USER MOD reduce.3.24.130724 H: found=0, std=0, add=573, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 573 hydrogens (3 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 18 LYS NZ :NH3+ 155:sc= -0.637! (180deg=-3.87!) USER MOD Set 1.2: B 4 TYR OH : rot 82:sc= 1.05 USER MOD Set 2.1: A 1 MET N :NH3+ -156:sc= 1.47 (180deg=1.11) USER MOD Set 2.2: A 50 GLN : amide:sc= -0.258 K(o=1.2,f=-5.6!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 32:sc= 0.361 USER MOD Single : A 6 LYS NZ :NH3+ -160:sc= 0.99 (180deg=0.504) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 76:sc= -0.975 USER MOD Single : A 16 GLN :FLIP amide:sc= -0.0347 F(o=-0.68,f=-0.035) USER MOD Single : A 19 SER OG : rot -75:sc= 0.189 USER MOD Single : A 24 THR OG1 : rot 103:sc= 1.32 USER MOD Single : A 25 MET CE :methyl -177:sc= -9.46! (180deg=-9.69!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 175:sc= 1.04 (180deg=1.02) USER MOD Single : A 32 THR OG1 : rot 170:sc= -0.073 USER MOD Single : A 35 ASN : amide:sc= 0.0955 K(o=0.096,f=-3.2!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= 0.0359 K(o=0.036,f=-12!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -2.64 X(o=-2.6,f=-2.9) USER MOD Single : A 57 TYR OH : rot 17:sc= -0.525 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -99:sc= 1.24 (180deg=-1.15) USER MOD Single : B 3 SER OG : rot 180:sc= 0 USER MOD Single : B 5 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.417 -8.327 -2.386 1.00 4.72 N ATOM 2 CA MET A 1 -11.812 -8.823 -2.444 1.00 3.91 C ATOM 3 C MET A 1 -12.745 -7.884 -1.692 1.00 3.33 C ATOM 4 O MET A 1 -13.640 -8.323 -0.966 1.00 3.61 O ATOM 5 CB MET A 1 -11.903 -10.229 -1.850 1.00 4.55 C ATOM 6 CG MET A 1 -12.616 -11.226 -2.748 1.00 4.71 C ATOM 7 SD MET A 1 -14.243 -10.655 -3.277 1.00 4.13 S ATOM 8 CE MET A 1 -14.672 -11.938 -4.447 1.00 4.87 C ATOM 0 H1 MET A 1 -9.880 -8.705 -3.193 1.00 4.72 H new ATOM 0 H2 MET A 1 -10.416 -7.288 -2.426 1.00 4.72 H new ATOM 0 H3 MET A 1 -9.974 -8.640 -1.499 1.00 4.72 H new ATOM 0 HA MET A 1 -12.117 -8.859 -3.490 1.00 3.91 H new ATOM 0 HB2 MET A 1 -10.896 -10.593 -1.645 1.00 4.55 H new ATOM 0 HB3 MET A 1 -12.424 -10.177 -0.894 1.00 4.55 H new ATOM 0 HG2 MET A 1 -12.001 -11.420 -3.627 1.00 