USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 THR OG1 : rot -59:sc= 0.396 USER MOD Set 1.2: A 25 ASN : amide:sc= 1.59 K(o=2,f=-5.5!) USER MOD Set 2.1: A 6 LYS NZ :NH3+ -175:sc= 0.69 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 140:sc= 0.628 USER MOD Set 3.1: A 7 THR OG1 : rot 110:sc= 0.765 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.172 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 149:sc= 1.28 (180deg=0.879) USER MOD Single : A 2 GLN : amide:sc= -0.117 K(o=-0.12,f=-3.9!) USER MOD Single : A 11 LYS NZ :NH3+ -128:sc= 1.2 (180deg=-0.707!) USER MOD Single : A 14 THR OG1 : rot -59:sc= 0.02 USER MOD Single : A 20 SER OG : rot 180:sc= 0.077 USER MOD Single : A 27 LYS NZ :NH3+ 150:sc= 1.14 (180deg=0.583) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0172 X(o=-0.017,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.516 K(o=-0.52,f=-6.6!) USER MOD Single : A 41 GLN : amide:sc= 0.115 K(o=0.12,f=-2.5!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot -53:sc= 1.25 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 58:sc= -0.278 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0.016) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 175:sc= 1.15 (180deg=1.11) USER MOD Single : A 65 SER OG : rot 83:sc= 1.17 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) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.217 5.324 -2.994 1.00 9.67 N ATOM 2 CA MET A 1 -11.860 5.973 -1.713 1.00 10.38 C ATOM 3 C MET A 1 -10.386 6.148 -1.583 1.00 9.62 C ATOM 4 O MET A 1 -9.627 5.806 -2.488 1.00 9.62 O ATOM 5 CB MET A 1 -12.472 5.168 -0.554 1.00 13.77 C ATOM 6 CG MET A 1 -11.789 3.815 -0.342 1.00 16.29 C ATOM 7 SD MET A 1 -12.942 2.560 0.291 1.00 17.17 S ATOM 8 CE MET A 1 -11.635 1.386 0.750 1.00 16.11 C ATOM 0 H1 MET A 1 -13.080 4.757 -2.867 1.00 9.67 H new ATOM 0 H2 MET A 1 -12.384 6.052 -3.717 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.438 4.706 -3.299 1.00 9.67 H new ATOM 0 HA MET A 1 -12.277 6.980 -1.683 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.402 5.752 0.364 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.532 5.007 -0.750 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.363 3.473 -1.285 1.00 16.29 H new ATOM 0 HG3 MET A 1 -10.962 3.933 0.358 1.00 16.29 H new ATOM 0 HE1 MET A 1 -12.084 0.491 1.181 1.00 16.11 H new ATOM 0 HE2 MET A 1 -11.063 1.114 -0.137 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.972 1.847 1.482 1.00 16.11 H new ATOM 20 N GLN A 2 -9.915 6.766 -0.484 1.00 9.27 N ATOM 21 CA GLN A 2 -8.520 7.008 -0.289 1.00 9.07 C ATOM 22 C GLN A 2 -7.920 6.272 0.860 1.00 8.72 C ATOM 23 O GLN A 2 -8.521 6.103 1.920 1.00 8.22 O ATOM 24 CB GLN A 2 -8.487 8.506 0.055 1.00 14.46 C ATOM 25 CG GLN A 2 -8.677 9.443 -1.140 1.00 17.01 C ATOM 26 CD GLN A 2 -8.824 10.895 -0.706 1.00 20.10 C ATOM 27 OE1 GLN A 2 -7.858 11.555 -0.327 1.00 21.89 O ATOM 28 NE2 GLN A 2 -10.088 11.386 -0.807 1.00 19.49 N ATOM 0 H GLN A 2 -10.508 7.101 0.276 1.00 9.27 H new ATOM 0 HA GLN A 2 -7.956 6.690 -1.166 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -9.266 8.713 0.789 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -7.533 8.734 0.530 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -7.825 9.350 -1.813 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -9.561 9.141 -1.701 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -10.845 10.783 -1.129 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -10.279 12.357 -0.561 1.00 19.49 H new ATOM 37 N ILE A 3 -6.703 5.727 0.687 1.00 5.87 N ATOM 38 CA ILE A 3 -5.949 5.090 1.722 1.00 5.07 C ATOM 39 C ILE A 3 -4.690 5.842 1.983 1.00 4.01 C ATOM 40 O ILE A 3 -3.969 6.287 1.091 1.00 4.61 O ATOM 41 CB ILE A 3 -5.641 3.644 1.463 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.106 3.356 0.051 1.00 4.72 C ATOM 43 CG2 ILE A 3 -6.883 2.778 1.734 1.00 5.58 C ATOM 44 CD1 ILE A 3 -4.437 1.993 -0.117 1.00 10.83 C ATOM 0 H ILE A 3 -6.223 5.730 -0.213 1.00 5.87 H new ATOM 0 HA ILE A 3 -6.589 5.106 2.604 1.00 5.07 H new ATOM 0 HB ILE A 3 -4.837 3.386 2.152 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -5.932 3.429 -0.657 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.388 4.132 -0.215 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -6.646 1.732 1.542 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -7.189 2.896 2.773 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -7.695 3.092 1.079 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.092 1.881 -1.145 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -3.587 1.919 0.561 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.154 1.205 0.113 1.00 10.83 H new ATOM 56 N PHE A 4 -4.324 5.948 3.273 1.00 4.55 N ATOM 57 CA PHE A 4 -3.124 6.647 3.615 1.00 4.68 C ATOM 58 C PHE A 4 -2.004 5.697 3.867 1.00 5.30 C ATOM 59 O PHE A 4 -2.027 4.848 4.756 1.00 5.58 O ATOM 60 CB PHE A 4 -3.311 7.416 4.934 1.00 4.83 C ATOM 61 CG PHE A 4 -4.312 8.517 4.854 1.00 7.97 C ATOM 62 CD1 PHE A 4 -4.636 9.205 3.709 1.00 8.34 C ATOM 63 CD2 PHE A 4 -4.884 8.878 6.051 1.00 6.69 C ATOM 64 CE1 PHE A 4 -5.528 10.245 3.826 1.00 10.61 C ATOM 65 CE2 PHE A 4 -5.785 9.910 6.167 1.00 9.10 C ATOM 66 CZ PHE A 4 -6.109 10.598 5.021 1.00 8.90 C ATOM 0 H PHE A 4 -4.843 5.561 4.061 1.00 4.55 H new ATOM 0 HA PHE A 4 -2.902 7.311 2.780 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -3.617 6.716 5.711 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -2.351 7.832 5.240 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -4.207 8.939 2.754 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -4.614 8.327 6.939 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -5.783 10.809 2.941 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -6.221 10.170 7.120 1.00 9.10 H new ATOM 0 HZ PHE A 4 -6.817 11.412 5.060 1.00 8.90 H new ATOM 76 N VAL A 5 -0.994 5.804 2.985 1.00 4.44 N ATOM 77 CA VAL A 5 0.155 4.964 3.115 1.00 3.87 C ATOM 78 C VAL A 5 1.236 5.760 3.763 1.00 4.93 C ATOM 79 O VAL A 5 1.733 6.637 3.058 1.00 6.84 O ATOM 80 CB VAL A 5 0.579 4.402 1.791 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.929 3.674 1.903 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.494 3.434 1.265 1.00 9.13 C ATOM 0 H VAL A 5 -0.971 6.455 2.200 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.081 4.101 3.738 1.00 3.87 H new ATOM 0 HB VAL A 5 0.696 5.231 1.093 1.00 2.99 H new ATOM 0 HG11 VAL A 5 2.210 3.277 0.928 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.692 4.373 2.244 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.842 2.855 2.617 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.179 3.030 0.303 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -0.628 2.618 1.975 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.437 3.967 1.143 1.00 9.13 H new ATOM 92 N LYS A 6 1.556 5.486 5.040 1.00 6.04 N ATOM 93 CA LYS A 6 2.534 6.236 5.766 1.00 6.12 C ATOM 94 C LYS A 6 3.888 5.634 5.613 1.00 6.57 C ATOM 95 O LYS A 6 4.017 4.450 5.920 1.00 5.76 O ATOM 96 CB LYS A 6 2.053 6.555 7.192 1.00 7.45 C ATOM 97 CG LYS A 6 3.087 7.497 7.811 1.00 11.12 C ATOM 98 CD LYS A 6 2.709 7.942 9.226 1.00 14.54 C ATOM 99 CE LYS A 6 1.251 8.386 9.361 1.00 18.84 C ATOM 100 NZ LYS A 6 1.071 9.715 8.734 1.00 20.55 N ATOM 0 H LYS A 6 1.129 4.732 5.578 1.00 6.04 H new ATOM 0 HA LYS A 6 2.654 7.228 5.330 1.00 6.12 H new ATOM 0 HB2 LYS A 6 1.069 7.022 7.172 1.00 7.45 H new ATOM 0 HB3 LYS A 6 1.961 5.643 7.781 1.00 7.45 H new ATOM 0 HG2 LYS A 6 4.056 6.999 7.838 1.00 11.12 H new ATOM 0 HG3 LYS A 6 3.198 8.376 7.176 1.00 11.12 H new ATOM 0 HD2 LYS A 6 2.895 7.121 9.918 1.00 14.54 H new ATOM 0 HD3 LYS A 6 3.359 8.764 9.525 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.594 7.658 8.886 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.970 8.429 10.413 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.101 10.050 8.902 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 1.746 10.389 9.148 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.239 9.642 7.710 1.00 20.55 H new ATOM 114 N THR A 7 4.925 6.357 5.154 1.00 7.41 N ATOM 115 CA THR A 7 6.269 5.872 5.081 1.00 7.48 C ATOM 116 C THR A 7 6.862 5.836 6.447 1.00 8.75 C ATOM 117 O THR A 7 6.408 6.503 7.376 1.00 8.58 O ATOM 118 CB THR A 7 7.077 6.567 4.026 1.00 9.61 C ATOM 119 OG1 THR A 7 7.340 7.918 4.375 1.00 11.78 O ATOM 120 CG2 THR A 7 6.328 6.669 2.687 1.00 9.17 C ATOM 0 H THR A 7 4.824 7.316 4.821 1.00 7.41 H new ATOM 0 HA THR A 7 6.272 4.840 4.730 1.00 7.48 H new ATOM 0 HB THR A 7 7.984 5.969 3.941 1.00 9.61 H new ATOM 0 HG1 THR A 7 8.292 8.023 4.581 1.00 11.78 H new ATOM 0 HG21 THR A 7 6.956 7.180 1.957 1.00 9.17 H new ATOM 0 HG22 THR A 7 6.092 5.668 2.325 1.00 9.17 H new ATOM 0 HG23 THR A 7 5.405 7.231 2.828 1.00 9.17 H new ATOM 128 N LEU A 8 7.984 5.106 6.584 1.00 9.84 N ATOM 129 CA LEU A 8 8.685 4.986 7.825 1.00 14.15 C ATOM 130 C LEU A 8 9.407 6.217 8.252 1.00 17.37 C ATOM 131 O LEU A 8 9.605 6.446 9.444 1.00 17.01 O ATOM 132 CB LEU A 8 9.640 3.783 7.909 1.00 16.63 C ATOM 133 CG LEU A 8 9.997 3.345 9.339 1.00 18.88 C ATOM 134 CD1 LEU A 8 8.789 2.838 10.145 1.00 18.59 C ATOM 135 CD2 LEU A 8 11.066 2.239 9.364 1.00 19.31 C ATOM 0 H LEU A 8 8.413 4.589 5.817 1.00 9.84 H new ATOM 0 HA LEU