ATOM 277 CG2 VAL A 17 -7.400 2.012 -3.105 1.00 10.54 C ATOM 0 H VAL A 17 -8.601 3.808 -4.386 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.734 1.902 -6.478 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.068 0.464 -4.651 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -4.922 1.551 -4.100 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.322 1.724 -5.825 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.548 3.098 -4.717 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -6.681 1.602 -2.396 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -7.373 3.101 -3.061 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -8.401 1.663 -2.850 1.00 10.54 H new ATOM 287 N GLU A 18 -9.502 0.283 -5.960 1.00 7.29 N ATOM 288 CA GLU A 18 -10.671 -0.489 -5.674 1.00 7.08 C ATOM 289 C GLU A 18 -10.252 -1.490 -4.653 1.00 6.45 C ATOM 290 O GLU A 18 -9.062 -1.760 -4.497 1.00 5.28 O ATOM 291 CB GLU A 18 -11.130 -1.191 -6.962 1.00 10.28 C ATOM 292 CG GLU A 18 -11.605 -0.180 -8.007 1.00 12.65 C ATOM 293 CD GLU A 18 -12.741 0.721 -7.542 1.00 14.15 C ATOM 294 OE1 GLU A 18 -13.717 0.240 -6.907 1.00 18.17 O ATOM 295 OE2 GLU A 18 -12.763 1.925 -7.912 1.00 14.33 O ATOM 0 H GLU A 18 -8.800 -0.170 -6.544 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.498 0.120 -5.309 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -10.309 -1.780 -7.370 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -11.938 -1.886 -6.732 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -10.761 0.443 -8.301 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -11.928 -0.720 -8.897 1.00 12.65 H new ATOM 302 N PRO A 19 -11.110 -2.125 -3.911 1.00 7.24 N ATOM 303 CA PRO A 19 -10.751 -2.926 -2.778 1.00 7.07 C ATOM 304 C PRO A 19 -10.307 -4.269 -3.245 1.00 6.65 C ATOM 305 O PRO A 19 -9.834 -5.046 -2.417 1.00 6.37 O ATOM 306 CB PRO A 19 -11.974 -2.935 -1.864 1.00 7.61 C ATOM 307 CG PRO A 19 -13.095 -2.954 -2.915 1.00 8.16 C ATOM 308 CD PRO A 19 -12.557 -2.074 -4.055 1.00 7.49 C ATOM 0 HA PRO A 19 -9.906 -2.535 -2.211 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -12.000 -3.808 -1.212 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -12.020 -2.056 -1.222 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -13.302 -3.968 -3.258 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -14.027 -2.557 -2.511 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -12.871 -2.451 -5.028 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -12.927 -1.052 -3.974 1.00 7.49 H new ATOM 316 N SER A 20 -10.379 -4.675 -4.525 1.00 6.80 N ATOM 317 CA SER A 20 -9.813 -5.805 -5.195 1.00 6.28 C ATOM 318 C SER A 20 -8.446 -5.551 -5.731 1.00 8.45 C ATOM 319 O SER A 20 -7.820 -6.417 -6.340 1.00 7.26 O ATOM 320 CB SER A 20 -10.740 -6.293 -6.321 1.00 8.57 C ATOM 321 OG SER A 20 -11.074 -5.183 -7.140 1.00 11.13 O ATOM 0 H SER A 20 -10.920 -4.119 -5.187 1.00 6.80 H new ATOM 0 HA SER A 20 -9.715 -6.584 -4.439 1.00 6.28 H new ATOM 0 HB2 SER A 20 -10.246 -7.065 -6.911 1.00 8.57 H new ATOM 0 HB3 SER A 20 -11.642 -6.740 -5.903 1.00 8.57 H new ATOM 0 HG SER A 20 -11.664 -5.477 -7.865 1.00 11.13 H new ATOM 327 N ASP A 21 -7.825 -4.376 -5.521 1.00 7.50 N ATOM 328 CA ASP A 21 -6.523 -4.126 -6.057 1.00 7.70 C ATOM 329 C ASP A 21 -5.482 -4.615 -5.110 1.00 7.08 C ATOM 330 O ASP A 21 -5.774 -4.633 -3.915 1.00 8.11 O ATOM 331 CB ASP A 21 -6.222 -2.636 -6.287 1.00 11.00 C ATOM 332 CG ASP A 21 -6.927 -1.983 -7.467 1.00 15.32 C ATOM 333 OD1 ASP A 21 -7.159 -2.701 -8.475 1.00 14.36 O ATOM 334 OD2 ASP A 21 -7.291 -0.788 -7.299 1.00 18.03 O ATOM 0 H ASP A 21 -8.221 -3.604 -4.984 1.00 7.50 H new ATOM 0 HA ASP A 21 -6.505 -4.645 -7.015 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -6.489 -2.089 -5.383 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -5.147 -2.521 -6.424 1.00 11.00 H new ATOM 339 N THR A 22 -4.259 -5.013 -5.503 1.00 5.37 N ATOM 340 CA THR A 22 -3.325 -5.728 -4.690 1.00 6.01 C ATOM 341 C THR A 22 -2.370 -4.790 -4.036 1.00 8.01 C ATOM 342 O THR A 22 -2.133 -3.682 -4.514 1.00 8.11 O ATOM 343 CB THR A 22 -2.578 -6.816 -5.403 1.00 8.92 C ATOM 344 OG1 THR A 22 -2.190 -6.524 -6.737 1.00 10.22 O ATOM 345 CG2 THR A 22 -3.475 -8.059 -5.521 1.00 9.65 C ATOM 0 H THR A 22 -3.903 -4.825 -6.440 1.00 5.37 H new ATOM 0 HA THR A 22 -3.930 -6.232 -3.936 1.00 6.01 H new ATOM 0 HB THR A 22 -1.679 -6.952 -4.801 1.00 8.92 H new ATOM 0 HG1 THR A 22 -1.710 -7.291 -7.113 1.00 10.22 H new ATOM 0 HG21 THR A 22 -2.934 -8.851 -6.039 1.00 9.65 H new ATOM 0 HG22 THR A 22 -3.754 -8.402 -4.525 1.00 9.65 H new ATOM 0 HG23 THR A 22 -4.374 -7.807 -6.083 1.00 9.65 H new ATOM 353 N ILE A 23 -1.600 -5.147 -2.993 1.00 8.32 N ATOM 354 CA ILE A 23 -0.651 -4.355 -2.274 1.00 9.92 C ATOM 355 C ILE A 23 0.521 -4.079 -3.152 1.00 10.01 C ATOM 356 O ILE A 23 1.057 -2.974 -3.210 1.00 8.71 O ATOM 357 CB ILE A 23 -0.208 -4.957 -0.974 1.00 10.78 C ATOM 358 CG1 ILE A 23 -1.389 -5.086 0.004 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.791 -3.973 -0.343 1.00 10.90 C ATOM 360 CD1 ILE A 23 -2.394 -3.935 -0.017 1.00 12.30 C ATOM 0 H ILE A 23 -1.650 -6.093 -2.615 1.00 8.32 H new ATOM 0 HA ILE A 23 -1.155 -3.427 -2.003 1.00 9.92 H new ATOM 0 HB ILE A 23 0.218 -5.943 -1.158 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -1.920 -6.012 -0.216 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -0.992 -5.179 1.015 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.142 -4.371 0.609 1.00 10.90 H new ATOM 0 HG22 ILE A 23 1.639 -3.836 -1.014 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.301 -3.014 -0.177 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -3.184 -4.128 0.709 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -1.887 -3.004 0.237 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -2.830 -3.850 -1.013 1.00 12.30 H new ATOM 372 N GLU A 24 0.884 -5.049 -4.010 1.00 9.54 N ATOM 373 CA GLU A 24 1.815 -4.857 -5.078 1.00 11.81 C ATOM 374 C GLU A 24 1.546 -3.787 -6.079 1.00 11.14 C ATOM 375 O GLU A 24 2.404 -2.963 -6.392 1.00 10.62 O ATOM 376 CB GLU A 24 1.856 -6.215 -5.798 1.00 19.24 C ATOM 377 CG GLU A 24 2.946 -6.363 -6.861 1.00 27.76 C ATOM 378 CD GLU A 24 2.920 -7.642 -7.685 1.00 32.92 C ATOM 379 OE1 GLU A 24 1.917 -7.762 -8.437 1.00 34.80 O ATOM 380 OE2 GLU A 24 3.891 -8.445 -7.643 1.00 36.51 O ATOM 0 H GLU A 24 0.517 -5.999 -3.958 1.00 9.54 H new ATOM 0 HA GLU A 24 2.744 -4.512 -4.624 1.00 11.81 H new ATOM 0 HB2 GLU A 24 1.991 -6.998 -5.052 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.888 -6.387 -6.269 1.00 19.24 H new ATOM 0 HG2 GLU A 24 2.875 -5.516 -7.543 1.00 27.76 H new ATOM 0 HG3 GLU A 24 3.916 -6.294 -6.368 1.00 27.76 H new ATOM 387 N ASN A 25 0.283 -3.665 -6.523 1.00 9.43 N ATOM 388 CA ASN A 25 -0.225 -2.665 -7.410 1.00 10.96 C ATOM 389 C ASN A 25 -0.290 -1.345 -6.722 1.00 9.68 C ATOM 390 O ASN A 25 -0.101 -0.282 -7.312 1.00 9.33 O ATOM 391 CB ASN A 25 -1.519 -3.074 -8.134 1.00 16.78 C ATOM 392 CG ASN A 25 -2.053 -2.056 -9.130 1.00 22.31 C ATOM 