4.71 H new ATOM 0 HG3 MET A 1 -12.723 -12.173 -2.218 1.00 4.71 H new ATOM 0 HE1 MET A 1 -15.656 -11.732 -4.868 1.00 4.87 H new ATOM 0 HE2 MET A 1 -13.933 -11.962 -5.248 1.00 4.87 H new ATOM 0 HE3 MET A 1 -14.689 -12.903 -3.939 1.00 4.87 H new ATOM 20 N ASP A 2 -12.549 -6.590 -1.884 1.00 2.92 N ATOM 21 CA ASP A 2 -13.370 -5.584 -1.223 1.00 2.35 C ATOM 22 C ASP A 2 -13.708 -4.471 -2.204 1.00 1.49 C ATOM 23 O ASP A 2 -13.458 -4.595 -3.406 1.00 2.19 O ATOM 24 CB ASP A 2 -12.642 -5.006 0.001 1.00 3.12 C ATOM 25 CG ASP A 2 -13.600 -4.533 1.076 1.00 3.49 C ATOM 26 OD1 ASP A 2 -14.061 -3.371 1.011 1.00 3.74 O ATOM 27 OD2 ASP A 2 -13.904 -5.321 1.992 1.00 3.78 O ATOM 0 H ASP A 2 -11.826 -6.209 -2.494 1.00 2.92 H new ATOM 0 HA ASP A 2 -14.291 -6.056 -0.882 1.00 2.35 H new ATOM 0 HB2 ASP A 2 -11.980 -5.765 0.417 1.00 3.12 H new ATOM 0 HB3 ASP A 2 -12.014 -4.173 -0.314 1.00 3.12 H new ATOM 32 N GLU A 3 -14.273 -3.391 -1.695 1.00 1.10 N ATOM 33 CA GLU A 3 -14.637 -2.249 -2.540 1.00 1.61 C ATOM 34 C GLU A 3 -14.511 -0.954 -1.752 1.00 1.59 C ATOM 35 O GLU A 3 -15.481 -0.207 -1.615 1.00 2.54 O ATOM 36 CB GLU A 3 -16.067 -2.385 -3.115 1.00 2.55 C ATOM 37 CG GLU A 3 -16.106 -3.013 -4.496 1.00 3.11 C ATOM 38 CD GLU A 3 -17.465 -2.892 -5.141 1.00 3.06 C ATOM 39 OE1 GLU A 3 -17.719 -1.869 -5.811 1.00 3.62 O ATOM 40 OE2 GLU A 3 -18.292 -3.811 -4.971 1.00 2.92 O ATOM 0 H GLU A 3 -14.492 -3.273 -0.706 1.00 1.10 H new ATOM 0 HA GLU A 3 -13.946 -2.231 -3.382 1.00 1.61 H new ATOM 0 HB2 GLU A 3 -16.669 -2.987 -2.434 1.00 2.55 H new ATOM 0 HB3 GLU A 3 -16.528 -1.398 -3.160 1.00 2.55 H new ATOM 0 HG2 GLU A 3 -15.361 -2.535 -5.132 1.00 3.11 H new ATOM 0 HG3 GLU A 3 -15.834 -4.066 -4.422 1.00 3.11 H new ATOM 47 N THR A 4 -13.301 -0.696 -1.244 1.00 0.85 N ATOM 48 CA THR A 4 -13.005 0.502 -0.449 1.00 0.76 C ATOM 49 C THR A 4 -14.072 0.753 0.624 1.00 0.68 C ATOM 50 O THR A 4 -14.420 1.900 0.910 1.00 0.74 O ATOM 51 CB THR A 4 -12.850 1.767 -1.343 1.00 0.87 C ATOM 52 OG1 THR A 4 -13.890 1.822 -2.330 1.00 1.41 O ATOM 53 CG2 THR A 4 -11.494 1.805 -2.048 1.00 1.48 C ATOM 0 H THR A 4 -12.498 -1.312 -1.372 1.00 0.85 H new ATOM 0 HA THR A 4 -12.054 0.311 0.048 1.00 0.76 H new ATOM 0 HB THR A 4 -12.922 2.630 -0.681 1.00 0.87 