A 8 7.867 4.816 8.525 1.00 14.15 H new ATOM 0 HB2 LEU A 8 9.187 2.940 7.388 1.00 16.63 H new ATOM 0 HB3 LEU A 8 10.560 4.029 7.379 1.00 16.63 H new ATOM 0 HG LEU A 8 10.381 4.254 9.803 1.00 18.88 H new ATOM 0 HD11 LEU A 8 9.114 2.546 11.144 1.00 18.59 H new ATOM 0 HD12 LEU A 8 8.045 3.631 10.223 1.00 18.59 H new ATOM 0 HD13 LEU A 8 8.350 1.977 9.640 1.00 18.59 H new ATOM 0 HD21 LEU A 8 11.282 1.965 10.397 1.00 19.31 H new ATOM 0 HD22 LEU A 8 10.698 1.365 8.827 1.00 19.31 H new ATOM 0 HD23 LEU A 8 11.976 2.602 8.886 1.00 19.31 H new ATOM 147 N THR A 9 9.737 7.115 7.307 1.00 18.33 N ATOM 148 CA THR A 9 10.318 8.411 7.472 1.00 19.24 C ATOM 149 C THR A 9 9.332 9.377 8.033 1.00 19.48 C ATOM 150 O THR A 9 9.423 9.619 9.236 1.00 23.14 O ATOM 151 CB THR A 9 11.060 8.967 6.293 1.00 18.97 C ATOM 152 OG1 THR A 9 10.238 8.875 5.139 1.00 20.24 O ATOM 153 CG2 THR A 9 12.323 8.133 6.022 1.00 19.70 C ATOM 0 H THR A 9 9.578 6.907 6.321 1.00 18.33 H new ATOM 0 HA THR A 9 11.114 8.255 8.200 1.00 19.24 H new ATOM 0 HB THR A 9 11.327 10.002 6.508 1.00 18.97 H new ATOM 0 HG1 THR A 9 10.718 9.239 4.366 1.00 20.24 H new ATOM 0 HG21 THR A 9 12.854 8.545 5.164 1.00 19.70 H new ATOM 0 HG22 THR A 9 12.972 8.160 6.898 1.00 19.70 H new ATOM 0 HG23 THR A 9 12.040 7.102 5.812 1.00 19.70 H new ATOM 161 N GLY A 10 8.392 9.939 7.252 1.00 19.43 N ATOM 162 CA GLY A 10 7.247 10.741 7.555 1.00 18.74 C ATOM 163 C GLY A 10 6.545 11.302 6.367 1.00 17.62 C ATOM 164 O GLY A 10 6.276 12.501 6.318 1.00 19.74 O ATOM 0 H GLY A 10 8.453 9.803 6.243 1.00 19.43 H new ATOM 0 HA2 GLY A 10 6.540 10.139 8.126 1.00 18.74 H new ATOM 0 HA3 GLY A 10 7.558 11.564 8.198 1.00 18.74 H new ATOM 168 N LYS A 11 6.354 10.473 5.325 1.00 13.56 N ATOM 169 CA LYS A 11 5.645 10.951 4.178 1.00 11.91 C ATOM 170 C LYS A 11 4.442 10.073 4.140 1.00 10.18 C ATOM 171 O LYS A 11 4.431 8.899 4.506 1.00 9.10 O ATOM 172 CB LYS A 11 6.448 10.743 2.883 1.00 13.43 C ATOM 173 CG LYS A 11 5.835 11.545 1.734 1.00 16.69 C ATOM 174 CD LYS A 11 6.528 11.428 0.375 1.00 17.92 C ATOM 175 CE LYS A 11 5.808 12.224 -0.715 1.00 20.81 C ATOM 176 NZ LYS A 11 6.455 12.057 -2.035 1.00 21.93 N ATOM 0 H LYS A 11 6.677 9.507 5.274 1.00 13.56 H new ATOM 0 HA LYS A 11 5.433 12.018 4.244 1.00 11.91 H new ATOM 0 HB2 LYS A 11 7.482 11.051 3.037 1.00 13.43 H new ATOM 0 HB3 LYS A 11 6.465 9.684 2.626 1.00 13.43 H new ATOM 0 HG2 LYS A 11 4.797 11.233 1.616 1.00 16.69 H new ATOM 0 HG3 LYS A 11 5.821 12.596 2.021 1.00 16.69 H new ATOM 0 HD2 LYS A 11 7.555 11.782 0.462 1.00 17.92 H new ATOM 0 HD3 LYS A 11 6.576 10.379 0.084 1.00 17.92 H new ATOM 0 HE2 LYS A 11 4.769 11.900 -0.776 1.00 20.81 H new ATOM 0 HE3 LYS A 11 5.797 13.280 -0.447 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 6.649 12.992 -2.447 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 7.349 11.537 -1.920 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 5.823 11.524 -2.666 1.00 21.93 H new ATOM 190 N THR A 12 3.302 10.668 3.743 1.00 9.63 N ATOM 191 CA THR A 12 2.056 9.975 3.639 1.00 9.85 C ATOM 192 C THR A 12 1.594 10.154 2.234 1.00 11.66 C ATOM 193 O THR A 12 1.326 11.246 1.737 1.00 12.33 O ATOM 194 CB THR A 12 0.930 10.346 4.558 1.00 10.85 C ATOM 195 OG1 THR A 12 1.394 10.322 5.900 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.205 9.313 4.452 1.00 9.63 C ATOM 0 H THR A 12 3.246 11.654 3.488 1.00 9.63 H new ATOM 0 HA THR A 12 2.283 8.954 3.948 1.00 9.85 H new ATOM 0 HB THR A 12 0.571 11.337 4.279 1.00 10.85 H new ATOM 0 HG1 THR A 12 1.012 11.079 6.392 1.00 10.91 H new ATOM 0 HG21 THR A 12 -1.016 9.594 5.124 1.00 9.63 H new ATOM 0 HG22 THR A 12 -0.576 9.284 3.427 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.172 8.329 4.729 1.00 9.63 H new ATOM 204 N ILE A 13 1.507 9.049 1.471 1.00 10.42 N ATOM 205 CA ILE A 13 1.006 9.037 0.132 1.00 11.84 C ATOM 206 C ILE A 13 -0.423 8.614 0.142 1.00 10.55 C ATOM 207 O ILE A 13 -0.866 7.822 0.973 1.00 11.92 O ATOM 208 CB ILE A 13 1.823 8.078 -0.681 1.00 14.86 C ATOM 209 CG1 ILE A 13 3.286 8.541 -0.785 1.00 14.87 C ATOM 210 CG2 ILE A 13 1.267 7.631 -2.044 1.00 17.08 C ATOM 211 CD1 ILE A 13 4.233 7.930 0.247 1.00 16.46 C ATOM 0 H ILE A 13 1.797 8.128 1.800 1.00 10.42 H new ATOM 0 HA ILE A 13 1.075 10.033 -0.305 1.00 11.84 H new ATOM 0 HB ILE A 13 1.759 7.158 -0.099 1.00 14.86 H new ATOM 0 HG12 ILE A 13 3.657 8.302 -1.782 1.00 14.87 H new ATOM 0 HG13 ILE A 13 3.316 9.626 -0.685 1.00 14.87 H new ATOM 0 HG21 ILE A 13 1.967 6.940 -2.513 1.00 17.08 H new ATOM 0 HG22 ILE A 13 0.308 7.134 -1.900 1.00 17.08 H new ATOM 0 HG23 ILE A 13 1.132 8.502 -2.685 1.00 17.08 H new ATOM 0 HD11 ILE A 13 5.240 8.318 0.092 1.00 16.46 H new ATOM 0 HD12 ILE A 13 3.895 8.190 1.250 1.00 16.46 H new ATOM 0 HD13 ILE A 13 4.241 6.846 0.136 1.00 16.46 H new ATOM 223 N THR A 14 -1.243 9.388 -0.591 1.00 9.39 N ATOM 224 CA THR A 14 -2.665 9.243 -0.598 1.00 9.63 C ATOM 225 C THR A 14 -2.991 8.518 -1.858 1.00 11.20 C ATOM 226 O THR A 14 -2.930 9.132 -2.923 1.00 11.63 O ATOM 227 CB THR A 14 -3.407 10.535 -0.425 1.00 10.38 C ATOM 228 OG1 THR A 14 -3.325 11.079 0.885 1.00 16.30 O ATOM 229 CG2 THR A 14 -4.924 10.366 -0.611 1.00 11.66 C ATOM 0 H THR A 14 -0.907 10.137 -1.197 1.00 9.39 H new ATOM 0 HA THR A 14 -3.001 8.674 0.269 1.00 9.63 H new ATOM 0 HB THR A 14 -2.935 11.175 -1.171 1.00 10.38 H new ATOM 0 HG1 THR A 14 -3.693 10.439 1.529 1.00 16.30 H new ATOM 0 HG21 THR A 14 -5.417 11.329 -0.476 1.00 11.66 H new ATOM 0 HG22 THR A 14 -5.128 9.992 -1.614 1.00 11.66 H new ATOM 0 HG23 THR A 14 -5.304 9.658 0.125 1.00 11.66 H new ATOM 237 N LEU A 15 -3.251 7.199 -1.864 1.00 8.29 N ATOM 238 CA LEU A 15 -3.574 6.418 -3.018 1.00 9.03 C ATOM 239 C LEU A 15 -5.061 6.331 -2.993 1.00 8.59 C ATOM 240 O LEU A 15 -5.755 6.117 -2.001 1.00 7.79 O ATOM 241 CB LEU A 15 -3.042 5.001 -2.741 1.00 11.08 C ATOM 242 CG LEU A 15 -1.520 4.787 -2.690 1.00 15.79 C ATOM 243 CD1 LEU A 15 -1.246 3.292 -2.453 1.00 15.27 C ATOM 244 CD2 LEU A 15 -0.797 5.362 -3.920 1.00 15.88 C ATOM 0 H LEU A 15 -3.235 6.643 -1.009 1.00 8.29 H new ATOM 0 HA LEU A 15 -3.178 6.820 -3.950 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -3.455 4.672 -1.788 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -3.444 4.340 -3.508 1.00 11.08 H new ATOM 0 HG LEU A 15 -1.101 5.351 -1.857 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.170 3.121 -2.414 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -1.697 2.985 -1.509 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -1.677 2.710 -3.268 1.00 15.27 H new ATOM 0 HD21 LEU A 15 0.274 5.182 -3.830 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -1.172 4.877 -4.822 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -0.981 6.435 -3.982 1.00 15.88 H new ATOM 256 N GLU A 16 -5.689 6.498 -4.171 1.00 11.04 N ATOM 257 CA GLU A 16 -7.061 6.238 -4.480 1.00 11.50 C ATOM 258 C GLU A 16 -7.287 4.816 -4.865 1.00 10.13 C ATOM 259 O GLU A 16 -6.787 4.401 -5.909 1.00 9.83 O ATOM 260 CB GLU A 16 -7.544 7.155 -5.616 1.00 17.22 C ATOM 261 CG GLU A 16 -7.479 8.642 -5.262 1.00 23.33 C ATOM 262 CD GLU A 16 -7.639 9.540 -6.480 1.00 26.99 C ATOM 263 OE1 GLU A 16 -6.723 9.718 -7.327 1.00 28.90 O ATOM 264 OE2 GLU A 16 -8.761 10.095 -6.628 1.00 28.86 O ATOM 0 H GLU A 16 -5.184 6.850 -4.985 1.00 11.04 H new ATOM 0 HA GLU A 16 -7.633 6.442 -3.575 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -6.938 6.973 -6.503 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -8.571 6.894 -5.873 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -8.261 8.874 -4.539 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -6.525 8.856 -4.780 1.00 23.33 H new ATOM 271 N VAL A 17 -8.115 4.071 -4.110 1.00 8.99 N ATOM 272 CA VAL A 17 -8.271 2.654 -4.224 1.00 8.85 C ATOM 273 C VAL A 17 -9.748 2.464 -4.281 1.00 8.04 C ATOM 274 O VAL A 17 -10.531 3.322 -3.878 1.00 8.99 O ATOM 275 CB VAL A 17 -7.589 1.774 -3.220 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.057 1.863 -3.329 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.078 2.021 -1.784 1.00 10.54 C ATOM 0 H VAL A 17 -8.705 4.478 -3.384 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.739 2.310 -5.111 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.872 0.751 -3.466 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.601 1.211 -2.584 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.744 1.551 -4.325 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.739 2.891 -3.154 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.550 1.356 -1.100 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -7.883 3.057 -1.506 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.149 1.825 -1.726 1.00 10.54 H new ATOM 287 N GLU A 18 -10.128 1.298 -4.835 1.00 7.29 N ATOM 288 CA GLU A 18 -11.376 0.616 -4.687 1.00 7.08 C ATOM 289 C GLU A 18 -11.388 -0.395 -3.593 1.00 6.45 C ATOM 290 O GLU A 18 -10.314 -0.978 -3.453 1.00 5.28 O ATOM 291 CB GLU A 18 -11.812 -0.066 -5.995 1.00 10.28 C ATOM 292 CG GLU A 18 -12.001 0.897 -7.170 1.00 12.65 C ATOM 293 CD GLU A 18 -13.246 1.764 -7.053 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.305 1.233 -6.626 1.00 14.33 O ATOM 295 OE2 GLU A 18 -13.183 2.959 -7.448 1.00 18.17 O ATOM 0 H GLU A 18 -9.495 0.784 -5.448 