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= 0.463 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -175:sc= -0.0207 (180deg=-0.0547) USER MOD Single : A 1 MET N :NH3+ 168:sc= 2.38 (180deg=2.05) USER MOD Single : A 2 GLN : amide:sc= 1.24 K(o=1.2,f=-0.83) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -142:sc= 0.98 (180deg=-0.284) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -56:sc= 0.0349 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.231 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 27 LYS NZ :NH3+ -161:sc= 1.52 (180deg=1.14) USER MOD Single : A 29 LYS NZ :NH3+ -109:sc= 0.92 (180deg=-0.101) USER MOD Single : A 31 GLN : amide:sc= -0.176 X(o=-0.18,f=-0.34) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.323 K(o=-0.32,f=-4.4!) USER MOD Single : A 41 GLN : amide:sc= 1.6 K(o=1.6,f=-2) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc=-0.00409 X(o=-0.0041,f=0) USER MOD Single : A 55 THR OG1 : rot -33:sc= 1.24 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 60:sc= 0.416 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=-0.18) USER MOD Single : A 63 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.258) USER MOD Single : A 65 SER OG : rot 71:sc= 1.19 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0854 X(o=-0.085,f=-0.0021) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.462 -7.205 -4.452 1.00 9.67 N ATOM 2 CA MET A 1 11.443 -7.602 -3.071 1.00 10.38 C ATOM 3 C MET A 1 9.974 -7.902 -2.715 1.00 9.62 C ATOM 4 O MET A 1 9.046 -7.352 -3.331 1.00 9.62 O ATOM 5 CB MET A 1 12.064 -6.587 -2.153 1.00 13.77 C ATOM 6 CG MET A 1 11.204 -5.318 -1.968 1.00 16.29 C ATOM 7 SD MET A 1 12.121 -3.947 -1.263 1.00 17.17 S ATOM 8 CE MET A 1 10.641 -3.063 -0.950 1.00 16.11 C ATOM 0 H1 MET A 1 12.391 -6.800 -4.684 1.00 9.67 H new ATOM 0 H2 MET A 1 11.286 -8.035 -5.054 1.00 9.67 H new ATOM 0 H3 MET A 1 10.722 -6.493 -4.619 1.00 9.67 H new ATOM 0 HA MET A 1 12.061 -8.489 -2.931 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.235 -7.046 -1.179 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.040 -6.301 -2.547 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.797 -5.018 -2.934 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.356 -5.551 -1.323 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.883 -2.071 -0.568 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.072 -2.967 -1.875 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.045 -3.600 -0.212 1.00 16.11 H new ATOM 20 N GLN A 2 9.826 -8.714 -1.692 1.00 9.27 N ATOM 21 CA GLN A 2 8.511 -8.996 -1.114 1.00 9.07 C ATOM 22 C GLN A 2 8.111 -7.925 -0.131 1.00 8.72 C ATOM 23 O GLN A 2 8.859 -7.671 0.826 1.00 8.22 O ATOM 24 CB GLN A 2 8.295 -10.377 -0.409 1.00 14.46 C ATOM 25 CG GLN A 2 8.968 -11.595 -0.998 1.00 17.01 C ATOM 26 CD GLN A 2 8.579 -11.776 -2.469 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.435 -12.101 -2.710 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.498 -11.457 -3.403 1.00 19.49 N ATOM 0 H GLN A 2 10.599 -9.198 -1.234 1.00 9.27 H new ATOM 0 HA GLN A 2 7.886 -9.022 -2.007 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.630 -10.279 0.624 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.223 -10.571 -0.380 1.00 14.46 H new ATOM 0 HG2 GLN A 2 10.050 -11.494 -0.913 1.00 17.01 H new ATOM 0 HG3 GLN A 2 8.685 -12.482 -0.431 1.00 17.01 H new ATOM 0 HE21 GLN A 2 10.442 -11.193 -3.120 1.00 19.49 H new ATOM 0 HE22 GLN A 2 9.249 -11.480 -4.392 1.00 19.49 H new ATOM 37 N ILE A 3 6.959 -7.332 -0.330 1.00 5.87 N ATOM 38 CA ILE A 3 6.254 -6.544 0.639 1.00 5.07 C ATOM 39 C ILE A 3 5.108 -7.372 1.155 1.00 4.01 C ATOM 40 O ILE A 3 4.639 -8.276 0.523 1.00 4.61 O ATOM 41 CB ILE A 3 5.695 -5.105 0.250 1.00 6.55 C ATOM 42 CG1 ILE A 3 4.799 -5.229 -0.959 1.00 4.72 C ATOM 43 CG2 ILE A 3 6.892 -4.170 0.227 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.168 -3.868 -1.173 1.00 10.83 C ATOM 0 H ILE A 3 6.466 -7.392 -1.221 1.00 5.87 H new ATOM 0 HA ILE A 3 7.032 -6.299 1.362 1.00 5.07 H new ATOM 0 HB ILE A 3 5.013 -4.642 0.964 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.371 -5.533 -1.836 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.035 -5.989 -0.798 1.00 4.72 H new ATOM 0 HG21 ILE A 3 6.563 -3.165 -0.036 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.360 -4.153 1.211 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.613 -4.520 -0.511 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.508 -3.905 -2.040 1.00 10.83 H new ATOM 0 HD12 ILE A 3 3.592 -3.591 -0.290 1.00 10.83 H new ATOM 0 HD13 ILE A 3 4.949 -3.127 -1.343 1.00 10.83 H new ATOM 56 N PHE A 4 4.530 -7.030 2.307 1.00 4.55 N ATOM 57 CA PHE A 4 3.369 -7.600 2.893 1.00 4.68 C ATOM 58 C PHE A 4 2.395 -6.419 2.950 1.00 5.30 C ATOM 59 O PHE A 4 2.718 -5.425 3.588 1.00 5.58 O ATOM 60 CB PHE A 4 3.464 -8.271 4.265 1.00 4.83 C ATOM 61 CG PHE A 4 4.506 -9.412 4.142 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.318 -10.575 3.274 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.684 -9.408 4.913 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.226 -11.659 3.341 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.662 -10.439 4.822 1.00 10.61 C ATOM 66 CZ PHE A 4 6.383 -11.585 4.082 1.00 8.90 C ATOM 0 H PHE A 4 4.913 -6.281 2.884 1.00 4.55 H new ATOM 0 HA PHE A 4 3.084 -8.458 2.284 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.768 -7.552 5.025 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.494 -8.666 4.569 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.488 -10.606 2.584 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.852 -8.592 5.600 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.005 -12.566 2.797 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.613 -10.333 5.323 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.074 -12.415 4.090 1.00 8.90 H new ATOM 76 N VAL A 5 1.211 -6.597 2.382 1.00 4.44 N ATOM 77 CA VAL A 5 0.165 -5.626 2.701 1.00 3.87 C ATOM 78 C VAL A 5 -0.811 -6.321 3.590 1.00 4.93 C ATOM 79 O VAL A 5 -1.280 -7.402 3.266 1.00 6.84 O ATOM 80 CB VAL A 5 -0.516 -5.172 1.371 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.621 -4.197 1.811 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.517 -4.440 0.442 1.00 9.13 C ATOM 0 H VAL A 5 0.956 -7.348 1.741 1.00 4.44 H new ATOM 0 HA VAL A 5 0.560 -4.742 3.201 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.907 -6.015 0.802 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.152 -3.829 0.933 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.321 -4.713 2.468 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.174 -3.357 2.344 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.023 -4.132 -0.479 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.909 -3.562 0.955 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.337 -5.118 0.205 1.00 9.13 H new ATOM 92 N LYS A 6 -1.139 -5.743 4.721 1.00 6.04 N ATOM 93 CA LYS A 6 -1.950 -6.412 5.672 1.00 6.12 C ATOM 94 C LYS A 6 -3.214 -5.700 5.961 1.00 6.57 C ATOM 95 O LYS A 6 -3.267 -4.507 6.348 1.00 5.76 O ATOM 96 CB LYS A 6 -1.144 -6.682 6.883 1.00 7.45 C ATOM 97 CG LYS A 6 -1.666 -7.747 7.802 1.00 11.12 C ATOM 98 CD LYS A 6 -0.796 -7.841 9.096 1.00 14.54 C ATOM 99 CE LYS A 6 -1.285 -8.915 9.984 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.247 -9.118 11.031 1.00 20.55 N ATOM 0 H LYS A 6 -0.847 -4.804 4.993 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.274 -7.363 5.249 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.138 -6.962 6.570 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.055 -5.755 7.449 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.700 -7.528 8.069 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -1.666 -8.708 7.288 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.243 -8.031 8.827 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.819 -6.888 9.625 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.239 -8.639 10.434 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.452 -9.834 9.422 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.552 -9.870 11.681 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.650 -9.392 10.582 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.112 -8.234 11.562 1.00 20.55 H new ATOM 114 N THR A 7 -4.294 -6.404 5.673 1.00 7.41 N ATOM 115 CA THR A 7 -5.601 -5.778 5.774 1.00 7.48 C ATOM 116 C THR A 7 -6.097 -5.527 7.150 1.00 8.75 C ATOM 117 O THR A 7 -5.630 -6.107 8.146 1.00 8.58 O ATOM 118 CB THR A 7 -6.723 -6.437 4.937 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.089 -7.745 5.501 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.240 -6.645 3.490 1.00 9.17 C ATOM 0 H THR A 7 -4.296 -7.380 5.376 1.00 7.41 H new ATOM 0 HA THR A 7 -5.376 -4.809 5.328 1.00 7.48 H new ATOM 0 HB THR A 7 -7.592 -5.779 4.954 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.801 -8.147 4.960 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.034 -7.109 2.905 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.981 -5.682 3.051 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.363 -7.292 3.489 1.00 9.17 H new ATOM 128 N LEU A 8 -7.138 -4.720 7.267 1.00 9.84 N ATOM 129 CA LEU A 8 -7.834 -4.290 8.508 1.00 14.15 C ATOM 130 C LEU A 8 -8.402 -5.489 9.304 1.00 17.37 C ATOM 131 O LEU A 8 -8.257 -5.585 10.520 1.00 17.01 O ATOM 132 CB LEU A 8 -8.985 -3.300 8.188 1.00 16.63 C ATOM 133 CG LEU A 8 -9.564 -2.668 9.473 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.647 -1.572 10.019 1.00 19.31 C ATOM 135 CD2 LEU A 8 -10.993 -2.161 9.207 1.00 18.59 C ATOM 0 H LEU A 8 -7.567 -4.305 6.440 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.085 -3.792 9.124 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.617 -2.514 7.529 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.776 -3.822 7.650 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.619 -3.431 10.249 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.084 -1.149 10.923 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -7.671 -1.997 10.253 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.531 -0.788 9.271 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.396 -1.716 10.117 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.972 -1.412 8.415 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -11.624 -2.995 8.900 1.00 18.59 H new ATOM 147 N THR A 9 -8.989 -6.480 8.606 1.00 18.33 N ATOM 148 CA THR A 9 -9.599 -7.705 9.171 1.00 19.24 C ATOM 149 C THR A 9 -8.509 -8.759 9.326 1.00 19.48 C ATOM 150 O THR A 9 -8.793 -9.923 9.711 1.00 23.14 O ATOM 151 CB THR A 9 -10.772 -8.279 8.352 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.598 -8.287 6.916 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.944 -7.397 8.615 1.00 19.70 C ATOM 0 H THR A 9 -9.055 -6.450 7.589 1.00 18.33 H new ATOM 0 HA THR A 9 -10.032 -7.425 10.131 1.00 19.24 H new ATOM 0 HB THR A 9 -10.875 -9.319 8.661 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.394 -8.671 6.492 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.806 -7.761 8.056 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.173 -7.404 9.681 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.711 -6.379 8.301 1.00 19.70 H new ATOM 161 N GLY A 10 -7.223 -8.420 9.088 1.00 19.43 N ATOM 162 CA GLY A 10 -6.115 -9.325 9.281 1.00 18.74 C ATOM 163 C GLY A 10 -5.583 -10.250 8.209 1.00 17.62 C ATOM 164 O GLY A 10 -4.906 -11.226 8.530 1.00 19.74 O ATOM 0 H GLY A 10 -6.943 -7.498 8.754 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.272 -8.711 9.599 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.384 -9.960 10.125 1.00 18.74 H new ATOM 168 N LYS A 11 -5.831 -10.067 6.891 1.00 13.56 N ATOM 169 CA LYS A 11 -5.131 -10.923 5.931 1.00 11.91 C ATOM 170 C LYS A 11 -3.763 -10.341 5.434 1.00 10.18 C ATOM 171 O LYS A 11 -3.683 -9.150 5.094 1.00 9.10 O ATOM 172 CB LYS A 11 -6.018 -11.135 4.697 1.00 13.43 C ATOM 173 CG LYS A 11 -5.359 -12.064 3.636 1.00 16.69 C ATOM 174 CD LYS A 11 -6.393 -12.270 2.502 1.00 17.92 C ATOM 175 CE LYS A 11 -6.540 -11.103 1.586 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.638 -11.348 0.584 1.00 21.93 N ATOM 0 H LYS A 11 -6.470 -9.378 6.495 1.00 13.56 H new ATOM 0 HA LYS A 11 -4.923 -11.853 6.460 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -6.970 -11.564 5.009 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.237 -10.169 4.242 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.445 -11.615 3.246 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.081 -13.019 4.081 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.103 -13.142 1.916 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.363 -12.492 2.947 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.762 -10.206 2.164 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.600 -10.922 1.066 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.359 -10.957 -0.339 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.802 -12.371 0.492 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.512 -10.885 0.906 1.00 21.93 H new ATOM 190 N THR A 12 -2.688 -11.188 5.475 1.00 9.63 N ATOM 191 CA THR A 12 -1.441 -10.771 4.852 1.00 9.85 C ATOM 192 C THR A 12 -1.458 -11.107 3.355 1.00 11.66 C ATOM 193 O THR A 12 -1.777 -12.218 3.007 1.00 12.33 O ATOM 194 CB THR A 12 -0.136 -11.468 5.388 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.019 -11.397 6.756 1.00 10.91 O ATOM 196 CG2 THR A 12 1.102 -10.750 4.926 1.00 9.63 C ATOM 0 H THR A 12 -2.678 -12.109 5.913 1.00 9.63 H new ATOM 0 HA THR A 12 -1.397 -9.707 5.084 1.00 9.85 H new ATOM 0 HB THR A 12 -0.219 -12.491 5.022 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.806 -11.845 7.037 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.984 -11.259 5.315 1.00 9.63 H new ATOM 0 HG22 THR A 12 1.136 -10.747 3.837 1.00 9.63 H new ATOM 0 HG23 THR A 12 1.085 -9.723 5.291 1.00 9.63 H new ATOM 204 N ILE A 13 -1.101 -10.146 2.465 1.00 10.42 N ATOM 205 CA ILE A 13 -0.938 -10.322 1.070 1.00 11.84 C ATOM 206 C ILE A 13 0.484 -10.072 0.674 1.00 10.55 C ATOM 207 O ILE A 13 0.988 -8.978 0.837 1.00 11.92 O ATOM 208 CB ILE A 13 -1.790 -9.343 0.205 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.215 -9.261 0.929 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.849 -10.004 -1.182 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.155 -8.380 0.191 1.00 16.46 C ATOM 0 H ILE A 13 -0.918 -9.186 2.758 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.260 -11.347 0.884 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.405 -8.329 0.099 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.641 -10.261 1.009 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.086 -8.887 1.945 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.433 -9.379 -1.858 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.838 -10.118 -1.574 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.318 -10.984 -1.098 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.111 -8.350 0.713 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.741 -7.373 0.133 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.304 -8.769 -0.816 1.00 16.46 H new ATOM 223 N THR A 14 1.164 -11.110 0.039 1.00 9.39 N ATOM 224 CA THR A 14 2.573 -11.058 -0.423 1.00 9.63 C ATOM 225 C THR A 14 2.634 -10.505 -1.824 1.00 11.20 C ATOM 226 O THR A 14 1.879 -10.986 -2.709 1.00 11.63 O ATOM 227 CB THR A 14 3.300 -12.395 -0.266 1.00 10.38 C ATOM 228 OG1 THR A 14 3.135 -13.132 0.917 1.00 16.30 O ATOM 229 CG2 THR A 14 4.816 -12.233 -0.433 1.00 11.66 C ATOM 0 H THR A 14 0.720 -12.007 -0.157 1.00 9.39 H new ATOM 0 HA THR A 14 3.120 -10.375 0.227 1.00 9.63 H new ATOM 0 HB THR A 14 2.806 -12.963 -1.055 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.383 -12.577 1.686 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.301 -13.202 -0.315 1.00 11.66 H new ATOM 0 HG22 THR A 14 5.033 -11.837 -1.425 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.194 -11.544 0.323 1.00 11.66 H new ATOM 237 N LEU A 15 3.530 -9.549 -2.142 1.00 8.29 N ATOM 238 CA LEU A 15 3.557 -8.846 -3.393 1.00 9.03 C ATOM 239 C LEU A 15 4.997 -8.617 -3.757 1.00 8.59 C ATOM 240 O LEU A 15 5.879 -8.487 -2.916 1.00 7.79 O ATOM 241 CB LEU A 15 2.883 -7.473 -3.326 1.00 11.08 C ATOM 242 CG LEU A 15 1.368 -7.306 -2.949 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.924 -5.867 -3.100 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.408 -8.257 -3.776 1.00 15.27 C ATOM 0 H LEU A 15 4.266 -9.253 -1.501 1.00 8.29 H new ATOM 0 HA LEU A 15 3.017 -9.451 -4.121 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.452 -6.878 -2.611 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.016 -7.010 -4.304 1.00 11.08 H new ATOM 0 HG LEU A 15 1.288 -7.602 -1.903 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.129 -5.781 -2.832 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.518 -5.232 -2.443 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.063 -5.550 -4.134 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.624 -8.091 -3.466 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.507 -8.039 -4.839 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.679 -9.297 -3.592 1.00 15.27 H new ATOM 256 N GLU A 16 5.253 -8.533 -5.080 1.00 11.04 N ATOM 257 CA GLU A 16 6.613 -8.247 -5.575 1.00 11.50 C ATOM 258 C GLU A 16 6.846 -6.872 -6.188 1.00 10.13 C ATOM 259 O GLU A 16 6.272 -6.578 -7.194 1.00 9.83 O ATOM 260 CB GLU A 16 6.912 -9.356 -6.600 1.00 17.22 C ATOM 261 CG GLU A 16 8.356 -9.309 -7.242 1.00 23.33 C ATOM 262 CD GLU A 16 9.391 -9.795 -6.367 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.451 -11.025 -6.077 1.00 28.90 O ATOM 264 OE2 GLU A 16 10.283 -8.923 -6.049 1.00 28.86 O ATOM 0 H GLU A 16 4.551 -8.656 -5.810 1.00 11.04 H new ATOM 0 HA GLU A 16 7.286 -8.233 -4.717 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.779 -10.323 -6.114 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.174 -9.297 -7.400 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.357 -9.901 -8.157 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.585 -8.282 -7.527 1.00 23.33 H new ATOM 271 N VAL A 17 7.653 -6.050 -5.519 1.00 8.99 N ATOM 272 CA VAL A 17 7.764 -4.654 -5.855 1.00 8.85 C ATOM 273 C VAL A 17 9.238 -4.332 -5.764 1.00 8.04 C ATOM 274 O VAL A 17 10.022 -5.097 -5.245 1.00 8.99 O ATOM 275 CB VAL A 17 6.986 -3.793 -4.802 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.523 -4.200 -4.807 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.542 -4.161 -3.378 1.00 10.54 C ATOM 0 H VAL A 17 8.239 -6.342 -4.737 1.00 8.99 H new ATOM 0 HA VAL A 17 7.353 -4.442 -6.842 1.00 8.85 H new ATOM 0 HB VAL A 17 7.100 -2.734 -5.034 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.977 -3.604 -4.076 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.102 -4.033 -5.799 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.438 -5.256 -4.550 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.019 -3.577 -2.621 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.385 -5.223 -3.189 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.608 -3.939 -3.335 1.00 10.54 H new ATOM 287 N GLU A 18 9.735 -3.155 -6.181 1.00 7.29 N ATOM 288 CA GLU A 18 11.119 -2.655 -5.957 1.00 7.08 C ATOM 289 C GLU A 18 11.044 -1.283 -5.298 1.00 6.45 C ATOM 290 O GLU A 18 10.012 -0.668 -5.335 1.00 5.28 O ATOM 291 CB GLU A 18 11.969 -2.434 -7.209 1.00 10.28 C ATOM 292 CG GLU A 18 12.389 -3.759 -7.920 1.00 12.65 C ATOM 293 CD GLU A 18 13.375 -4.479 -7.116 1.00 14.15 C ATOM 294 OE1 GLU A 18 14.520 -4.019 -6.897 1.00 14.33 O ATOM 295 OE2 GLU A 18 13.057 -5.610 -6.664 1.00 18.17 O ATOM 0 H GLU A 18 9.166 -2.491 -6.707 1.00 7.29 H new ATOM 0 HA GLU A 18 11.587 -3.440 -5.363 1.00 7.08 H new ATOM 0 HB2 GLU A 18 11.412 -1.815 -7.912 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.866 -1.878 -6.936 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.512 -4.387 -8.080 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.805 -3.536 -8.903 1.00 12.65 H new ATOM 302 N PRO A 19 12.167 -0.712 -4.693 1.00 7.24 N ATOM 303 CA PRO A 19 12.164 0.597 -4.025 1.00 7.07 C ATOM 304 C PRO A 19 11.610 1.787 -4.861 1.00 6.65 C ATOM 305 O PRO A 19 11.040 2.708 -4.337 1.00 6.37 O ATOM 306 CB PRO A 19 13.651 0.949 -3.725 1.00 7.61 C ATOM 307 CG PRO A 19 14.260 -0.422 -3.509 1.00 8.16 C ATOM 308 CD PRO A 19 13.415 -1.351 -4.425 1.00 7.49 C ATOM 0 HA PRO A 19 11.512 0.489 -3.158 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.121 1.478 -4.554 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.751 1.583 -2.844 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.314 -0.439 -3.785 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.199 -0.727 -2.464 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.946 -1.550 -5.356 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.251 -2.313 -3.940 1.00 7.49 H new ATOM 316 N SER A 20 11.773 1.707 -6.190 1.00 6.80 N ATOM 317 CA SER A 20 11.411 2.704 -7.193 1.00 6.28 C ATOM 318 C SER A 20 9.976 2.599 -7.633 1.00 8.45 C ATOM 319 O SER A 20 9.596 3.416 -8.472 1.00 7.26 O ATOM 320 CB SER A 20 12.278 2.729 -8.458 1.00 8.57 C ATOM 321 OG SER A 20 13.689 2.503 -8.166 1.00 11.13 O ATOM 0 H SER A 20 12.192 0.881 -6.617 1.00 6.80 H new ATOM 0 HA SER A 20 11.588 3.633 -6.651 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.926 1.966 -9.152 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.162 3.691 -8.957 1.00 8.57 H new ATOM 0 HG SER A 20 14.203 2.526 -9.000 1.00 11.13 H new ATOM 327 N ASP A 21 9.224 1.610 -7.116 1.00 7.50 N ATOM 328 CA ASP A 21 7.769 1.623 -7.426 1.00 7.70 C ATOM 329 C ASP A 21 7.043 2.680 -6.584 1.00 7.08 C ATOM 330 O ASP A 21 7.395 2.894 -5.458 1.00 8.11 O ATOM 331 CB ASP A 21 7.232 0.245 -6.996 1.00 11.00 C ATOM 332 CG ASP A 21 7.505 -0.706 -8.099 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.301 -0.439 -9.288 1.00 18.03 O ATOM 334 OD2 ASP A 21 8.033 -1.771 -7.720 1.00 14.36 O ATOM 0 H ASP A 21 9.556 0.846 -6.528 1.00 7.50 H new ATOM 0 HA ASP A 21 7.610 1.841 -8.482 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.716 -0.085 -6.077 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.163 0.297 -6.791 1.00 11.00 H new ATOM 339 N THR A 22 6.044 3.393 -7.163 1.00 5.37 N ATOM 340 CA THR A 22 5.224 4.327 -6.316 1.00 6.01 C ATOM 341 C THR A 22 4.254 3.642 -5.385 1.00 8.01 C ATOM 342 O THR A 22 3.959 2.446 -5.491 1.00 8.11 O ATOM 343 CB THR A 22 4.466 5.381 -7.116 1.00 8.92 C ATOM 344 OG1 THR A 22 3.494 4.854 -7.955 1.00 10.22 O ATOM 345 CG2 THR A 22 5.514 6.257 -7.927 1.00 9.65 C ATOM 0 H THR A 22 5.789 3.354 -8.150 1.00 5.37 H new ATOM 0 HA THR A 22 5.987 4.819 -5.712 1.00 6.01 H new ATOM 0 HB THR A 22 3.919 6.004 -6.408 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.047 5.582 -8.435 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.985 7.015 -8.504 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.198 6.742 -7.231 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.079 5.615 -8.603 1.00 9.65 H new ATOM 353 N ILE A 23 3.611 4.343 -4.501 1.00 8.32 N ATOM 354 CA ILE A 23 2.492 3.873 -3.740 1.00 9.92 C ATOM 355 C ILE A 23 1.243 3.506 -4.542 1.00 10.01 C ATOM 356 O ILE A 23 0.489 2.590 -4.292 1.00 8.71 O ATOM 357 CB ILE A 23 2.223 4.843 -2.565 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.436 5.003 -1.563 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.968 4.400 -1.664 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.055 3.748 -0.935 1.00 12.30 C ATOM 0 H ILE A 23 3.865 5.306 -4.280 1.00 8.32 H new ATOM 0 HA ILE A 23 2.777 2.901 -3.337 1.00 9.92 H new ATOM 0 HB ILE A 23 2.035 5.787 -3.077 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.230 5.532 -2.090 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.107 5.650 -0.749 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.828 5.118 -0.856 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.070 4.369 -2.281 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.153 3.412 -1.243 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.873 4.037 -0.275 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.296 3.216 -0.361 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.436 3.098 -1.722 1.00 12.30 H new ATOM 372 N GLU A 24 1.054 4.299 -5.638 1.00 9.54 N ATOM 373 CA GLU A 24 -0.001 4.168 -6.608 1.00 11.81 C ATOM 374 C GLU A 24 0.183 2.880 -7.435 1.00 11.14 C ATOM 375 O GLU A 24 -0.785 2.176 -7.756 1.00 10.62 O ATOM 376 CB GLU A 24 0.022 5.409 -7.534 1.00 19.24 C ATOM 377 CG GLU A 24 -1.251 5.522 -8.355 1.00 27.76 C ATOM 378 CD GLU A 24 -1.173 6.435 -9.516 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.097 6.858 -9.994 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.283 6.778 -10.014 1.00 36.51 O ATOM 0 H GLU A 24 1.681 5.075 -5.851 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.962 4.105 -6.098 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.148 6.309 -6.933 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.881 5.349 -8.202 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.523 4.529 -8.712 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.057 5.858 -7.702 1.00 27.76 H new ATOM 387 N ASN A 25 1.487 2.526 -7.742 1.00 9.43 N ATOM 388 CA ASN A 25 1.799 1.242 -8.323 1.00 10.96 C ATOM 389 C ASN A 25 1.526 0.085 -7.469 1.00 9.68 C ATOM 390 O ASN A 25 1.105 -1.017 -7.884 1.00 9.33 O ATOM 391 CB ASN A 25 3.336 1.169 -8.722 1.00 16.78 C ATOM 392 CG ASN A 25 3.614 0.214 -9.871 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.665 -0.991 -9.596 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.767 0.694 -11.115 1.00 24.70 N ATOM 0 H ASN A 25 2.295 3.128 -7.585 1.00 9.43 H new ATOM 0 HA ASN A 25 1.136 1.180 -9.186 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.681 2.166 -8.996 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.916 0.859 -7.853 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.935 0.054 -11.891 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.715 1.699 -11.284 1.00 24.70 H new ATOM 401 N VAL A 26 1.827 0.153 -6.149 1.00 6.52 N ATOM 402 CA VAL A 26 1.433 -0.851 -5.204 1.00 5.53 C ATOM 403 C VAL A 26 -0.086 -0.986 -5.056 1.00 4.42 C ATOM 404 O VAL A 26 -0.588 -2.125 -5.007 1.00 3.40 O ATOM 405 CB VAL A 26 2.051 -0.526 -3.870 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.598 -1.575 -2.785 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.596 -0.526 -4.053 1.00 8.12 C ATOM 0 H VAL A 26 2.354 0.922 -5.735 1.00 6.52 H new ATOM 0 HA VAL A 26 1.788 -1.811 -5.579 1.00 5.53 H new ATOM 0 HB VAL A 26 1.723 0.453 -3.520 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.053 -1.326 -1.826 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.513 -1.553 -2.688 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.915 -2.573 -3.089 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.075 -0.293 -3.102 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.922 -1.509 -4.393 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.875 0.224 -4.793 1.00 8.12 H new ATOM 417 N LYS A 27 -0.826 0.157 -5.081 1.00 2.64 N ATOM 418 CA LYS A 27 -2.283 0.110 -5.047 1.00 4.14 C ATOM 419 C LYS A 27 -2.940 -0.684 -6.223 1.00 5.58 C ATOM 420 O LYS A 27 -4.026 -1.245 -6.044 1.00 4.11 O ATOM 421 CB LYS A 27 -2.820 1.515 -4.868 1.00 3.97 C ATOM 422 CG LYS A 27 -2.575 2.174 -3.463 1.00 7.45 C ATOM 423 CD LYS A 27 -3.196 3.544 -3.353 1.00 9.02 C ATOM 424 CE LYS A 27 -3.066 4.157 -1.967 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.797 5.462 -1.997 1.00 15.47 N ATOM 0 H LYS A 27 -0.431 1.096 -5.124 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.578 -0.485 -4.182 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.372 2.153 -5.629 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.893 1.499 -5.057 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.985 1.529 -2.686 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.503 2.249 -3.282 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.727 4.207 -4.081 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.252 3.478 -3.615 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.489 3.495 -1.211 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.018 4.308 -1.708 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.478 6.057 -1.206 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.603 5.948 -2.896 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.819 5.290 -1.910 1.00 15.47 H new ATOM 439 N ALA A 28 -2.361 -0.618 -7.454 1.00 6.61 N ATOM 440 CA ALA A 28 -2.709 -1.405 -8.621 1.00 7.74 C ATOM 441 C ALA A 28 -2.560 -2.890 -8.472 1.00 9.17 C ATOM 442 O ALA A 28 -3.400 -3.723 -8.891 1.00 11.45 O ATOM 443 CB ALA A 28 -1.850 -0.986 -9.776 1.00 7.68 C ATOM 0 H ALA A 28 -1.597 0.030 -7.646 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.770 -1.210 -8.777 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.109 -1.576 -10.655 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.014 0.071 -9.987 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.801 -1.148 -9.527 1.00 7.68 H new ATOM 449 N LYS A 29 -1.491 -3.402 -7.828 1.00 8.96 N ATOM 450 CA LYS A 29 -1.280 -4.812 -7.379 1.00 7.90 C ATOM 451 C LYS A 29 -2.315 -5.262 -6.360 1.00 6.92 C ATOM 452 O LYS A 29 -2.929 -6.322 -6.403 1.00 6.87 O ATOM 453 CB LYS A 29 0.196 -4.814 -6.788 1.00 10.28 C ATOM 454 CG LYS A 29 1.260 -4.809 -7.901 1.00 14.94 C ATOM 455 CD LYS A 29 2.671 -4.659 -7.261 1.00 19.69 C ATOM 456 CE LYS A 29 3.815 -4.723 -8.258 1.00 22.63 C ATOM 457 NZ LYS A 29 3.949 -6.144 -8.751 1.00 24.98 N ATOM 0 H LYS A 29 -0.695 -2.811 -7.588 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.397 -5.524 -8.196 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.333 -3.940 -6.151 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.334 -5.693 -6.158 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.205 -5.733 -8.477 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.073 -3.989 -8.595 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.718 -3.708 -6.731 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.806 -5.445 -6.518 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.626 -4.049 -9.094 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.743 -4.397 -7.789 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.815 -6.567 -8.360 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.124 -6.697 -8.443 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.000 -6.148 -9.790 1.00 24.98 H new ATOM 471 N ILE A 30 -2.514 -4.388 -5.338 1.00 4.57 N ATOM 472 CA ILE A 30 -3.596 -4.582 -4.367 1.00 5.58 C ATOM 473 C ILE A 30 -4.914 -4.674 -4.989 1.00 7.26 C ATOM 474 O ILE A 30 -5.652 -5.633 -4.736 1.00 9.46 O ATOM 475 CB ILE A 30 -3.622 -3.525 -3.210 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.331 -3.631 -2.334 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.877 -3.646 -2.355 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.147 -2.421 -1.372 1.00 2.00 C ATOM 0 H ILE A 30 -1.943 -3.558 -5.176 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.361 -5.545 -3.914 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.644 -2.537 -3.671 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.370 -4.550 -1.749 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.461 -3.705 -2.986 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.853 -2.895 -1.566 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.758 -3.490 -2.978 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.919 -4.640 -1.909 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.234 -2.553 -0.792 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.078 -1.501 -1.953 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.001 -2.360 -0.697 1.00 2.00 H new ATOM 490 N GLN A 31 -5.298 -3.716 -5.955 1.00 7.06 N ATOM 491 CA GLN A 31 -6.440 -3.758 -6.854 1.00 8.67 C ATOM 492 C GLN A 31 -6.528 -5.093 -7.643 1.00 10.90 C ATOM 493 O GLN A 31 -7.679 -5.574 -7.804 1.00 9.63 O ATOM 494 CB GLN A 31 -6.533 -2.537 -7.838 1.00 9.12 C ATOM 495 CG GLN A 31 -7.798 -2.456 -8.652 1.00 10.76 C ATOM 496 CD GLN A 31 -7.709 -1.312 -9.639 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.662 -0.483 -9.660 1.00 14.48 O ATOM 498 NE2 GLN A 31 -6.619 -1.106 -10.460 1.00 14.76 N ATOM 0 H GLN A 31 -4.750 -2.866 -6.090 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.302 -3.689 -6.190 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.434 -1.618 -7.260 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.684 -2.577 -8.521 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.958 -3.394 -9.184 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.655 -2.313 -7.994 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -5.843 -1.768 -10.453 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -6.590 -0.292 -11.074 1.00 14.76 H new ATOM 507 N ASP A 32 -5.421 -5.656 -8.175 1.00 10.93 N ATOM 508 CA ASP A 32 -5.495 -6.892 -8.912 1.00 14.01 C ATOM 509 C ASP A 32 -5.931 -8.006 -8.018 1.00 14.04 C ATOM 510 O ASP A 32 -6.791 -8.835 -8.332 1.00 13.39 O ATOM 511 CB ASP A 32 -4.138 -7.080 -9.626 1.00 18.01 C ATOM 512 CG ASP A 32 -4.252 -8.201 -10.627 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.970 -7.984 -11.606 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.694 -9.287 -10.426 1.00 26.29 O ATOM 0 H ASP A 32 -4.483 -5.262 -8.097 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.260 -6.880 -9.689 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.847 -6.157 -10.128 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.359 -7.305 -8.898 1.00 18.01 H new ATOM 519 N LYS A 33 -5.379 -8.153 -6.830 1.00 14.22 N ATOM 520 CA LYS A 33 -5.877 -9.090 -5.790 1.00 14.00 C ATOM 521 C LYS A 33 -7.229 -8.782 -5.175 1.00 12.37 C ATOM 522 O LYS A 33 -8.099 -9.629 -5.203 1.00 12.17 O ATOM 523 CB LYS A 33 -4.849 -8.999 -4.593 1.00 18.62 C ATOM 524 CG LYS A 33 -3.293 -9.312 -4.847 1.00 24.00 C ATOM 525 CD LYS A 33 -2.986 -10.681 -5.463 1.00 27.61 C ATOM 526 CE LYS A 33 -1.445 -10.872 -5.664 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.160 -12.276 -6.023 1.00 30.06 N ATOM 0 H LYS A 33 -4.557 -7.625 -6.536 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.979 -10.053 -6.290 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.915 -7.991 -4.185 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -5.195 -9.681 -3.816 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.887 -8.540 -5.501 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.765 -9.234 -3.897 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.373 -11.469 -4.817 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.496 -10.775 -6.422 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.085 -10.206 -6.448 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.914 -10.605 -4.751 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.136 -12.399 -6.156 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.488 -12.903 -5.261 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.655 -12.516 -6.906 1.00 30.06 H new ATOM 541 N GLU A 34 -7.484 -7.532 -4.763 1.00 10.11 N ATOM 542 CA GLU A 34 -8.527 -7.388 -3.740 1.00 10.07 C ATOM 543 C GLU A 34 -9.689 -6.613 -4.367 1.00 9.32 C ATOM 544 O GLU A 34 -10.684 -6.269 -3.738 1.00 11.61 O ATOM 545 CB GLU A 34 -8.012 -6.586 -2.537 1.00 14.77 C ATOM 546 CG GLU A 34 -6.893 -7.202 -1.730 1.00 18.75 C ATOM 547 CD GLU A 34 -7.328 -8.541 -1.114 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.281 -8.453 -0.345 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.769 -9.593 -1.437 1.00 25.19 O ATOM 0 H GLU A 34 -7.030 -6.678 -5.086 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.832 -8.377 -3.397 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.675 -5.614 -2.897 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.852 -6.403 -1.867 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.023 -7.357 -2.368 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.590 -6.516 -0.939 1.00 18.75 H new ATOM 556 N GLY A 35 -9.573 -6.197 -5.644 1.00 7.22 N ATOM 557 CA GLY A 35 -10.693 -5.582 -6.397 1.00 6.29 C ATOM 558 C GLY A 35 -10.976 -4.112 -6.084 1.00 6.93 C ATOM 559 O GLY A 35 -11.941 -3.524 -6.546 1.00 7.41 O ATOM 0 H GLY A 35 -8.710 -6.275 -6.182 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.483 -5.673 -7.463 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.598 -6.157 -6.200 1.00 6.29 H new ATOM 563 N ILE A 36 -10.138 -3.453 -5.239 1.00 5.86 N ATOM 564 CA ILE A 36 -10.537 -2.232 -4.560 1.00 6.07 C ATOM 565 C ILE A 36 -9.897 -1.096 -5.338 1.00 6.36 C ATOM 566 O ILE A 36 -8.689 -1.144 -5.602 1.00 6.18 O ATOM 567 CB ILE A 36 -9.882 -2.106 -3.125 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.226 -3.377 -2.325 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.459 -0.886 -2.371 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.361 -3.592 -1.082 1.00 9.49 C ATOM 0 H ILE A 36 -9.189 -3.761 -5.025 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.625 -2.220 -4.489 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.804 -1.983 -3.232 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.272 -3.329 -2.022 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.123 -4.243 -2.979 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.997 -0.815 -1.386 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.251 0.023 -2.936 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.537 -1.004 -2.259 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.669 -4.508 -0.578 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.315 -3.675 -1.377 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.481 -2.747 -0.404 1.00 9.49 H new ATOM 582 N PRO A 37 -10.549 0.004 -5.776 1.00 8.65 N ATOM 583 CA PRO A 37 -9.877 1.104 -6.545 1.00 9.18 C ATOM 584 C PRO A 37 -8.770 1.797 -5.764 1.00 9.85 C ATOM 585 O PRO A 37 -8.954 2.038 -4.551 1.00 8.51 O ATOM 586 CB PRO A 37 -10.999 2.087 -6.814 1.00 11.42 C ATOM 587 CG PRO A 37 -12.317 1.283 -6.870 1.00 9.27 C ATOM 588 CD PRO A 37 -11.980 0.145 -5.888 1.00 8.33 C ATOM 0 HA PRO A 37 -9.392 0.713 -7.439 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.044 2.842 -6.029 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.831 2.613 -7.754 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.177 1.870 -6.548 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.539 0.916 -7.872 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.411 0.357 -4.910 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.421 -0.790 -6.235 1.00 8.33 H new ATOM 596 N PRO A 38 -7.614 2.180 -6.284 1.00 8.71 N ATOM 597 CA PRO A 38 -6.605 3.018 -5.578 1.00 9.08 C ATOM 598 C PRO A 38 -7.023 4.172 -4.683 1.00 9.28 C ATOM 599 O PRO A 38 -6.336 4.370 -3.721 1.00 6.50 O ATOM 600 CB PRO A 38 -5.568 3.340 -6.641 1.00 10.31 C ATOM 601 CG PRO A 38 -5.604 2.083 -7.519 1.00 10.81 C ATOM 602 CD PRO A 38 -7.174 1.730 -7.588 1.00 12.00 C ATOM 0 HA PRO A 38 -6.219 2.433 -4.743 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.826 4.237 -7.203 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.581 3.507 -6.210 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.189 2.271 -8.509 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.027 