H new ATOM 0 HG1 THR A 4 -14.706 1.417 -1.969 1.00 1.41 H new ATOM 0 HG21 THR A 4 -11.428 2.704 -2.661 1.00 1.48 H new ATOM 0 HG22 THR A 4 -10.697 1.814 -1.304 1.00 1.48 H new ATOM 0 HG23 THR A 4 -11.389 0.925 -2.682 1.00 1.48 H new ATOM 61 N GLY A 5 -14.578 -0.320 1.225 1.00 0.68 N ATOM 62 CA GLY A 5 -15.598 -0.183 2.251 1.00 0.70 C ATOM 63 C GLY A 5 -15.077 -0.539 3.628 1.00 0.66 C ATOM 64 O GLY A 5 -15.539 -1.500 4.241 1.00 0.77 O ATOM 0 H GLY A 5 -14.301 -1.280 1.021 1.00 0.68 H new ATOM 0 HA2 GLY A 5 -15.968 0.842 2.258 1.00 0.70 H new ATOM 0 HA3 GLY A 5 -16.444 -0.825 2.007 1.00 0.70 H new ATOM 68 N LYS A 6 -14.104 0.237 4.095 1.00 0.68 N ATOM 69 CA LYS A 6 -13.469 0.043 5.399 1.00 0.71 C ATOM 70 C LYS A 6 -12.304 1.000 5.534 1.00 0.50 C ATOM 71 O LYS A 6 -12.364 2.122 5.032 1.00 0.49 O ATOM 72 CB LYS A 6 -13.009 -1.409 5.586 1.00 0.88 C ATOM 73 CG LYS A 6 -12.061 -1.917 4.511 1.00 0.97 C ATOM 74 CD LYS A 6 -11.822 -3.420 4.618 1.00 1.03 C ATOM 75 CE LYS A 6 -13.038 -4.172 5.157 1.00 1.68 C ATOM 76 NZ LYS A 6 -14.232 -4.038 4.279 1.00 2.21 N ATOM 0 H LYS A 6 -13.728 1.029 3.574 1.00 0.68 H new ATOM 0 HA LYS A 6 -14.199 0.252 6.181 1.00 0.71 H new ATOM 0 HB2 LYS A 6 -12.519 -1.499 6.556 1.00 0.88 H new ATOM 0 HB3 LYS A 6 -13.887 -2.054 5.611 1.00 0.88 H new ATOM 0 HG2 LYS A 6 -12.471 -1.685 3.528 1.00 0.97 H new ATOM 0 HG3 LYS A 6 -11.109 -1.393 4.591 1.00 0.97 H new ATOM 0 HD2 LYS A 6 -11.562 -3.814 3.635 1.00 1.03 H new ATOM 0 HD3 LYS A 6 -10.968 -3.603 5.270 1.00 1.03 H new ATOM 0 HE2 LYS A 6 -12.789 -5.228 5.265 1.00 1.68 H new ATOM 0 HE3 LYS A 6 -13.280 -3.798 6.152 1.00 1.68 H new ATOM 0 HZ1 LYS A 6 -15.090 -4.259 4.824 1.00 2.21 H new ATOM 0 HZ2 LYS A 6 -14.291 -3.064 3.920 1.00 2.21 H new ATOM 0 HZ3 LYS A 6 -14.150 -4.697 3.479 1.00 2.21 H new ATOM 90 N GLU A 7 -11.275 0.557 6.226 1.00 0.40 N ATOM 91 CA GLU A 7 -10.069 1.350 6.425 1.00 0.30 C ATOM 92 C GLU A 7 -9.531 1.809 5.080 1.00 0.21 C ATOM 93 O GLU A 7 -9.175 0.989 4.234 1.00 0.27 O ATOM 94 CB GLU A 7 -9.005 0.522 7.143 1.00 0.41 C ATOM 95 CG GLU A 7 -8.495 1.129 8.443 1.00 0.62 C ATOM 96 CD GLU A 7 -8.555 2.643 8.472 1.00 0.89 C ATOM 97 OE1 GLU A 7 -9.623 3.196 8.824 1.00 1.62 O ATOM 98 OE2 GLU A 7 -7.531 3.292 