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.083 1.401 -4.420 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -11.067 -0.813 -6.268 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.748 -0.597 -5.821 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -11.125 1.542 -7.245 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -12.054 0.323 -8.095 1.00 12.65 H new ATOM 302 N PRO A 19 -12.426 -0.684 -2.866 1.00 7.24 N ATOM 303 CA PRO A 19 -12.341 -1.575 -1.746 1.00 7.07 C ATOM 304 C PRO A 19 -12.153 -3.005 -2.120 1.00 6.65 C ATOM 305 O PRO A 19 -11.804 -3.784 -1.234 1.00 6.37 O ATOM 306 CB PRO A 19 -13.670 -1.342 -1.029 1.00 7.61 C ATOM 307 CG PRO A 19 -14.672 -0.959 -2.130 1.00 8.16 C ATOM 308 CD PRO A 19 -13.742 -0.074 -2.975 1.00 7.49 C ATOM 0 HA PRO A 19 -11.464 -1.372 -1.131 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -13.993 -2.239 -0.500 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -13.581 -0.549 -0.287 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -15.051 -1.822 -2.678 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -15.538 -0.420 -1.747 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -14.072 -0.035 -4.013 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.732 0.951 -2.605 1.00 7.49 H new ATOM 316 N SER A 20 -12.250 -3.312 -3.426 1.00 6.80 N ATOM 317 CA SER A 20 -12.028 -4.517 -4.163 1.00 6.28 C ATOM 318 C SER A 20 -10.634 -4.660 -4.669 1.00 8.45 C ATOM 319 O SER A 20 -10.245 -5.693 -5.213 1.00 7.26 O ATOM 320 CB SER A 20 -12.989 -4.459 -5.361 1.00 8.57 C ATOM 321 OG SER A 20 -13.027 -3.245 -6.097 1.00 11.13 O ATOM 0 H SER A 20 -12.536 -2.576 -4.072 1.00 6.80 H new ATOM 0 HA SER A 20 -12.197 -5.370 -3.506 1.00 6.28 H new ATOM 0 HB2 SER A 20 -12.724 -5.263 -6.047 1.00 8.57 H new ATOM 0 HB3 SER A 20 -13.996 -4.667 -4.999 1.00 8.57 H new ATOM 0 HG SER A 20 -13.670 -3.328 -6.832 1.00 11.13 H new ATOM 327 N ASP A 21 -9.766 -3.640 -4.546 1.00 7.50 N ATOM 328 CA ASP A 21 -8.382 -3.682 -4.905 1.00 7.70 C ATOM 329 C ASP A 21 -7.541 -4.554 -4.038 1.00 7.08 C ATOM 330 O ASP A 21 -7.965 -4.865 -2.926 1.00 8.11 O ATOM 331 CB ASP A 21 -7.664 -2.327 -4.783 1.00 11.00 C ATOM 332 CG ASP A 21 -8.067 -1.364 -5.890 1.00 15.32 C ATOM 333 OD1 ASP A 21 -8.423 -1.813 -7.012 1.00 18.03 O ATOM 334 OD2 ASP A 21 -7.910 -0.119 -5.775 1.00 14.36 O ATOM 0 H ASP A 21 -10.047 -2.733 -4.174 1.00 7.50 H new ATOM 0 HA ASP A 21 -8.454 -4.047 -5.930 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.893 -1.882 -3.815 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.586 -2.484 -4.815 1.00 11.00 H new ATOM 339 N THR A 22 -6.435 -5.075 -4.599 1.00 5.37 N ATOM 340 CA THR A 22 -5.608 -6.026 -3.925 1.00 6.01 C ATOM 341 C THR A 22 -4.356 -5.337 -3.504 1.00 8.01 C ATOM 342 O THR A 22 -4.034 -4.237 -3.951 1.00 8.11 O ATOM 343 CB THR A 22 -5.232 -7.165 -4.826 1.00 8.92 C ATOM 344 OG1 THR A 22 -4.768 -6.707 -6.087 1.00 10.22 O ATOM 345 CG2 THR A 22 -6.501 -7.970 -5.152 1.00 9.65 C ATOM 0 H THR A 22 -6.110 -4.832 -5.535 1.00 5.37 H new ATOM 0 HA THR A 22 -6.160 -6.423 -3.074 1.00 6.01 H new ATOM 0 HB THR A 22 -4.461 -7.739 -4.312 1.00 8.92 H new ATOM 0 HG1 THR A 22 -5.466 -6.170 -6.517 1.00 10.22 H new ATOM 0 HG21 THR A 22 -6.245 -8.803 -5.807 1.00 9.65 H new ATOM 0 HG22 THR A 22 -6.935 -8.354 -4.229 1.00 9.65 H new ATOM 0 HG23 THR A 22 -7.223 -7.324 -5.651 1.00 9.65 H new ATOM 353 N ILE A 23 -3.611 -5.949 -2.566 1.00 8.32 N ATOM 354 CA ILE A 23 -2.399 -5.372 -2.073 1.00 9.92 C ATOM 355 C ILE A 23 -1.367 -5.310 -3.146 1.00 10.01 C ATOM 356 O ILE A 23 -0.575 -4.371 -3.212 1.00 8.71 O ATOM 357 CB ILE A 23 -1.989 -6.117 -0.838 1.00 10.78 C ATOM 358 CG1 ILE A 23 -3.148 -6.195 0.171 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.706 -5.550 -0.207 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.821 -4.869 0.521 1.00 12.30 C ATOM 0 H ILE A 23 -3.850 -6.848 -2.147 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.543 -4.332 -1.781 1.00 9.92 H new ATOM 0 HB ILE A 23 -1.748 -7.136 -1.141 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.905 -6.870 -0.227 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -2.773 -6.643 1.091 1.00 11.38 H new ATOM 0 HG21 ILE A 23 -0.454 -6.125 0.684 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.112 -5.615 -0.925 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.866 -4.507 0.068 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -4.622 -5.046 1.239 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -3.086 -4.192 0.956 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -4.236 -4.422 -0.382 1.00 12.30 H new ATOM 372 N GLU A 24 -1.355 -6.203 -4.151 1.00 9.54 N ATOM 373 CA GLU A 24 -0.760 -6.016 -5.438 1.00 11.81 C ATOM 374 C GLU A 24 -0.948 -4.742 -6.187 1.00 11.14 C ATOM 375 O GLU A 24 -0.088 -4.153 -6.839 1.00 10.62 O ATOM 376 CB GLU A 24 -1.038 -7.268 -6.287 1.00 19.24 C ATOM 377 CG GLU A 24 -0.264 -7.435 -7.596 1.00 27.76 C ATOM 378 CD GLU A 24 -0.578 -8.795 -8.204 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.737 -8.973 -8.665 1.00 34.80 O ATOM 380 OE2 GLU A 24 0.116 -9.816 -7.954 1.00 36.51 O ATOM 0 H GLU A 24 -1.792 -7.120 -4.057 1.00 9.54 H new ATOM 0 HA GLU A 24 0.298 -5.885 -5.211 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.839 -8.142 -5.667 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -2.102 -7.281 -6.524 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.534 -6.642 -8.294 1.00 27.76 H new ATOM 0 HG3 GLU A 24 0.807 -7.346 -7.411 1.00 27.76 H new ATOM 387 N ASN A 25 -2.177 -4.196 -6.163 1.00 9.43 N ATOM 388 CA ASN A 25 -2.522 -2.989 -6.848 1.00 10.96 C ATOM 389 C ASN A 25 -2.111 -1.755 -6.121 1.00 9.68 C ATOM 390 O ASN A 25 -1.796 -0.759 -6.771 1.00 9.33 O ATOM 391 CB ASN A 25 -4.040 -2.932 -7.085 1.00 16.78 C ATOM 392 CG ASN A 25 -4.633 -4.191 -7.702 1.00 22.31 C ATOM 393 OD1 ASN A 25 -5.742 -4.529 -7.292 1.00 25.66 O ATOM 394 ND2 ASN A 25 -3.948 -4.821 -8.694 1.00 24.70 N ATOM 0 H ASN A 25 -2.956 -4.608 -5.650 1.00 9.43 H new ATOM 0 HA ASN A 25 -1.976 -3.014 -7.791 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -4.536 -2.741 -6.133 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -4.261 -2.086 -7.735 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -4.352 -5.637 -9.154 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -3.030 -4.478 -8.977 1.00 24.70 H new ATOM 401 N VAL A 26 -2.062 -1.840 -4.779 1.00 6.52 N ATOM 402 CA VAL A 26 -1.740 -0.783 -3.871 1.00 5.53 C ATOM 403 C VAL A 26 -0.298 -0.493 -4.109 1.00 4.42 C ATOM 404 O VAL A 26 0.083 0.676 -4.110 1.00 3.40 O ATOM 405 CB VAL A 26 -2.070 -1.126 -2.449 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.522 -0.056 -1.490 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.604 -1.156 -2.340 1.00 8.12 C ATOM 0 H VAL A 26 -2.263 -2.714 -4.294 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.342 0.108 -4.048 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.625 -2.084 -2.180 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.773 -0.325 -0.464 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.439 0.006 -1.595 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -1.966 0.910 -1.731 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.891 -1.403 -1.318 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.007 -0.178 -2.604 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -4.002 -1.908 -3.021 1.00 8.12 H new ATOM 417 N LYS A 27 0.539 -1.520 -4.343 1.00 2.64 N ATOM 418 CA LYS A 27 1.935 -1.423 -4.635 1.00 4.14 C ATOM 419 C LYS A 27 2.223 -0.869 -5.988 1.00 5.58 C ATOM 420 O LYS A 27 3.128 -0.040 -6.063 1.00 4.11 O ATOM 421 CB LYS A 27 2.723 -2.722 -4.393 1.00 3.97 C ATOM 422 CG LYS A 27 2.757 -3.287 -2.972 1.00 7.45 C ATOM 423 CD LYS A 27 3.534 -4.605 -2.955 1.00 9.02 C ATOM 424 CE LYS A 27 3.508 -5.404 -1.651 1.00 12.90 C ATOM 425 NZ LYS A 27 4.001 -6.793 -1.784 1.00 15.47 N ATOM 0 H LYS A 27 0.215 -2.487 -4.327 1.00 2.64 H new ATOM 0 HA LYS A 27 2.298 -0.700 -3.904 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.311 -3.490 -5.048 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.752 -2.552 -4.710 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.225 -2.570 -2.297 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.741 -3.449 -2.611 1.00 7.45 H new ATOM 0 HD2 LYS A 27 3.143 -5.240 -3.750 1.00 9.02 H new ATOM 0 HD3 LYS A 27 4.574 -4.390 -3.201 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.112 -4.885 -0.907 1.00 12.90 H new ATOM 0 HE3 LYS A 27 2.486 -5.427 -1.272 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 4.429 -7.097 -0.886 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 3.207 -7.422 -2.019 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 4.714 -6.838 -2.540 1.00 15.47 H new ATOM 439 N ALA A 28 1.482 -1.282 -7.031 1.00 6.61 N ATOM 440 CA ALA A 28 1.471 -0.719 -8.346 1.00 7.74 C ATOM 441 C ALA A 28 1.349 0.766 -8.311 1.00 9.17 C ATOM 442 O ALA A 28 1.982 1.533 -9.034 1.00 11.45 O ATOM 443 CB ALA A 28 0.382 -1.361 -9.222 1.00 7.68 C ATOM 0 H ALA A 28 0.841 -2.071 -6.947 1.00 6.61 H new ATOM 0 HA ALA A 28 2.433 -0.947 -8.805 1.00 7.74 H new ATOM 0 HB1 ALA A 28 0.401 -0.911 -10.214 1.00 7.68 H new ATOM 0 HB2 ALA A 28 0.567 -2.432 -9.306 