393 OD1 ASN A 25 -2.776 -1.161 -8.696 1.00 25.66 O ATOM 394 ND2 ASN A 25 -1.810 -2.204 -10.460 1.00 24.70 N ATOM 0 H ASN A 25 -0.443 -4.322 -6.237 1.00 9.43 H new ATOM 0 HA ASN A 25 0.485 -2.559 -8.230 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -1.342 -4.013 -8.658 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -2.289 -3.266 -7.387 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -2.233 -1.562 -11.130 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -1.205 -2.957 -10.787 1.00 24.70 H new ATOM 401 N VAL A 26 -0.546 -1.321 -5.402 1.00 6.52 N ATOM 402 CA VAL A 26 -0.336 -0.165 -4.588 1.00 5.53 C ATOM 403 C VAL A 26 1.044 0.370 -4.762 1.00 4.42 C ATOM 404 O VAL A 26 1.205 1.499 -5.223 1.00 3.40 O ATOM 405 CB VAL A 26 -0.786 -0.189 -3.157 1.00 3.86 C ATOM 406 CG1 VAL A 26 -0.545 1.187 -2.515 1.00 7.25 C ATOM 407 CG2 VAL A 26 -2.291 -0.503 -3.204 1.00 8.12 C ATOM 0 H VAL A 26 -0.908 -2.125 -4.888 1.00 6.52 H new ATOM 0 HA VAL A 26 -1.062 0.540 -4.993 1.00 5.53 H new ATOM 0 HB VAL A 26 -0.242 -0.926 -2.566 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -0.873 1.166 -1.476 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.518 1.426 -2.555 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -1.109 1.946 -3.058 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -2.688 -0.536 -2.189 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -2.807 0.272 -3.770 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -2.446 -1.468 -3.686 1.00 8.12 H new ATOM 417 N LYS A 27 2.109 -0.388 -4.447 1.00 2.64 N ATOM 418 CA LYS A 27 3.489 -0.042 -4.596 1.00 4.14 C ATOM 419 C LYS A 27 3.865 0.424 -5.961 1.00 5.58 C ATOM 420 O LYS A 27 4.609 1.388 -6.129 1.00 4.11 O ATOM 421 CB LYS A 27 4.506 -1.151 -4.282 1.00 3.97 C ATOM 422 CG LYS A 27 4.225 -1.812 -2.931 1.00 7.45 C ATOM 423 CD LYS A 27 5.390 -2.691 -2.473 1.00 9.02 C ATOM 424 CE LYS A 27 5.582 -3.879 -3.417 1.00 12.90 C ATOM 425 NZ LYS A 27 6.482 -4.921 -2.875 1.00 15.47 N ATOM 0 H LYS A 27 1.993 -1.322 -4.055 1.00 2.64 H new ATOM 0 HA LYS A 27 3.551 0.754 -3.853 1.00 4.14 H new ATOM 0 HB2 LYS A 27 4.477 -1.905 -5.069 1.00 3.97 H new ATOM 0 HB3 LYS A 27 5.512 -0.732 -4.280 1.00 3.97 H new ATOM 0 HG2 LYS A 27 4.035 -1.042 -2.183 1.00 7.45 H new ATOM 0 HG3 LYS A 27 3.321 -2.416 -3.004 1.00 7.45 H new ATOM 0 HD2 LYS A 27 6.305 -2.099 -2.436 1.00 9.02 H new ATOM 0 HD3 LYS A 27 5.203 -3.052 -1.462 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.610 -4.324 -3.631 1.00 12.90 H new ATOM 0 HE3 LYS A 27 5.984 -3.520 -4.364 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 6.450 -5.760 -3.488 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 7.455 -4.555 -2.839 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 6.174 -5.181 -1.916 1.00 15.47 H new ATOM 439 N ALA A 28 3.275 -0.122 -7.040 1.00 6.61 N ATOM 440 CA ALA A 28 3.553 0.194 -8.407 1.00 7.74 C ATOM 441 C ALA A 28 3.020 1.549 -8.722 1.00 9.17 C ATOM 442 O ALA A 28 3.630 2.293 -9.488 1.00 11.45 O ATOM 443 CB ALA A 28 2.985 -0.762 -9.469 1.00 7.68 C ATOM 0 H ALA A 28 2.552 -0.836 -6.949 1.00 6.61 H new ATOM 0 HA ALA A 28 4.638 0.115 -8.470 1.00 7.74 H new ATOM 0 HB1 ALA A 28 3.266 -0.411 -10.462 1.00 7.68 H new ATOM 0 HB2 ALA A 28 3.387 -1.763 -9.310 1.00 7.68 H new ATOM 0 HB3 ALA A 28 1.898 -0.791 -9.389 1.00 7.68 H new ATOM 449 N LYS A 29 1.873 1.940 -8.139 1.00 8.96 N ATOM 450 CA LYS A 29 1.384 3.279 -8.251 1.00 7.90 C ATOM 451 C LYS A 29 2.306 4.286 -7.652 1.00 6.92 C ATOM 452 O LYS A 29 2.595 5.280 -8.315 1.00 6.87 O ATOM 453 CB LYS A 29 0.035 3.511 -7.551 1.00 10.28 C ATOM 454 CG LYS A 29 -1.089 2.711 -8.211 1.00 14.94 C ATOM 455 CD LYS A 29 -1.457 2.988 -9.670 1.00 19.69 C ATOM 456 CE LYS A 29 -2.480 1.929 -10.086 1.00 22.63 C ATOM 457 NZ LYS A 29 -2.879 2.114 -11.499 1.00 24.98 N ATOM 0 H LYS A 29 1.279 1.322 -7.585 1.00 8.96 H new ATOM 0 HA LYS A 29 1.288 3.406 -9.329 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.116 3.227 -6.502 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.210 4.573 -7.576 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -0.826 1.656 -8.136 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -1.989 2.859 -7.614 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -1.874 3.989 -9.778 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -0.573 2.940 -10.306 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -2.057 0.934 -9.950 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -3.358 1.992 -9.444 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -3.573 1.386 -11.762 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -3.303 3.056 -11.620 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -2.042 2.030 -12.110 1.00 24.98 H new ATOM 471 N ILE A 30 2.842 3.900 -6.480 1.00 4.57 N ATOM 472 CA ILE A 30 3.758 4.739 -5.773 1.00 5.58 C ATOM 473 C ILE A 30 5.035 5.001 -6.496 1.00 7.26 C ATOM 474 O ILE A 30 5.549 6.118 -6.464 1.00 9.46 O ATOM 475 CB ILE A 30 3.972 4.259 -4.368 1.00 5.36 C ATOM 476 CG1 ILE A 30 2.634 4.017 -3.648 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.890 5.164 -3.529 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.561 3.428 -2.240 1.00 2.00 C ATOM 0 H ILE A 30 2.642 3.010 -6.024 1.00 4.57 H new ATOM 0 HA ILE A 30 3.279 5.716 -5.715 1.00 5.58 H new ATOM 0 HB ILE A 30 4.497 3.309 -4.465 1.00 5.36 H new ATOM 0 HG12 ILE A 30 2.119 4.977 -3.613 1.00 2.94 H new ATOM 0 HG13 ILE A 30 2.046 3.363 -4.292 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.994 4.748 -2.527 1.00 2.78 H new ATOM 0 HG22 ILE A 30 5.871 5.224 -4.000 1.00 2.78 H new ATOM 0 HG23 ILE A 30 4.457 6.162 -3.464 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.518 3.346 -1.933 1.00 2.00 H new ATOM 0 HD12 ILE A 30 3.019 2.439 -2.235 1.00 2.00 H new ATOM 0 HD13 ILE A 30 3.094 4.078 -1.546 1.00 2.00 H new ATOM 490 N GLN A 31 5.566 4.008 -7.232 1.00 7.06 N ATOM 491 CA GLN A 31 6.605 4.008 -8.215 1.00 8.67 C ATOM 492 C GLN A 31 6.479 4.952 -9.360 1.00 10.90 C ATOM 493 O GLN A 31 7.455 5.549 -9.813 1.00 9.63 O ATOM 494 CB GLN A 31 6.709 2.593 -8.809 1.00 9.12 C ATOM 495 CG GLN A 31 7.904 2.411 -9.746 1.00 10.76 C ATOM 496 CD GLN A 31 7.690 1.141 -10.557 1.00 13.78 C ATOM 497 OE1 GLN A 31 7.017 0.199 -10.141 1.00 14.48 O ATOM 498 NE2 GLN A 31 8.432 1.016 -11.689 1.00 14.76 N ATOM 0 H GLN A 31 5.205 3.061 -7.114 1.00 7.06 H new ATOM 0 HA GLN A 31 7.482 4.346 -7.663 1.00 8.67 H new ATOM 0 HB2 GLN A 31 6.782 1.871 -7.996 1.00 9.12 H new ATOM 0 HB3 GLN A 31 5.792 2.368 -9.354 1.00 9.12 H new ATOM 0 HG2 GLN A 31 8.001 3.272 -10.408 1.00 10.76 H new ATOM 0 HG3 GLN A 31 8.829 2.344 -9.173 1.00 10.76 H new ATOM 0 HE21 GLN A 31 8.986 1.804 -12.025 1.00 14.76 H new ATOM 0 HE22 GLN A 31 8.434 0.135 -12.202 1.00 14.76 H new ATOM 507 N ASP A 32 5.225 5.199 -9.778 1.00 10.93 N ATOM 508 CA ASP A 32 4.886 6.103 -10.833 1.00 14.01 C ATOM 509 C ASP A 32 4.914 7.494 -10.302 1.00 14.04 C ATOM 510 O ASP A 32 5.496 8.430 -10.849 1.00 13.39 O ATOM 511 CB