8.172 1.00 1.75 O ATOM 0 H GLU A 7 -11.246 -0.362 6.668 1.00 0.40 H new ATOM 0 HA GLU A 7 -10.316 2.218 7.036 1.00 0.30 H new ATOM 0 HB2 GLU A 7 -9.415 -0.465 7.355 1.00 0.41 H new ATOM 0 HB3 GLU A 7 -8.160 0.378 6.469 1.00 0.41 H new ATOM 0 HG2 GLU A 7 -9.082 0.735 9.273 1.00 0.62 H new ATOM 0 HG3 GLU A 7 -7.464 0.812 8.602 1.00 0.62 H new ATOM 105 N LEU A 8 -9.498 3.109 4.872 1.00 0.28 N ATOM 106 CA LEU A 8 -9.019 3.647 3.617 1.00 0.22 C ATOM 107 C LEU A 8 -7.787 4.496 3.799 1.00 0.18 C ATOM 108 O LEU A 8 -7.564 5.099 4.851 1.00 0.23 O ATOM 109 CB LEU A 8 -10.106 4.458 2.931 1.00 0.25 C ATOM 110 CG LEU A 8 -11.303 3.630 2.494 1.00 0.31 C ATOM 111 CD1 LEU A 8 -12.429 4.511 1.975 1.00 0.38 C ATOM 112 CD2 LEU A 8 -10.898 2.610 1.445 1.00 0.32 C ATOM 0 H LEU A 8 -9.795 3.809 5.552 1.00 0.28 H new ATOM 0 HA LEU A 8 -8.751 2.798 2.988 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -10.445 5.241 3.609 1.00 0.25 H new ATOM 0 HB3 LEU A 8 -9.681 4.954 2.059 1.00 0.25 H new ATOM 0 HG LEU A 8 -11.673 3.098 3.370 1.00 0.31 H new ATOM 0 HD11 LEU A 8 -13.269 3.886 1.671 1.00 0.38 H new ATOM 0 HD12 LEU A 8 -12.750 5.193 2.763 1.00 0.38 H new ATOM 0 HD13 LEU A 8 -12.076 5.086 1.119 1.00 0.38 H new ATOM 0 HD21 LEU A 8 -11.770 2.029 1.147 1.00 0.32 H new ATOM 0 HD22 LEU A 8 -10.491 3.125 0.575 1.00 0.32 H new ATOM 0 HD23 LEU A 8 -10.142 1.943 1.859 1.00 0.32 H new ATOM 124 N VAL A 9 -7.002 4.539 2.750 1.00 0.13 N ATOM 125 CA VAL A 9 -5.772 5.302 2.741 1.00 0.12 C ATOM 126 C VAL A 9 -5.621 6.057 1.440 1.00 0.11 C ATOM 127 O VAL A 9 -6.238 5.715 0.428 1.00 0.11 O ATOM 128 CB VAL A 9 -4.530 4.411 2.926 1.00 0.12 C ATOM 129 CG1 VAL A 9 -4.308 4.094 4.386 1.00 0.14 C ATOM 130 CG2 VAL A 9 -4.652 3.137 2.115 1.00 0.13 C ATOM 0 H VAL A 9 -7.195 4.047 1.878 1.00 0.13 H new ATOM 0 HA VAL A 9 -5.837 5.995 3.580 1.00 0.12 H new ATOM 0 HB VAL A 9 -3.664 4.963 2.562 1.00 0.12 H new ATOM 0 HG11 VAL A 9 -3.425 3.463 4.491 1.00 0.14 H new ATOM 0 HG12 VAL A 9 -4.161 5.020 4.941 1.00 0.14 H new ATOM 0 HG13 VAL A 9 -5.178 3.569 4.781 1.00 0.14 H new ATOM 0 HG21 VAL A 9 -3.762 2.525 2.263 1.00 0.13 H new ATOM 0 HG22 VAL A 9 -5.532 2.582 2.440 1.00 0.13 H new ATOM 0 HG23 VAL A 9 -4.749 3.386 1.058 1.00 0.13 H new