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.595 -1.196 -8.767 1.00 7.68 H new ATOM 449 N LYS A 29 0.458 1.301 -7.457 1.00 8.96 N ATOM 450 CA LYS A 29 0.105 2.684 -7.375 1.00 7.90 C ATOM 451 C LYS A 29 1.184 3.419 -6.658 1.00 6.92 C ATOM 452 O LYS A 29 1.393 4.612 -6.871 1.00 6.87 O ATOM 453 CB LYS A 29 -1.266 3.007 -6.756 1.00 10.28 C ATOM 454 CG LYS A 29 -2.542 2.484 -7.419 1.00 14.94 C ATOM 455 CD LYS A 29 -2.619 2.582 -8.944 1.00 19.69 C ATOM 456 CE LYS A 29 -4.003 2.345 -9.550 1.00 22.63 C ATOM 457 NZ LYS A 29 -4.554 1.002 -9.260 1.00 24.98 N ATOM 0 H LYS A 29 -0.048 0.730 -6.780 1.00 8.96 H new ATOM 0 HA LYS A 29 0.005 3.014 -8.409 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -1.256 2.635 -5.732 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -1.350 4.092 -6.700 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -2.665 1.438 -7.140 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -3.389 3.028 -7.001 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -2.274 3.571 -9.245 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -1.925 1.859 -9.373 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -4.691 3.101 -9.171 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -3.946 2.480 -10.630 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -5.492 0.909 -9.700 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -3.918 0.275 -9.645 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -4.640 0.877 -8.231 1.00 24.98 H new ATOM 471 N ILE A 30 1.913 2.830 -5.693 1.00 4.57 N ATOM 472 CA ILE A 30 3.054 3.513 -5.168 1.00 5.58 C ATOM 473 C ILE A 30 4.223 3.624 -6.085 1.00 7.26 C ATOM 474 O ILE A 30 4.863 4.671 -6.178 1.00 9.46 O ATOM 475 CB ILE A 30 3.440 2.823 -3.893 1.00 5.36 C ATOM 476 CG1 ILE A 30 2.244 2.834 -2.926 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.609 3.587 -3.248 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.401 2.183 -1.552 1.00 2.00 C ATOM 0 H ILE A 30 1.723 1.913 -5.288 1.00 4.57 H new ATOM 0 HA ILE A 30 2.761 4.551 -5.008 1.00 5.58 H new ATOM 0 HB ILE A 30 3.733 1.795 -4.104 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.957 3.874 -2.768 1.00 2.94 H new ATOM 0 HG13 ILE A 30 1.409 2.346 -3.429 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.898 3.094 -2.320 1.00 2.78 H new ATOM 0 HG22 ILE A 30 5.458 3.599 -3.932 1.00 2.78 H new ATOM 0 HG23 ILE A 30 4.301 4.611 -3.034 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.468 2.277 -0.996 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.645 1.128 -1.675 1.00 2.00 H new ATOM 0 HD13 ILE A 30 3.202 2.679 -1.004 1.00 2.00 H new ATOM 490 N GLN A 31 4.539 2.554 -6.836 1.00 7.06 N ATOM 491 CA GLN A 31 5.473 2.349 -7.899 1.00 8.67 C ATOM 492 C GLN A 31 5.300 3.417 -8.924 1.00 10.90 C ATOM 493 O GLN A 31 6.282 3.976 -9.410 1.00 9.63 O ATOM 494 CB GLN A 31 5.397 0.946 -8.524 1.00 9.12 C ATOM 495 CG GLN A 31 6.532 0.516 -9.455 1.00 10.76 C ATOM 496 CD GLN A 31 6.013 -0.414 -10.543 1.00 13.78 C ATOM 497 OE1 GLN A 31 5.447 -1.462 -10.240 1.00 14.48 O ATOM 498 NE2 GLN A 31 6.377 -0.017 -11.792 1.00 14.76 N ATOM 0 H GLN A 31 4.044 1.680 -6.657 1.00 7.06 H new ATOM 0 HA GLN A 31 6.473 2.413 -7.471 1.00 8.67 H new ATOM 0 HB2 GLN A 31 5.337 0.221 -7.712 1.00 9.12 H new ATOM 0 HB3 GLN A 31 4.463 0.878 -9.082 1.00 9.12 H new ATOM 0 HG2 GLN A 31 6.989 1.395 -9.909 1.00 10.76 H new ATOM 0 HG3 GLN A 31 7.310 0.013 -8.880 1.00 10.76 H new ATOM 0 HE21 GLN A 31 6.845 0.879 -11.926 1.00 14.76 H new ATOM 0 HE22 GLN A 31 6.182 -0.616 -12.594 1.00 14.76 H new ATOM 507 N ASP A 32 4.033 3.654 -9.307 1.00 10.93 N ATOM 508 CA ASP A 32 3.633 4.746 -10.140 1.00 14.01 C ATOM 509 C ASP A 32 3.943 6.085 -9.564 1.00 14.04 C ATOM 510 O ASP A 32 4.633 6.924 -10.142 1.00 13.39 O ATOM 511 CB ASP A 32 2.112 4.665 -10.353 1.00 18.01 C ATOM 512 CG ASP A 32 1.680 5.310 -11.661 1.00 24.33 C ATOM 513 OD1 ASP A 32 2.118 4.810 -12.732 1.00 26.29 O ATOM 514 OD2 ASP A 32 0.841 6.249 -11.617 1.00 25.17 O ATOM 0 H ASP A 32 3.254 3.060 -9.024 1.00 10.93 H new ATOM 0 HA ASP A 32 4.194 4.654 -11.070 1.00 14.01 H new ATOM 0 HB2 ASP A 32 1.801 3.620 -10.345 1.00 18.01 H new ATOM 0 HB3 ASP A 32 1.604 5.156 -9.523 1.00 18.01 H new ATOM 519 N LYS A 33 3.460 6.403 -8.350 1.00 14.22 N ATOM 520 CA LYS A 33 3.693 7.700 -7.794 1.00 14.00 C ATOM 521 C LYS A 33 5.038 8.063 -7.266 1.00 12.37 C ATOM 522 O LYS A 33 5.459 9.202 -7.462 1.00 12.17 O ATOM 523 CB LYS A 33 2.708 8.067 -6.671 1.00 18.62 C ATOM 524 CG LYS A 33 1.280 8.026 -7.218 1.00 24.00 C ATOM 525 CD LYS A 33 0.324 8.148 -6.029 1.00 27.61 C ATOM 526 CE LYS A 33 -1.161 7.929 -6.324 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.676 8.935 -7.280 1.00 30.06 N ATOM 0 H LYS A 33 2.916 5.773 -7.760 1.00 14.22 H new ATOM 0 HA LYS A 33 3.561 8.264 -8.718 1.00 14.00 H new ATOM 0 HB2 LYS A 33 2.811 7.370 -5.839 1.00 18.62 H new ATOM 0 HB3 LYS A 33 2.933 9.061 -6.284 1.00 18.62 H new ATOM 0 HG2 LYS A 33 1.117 8.840 -7.925 1.00 24.00 H new ATOM 0 HG3 LYS A 33 1.103 7.095 -7.757 1.00 24.00 H new ATOM 0 HD2 LYS A 33 0.631 7.429 -5.269 1.00 27.61 H new ATOM 0 HD3 LYS A 33 0.443 9.141 -5.595 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.309 6.929 -6.731 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.730 7.983 -5.396 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -2.685 8.759 -7.459 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.556 9.887 -6.880 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.149 8.866 -8.174 1.00 30.06 H new ATOM 541 N GLU A 34 5.794 7.171 -6.601 1.00 10.11 N ATOM 542 CA GLU A 34 7.070 7.432 -6.011 1.00 10.07 C ATOM 543 C GLU A 34 8.217 6.815 -6.736 1.00 9.32 C ATOM 544 O GLU A 34 9.278 7.434 -6.799 1.00 11.61 O ATOM 545 CB GLU A 34 7.057 6.968 -4.544 1.00 14.77 C ATOM 546 CG GLU A 34 6.114 7.705 -3.591 1.00 18.75 C ATOM 547 CD GLU A 34 6.430 9.139 -3.193 1.00 22.28 C ATOM 548 OE1 GLU A 34 7.471 9.500 -2.581 1.00 21.95 O ATOM 549 OE2 GLU A 34 5.628 10.030 -3.580 1.00 25.19 O ATOM 0 H GLU A 34 5.494 6.205 -6.467 1.00 10.11 H new ATOM 0 HA GLU A 34 7.228 8.509 -6.076 1.00 10.07 H new ATOM 0 HB2 GLU A 34 6.798 5.909 -4.526 1.00 14.77 H new ATOM 0 HB3 GLU A 34 8.070 7.055 -4.152 1.00 14.77 H new ATOM 0 HG2 GLU A 34 5.122 7.701 -4.043 1.00 18.75 H new ATOM 0 HG3 GLU A 34 6.049 7.118 -2.675 1.00 18.75 H new ATOM 556 N GLY A 35 8.117 5.575 -7.246 1.00 7.22 N ATOM 557 CA GLY A 35 9.247 4.857 -7.749 1.00 6.29 C ATOM 558 C GLY A 35 9.907 4.013 -6.714 1.00 6.93 C ATOM 559 O GLY A 35 11.130 3.983 -6.591 1.00 7.41 O ATOM 0 H GLY A 35 7.238 5.062 -7.310 1.00 7.22 H new ATOM 0 HA2 GLY A 35 8.929 4.224 -8.578 1.00 6.29 H new ATOM 0 HA3 GLY A 35 9.972 5.566 -8.149 1.00 6.29 H new ATOM 563 N ILE A 36 9.092 3.295 -5.921 1.00 5.86 N ATOM 564 CA ILE A 36 9.619 2.381 -4.955 1.00 6.07 C ATOM 565 C ILE A 36 9.188 1.085 -5.551 1.00 6.36 C ATOM 566 O ILE A 36 7.992 0.883 -5.758 1.00 6.18 O ATOM 567 CB ILE A 36 9.091 2.615 -3.571 1.00 7.47 C ATOM 568 CG1 ILE A 36 9.457 3.958 -2.917 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.593 1.502 -2.636 1.00 7.36 C ATOM 570 CD1 ILE A 36 8.568 4.607 -1.858 1.00 9.49 C ATOM 0 H ILE A 36 8.074 3.346 -5.948 1.00 5.86 H new ATOM 0 HA ILE A 36 10.694 2.461 -4.793 1.00 6.07 H new ATOM 0 HB ILE A 36 8.009 2.623 -3.701 1.00 7.47 H new ATOM 0 HG12 ILE A 36 10.442 3.832 -2.467 1.00 8.52 H new ATOM 0 HG13 ILE A 36 9.566 4.682 -3.724 1.00 8.52 H new ATOM 0 HG21 ILE A 36 9.210 1.672 -1.630 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.243 0.536 -3.000 1.00 7.36 H new ATOM 0 HG23 ILE A 36 10.683 1.509 -2.615 1.00 7.36 H new ATOM 0 HD11 ILE A 36 9.015 5.547 -1.534 1.00 9.49 H new ATOM 0 HD12 ILE A 36 7.582 4.801 -2.280 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.472 3.937 -1.004 1.00 9.49 H new ATOM 582 N PRO A 37 10.009 0.106 -5.791 1.00 8.65 N ATOM 583 CA PRO A 37 9.693 -1.124 -6.457 1.00 9.18 C ATOM 584 C PRO A 37 8.767 -2.036 -5.728 1.00 9.85 C ATOM 585 O PRO A 37 8.768 -2.013 -4.498 1.00 8.51 O ATOM 586 CB PRO A 37 11.045 -1.775 -6.743 1.00 11.42 C ATOM 587 CG PRO A 37 12.048 -0.638 -6.993 1.00 9.27 C ATOM 588 CD PRO A 37 11.437 0.325 -5.962 1.00 8.33 C ATOM 0 HA PRO A 37 9.122 -0.911 -7.361 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.362 -2.391 -5.901 1.00 11.42 H new ATOM 0 HB3 PRO A 37 10.981 -2.431 -7.611 1.00 11.42 H new ATOM 0 HG2 PRO A 37 13.080 -0.912 -6.776 1.00 9.27 H new ATOM 0 HG3 PRO A 37 12.028 -0.255 -8.013 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.941 0.197 -5.004 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.611 1.353 -6.279 1.00 8.33 H new ATOM 596 N PRO A 38 7.973 -2.917 -6.261 1.00 8.71 N ATOM 597 CA PRO A 38 7.048 -3.569 -5.380 1.00 9.08 C ATOM 598 C PRO A 38 7.679 -4.648 -4.568 1.00 9.28 C ATOM 599 O PRO A 38 7.088 -4.924 -3.526 1.00 6.50 O ATOM 600 CB PRO A 38 6.087 -4.212 -6.377 1.00 10.31 C ATOM 601 CG PRO A 38 6.868 -4.349 -7.694 1.00 10.81 C ATOM 602 CD PRO A 38 7.714 -3.065 -7.685 1.00 12.00 C ATOM 0 HA PRO A 38 6.610 -2.880 -4.658 1.00 9.08 H new ATOM 0 HB2 PRO A 38 5.750 -5.185 -6.021 1.00 10.31 H new ATOM 0 HB3 PRO A 38 5.198 -3.597 -6.513 1.00 10.31 H new ATOM 0 HG2 PRO A 38 7.486 -5.247 -7.713 1.00 10.81 H new ATOM 0 HG3 PRO A 38 6.207 -4.399 -8.559 1.00 10.81 H new ATOM 0 HD2 PRO A 38 8.632 -3.171 -8.263 1.00 12.00 H new ATOM 0 HD3 PRO A 38 7.175 -2.212 -8.097 1.00 12.00 H new ATOM 610 N ASP A 39 8.852 -5.211 -4.911 1.00 11.20 N ATOM 611 CA ASP A 39 9.630 -6.013 -4.019 1.00 14.96 C ATOM 612 C ASP A 39 10.256 -5.288 -2.878 1.00 13.99 C ATOM 613 O ASP A 39 10.764 -6.011 -2.021 1.00 13.75 O ATOM 614 CB ASP A 39 10.610 -6.919 -4.784 1.00 24.16 C ATOM 615 CG ASP A 39 10.019 -7.664 -5.972 1.00 31.06 C ATOM 616 OD1 ASP A 39 9.900 -7.077 -7.081 1.00 34.22 O ATOM 617 OD2 ASP A 39 9.591 -8.829 -5.751 1.00 35.55 O ATOM 0 H ASP A 39 9.271 -5.105 -5.835 1.00 11.20 H new ATOM 0 HA ASP A 39 8.908 -6.658 -3.519 1.00 14.96 H new ATOM 0 HB2 ASP A 39 11.442 -6.309 -5.137 1.00 24.16 H new ATOM 0 HB3 ASP A 39 11.022 -7.649 -4.088 1.00 24.16 H new ATOM 622 N GLN A 40 10.295 -3.945 -2.825 1.00 11.60 N ATOM 623 CA GLN A 40 10.936 -3.249 -1.752 1.00 10.76 C ATOM 624 C GLN A 40 9.980 -2.814 -0.694 1.00 8.01 C ATOM 625 O GLN A 40 10.472 -2.461 0.376 1.00 8.96 O ATOM 626 CB GLN A 40 11.588 -1.999 -2.366 1.00 11.14 C ATOM 627 CG GLN A 40 12.592 -1.157 -1.576 1.00 14.85 C ATOM 628 CD GLN A 40 13.778 -1.968 -1.075 1.00 16.11 C ATOM 629 OE1 GLN A 40 13.898 -2.076 0.145 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.522 -2.654 -1.984 1.00 18.16 N ATOM 0 H GLN A 40 9.879 -3.337 -3.531 1.00 11.60 H new ATOM 0 HA GLN A 40 11.655 -3.917 -1.277 1.00 10.76 H new ATOM 0 HB2 GLN A 40 12.090 -2.319 -3.279 1.00 11.14 H new ATOM 0 HB3 GLN A 40 10.779 -1.332 -2.664 1.00 11.14 H new ATOM 0 HG2 GLN A 40 12.954 -0.345 -2.207 1.00 14.85 H new ATOM 0 HG3 GLN A 40 12.086 -0.699 -0.726 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.366 -2.512 -2.982 1.00 18.16 H new ATOM 0 HE22 GLN A 40 15.236 -3.310 -1.668 1.00 18.16 H new ATOM 639 N GLN A 41 8.681 -2.811 -1.044 1.00 6.52 N ATOM 640 CA GLN A 41 7.543 -2.392 -0.286 1.00 3.87 C ATOM 641 C GLN A 41 6.948 -3.534 0.464 1.00 4.79 C ATOM 642 O GLN A 41 6.459 -4.545 -0.038 1.00 6.34 O ATOM 643 CB GLN A 41 6.396 -2.011 -1.236 1.00 4.20 C ATOM 644 CG GLN A 41 6.767 -0.770 -2.051 1.00 3.20 C ATOM 645 CD GLN A 41 5.584 -0.410 -2.938 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.475 -0.257 -2.428 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.776 -0.331 -4.282 1.00 7.13 N ATOM 0 H GLN A 41 8.400 -3.142 -1.967 1.00 6.52 H new ATOM 0 HA GLN A 41 7.891 -1.583 0.356 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.179 -2.843 -1.907 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.489 -1.819 -0.663 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.011 0.060 -1.388 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.651 -0.965 -2.658 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.709 -0.463 -4.673 1.00 7.13 H new ATOM 0 HE22 GLN A 41 4.987 -0.140 -4.900 1.00 7.13 H new ATOM 656 N ARG A 42 6.968 -3.383 1.800 1.00 5.73 N ATOM 657 CA ARG A 42 6.293 -4.238 2.727 1.00 6.97 C ATOM 658 C ARG A 42 5.278 -3.384 3.407 1.00 7.15 C ATOM 659 O ARG A 42 5.665 -2.425 4.072 1.00 7.33 O ATOM 660 CB ARG A 42 7.229 -4.923 3.736 1.00 13.23 C ATOM 661 CG ARG A 42 6.499 -5.689 4.842 1.00 21.27 C ATOM 662 CD ARG A 42 7.507 -6.239 5.853 1.00 26.14 C ATOM 663 NE ARG A 42 8.250 -7.329 5.159 1.00 32.26 N ATOM 664 CZ ARG A 42 8.960 -8.289 5.821 1.00 34.32 C ATOM 665 NH1 ARG A 42 9.300 -8.152 7.136 1.00 35.30 N ATOM 666 NH2 ARG A 42 9.245 -9.485 5.229 1.00 36.39 N ATOM 0 H ARG A 42 7.480 -2.628 2.256 1.00 5.73 H new ATOM 0 HA ARG A 42 5.834 -5.070 2.194 1.00 6.97 H new ATOM 0 HB2 ARG A 42 7.882 -5.613 3.200 1.00 13.23 H new ATOM 0 HB3 ARG A 42 7.869 -4.168 4.193 1.00 13.23 H new ATOM 0 HG2 ARG A 42 5.790 -5.031 5.344 1.00 21.27 H new ATOM 0 HG3 ARG A 42 5.923 -6.507 4.409 1.00 21.27 H new ATOM 0 HD2 ARG A 42 8.188 -5.456 6.187 1.00 26.14 H new ATOM 0 HD3 ARG A 42 6.999 -6.619 6.740 1.00 26.14 H new ATOM 0 HE ARG A 42 8.227 -7.359 4.140 1.00 32.26 H new ATOM 0 HH11 ARG A 42 9.023 -7.316 7.650 1.00 35.30 H new ATOM 0 HH12 ARG A 42 9.831 -8.886 7.605 1.00 35.30 H new ATOM 0 HH21 ARG A 42 8.926 -9.672 4.278 1.00 36.39 H new ATOM 0 HH22 ARG A 42 9.777 -10.192 5.737 1.00 36.39 H new ATOM 680 N LEU A 43 3.995 -3.659 3.111 1.00 4.65 N ATOM 681 CA LEU A 43 2.859 -3.025 3.704 1.00 3.51 C ATOM 682 C LEU A 43 2.468 -3.719 4.963 1.00 5.56 C ATOM 683 O LEU A 43 2.101 -4.889 5.057 1.00 4.19 O ATOM 684 CB LEU A 43 1.694 -2.895 2.709 1.00 3.74 C ATOM 685 CG LEU A 43 2.092 -2.127 1.437 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.211 -2.429 0.213 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.154 -0.600 1.612 1.00 9.55 C ATOM 0 H LEU A 43 3.737 -4.363 2.419 1.00 4.65 H new ATOM 0 HA LEU A 43 3.138 -2.006 3.972 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.342 -3.889 2.434 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.862 -2.384 3.193 1.00 3.74 H new ATOM 0 HG LEU A 43 3.098 -2.505 1.253 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.560 -1.846 -0.639 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.270 -3.491 -0.025 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.177 -2.164 0.435 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.442 -0.137 0.668 1.00 9.55 H new ATOM 0 HD22 LEU A 43 1.175 -0.228 1.915 1.00 9.55 H new ATOM 0 HD23 LEU A 43 2.889 -0.351 2.377 1.00 9.55 H new ATOM 699 N ILE A 44 2.618 -3.006 6.094 1.00 4.58 N ATOM 700 CA ILE A 44 2.073 -3.500 7.320 1.00 5.55 C ATOM 701 C ILE A 44 0.786 -2.774 7.516 1.00 5.46 C ATOM 702 O ILE A 44 0.726 -1.574 7.253 1.00 6.04 O ATOM 703 CB ILE A 44 2.961 -3.383 8.523 1.00 6.80 C ATOM 704 CG1 ILE A 44 4.327 -4.030 8.239 1.00 10.31 C ATOM 705 CG2 ILE A 44 2.300 -3.911 9.807 1.00 7.39 C ATOM 706 CD1 ILE A 44 4.363 -5.530 7.953 1.00 13.90 C ATOM 0 H ILE A 44 3.103 -2.111 6.161 1.00 4.58 H new ATOM 0 HA ILE A 44 1.943 -4.578 7.230 1.00 5.55 H new ATOM 0 HB ILE A 44 3.129 -2.323 8.714 1.00 6.80 H new ATOM 0 HG12 ILE A 44 4.769 -3.516 7.385 1.00 10.31 H new ATOM 0 HG13 ILE A 44 4.973 -3.838 9.096 1.00 10.31 H new ATOM 0 HG21 ILE A 44 2.990 -3.800 10.643 1.00 7.39 H new ATOM 0 HG22 ILE A 44 1.391 -3.343 10.008 1.00 7.39 H new ATOM 0 HG23 ILE A 44 2.049 -4.964 9.681 1.00 7.39 H new ATOM 0 HD11 ILE A 44 5.392 -5.841 7.772 1.00 13.90 H new ATOM 0 HD12 ILE A 44 3.965 -6.073 8.810 1.00 13.90 H new ATOM 0 HD13 ILE A 44 3.758 -5.747 7.073 1.00 13.90 H new ATOM 718 N PHE A 45 -0.289 -3.398 8.028 1.00 6.75 N ATOM 719 CA PHE A 45 -1.493 -2.729 8.414 1.00 4.70 C ATOM 720 C PHE A 45 -1.829 -3.147 9.805 1.00 6.34 C ATOM 721 O PHE A 45 -2.037 -4.319 10.112 1.00 5.45 O ATOM 722 CB PHE A 45 -2.674 -3.064 7.488 1.00 5.51 C ATOM 723 CG PHE A 45 -3.852 -2.267 7.933 1.00 5.98 C ATOM 724 CD1 PHE A 45 -3.730 -0.913 8.137 1.00 6.86 C ATOM 725 CD2 PHE A 45 -5.102 -2.790 8.170 1.00 5.87 C ATOM 726 CE1 PHE A 45 -4.755 -0.089 8.540 1.00 6.68 C ATOM 727 CE2 PHE A 45 -6.184 -2.053 8.590 1.00 6.64 C ATOM 728 CZ PHE A 45 -5.930 -0.729 8.857 1.00 6.84 C ATOM 0 H PHE A 45 -0.322 -4.406 8.179 1.00 6.75 H new ATOM 0 HA PHE A 45 -1.324 -1.654 8.346 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -2.425 -2.829 6.453 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.899 -4.130 7.528 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -2.762 -0.465 7.969 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -5.243 -3.850 8.016 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -4.645 0.984 8.603 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -7.167 -2.485 8.703 1.00 6.64 H new ATOM 0 HZ PHE A 45 -6.702 -0.155 9.347 1.00 6.84 H new ATOM 738 N ALA A 46 -1.762 -2.267 10.820 1.00 6.53 N ATOM 739 CA ALA A 46 -1.701 -2.511 12.227 1.00 7.15 C ATOM 740 C ALA A 46 -0.453 -3.125 12.762 1.00 9.00 C ATOM 741 O ALA A 46 0.530 -2.450 13.067 1.00 11.15 O ATOM 742 CB ALA A 46 -2.957 -3.153 12.839 1.00 8.99 C ATOM 0 H ALA A 46 -1.749 -1.266 10.626 1.00 6.53 H new ATOM 0 HA ALA A 46 -1.667 -1.481 12.582 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -2.808 -3.296 13.909 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -3.815 -2.501 12.676 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -3.140 -4.118 12.366 1.00 8.99 H new ATOM 748 N GLY A 47 -0.419 -4.467 12.844 1.00 9.35 N ATOM 749 CA GLY A 47 0.785 -5.101 13.284 1.00 11.68 C ATOM 750 C GLY A 47 0.943 -6.459 12.693 1.00 11.14 C ATOM 751 O GLY A 47 1.448 -7.334 13.394 1.00 13.93 O ATOM 0 H GLY A 47 -1.192 -5.093 12.616 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.641 -4.484 13.011 1.00 11.68 H new ATOM 0 HA3 GLY A 47 0.780 -5.176 14.371 1.00 11.68 H new ATOM 755 N LYS A 48 0.463 -6.538 11.439 1.00 10.47 N ATOM 756 CA LYS A 48 0.620 -7.699 10.620 1.00 8.82 C ATOM 757 C LYS A 48 0.688 -7.399 9.162 1.00 7.68 C ATOM 758 O LYS A 48 0.056 -6.459 8.682 1.00 6.47 O ATOM 759 CB LYS A 48 -0.522 -8.667 10.972 1.00 9.74 C ATOM 760 CG LYS A 48 -0.280 -10.067 10.405 1.00 14.14 C ATOM 761 CD LYS A 48 -1.276 -11.008 11.087 1.00 16.32 C ATOM 762 CE LYS A 48 -1.385 -12.437 10.551 1.00 20.04 C ATOM 763 NZ LYS A 48 -2.045 -12.407 9.227 1.00 23.92 N ATOM 0 H LYS A 48 -0.045 -5.779 10.985 1.00 10.47 H new ATOM 0 HA LYS A 48 1.585 -8.159 10.831 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -0.626 -8.727 12.055 