ASP A 32 3.608 5.674 -11.573 1.00 18.01 C ATOM 512 CG ASP A 32 3.403 6.440 -12.872 1.00 24.33 C ATOM 513 OD1 ASP A 32 4.335 6.543 -13.714 1.00 25.17 O ATOM 514 OD2 ASP A 32 2.263 6.919 -13.114 1.00 26.29 O ATOM 0 H ASP A 32 4.410 4.748 -9.362 1.00 10.93 H new ATOM 0 HA ASP A 32 5.632 6.073 -11.628 1.00 14.01 H new ATOM 0 HB2 ASP A 32 3.657 4.607 -11.788 1.00 18.01 H new ATOM 0 HB3 ASP A 32 2.746 5.829 -10.924 1.00 18.01 H new ATOM 519 N LYS A 33 4.198 7.688 -9.180 1.00 14.22 N ATOM 520 CA LYS A 33 4.039 8.960 -8.547 1.00 14.00 C ATOM 521 C LYS A 33 5.311 9.642 -8.176 1.00 12.37 C ATOM 522 O LYS A 33 5.717 10.680 -8.695 1.00 12.17 O ATOM 523 CB LYS A 33 3.095 8.919 -7.333 1.00 18.62 C ATOM 524 CG LYS A 33 1.613 8.823 -7.704 1.00 24.00 C ATOM 525 CD LYS A 33 1.052 10.081 -8.370 1.00 27.61 C ATOM 526 CE LYS A 33 -0.446 10.057 -8.681 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.944 11.245 -9.410 1.00 30.06 N ATOM 0 H LYS A 33 3.713 6.932 -8.697 1.00 14.22 H new ATOM 0 HA LYS A 33 3.578 9.563 -9.329 1.00 14.00 H new ATOM 0 HB2 LYS A 33 3.359 8.066 -6.708 1.00 18.62 H new ATOM 0 HB3 LYS A 33 3.252 9.815 -6.732 1.00 18.62 H new ATOM 0 HG2 LYS A 33 1.472 7.976 -8.375 1.00 24.00 H new ATOM 0 HG3 LYS A 33 1.037 8.615 -6.803 1.00 24.00 H new ATOM 0 HD2 LYS A 33 1.256 10.934 -7.723 1.00 27.61 H new ATOM 0 HD3 LYS A 33 1.595 10.250 -9.300 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.667 9.167 -9.270 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.996 9.965 -7.745 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -1.965 11.146 -9.579 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.768 12.099 -8.843 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.449 11.326 -10.321 1.00 30.06 H new ATOM 541 N GLU A 34 6.106 9.043 -7.271 1.00 10.11 N ATOM 542 CA GLU A 34 7.284 9.600 -6.681 1.00 10.07 C ATOM 543 C GLU A 34 8.552 8.945 -7.109 1.00 9.32 C ATOM 544 O GLU A 34 9.619 9.463 -6.783 1.00 11.61 O ATOM 545 CB GLU A 34 7.133 9.670 -5.152 1.00 14.77 C ATOM 546 CG GLU A 34 6.173 10.703 -4.558 1.00 18.75 C ATOM 547 CD GLU A 34 6.627 12.152 -4.667 1.00 22.28 C ATOM 548 OE1 GLU A 34 7.662 12.599 -4.104 1.00 25.19 O ATOM 549 OE2 GLU A 34 5.905 12.907 -5.372 1.00 21.95 O ATOM 0 H GLU A 34 5.911 8.102 -6.928 1.00 10.11 H new ATOM 0 HA GLU A 34 7.376 10.617 -7.063 1.00 10.07 H new ATOM 0 HB2 GLU A 34 6.817 8.686 -4.805 1.00 14.77 H new ATOM 0 HB3 GLU A 34 8.121 9.855 -4.730 1.00 14.77 H new ATOM 0 HG2 GLU A 34 5.207 10.604 -5.053 1.00 18.75 H new ATOM 0 HG3 GLU A 34 6.017 10.467 -3.505 1.00 18.75 H new ATOM 556 N GLY A 35 8.475 7.766 -7.752 1.00 7.22 N ATOM 557 CA GLY A 35 9.689 7.059 -8.021 1.00 6.29 C ATOM 558 C GLY A 35 10.416 6.396 -6.902 1.00 6.93 C ATOM 559 O GLY A 35 11.643 6.397 -6.820 1.00 7.41 O ATOM 0 H GLY A 35 7.616 7.318 -8.073 1.00 7.22 H new ATOM 0 HA2 GLY A 35 9.463 6.293 -8.763 1.00 6.29 H new ATOM 0 HA3 GLY A 35 10.379 7.761 -8.488 1.00 6.29 H new ATOM 563 N ILE A 36 9.627 5.718 -6.050 1.00 5.86 N ATOM 564 CA ILE A 36 10.153 4.843 -5.048 1.00 6.07 C ATOM 565 C ILE A 36 10.115 3.476 -5.639 1.00 6.36 C ATOM 566 O ILE A 36 8.989 3.036 -5.867 1.00 6.18 O ATOM 567 CB ILE A 36 9.382 5.038 -3.777 1.00 7.47 C ATOM 568 CG1 ILE A 36 9.230 6.525 -3.415 1.00 8.52 C ATOM 569 CG2 ILE A 36 10.141 4.334 -2.640 1.00 7.36 C ATOM 570 CD1 ILE A 36 10.517 7.344 -3.507 1.00 9.49 C ATOM 0 H ILE A 36 8.609 5.778 -6.056 1.00 5.86 H new ATOM 0 HA ILE A 36 11.186 5.043 -4.764 1.00 6.07 H new ATOM 0 HB ILE A 36 8.384 4.622 -3.916 1.00 7.47 H new ATOM 0 HG12 ILE A 36 8.485 6.970 -4.075 1.00 8.52 H new ATOM 0 HG13 ILE A 36 8.841 6.599 -2.399 1.00 8.52 H new ATOM 0 HG21 ILE A 36 9.597 4.463 -1.704 1.00 7.36 H new ATOM 0 HG22 ILE A 36 10.229 3.271 -2.865 1.00 7.36 H new ATOM 0 HG23 ILE A 36 11.136 4.768 -2.544 1.00 7.36 H new ATOM 0 HD11 ILE A 36 10.310 8.379 -3.234 1.00 9.49 H new ATOM 0 HD12 ILE A 36 11.261 6.931 -2.826 1.00 9.49 H new ATOM 0 HD13 ILE A 36 10.899 7.308 -4.527 1.00 9.49 H new ATOM 582 N PRO A 37 11.133 2.714 -5.910 1.00 8.65 N ATOM 583 CA PRO A 37 10.917 1.435 -6.524 1.00 9.18 C ATOM 584 C PRO A 37 10.193 0.469 -5.650 1.00 9.85 C ATOM 585 O PRO A 37 10.409 0.556 -4.442 1.00 8.51 O ATOM 586 CB PRO A 37 12.342 0.986 -6.840 1.00 11.42 C ATOM 587 CG PRO A 37 13.117 2.294 -7.069 1.00 9.27 C ATOM 588 CD PRO A 37 12.540 3.083 -5.883 1.00 8.33 C ATOM 0 HA PRO A 37 10.269 1.490 -7.399 1.00 9.18 H new ATOM 0 HB2 PRO A 37 12.768 0.411 -6.018 1.00 11.42 H new ATOM 0 HB3 PRO A 37 12.370 0.348 -7.723 1.00 11.42 H new ATOM 0 HG2 PRO A 37 14.198 2.166 -7.011 1.00 9.27 H new ATOM 0 HG3 PRO A 37 12.902 2.754 -8.033 1.00 9.27 H new ATOM 0 HD2 PRO A 37 13.014 2.804 -4.942 1.00 8.33 H new ATOM 0 HD3 PRO A 37 12.680 4.157 -6.004 1.00 8.33 H new ATOM 596 N PRO A 38 9.476 -0.464 -6.203 1.00 8.71 N ATOM 597 CA PRO A 38 8.523 -1.252 -5.477 1.00 9.08 C ATOM 598 C PRO A 38 9.156 -2.346 -4.687 1.00 9.28 C ATOM 599 O PRO A 38 8.444 -3.125 -4.054 1.00 6.50 O ATOM 600 CB PRO A 38 7.529 -1.784 -6.506 1.00 10.31 C ATOM 601 CG PRO A 38 8.493 -2.001 -7.684 1.00 10.81 C ATOM 602 CD PRO A 38 9.378 -0.746 -7.627 1.00 12.00 C ATOM 0 HA PRO A 38 8.019 -0.639 -4.729 1.00 9.08 H new ATOM 0 HB2 PRO A 38 7.043 -2.705 -6.185 1.00 10.31 H new ATOM 0 HB3 PRO A 38 6.738 -1.070 -6.735 1.00 10.31 H new ATOM 0 HG2 PRO A 38 9.076 -2.914 -7.568 1.00 10.81 H new ATOM 0 HG3 PRO A 38 7.962 -2.080 -8.633 1.00 10.81 H new ATOM 0 HD2 PRO A 38 10.358 -0.926 -8.069 1.00 12.00 H new ATOM 0 HD3 PRO A 38 8.931 0.086 -8.171 1.00 12.00 H new ATOM 610 N ASP A 39 10.493 -2.473 -4.743 1.00 11.20 N ATOM 611 CA ASP A 39 11.251 -3.533 -4.153 1.00 14.96 C ATOM 612 C ASP A 39 11.644 -3.141 -2.770 1.00 13.99 C ATOM 613 O ASP A 39 11.366 -3.733 -1.729 1.00 13.75 O ATOM 614 CB ASP A 39 12.371 -4.016 -5.090 1.00 24.16 C ATOM 615 CG ASP A 39 13.254 -2.968 -5.754 1.00 31.06 C ATOM 616 OD1 ASP A 39 12.751 -2.205 -6.621 1.00 35.55 O ATOM 617 OD2 ASP A 39 14.483 -2.997 -5.477 1.00 34.22 O ATOM 0 H ASP A 39 11.080 -1.795 -5.229 1.00 11.20 H new ATOM 0 HA ASP A 39 10.648 -4.433 -4.031 1.00 14.96 H new ATOM 0 HB2 ASP A 39 13.017 -4.684 -4.520 1.00 24.16 H new ATOM 0 HB3 ASP A 39 11.912 -4.613 -5.878 1.00 24.16 H new ATOM 622 N GLN A 40 12.300 -1.967 -2.726 1.00 11.60 N ATOM 623 CA GLN A 40 12.854 -1.489 -1.497 1.00 10.76 C ATOM 624 C GLN A 40 11.943 -0.747 -0.581 1.00 8.01 C ATOM 625 O GLN A 40 12.195 -0.506 0.599 1.00 8.96 O ATOM 626 CB GLN A 40 14.155 -0.699 -1.714 1.00 11.14 C ATOM 627 CG GLN A 40 13.868 0.587 -2.493 1.00 14.85 C ATOM 628 CD GLN A 40 15.236 1.198 -2.759 1.00 16.11 C ATOM 629 OE1 GLN A 40 16.029 0.914 -3.655 1.00 20.52 O ATOM 630 NE2 GLN A 40 15.523 2.212 -1.899 1.00 18.16 N ATOM 0 H GLN A 40 12.446 -1.356 -3.530 1.00 11.60 H new ATOM 0 HA GLN A 40 13.063 -2.419 -0.968 1.00 10.76 H new ATOM 0 HB2 GLN A 40 14.607 -0.457 -0.752 1.00 11.14 H new ATOM 0 HB3 GLN A 40 14.874 -1.311 -2.259 1.00 11.14 H new ATOM 0 HG2 GLN A 40 13.342 0.376 -3.424 