USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=19 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 55 THR OG1 : rot -63:sc= 1.69 USER MOD Set 1.2: A 57 SER OG : rot -28:sc= 0.538 USER MOD Set 2.1: A 22 THR OG1 : rot -50:sc= 1.42 USER MOD Set 2.2: A 25 ASN : amide:sc= 1.86 K(o=3.3,f=-6.4!) USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 4.1: A 6 LYS NZ :NH3+ -109:sc= 0.0783 (180deg=-0.569) USER MOD Set 4.2: A 12 THR OG1 : rot 160:sc= -0.116 USER MOD Single : A 1 MET CE :methyl -178:sc= 0 (180deg=-0.0046) USER MOD Single : A 1 MET N :NH3+ -163:sc= 2.41 (180deg=2.26) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 147:sc= 1.2 (180deg=0.0274) 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+ 174:sc= 1.25 (180deg=1.09) USER MOD Single : A 29 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0215) USER MOD Single : A 31 GLN : amide:sc= -1.03 K(o=-1,f=-2.1) USER MOD Single : A 33 LYS NZ :NH3+ -164:sc=-0.00836 (180deg=-0.385) USER MOD Single : A 40 GLN : amide:sc= -0.004 K(o=-0.004,f=-1) USER MOD Single : A 41 GLN : amide:sc= 0.288 K(o=0.29,f=-1.8!) USER MOD Single : A 48 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.128) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 70:sc= 0.138 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 88:sc= 1.16 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=-0.006) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.921 -7.542 -5.030 1.00 9.67 N ATOM 2 CA MET A 1 11.196 -7.776 -3.557 1.00 10.38 C ATOM 3 C MET A 1 9.841 -7.930 -2.923 1.00 9.62 C ATOM 4 O MET A 1 8.935 -7.273 -3.332 1.00 9.62 O ATOM 5 CB MET A 1 12.006 -6.662 -2.899 1.00 13.77 C ATOM 6 CG MET A 1 11.309 -5.335 -2.655 1.00 16.29 C ATOM 7 SD MET A 1 12.345 -4.340 -1.611 1.00 17.17 S ATOM 8 CE MET A 1 11.040 -3.113 -1.416 1.00 16.11 C ATOM 0 H1 MET A 1 11.790 -7.711 -5.576 1.00 9.67 H new ATOM 0 H2 MET A 1 10.177 -8.194 -5.352 1.00 9.67 H new ATOM 0 H3 MET A 1 10.607 -6.561 -5.173 1.00 9.67 H new ATOM 0 HA MET A 1 11.820 -8.660 -3.423 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.369 -7.032 -1.940 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.882 -6.472 -3.519 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.122 -4.825 -3.600 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.340 -5.497 -2.183 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.405 -2.288 -0.804 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.746 -2.736 -2.395 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.179 -3.572 -0.930 1.00 16.11 H new ATOM 20 N GLN A 2 9.671 -8.920 -2.010 1.00 9.27 N ATOM 21 CA GLN A 2 8.367 -9.098 -1.321 1.00 9.07 C ATOM 22 C GLN A 2 8.043 -8.026 -0.354 1.00 8.72 C ATOM 23 O GLN A 2 8.922 -7.610 0.380 1.00 8.22 O ATOM 24 CB GLN A 2 8.330 -10.378 -0.467 1.00 14.46 C ATOM 25 CG GLN A 2 8.593 -11.653 -1.205 1.00 17.01 C ATOM 26 CD GLN A 2 8.605 -12.850 -0.282 1.00 20.10 C ATOM 27 OE1 GLN A 2 9.518 -12.983 0.546 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.734 -13.834 -0.297 1.00 19.49 N ATOM 0 H GLN A 2 10.394 -9.587 -1.740 1.00 9.27 H new ATOM 0 HA GLN A 2 7.660 -9.112 -2.150 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.066 -10.282 0.332 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.351 -10.449 0.008 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.829 -11.793 -1.970 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.551 -11.583 -1.720 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.948 -13.810 -0.947 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.844 -14.622 0.341 1.00 19.49 H new ATOM 37 N ILE A 3 6.812 -7.525 -0.283 1.00 5.87 N ATOM 38 CA ILE A 3 6.394 -6.723 0.852 1.00 5.07 C ATOM 39 C ILE A 3 4.989 -7.153 1.234 1.00 4.01 C ATOM 40 O ILE A 3 4.284 -7.745 0.415 1.00 4.61 O ATOM 41 CB ILE A 3 6.422 -5.168 0.753 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.739 -4.680 -0.548 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.933 -4.843 0.783 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.450 -3.184 -0.491 1.00 10.83 C ATOM 0 H ILE A 3 6.095 -7.662 -0.995 1.00 5.87 H new ATOM 0 HA ILE A 3 7.167 -6.925 1.593 1.00 5.07 H new ATOM 0 HB ILE A 3 5.875 -4.669 1.553 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.381 -4.897 -1.402 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.809 -5.227 -0.701 1.00 4.72 H new ATOM 0 HG21 ILE A 3 8.074 -3.764 0.718 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.366 -5.211 1.713 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.426 -5.325 -0.062 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.970 -2.870 -1.418 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.788 -2.973 0.349 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.384 -2.638 -0.363 1.00 10.83 H new ATOM 56 N PHE A 4 4.586 -6.962 2.484 1.00 4.55 N ATOM 57 CA PHE A 4 3.411 -7.521 3.046 1.00 4.68 C ATOM 58 C PHE A 4 2.289 -6.544 3.286 1.00 5.30 C ATOM 59 O PHE A 4 2.522 -5.400 3.665 1.00 5.58 O ATOM 60 CB PHE A 4 3.612 -8.255 4.383 1.00 4.83 C ATOM 61 CG PHE A 4 4.881 -9.062 4.337 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.988 -10.148 3.448 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.892 -8.795 5.300 1.00 8.34 C ATOM 64 CE1 PHE A 4 6.134 -10.972 3.474 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.930 -9.680 5.372 1.00 10.61 C ATOM 66 CZ PHE A 4 7.028 -10.812 4.558 1.00 8.90 C ATOM 0 H PHE A 4 5.107 -6.385 3.144 1.00 4.55 H new ATOM 0 HA PHE A 4 3.143 -8.226 2.259 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.658 -7.535 5.200 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.762 -8.908 4.581 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.193 -10.351 2.746 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.842 -7.931 5.946 1.00 8.34 H new ATOM 0 HE1 PHE A 4 6.321 -11.697 2.696 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.713 -9.496 6.093 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.782 -11.560 4.756 1.00 8.90 H new ATOM 76 N VAL A 5 1.007 -6.854 2.921 1.00 4.44 N ATOM 77 CA VAL A 5 -0.104 -5.867 3.038 1.00 3.87 C ATOM 78 C VAL A 5 -1.166 -6.531 3.871 1.00 4.93 C ATOM 79 O VAL A 5 -1.726 -7.586 3.587 1.00 6.84 O ATOM 80 CB VAL A 5 -0.557 -5.447 1.628 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.832 -4.523 1.675 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.509 -4.659 0.848 1.00 9.13 C ATOM 0 H VAL A 5 0.725 -7.762 2.551 1.00 4.44 H new ATOM 0 HA VAL A 5 0.181 -4.938 3.531 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.761 -6.393 1.126 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.120 -4.248 0.660 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.652 -5.059 2.153 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.607 -3.621 2.245 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.120 -4.397 -0.136 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.760 -3.749 1.393 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.403 -5.272 0.733 1.00 9.13 H new ATOM 92 N LYS A 6 -1.376 -5.828 4.977 1.00 6.04 N ATOM 93 CA LYS A 6 -2.173 -6.317 6.033 1.00 6.12 C ATOM 94 C LYS A 6 -3.476 -5.494 6.219 1.00 6.57 C ATOM 95 O LYS A 6 -3.464 -4.287 6.307 1.00 5.76 O ATOM 96 CB LYS A 6 -1.524 -6.365 7.384 1.00 7.45 C ATOM 97 CG LYS A 6 -1.933 -7.496 8.348 1.00 11.12 C ATOM 98 CD LYS A 6 -1.202 -7.416 9.624 1.00 14.54 C ATOM 99 CE LYS A 6 -1.613 -8.508 10.648 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.321 -9.819 9.990 1.00 20.55 N ATOM 0 H LYS A 6 -0.985 -4.901 5.142 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.365 -7.338 5.704 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.446 -6.429 7.234 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.721 -5.416 7.882 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -3.005 -7.442 8.539 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -1.741 -8.461 7.879 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.133 -7.500 9.426 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.368 -6.434 10.067 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.052 -8.404 11.577 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.670 -8.426 10.903 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -2.215 -10.289 9.740 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.762 -9.658 9.128 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.783 -10.423 10.644 1.00 20.55 H new ATOM 114 N THR A 7 -4.610 -6.198 6.129 1.00 7.41 N ATOM 115 CA THR A 7 -5.932 -5.566 6.350 1.00 7.48 C ATOM 116 C THR A 7 -6.166 -5.366 7.862 1.00 8.75 C ATOM 117 O THR A 7 -5.372 -5.765 8.653 1.00 8.58 O ATOM 118 CB THR A 7 -7.134 -6.214 5.755 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.569 -7.369 6.418 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.632 -6.723 4.380 1.00 9.17 C ATOM 0 H THR A 7 -4.648 -7.193 5.908 1.00 7.41 H new ATOM 0 HA THR A 7 -5.847 -4.630 5.798 1.00 7.48 H new ATOM 0 HB THR A 7 -7.954 -5.496 5.770 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.360 -7.728 5.965 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.448 -7.221 3.856 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.280 -5.879 3.786 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.814 -7.428 4.529 1.00 9.17 H new ATOM 128 N LEU A 8 -7.276 -4.770 8.265 1.00 9.84 N ATOM 129 CA LEU A 8 -7.793 -4.621 9.625 1.00 14.15 C ATOM 130 C LEU A 8 -8.240 -5.958 10.176 1.00 17.37 C ATOM 131 O LEU A 8 -8.060 -6.409 11.365 1.00 17.01 O ATOM 132 CB LEU A 8 -8.984 -3.600 9.714 1.00 16.63 C ATOM 133 CG LEU A 8 -8.656 -2.051 9.590 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.832 -1.070 9.871 1.00 19.31 C ATOM 135 CD2 LEU A 8 -7.403 -1.711 10.425 1.00 18.59 C ATOM 0 H LEU A 8 -7.901 -4.335 7.587 1.00 9.84 H new ATOM 0 HA LEU A 8 -6.971 -4.227 10.223 