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -1.462 -8.276 10.583 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -0.421 -10.074 9.324 1.00 14.14 H new ATOM 0 HG3 LYS A 48 0.744 -10.387 10.595 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -1.014 -11.065 12.144 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -2.264 -10.551 11.028 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -0.394 -12.884 10.468 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -1.957 -13.056 11.243 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -2.123 -13.375 8.856 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -2.995 -11.995 9.322 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -1.481 -11.829 8.571 1.00 23.92 H new ATOM 777 N GLN A 49 1.500 -8.171 8.419 1.00 8.89 N ATOM 778 CA GLN A 49 1.745 -7.968 7.024 1.00 7.18 C ATOM 779 C GLN A 49 0.621 -8.346 6.123 1.00 8.23 C ATOM 780 O GLN A 49 -0.092 -9.341 6.240 1.00 9.70 O ATOM 781 CB GLN A 49 2.959 -8.772 6.528 1.00 11.67 C ATOM 782 CG GLN A 49 3.542 -8.191 5.237 1.00 15.82 C ATOM 783 CD GLN A 49 4.440 -9.237 4.593 1.00 20.21 C ATOM 784 OE1 GLN A 49 5.599 -9.337 4.994 1.00 23.23 O ATOM 785 NE2 GLN A 49 3.915 -10.005 3.602 1.00 20.67 N ATOM 0 H GLN A 49 2.006 -8.968 8.804 1.00 8.89 H new ATOM 0 HA GLN A 49 1.905 -6.891 6.968 1.00 7.18 H new ATOM 0 HB2 GLN A 49 3.728 -8.782 7.301 1.00 11.67 H new ATOM 0 HB3 GLN A 49 2.664 -9.807 6.359 1.00 11.67 H new ATOM 0 HG2 GLN A 49 2.741 -7.909 4.554 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.110 -7.286 5.453 1.00 15.82 H new ATOM 0 HE21 GLN A 49 2.945 -9.873 3.314 1.00 20.67 H new ATOM 0 HE22 GLN A 49 4.491 -10.713 3.146 1.00 20.67 H new ATOM 794 N LEU A 50 0.409 -7.391 5.200 1.00 6.51 N ATOM 795 CA LEU A 50 -0.621 -7.537 4.218 1.00 7.41 C ATOM 796 C LEU A 50 -0.100 -8.293 3.044 1.00 8.27 C ATOM 797 O LEU A 50 1.044 -8.207 2.601 1.00 8.34 O ATOM 798 CB LEU A 50 -1.213 -6.211 3.713 1.00 7.13 C ATOM 799 CG LEU A 50 -1.887 -5.163 4.614 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.855 -3.772 3.959 1.00 9.11 C ATOM 801 CD2 LEU A 50 -3.306 -5.671 4.919 1.00 8.14 C ATOM 0 H LEU A 50 0.945 -6.526 5.133 1.00 6.51 H new ATOM 0 HA LEU A 50 -1.424 -8.074 4.722 1.00 7.41 H new ATOM 0 HB2 LEU A 50 -0.402 -5.693 3.201 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -1.950 -6.478 2.955 1.00 7.13 H new ATOM 0 HG LEU A 50 -1.351 -5.039 5.555 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.338 -3.049 4.616 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.821 -3.474 3.789 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.384 -3.806 3.007 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -3.820 -4.953 5.558 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -3.859 -5.788 3.987 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -3.246 -6.633 5.428 1.00 8.14 H new ATOM 813 N GLU A 51 -0.980 -9.024 2.337 1.00 9.43 N ATOM 814 CA GLU A 51 -0.543 -10.103 1.507 1.00 11.90 C ATOM 815 C GLU A 51 -1.202 -9.875 0.190 1.00 11.49 C ATOM 816 O GLU A 51 -2.393 -9.619 0.025 1.00 9.88 O ATOM 817 CB GLU A 51 -0.964 -11.455 2.109 1.00 16.56 C ATOM 818 CG GLU A 51 -0.366 -11.605 3.509 1.00 26.06 C ATOM 819 CD GLU A 51 -0.586 -13.041 3.966 1.00 29.86 C ATOM 820 OE1 GLU A 51 -1.737 -13.538 4.093 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.452 -13.736 4.131 1.00 32.13 O ATOM 0 H GLU A 51 -1.988 -8.869 2.340 1.00 9.43 H new ATOM 0 HA GLU A 51 0.543 -10.134 1.413 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -2.051 -11.519 2.159 1.00 16.56 H new ATOM 0 HB3 GLU A 51 -0.625 -12.270 1.469 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.698 -11.369 3.496 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -0.839 -10.909 4.201 1.00 26.06 H new ATOM 828 N ASP A 52 -0.417 -9.986 -0.897 1.00 12.71 N ATOM 829 CA ASP A 52 -0.670 -9.647 -2.263 1.00 16.56 C ATOM 830 C ASP A 52 -2.018 -9.958 -2.818 1.00 15.83 C ATOM 831 O ASP A 52 -2.642 -9.019 -3.308 1.00 17.21 O ATOM 832 CB ASP A 52 0.398 -10.297 -3.158 1.00 21.05 C ATOM 833 CG ASP A 52 1.729 -9.865 -2.558 1.00 25.12 C ATOM 834 OD1 ASP A 52 1.928 -8.625 -2.458 1.00 25.82 O ATOM 835 OD2 ASP A 52 2.588 -10.758 -2.331 1.00 28.37 O ATOM 0 H ASP A 52 0.524 -10.367 -0.798 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.629 -8.558 -2.264 1.00 16.56 H new ATOM 0 HB2 ASP A 52 0.301 -11.383 -3.164 1.00 21.05 H new ATOM 0 HB3 ASP A 52 0.304 -9.963 -4.191 1.00 21.05 H new ATOM 840 N GLY A 53 -2.490 -11.217 -2.829 1.00 15.00 N ATOM 841 CA GLY A 53 -3.671 -11.586 -3.545 1.00 11.77 C ATOM 842 C GLY A 53 -4.940 -11.333 -2.806 1.00 11.10 C ATOM 843 O GLY A 53 -6.036 -11.662 -3.255 1.00 11.25 O ATOM 0 H GLY A 53 -2.046 -11.990 -2.334 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -3.697 -11.038 -4.487 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -3.614 -12.646 -3.794 1.00 11.77 H new ATOM 847 N ARG A 54 -4.899 -10.546 -1.716 1.00 8.53 N ATOM 848 CA ARG A 54 -5.991 -10.332 -0.817 1.00 9.05 C ATOM 849 C ARG A 54 -6.423 -8.910 -0.923 1.00 8.96 C ATOM 850 O ARG A 54 -5.674 -8.061 -1.404 1.00 11.60 O ATOM 851 CB ARG A 54 -5.625 -10.661 0.640 1.00 7.97 C ATOM 852 CG ARG A 54 -4.790 -11.940 0.735 1.00 9.62 C ATOM 853 CD ARG A 54 -4.676 -12.515 2.147 1.00 12.20 C ATOM 854 NE ARG A 54 -3.739 -13.674 2.149 1.00 18.23 N ATOM 855 CZ ARG A 54 -4.076 -14.895 1.640 1.00 22.08 C ATOM 856 NH1 ARG A 54 -5.249 -15.207 1.016 1.00 23.38 N ATOM 857 NH2 ARG A 54 -3.171 -15.915 1.589 1.00 25.50 N ATOM 0 H ARG A 54 -4.060 -10.032 -1.448 1.00 8.53 H new ATOM 0 HA ARG A 54 -6.801 -11.005 -1.099 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -5.069 -9.829 1.073 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -6.536 -10.776 1.228 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -5.228 -12.695 0.082 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -3.788 -11.735 0.357 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -4.320 -11.747 2.834 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -5.658 -12.829 2.501 1.00 12.20 H new ATOM 0 HE ARG A 54 -2.808 -13.550 2.547 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -5.969 -14.494 0.897 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -5.406 -16.153 0.669 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -2.222 -15.773 1.935 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -3.443 -16.820 1.205 1.00 25.50 H new ATOM 871 N THR A 55 -7.643 -8.507 -0.524 1.00 9.05 N ATOM 872 CA THR A 55 -8.170 -7.197 -0.747 1.00 9.03 C ATOM 873 C THR A 55 -8.376 -6.440 0.520 1.00 8.15 C ATOM 874 O THR A 55 -8.082 -6.864 1.636 1.00 5.91 O ATOM 875 CB THR A 55 -9.484 -7.064 -1.459 1.00 11.15 C ATOM 876 OG1 THR A 55 -10.548 -7.606 -0.692 1.00 11.95 O ATOM 877 CG2 THR A 55 -9.400 -7.797 -2.809 1.00 11.71 C ATOM 0 H THR A 55 -8.288 -9.120 -0.025 1.00 9.05 H new ATOM 0 HA THR A 55 -7.384 -6.808 -1.394 1.00 9.03 H new ATOM 0 HB THR A 55 -9.686 -6.004 -1.613 1.00 11.15 H new ATOM 0 HG1 THR A 55 -10.328 -8.524 -0.430 1.00 11.95 H new ATOM 0 HG21 THR A 55 -10.351 -7.705 -3.333 1.00 11.71 H new ATOM 0 HG22 THR A 55 -8.608 -7.355 -3.414 1.00 11.71 H new ATOM 0 HG23 THR A 55 -9.181 -8.851 -2.638 1.00 11.71 H new ATOM 885 N LEU A 56 -8.910 -5.231 0.269 1.00 6.91 N ATOM 886 CA LEU A 56 -9.167 -4.326 1.347 1.00 8.29 C ATOM 887 C LEU A 56 -10.349 -4.684 2.180 1.00 8.05 C ATOM 888 O LEU A 56 -10.424 -4.550 3.401 1.00 10.17 O ATOM 889 CB LEU A 56 -9.284 -2.878 0.843 1.00 6.60 C ATOM 890 CG LEU A 56 -8.084 -2.367 0.029 1.00 7.73 C ATOM 891 CD1 LEU A 56 -8.399 -0.940 -0.452 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.721 -2.420 0.740 1.00 9.85 C ATOM 0 H LEU A 56 -9.159 -4.885 -0.658 1.00 6.91 H new ATOM 0 HA LEU A 56 -8.301 -4.412 2.003 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -10.180 -2.796 0.228 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -9.425 -2.222 1.702 1.00 6.60 H new ATOM 0 HG LEU A 56 -7.962 -3.057 -0.806 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -7.559 -0.558 -1.032 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -9.294 -0.955 -1.075 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -8.568 -0.294 0.410 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.948 -2.036 0.074 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.758 -1.810 1.643 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -6.490 -3.451 1.007 1.00 9.85 H new ATOM 904 N SER A 57 -11.315 -5.359 1.532 1.00 8.92 N ATOM 905 CA SER A 57 -12.413 -5.933 2.245 1.00 9.00 C ATOM 906 C SER A 57 -12.155 -7.043 3.204 1.00 9.44 C ATOM 907 O SER A 57 -12.937 -7.110 4.151 1.00 10.91 O ATOM 908 CB SER A 57 -13.516 -6.552 1.369 1.00 10.32 C ATOM 909 OG SER A 57 -14.139 -5.551 0.578 1.00 13.59 O ATOM 0 H SER A 57 -11.336 -5.507 0.523 1.00 8.92 H new ATOM 0 HA SER A 57 -12.689 -5.016 2.766 1.00 9.00 H new ATOM 0 HB2 SER A 57 -13.089 -7.321 0.725 1.00 10.32 H new ATOM 0 HB3 SER A 57 -14.259 -7.041 1.999 1.00 10.32 H new ATOM 0 HG SER A 57 -14.837 -5.959 0.025 1.00 13.59 H new ATOM 915 N ASP A 58 -11.128 -7.867 2.927 1.00 9.11 N ATOM 916 CA ASP A 58 -10.721 -8.988 3.716 1.00 7.91 C ATOM 917 C ASP A 58 -10.209 -8.533 5.039 1.00 9.12 C ATOM 918 O ASP A 58 -10.509 -9.082 6.098 1.00 8.61 O ATOM 