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.238 1.265 -1.918 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.868 2.450 -1.155 1.00 18.16 H new ATOM 0 HE22 GLN A 40 16.394 2.734 -1.998 1.00 18.16 H new ATOM 639 N GLN A 41 10.722 -0.425 -1.043 1.00 6.52 N ATOM 640 CA GLN A 41 9.733 0.124 -0.167 1.00 3.87 C ATOM 641 C GLN A 41 8.947 -0.974 0.463 1.00 4.79 C ATOM 642 O GLN A 41 8.864 -2.064 -0.102 1.00 6.34 O ATOM 643 CB GLN A 41 8.712 1.026 -0.880 1.00 4.20 C ATOM 644 CG GLN A 41 7.628 0.443 -1.789 1.00 3.20 C ATOM 645 CD GLN A 41 6.629 1.447 -2.347 1.00 4.89 C ATOM 646 OE1 GLN A 41 5.581 1.775 -1.792 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.950 1.989 -3.551 1.00 7.13 N ATOM 0 H GLN A 41 10.421 -0.542 -2.011 1.00 6.52 H new ATOM 0 HA GLN A 41 10.289 0.717 0.559 1.00 3.87 H new ATOM 0 HB2 GLN A 41 8.202 1.600 -0.106 1.00 4.20 H new ATOM 0 HB3 GLN A 41 9.281 1.736 -1.480 1.00 4.20 H new ATOM 0 HG2 GLN A 41 8.112 -0.063 -2.624 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.080 -0.316 -1.231 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.817 1.721 -4.016 1.00 7.13 H new ATOM 0 HE22 GLN A 41 6.324 2.664 -3.990 1.00 7.13 H new ATOM 656 N ARG A 42 8.298 -0.766 1.622 1.00 5.73 N ATOM 657 CA ARG A 42 7.361 -1.747 2.074 1.00 6.97 C ATOM 658 C ARG A 42 6.231 -1.025 2.723 1.00 7.15 C ATOM 659 O ARG A 42 6.416 0.013 3.358 1.00 7.33 O ATOM 660 CB ARG A 42 7.946 -2.736 3.096 1.00 13.23 C ATOM 661 CG ARG A 42 7.164 -4.017 3.397 1.00 21.27 C ATOM 662 CD ARG A 42 7.813 -4.853 4.501 1.00 26.14 C ATOM 663 NE ARG A 42 7.402 -6.279 4.370 1.00 32.26 N ATOM 664 CZ ARG A 42 8.185 -7.324 4.769 1.00 34.32 C ATOM 665 NH1 ARG A 42 9.321 -7.088 5.488 1.00 35.30 N ATOM 666 NH2 ARG A 42 7.832 -8.624 4.551 1.00 36.39 N ATOM 0 H ARG A 42 8.414 0.048 2.226 1.00 5.73 H new ATOM 0 HA ARG A 42 7.054 -2.331 1.206 1.00 6.97 H new ATOM 0 HB2 ARG A 42 8.937 -3.026 2.748 1.00 13.23 H new ATOM 0 HB3 ARG A 42 8.082 -2.201 4.036 1.00 13.23 H new ATOM 0 HG2 ARG A 42 6.147 -3.757 3.692 1.00 21.27 H new ATOM 0 HG3 ARG A 42 7.089 -4.615 2.489 1.00 21.27 H new ATOM 0 HD2 ARG A 42 8.898 -4.772 4.439 1.00 26.14 H new ATOM 0 HD3 ARG A 42 7.520 -4.470 5.478 1.00 26.14 H new ATOM 0 HE ARG A 42 6.490 -6.485 3.962 1.00 32.26 H new ATOM 0 HH11 ARG A 42 9.584 -6.132 5.727 1.00 35.30 H new ATOM 0 HH12 ARG A 42 9.907 -7.868 5.787 1.00 35.30 H new ATOM 0 HH21 ARG A 42 6.957 -8.842 4.075 1.00 36.39 H new ATOM 0 HH22 ARG A 42 8.444 -9.378 4.864 1.00 36.39 H new ATOM 680 N LEU A 43 5.012 -1.568 2.556 1.00 4.65 N ATOM 681 CA LEU A 43 3.787 -0.995 3.023 1.00 3.51 C ATOM 682 C LEU A 43 3.319 -1.559 4.320 1.00 5.56 C ATOM 683 O LEU A 43 3.479 -2.750 4.585 1.00 4.19 O ATOM 684 CB LEU A 43 2.694 -1.064 1.943 1.00 3.74 C ATOM 685 CG LEU A 43 3.052 -0.326 0.642 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.931 -0.380 -0.410 1.00 6.41 C ATOM 687 CD2 LEU A 43 3.347 1.149 0.963 1.00 9.55 C ATOM 0 H LEU A 43 4.874 -2.454 2.069 1.00 4.65 H new ATOM 0 HA LEU A 43 4.002 0.055 3.224 1.00 3.51 H new ATOM 0 HB2 LEU A 43 2.492 -2.110 1.711 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.773 -0.643 2.346 1.00 3.74 H new ATOM 0 HG LEU A 43 3.923 -0.829 0.222 1.00 6.32 H new ATOM 0 HD11 LEU A 43 2.245 0.159 -1.304 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.722 -1.419 -0.666 1.00 6.41 H new ATOM 0 HD13 LEU A 43 1.030 0.082 -0.006 1.00 6.41 H new ATOM 0 HD21 LEU A 43 3.602 1.677 0.044 1.00 9.55 H new ATOM 0 HD22 LEU A 43 2.466 1.607 1.413 1.00 9.55 H new ATOM 0 HD23 LEU A 43 4.183 1.210 1.660 1.00 9.55 H new ATOM 699 N ILE A 44 2.794 -0.683 5.195 1.00 4.58 N ATOM 700 CA ILE A 44 2.427 -1.061 6.525 1.00 5.55 C ATOM 701 C ILE A 44 1.083 -0.446 6.717 1.00 5.46 C ATOM 702 O ILE A 44 0.910 0.719 6.362 1.00 6.04 O ATOM 703 CB ILE A 44 3.350 -0.424 7.521 1.00 6.80 C ATOM 704 CG1 ILE A 44 4.773 -1.007 7.521 1.00 10.31 C ATOM 705 CG2 ILE A 44 2.829 -0.377 8.967 1.00 7.39 C ATOM 706 CD1 ILE A 44 5.041 -2.511 7.575 1.00 13.90 C ATOM 0 H ILE A 44 2.622 0.299 4.978 1.00 4.58 H new ATOM 0 HA ILE A 44 2.456 -2.142 6.659 1.00 5.55 H new ATOM 0 HB ILE A 44 3.388 0.602 7.154 1.00 6.80 H new ATOM 0 HG12 ILE A 44 5.263 -0.634 6.622 1.00 10.31 H new ATOM 0 HG13 ILE A 44 5.291 -0.566 8.373 1.00 10.31 H new ATOM 0 HG21 ILE A 44 3.571 0.102 9.606 1.00 7.39 H new ATOM 0 HG22 ILE A 44 1.900 0.192 9.001 1.00 7.39 H new ATOM 0 HG23 ILE A 44 2.647 -1.392 9.321 1.00 7.39 H new ATOM 0 HD11 ILE A 44 6.116 -2.690 7.565 1.00 13.90 H new ATOM 0 HD12 ILE A 44 4.613 -2.924 8.488 1.00 13.90 H new ATOM 0 HD13 ILE A 44 4.585 -2.993 6.710 1.00 13.90 H new ATOM 718 N PHE A 45 0.145 -1.165 7.358 1.00 6.75 N ATOM 719 CA PHE A 45 -1.156 -0.734 7.766 1.00 4.70 C ATOM 720 C PHE A 45 -1.175 -0.687 9.255 1.00 6.34 C ATOM 721 O PHE A 45 -1.169 -1.772 9.833 1.00 5.45 O ATOM 722 CB PHE A 45 -2.307 -1.576 7.191 1.00 5.51 C ATOM 723 CG PHE A 45 -3.692 -1.415 7.716 1.00 5.98 C ATOM 724 CD1 PHE A 45 -4.192 -0.182 8.065 1.00 6.86 C ATOM 725 CD2 PHE A 45 -4.562 -2.462 7.523 1.00 5.87 C ATOM 726 CE1 PHE A 45 -5.520 -0.059 8.396 1.00 6.68 C ATOM 727 CE2 PHE A 45 -5.889 -2.314 7.852 1.00 6.64 C ATOM 728 CZ PHE A 45 -6.387 -1.125 8.331 1.00 6.84 C ATOM 0 H PHE A 45 0.315 -2.138 7.613 1.00 6.75 H new ATOM 0 HA PHE A 45 -1.336 0.258 7.353 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -2.344 -1.383 6.119 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.034 -2.624 7.317 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -3.546 0.683 8.079 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -4.205 -3.396 7.115 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -5.894 0.902 8.716 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -6.558 -3.154 7.731 1.00 6.64 H new ATOM 0 HZ PHE A 45 -7.417 -1.032 8.643 1.00 6.84 H new ATOM 738 N ALA A 46 -1.193 0.526 9.836 1.00 6.53 N ATOM 739 CA ALA A 46 -1.007 0.751 11.236 1.00 7.15 C ATOM 740 C ALA A 46 0.216 0.089 11.769 1.00 9.00 C ATOM 741 O ALA A 46 1.286 0.690 11.848 1.00 11.15 O ATOM 742 CB ALA A 46 -2.350 0.399 11.899 1.00 8.99 C ATOM 0 H ALA A 46 -1.343 1.386 9.308 1.00 6.53 H new ATOM 0 HA ALA A 46 -0.780 1.790 11.474 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -2.275 0.550 12.976 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -3.134 1.041 11.496 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -2.594 -0.644 11.695 1.00 8.99 H new ATOM 748 N GLY A 47 0.190 -1.175 12.228 1.00 9.35 N ATOM 749 CA GLY A 47 1.374 -1.851 12.661 1.00 11.68 C ATOM 750 C GLY A 47 1.508 -3.151 11.945 1.00 11.14 C ATOM 751 O GLY A 47 2.575 -3.758 12.028 1.00 13.93 O ATOM 0 H GLY A 47 -0.660 -1.734 12.300 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.249 -1.229 12.470 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.333 -2.021 13.737 1.00 11.68 H new ATOM 755 N LYS A 48 0.478 -3.563 11.185 1.00 10.47 N ATOM 756 CA LYS A 48 0.550 -4.832 10.530 1.00 8.82 C ATOM 757 C LYS A 48 1.332 -4.745 9.265 1.00 7.68 C ATOM 758 O LYS A 48 1.193 -3.778 8.518 1.00 6.47 O ATOM 759 CB LYS A 48 -0.818 -5.368 10.074 1.00 9.74 C ATOM 760 CG LYS A 48 -1.790 -5.528 11.245 1.00 14.14 C ATOM 761 CD LYS A 48 -1.493 -6.580 12.316 1.00 16.32 C ATOM 762 CE LYS A 48 -2.610 -6.682 13.356 1.00 20.04 C ATOM 763 NZ LYS A 48 -2.436 -5.645 14.398 1.00 23.92 N ATOM 0 H LYS A 48 -0.381 -3.036 11.026 1.00 10.47 H new ATOM 0 HA LYS A 48 1.002 -5.483 11.279 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -1.246 -4.688 9.337 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -0.684 -6.330 9.580 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -1.866 -4.562 11.744 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -2.773 -5.750 10.829 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -1.353 -7.550 11.840 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -0.556 -6.332 12.815 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -3.579 -6.562 12.872 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -2.602 -7.672 13.813 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -3.201 -5.725 15.098 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -1.519 -5.778 14.870 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -2.466 -4.703 13.959 1.00 23.92 H new ATOM 777 N GLN A 49 2.154 -5.759 8.941 1.00 8.89 N ATOM 778 CA GLN A 49 2.994 -5.804 7.784 1.00 7.18 C ATOM 779 C GLN A 49 2.264 -6.531 6.708 1.00 8.23 C ATOM 780 O GLN A 49 1.813 -7.658 6.906 1.00 9.70 O ATOM 781 CB GLN A 49 4.280 -6.576 8.127 1.00 11.67 C ATOM 782 CG GLN A 49 5.267 -6.668 6.962 1.00 15.82 C ATOM 783 CD GLN A 49 6.228 -7.779 7.358 1.00 20.21 C ATOM 784 OE1 GLN A 49 6.085 -8.982 7.141 1.00 23.23 O ATOM 785 NE2 GLN A 49 7.217 -7.271 8.141 1.00 20.67 N ATOM 0 H GLN A 49 2.237 -6.595 9.520 1.00 8.89 H new ATOM 0 HA GLN A 49 3.248 -4.795 7.458 1.00 7.18 H new ATOM 0 HB2 GLN A 49 4.771 -6.091 8.971 1.00 11.67 H new ATOM 0 HB3 GLN A 49 4.015 -7.583 8.448 1.00 11.67 H new ATOM 0 HG2 GLN A 49 4.756 -6.900 6.028 1.00 15.82 H new ATOM 0 HG3 GLN A 49 5.792 -5.725 6.812 1.00 15.82 H new ATOM 0 HE21 GLN A 49 7.287 -6.264 8.285 1.00 20.67 H new ATOM 0 HE22 GLN A 49 7.889 -7.897 8.584 1.00 20.67 H new ATOM 794 N LEU A 50 2.017 -5.903 5.544 1.00 6.51 N ATOM 795 CA LEU A 50 1.095 -6.316 4.531 1.00 7.41 C ATOM 796 C LEU A 50 1.776 -7.174 3.521 1.00 8.27 C ATOM 797 O LEU A 50 2.853 -6.850 3.023 1.00 8.34 O ATOM 798 CB LEU A 50 0.477 -5.131 3.771 1.00 7.13 C ATOM 799 CG LEU A 50 -0.302 -4.185 4.701 1.00 7.53 C ATOM 800 CD1 LEU A 50 -0.489 -2.730 4.238 1.00 9.11 C ATOM 801 CD2 LEU A 50 -1.607 -4.841 5.183 1.00 8.14 C ATOM 0 H LEU A 50 2.500 -5.040 5.293 1.00 6.51 H new ATOM 0 HA LEU A 50 0.308 -6.860 5.053 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.267 -4.573 3.267 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -0.191 -5.507 2.996 1.00 7.13 H new ATOM 0 HG LEU A 50 0.365 -4.048 5.552 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -1.055 -2.179 4.989 1.00 9.11 H new ATOM 0 HD12 LEU A 50 0.487 -2.263 4.103 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -1.032 -2.716 3.293 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -2.140 -4.152 5.839 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -2.233 -5.081 4.323 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -1.375 -5.755 5.729 1.00 8.14 H new ATOM 813 N GLU A 51 1.199 -8.323 3.125 1.00 9.43 N ATOM 814 CA GLU A 51 1.762 -9.204 2.150 1.00 11.90 C ATOM 815 C GLU A 51 1.269 -8.998 0.758 1.00 11.49 C ATOM 816 O GLU A 51 0.088 -8.833 0.459 1.00 9.88 O ATOM 817 CB GLU A 51 1.489 -10.629 2.657 1.00 16.56 C ATOM 818 CG GLU A 51 2.403 -11.624 1.939 1.00 26.06 C ATOM 819 CD GLU A 51 2.336 -12.998 2.590 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.381 -13.744 2.245 1.00 33.44 O ATOM 821 OE2 GLU A 51 3.172 -13.258 3.496 1.00 32.13 O ATOM 0 H GLU A 51 0.308 -8.650 3.498 1.00 9.43 H new ATOM 0 HA GLU A 51 2.829 -9.000 2.057 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.657 -10.679 3.733 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.445 -10.891 2.485 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.111 -11.700 0.891 1.00 26.06 H new ATOM 0 HG3 GLU A 51 3.430 -11.259 1.958 1.00 26.06 H new ATOM 828 N ASP A 52 2.259 -9.032 -0.152 1.00 12.71 N ATOM 829 CA ASP A 52 2.307 -8.200 -1.314 1.00 16.56 C ATOM 830 C ASP A 52 1.374 -8.531 -2.428 1.00 15.83 C ATOM 831 O ASP A 52 0.700 -7.671 -2.992 1.00 17.21 O ATOM 832 CB ASP A 52 3.707 -7.982 -1.911 1.00 21.05 C ATOM 833 CG ASP A 52 4.605 -7.349 -0.858 1.00 25.12 C ATOM 834 OD1 ASP A 52 5.064 -8.139 0.009 1.00 28.37 O ATOM 835 OD2 ASP A 52 4.957 -6.152 -1.032 1.00 25.82 O ATOM 0 H ASP A 52 3.057 -9.663 -0.075 1.00 12.71 H new ATOM 0 HA ASP A 52 1.956 -7.273 -0.861 1.00 16.56 H new ATOM 0 HB2 ASP A 52 4.127 -8.932 -2.241 1.00 21.05 H new ATOM 0 HB3 ASP A 52 3.645 -7.338 -2.789 1.00 21.05 H new ATOM 840 N GLY A 53 1.176 -9.838 -2.672 1.00 15.00 N ATOM 841 CA GLY A 53 0.130 -10.421 -3.453 1.00 11.77 C ATOM 842 C GLY A 53 -1.270 -10.470 -2.943 1.00 11.10 C ATOM 843 O GLY A 53 -2.088 -11.084 -3.626 1.00 11.25 O ATOM 0 H GLY A 53 1.802 -10.546 -2.289 1.00 15.00 H new ATOM 0 HA2 GLY A 53 0.106 -9.888 -4.403 1.00 11.77 H new ATOM 0 HA3 GLY A 53 0.427 -11.447 -3.670 1.00 11.77 H new ATOM 847 N ARG A 54 -1.645 -9.770 -1.858 1.00 8.53 N ATOM 848 CA ARG A 54 -3.024 -9.704 -1.485 1.00 9.05 C ATOM 849 C ARG A 54 -3.635 -8.378 -1.784 1.00 8.96 C ATOM 850 O ARG A 54 -2.932 -7.405 -2.052 1.00 11.60 O ATOM 851 CB ARG A 54 -3.337 -10.047 -0.019 1.00 7.97 C ATOM 852 CG ARG A 54 -2.505 -11.202 0.542 1.00 9.62 C ATOM 853 CD ARG A 54 -2.844 -11.508 2.003 1.00 12.20 C ATOM 854 NE ARG A 54 -1.975 -12.639 2.435 1.00 18.23 N ATOM 855 CZ ARG A 54 -1.813 -12.980 3.747 1.00 22.08 C ATOM 856 NH1 ARG A 54 -2.515 -12.552 4.836 1.00 23.38 N ATOM 857 NH2 ARG A 54 -0.716 -13.704 4.114 1.00 25.50 N ATOM 0 H ARG A 54 -1.007 -9.258 -1.248 1.00 8.53 H new ATOM 0 HA ARG A 54 -3.465 -10.485 -2.104 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -3.170 -9.161 0.594 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -4.394 -10.299 0.067 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -2.673 -12.094 -0.062 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -1.446 -10.957 0.461 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -2.673 -10.632 2.628 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -3.897 -11.772 2.106 1.00 12.20 H new ATOM 0 HE ARG A 54 -1.483 -13.179 1.723 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -3.278 -11.885 4.721 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -2.276 -12.899 5.765 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -0.031 -13.983 3.412 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -0.581 -13.966 5.090 1.00 25.50 H new ATOM 871 N THR A 55 -4.964 -8.288 -1.599 1.00 9.05 N ATOM 872 CA THR A 55 -5.734 -7.093 -1.750 1.00 9.03 C ATOM 873 C THR A 55 -6.049 -6.371 -0.486 1.00 8.15 C ATOM 874 O THR A 55 -5.778 -6.787 0.640 1.00 5.91 O