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.698 -3.853 8.930 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.488 -3.758 10.668 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.457 -1.885 8.531 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.485 -0.043 9.755 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.641 -1.261 9.166 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.194 -1.218 10.888 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -7.184 -0.647 10.335 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -7.585 -1.957 11.471 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -6.554 -2.288 10.059 1.00 18.59 H new ATOM 147 N THR A 9 -8.809 -6.721 9.290 1.00 18.33 N ATOM 148 CA THR A 9 -9.383 -8.065 9.573 1.00 19.24 C ATOM 149 C THR A 9 -8.331 -9.121 9.454 1.00 19.48 C ATOM 150 O THR A 9 -8.648 -10.306 9.301 1.00 23.14 O ATOM 151 CB THR A 9 -10.669 -8.322 8.946 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.520 -8.235 7.553 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.641 -7.197 9.355 1.00 19.70 C ATOM 0 H THR A 9 -8.905 -6.445 8.313 1.00 18.33 H new ATOM 0 HA THR A 9 -9.688 -8.095 10.619 1.00 19.24 H new ATOM 0 HB THR A 9 -11.035 -9.304 9.246 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.382 -8.408 7.120 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.613 -7.371 8.894 1.00 19.70 H new ATOM 0 HG22 THR A 9 -11.750 -7.187 10.440 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.248 -6.237 9.021 1.00 19.70 H new ATOM 161 N GLY A 10 -7.088 -8.732 9.560 1.00 19.43 N ATOM 162 CA GLY A 10 -5.964 -9.484 9.964 1.00 18.74 C ATOM 163 C GLY A 10 -5.255 -10.179 8.840 1.00 17.62 C ATOM 164 O GLY A 10 -4.104 -10.622 9.018 1.00 19.74 O ATOM 0 H GLY A 10 -6.827 -7.772 9.337 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.260 -8.822 10.469 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.282 -10.228 10.694 1.00 18.74 H new ATOM 168 N LYS A 11 -5.883 -10.260 7.657 1.00 13.56 N ATOM 169 CA LYS A 11 -5.454 -10.902 6.452 1.00 11.91 C ATOM 170 C LYS A 11 -4.206 -10.298 5.968 1.00 10.18 C ATOM 171 O LYS A 11 -4.101 -9.103 5.838 1.00 9.10 O ATOM 172 CB LYS A 11 -6.589 -10.819 5.414 1.00 13.43 C ATOM 173 CG LYS A 11 -6.266 -11.543 4.107 1.00 16.69 C ATOM 174 CD LYS A 11 -7.487 -11.448 3.215 1.00 17.92 C ATOM 175 CE LYS A 11 -7.175 -11.678 1.742 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.404 -11.679 0.918 1.00 21.93 N ATOM 0 H LYS A 11 -6.797 -9.825 7.532 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.239 -11.954 6.638 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.496 -11.245 5.843 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.799 -9.771 5.199 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.402 -11.090 3.622 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.013 -12.586 4.300 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.225 -12.180 3.542 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.940 -10.464 3.334 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.499 -10.900 1.387 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.656 -12.629 1.624 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.193 -11.286 -0.021 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.752 -12.654 0.815 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.132 -11.098 1.380 1.00 21.93 H new ATOM 190 N THR A 12 -3.239 -11.154 5.595 1.00 9.63 N ATOM 191 CA THR A 12 -1.975 -10.644 5.103 1.00 9.85 C ATOM 192 C THR A 12 -1.697 -11.271 3.764 1.00 11.66 C ATOM 193 O THR A 12 -1.782 -12.488 3.561 1.00 12.33 O ATOM 194 CB THR A 12 -0.832 -10.934 6.082 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.299 -10.879 7.429 1.00 10.91 O ATOM 196 CG2 THR A 12 0.218 -9.888 5.834 1.00 9.63 C ATOM 0 H THR A 12 -3.315 -12.171 5.627 1.00 9.63 H new ATOM 0 HA THR A 12 -2.041 -9.561 5.003 1.00 9.85 H new ATOM 0 HB THR A 12 -0.427 -11.934 5.930 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.677 -11.364 8.011 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.059 -10.049 6.509 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.563 -9.956 4.802 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.205 -8.899 6.011 1.00 9.63 H new ATOM 204 N ILE A 13 -1.435 -10.503 2.700 1.00 10.42 N ATOM 205 CA ILE A 13 -1.269 -10.891 1.332 1.00 11.84 C ATOM 206 C ILE A 13 0.086 -10.428 0.867 1.00 10.55 C ATOM 207 O ILE A 13 0.467 -9.331 1.229 1.00 11.92 O ATOM 208 CB ILE A 13 -2.378 -10.360 0.442 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.494 -8.785 0.392 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.718 -11.028 0.890 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.384 -8.232 -0.723 1.00 16.46 C ATOM 0 H ILE A 13 -1.327 -9.495 2.809 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.332 -11.977 1.261 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.133 -10.628 -0.586 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.879 -8.435 1.350 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.494 -8.367 0.278 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.533 -10.663 0.265 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.638 -12.110 0.786 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.919 -10.777 1.932 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.398 -7.143 -0.671 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.992 -8.545 -1.691 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.398 -8.614 -0.602 1.00 16.46 H new ATOM 223 N THR A 14 0.739 -11.180 -0.017 1.00 9.39 N ATOM 224 CA THR A 14 2.138 -10.862 -0.368 1.00 9.63 C ATOM 225 C THR A 14 2.182 -10.254 -1.751 1.00 11.20 C ATOM 226 O THR A 14 1.735 -10.772 -2.809 1.00 11.63 O ATOM 227 CB THR A 14 3.088 -12.053 -0.358 1.00 10.38 C ATOM 228 OG1 THR A 14 2.902 -12.775 0.857 1.00 16.30 O ATOM 229 CG2 THR A 14 4.569 -11.529 -0.383 1.00 11.66 C ATOM 0 H THR A 14 0.345 -11.991 -0.495 1.00 9.39 H new ATOM 0 HA THR A 14 2.478 -10.175 0.407 1.00 9.63 H new ATOM 0 HB THR A 14 2.892 -12.687 -1.222 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.507 -13.546 0.875 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.255 -12.376 -0.376 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.731 -10.939 -1.285 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.750 -10.908 0.494 1.00 11.66 H new ATOM 237 N LEU A 15 2.816 -9.071 -1.776 1.00 8.29 N ATOM 238 CA LEU A 15 3.050 -8.344 -3.025 1.00 9.03 C ATOM 239 C LEU A 15 4.489 -8.529 -3.511 1.00 8.59 C ATOM 240 O LEU A 15 5.287 -8.987 -2.758 1.00 7.79 O ATOM 241 CB LEU A 15 2.798 -6.915 -2.903 1.00 11.08 C ATOM 242 CG LEU A 15 1.373 -6.574 -2.395 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.178 -5.073 -2.618 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.172 -7.401 -3.018 1.00 15.27 C ATOM 0 H LEU A 15 3.174 -8.601 -0.944 1.00 8.29 H new ATOM 0 HA LEU A 15 2.346 -8.766 -3.743 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.530 -6.483 -2.221 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.950 -6.444 -3.874 1.00 11.08 H new ATOM 0 HG LEU A 15 1.332 -6.864 -1.345 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.186 -4.780 -2.275 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.933 -4.521 -2.058 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.277 -4.847 -3.680 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.767 -7.065 -2.579 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.144 -7.246 -4.097 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.313 -8.461 -2.808 1.00 15.27 H new ATOM 256 N GLU A 16 4.773 -8.111 -4.784 1.00 11.04 N ATOM 257 CA GLU A 16 6.093 -8.213 -5.380 1.00 11.50 C ATOM 258 C GLU A 16 6.354 -6.791 -5.944 1.00 10.13 C ATOM 259 O GLU A 16 5.586 -6.310 -6.763 1.00 9.83 O ATOM 260 CB GLU A 16 5.852 -9.218 -6.606 1.00 17.22 C ATOM 261 CG GLU A 16 7.180 -9.279 -7.455 1.00 23.33 C ATOM 262 CD GLU A 16 8.376 -9.852 -6.773 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.118 -9.015 -6.190 1.00 28.90 O ATOM 264 OE2 GLU A 16 8.694 -11.052 -6.826 1.00 28.86 O ATOM 0 H GLU A 16 4.076 -7.698 -5.403 1.00 11.04 H new ATOM 0 HA GLU A 16 6.903 -8.540 -4.728 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.588 -10.210 -6.239 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.021 -8.875 -7.222 1.00 17.22 H new ATOM 0 HG2 GLU A 16 6.985 -9.865 -8.353 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.424 -8.268 -7.781 1.00 23.33 H new ATOM 271 N VAL A 17 7.383 -6.116 -5.510 1.00 8.99 N ATOM 272 CA VAL A 17 7.608 -4.680 -5.764 1.00 8.85 C ATOM 273 C VAL A 17 9.130 -4.297 -5.904 1.00 8.04 C ATOM 274 O VAL A 17 10.039 -5.115 -5.728 1.00 8.99 O ATOM 275 CB VAL A 17 7.046 -3.762 -4.683 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.554 -4.145 -4.458 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.819 -3.933 -3.407 1.00 10.54 C ATOM 0 H VAL A 17 8.122 -6.543 -4.951 1.00 8.99 H new ATOM 0 HA VAL A 17 7.079 -4.527 -6.705 1.00 8.85 H new ATOM 0 HB VAL A 17 7.128 -2.720 -4.992 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.126 -3.503 -3.688 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.001 -4.015 -5.388 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.489 -5.186 -4.140 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.409 -3.273 -2.642 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.744 -4.967 -3.072 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.866 -3.683 -3.579 1.00 10.54 H new ATOM 287 N GLU A 18 9.472 -3.108 -6.395 1.00 7.29 N ATOM 288 CA GLU A 18 10.816 -2.646 -6.688 1.00 7.08 C ATOM 289 C GLU A 18 10.899 -1.377 -5.891 1.00 6.45 C ATOM 290 O GLU A 18 9.845 -0.764 -5.716 1.00 5.28 O ATOM 291 CB GLU A 18 10.988 -2.390 -8.179 1.00 10.28 C ATOM 292 CG GLU A 18 12.346 -1.798 -8.609 1.00 12.65 C ATOM 293 CD GLU A 18 12.590 -1.916 -10.121 1.00 14.15 C ATOM 