ATOM 140 N LEU A 10 -4.797 7.079 1.477 1.00 0.11 N ATOM 141 CA LEU A 10 -4.536 7.893 0.306 1.00 0.11 C ATOM 142 C LEU A 10 -3.122 7.640 -0.188 1.00 0.11 C ATOM 143 O LEU A 10 -2.183 7.630 0.606 1.00 0.12 O ATOM 144 CB LEU A 10 -4.709 9.376 0.639 1.00 0.13 C ATOM 145 CG LEU A 10 -4.378 10.338 -0.501 1.00 0.15 C ATOM 146 CD1 LEU A 10 -5.586 10.519 -1.405 1.00 0.16 C ATOM 147 CD2 LEU A 10 -3.903 11.673 0.047 1.00 0.18 C ATOM 0 H LEU A 10 -4.290 7.370 2.313 1.00 0.11 H new ATOM 0 HA LEU A 10 -5.247 7.624 -0.475 1.00 0.11 H new ATOM 0 HB2 LEU A 10 -5.740 9.545 0.949 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -4.076 9.617 1.493 1.00 0.13 H new ATOM 0 HG LEU A 10 -3.569 9.912 -1.094 1.00 0.15 H new ATOM 0 HD11 LEU A 10 -5.336 11.207 -2.213 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -5.874 9.555 -1.825 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -6.416 10.925 -0.826 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -3.672 12.344 -0.780 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -4.687 12.113 0.664 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -3.009 11.521 0.651 1.00 0.18 H new ATOM 159 N ALA A 11 -2.976 7.410 -1.484 1.00 0.11 N ATOM 160 CA ALA A 11 -1.666 7.174 -2.065 1.00 0.12 C ATOM 161 C ALA A 11 -0.943 8.500 -2.293 1.00 0.12 C ATOM 162 O ALA A 11 -1.286 9.253 -3.214 1.00 0.14 O ATOM 163 CB ALA A 11 -1.796 6.411 -3.370 1.00 0.13 C ATOM 0 H ALA A 11 -3.747 7.382 -2.151 1.00 0.11 H new ATOM 0 HA ALA A 11 -1.080 6.572 -1.370 1.00 0.12 H new ATOM 0 HB1 ALA A 11 -0.806 6.242 -3.793 1.00 0.13 H new ATOM 0 HB2 ALA A 11 -2.280 5.452 -3.184 1.00 0.13 H new ATOM 0 HB3 ALA A 11 -2.396 6.990 -4.072 1.00 0.13 H new ATOM 169 N LEU A 12 0.037 8.786 -1.445 1.00 0.13 N ATOM 170 CA LEU A 12 0.811 10.018 -1.519 1.00 0.14 C ATOM 171 C LEU A 12 1.701 10.074 -2.752 1.00 0.15 C ATOM 172 O LEU A 12 1.905 11.141 -3.326 1.00 0.19 O ATOM 173 CB LEU A 12 1.686 10.165 -0.276 1.00 0.16 C ATOM 174 CG LEU A 12 0.962 10.669 0.973 1.00 0.17 C ATOM 175 CD1 LEU A 12 -0.016 9.634 1.491 1.00 0.15 C ATOM 176 CD2 LEU A 12 1.963 11.047 2.058 1.00 0.21 C ATOM 0 H LEU A 12 0.318 8.168 -0.684 1.00 0.13 H new ATOM 0 HA LEU A 12 0.092 10.835 -1.581 1.00 0.14 H new ATOM 0 HB2 LEU A 