ATOM 875 CB THR A 55 -6.986 -7.416 -2.512 1.00 11.15 C ATOM 876 OG1 THR A 55 -7.917 -8.192 -1.772 1.00 11.95 O ATOM 877 CG2 THR A 55 -6.748 -8.108 -3.865 1.00 11.71 C ATOM 0 H THR A 55 -5.531 -9.092 -1.330 1.00 9.05 H new ATOM 0 HA THR A 55 -5.107 -6.393 -2.302 1.00 9.03 H new ATOM 0 HB THR A 55 -7.407 -6.429 -2.701 1.00 11.15 H new ATOM 0 HG1 THR A 55 -7.448 -8.926 -1.323 1.00 11.95 H new ATOM 0 HG21 THR A 55 -7.706 -8.304 -4.347 1.00 11.71 H new ATOM 0 HG22 THR A 55 -6.146 -7.461 -4.504 1.00 11.71 H new ATOM 0 HG23 THR A 55 -6.223 -9.050 -3.705 1.00 11.71 H new ATOM 885 N LEU A 56 -6.613 -5.165 -0.680 1.00 6.91 N ATOM 886 CA LEU A 56 -7.149 -4.287 0.312 1.00 8.29 C ATOM 887 C LEU A 56 -8.287 -4.957 1.003 1.00 8.05 C ATOM 888 O LEU A 56 -8.386 -4.793 2.218 1.00 10.17 O ATOM 889 CB LEU A 56 -7.651 -2.978 -0.322 1.00 6.60 C ATOM 890 CG LEU A 56 -6.454 -2.220 -0.919 1.00 7.73 C ATOM 891 CD1 LEU A 56 -6.664 -1.310 -2.141 1.00 8.64 C ATOM 892 CD2 LEU A 56 -5.899 -1.352 0.223 1.00 9.85 C ATOM 0 H LEU A 56 -6.700 -4.772 -1.617 1.00 6.91 H new ATOM 0 HA LEU A 56 -6.358 -4.051 1.023 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.386 -3.193 -1.098 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.150 -2.364 0.428 1.00 6.60 H new ATOM 0 HG LEU A 56 -5.802 -2.999 -1.314 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -5.714 -0.857 -2.425 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.048 -1.901 -2.973 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.379 -0.526 -1.892 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.041 -0.784 -0.136 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.672 -0.664 0.566 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.590 -1.992 1.049 1.00 9.85 H new ATOM 904 N SER A 57 -9.141 -5.684 0.261 1.00 8.92 N ATOM 905 CA SER A 57 -10.188 -6.490 0.807 1.00 9.00 C ATOM 906 C SER A 57 -9.831 -7.605 1.728 1.00 9.44 C ATOM 907 O SER A 57 -10.583 -7.833 2.675 1.00 10.91 O ATOM 908 CB SER A 57 -11.055 -7.105 -0.305 1.00 10.32 C ATOM 909 OG SER A 57 -11.807 -6.204 -1.105 1.00 13.59 O ATOM 0 H SER A 57 -9.101 -5.711 -0.758 1.00 8.92 H new ATOM 0 HA SER A 57 -10.704 -5.752 1.421 1.00 9.00 H new ATOM 0 HB2 SER A 57 -10.405 -7.681 -0.963 1.00 10.32 H new ATOM 0 HB3 SER A 57 -11.748 -7.810 0.155 1.00 10.32 H new ATOM 0 HG SER A 57 -11.292 -5.969 -1.905 1.00 13.59 H new ATOM 915 N ASP A 58 -8.675 -8.255 1.506 1.00 9.11 N ATOM 916 CA ASP A 58 -8.155 -9.258 2.383 1.00 7.91 C ATOM 917 C ASP A 58 -7.702 -8.775 3.718 1.00 9.12 C ATOM 918 O ASP A 58 -8.091 -9.326 4.746 1.00 8.61 O ATOM 919 CB ASP A 58 -6.996 -10.156 1.918 1.00 8.41 C ATOM 920 CG ASP A 58 -7.358 -10.783 0.579 1.00 11.50 C ATOM 921 OD1 ASP A 58 -8.331 -11.581 0.507 1.00 11.70 O ATOM 922 OD2 ASP A 58 -6.739 -10.288 -0.400 1.00 10.05 O ATOM 0 H ASP A 58 -8.085 -8.078 0.693 1.00 9.11 H new ATOM 0 HA ASP A 58 -9.074 -9.843 2.409 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -6.081 -9.571 1.824 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -6.803 -10.933 2.657 1.00 8.41 H new ATOM 927 N TYR A 59 -6.959 -7.656 3.784 1.00 7.97 N ATOM 928 CA TYR A 59 -6.520 -7.022 4.989 1.00 8.45 C ATOM 929 C TYR A 59 -7.576 -6.252 5.704 1.00 10.98 C ATOM 930 O TYR A 59 -7.526 -6.155 6.929 1.00 12.95 O ATOM 931 CB TYR A 59 -5.306 -6.111 4.738 1.00 7.94 C ATOM 932 CG TYR A 59 -4.173 -7.076 4.683 1.00 6.91 C ATOM 933 CD1 TYR A 59 -3.780 -7.646 5.871 1.00 6.98 C ATOM 934 CD2 TYR A 59 -3.503 -7.377 3.520 1.00 4.59 C ATOM 935 CE1 TYR A 59 -2.739 -8.542 5.936 1.00 6.52 C ATOM 936 CE2 TYR A 59 -2.482 -8.295 3.600 1.00 5.39 C ATOM 937 CZ TYR A 59 -2.069 -8.867 4.780 1.00 6.76 C ATOM 938 OH TYR A 59 -0.870 -9.608 4.832 1.00 7.63 O ATOM 0 H TYR A 59 -6.646 -7.165 2.946 1.00 7.97 H new ATOM 0 HA TYR A 59 -6.239 -7.849 5.641 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -5.406 -5.552 3.808 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -5.177 -5.381 5.537 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -4.303 -7.383 6.778 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -3.768 -6.911 2.582 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -2.452 -8.983 6.879 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -1.979 -8.581 2.688 1.00 5.39 H new ATOM 0 HH TYR A 59 -0.924 -10.361 4.207 1.00 7.63 H new ATOM 948 N ASN A 60 -8.534 -5.650 4.977 1.00 12.38 N ATOM 949 CA ASN A 60 -9.682 -4.887 5.356 1.00 13.94 C ATOM 950 C ASN A 60 -9.266 -3.479 5.609 1.00 14.16 C ATOM 951 O ASN A 60 -9.165 -3.005 6.740 1.00 14.26 O ATOM 952 CB ASN A 60 -10.490 -5.551 6.484 1.00 19.23 C ATOM 953 CG ASN A 60 -11.925 -5.058 6.365 1.00 22.65 C ATOM 954 OD1 ASN A 60 -12.754 -5.728 5.751 1.00 25.45 O ATOM 955 ND2 ASN A 60 -12.372 -3.930 6.979 1.00 24.09 N ATOM 0 H ASN A 60 -8.488 -5.714 3.960 1.00 12.38 H new ATOM 0 HA ASN A 60 -10.399 -4.861 4.535 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -10.449 -6.637 6.398 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -10.074 -5.292 7.458 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -13.357 -3.672 6.918 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -11.722 -3.342 7.500 1.00 24.09 H new ATOM 962 N ILE A 61 -8.856 -2.754 4.553 1.00 11.08 N ATOM 963 CA ILE A 61 -8.375 -1.408 4.556 1.00 11.78 C ATOM 964 C ILE A 61 -9.481 -0.523 4.092 1.00 13.74 C ATOM 965 O ILE A 61 -9.897 -0.608 2.937 1.00 14.60 O ATOM 966 CB ILE A 61 -7.109 -1.129 3.803 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.004 -1.976 4.457 1.00 11.56 C ATOM 968 CG2 ILE A 61 -6.649 0.331 3.951 1.00 13.29 C ATOM 969 CD1 ILE A 61 -4.875 -2.417 3.526 1.00 11.42 C ATOM 0 H ILE A 61 -8.863 -3.148 3.612 1.00 11.08 H new ATOM 0 HA ILE A 61 -8.080 -1.204 5.585 1.00 11.78 H new ATOM 0 HB ILE A 61 -7.287 -1.348 2.750 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -5.572 -1.405 5.279 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -6.461 -2.865 4.892 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -5.728 0.481 3.387 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -7.422 0.997 3.568 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -6.470 0.551 5.003 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.150 -3.007 4.087 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.286 -3.020 2.716 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -4.382 -1.538 3.110 1.00 11.42 H new ATOM 981 N GLN A 62 -9.945 0.414 4.937 1.00 13.97 N ATOM 982 CA GLN A 62 -11.123 1.145 4.586 1.00 15.52 C ATOM 983 C GLN A 62 -10.768 2.365 3.807 1.00 13.94 C ATOM 984 O GLN A 62 -9.584 2.582 3.557 1.00 12.15 O ATOM 985 CB GLN A 62 -11.901 1.443 5.878 1.00 19.53 C ATOM 986 CG GLN A 62 -12.244 0.233 6.750 1.00 26.38 C ATOM 987 CD GLN A 62 -12.964 0.809 7.961 1.00 30.61 C ATOM 988 OE1 GLN A 62 -12.620 1.912 8.385 1.00 33.23 O ATOM 989 NE2 GLN A 62 -13.804 -0.007 8.653 1.00 32.71 N ATOM 0 H GLN A 62 -9.523 0.660 5.832 1.00 13.97 H new ATOM 0 HA GLN A 62 -11.770 0.562 3.931 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -11.318 