294 OE1 GLU A 18 11.891 -1.190 -10.871 1.00 14.33 O ATOM 295 OE2 GLU A 18 13.343 -2.804 -10.552 1.00 18.17 O ATOM 0 H GLU A 18 8.769 -2.401 -6.611 1.00 7.29 H new ATOM 0 HA GLU A 18 11.597 -3.363 -6.434 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.840 -3.331 -8.709 1.00 10.28 H new ATOM 0 HB3 GLU A 18 10.199 -1.713 -8.505 1.00 10.28 H new ATOM 0 HG2 GLU A 18 12.389 -0.748 -8.319 1.00 12.65 H new ATOM 0 HG3 GLU A 18 13.147 -2.309 -8.075 1.00 12.65 H new ATOM 302 N PRO A 19 12.050 -1.002 -5.226 1.00 7.24 N ATOM 303 CA PRO A 19 12.084 0.122 -4.242 1.00 7.07 C ATOM 304 C PRO A 19 11.601 1.533 -4.782 1.00 6.65 C ATOM 305 O PRO A 19 11.236 2.396 -3.998 1.00 6.37 O ATOM 306 CB PRO A 19 13.559 0.126 -3.864 1.00 7.61 C ATOM 307 CG PRO A 19 13.922 -1.378 -3.770 1.00 8.16 C ATOM 308 CD PRO A 19 13.188 -1.903 -4.999 1.00 7.49 C ATOM 0 HA PRO A 19 11.383 -0.031 -3.421 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.163 0.637 -4.614 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.728 0.638 -2.917 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.997 -1.551 -3.820 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.568 -1.835 -2.846 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.848 -1.920 -5.866 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.846 -2.926 -4.839 1.00 7.49 H new ATOM 316 N SER A 20 11.547 1.666 -6.150 1.00 6.80 N ATOM 317 CA SER A 20 11.195 2.883 -6.903 1.00 6.28 C ATOM 318 C SER A 20 9.806 2.780 -7.574 1.00 8.45 C ATOM 319 O SER A 20 9.413 3.656 -8.373 1.00 7.26 O ATOM 320 CB SER A 20 12.228 3.125 -8.008 1.00 8.57 C ATOM 321 OG SER A 20 12.494 1.970 -8.824 1.00 11.13 O ATOM 0 H SER A 20 11.760 0.883 -6.768 1.00 6.80 H new ATOM 0 HA SER A 20 11.179 3.702 -6.184 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.878 3.936 -8.647 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.161 3.458 -7.553 1.00 8.57 H new ATOM 0 HG SER A 20 13.159 2.198 -9.507 1.00 11.13 H new ATOM 327 N ASP A 21 9.018 1.748 -7.268 1.00 7.50 N ATOM 328 CA ASP A 21 7.595 1.678 -7.435 1.00 7.70 C ATOM 329 C ASP A 21 6.993 2.723 -6.530 1.00 7.08 C ATOM 330 O ASP A 21 7.441 2.902 -5.400 1.00 8.11 O ATOM 331 CB ASP A 21 7.036 0.246 -7.108 1.00 11.00 C ATOM 332 CG ASP A 21 7.171 -0.721 -8.320 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.222 -0.254 -9.531 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.228 -1.941 -8.035 1.00 14.36 O ATOM 0 H ASP A 21 9.399 0.889 -6.871 1.00 7.50 H new ATOM 0 HA ASP A 21 7.328 1.868 -8.475 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.572 -0.166 -6.253 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.988 0.323 -6.820 1.00 11.00 H new ATOM 339 N THR A 22 5.980 3.489 -7.124 1.00 5.37 N ATOM 340 CA THR A 22 5.192 4.533 -6.427 1.00 6.01 C ATOM 341 C THR A 22 4.256 3.784 -5.512 1.00 8.01 C ATOM 342 O THR A 22 3.938 2.590 -5.697 1.00 8.11 O ATOM 343 CB THR A 22 4.498 5.582 -7.318 1.00 8.92 C ATOM 344 OG1 THR A 22 3.597 5.033 -8.253 1.00 10.22 O ATOM 345 CG2 THR A 22 5.477 6.598 -8.039 1.00 9.65 C ATOM 0 H THR A 22 5.712 3.375 -8.101 1.00 5.37 H new ATOM 0 HA THR A 22 5.868 5.185 -5.874 1.00 6.01 H new ATOM 0 HB THR A 22 3.922 6.157 -6.593 1.00 8.92 H new ATOM 0 HG1 THR A 22 4.038 4.310 -8.746 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.897 7.296 -8.642 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.044 7.150 -7.290 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.164 6.047 -8.682 1.00 9.65 H new ATOM 353 N ILE A 23 3.657 4.479 -4.484 1.00 8.32 N ATOM 354 CA ILE A 23 2.596 4.016 -3.687 1.00 9.92 C ATOM 355 C ILE A 23 1.340 3.794 -4.564 1.00 10.01 C ATOM 356 O ILE A 23 0.728 2.759 -4.521 1.00 8.71 O ATOM 357 CB ILE A 23 2.329 4.962 -2.531 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.459 5.144 -1.493 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.043 4.687 -1.741 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.110 3.767 -1.077 1.00 12.30 C ATOM 0 H ILE A 23 3.959 5.418 -4.223 1.00 8.32 H new ATOM 0 HA ILE A 23 2.871 3.058 -3.247 1.00 9.92 H new ATOM 0 HB ILE A 23 2.236 5.885 -3.104 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.227 5.798 -1.905 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.061 5.639 -0.607 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.946 5.418 -0.938 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.184 4.763 -2.407 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.085 3.684 -1.316 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.899 3.944 -0.346 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.348 3.122 -0.640 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.533 3.284 -1.958 1.00 12.30 H new ATOM 372 N GLU A 24 1.078 4.691 -5.558 1.00 9.54 N ATOM 373 CA GLU A 24 0.212 4.427 -6.648 1.00 11.81 C ATOM 374 C GLU A 24 0.408 3.031 -7.356 1.00 11.14 C ATOM 375 O GLU A 24 -0.555 2.278 -7.546 1.00 10.62 O ATOM 376 CB GLU A 24 0.295 5.700 -7.543 1.00 19.24 C ATOM 377 CG GLU A 24 -0.241 5.468 -8.977 1.00 27.76 C ATOM 378 CD GLU A 24 -0.592 6.693 -9.752 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.739 7.171 -9.720 1.00 34.80 O ATOM 380 OE2 GLU A 24 0.284 7.086 -10.536 1.00 36.51 O ATOM 0 H GLU A 24 1.492 5.623 -5.586 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.815 4.273 -6.317 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.273 6.504 -7.075 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.332 6.032 -7.598 1.00 19.24 H new ATOM 0 HG2 GLU A 24 0.509 4.910 -9.538 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.127 4.836 -8.914 1.00 27.76 H new ATOM 387 N ASN A 25 1.642 2.685 -7.789 1.00 9.43 N ATOM 388 CA ASN A 25 2.025 1.365 -8.349 1.00 10.96 C ATOM 389 C ASN A 25 1.582 0.264 -7.398 1.00 9.68 C ATOM 390 O ASN A 25 1.028 -0.706 -7.846 1.00 9.33 O ATOM 391 CB ASN A 25 3.511 1.071 -8.649 1.00 16.78 C ATOM 392 CG ASN A 25 4.057 1.904 -9.811 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.739 2.884 -9.592 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.715 1.500 -11.051 1.00 24.70 N ATOM 0 H ASN A 25 2.426 3.337 -7.758 1.00 9.43 H new ATOM 0 HA ASN A 25 1.529 1.395 -9.319 1.00 10.96 H new ATOM 0 HB2 ASN A 25 4.103 1.269 -7.756 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.628 0.012 -8.880 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.032 2.027 -11.865 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.139 0.667 -11.175 1.00 24.70 H new ATOM 401 N VAL A 26 1.882 0.345 -6.101 1.00 6.52 N ATOM 402 CA VAL A 26 1.454 -0.619 -5.115 1.00 5.53 C ATOM 403 C VAL A 26 -0.095 -0.766 -5.057 1.00 4.42 C ATOM 404 O VAL A 26 -0.568 -1.889 -5.058 1.00 3.40 O ATOM 405 CB VAL A 26 2.152 -0.326 -3.802 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.633 -1.286 -2.665 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.616 -0.388 -3.953 1.00 8.12 C ATOM 0 H VAL A 26 2.442 1.103 -5.709 1.00 6.52 H new ATOM 0 HA VAL A 26 1.765 -1.623 -5.404 1.00 5.53 H new ATOM 0 HB VAL A 26 1.906 0.693 -3.504 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.148 -1.057 -1.732 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.560 -1.145 -2.531 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.831 -2.321 -2.944 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.090 -0.174 -2.995 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.906 -1.385 -4.286 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.937 0.348 -4.690 1.00 8.12 H new ATOM 417 N LYS A 27 -0.881 0.364 -5.070 1.00 2.64 N ATOM 418 CA LYS A 27 -2.354 0.283 -5.132 1.00 4.14 C ATOM 419 C LYS A 27 -2.883 -0.528 -6.304 1.00 5.58 C ATOM 420 O LYS A 27 -3.821 -1.337 -6.243 1.00 4.11 O ATOM 421 CB LYS A 27 -3.086 1.631 -5.143 1.00 3.97 C ATOM 422 CG LYS A 27 -2.790 2.437 -3.843 1.00 7.45 C ATOM 423 CD LYS A 27 -3.728 3.686 -3.790 1.00 9.02 C ATOM 424 CE LYS A 27 -3.562 4.620 -2.536 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.325 5.827 -2.582 1.00 15.47 N ATOM 0 H LYS A 27 -0.512 1.314 -5.039 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.574 -0.227 -4.194 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.776 2.210 -6.013 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.159 1.465 -5.236 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.950 1.809 -2.967 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.746 2.750 -3.824 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.558 4.282 -4.687 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.761 3.341 -3.827 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.846 4.061 -1.644 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.508 4.877 -2.429 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.234 6.330 -1.676 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.972 6.432 -3.351 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -5.325 5.599 -2.753 1.00 15.47 H new ATOM 439 N ALA A 28 -2.269 -0.376 -7.485 1.00 6.61 N ATOM 440 CA ALA A 28 -2.560 -1.178 -8.646 1.00 7.74 C ATOM 441 C ALA A 28 -2.380 -2.653 -8.440 1.00 9.17 C ATOM 442 O ALA A 28 -3.217 -3.448 -8.910 1.00 11.45 O ATOM 443 CB ALA A 28 -1.756 -0.798 -9.920 1.00 7.68 C ATOM 0 H ALA A 28 -1.546 0.325 -7.647 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.614 -0.949 -8.801 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.043 -1.456 -10.741 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.971 0.236 -10.191 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.689 -0.907 -9.723 1.00 7.68 H new ATOM 449 N LYS A 29 -1.286 -3.124 -7.773 1.00 8.96 N ATOM 450 CA LYS A 29 -1.116 -4.487 -7.332 1.00 7.90 C ATOM 451 C LYS A 29 -2.047 -5.072 -6.254 1.00 6.92 C ATOM 452 O LYS A 29 -2.379 -6.275 -6.266 1.00 6.87 O ATOM 453 CB LYS A 29 0.330 -4.658 -6.732 1.00 10.28 C ATOM 454 CG LYS A 29 1.341 -4.094 -7.719 1.00 14.94 C ATOM 455 CD LYS A 29 2.732 -3.947 -7.111 1.00 19.69 C ATOM 456 CE LYS A 29 3.582 -2.920 -7.821 1.00 22.63 C ATOM 457 NZ LYS A 29 3.862 -3.357 -9.197 1.00 24.98 N ATOM 0 H LYS A 29 -0.493 -2.528 -7.535 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.348 -5.027 -8.250 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.406 -4.139 -5.776 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.537 -5.711 -6.540 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.396 -4.747 -8.590 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.997 -3.121 -8.070 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.636 -3.668 -6.062 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.238 -4.912 -7.139 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.069 -1.959 -7.834 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.517 -2.775 -7.280 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.516 -2.686 -9.648 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.294 -4.303 -9.180 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.974 -3.392 -9.738 1.00 24.98 H new ATOM 471 N ILE A 30 -2.569 -4.174 -5.314 1.00 4.57 N ATOM 472 CA ILE A 30 -3.660 -4.475 -4.466 1.00 5.58 C ATOM 473 C ILE A 30 -4.947 -4.627 -5.233 1.00 7.26 C ATOM 474 O ILE A 30 -5.787 -5.481 -4.938 1.00 9.46 O ATOM 475 CB ILE A 30 -3.779 -3.431 -3.324 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.555 -3.496 -2.435 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.043 -3.688 -2.424 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.326 -2.264 -1.565 1.00 2.00 C ATOM 0 H ILE A 30 -2.195 -3.235 -5.177 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.463 -5.443 -4.006 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.870 -2.452 -3.795 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.640 -4.369 -1.788 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.676 -3.648 -3.062 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.089 -2.935 -1.637 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.943 -3.629 -3.036 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.974 -4.679 -1.975 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.427 -2.405 -0.965 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.204 -1.387 -2.201 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.183 -2.119 -0.907 1.00 2.00 H new ATOM 490 N GLN A 31 -5.194 -3.786 -6.253 1.00 7.06 N ATOM 491 CA GLN A 31 -6.423 -3.770 -7.145 1.00 8.67 C ATOM 492 C GLN A 31 -6.495 -5.090 -7.977 1.00 10.90 C ATOM 493 O GLN A 31 -7.543 -5.708 -8.031 1.00 9.63 O ATOM 494 CB GLN A 31 -6.526 -2.545 -8.071 1.00 9.12 C ATOM 495 CG GLN A 31 -7.868 -2.458 -8.855 1.00 10.76 C ATOM 496 CD GLN A 31 -7.949 -1.129 -9.636 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.870 -0.308 -9.538 1.00 14.48 O ATOM 498 NE2 GLN A 31 -6.946 -0.909 -10.493 1.00 14.76 N ATOM 0 H GLN A 31 -4.528 -3.057 -6.510 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.278 -3.697 -6.473 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.405 -1.640 -7.475 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.701 -2.570 -8.783 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.949 -3.298 -9.545 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.707 -2.532 -8.163 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.187 -1.585 -10.574 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -6.940 -0.065 -11.066 1.00 14.76 H new ATOM 507 N ASP A 32 -5.356 -5.580 -8.517 1.00 10.93 N ATOM 508 CA ASP A 32 -5.401 -6.897 -9.199 1.00 14.01 C ATOM 509 C ASP A 32 -5.846 -7.978 -8.288 1.00 14.04 C ATOM 510 O ASP A 32 -6.765 -8.736 -8.637 1.00 13.39 O ATOM 511 CB ASP A 32 -3.986 -7.353 -9.658 1.00 18.01 C ATOM 512 CG ASP A 32 -3.332 -6.403 -10.769 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.968 -6.274 -11.808 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.182 -6.004 -10.552 1.00 25.17 O ATOM 0 H ASP A 32 -4.446 -5.119 -8.500 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.086 -6.752 -10.034 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.327 -7.390 -8.791 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -4.051 -8.367 -10.052 1.00 18.01 H new ATOM 519 N LYS A 33 -5.210 -8.038 -7.092 1.00 14.22 N ATOM 520 CA LYS A 33 -5.499 -9.112 -6.133 1.00 14.00 C ATOM 521 C LYS A 33 -6.850 -9.015 -5.431 1.00 12.37 C ATOM 522 O LYS A 33 -7.671 -9.888 -5.434 1.00 12.17 O ATOM 523 CB LYS A 33 -4.397 -9.307 -5.100 1.00 18.62 C ATOM 524 CG LYS A 33 -3.051 -9.833 -5.630 1.00 24.00 C ATOM 525 CD LYS A 33 -2.145 -10.241 -4.503 1.00 27.61 C ATOM 526 CE LYS A 33 -0.749 -10.591 -5.045 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.844 -11.662 -6.001 1.00 30.06 N ATOM 0 H LYS A 33 -4.509 -7.366 -6.780 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.545 -9.992 -6.774 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.220 -8.353 -4.604 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.759 -9.999 -4.340 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.224 -10.685 -6.288 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.566 -9.062 -6.229 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.069 -9.432 -3.777 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.566 -11.100 -3.981 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.302 -9.714 -5.513 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.094 -10.883 -4.224 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.099 -12.072 -6.157 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.485 -12.396 -5.638 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.214 -11.293 -6.900 1.00 30.06 H new ATOM 541 N GLU A 34 -7.220 -7.818 -4.850 1.00 10.11 N ATOM 542 CA GLU A 34 -8.363 -7.754 -3.915 1.00 10.07 C ATOM 543 C GLU A 34 -9.643 -7.178 -4.506 1.00 9.32 C ATOM 544 O GLU A 34 -10.718 -7.201 -3.895 1.00 11.61 O ATOM 545 CB GLU A 34 -7.987 -7.017 -2.603 1.00 14.77 C ATOM 546 CG GLU A 34 -7.044 -7.881 -1.635 1.00 18.75 C ATOM 547 CD GLU A 34 -7.909 -9.002 -1.023 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.748 -8.699 -0.156 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.722 -10.190 -1.322 1.00 25.19 O ATOM 0 H GLU A 34 -6.752 -6.927 -5.016 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.589 -8.796 -3.690 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.482 -6.083 -2.851 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.900 -6.754 -2.069 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.207 -8.303 -2.192 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.621 -7.253 -0.851 1.00 18.75 H new ATOM 556 N GLY A 35 -9.557 -6.462 -5.650 1.00 7.22 N ATOM 557 CA GLY A 35 -10.783 -5.936 -6.265 1.00 6.29 C ATOM 558 C GLY A 35 -11.027 -4.532 -5.804 1.00 6.93 C ATOM 559 O GLY A 35 -11.932 -3.858 -6.310 1.00 7.41 O ATOM 0 H GLY A 35 -8.691 -6.245 -6.143 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.694 -5.960 -7.351 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.632 -6.567 -6.001 1.00 6.29 H new ATOM 563 N ILE A 36 -10.314 -3.994 -4.845 1.00 5.86 N ATOM 564 CA ILE A 36 -10.565 -2.746 -4.192 1.00 6.07 C ATOM 565 C ILE A 36 -9.972 -1.549 -4.977 1.00 6.36 C ATOM 566 O ILE A 36 -8.753 -1.583 -5.018 1.00 6.18 O ATOM 567 CB ILE A 36 -10.002 -2.663 -2.770 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.525 -3.800 -1.930 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.175 -1.309 -2.054 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.760 -4.047 -0.598 1.00 9.49 C ATOM 0 H ILE A 36 -9.483 -4.457 -4.478 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.653 -2.692 -4.151 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.923 -2.754 -2.892 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.572 -3.607 -1.698 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.493 -4.714 -2.524 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.740 -1.367 -1.056 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.672 -0.529 -2.625 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.236 -1.073 -1.974 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.213 -4.885 -0.068 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.717 -4.277 -0.815 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.813 -3.153 0.023 1.00 9.49 H new ATOM 582 N PRO A 37 -10.631 -0.554 -5.514 1.00 8.65 N ATOM 583 CA PRO A 37 -10.004 0.501 -6.301 1.00 9.18 C ATOM 584 C PRO A 37 -8.988 1.381 -5.616 1.00 9.85 C ATOM 585 O PRO A 37 -9.232 1.653 -4.443 1.00 8.51 O ATOM 586 CB PRO A 37 -11.193 1.337 -6.794 1.00 11.42 C ATOM 587 CG PRO A 37 -12.374 0.469 -6.801 1.00 9.27 C ATOM 588 CD PRO A 37 -12.106 -0.497 -5.656 1.00 8.33 C ATOM 0 HA PRO A 37 -9.393 0.036 -7.075 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.353 2.196 -6.142 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.999 1.727 -7.793 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.291 1.036 -6.642 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.483 -0.054 -7.751 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.575 -0.151 -4.735 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.517 -1.483 -5.872 1.00 8.33 H new ATOM 596 N PRO A 38 -7.892 1.889 -6.130 1.00 8.71 N ATOM 597 CA PRO A 38 -6.979 2.816 -5.455 1.00 9.08 C ATOM 598 C PRO A 38 -7.530 3.949 -4.630 1.00 9.28 C ATOM 599 O PRO A 38 -7.006 4.302 -3.613 1.00 6.50 O ATOM 600 CB PRO A 38 -6.114 3.364 -6.630 1.00 10.31 C ATOM 601 CG PRO A 38 -6.067 2.273 -7.708 1.00 10.81 C ATOM 602 CD PRO A 38 -7.446 1.709 -7.583 1.00 12.00 C ATOM 0 HA PRO A 38 -6.468 2.260 -4.669 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.546 4.281 -7.030 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.109 3.608 -6.286 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.873 2.679 -8.701 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.295 1.529 -7.512 