919 CB ASP A 58 -9.598 -9.638 2.890 1.00 8.41 C ATOM 920 CG ASP A 58 -10.152 -10.276 1.624 1.00 11.50 C ATOM 921 OD1 ASP A 58 -11.102 -11.096 1.732 1.00 11.70 O ATOM 922 OD2 ASP A 58 -9.753 -9.813 0.522 1.00 10.05 O ATOM 0 H ASP A 58 -10.546 -7.741 2.099 1.00 9.11 H new ATOM 0 HA ASP A 58 -11.538 -9.679 3.924 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -8.853 -8.887 2.627 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -9.091 -10.393 3.490 1.00 8.41 H new ATOM 927 N TYR A 59 -9.360 -7.491 4.989 1.00 7.97 N ATOM 928 CA TYR A 59 -8.668 -6.971 6.127 1.00 8.45 C ATOM 929 C TYR A 59 -9.467 -5.870 6.735 1.00 10.98 C ATOM 930 O TYR A 59 -9.074 -5.467 7.829 1.00 12.95 O ATOM 931 CB TYR A 59 -7.301 -6.397 5.715 1.00 7.94 C ATOM 932 CG TYR A 59 -6.403 -7.500 5.271 1.00 6.91 C ATOM 933 CD1 TYR A 59 -5.795 -8.311 6.199 1.00 6.98 C ATOM 934 CD2 TYR A 59 -6.066 -7.599 3.941 1.00 4.59 C ATOM 935 CE1 TYR A 59 -4.839 -9.180 5.726 1.00 6.52 C ATOM 936 CE2 TYR A 59 -5.085 -8.453 3.495 1.00 5.39 C ATOM 937 CZ TYR A 59 -4.518 -9.323 4.396 1.00 6.76 C ATOM 938 OH TYR A 59 -3.311 -10.003 4.131 1.00 7.63 O ATOM 0 H TYR A 59 -9.148 -6.993 4.125 1.00 7.97 H new ATOM 0 HA TYR A 59 -8.525 -7.784 6.839 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -7.428 -5.673 4.910 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -6.852 -5.865 6.554 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -6.054 -8.268 7.246 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -6.590 -6.985 3.223 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -4.308 -9.788 6.443 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -4.768 -8.441 2.463 1.00 5.39 H new ATOM 0 HH TYR A 59 -3.345 -10.897 4.530 1.00 7.63 H new ATOM 948 N ASN A 60 -10.565 -5.371 6.141 1.00 12.38 N ATOM 949 CA ASN A 60 -11.403 -4.314 6.616 1.00 13.94 C ATOM 950 C ASN A 60 -10.705 -3.009 6.790 1.00 14.16 C ATOM 951 O ASN A 60 -10.594 -2.372 7.837 1.00 14.26 O ATOM 952 CB ASN A 60 -12.139 -4.741 7.898 1.00 19.23 C ATOM 953 CG ASN A 60 -13.463 -4.035 8.150 1.00 22.65 C ATOM 954 OD1 ASN A 60 -13.503 -2.912 8.649 1.00 25.45 O ATOM 955 ND2 ASN A 60 -14.632 -4.618 7.770 1.00 24.09 N ATOM 0 H ASN A 60 -10.894 -5.741 5.249 1.00 12.38 H new ATOM 0 HA ASN A 60 -12.136 -4.135 5.830 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -12.321 -5.815 7.853 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -11.483 -4.564 8.750 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -15.515 -4.124 7.902 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -14.626 -5.549 7.354 1.00 24.09 H new ATOM 962 N ILE A 61 -10.092 -2.669 5.643 1.00 11.08 N ATOM 963 CA ILE A 61 -9.395 -1.442 5.412 1.00 11.78 C ATOM 964 C ILE A 61 -10.391 -0.521 4.797 1.00 13.74 C ATOM 965 O ILE A 61 -10.815 -0.617 3.646 1.00 14.60 O ATOM 966 CB ILE A 61 -8.174 -1.480 4.542 1.00 11.80 C ATOM 967 CG1 ILE A 61 -7.181 -2.419 5.248 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.572 -0.103 4.214 1.00 13.29 C ATOM 969 CD1 ILE A 61 -6.247 -3.115 4.259 1.00 11.42 C ATOM 0 H ILE A 61 -10.082 -3.286 4.831 1.00 11.08 H new ATOM 0 HA ILE A 61 -8.997 -1.134 6.379 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.441 -1.852 3.553 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.590 -1.849 5.965 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -7.732 -3.169 5.815 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.694 -0.231 3.581 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.312 0.502 3.690 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.283 0.397 5.138 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -5.563 -3.768 4.802 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -6.835 -3.708 3.558 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.675 -2.367 3.710 1.00 11.42 H new ATOM 981 N GLN A 62 -10.822 0.485 5.579 1.00 13.97 N ATOM 982 CA GLN A 62 -11.757 1.487 5.171 1.00 15.52 C ATOM 983 C GLN A 62 -11.070 2.644 4.531 1.00 13.94 C ATOM 984 O GLN A 62 -9.850 2.770 4.435 1.00 12.15 O ATOM 985 CB GLN A 62 -12.461 1.973 6.449 1.00 19.53 C ATOM 986 CG GLN A 62 -13.018 0.946 7.438 1.00 26.38 C ATOM 987 CD GLN A 62 -13.670 1.605 8.645 1.00 30.61 C ATOM 988 OE1 GLN A 62 -14.889 1.662 8.795 1.00 33.23 O ATOM 989 NE2 GLN A 62 -12.824 2.110 9.583 1.00 32.71 N ATOM 0 H GLN A 62 -10.504 0.605 6.541 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.454 1.072 4.443 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -11.755 2.601 6.993 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.288 2.614 6.143 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -13.749 0.316 6.931 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -12.212 0.293 7.774 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -11.815 2.054 9.443 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -13.198 2.544 10.427 1.00 32.71 H new ATOM 998 N LYS A 63 -11.839 3.667 4.118 1.00 11.73 N ATOM 999 CA LYS A 63 -11.366 4.994 3.876 1.00 11.97 C ATOM 1000 C LYS A 63 -10.615 5.637 4.991 1.00 10.41 C ATOM 1001 O LYS A 63 -10.893 5.497 6.181 1.00 9.59 O ATOM 1002 CB LYS A 63 -12.377 6.027 3.349 1.00 13.73 C ATOM 1003 CG LYS A 63 -13.508 6.412 4.303 1.00 16.98 C ATOM 1004 CD LYS A 63 -14.250 7.694 3.920 1.00 20.19 C ATOM 1005 CE LYS A 63 -15.237 8.305 4.917 1.00 23.42 C ATOM 1006 NZ LYS A 63 -14.640 8.800 6.178 1.00 25.97 N ATOM 0 H LYS A 63 -12.839 3.563 3.945 1.00 11.73 H new ATOM 0 HA LYS A 63 -10.682 4.747 3.064 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -11.833 6.932 3.080 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -12.820 5.637 2.433 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -14.224 5.592 4.347 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -13.097 6.531 5.305 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -13.501 8.452 3.692 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -14.795 7.496 2.997 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -15.754 9.132 4.430 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -15.991 7.557 5.161 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -15.372 9.270 6.748 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -14.245 8.000 6.713 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -13.882 9.479 5.961 1.00 25.97 H new ATOM 1020 N GLU A 64 -9.554 6.403 4.681 1.00 10.04 N ATOM 1021 CA GLU A 64 -8.882 7.274 5.594 1.00 10.94 C ATOM 1022 C GLU A 64 -8.099 6.531 6.621 1.00 9.74 C ATOM 1023 O GLU A 64 -7.747 7.083 7.663 1.00 9.42 O ATOM 1024 CB GLU A 64 -9.838 8.347 6.144 1.00 18.31 C ATOM 1025 CG GLU A 64 -10.333 9.350 5.101 1.00 24.16 C ATOM 1026 CD GLU A 64 -11.475 10.186 5.659 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -11.177 10.750 6.746 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -12.582 10.361 5.083 1.00 31.72 O ATOM 0 H GLU A 64 -9.145 6.415 3.747 1.00 10.04 H new ATOM 0 HA GLU A 64 -8.120 7.827 5.044 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -10.700 7.852 6.592 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -9.333 8.891 6.942 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -9.513 10.001 4.798 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -10.666 8.820 4.209 1.00 24.16 H new ATOM 1035 N SER A 65 -7.748 5.259 6.359 1.00 6.85 N ATOM 1036 CA SER A 65 -7.019 4.308 7.139 1.00 6.90 C ATOM 1037 C SER A 65 -5.544 4.330 6.932 1.00 4.72 C ATOM 1038 O SER A 65 -5.097 4.325 5.786 1.00 3.91 O ATOM 1039 CB SER A 65 -7.423 2.847 6.877 1.00 7.28 C ATOM 1040 OG SER A 65 -8.842 2.800 6.895 1.00 10.56 O ATOM 0 H SER A 65 -8.019 4.843 5.468 1.00 6.85 H new ATOM 0 HA SER A 65 -7.276 4.627 8.149 1.00 6.90 H new ATOM 0 HB2 SER A 65 -7.038 2.507 5.916 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.005 2.189 7.639 1.00 7.28 H new ATOM 0 HG SER A 65 -9.189 3.062 6.017 1.00 10.56 H new ATOM 1046 N THR A 66 -4.734 4.280 8.005 1.00 4.48 N ATOM 1047 CA THR A 66 -3.311 4.342 7.879 1.00 3.80 C ATOM 1048 C THR A 66 -2.537 3.070 7.832 1.00 4.60 C ATOM 1049 O THR A 66 -2.584 2.271 8.766 1.00 5.33 O ATOM 1050 CB THR A 66 -2.622 5.116 8.964 1.00 2.85 C ATOM 1051 OG1 THR A 66 -3.217 6.394 9.133 1.00 2.15 O ATOM 1052 CG2 THR A 66 -1.191 5.521 8.571 1.00 3.40 C ATOM 0 H THR A 66 -5.067 4.196 8.965 1.00 4.48 H new ATOM 0 HA THR A 66 -3.290 4.821 6.900 1.00 3.80 H new ATOM 0 HB THR A 66 -2.675 4.461 9.834 1.00 2.85 H new ATOM 0 HG1 THR A 66 -2.752 6.879 9.846 1.00 2.15 H new ATOM 0 HG21 THR A 66 -0.733 6.079 9.388 1.00 3.40 H new ATOM 0 HG22 THR A 66 -0.602 4.626 8.368 1.00 3.40 H new ATOM 0 HG23 THR A 66 -1.222 6.145 7.678 1.00 3.40 H new ATOM 1060 N LEU A 67 -1.837 2.816 6.712 1.00 4.17 N ATOM 1061 CA LEU A 67 -1.070 1.633 6.473 1.00 3.85 C ATOM 1062 C LEU A 67 0.351 2.078 6.539 1.00 3.80 C ATOM 1063 O LEU A 67 0.651 3.261 6.384 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.251 1.001 5.083 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.628 0.532 4.583 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.617 1.697 4.409 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -2.426 -0.087 3.190 1.00 8.12 C ATOM 0 H LEU A 67 -1.805 3.472 5.931 1.00 4.17 H new ATOM 0 HA LEU A 67 -1.384 0.883 7.199 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -0.880 1.724 