1.269 -7.081 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.680 2.255 -8.398 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.351 0.665 -7.739 1.00 12.00 H new ATOM 610 N ASP A 39 -8.070 4.946 -5.053 1.00 11.20 N ATOM 611 CA ASP A 39 -8.357 6.189 -4.274 1.00 14.96 C ATOM 612 C ASP A 39 -9.412 5.852 -3.228 1.00 13.99 C ATOM 613 O ASP A 39 -9.742 6.601 -2.300 1.00 13.75 O ATOM 614 CB ASP A 39 -8.845 7.367 -5.140 1.00 24.16 C ATOM 615 CG ASP A 39 -7.662 7.907 -5.879 1.00 31.06 C ATOM 616 OD1 ASP A 39 -6.665 8.293 -5.197 1.00 35.55 O ATOM 617 OD2 ASP A 39 -7.804 7.992 -7.132 1.00 34.22 O ATOM 0 H ASP A 39 -8.699 4.757 -5.834 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.422 6.519 -3.821 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.614 7.036 -5.838 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -9.293 8.141 -4.516 1.00 24.16 H new ATOM 622 N GLN A 40 -9.938 4.622 -3.255 1.00 11.60 N ATOM 623 CA GLN A 40 -10.542 4.071 -2.052 1.00 10.76 C ATOM 624 C GLN A 40 -9.654 3.360 -1.069 1.00 8.01 C ATOM 625 O GLN A 40 -9.995 3.129 0.110 1.00 8.96 O ATOM 626 CB GLN A 40 -11.777 3.173 -2.391 1.00 11.14 C ATOM 627 CG GLN A 40 -12.767 3.765 -3.303 1.00 14.85 C ATOM 628 CD GLN A 40 -13.991 2.931 -3.411 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.034 1.988 -4.218 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.082 3.363 -2.740 1.00 18.16 N ATOM 0 H GLN A 40 -9.956 4.011 -4.072 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.836 4.978 -1.523 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.417 2.243 -2.830 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.279 2.912 -1.460 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.036 4.760 -2.949 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.323 3.887 -4.291 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.003 4.141 -2.086 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.984 2.911 -2.888 1.00 18.16 H new ATOM 639 N GLN A 41 -8.455 3.065 -1.518 1.00 6.52 N ATOM 640 CA GLN A 41 -7.380 2.534 -0.648 1.00 3.87 C ATOM 641 C GLN A 41 -6.550 3.595 0.022 1.00 4.79 C ATOM 642 O GLN A 41 -6.239 4.657 -0.498 1.00 6.34 O ATOM 643 CB GLN A 41 -6.414 1.621 -1.444 1.00 4.20 C ATOM 644 CG GLN A 41 -7.024 0.407 -2.212 1.00 3.20 C ATOM 645 CD GLN A 41 -5.937 -0.212 -3.008 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.783 -0.383 -2.599 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.227 -0.522 -4.316 1.00 7.13 N ATOM 0 H GLN A 41 -8.178 3.179 -2.493 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.909 1.975 0.124 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.885 2.243 -2.167 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.668 1.236 -0.749 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.446 -0.315 -1.513 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.836 0.734 -2.862 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.173 -0.389 -4.674 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.496 -0.885 -4.928 1.00 7.13 H new ATOM 656 N ARG A 42 -6.113 3.350 1.265 1.00 5.73 N ATOM 657 CA ARG A 42 -5.285 4.221 2.033 1.00 6.97 C ATOM 658 C ARG A 42 -4.294 3.428 2.862 1.00 7.15 C ATOM 659 O ARG A 42 -4.692 2.648 3.707 1.00 7.33 O ATOM 660 CB ARG A 42 -6.216 5.103 2.914 1.00 13.23 C ATOM 661 CG ARG A 42 -5.379 5.946 3.960 1.00 21.27 C ATOM 662 CD ARG A 42 -6.281 6.829 4.839 1.00 26.14 C ATOM 663 NE ARG A 42 -6.635 8.075 4.041 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.449 9.030 4.562 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.162 8.839 5.701 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.550 10.135 3.884 1.00 36.39 N ATOM 0 H ARG A 42 -6.352 2.493 1.764 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.691 4.863 1.383 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.793 5.775 2.279 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.930 4.470 3.441 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.804 5.271 4.593 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.662 6.573 3.430 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.184 6.289 5.123 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.768 7.100 5.762 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.256 8.195 3.102 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.098 7.952 6.200 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.762 9.583 6.058 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.033 10.247 3.012 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.146 10.889 4.224 1.00 36.39 H new ATOM 680 N LEU A 43 -3.034 3.520 2.560 1.00 4.65 N ATOM 681 CA LEU A 43 -2.061 2.642 3.139 1.00 3.51 C ATOM 682 C LEU A 43 -1.448 3.373 4.339 1.00 5.56 C ATOM 683 O LEU A 43 -1.101 4.534 4.287 1.00 4.19 O ATOM 684 CB LEU A 43 -0.863 2.214 2.177 1.00 3.74 C ATOM 685 CG LEU A 43 -1.277 1.271 1.013 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.074 0.907 0.182 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.904 0.015 1.622 1.00 6.41 C ATOM 0 H LEU A 43 -2.652 4.204 1.907 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.589 1.722 3.390 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.412 3.113 1.757 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.095 1.720 2.772 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.994 1.770 0.361 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.379 0.246 -0.630 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.368 1.812 -0.234 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.660 0.399 0.807 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.204 -0.665 0.825 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.177 -0.479 2.266 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.779 0.293 2.210 1.00 6.41 H new ATOM 699 N ILE A 44 -1.395 2.731 5.563 1.00 4.58 N ATOM 700 CA ILE A 44 -0.808 3.234 6.816 1.00 5.55 C ATOM 701 C ILE A 44 0.392 2.375 7.151 1.00 5.46 C ATOM 702 O ILE A 44 0.237 1.188 7.515 1.00 6.04 O ATOM 703 CB ILE A 44 -1.766 3.189 7.992 1.00 6.80 C ATOM 704 CG1 ILE A 44 -3.179 3.825 7.848 1.00 10.31 C ATOM 705 CG2 ILE A 44 -1.132 3.751 9.302 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.063 5.345 7.490 1.00 13.90 C ATOM 0 H ILE A 44 -1.790 1.798 5.682 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.544 4.279 6.654 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.941 2.114 8.029 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.741 3.305 7.072 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.734 3.706 8.778 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.860 3.695 10.111 1.00 7.39 H new ATOM 0 HG22 ILE A 44 -0.253 3.161 9.563 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.839 4.790 9.148 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.061 5.773 7.393 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.520 5.864 8.280 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.527 5.457 6.547 1.00 13.90 H new ATOM 718 N PHE A 45 1.641 2.915 6.984 1.00 6.75 N ATOM 719 CA PHE A 45 2.869 2.224 7.329 1.00 4.70 C ATOM 720 C PHE A 45 3.397 2.818 8.598 1.00 6.34 C ATOM 721 O PHE A 45 3.950 3.941 8.650 1.00 5.45 O ATOM 722 CB PHE A 45 3.807 2.360 6.146 1.00 5.51 C ATOM 723 CG PHE A 45 5.210 1.815 6.377 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.284 0.474 6.743 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.409 2.496 6.299 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.537 -0.121 6.868 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.620 1.992 6.519 1.00 6.64 C ATOM 728 CZ PHE A 45 7.694 0.635 6.829 1.00 6.84 C ATOM 0 H PHE A 45 1.794 3.848 6.602 1.00 6.75 H new ATOM 0 HA PHE A 45 2.731 1.159 7.518 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.368 1.845 5.292 1.00 5.51 H new ATOM 0 HB3 PHE A 45 3.881 3.414 5.879 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.385 -0.095 6.927 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.358 3.541 6.033 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.606 -1.191 6.998 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.506 2.607 6.460 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.650 0.177 7.038 1.00 6.84 H new ATOM 738 N ALA A 46 3.308 1.994 9.632 1.00 6.53 N ATOM 739 CA ALA A 46 3.777 2.338 10.980 1.00 7.15 C ATOM 740 C ALA A 46 3.276 3.726 11.447 1.00 9.00 C ATOM 741 O ALA A 46 4.083 4.564 11.835 1.00 11.15 O ATOM 742 CB ALA A 46 5.187 1.989 11.360 1.00 8.99 C ATOM 0 H ALA A 46 2.906 1.059 9.566 1.00 6.53 H new ATOM 0 HA ALA A 46 3.270 1.601 11.603 1.00 7.15 H new ATOM 0 HB1 ALA A 46 5.377 2.308 12.385 1.00 8.99 H new ATOM 0 HB2 ALA A 46 5.328 0.911 11.284 1.00 8.99 H new ATOM 0 HB3 ALA A 46 5.881 2.494 10.688 1.00 8.99 H new ATOM 748 N GLY A 47 1.983 3.991 11.465 1.00 9.35 N ATOM 749 CA GLY A 47 1.363 5.279 11.863 1.00 11.68 C ATOM 750 C GLY A 47 1.528 6.407 10.952 1.00 11.14 C ATOM 751 O GLY A 47 1.053 7.512 11.253 1.00 13.93 O ATOM 0 H GLY A 47 1.289 3.294 11.193 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.295 5.111 12.003 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.771 5.565 12.833 1.00 11.68 H new ATOM 755 N LYS A 48 2.095 6.140 9.764 1.00 10.47 N ATOM 756 CA LYS A 48 2.234 7.205 8.760 1.00 8.82 C ATOM 757 C LYS A 48 1.393 6.935 7.572 1.00 7.68 C ATOM 758 O LYS A 48 1.491 5.889 6.900 1.00 6.47 O ATOM 759 CB LYS A 48 3.656 7.557 8.303 1.00 9.74 C ATOM 760 CG LYS A 48 3.778 8.527 7.094 1.00 14.14 C ATOM 761 CD LYS A 48 3.238 9.941 7.270 1.00 16.32 C ATOM 762 CE LYS A 48 3.761 10.836 6.138 1.00 20.04 C ATOM 763 NZ LYS A 48 3.243 12.196 6.311 1.00 23.92 N ATOM 0 H LYS A 48 2.453 5.228 9.482 1.00 10.47 H new ATOM 0 HA LYS A 48 1.891 8.086 9.303 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.186 7.997 9.148 