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.131 2.220 -8.259 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.454 0.654 -7.858 1.00 12.00 H new ATOM 610 N ASP A 39 -8.657 4.525 -5.065 1.00 11.20 N ATOM 611 CA ASP A 39 -9.343 5.604 -4.305 1.00 14.96 C ATOM 612 C ASP A 39 -10.338 5.060 -3.309 1.00 13.99 C ATOM 613 O ASP A 39 -11.164 5.805 -2.686 1.00 13.75 O ATOM 614 CB ASP A 39 -10.087 6.537 -5.233 1.00 24.16 C ATOM 615 CG ASP A 39 -9.113 7.161 -6.173 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.323 7.953 -5.611 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.063 6.823 -7.396 1.00 35.55 O ATOM 0 H ASP A 39 -9.121 4.270 -5.937 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.555 6.139 -3.774 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.848 5.989 -5.788 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.603 7.307 -4.659 1.00 24.16 H new ATOM 622 N GLN A 40 -10.244 3.737 -3.026 1.00 11.60 N ATOM 623 CA GLN A 40 -10.866 3.105 -1.909 1.00 10.76 C ATOM 624 C GLN A 40 -9.835 2.682 -0.880 1.00 8.01 C ATOM 625 O GLN A 40 -10.184 2.179 0.218 1.00 8.96 O ATOM 626 CB GLN A 40 -11.820 1.937 -2.192 1.00 11.14 C ATOM 627 CG GLN A 40 -13.243 2.415 -2.451 1.00 14.85 C ATOM 628 CD GLN A 40 -14.144 1.304 -2.786 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.556 0.471 -2.010 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.736 1.299 -4.015 1.00 18.16 N ATOM 0 H GLN A 40 -9.710 3.089 -3.606 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.517 3.892 -1.528 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.462 1.377 -3.056 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.816 1.252 -1.344 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.618 2.932 -1.568 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.240 3.138 -3.267 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.444 1.971 -4.725 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.471 0.623 -4.224 1.00 18.16 H new ATOM 639 N GLN A 41 -8.529 2.902 -1.176 1.00 6.52 N ATOM 640 CA GLN A 41 -7.364 2.523 -0.372 1.00 3.87 C ATOM 641 C GLN A 41 -6.745 3.718 0.292 1.00 4.79 C ATOM 642 O GLN A 41 -6.581 4.735 -0.285 1.00 6.34 O ATOM 643 CB GLN A 41 -6.357 1.770 -1.202 1.00 4.20 C ATOM 644 CG GLN A 41 -6.906 0.453 -1.897 1.00 3.20 C ATOM 645 CD GLN A 41 -5.813 -0.016 -2.803 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.648 -0.077 -2.531 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.154 -0.477 -3.987 1.00 7.13 N ATOM 0 H GLN A 41 -8.257 3.378 -2.036 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.708 1.855 0.418 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.975 2.437 -1.974 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.513 1.502 -0.566 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.152 -0.307 -1.155 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.818 0.658 -2.458 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.130 -0.455 -4.281 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.442 -0.857 -4.611 1.00 7.13 H new ATOM 656 N ARG A 42 -6.498 3.521 1.561 1.00 5.73 N ATOM 657 CA ARG A 42 -5.512 4.209 2.350 1.00 6.97 C ATOM 658 C ARG A 42 -4.448 3.199 2.775 1.00 7.15 C ATOM 659 O ARG A 42 -4.755 2.013 2.934 1.00 7.33 O ATOM 660 CB ARG A 42 -6.153 4.907 3.600 1.00 13.23 C ATOM 661 CG ARG A 42 -6.979 6.156 3.207 1.00 21.27 C ATOM 662 CD ARG A 42 -8.022 6.606 4.283 1.00 26.14 C ATOM 663 NE ARG A 42 -8.574 7.840 3.762 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.732 8.343 4.219 1.00 34.32 C ATOM 665 NH1 ARG A 42 -10.508 7.679 5.067 1.00 35.30 N ATOM 666 NH2 ARG A 42 -10.144 9.512 3.711 1.00 36.39 N ATOM 0 H ARG A 42 -7.015 2.830 2.105 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.060 4.999 1.751 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.795 4.197 4.122 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.366 5.197 4.296 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.295 6.983 3.013 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.503 5.951 2.274 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.797 5.853 4.423 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.549 6.761 5.253 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.070 8.339 3.029 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -10.231 6.753 5.394 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -11.381 8.095 5.392 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.583 9.986 3.003 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -11.018 9.928 4.032 1.00 36.39 H new ATOM 680 N LEU A 43 -3.156 3.607 2.736 1.00 4.65 N ATOM 681 CA LEU A 43 -1.956 2.811 2.928 1.00 3.51 C ATOM 682 C LEU A 43 -1.057 3.597 3.922 1.00 5.56 C ATOM 683 O LEU A 43 -0.706 4.764 3.737 1.00 4.19 O ATOM 684 CB LEU A 43 -1.126 2.422 1.666 1.00 3.74 C ATOM 685 CG LEU A 43 -1.899 1.579 0.581 1.00 6.32 C ATOM 686 CD1 LEU A 43 -1.094 1.287 -0.626 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.408 0.278 1.167 1.00 6.41 C ATOM 0 H LEU A 43 -2.926 4.584 2.553 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.299 1.842 3.291 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.759 3.335 1.198 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.252 1.855 1.987 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.736 2.204 0.270 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.690 0.704 -1.328 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.791 2.222 -1.096 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.208 0.719 -0.344 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.938 -0.285 0.398 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.566 -0.310 1.532 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.087 0.492 1.993 1.00 6.41 H new ATOM 699 N ILE A 44 -0.666 2.913 4.978 1.00 4.58 N ATOM 700 CA ILE A 44 -0.068 3.359 6.154 1.00 5.55 C ATOM 701 C ILE A 44 1.197 2.553 6.557 1.00 5.46 C ATOM 702 O ILE A 44 1.223 1.315 6.367 1.00 6.04 O ATOM 703 CB ILE A 44 -1.029 3.281 7.374 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.155 4.352 7.305 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.274 3.443 8.732 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.462 3.923 6.572 1.00 13.90 C ATOM 0 H ILE A 44 -0.792 1.901 5.001 1.00 4.58 H new ATOM 0 HA ILE A 44 0.202 4.389 5.923 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.474 2.287 7.326 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.412 4.646 8.323 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -1.757 5.237 6.809 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.987 3.382 9.554 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.466 2.650 8.834 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.226 4.411 8.757 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.174 4.748 6.586 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.231 3.661 5.540 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.896 3.060 7.077 1.00 13.90 H new ATOM 718 N PHE A 45 2.216 3.153 7.012 1.00 6.75 N ATOM 719 CA PHE A 45 3.417 2.453 7.462 1.00 4.70 C ATOM 720 C PHE A 45 4.098 3.234 8.625 1.00 6.34 C ATOM 721 O PHE A 45 4.394 4.430 8.584 1.00 5.45 O ATOM 722 CB PHE A 45 4.389 2.322 6.182 1.00 5.51 C ATOM 723 CG PHE A 45 5.710 1.788 6.405 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.836 0.435 6.628 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.812 2.635 6.574 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.087 -0.095 7.048 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.083 2.122 6.897 1.00 6.64 C ATOM 728 CZ PHE A 45 8.220 0.697 7.251 1.00 6.84 C ATOM 0 H PHE A 45 2.275 4.168 7.098 1.00 6.75 H new ATOM 0 HA PHE A 45 3.177 1.464 7.853 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.891 1.693 5.444 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.496 3.311 5.737 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.989 -0.220 6.485 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.685 3.701 6.454 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.165 -1.159 7.218 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.950 2.766 6.886 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.140 0.290 7.643 1.00 6.84 H new ATOM 738 N ALA A 46 4.366 2.588 9.772 1.00 6.53 N ATOM 739 CA ALA A 46 4.808 3.193 11.036 1.00 7.15 C ATOM 740 C ALA A 46 3.937 4.340 11.444 1.00 9.00 C ATOM 741 O ALA A 46 4.413 5.327 11.877 1.00 11.15 O ATOM 742 CB ALA A 46 6.347 3.504 10.950 1.00 8.99 C ATOM 0 H ALA A 46 4.275 1.575 9.844 1.00 6.53 H new ATOM 0 HA ALA A 46 4.685 2.487 11.857 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.680 3.953 11.886 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.896 2.579 10.776 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.533 4.196 10.129 1.00 8.99 H new ATOM 748 N GLY A 47 2.618 4.158 11.427 1.00 9.35 N ATOM 749 CA GLY A 47 1.677 5.121 12.056 1.00 11.68 C ATOM 750 C GLY A 47 1.439 6.402 11.239 1.00 11.14 C ATOM 751 O GLY A 47 0.781 7.359 11.641 1.00 13.93 O ATOM 0 H GLY A 47 2.164 3.357 10.988 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.720 4.624 12.216 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.061 5.397 13.038 1.00 11.68 H new ATOM 755 N LYS A 48 1.952 6.472 10.008 1.00 10.47 N ATOM 756 CA LYS A 48 1.934 7.584 9.062 1.00 8.82 C ATOM 757 C LYS A 48 1.370 7.112 7.766 1.00 7.68 C ATOM 758 O LYS A 48 1.704 5.984 7.285 1.00 6.47 O ATOM 759 CB LYS A 48 3.307 8.182 8.824 1.00 9.74 C ATOM 760 CG LYS A 48 3.962 8.904 10.074 1.00 14.14 C ATOM 761 CD LYS A 48 4.767 10.159 9.774 1.00 16.32 C ATOM 762 CE LYS A 48 6.181 9.920 9.324 1.00 20.04 C ATOM 763 NZ LYS A 48 6.229 9.366 7.956 1.00 23.92 N ATOM 0 H LYS A 48 2.439 5.668 9.612 1.00 10.47 H new ATOM 0 HA LYS A 48 1.315 8.369 9.497 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.977 7.389 