4.356 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.588 0.137 5.040 1.00 7.18 H new ATOM 0 HG LEU A 67 -3.033 -0.165 5.316 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -4.573 1.313 4.054 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -3.760 2.199 5.366 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -3.220 2.406 3.683 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -3.385 -0.432 2.803 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.010 0.662 2.516 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -1.739 -0.930 3.263 1.00 8.12 H new ATOM 1079 N HIS A 68 1.248 1.159 6.937 1.00 2.94 N ATOM 1080 CA HIS A 68 2.625 1.534 7.035 1.00 4.17 C ATOM 1081 C HIS A 68 3.317 0.880 5.890 1.00 5.32 C ATOM 1082 O HIS A 68 3.053 -0.282 5.583 1.00 7.70 O ATOM 1083 CB HIS A 68 3.202 0.919 8.321 1.00 5.57 C ATOM 1084 CG HIS A 68 2.468 1.409 9.534 1.00 9.95 C ATOM 1085 ND1 HIS A 68 2.097 0.601 10.590 1.00 13.74 N ATOM 1086 CD2 HIS A 68 1.946 2.647 9.745 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.339 1.389 11.399 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.180 2.597 10.892 1.00 16.30 N ATOM 0 H HIS A 68 1.034 0.192 7.183 1.00 2.94 H new ATOM 0 HA HIS A 68 2.746 2.617 7.036 1.00 4.17 H new ATOM 0 HB2 HIS A 68 3.137 -0.168 8.268 1.00 5.57 H new ATOM 0 HB3 HIS A 68 4.259 1.172 8.406 1.00 5.57 H new ATOM 0 HD2 HIS A 68 2.103 3.517 9.124 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.919 1.066 12.340 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.604 3.347 11.273 1.00 16.30 H new ATOM 1096 N LEU A 69 4.256 1.648 5.309 1.00 5.29 N ATOM 1097 CA LEU A 69 5.202 1.188 4.341 1.00 3.97 C ATOM 1098 C LEU A 69 6.571 1.065 4.915 1.00 5.07 C ATOM 1099 O LEU A 69 7.232 2.067 5.187 1.00 4.34 O ATOM 1100 CB LEU A 69 5.217 2.171 3.158 1.00 6.08 C ATOM 1101 CG LEU A 69 6.257 1.872 2.065 1.00 7.37 C ATOM 1102 CD1 LEU A 69 6.092 0.421 1.583 1.00 9.96 C ATOM 1103 CD2 LEU A 69 6.161 2.894 0.920 1.00 6.87 C ATOM 0 H LEU A 69 4.360 2.639 5.526 1.00 5.29 H new ATOM 0 HA LEU A 69 4.900 0.195 4.009 1.00 3.97 H new ATOM 0 HB2 LEU A 69 4.227 2.179 2.702 1.00 6.08 H new ATOM 0 HB3 LEU A 69 5.398 3.174 3.544 1.00 6.08 H new ATOM 0 HG LEU A 69 7.261 1.972 2.477 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.829 0.209 0.808 1.00 9.96 H new ATOM 0 HD12 LEU A 69 6.240 -0.260 2.421 1.00 9.96 H new ATOM 0 HD13 LEU A 69 5.090 0.284 1.177 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.907 2.660 0.160 1.00 6.87 H new ATOM 0 HD22 LEU A 69 5.166 2.852 0.477 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.342 3.896 1.310 1.00 6.87 H new ATOM 1115 N VAL A 70 6.929 -0.217 5.109 1.00 4.29 N ATOM 1116 CA VAL A 70 8.264 -0.514 5.528 1.00 6.26 C ATOM 1117 C VAL A 70 9.053 -0.804 4.298 1.00 9.22 C ATOM 1118 O VAL A 70 8.659 -1.637 3.483 1.00 9.36 O ATOM 1119 CB VAL A 70 8.253 -1.770 6.347 1.00 8.69 C ATOM 1120 CG1 VAL A 70 9.638 -2.210 6.852 1.00 9.76 C ATOM 1121 CG2 VAL A 70 7.290 -1.699 7.544 1.00 8.54 C ATOM 0 H VAL A 70 6.318 -1.024 4.981 1.00 4.29 H new ATOM 0 HA VAL A 70 8.677 0.315 6.103 1.00 6.26 H new ATOM 0 HB VAL A 70 7.899 -2.522 5.642 1.00 8.69 H new ATOM 0 HG11 VAL A 70 9.539 -3.126 7.435 1.00 9.76 H new ATOM 0 HG12 VAL A 70 10.295 -2.391 6.001 1.00 9.76 H new ATOM 0 HG13 VAL A 70 10.063 -1.426 7.478 1.00 9.76 H new ATOM 0 HG21 VAL A 70 7.327 -2.637 8.097 1.00 8.54 H new ATOM 0 HG22 VAL A 70 7.584 -0.879 8.200 1.00 8.54 H new ATOM 0 HG23 VAL A 70 6.275 -1.530 7.185 1.00 8.54 H new ATOM 1131 N LEU A 71 10.257 -0.209 4.231 1.00 12.71 N ATOM 1132 CA LEU A 71 11.264 -0.581 3.286 1.00 16.06 C ATOM 1133 C LEU A 71 11.935 -1.841 3.714 1.00 18.09 C ATOM 1134 O LEU A 71 12.293 -1.952 4.885 1.00 19.26 O ATOM 1135 CB LEU A 71 12.215 0.562 2.893 1.00 17.10 C ATOM 1136 CG LEU A 71 11.544 1.832 2.343 1.00 19.37 C ATOM 1137 CD1 LEU A 71 12.617 2.931 2.268 1.00 19.57 C ATOM 1138 CD2 LEU A 71 10.770 1.590 1.036 1.00 17.51 C ATOM 0 H LEU A 71 10.538 0.551 4.850 1.00 12.71 H new ATOM 0 HA LEU A 71 10.766 -0.797 2.341 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.805 0.835 3.768 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.912 0.188 2.143 1.00 17.10 H new ATOM 0 HG LEU A 71 10.757 2.167 3.018 1.00 19.37 H new ATOM 0 HD11 LEU A 71 12.172 3.848 1.881 1.00 19.57 H new ATOM 0 HD12 LEU A 71 13.019 3.115 3.264 1.00 19.57 H new ATOM 0 HD13 LEU A 71 13.421 2.610 1.606 1.00 19.57 H new ATOM 0 HD21 LEU A 71 10.321 2.525 0.701 1.00 17.51 H new ATOM 0 HD22 LEU A 71 11.454 1.221 0.271 1.00 17.51 H new ATOM 0 HD23 LEU A 71 9.986 0.852 1.208 1.00 17.51 H new ATOM 1150 N ARG A 72 11.991 -2.852 2.829 1.00 21.47 N ATOM 1151 CA ARG A 72 12.588 -4.121 3.110 1.00 25.83 C ATOM 1152 C ARG A 72 14.069 -4.155 3.273 1.00 27.74 C ATOM 1153 O ARG A 72 14.683 -4.217 4.337 1.00 30.65 O ATOM 1154 CB ARG A 72 12.145 -5.152 2.058 1.00 28.49 C ATOM 1155 CG ARG A 72 10.690 -5.561 2.290 1.00 31.79 C ATOM 1156 CD ARG A 72 10.043 -6.449 1.226 1.00 34.05 C ATOM 1157 NE ARG A 72 10.949 -7.629 1.145 1.00 35.08 N ATOM 1158 CZ ARG A 72 10.839 -8.478 0.082 1.00 34.67 C ATOM 1159 NH1 ARG A 72 9.614 -8.695 -0.481 1.00 35.02 N ATOM 1160 NH2 ARG A 72 11.949 -9.133 -0.367 1.00 34.97 N ATOM 0 H ARG A 72 11.608 -2.784 1.886 1.00 21.47 H new ATOM 0 HA ARG A 72 12.216 -4.371 4.104 1.00 25.83 H new ATOM 0 HB2 ARG A 72 12.256 -4.731 1.059 1.00 28.49 H new ATOM 0 HB3 ARG A 72 12.788 -6.030 2.107 1.00 28.49 H new ATOM 0 HG2 ARG A 72 10.632 -6.080 3.246 1.00 31.79 H new ATOM 0 HG3 ARG A 72 10.093 -4.654 2.383 1.00 31.79 H new ATOM 0 HD2 ARG A 72 9.032 -6.740 1.510 1.00 34.05 H new ATOM 0 HD3 ARG A 72 9.969 -5.935 0.268 1.00 34.05 H new ATOM 0 HE ARG A 72 11.642 -7.800 1.874 1.00 35.08 H new ATOM 0 HH11 ARG A 72 8.790 -8.224 -0.107 1.00 35.02 H new ATOM 0 HH12 ARG A 72 9.523 -9.328 -1.276 1.00 35.02 H new ATOM 0 HH21 ARG A 72 12.848 -8.986 0.091 1.00 34.97 H new ATOM 0 HH22 ARG A 72 11.879 -9.770 -1.161 1.00 34.97 H new ATOM 1174 N LEU A 73 14.716 -4.210 2.095 1.00 28.93 N ATOM 1175 CA LEU A 73 16.126 -4.349 1.907 1.00 30.76 C ATOM 1176 C LEU A 73 16.799 -3.042 2.149 1.00 32.18 C ATOM 1177 O LEU A 73 17.847 -3.059 2.793 1.00 32.31 O ATOM 1178 CB LEU A 73 16.365 -4.717 0.433 1.00 30.53 C ATOM 1179 CG LEU A 73 17.826 -5.036 0.071 1.00 30.16 C ATOM 1180 CD1 LEU A 73 18.145 -6.385 0.738 1.00 29.11 C ATOM 1181 CD2 LEU A 73 18.203 -5.326 -1.392 1.00 29.57 C ATOM 0 H LEU A 73 14.214 -4.153 1.209 1.00 28.93 H new ATOM 0 HA LEU A 73 16.516 -5.104 2.590 1.00 30.76 H new ATOM 0 HB2 LEU A 73 15.748 -5.581 0.185 1.00 30.53 H new ATOM 0 HB3 LEU A 73 16.024 -3.892 -0.192 1.00 30.53 H new ATOM 0 HG LEU A 73 18.352 -4.129 0.369 1.00 30.16 H new ATOM 0 HD11 LEU A 73 19.174 -6.666 0.516 1.00 29.11 H new ATOM 0 HD12 LEU A 73 18.018 -6.297 1.817 1.00 29.11 H new ATOM 0 HD13 LEU A 73 17.469 -7.149 0.354 1.00 29.11 H new ATOM 0 HD21 LEU A 73 19.272 -5.529 -1.459 1.00 29.57 H new ATOM 0 HD22 LEU A 73 17.646 -6.193 -1.746 1.00 29.57 H new ATOM 0 HD23 LEU A 73 17.959 -4.461 -2.009 1.00 29.57 H new ATOM 1193 N ARG A 74 16.259 -1.908 1.670 1.00 33.82 N ATOM 1194 CA ARG A 74 16.629 -0.557 1.958 1.00 35.33 C ATOM 1195 C ARG A 74 16.335 -0.089 3.341 1.00 36.22 C ATOM 1196 O ARG A 74 15.296 -0.429 3.905 1.00 36.70 O ATOM 1197 CB ARG A 74 15.963 0.388 0.943 1.00 36.91 C ATOM 1198 CG ARG A 74 16.770 0.620 -0.336 1.00 38.62 C ATOM 1199 CD ARG A 74 16.177 1.504 -1.435 1.00 39.75 C ATOM 1200 NE ARG A 74 16.063 2.905 -0.941 1.00 41.13 N ATOM 1201 CZ ARG A 74 15.005 3.693 -1.291 1.00 41.91 C ATOM 1202 NH1 ARG A 74 14.059 3.236 -2.162 1.00 42.75 N ATOM 1203 NH2 ARG A 74 15.087 4.982 -0.849 1.00 41.93 N ATOM 0 H ARG A 74 15.481 -1.944 1.011 1.00 33.82 H new ATOM 0 HA ARG A 74 17.716 -0.537 1.876 1.00 35.33 H new ATOM 0 HB2 ARG A 74 14.988 -0.019 0.673 1.00 36.91 H new ATOM 0 HB3 ARG A 74 15.785 1.350 1.424 1.00 36.91 H new ATOM 0 HG2 ARG A 74 17.728 1.052 -0.047 1.00 38.62 H new ATOM 0 HG3 ARG A 74 16.979 -0.355 -0.775 1.00 38.62 H new ATOM 0 HD2 ARG A 74 16.808 1.471 -2.323 1.00 39.75 H new ATOM 0 HD3 ARG A 74 15.196 1.130 -1.727 1.00 39.75 H new ATOM 0 HE ARG A 74 16.788 3.282 -0.331 1.00 41.13 H new ATOM 0 HH11 ARG A 74 14.139 2.299 -2.557 1.00 42.75 H new ATOM 0 HH12 ARG A 74 13.271 3.831 -2.418 1.00 42.75 H new ATOM 0 HH21 ARG A 74 15.895 5.284 -0.304 1.00 41.93 H new ATOM 0 HH22 ARG A 74 14.341 5.643 -1.064 1.00 41.93 H new ATOM 1217 N GLY A 75 17.261 0.736 3.862 1.00 36.31 N ATOM 1218 CA GLY A 75 17.135 1.659 4.946 1.00 36.07 C ATOM 1219 C GLY A 75 16.454 2.927 4.564 1.00 36.16 C ATOM 1220 O GLY A 75 15.458 3.357 5.144 1.00 36.26 O ATOM 0 H GLY A 75 18.205 0.755 3.476 1.00 36.31 H new ATOM 0 HA2 GLY A 75 16.578 1.185 5.755 1.00 36.07 H new ATOM 0 HA3 GLY A 75 18.127 1.890 5.334 1.00 36.07 H new ATOM 1224 N GLY A 76 16.996 3.555 3.505 1.00 36.05 N ATOM 1225 CA GLY A 76 16.620 4.887 3.144 1.00 36.19 C ATOM 1226 C GLY A 76 17.029 5.118 1.697 1.00 36.20 C ATOM 1227 O GLY A 76 16.822 6.274 1.241 1.00 36.13 O ATOM 1228 OXT GLY A 76 17.537 4.159 1.057 1.00 36.27 O ATOM 0 H GLY A 76 17.699 3.137 2.895 1.00 36.05 H new ATOM 0 HA2 GLY A 76 15.545 5.024 3.262 1.00 36.19 H new ATOM 0 HA3 GLY A 76 17.108 5.610 3.797 1.00 36.19 H new TER 1232 GLY A 76