2.143 6.476 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -12.829 1.948 5.611 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -12.878 -0.473 6.213 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -11.345 -0.307 7.046 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -14.066 -0.914 8.268 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -14.172 0.289 9.557 1.00 32.71 H new ATOM 998 N LYS A 63 -11.736 3.174 3.341 1.00 11.73 N ATOM 999 CA LYS A 63 -11.497 4.407 2.658 1.00 11.97 C ATOM 1000 C LYS A 63 -10.971 5.439 3.594 1.00 10.41 C ATOM 1001 O LYS A 63 -11.301 5.382 4.777 1.00 9.59 O ATOM 1002 CB LYS A 63 -12.791 4.932 2.013 1.00 13.73 C ATOM 1003 CG LYS A 63 -13.901 5.228 3.023 1.00 16.98 C ATOM 1004 CD LYS A 63 -15.178 5.692 2.320 1.00 20.19 C ATOM 1005 CE LYS A 63 -16.455 5.155 2.970 1.00 23.42 C ATOM 1006 NZ LYS A 63 -16.530 3.714 2.640 1.00 25.97 N ATOM 0 H LYS A 63 -12.728 2.959 3.445 1.00 11.73 H new ATOM 0 HA LYS A 63 -10.757 4.213 1.882 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -12.566 5.841 1.455 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.152 4.198 1.293 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -14.110 4.334 3.610 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -13.567 5.996 3.720 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -15.209 6.782 2.320 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -15.147 5.374 1.278 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -16.431 5.304 4.050 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -17.331 5.684 2.595 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -17.509 3.382 2.755 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -16.228 3.567 1.656 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -15.906 3.179 3.277 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.143 6.379 3.102 1.00 10.04 N ATOM 1021 CA GLU A 64 -9.647 7.572 3.714 1.00 10.94 C ATOM 1022 C GLU A 64 -8.690 7.164 4.781 1.00 9.74 C ATOM 1023 O GLU A 64 -8.744 7.693 5.890 1.00 9.42 O ATOM 1024 CB GLU A 64 -10.785 8.513 4.141 1.00 18.31 C ATOM 1025 CG GLU A 64 -11.504 9.029 2.893 1.00 24.16 C ATOM 1026 CD GLU A 64 -12.773 9.803 3.220 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -13.769 9.242 3.751 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -12.775 11.026 2.919 1.00 32.61 O ATOM 0 H GLU A 64 -9.778 6.285 2.154 1.00 10.04 H new ATOM 0 HA GLU A 64 -9.092 8.191 3.009 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -11.486 7.986 4.788 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -10.386 9.348 4.717 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -10.827 9.671 2.329 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -11.754 8.186 2.249 1.00 24.16 H new ATOM 1035 N SER A 65 -7.706 6.305 4.460 1.00 6.85 N ATOM 1036 CA SER A 65 -6.798 5.595 5.307 1.00 6.90 C ATOM 1037 C SER A 65 -5.354 5.769 4.984 1.00 4.72 C ATOM 1038 O SER A 65 -5.085 5.584 3.798 1.00 3.91 O ATOM 1039 CB SER A 65 -7.156 4.100 5.258 1.00 7.28 C ATOM 1040 OG SER A 65 -6.421 3.239 6.115 1.00 10.56 O ATOM 0 H SER A 65 -7.528 6.083 3.480 1.00 6.85 H new ATOM 0 HA SER A 65 -6.918 6.020 6.303 1.00 6.90 H new ATOM 0 HB2 SER A 65 -8.214 3.996 5.497 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.025 3.752 4.233 1.00 7.28 H new ATOM 0 HG SER A 65 -6.919 2.406 6.247 1.00 10.56 H new ATOM 1046 N THR A 66 -4.460 6.053 5.948 1.00 4.48 N ATOM 1047 CA THR A 66 -3.093 6.378 5.683 1.00 3.80 C ATOM 1048 C THR A 66 -2.113 5.286 5.941 1.00 4.60 C ATOM 1049 O THR A 66 -1.854 4.994 7.108 1.00 5.33 O ATOM 1050 CB THR A 66 -2.496 7.656 6.195 1.00 2.85 C ATOM 1051 OG1 THR A 66 -3.384 8.741 5.969 1.00 2.15 O ATOM 1052 CG2 THR A 66 -1.238 7.979 5.371 1.00 3.40 C ATOM 0 H THR A 66 -4.695 6.057 6.941 1.00 4.48 H new ATOM 0 HA THR A 66 -3.245 6.544 4.616 1.00 3.80 H new ATOM 0 HB THR A 66 -2.286 7.531 7.257 1.00 2.85 H new ATOM 0 HG1 THR A 66 -2.983 9.568 6.309 1.00 2.15 H new ATOM 0 HG21 THR A 66 -0.794 8.906 5.733 1.00 3.40 H new ATOM 0 HG22 THR A 66 -0.518 7.167 5.474 1.00 3.40 H new ATOM 0 HG23 THR A 66 -1.510 8.092 4.322 1.00 3.40 H new ATOM 1060 N LEU A 67 -1.539 4.621 4.923 1.00 4.17 N ATOM 1061 CA LEU A 67 -0.556 3.586 5.011 1.00 3.85 C ATOM 1062 C LEU A 67 0.776 4.242 5.140 1.00 3.80 C ATOM 1063 O LEU A 67 1.086 5.378 4.784 1.00 5.54 O ATOM 1064 CB LEU A 67 -0.603 2.586 3.844 1.00 7.18 C ATOM 1065 CG LEU A 67 -1.967 1.914 3.611 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -1.810 0.709 2.668 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -2.927 1.622 4.777 1.00 8.12 C ATOM 0 H LEU A 67 -1.785 4.827 3.955 1.00 4.17 H new ATOM 0 HA LEU A 67 -0.766 2.973 5.887 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -0.311 3.104 2.931 1.00 7.18 H new ATOM 0 HB3 LEU A 67 0.141 1.809 4.022 1.00 7.18 H new ATOM 0 HG LEU A 67 -2.524 2.734 3.158 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -2.782 0.241 2.510 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -1.410 1.045 1.712 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -1.127 -0.015 3.113 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -3.830 1.146 4.394 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.441 0.957 5.491 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -3.191 2.556 5.273 1.00 8.12 H new ATOM 1079 N HIS A 68 1.736 3.500 5.720 1.00 2.94 N ATOM 1080 CA HIS A 68 3.032 4.032 6.007 1.00 4.17 C ATOM 1081 C HIS A 68 3.994 3.349 5.097 1.00 5.32 C ATOM 1082 O HIS A 68 3.751 2.235 4.636 1.00 7.70 O ATOM 1083 CB HIS A 68 3.613 3.906 7.425 1.00 5.57 C ATOM 1084 CG HIS A 68 2.636 4.410 8.446 1.00 9.95 C ATOM 1085 ND1 HIS A 68 2.082 5.674 8.422 1.00 13.74 N ATOM 1086 CD2 HIS A 68 2.112 3.778 9.530 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.158 5.637 9.420 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.170 4.555 10.175 1.00 16.30 N ATOM 0 H HIS A 68 1.613 2.525 5.992 1.00 2.94 H new ATOM 0 HA HIS A 68 2.894 5.105 5.877 1.00 4.17 H new ATOM 0 HB2 HIS A 68 3.857 2.864 7.632 1.00 5.57 H new ATOM 0 HB3 HIS A 68 4.542 4.471 7.494 1.00 5.57 H new ATOM 0 HD2 HIS A 68 2.398 2.787 9.849 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.458 6.443 9.584 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.627 4.347 11.013 1.00 16.30 H new ATOM 1096 N LEU A 69 5.141 4.019 4.885 1.00 5.29 N ATOM 1097 CA LEU A 69 6.091 3.639 3.886 1.00 3.97 C ATOM 1098 C LEU A 69 7.441 3.492 4.501 1.00 5.07 C ATOM 1099 O LEU A 69 8.095 4.448 4.914 1.00 4.34 O ATOM 1100 CB LEU A 69 6.060 4.645 2.723 1.00 6.08 C ATOM 1101 CG LEU A 69 6.559 4.221 1.332 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.995 5.176 0.266 1.00 9.96 C ATOM 1103 CD2 LEU A 69 8.090 4.119 1.231 1.00 6.87 C ATOM 0 H LEU A 69 5.414 4.843 5.420 1.00 5.29 H new ATOM 0 HA LEU A 69 5.829 2.668 3.466 1.00 3.97 H new ATOM 0 HB2 LEU A 69 5.029 4.980 2.610 1.00 6.08 H new ATOM 0 HB3 LEU A 69 6.645 5.512 3.028 1.00 6.08 H new ATOM 0 HG LEU A 69 