8.492 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.235 8.901 8.008 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.169 9.164 10.775 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.613 8.191 10.580 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.248 10.728 9.002 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.788 10.781 10.669 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.738 10.857 9.358 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.672 9.233 10.013 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.213 9.356 7.620 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 5.855 8.396 7.961 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 5.653 9.956 7.322 1.00 23.92 H new ATOM 777 N GLN A 49 0.406 7.865 7.109 1.00 8.89 N ATOM 778 CA GLN A 49 -0.270 7.572 5.852 1.00 7.18 C ATOM 779 C GLN A 49 0.638 7.927 4.659 1.00 8.23 C ATOM 780 O GLN A 49 1.426 8.863 4.731 1.00 9.70 O ATOM 781 CB GLN A 49 -1.637 8.288 5.782 1.00 11.67 C ATOM 782 CG GLN A 49 -2.584 7.751 4.686 1.00 15.82 C ATOM 783 CD GLN A 49 -3.943 8.458 4.634 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.874 8.218 5.433 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.100 9.445 3.711 1.00 20.67 N ATOM 0 H GLN A 49 0.084 8.749 7.503 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.471 6.502 5.800 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.131 8.196 6.749 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.468 9.351 5.610 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.096 7.853 3.717 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.746 6.686 4.851 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.349 9.652 3.053 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.969 9.978 3.677 1.00 20.67 H new ATOM 794 N LEU A 50 0.628 7.099 3.572 1.00 6.51 N ATOM 795 CA LEU A 50 1.661 7.149 2.523 1.00 7.41 C ATOM 796 C LEU A 50 1.094 7.694 1.210 1.00 8.27 C ATOM 797 O LEU A 50 -0.028 7.355 0.852 1.00 8.34 O ATOM 798 CB LEU A 50 2.367 5.795 2.209 1.00 7.13 C ATOM 799 CG LEU A 50 2.824 4.990 3.439 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.495 3.712 2.877 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.721 5.836 4.350 1.00 9.11 C ATOM 0 H LEU A 50 -0.090 6.393 3.411 1.00 6.51 H new ATOM 0 HA LEU A 50 2.414 7.814 2.946 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.687 5.177 1.623 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.236 5.994 1.582 1.00 7.13 H new ATOM 0 HG LEU A 50 1.997 4.704 4.089 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.845 3.092 3.702 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.772 3.153 2.283 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.341 3.991 2.249 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.029 5.242 5.211 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.603 6.157 3.796 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.169 6.712 4.692 1.00 9.11 H new ATOM 813 N GLU A 51 1.695 8.739 0.519 1.00 9.43 N ATOM 814 CA GLU A 51 1.037 9.431 -0.547 1.00 11.90 C ATOM 815 C GLU A 51 1.385 8.781 -1.867 1.00 11.49 C ATOM 816 O GLU A 51 2.450 8.158 -2.037 1.00 9.88 O ATOM 817 CB GLU A 51 1.339 10.994 -0.636 1.00 16.56 C ATOM 818 CG GLU A 51 0.976 11.840 0.608 1.00 26.06 C ATOM 819 CD GLU A 51 -0.501 12.126 0.759 1.00 29.86 C ATOM 820 OE1 GLU A 51 -1.367 11.513 0.027 1.00 32.13 O ATOM 821 OE2 GLU A 51 -0.793 13.062 1.531 1.00 33.44 O ATOM 0 H GLU A 51 2.634 9.082 0.720 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.027 9.350 -0.324 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.402 11.125 -0.839 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.799 11.398 -1.492 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.326 11.321 1.500 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.514 12.787 0.558 1.00 26.06 H new ATOM 828 N ASP A 52 0.373 8.868 -2.774 1.00 12.71 N ATOM 829 CA ASP A 52 0.266 8.116 -4.001 1.00 16.56 C ATOM 830 C ASP A 52 1.463 8.321 -4.974 1.00 15.83 C ATOM 831 O ASP A 52 2.052 7.387 -5.444 1.00 17.21 O ATOM 832 CB ASP A 52 -1.023 8.538 -4.705 1.00 21.05 C ATOM 833 CG ASP A 52 -2.221 8.167 -3.942 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.597 8.867 -2.977 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.834 7.103 -4.298 1.00 25.82 O ATOM 0 H ASP A 52 -0.415 9.502 -2.638 1.00 12.71 H new ATOM 0 HA ASP A 52 0.266 7.059 -3.733 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.013 9.617 -4.860 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.065 8.075 -5.691 1.00 21.05 H new ATOM 840 N GLY A 53 1.890 9.567 -5.197 1.00 15.00 N ATOM 841 CA GLY A 53 2.924 9.979 -6.126 1.00 11.77 C ATOM 842 C GLY A 53 4.315 9.809 -5.607 1.00 11.10 C ATOM 843 O GLY A 53 5.240 10.078 -6.340 1.00 11.25 O ATOM 0 H GLY A 53 1.491 10.361 -4.696 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.819 9.406 -7.047 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.769 11.027 -6.383 1.00 11.77 H new ATOM 847 N ARG A 54 4.531 9.298 -4.346 1.00 8.53 N ATOM 848 CA ARG A 54 5.793 9.003 -3.730 1.00 9.05 C ATOM 849 C ARG A 54 6.240 7.537 -3.895 1.00 8.96 C ATOM 850 O ARG A 54 5.375 6.706 -4.221 1.00 11.60 O ATOM 851 CB ARG A 54 5.678 9.298 -2.250 1.00 7.97 C ATOM 852 CG ARG A 54 4.846 10.592 -1.897 1.00 9.62 C ATOM 853 CD ARG A 54 5.493 11.903 -2.282 1.00 12.20 C ATOM 854 NE ARG A 54 4.555 13.004 -1.998 1.00 18.23 N ATOM 855 CZ ARG A 54 4.340 13.536 -0.811 1.00 22.08 C ATOM 856 NH1 ARG A 54 4.989 13.192 0.269 1.00 25.50 N ATOM 857 NH2 ARG A 54 3.328 14.437 -0.687 1.00 23.38 N ATOM 0 H ARG A 54 3.750 9.082 -3.727 1.00 8.53 H new ATOM 0 HA ARG A 54 6.541 9.622 -4.226 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.218 8.441 -1.758 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.681 9.403 -1.836 1.00 7.97 H new ATOM 0 HG2 ARG A 54 3.876 10.526 -2.390 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.657 10.601 -0.823 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.419 12.044 -1.724 1.00 12.20 H new ATOM 0 HD3 ARG A 54 5.756 11.896 -3.340 1.00 12.20 H new ATOM 0 HE ARG A 54 4.029 13.386 -2.784 1.00 18.23 H new ATOM 0 HH11 ARG A 54 5.710 12.472 0.223 1.00 25.50 H new ATOM 0 HH12 ARG A 54 4.774 13.643 1.158 1.00 25.50 H new ATOM 0 HH21 ARG A 54 2.762 14.683 -1.499 1.00 23.38 H new ATOM 0 HH22 ARG A 54 3.136 14.867 0.218 1.00 23.38 H new ATOM 871 N THR A 55 7.531 7.227 -3.752 1.00 9.05 N ATOM 872 CA THR A 55 8.071 5.896 -3.950 1.00 9.03 C ATOM 873 C THR A 55 8.260 5.186 -2.638 1.00 8.15 C ATOM 874 O THR A 55 8.205 5.831 -1.558 1.00 5.91 O ATOM 875 CB THR A 55 9.435 5.916 -4.685 1.00 11.15 C ATOM 876 OG1 THR A 55 10.429 6.524 -3.944 1.00 11.95 O ATOM 877 CG2 THR A 55 9.264 6.747 -5.982 1.00 11.71 C ATOM 0 H THR A 55 8.238 7.914 -3.490 1.00 9.05 H new ATOM 0 HA THR A 55 7.342 5.368 -4.565 1.00 9.03 H new ATOM 0 HB THR A 55 9.725 4.882 -4.872 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.197 7.465 -3.796 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.211 6.778 -6.521 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.503 6.286 -6.612 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.958 7.762 -5.726 1.00 11.71 H new ATOM 885 N LEU A 56 8.482 3.840 -2.625 1.00 6.91 N ATOM 886 CA LEU A 56 8.829 3.094 -1.418 1.00 8.29 C ATOM 887 C LEU A 56 10.159 3.599 -0.824 1.00 8.05 C ATOM 888 O LEU A 56 10.312 3.740 0.381 1.00 10.17 O ATOM 889 CB LEU A 56 8.795 1.520 -1.695 1.00 6.60 C ATOM 890 CG LEU A 56 7.425 0.937 -2.180 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.444 -0.451 -2.764 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.386 0.935 -0.981 1.00 8.64 C ATOM 0 H LEU A 56 8.421 3.258 -3.461 1.00 6.91 H new ATOM 0 HA LEU A 56 8.076 3.277 -0.652 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.552 1.287 -2.444 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.083 1.004 -0.779 1.00 6.60 H new ATOM 0 HG LEU A 56 7.144 1.601 -2.997 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.434 -0.735 -3.060 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.097 -0.470 -3.637 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.815 -1.154 -2.019 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.435 0.528 -1.324 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.771 0.320 -0.167 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.238 1.955 -0.626 1.00 8.64 H new ATOM 904 N SER A 57 11.132 3.980 -1.693 1.00 8.92 N ATOM 905 CA SER A 57 12.361 4.605 -1.346 1.00 9.00 C ATOM 906 C SER A 57 12.340 5.899 -0.547 1.00 9.44 C ATOM 907 O SER A 57 13.187 6.166 0.315 1.00 10.91 O ATOM 908 CB SER A 57 13.428 4.553 -2.476 1.00 10.32 C ATOM 909 OG SER A 57 13.174 5.560 -3.443 1.00 13.59 O ATOM 0 H SER A 57 11.040 3.836 -2.699 1.00 8.92 H new ATOM 0 HA SER A 57 12.701 3.935 -0.556 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.423 4.690 -2.052 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.416 3.572 -2.951 1.00 10.32 H new ATOM 0 HG SER A 57 12.215 5.761 -3.461 1.00 13.59 H new ATOM 915 N ASP A 58 11.370 6.789 -0.795 1.00 9.11 N ATOM 916 CA ASP A 58 11.061 8.027 -0.067 1.00 7.91 C ATOM 917 C ASP A 58 10.733 7.806 1.405 1.00 9.12 C ATOM 918 O ASP A 58 11.227 8.607 2.223 1.00 8.61 O ATOM 919 CB ASP A 58 9.850 8.723 -0.725 1.00 8.41 C ATOM 920 CG ASP A 58 10.237 9.341 -2.036 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.168 10.156 -1.971 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.673 9.049 -3.140 1.00 11.70 O ATOM 0 H ASP A 58 10.728 6.650 -1.575 1.00 9.11 H new ATOM 0 HA ASP A 58 11.961 8.639 -0.117 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.050 7.999 -0.881 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.459 9.491 -0.057 1.00 8.41 H new ATOM 927 N TYR A 59 9.975 6.718 1.745 1.00 7.97 N ATOM 928 CA TYR A 59 9.591 6.347 3.078 1.00 