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.172 6.631 8.050 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.832 8.600 6.826 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.265 8.074 6.246 1.00 14.14 H new ATOM 0 HD2 LYS A 48 2.148 9.928 7.263 1.00 16.32 H new ATOM 0 HD3 LYS A 48 3.546 10.341 8.236 1.00 16.32 H new ATOM 0 HE2 LYS A 48 4.851 10.847 6.143 1.00 20.04 H new ATOM 0 HE3 LYS A 48 3.451 10.437 5.172 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 3.597 12.803 5.544 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 2.203 12.177 6.286 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 3.560 12.574 7.226 1.00 23.92 H new ATOM 777 N GLN A 49 0.437 7.833 7.212 1.00 8.89 N ATOM 778 CA GLN A 49 -0.376 7.711 6.065 1.00 7.18 C ATOM 779 C GLN A 49 0.502 7.872 4.807 1.00 8.23 C ATOM 780 O GLN A 49 1.115 8.930 4.676 1.00 9.70 O ATOM 781 CB GLN A 49 -1.403 8.882 6.167 1.00 11.67 C ATOM 782 CG GLN A 49 -2.517 9.001 5.126 1.00 15.82 C ATOM 783 CD GLN A 49 -3.251 10.368 5.344 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.378 10.397 5.839 1.00 23.23 O ATOM 785 NE2 GLN A 49 -2.581 11.482 4.946 1.00 20.67 N ATOM 0 H GLN A 49 0.238 8.672 7.757 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.876 6.745 6.001 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.877 8.816 7.146 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -0.838 9.814 6.149 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.103 8.949 4.119 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -3.219 8.173 5.225 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -1.648 11.399 4.542 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -3.011 12.401 5.052 1.00 20.67 H new ATOM 794 N LEU A 50 0.431 6.961 3.822 1.00 6.51 N ATOM 795 CA LEU A 50 1.279 7.068 2.666 1.00 7.41 C ATOM 796 C LEU A 50 0.668 7.873 1.543 1.00 8.27 C ATOM 797 O LEU A 50 -0.575 8.024 1.510 1.00 8.34 O ATOM 798 CB LEU A 50 1.743 5.676 2.144 1.00 7.13 C ATOM 799 CG LEU A 50 2.436 4.823 3.230 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.800 3.446 2.699 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.685 5.466 3.880 1.00 9.11 C ATOM 0 H LEU A 50 -0.201 6.160 3.819 1.00 6.51 H new ATOM 0 HA LEU A 50 2.156 7.616 3.011 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.880 5.133 1.759 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.429 5.818 1.309 1.00 7.13 H new ATOM 0 HG LEU A 50 1.689 4.746 4.020 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.286 2.869 3.486 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.896 2.930 2.376 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.480 3.550 1.853 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.096 4.788 4.628 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.435 5.659 3.113 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.404 6.405 4.357 1.00 9.11 H new ATOM 813 N GLU A 51 1.456 8.405 0.606 1.00 9.43 N ATOM 814 CA GLU A 51 0.865 9.212 -0.480 1.00 11.90 C ATOM 815 C GLU A 51 1.279 8.651 -1.806 1.00 11.49 C ATOM 816 O GLU A 51 2.412 8.296 -2.103 1.00 9.88 O ATOM 817 CB GLU A 51 1.389 10.650 -0.214 1.00 16.56 C ATOM 818 CG GLU A 51 1.139 11.591 -1.426 1.00 26.06 C ATOM 819 CD GLU A 51 1.227 13.068 -1.065 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.357 13.604 -0.866 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.155 13.709 -1.054 1.00 32.13 O ATOM 0 H GLU A 51 2.470 8.302 0.569 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.225 9.207 -0.503 1.00 11.90 H new ATOM 0 HB2 GLU A 51 0.898 11.058 0.670 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.457 10.613 0.003 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.868 11.370 -2.206 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.153 11.383 -1.842 1.00 26.06 H new ATOM 828 N ASP A 52 0.281 8.573 -2.717 1.00 12.71 N ATOM 829 CA ASP A 52 0.325 7.848 -3.949 1.00 16.56 C ATOM 830 C ASP A 52 1.589 8.083 -4.784 1.00 15.83 C ATOM 831 O ASP A 52 2.221 7.153 -5.181 1.00 17.21 O ATOM 832 CB ASP A 52 -0.901 8.315 -4.846 1.00 21.05 C ATOM 833 CG ASP A 52 -2.287 8.135 -4.231 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.612 6.952 -3.846 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.114 9.133 -4.225 1.00 28.37 O ATOM 0 H ASP A 52 -0.611 9.049 -2.578 1.00 12.71 H new ATOM 0 HA ASP A 52 0.300 6.793 -3.675 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.767 9.369 -5.089 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.868 7.765 -5.786 1.00 21.05 H new ATOM 840 N GLY A 53 1.934 9.318 -5.120 1.00 15.00 N ATOM 841 CA GLY A 53 3.018 9.745 -5.994 1.00 11.77 C ATOM 842 C GLY A 53 4.455 9.837 -5.414 1.00 11.10 C ATOM 843 O GLY A 53 5.455 10.212 -6.074 1.00 11.25 O ATOM 0 H GLY A 53 1.416 10.118 -4.755 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.048 9.060 -6.842 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.757 10.728 -6.387 1.00 11.77 H new ATOM 847 N ARG A 54 4.462 9.481 -4.075 1.00 8.53 N ATOM 848 CA ARG A 54 5.733 9.037 -3.351 1.00 9.05 C ATOM 849 C ARG A 54 6.047 7.528 -3.672 1.00 8.96 C ATOM 850 O ARG A 54 5.228 6.710 -4.031 1.00 11.60 O ATOM 851 CB ARG A 54 5.710 9.438 -1.853 1.00 7.97 C ATOM 852 CG ARG A 54 4.999 10.785 -1.578 1.00 9.62 C ATOM 853 CD ARG A 54 5.506 12.004 -2.363 1.00 12.20 C ATOM 854 NE ARG A 54 4.779 13.219 -1.982 1.00 18.23 N ATOM 855 CZ ARG A 54 4.992 14.483 -2.459 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.090 14.744 -3.176 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.106 15.425 -2.250 1.00 23.38 N ATOM 0 H ARG A 54 3.630 9.490 -3.485 1.00 8.53 H new ATOM 0 HA ARG A 54 6.595 9.583 -3.735 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.213 8.653 -1.284 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.735 9.497 -1.487 1.00 7.97 H new ATOM 0 HG2 ARG A 54 3.938 10.660 -1.792 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.086 11.005 -0.514 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.571 12.141 -2.178 1.00 12.20 H new ATOM 0 HD3 ARG A 54 5.388 11.826 -3.432 1.00 12.20 H new ATOM 0 HE ARG A 54 4.038 13.110 -1.290 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.764 14.002 -3.365 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.254 15.685 -3.534 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.254 15.217 -1.730 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.269 16.366 -2.607 1.00 23.38 H new ATOM 871 N THR A 55 7.272 7.180 -3.446 1.00 9.05 N ATOM 872 CA THR A 55 7.789 5.791 -3.732 1.00 9.03 C ATOM 873 C THR A 55 8.201 5.043 -2.455 1.00 8.15 C ATOM 874 O THR A 55 8.302 5.611 -1.399 1.00 5.91 O ATOM 875 CB THR A 55 8.925 5.627 -4.682 1.00 11.15 C ATOM 876 OG1 THR A 55 10.139 6.316 -4.191 1.00 11.95 O ATOM 877 CG2 THR A 55 8.621 6.337 -6.037 1.00 11.71 C ATOM 0 H THR A 55 7.974 7.812 -3.061 1.00 9.05 H new ATOM 0 HA THR A 55 6.908 5.377 -4.223 1.00 9.03 H new ATOM 0 HB THR A 55 9.068 4.552 -4.787 1.00 11.15 H new ATOM 0 HG1 THR A 55 9.880 7.116 -3.688 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.464 6.204 -6.715 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.726 5.903 -6.482 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.460 7.401 -5.862 1.00 11.71 H new ATOM 885 N LEU A 56 8.451 3.725 -2.599 1.00 6.91 N ATOM 886 CA LEU A 56 8.915 2.896 -1.420 1.00 8.29 C ATOM 887 C LEU A 56 10.207 3.371 -0.731 1.00 8.05 C ATOM 888 O LEU A 56 10.290 3.577 0.474 1.00 10.17 O ATOM 889 CB LEU A 56 8.961 1.438 -1.987 1.00 6.60 C ATOM 890 CG LEU A 56 7.538 0.830 -2.267 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.620 -0.663 -2.813 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.561 0.812 -1.083 1.00 8.64 C ATOM 0 H LEU A 56 8.351 3.210 -3.474 1.00 6.91 H new ATOM 0 HA LEU A 56 8.231 2.988 -0.576 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.538 1.434 -2.912 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.488 0.798 -1.280 1.00 6.60 H new ATOM 0 HG LEU A 56 7.145 1.522 -3.012 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.613 -1.041 -2.992 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.185 -0.679 -3.745 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.118 -1.293 -2.076 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.616 0.371 -1.398 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.984 0.221 -0.271 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.388 1.832 -0.738 1.00 8.64 H new ATOM 904 N SER A 57 11.241 3.724 -1.515 1.00 8.92 N ATOM 905 CA SER A 57 12.411 4.450 -1.181 1.00 9.00 C ATOM 906 C SER A 57 12.227 5.794 -0.375 1.00 9.44 C ATOM 907 O SER A 57 12.867 6.009 0.666 1.00 10.91 O ATOM 908 CB SER A 57 13.193 4.782 -2.396 1.00 10.32 C ATOM 909 OG SER A 57 14.373 5.415 -2.132 1.00 13.59 O ATOM 0 H SER A 57 11.246 3.463 -2.501 1.00 8.92 H new ATOM 0 HA SER A 57 12.921 3.757 -0.512 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.398 3.864 -2.947 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.588 5.415 -3.045 1.00 10.32 H new ATOM 0 HG SER A 57 14.839 5.603 -2.974 1.00 13.59 H new ATOM 915 N ASP A 58 11.266 6.660 -0.718 1.00 9.11 N ATOM 916 CA ASP A 58 10.954 7.902 0.040 1.00 7.91 C ATOM 917 C ASP A 58 10.564 7.650 1.548 1.00 9.12 C ATOM 918 O ASP A 58 10.785 8.474 2.460 1.00 8.61 O ATOM 919 CB ASP A 58 9.729 8.675 -0.559 1.00 8.41 C ATOM 920 CG ASP A 58 10.184 9.062 -1.922 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.266 9.702 -2.042 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.465 8.671 -2.917 1.00 11.70 O ATOM 0 H ASP A 58 10.671 6.527 -1.536 1.00 9.11 H new ATOM 0 HA ASP A 58 11.882 8.470 -0.033 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.840 8.046 -0.598 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.475 9.549 0.041 1.00 8.41 H new ATOM 927 N TYR A 59 10.021 6.471 1.794 1.00 7.97 