6.189 3.211 1.154 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.351 4.873 -0.719 1.00 9.96 H new ATOM 0 HD12 LEU A 69 4.906 5.140 0.285 1.00 9.96 H new ATOM 0 HD13 LEU A 69 6.329 6.192 0.475 1.00 9.96 H new ATOM 0 HD21 LEU A 69 8.369 3.815 0.222 1.00 6.87 H new ATOM 0 HD22 LEU A 69 8.535 5.089 1.454 1.00 6.87 H new ATOM 0 HD23 LEU A 69 8.453 3.380 1.945 1.00 6.87 H new ATOM 1115 N VAL A 70 7.930 2.250 4.667 1.00 4.29 N ATOM 1116 CA VAL A 70 9.071 1.946 5.473 1.00 6.26 C ATOM 1117 C VAL A 70 9.989 1.366 4.454 1.00 9.22 C ATOM 1118 O VAL A 70 9.705 1.237 3.264 1.00 9.36 O ATOM 1119 CB VAL A 70 8.858 1.120 6.707 1.00 8.69 C ATOM 1120 CG1 VAL A 70 7.879 1.987 7.516 1.00 9.76 C ATOM 1121 CG2 VAL A 70 8.323 -0.262 6.296 1.00 8.54 C ATOM 0 H VAL A 70 7.517 1.429 4.225 1.00 4.29 H new ATOM 0 HA VAL A 70 9.462 2.824 5.987 1.00 6.26 H new ATOM 0 HB VAL A 70 9.744 0.893 7.300 1.00 8.69 H new ATOM 0 HG11 VAL A 70 7.640 1.487 8.455 1.00 9.76 H new ATOM 0 HG12 VAL A 70 8.337 2.954 7.726 1.00 9.76 H new ATOM 0 HG13 VAL A 70 6.965 2.136 6.942 1.00 9.76 H new ATOM 0 HG21 VAL A 70 8.165 -0.870 7.186 1.00 8.54 H new ATOM 0 HG22 VAL A 70 7.378 -0.143 5.765 1.00 8.54 H new ATOM 0 HG23 VAL A 70 9.046 -0.753 5.645 1.00 8.54 H new ATOM 1131 N LEU A 71 11.263 1.107 4.801 1.00 12.71 N ATOM 1132 CA LEU A 71 12.202 0.599 3.850 1.00 16.06 C ATOM 1133 C LEU A 71 12.159 -0.864 4.129 1.00 18.09 C ATOM 1134 O LEU A 71 12.130 -1.269 5.290 1.00 19.26 O ATOM 1135 CB LEU A 71 13.610 1.192 4.031 1.00 17.10 C ATOM 1136 CG LEU A 71 14.604 0.956 2.882 1.00 19.37 C ATOM 1137 CD1 LEU A 71 15.450 2.236 2.779 1.00 19.57 C ATOM 1138 CD2 LEU A 71 15.493 -0.232 3.289 1.00 17.51 C ATOM 0 H LEU A 71 11.642 1.249 5.737 1.00 12.71 H new ATOM 0 HA LEU A 71 11.958 0.855 2.819 1.00 16.06 H new ATOM 0 HB2 LEU A 71 13.511 2.267 4.182 1.00 17.10 H new ATOM 0 HB3 LEU A 71 14.039 0.780 4.944 1.00 17.10 H new ATOM 0 HG LEU A 71 14.119 0.741 1.930 1.00 19.37 H new ATOM 0 HD11 LEU A 71 16.178 2.127 1.975 1.00 19.57 H new ATOM 0 HD12 LEU A 71 14.800 3.085 2.568 1.00 19.57 H new ATOM 0 HD13 LEU A 71 15.972 2.404 3.721 1.00 19.57 H new ATOM 0 HD21 LEU A 71 16.215 -0.434 2.498 1.00 17.51 H new ATOM 0 HD22 LEU A 71 16.022 0.009 4.211 1.00 17.51 H new ATOM 0 HD23 LEU A 71 14.872 -1.114 3.447 1.00 17.51 H new ATOM 1150 N ARG A 72 12.332 -1.775 3.155 1.00 21.47 N ATOM 1151 CA ARG A 72 12.393 -3.196 3.305 1.00 25.83 C ATOM 1152 C ARG A 72 13.794 -3.700 3.354 1.00 27.74 C ATOM 1153 O ARG A 72 14.522 -3.480 2.387 1.00 30.65 O ATOM 1154 CB ARG A 72 11.704 -3.898 2.123 1.00 28.49 C ATOM 1155 CG ARG A 72 11.669 -5.396 2.432 1.00 31.79 C ATOM 1156 CD ARG A 72 10.990 -6.326 1.425 1.00 34.05 C ATOM 1157 NE ARG A 72 11.957 -6.402 0.294 1.00 35.08 N ATOM 1158 CZ ARG A 72 11.648 -7.179 -0.785 1.00 34.67 C ATOM 1159 NH1 ARG A 72 10.532 -7.951 -0.933 1.00 35.02 N ATOM 1160 NH2 ARG A 72 12.508 -7.158 -1.844 1.00 34.97 N ATOM 0 H ARG A 72 12.438 -1.492 2.181 1.00 21.47 H new ATOM 0 HA ARG A 72 11.890 -3.418 4.246 1.00 25.83 H new ATOM 0 HB2 ARG A 72 10.694 -3.512 1.984 1.00 28.49 H new ATOM 0 HB3 ARG A 72 12.247 -3.711 1.197 1.00 28.49 H new ATOM 0 HG2 ARG A 72 12.698 -5.734 2.557 1.00 31.79 H new ATOM 0 HG3 ARG A 72 11.172 -5.526 3.393 1.00 31.79 H new ATOM 0 HD2 ARG A 72 10.801 -7.310 1.855 1.00 34.05 H new ATOM 0 HD3 ARG A 72 10.028 -5.929 1.101 1.00 34.05 H new ATOM 0 HE ARG A 72 12.834 -5.883 0.325 1.00 35.08 H new ATOM 0 HH11 ARG A 72 9.832 -7.983 -0.192 1.00 35.02 H new ATOM 0 HH12 ARG A 72 10.398 -8.496 -1.785 1.00 35.02 H new ATOM 0 HH21 ARG A 72 13.345 -6.576 -1.810 1.00 34.97 H new ATOM 0 HH22 ARG A 72 12.314 -7.724 -2.670 1.00 34.97 H new ATOM 1174 N LEU A 73 14.160 -4.351 4.473 1.00 28.93 N ATOM 1175 CA LEU A 73 15.378 -5.093 4.570 1.00 30.76 C ATOM 1176 C LEU A 73 15.296 -6.538 4.215 1.00 32.18 C ATOM 1177 O LEU A 73 14.195 -7.086 4.239 1.00 32.31 O ATOM 1178 CB LEU A 73 16.072 -4.905 5.929 1.00 30.53 C ATOM 1179 CG LEU A 73 16.172 -3.427 6.341 1.00 30.16 C ATOM 1180 CD1 LEU A 73 16.279 -3.356 7.874 1.00 29.11 C ATOM 1181 CD2 LEU A 73 17.369 -2.734 5.669 1.00 29.57 C ATOM 0 H LEU A 73 13.600 -4.362 5.325 1.00 28.93 H new ATOM 0 HA LEU A 73 15.994 -4.649 3.788 1.00 30.76 H new ATOM 0 HB2 LEU A 73 15.522 -5.455 6.693 1.00 30.53 H new ATOM 0 HB3 LEU A 73 17.073 -5.335 5.885 1.00 30.53 H new ATOM 0 HG LEU A 73 15.279 -2.897 6.009 1.00 30.16 H new ATOM 0 HD11 LEU A 73 16.351 -2.314 8.186 1.00 29.11 H new ATOM 0 HD12 LEU A 73 15.394 -3.809 8.322 1.00 29.11 H new ATOM 0 HD13 LEU A 73 17.168 -3.895 8.202 1.00 29.11 H new ATOM 0 HD21 LEU A 73 17.409 -1.691 5.983 1.00 29.57 H new ATOM 0 HD22 LEU A 73 18.291 -3.236 5.961 1.00 29.57 H new ATOM 0 HD23 LEU A 73 17.257 -2.783 4.586 1.00 29.57 H new ATOM 1193 N ARG A 74 16.439 -7.207 3.984 1.00 33.82 N ATOM 1194 CA ARG A 74 16.519 -8.587 3.616 1.00 35.33 C ATOM 1195 C ARG A 74 16.263 -9.538 4.734 1.00 36.22 C ATOM 1196 O ARG A 74 16.788 -9.464 5.844 1.00 36.70 O ATOM 1197 CB ARG A 74 17.838 -8.886 2.885 1.00 36.91 C ATOM 1198 CG ARG A 74 18.014 -10.318 2.374 1.00 38.62 C ATOM 1199 CD ARG A 74 17.007 -10.792 1.324 1.00 39.75 C ATOM 1200 NE ARG A 74 17.049 -9.842 0.177 1.00 41.13 N ATOM 1201 CZ ARG A 74 16.147 -9.938 -0.844 1.00 41.91 C ATOM 1202 NH1 ARG A 74 14.982 -10.633 -0.700 1.00 42.75 N ATOM 1203 NH2 ARG A 74 16.389 -9.220 -1.979 1.00 41.93 N ATOM 0 H ARG A 74 17.354 -6.763 4.058 1.00 33.82 H new ATOM 0 HA ARG A 74 15.697 -8.759 2.922 1.00 35.33 H new ATOM 0 HB2 ARG A 74 17.922 -8.206 2.037 1.00 36.91 H new ATOM 0 HB3 ARG A 74 18.663 -8.658 3.559 1.00 36.91 H new ATOM 0 HG2 ARG A 74 19.015 -10.411 1.954 1.00 38.62 H new ATOM 0 HG3 ARG A 74 17.963 -10.994 3.227 1.00 38.62 H new ATOM 0 HD2 ARG A 74 17.251 -11.801 0.991 1.00 39.75 H new ATOM 0 HD3 ARG A 74 16.004 -10.831 1.749 1.00 39.75 H new ATOM 0 HE ARG A 74 17.760 -9.111 0.154 1.00 41.13 H new ATOM 0 HH11 ARG A 74 14.770 -11.095 0.184 1.00 42.75 H new ATOM 0 HH12 ARG A 74 14.323 -10.691 -1.477 1.00 42.75 H new ATOM 0 HH21 ARG A 74 17.222 -8.636 -2.045 1.00 41.93 H new ATOM 0 HH22 ARG A 74 15.737 -9.268 -2.762 1.00 41.93 H new ATOM 1217 N GLY A 75 15.429 -10.539 4.402 1.00 36.31 N ATOM 1218 CA GLY A 75 15.190 -11.656 5.263 1.00 36.07 C ATOM 1219 C GLY A 75 13.866 -12.310 5.068 1.00 36.16 C ATOM 1220 O GLY A 75 13.701 -13.294 4.348 1.00 36.26 O ATOM 0 H GLY A 75 14.913 -10.574 3.523 1.00 36.31 H new ATOM 0 HA2 GLY A 75 15.974 -12.396 5.104 1.00 36.07 H new ATOM 0 HA3 GLY A 75 15.269 -11.325 6.298 1.00 36.07 H new ATOM 1224 N GLY A 76 12.809 -11.631 5.548 1.00 36.05 N ATOM 1225 CA GLY A 76 11.464 -12.029 5.272 1.00 36.19 C ATOM 1226 C GLY A 76 10.541 -10.824 5.166 1.00 36.20 C ATOM 1227 O GLY A 76 10.941 -9.723 5.632 1.00 36.13 O ATOM 1228 OXT GLY A 76 9.350 -11.006 4.798 1.00 36.27 O ATOM 0 H GLY A 76 12.888 -10.799 6.133 1.00 36.05 H new ATOM 0 HA2 GLY A 76 11.434 -12.596 4.341 1.00 36.19 H new ATOM 0 HA3 GLY A 76 11.110 -12.693 6.061 1.00 36.19 H new TER 1232 GLY A 76