8.45 C ATOM 929 C TYR A 59 10.526 5.296 3.600 1.00 10.98 C ATOM 930 O TYR A 59 10.389 4.808 4.747 1.00 12.95 O ATOM 931 CB TYR A 59 8.109 5.806 3.023 1.00 7.94 C ATOM 932 CG TYR A 59 7.110 6.879 2.632 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.824 7.898 3.543 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.301 6.809 1.446 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.918 8.928 3.239 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.490 7.907 1.085 1.00 6.52 C ATOM 937 CZ TYR A 59 5.291 9.002 1.948 1.00 6.76 C ATOM 938 OH TYR A 59 4.373 9.973 1.540 1.00 7.63 O ATOM 0 H TYR A 59 9.617 6.071 1.042 1.00 7.97 H new ATOM 0 HA TYR A 59 9.644 7.204 3.750 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.052 4.985 2.309 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.838 5.400 3.998 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.312 7.894 4.506 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.313 5.920 0.833 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.690 9.674 3.986 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.008 7.907 0.119 1.00 6.52 H new ATOM 0 HH TYR A 59 4.830 10.834 1.440 1.00 7.63 H new ATOM 948 N ASN A 60 11.493 4.975 2.728 1.00 12.38 N ATOM 949 CA ASN A 60 12.603 4.025 3.055 1.00 13.94 C ATOM 950 C ASN A 60 12.213 2.546 3.397 1.00 14.16 C ATOM 951 O ASN A 60 12.755 1.844 4.224 1.00 14.26 O ATOM 952 CB ASN A 60 13.479 4.578 4.212 1.00 19.23 C ATOM 953 CG ASN A 60 14.268 5.826 3.775 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.991 6.953 4.179 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.372 5.572 3.057 1.00 24.09 N ATOM 0 H ASN A 60 11.542 5.354 1.782 1.00 12.38 H new ATOM 0 HA ASN A 60 13.144 3.965 2.110 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.845 4.827 5.063 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.172 3.806 4.546 1.00 19.23 H new ATOM 0 HD21 ASN A 60 16.017 6.328 2.828 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.567 4.622 2.740 1.00 24.09 H new ATOM 962 N ILE A 61 11.132 2.132 2.708 1.00 11.08 N ATOM 963 CA ILE A 61 10.491 0.839 3.005 1.00 11.78 C ATOM 964 C ILE A 61 11.304 -0.272 2.391 1.00 13.74 C ATOM 965 O ILE A 61 11.607 -0.398 1.210 1.00 14.60 O ATOM 966 CB ILE A 61 9.060 0.756 2.460 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.086 1.678 3.223 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.505 -0.661 2.254 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.687 1.803 2.497 1.00 11.42 C ATOM 0 H ILE A 61 10.692 2.663 1.956 1.00 11.08 H new ATOM 0 HA ILE A 61 10.445 0.742 4.090 1.00 11.78 H new ATOM 0 HB ILE A 61 9.144 1.141 1.444 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.937 1.291 4.231 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.530 2.668 3.324 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.488 -0.601 1.866 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.133 -1.198 1.543 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.499 -1.192 3.206 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.036 2.462 3.072 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.831 2.216 1.499 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.228 0.817 2.419 1.00 11.42 H new ATOM 981 N GLN A 62 11.779 -1.135 3.355 1.00 13.97 N ATOM 982 CA GLN A 62 12.637 -2.263 2.947 1.00 15.52 C ATOM 983 C GLN A 62 11.892 -3.501 2.416 1.00 13.94 C ATOM 984 O GLN A 62 10.700 -3.596 2.587 1.00 12.15 O ATOM 985 CB GLN A 62 13.457 -2.721 4.157 1.00 19.53 C ATOM 986 CG GLN A 62 14.517 -1.700 4.528 1.00 26.38 C ATOM 987 CD GLN A 62 15.225 -2.204 5.783 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.089 -3.074 5.638 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.691 -1.783 6.929 1.00 32.71 N ATOM 0 H GLN A 62 11.587 -1.065 4.354 1.00 13.97 H new ATOM 0 HA GLN A 62 13.241 -1.878 2.125 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.794 -2.884 5.007 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.932 -3.677 3.935 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.228 -1.573 3.712 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.063 -0.726 4.710 1.00 26.38 H new ATOM 0 HE21 GLN A 62 13.979 -1.052 6.922 1.00 32.71 H new ATOM 0 HE22 GLN A 62 14.994 -2.191 7.813 1.00 32.71 H new ATOM 998 N LYS A 63 12.663 -4.489 1.942 1.00 11.73 N ATOM 999 CA LYS A 63 12.147 -5.827 1.700 1.00 11.97 C ATOM 1000 C LYS A 63 11.607 -6.491 3.003 1.00 10.41 C ATOM 1001 O LYS A 63 12.138 -6.235 4.105 1.00 9.59 O ATOM 1002 CB LYS A 63 13.250 -6.821 1.126 1.00 13.73 C ATOM 1003 CG LYS A 63 14.520 -6.985 1.987 1.00 16.98 C ATOM 1004 CD LYS A 63 15.318 -8.213 1.573 1.00 20.19 C ATOM 1005 CE LYS A 63 16.548 -8.448 2.371 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.381 -9.087 3.680 1.00 25.97 N ATOM 0 H LYS A 63 13.652 -4.377 1.720 1.00 11.73 H new ATOM 0 HA LYS A 63 11.350 -5.679 0.971 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.794 -7.802 0.994 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.547 -6.472 0.137 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.143 -6.096 1.892 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.241 -7.068 3.037 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.676 -9.091 1.652 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.595 -8.113 0.523 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.224 -9.063 1.778 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.041 -7.488 2.523 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.310 -9.195 4.135 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.769 -8.497 4.279 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.946 -10.023 3.556 1.00 25.97 H new ATOM 1020 N GLU A 64 10.538 -7.288 2.788 1.00 10.04 N ATOM 1021 CA GLU A 64 9.688 -7.986 3.718 1.00 10.94 C ATOM 1022 C GLU A 64 9.258 -7.060 4.845 1.00 9.74 C ATOM 1023 O GLU A 64 9.278 -7.398 6.033 1.00 9.42 O ATOM 1024 CB GLU A 64 10.404 -9.253 4.301 1.00 18.31 C ATOM 1025 CG GLU A 64 10.870 -10.281 3.218 1.00 24.16 C ATOM 1026 CD GLU A 64 11.198 -11.685 3.715 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.399 -12.356 4.444 1.00 32.61 O ATOM 1028 OE2 GLU A 64 12.319 -12.222 3.373 1.00 31.72 O ATOM 0 H GLU A 64 10.231 -7.465 1.831 1.00 10.04 H new ATOM 0 HA GLU A 64 8.802 -8.317 3.176 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.271 -8.933 4.879 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.727 -9.753 4.993 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.088 -10.360 2.462 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.753 -9.879 2.722 1.00 24.16 H new ATOM 1035 N SER A 65 8.821 -5.892 4.448 1.00 6.85 N ATOM 1036 CA SER A 65 8.165 -4.946 5.349 1.00 6.90 C ATOM 1037 C SER A 65 6.643 -5.076 5.309 1.00 4.72 C ATOM 1038 O SER A 65 6.194 -5.509 4.297 1.00 3.91 O ATOM 1039 CB SER A 65 8.457 -3.521 4.892 1.00 7.28 C ATOM 1040 OG SER A 65 9.787 -3.225 5.058 1.00 10.56 O ATOM 0 H SER A 65 8.905 -5.558 3.488 1.00 6.85 H new ATOM 0 HA SER A 65 8.542 -5.161 6.349 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.181 -3.405 3.844 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.848 -2.818 5.461 1.00 7.28 H new ATOM 0 HG SER A 65 10.284 -3.492 4.257 1.00 10.56 H new ATOM 1046 N THR A 66 5.947 -4.750 6.428 1.00 4.48 N ATOM 1047 CA THR A 66 4.495 -4.800 6.491 1.00 3.80 C ATOM 1048 C THR A 66 3.861 -3.421 6.361 1.00 4.60 C ATOM 1049 O THR A 66 4.211 -2.560 7.119 1.00 5.33 O ATOM 1050 CB THR A 66 3.926 -5.453 7.715 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.495 -6.778 7.888 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.466 -5.740 7.442 1.00 3.40 C ATOM 0 H THR A 66 6.389 -4.449 7.297 1.00 4.48 H new ATOM 0 HA THR A 66 4.243 -5.427 5.636 1.00 3.80 H new ATOM 0 HB THR A 66 4.115 -4.804 8.570 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.117 -7.194 8.691 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.020 -6.217 8.315 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.945 -4.806 7.232 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.380 -6.404 6.582 1.00 3.40 H new ATOM 1060 N LEU A 67 3.012 -3.292 5.325 1.00 4.17 N ATOM 1061 CA LEU A 67 2.279 -2.095 5.022 1.00 3.85 C ATOM 1062 C LEU A 67 0.836 -2.336 5.517 1.00 3.80 C ATOM 1063 O LEU A 67 0.278 -3.439 5.470 1.00 5.54 O ATOM 1064 CB LEU A 67 2.091 -1.905 3.504 1.00 7.18 C ATOM 1065 CG LEU A 67 3.309 -1.323 2.719 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.683 -2.020 2.968 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.983 -1.096 1.247 1.00 11.66 C ATOM 0 H LEU A 67 2.827 -4.051 4.670 1.00 4.17 H new ATOM 0 HA LEU A 67 2.810 -1.252 5.463 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.834 -2.871 3.068 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.237 -1.247 3.346 1.00 7.18 H new ATOM 0 HG LEU A 67 3.475 -0.341 3.163 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.453 -1.531 2.370 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.942 -1.946 4.024 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.615 -3.070 2.683 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.858 -0.691 0.739 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.702 -2.043 0.786 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.155 -0.392 1.162 1.00 11.66 H new ATOM 1079 N HIS A 68 0.121 -1.293 6.007 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.173 -1.488 6.670 1.00 4.17 C ATOM 1081 C HIS A 68 -2.309 -0.880 5.744 1.00 5.32 C ATOM 1082 O HIS A 68 -2.431 0.309 5.550 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.203 -1.039 8.158 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.071 -1.678 8.903 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.274 -1.353 9.015 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.208 -2.848 9.508 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.884 -2.341 9.744 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.970 -3.281 10.110 1.00 16.30 N ATOM 0 H HIS A 68 0.423 -0.320 5.952 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.368 -2.555 6.774 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.126 0.046 8.222 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.153 -1.318 8.613 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.133 -3.405 9.532 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.935 -2.369 9.991 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.114 -4.108 10.689 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.122 -1.713 5.175 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.150 -1.499 4.207 1.00 3.97 C ATOM 1098 C LEU A 69 -5.418 -1.107 4.873 1.00 5.07 C ATOM 1099 O LEU A 69 -5.969 -1.830 5.675 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.394 -2.729 3.245 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.658 -2.694 2.389 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.705 -1.456 1.556 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.782 -3.987 1.513 1.00 9.96 C ATOM 0 H LEU A 69 -3.070 -2.703 5.416 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.797 -0.686 3.573 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.535 -2.815 2.579 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.419 -3.635 3.851 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.519 -2.671 3.057 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.615 -1.456 0.956 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.698 -0.580 2.205 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.836 -1.427 0.898 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.691 -3.935 0.914 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.917 -4.064 0.854 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.824 -4.863 2.161 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.946 0.047 4.563 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.120 0.567 5.208 1.00 6.26 C ATOM 1117 C VAL A 70 -8.184 0.939 4.120 1.00 9.22 C ATOM 1118 O VAL A 70 -7.907 1.661 3.195 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.826 1.815 6.022 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.062 2.607 6.438 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.971 1.443 7.251 1.00 8.54 C ATOM 0 H VAL A 70 -5.565 0.661 3.843 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.488 -0.207 5.882 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.272 2.485 5.365 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.757 3.480 7.015 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.603 2.930 5.549 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.709 1.977 7.048 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.761 2.340 7.833 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.514 0.728 7.869 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.033 0.998 6.920 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.460 0.478 4.306 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.566 0.753 3.349 1.00 16.06 C ATOM 1133 C LEU A 71 -11.125 2.168 3.604 1.00 18.09 C ATOM 1134 O LEU A 71 -11.236 2.630 4.727 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.608 -0.403 3.393 1.00 17.10 C ATOM 1136 CG LEU A 71 -12.901 -0.408 2.552 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -14.137 0.389 3.141 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -12.701 -0.062 1.102 1.00 19.57 C ATOM 0 H LEU A 71 -9.741 -0.084 5.110 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.211 0.765 2.319 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.069 -1.314 3.134 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.917 -0.500 4.434 1.00 17.10 H new ATOM 0 HG LEU A 71 -13.174 -1.461 2.619 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -14.982 0.308 2.457 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -14.413 -0.030 4.109 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.868 1.438 3.263 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -13.661 -0.089 0.586 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -12.274 0.938 1.022 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -12.023 -0.783 0.646 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.446 2.893 2.513 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.928 4.285 2.471 1.00 25.83 C ATOM 1152 C ARG A 72 -13.375 4.388 2.013 1.00 27.74 C ATOM 1153 O ARG A 72 -13.697 3.792 1.028 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.128 5.129 1.465 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.392 6.614 1.391 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.210 7.323 0.683 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.483 8.822 0.720 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.879 9.702 -0.047 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.873 9.343 -0.854 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -10.260 10.972 0.059 1.00 35.02 N ATOM 0 H ARG A 72 -11.370 2.494 1.578 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.813 4.647 3.493 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.070 4.992 1.687 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.302 4.713 0.473 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.318 6.801 0.848 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.523 7.020 2.394 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.270 7.093 1.184 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.116 6.976 -0.346 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.179 9.164 1.382 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.563 8.372 -0.881 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.417 10.041 -1.442 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -10.995 11.231 0.717 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.817 11.687 -0.518 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.249 5.165 2.693 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.620 5.487 2.272 1.00 30.76 C ATOM 1176 C LEU A 73 -15.703 6.788 1.488 1.00 32.18 C ATOM 1177 O LEU A 73 -14.793 7.636 1.627 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.596 5.590 3.505 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.867 4.144 4.087 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.921 4.341 5.134 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.434 3.124 3.018 1.00 29.11 C ATOM 0 H LEU A 73 -14.003 5.598 3.583 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.923 4.665 1.624 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.161 6.227 4.275 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.535 6.053 3.201 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.930 3.722 4.450 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -18.167 3.381 5.588 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.550 5.021 5.901 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.815 4.765 4.676 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.595 2.155 3.490 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -18.379 3.497 2.624 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.719 3.016 2.203 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.693 7.024 0.624 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.702 8.290 -0.153 1.00 35.33 C ATOM 1195 C ARG A 74 -16.823 9.601 0.731 1.00 36.22 C ATOM 1196 O ARG A 74 -16.082 10.569 0.623 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.904 8.200 -1.129 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.591 7.312 -2.338 1.00 38.62 C ATOM 1199 CD ARG A 74 -18.683 7.405 -3.438 1.00 39.75 C ATOM 1200 NE ARG A 74 -18.311 6.355 -4.477 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.694 6.555 -5.659 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -17.216 7.690 -6.074 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -17.589 5.441 -6.396 1.00 41.93 N ATOM 0 H ARG A 74 -17.473 6.393 0.441 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.744 8.385 -0.664 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.771 7.803 -0.602 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -18.169 9.200 -1.472 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.629 7.602 -2.759 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.496 6.277 -2.010 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -19.673 7.213 -3.024 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -18.710 8.401 -3.880 1.00 39.75 H new ATOM 0 HE ARG A 74 -18.557 5.391 -4.253 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -17.294 8.521 -5.488 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -16.763 7.750 -6.986 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -17.959 4.559 -6.042 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -17.139 5.475 -7.311 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.673 9.496 1.786 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.786 10.472 2.920 1.00 36.07 C ATOM 1219 C GLY A 75 -16.687 10.234 3.939 1.00 36.16 C ATOM 1220 O GLY A 75 -16.572 11.021 4.858 1.00 36.26 O ATOM 0 H GLY A 75 -18.319 8.712 1.881 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -17.721 11.491 2.538 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.761 10.372 3.398 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.825 9.233 3.796 1.00 36.05 N ATOM 1225 CA GLY A 76 -14.737 9.064 4.772 1.00 36.19 C ATOM 1226 C GLY A 76 -13.431 9.831 4.566 1.00 36.20 C ATOM 1227 O GLY A 76 -12.477 9.551 5.316 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.391 10.692 3.620 1.00 0.00 O ATOM 0 H GLY A 76 -15.848 8.544 3.044 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -15.128 9.338 5.752 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -14.492 8.003 4.812 1.00 36.19 H new TER 1232 GLY A 76