N ATOM 928 CA TYR A 59 9.616 6.065 3.109 1.00 8.45 C ATOM 929 C TYR A 59 10.617 5.097 3.708 1.00 10.98 C ATOM 930 O TYR A 59 10.372 4.545 4.773 1.00 12.95 O ATOM 931 CB TYR A 59 8.353 5.281 2.950 1.00 7.94 C ATOM 932 CG TYR A 59 7.217 6.151 2.442 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.771 7.126 3.306 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.573 6.079 1.206 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.772 8.084 2.961 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.617 7.018 0.858 1.00 6.52 C ATOM 937 CZ TYR A 59 5.188 8.004 1.717 1.00 6.76 C ATOM 938 OH TYR A 59 4.258 8.929 1.299 1.00 7.63 O ATOM 0 H TYR A 59 9.851 5.769 1.074 1.00 7.97 H new ATOM 0 HA TYR A 59 9.518 6.949 3.739 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.520 4.457 2.256 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.075 4.840 3.907 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.200 7.168 4.296 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.822 5.286 0.517 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.481 8.854 3.660 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.188 6.975 -0.132 1.00 6.52 H new ATOM 0 HH TYR A 59 4.662 9.822 1.300 1.00 7.63 H new ATOM 948 N ASN A 60 11.708 4.793 2.939 1.00 12.38 N ATOM 949 CA ASN A 60 12.712 3.799 3.266 1.00 13.94 C ATOM 950 C ASN A 60 12.148 2.377 3.438 1.00 14.16 C ATOM 951 O ASN A 60 12.588 1.563 4.213 1.00 14.26 O ATOM 952 CB ASN A 60 13.650 4.152 4.503 1.00 19.23 C ATOM 953 CG ASN A 60 14.504 5.357 4.017 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.552 5.204 3.396 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.072 6.598 4.338 1.00 24.09 N ATOM 0 H ASN A 60 11.894 5.263 2.053 1.00 12.38 H new ATOM 0 HA ASN A 60 13.342 3.821 2.377 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.063 4.412 5.384 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.279 3.305 4.778 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.618 7.415 4.064 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.200 6.717 4.854 1.00 24.09 H new ATOM 962 N ILE A 61 11.097 1.966 2.629 1.00 11.08 N ATOM 963 CA ILE A 61 10.463 0.675 2.674 1.00 11.78 C ATOM 964 C ILE A 61 11.426 -0.404 2.081 1.00 13.74 C ATOM 965 O ILE A 61 11.922 -0.300 0.981 1.00 14.60 O ATOM 966 CB ILE A 61 9.094 0.684 2.049 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.133 1.460 2.939 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.594 -0.771 1.995 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.882 1.925 2.282 1.00 11.42 C ATOM 0 H ILE A 61 10.690 2.577 1.922 1.00 11.08 H new ATOM 0 HA ILE A 61 10.278 0.407 3.714 1.00 11.78 H new ATOM 0 HB ILE A 61 9.142 1.137 1.059 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.864 0.831 3.788 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.657 2.328 3.339 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.601 -0.798 1.546 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.280 -1.369 1.396 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.546 -1.177 3.005 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.271 2.466 3.005 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.131 2.585 1.451 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.326 1.065 1.908 1.00 11.42 H new ATOM 981 N GLN A 62 11.736 -1.483 2.827 1.00 13.97 N ATOM 982 CA GLN A 62 12.662 -2.506 2.444 1.00 15.52 C ATOM 983 C GLN A 62 11.827 -3.799 2.341 1.00 13.94 C ATOM 984 O GLN A 62 10.639 -3.934 2.604 1.00 12.15 O ATOM 985 CB GLN A 62 13.736 -2.722 3.490 1.00 19.53 C ATOM 986 CG GLN A 62 13.189 -2.964 4.887 1.00 26.38 C ATOM 987 CD GLN A 62 14.292 -3.074 5.965 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.278 -2.350 5.987 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.003 -3.969 6.962 1.00 32.71 N ATOM 0 H GLN A 62 11.319 -1.649 3.743 1.00 13.97 H new ATOM 0 HA GLN A 62 13.161 -2.228 1.515 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.350 -3.574 3.197 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.390 -1.850 3.512 1.00 19.53 H new ATOM 0 HG2 GLN A 62 12.513 -2.151 5.151 1.00 26.38 H new ATOM 0 HG3 GLN A 62 12.600 -3.881 4.885 1.00 26.38 H new ATOM 0 HE21 GLN A 62 13.168 -4.551 6.898 1.00 32.71 H new ATOM 0 HE22 GLN A 62 14.623 -4.053 7.768 1.00 32.71 H new ATOM 998 N LYS A 63 12.518 -4.937 2.030 1.00 11.73 N ATOM 999 CA LYS A 63 11.829 -6.260 2.035 1.00 11.97 C ATOM 1000 C LYS A 63 11.249 -6.650 3.344 1.00 10.41 C ATOM 1001 O LYS A 63 11.822 -6.448 4.441 1.00 9.59 O ATOM 1002 CB LYS A 63 12.900 -7.298 1.520 1.00 13.73 C ATOM 1003 CG LYS A 63 13.956 -7.655 2.583 1.00 16.98 C ATOM 1004 CD LYS A 63 14.783 -8.880 2.045 1.00 20.19 C ATOM 1005 CE LYS A 63 15.580 -9.604 3.128 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.098 -8.655 4.130 1.00 25.97 N ATOM 0 H LYS A 63 13.507 -4.966 1.783 1.00 11.73 H new ATOM 0 HA LYS A 63 10.952 -6.221 1.389 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.391 -8.208 1.202 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.401 -6.889 0.642 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.611 -6.805 2.771 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.476 -7.904 3.530 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.102 -9.588 1.573 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.469 -8.533 1.272 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.946 -10.344 3.617 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.409 -10.146 2.673 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.845 -9.114 4.689 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.490 -7.821 3.648 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.325 -8.360 4.760 1.00 25.97 H new ATOM 1020 N GLU A 64 10.063 -7.245 3.284 1.00 10.04 N ATOM 1021 CA GLU A 64 9.346 -7.908 4.346 1.00 10.94 C ATOM 1022 C GLU A 64 8.735 -6.873 5.327 1.00 9.74 C ATOM 1023 O GLU A 64 8.212 -7.207 6.405 1.00 9.42 O ATOM 1024 CB GLU A 64 10.198 -8.943 5.044 1.00 18.31 C ATOM 1025 CG GLU A 64 10.798 -10.019 4.164 1.00 24.16 C ATOM 1026 CD GLU A 64 11.665 -11.066 4.907 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.507 -10.691 5.720 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.446 -12.257 4.586 1.00 31.72 O ATOM 0 H GLU A 64 9.540 -7.273 2.409 1.00 10.04 H new ATOM 0 HA GLU A 64 8.517 -8.458 3.901 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.010 -8.428 5.558 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.591 -9.426 5.810 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.990 -10.539 3.649 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.409 -9.542 3.398 1.00 24.16 H new ATOM 1035 N SER A 65 8.711 -5.595 5.007 1.00 6.85 N ATOM 1036 CA SER A 65 7.917 -4.546 5.559 1.00 6.90 C ATOM 1037 C SER A 65 6.452 -4.778 5.475 1.00 4.72 C ATOM 1038 O SER A 65 5.941 -5.346 4.527 1.00 3.91 O ATOM 1039 CB SER A 65 8.127 -3.198 4.820 1.00 7.28 C ATOM 1040 OG SER A 65 9.497 -2.773 4.742 1.00 10.56 O ATOM 0 H SER A 65 9.320 -5.240 4.270 1.00 6.85 H new ATOM 0 HA SER A 65 8.249 -4.520 6.597 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.728 -3.285 3.809 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.548 -2.426 5.326 1.00 7.28 H new ATOM 0 HG SER A 65 9.983 -3.349 4.116 1.00 10.56 H new ATOM 1046 N THR A 66 5.685 -4.326 6.486 1.00 4.48 N ATOM 1047 CA THR A 66 4.297 -4.603 6.693 1.00 3.80 C ATOM 1048 C THR A 66 3.565 -3.367 6.388 1.00 4.60 C ATOM 1049 O THR A 66 3.457 -2.414 7.174 1.00 5.33 O ATOM 1050 CB THR A 66 4.062 -5.041 8.102 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.878 -6.183 8.399 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.599 -5.497 8.195 1.00 3.40 C ATOM 0 H THR A 66 6.067 -3.721 7.213 1.00 4.48 H new ATOM 0 HA THR A 66 3.954 -5.413 6.049 1.00 3.80 H new ATOM 0 HB THR A 66 4.293 -4.227 8.789 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.721 -6.465 9.324 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.384 -5.826 9.212 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.942 -4.667 7.936 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.430 -6.322 7.503 1.00 3.40 H new ATOM 1060 N LEU A 67 2.901 -3.343 5.225 1.00 4.17 N ATOM 1061 CA LEU A 67 2.159 -2.212 4.781 1.00 3.85 C ATOM 1062 C LEU A 67 0.724 -2.379 5.271 1.00 3.80 C ATOM 1063 O LEU A 67 -0.038 -3.155 4.755 1.00 5.54 O ATOM 1064 CB LEU A 67 2.209 -2.069 3.273 1.00 7.18 C ATOM 1065 CG LEU A 67 3.444 -1.285 2.643 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.819 -1.825 3.142 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.370 -1.065 1.131 1.00 11.66 C ATOM 0 H LEU A 67 2.879 -4.130 4.576 1.00 4.17 H new ATOM 0 HA LEU A 67 2.595 -1.300 5.189 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.191 -3.069 2.841 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.295 -1.568 2.953 1.00 7.18 H new ATOM 0 HG LEU A 67 3.359 -0.273 3.040 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.624 -1.253 2.680 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.878 -1.724 4.226 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.918 -2.876 2.870 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.255 -0.523 0.798 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.323 -2.029 0.625 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.479 -0.485 0.891 1.00 11.66 H new ATOM 1079 N HIS A 68 0.221 -1.646 6.331 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.192 -1.818 6.670 1.00 4.17 C ATOM 1081 C HIS A 68 -2.085 -1.053 5.776 1.00 5.32 C ATOM 1082 O HIS A 68 -1.643 -0.057 5.162 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.460 -1.457 8.125 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.778 -2.449 8.989 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.425 -2.169 9.626 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.004 -3.760 9.381 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.749 -3.176 10.449 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.092 -4.194 10.320 1.00 16.30 N ATOM 0 H HIS A 68 0.746 -0.988 6.907 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.416 -2.875 6.526 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.094 -0.453 8.340 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.532 -1.455 8.324 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.805 -4.373 8.994 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.587 -3.161 11.130 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.069 -5.091 10.804 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.338 -1.554 5.525 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.292 -0.916 4.655 1.00 3.97 C ATOM 1098 C LEU A 69 -5.588 -0.560 5.446 1.00 5.07 C ATOM 1099 O LEU A 69 -6.174 -1.386 6.166 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.573 -1.886 3.499 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.544 -1.493 2.378 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.355 -0.209 1.543 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.821 -2.591 1.328 1.00 9.96 C ATOM 0 H LEU A 69 -3.683 -2.419 5.941 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.903 0.022 4.258 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.616 -2.116 3.031 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.944 -2.812 3.938 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.361 -1.301 3.074 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.157 -0.131 0.809 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.380 0.660 2.201 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.395 -0.247 1.029 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.519 -2.212 0.581 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.887 -2.874 0.842 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.253 -3.463 1.819 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.068 0.705 5.329 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.424 1.080 5.692 1.00 6.26 C ATOM 1117 C VAL A 70 -8.105 1.500 4.381 1.00 9.22 C ATOM 1118 O VAL A 70 -7.523 1.698 3.291 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.466 2.253 6.751 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.802 1.721 8.038 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.866 3.588 6.295 1.00 8.54 C ATOM 0 H VAL A 70 -5.509 1.482 4.977 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.935 0.244 6.170 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.510 2.519 6.915 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.809 2.501 8.800 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.354 0.854 8.401 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.773 1.432 7.824 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.949 4.318 7.100 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.816 3.447 6.040 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.406 3.950 5.420 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.452 1.455 4.430 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.283 1.847 3.278 1.00 16.06 C ATOM 1133 C LEU A 71 -11.031 3.177 3.585 1.00 18.09 C ATOM 1134 O LEU A 71 -11.595 3.364 4.648 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.247 0.752 2.772 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.629 -0.614 2.456 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.777 -1.405 1.831 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.437 -0.566 1.480 1.00 19.57 C ATOM 0 H LEU A 71 -9.982 1.154 5.248 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.594 2.001 2.448 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.024 0.609 3.523 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.738 1.120 1.871 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.215 -1.054 3.363 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.430 -2.404 1.569 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.597 -1.481 2.545 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.124 -0.894 0.933 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.062 -1.576 1.313 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.761 -0.138 0.531 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.644 0.050 1.904 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.875 4.019 2.573 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.188 5.393 2.610 1.00 25.83 C ATOM 1152 C ARG A 72 -12.532 5.613 1.958 1.00 27.74 C ATOM 1153 O ARG A 72 -12.896 5.086 0.936 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.157 6.212 1.810 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.377 7.686 1.838 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.460 8.293 0.829 1.00 34.05 C ATOM 1157 NE ARG A 72 -9.622 9.792 0.921 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.123 10.563 -0.031 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.063 10.196 -0.821 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.618 11.785 -0.160 1.00 35.02 N ATOM 0 H ARG A 72 -10.506 3.721 1.670 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.189 5.710 3.653 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.162 5.999 2.201 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.171 5.876 0.773 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.415 7.924 1.605 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.173 8.086 2.831 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.427 8.005 1.026 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.704 7.941 -0.173 1.00 34.05 H new ATOM 0 HE ARG A 72 -10.113 10.207 1.713 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -7.619 9.288 -0.688 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -7.719 10.832 -1.541 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -10.360 12.103 0.464 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.258 12.408 -0.883 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.277 6.575 2.490 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.572 6.950 1.981 1.00 30.76 C ATOM 1176 C LEU A 73 -14.460 8.157 1.050 1.00 32.18 C ATOM 1177 O LEU A 73 -13.492 8.955 1.114 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.528 7.311 3.148 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.859 6.138 4.156 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.935 6.677 5.125 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.394 4.887 3.481 1.00 29.11 C ATOM 0 H LEU A 73 -12.985 7.120 3.301 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.969 6.099 1.427 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.089 8.135 3.711 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.464 7.677 2.726 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.936 5.845 4.656 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.199 5.901 5.844 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.545 7.546 5.655 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.822 6.965 4.560 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.598 4.126 4.234 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.314 5.126 2.948 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.654 4.509 2.775 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.431 8.300 0.119 1.00 33.82 N ATOM 1194 CA ARG A 74 -15.458 9.352 -0.883 1.00 35.33 C ATOM 1195 C ARG A 74 -15.378 10.727 -0.322 1.00 36.22 C ATOM 1196 O ARG A 74 -14.670 11.643 -0.818 1.00 36.70 O ATOM 1197 CB ARG A 74 -16.670 9.181 -1.863 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.674 7.905 -2.726 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.513 7.810 -3.674 1.00 39.75 C ATOM 1200 NE ARG A 74 -15.663 6.491 -4.485 1.00 41.13 N ATOM 1201 CZ ARG A 74 -14.803 6.025 -5.382 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.704 6.684 -5.716 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -14.956 4.815 -5.969 1.00 41.93 N ATOM 0 H ARG A 74 -16.227 7.666 0.055 1.00 33.82 H new ATOM 0 HA ARG A 74 -14.542 9.232 -1.461 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -17.589 9.201 -1.277 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -16.697 10.044 -2.528 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.668 7.034 -2.070 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.601 7.867 -3.297 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.496 8.670 -4.344 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -14.571 7.815 -3.125 1.00 39.75 H new ATOM 0 HE ARG A 74 -16.499 5.933 -4.311 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.495 7.582 -5.279 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -13.066 6.294 -6.410 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -15.754 4.227 -5.726 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -14.274 4.491 -6.654 1.00 41.93 H new ATOM 1217 N GLY A 75 -16.100 10.938 0.776 1.00 36.31 N ATOM 1218 CA GLY A 75 -16.168 12.284 1.435 1.00 36.07 C ATOM 1219 C GLY A 75 -14.946 12.577 2.364 1.00 36.16 C ATOM 1220 O GLY A 75 -14.838 13.673 2.920 1.00 36.26 O ATOM 0 H GLY A 75 -16.649 10.215 1.241 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -16.225 13.055 0.667 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -17.085 12.349 2.021 1.00 36.07 H new ATOM 1224 N GLY A 76 -14.023 11.588 2.461 1.00 36.05 N ATOM 1225 CA GLY A 76 -12.875 11.777 3.358 1.00 36.19 C ATOM 1226 C GLY A 76 -11.504 11.891 2.634 1.00 36.20 C ATOM 1227 O GLY A 76 -10.630 11.085 3.015 1.00 0.00 O ATOM 1228 OXT GLY A 76 -11.285 12.768 1.744 1.00 0.00 O ATOM 0 H GLY A 76 -14.051 10.702 1.957 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -13.036 12.679 3.949 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -12.834 10.941 4.057 1.00 36.19 H new TER 1232 GLY A 76