12 2.135 9.198 -0.051 1.00 0.16 H new ATOM 0 HB3 LEU A 12 2.502 10.850 -0.505 1.00 0.16 H new ATOM 0 HG LEU A 12 0.397 11.559 0.697 1.00 0.17 H new ATOM 0 HD11 LEU A 12 -0.517 10.019 2.379 1.00 0.15 H new ATOM 0 HD12 LEU A 12 -0.757 9.417 0.722 1.00 0.15 H new ATOM 0 HD13 LEU A 12 0.522 8.720 1.745 1.00 0.15 H new ATOM 0 HD21 LEU A 12 1.428 11.403 2.938 1.00 0.21 H new ATOM 0 HD22 LEU A 12 2.559 10.174 2.324 1.00 0.21 H new ATOM 0 HD23 LEU A 12 2.619 11.835 1.689 1.00 0.21 H new ATOM 188 N TYR A 13 2.249 8.937 -3.151 1.00 0.15 N ATOM 189 CA TYR A 13 3.136 8.902 -4.304 1.00 0.17 C ATOM 190 C TYR A 13 2.892 7.656 -5.135 1.00 0.16 C ATOM 191 O TYR A 13 2.182 6.743 -4.716 1.00 0.16 O ATOM 192 CB TYR A 13 4.614 8.931 -3.875 1.00 0.19 C ATOM 193 CG TYR A 13 4.887 9.647 -2.569 1.00 0.18 C ATOM 194 CD1 TYR A 13 5.076 11.021 -2.531 1.00 0.20 C ATOM 195 CD2 TYR A 13 4.960 8.941 -1.375 1.00 0.18 C ATOM 196 CE1 TYR A 13 5.331 11.672 -1.339 1.00 0.21 C ATOM 197 CE2 TYR A 13 5.211 9.583 -0.181 1.00 0.19 C ATOM 198 CZ TYR A 13 5.395 10.948 -0.167 1.00 0.21 C ATOM 199 OH TYR A 13 5.655 11.586 1.025 1.00 0.24 O ATOM 0 H TYR A 13 2.098 8.035 -2.699 1.00 0.15 H new ATOM 0 HA TYR A 13 2.920 9.788 -4.900 1.00 0.17 H new ATOM 0 HB2 TYR A 13 4.973 7.905 -3.791 1.00 0.19 H new ATOM 0 HB3 TYR A 13 5.196 9.409 -4.663 1.00 0.19 H new ATOM 0 HD1 TYR A 13 5.023 11.591 -3.447 1.00 0.20 H new ATOM 0 HD2 TYR A 13 4.818 7.870 -1.382 1.00 0.18 H new ATOM 0 HE1 TYR A 13 5.479 12.742 -1.325 1.00 0.21 H new ATOM 0 HE2 TYR A 13 5.263 9.019 0.738 1.00 0.19 H new ATOM 0 HH TYR A 13 5.664 10.929 1.752 1.00 0.24 H new ATOM 209 N ASP A 14 3.478 7.639 -6.319 1.00 0.17 N ATOM 210 CA ASP A 14 3.372 6.512 -7.215 1.00 0.17 C ATOM 211 C ASP A 14 4.373 5.450 -6.797 1.00 0.16 C ATOM 212 O ASP A 14 5.539 5.741 -6.515 1.00 0.21 O ATOM 213 CB ASP A 14 3.606 6.942 -8.674 1.00 0.23 C ATOM 214 CG ASP A 14 4.977 7.550 -8.918 1.00 1.05 C ATOM 215 OD1 ASP A 14 5.285 8.610 -8.326 1.00 2.02 O ATOM 216 OD2 ASP A 14 5.752 6.980 -9.716 1.00 1.06 O ATOM 0 H ASP A 14 4.040 8.409 -6.682 1.00 0.17 H new ATOM 0 HA ASP A 14 2.364 6.101 -7.156 1.00 0.17 H new ATOM 0 HB2 ASP A 14 3.482 6.076 -9.323 1.00 0.23 H new ATOM 0 HB3 ASP A 14 2.842 7.665 -8.958 1.00 0.23 H new ATOM 221 N TYR A 15 3.903 4.228 -6.735 1.00 0.13 N ATOM 222 CA TYR A 15 4.731 3.109 -6.332 1.00 0.12 C ATOM 223 C TYR A 15 4.561 1.951 -7.305 1.00 0.14 C ATOM 224 O TYR A 15 3.461 1.706 -7.796 1.00 0.18 O ATOM 225 CB TYR A 15 4.365 2.654 -4.915 1.00 0.13 C ATOM 226 CG TYR A 15 5.095 1.401 -4.491 1.00 0.16 C ATOM 227 CD1 TYR A 15 6.467 1.418 -4.284 1.00 0.20 C ATOM 228 CD2 TYR A 15 4.419 0.199 -4.323 1.00 0.20 C ATOM 229 CE1 TYR A 15 7.146 0.275 -3.916 1.00 0.27 C ATOM 230 CE2 TYR A 15 5.092 -0.949 -3.957 1.00 0.26 C ATOM 231 CZ TYR A 15 6.456 -0.908 -3.756 1.00 0.29 C ATOM 232 OH TYR A 15 7.131 -2.050 -3.397 1.00 0.37 O ATOM 0 H TYR A 15 2.940 3.978 -6.961 1.00 0.13 H new ATOM 0 HA TYR A 15 5.772 3.432 -6.340 1.00 0.12 H new ATOM 0 HB2 TYR A 15 4.592 3.456 -4.212 1.00 0.13 H new ATOM 0 HB3 TYR A 15 3.291 2.478 -4.862 1.00 0.13 H new ATOM 0 HD1 TYR A 15 7.012 2.341 -4.413 1.00 0.20 H new ATOM 0 HD2 TYR A 15 3.351 0.162 -4.481 1.00 0.20 H new ATOM 0 HE1 TYR A 15 8.213 0.307 -3.754 1.00 0.27 H new ATOM 0 HE2 TYR A 15 4.553 -1.876 -3.828 1.00 0.26 H new ATOM 0 HH TYR A 15 7.357 -2.011 -2.444 1.00 0.37 H new ATOM 242 N GLN A 16 5.646 1.240 -7.569 1.00 0.14 N ATOM 243 CA GLN A 16 5.618 0.103 -8.475 1.00 0.18 C ATOM 244 C GLN A 16 5.945 -1.174 -7.716 1.00 0.16 C ATOM 245 O GLN A 16 6.936 -1.224 -6.980 1.00 0.18 O ATOM 246 CB GLN A 16 6.625 0.303 -9.610 1.00 0.25 C ATOM 247 CG GLN A 16 6.496 -0.707 -10.737 1.00 0.65 C ATOM 248 CD GLN A 16 5.719 -0.168 -11.923 1.00 0.91 C ATOM 249 OE1 GLN A 16 4.784 0.732 -11.665 1.00 1.25 O flip ATOM 250 NE2 GLN A 16 5.961 -0.555 -13.067 1.00 1.92 N flip ATOM 0 H GLN A 16 6.563 1.432 -7.165 1.00 0.14 H new ATOM 0 HA GLN A 16 4.618 0.021 -8.901 1.00 0.18 H new ATOM 0 HB2 GLN A 16 6.501 1.306 -10.019 1.00 0.25 H new ATOM 0 HB3 GLN A 16 7.634 0.248 -9.201 1.00 0.25 H new ATOM 0 HG2 GLN A 16 7.491 -1.006 -11.066 1.00 0.65 H new ATOM 0 HG3 GLN A 16 6.002 -1.603 -10.361 1.00 0.65 H new ATOM 0 HE21 GLN A 16 6.690 -1.251 -13.227 1.00 1.92 H new ATOM 0 HE22 GLN A 16 5.433 -0.180 -13.855 1.00 1.92 H new ATOM 259 N GLU A 17 5.111 -2.192 -7.884 1.00 0.16 N ATOM 260 CA GLU A 17 5.321 -3.472 -7.215 1.00 0.17 C ATOM 261 C GLU A 17 6.637 -4.102 -7.661 1.00 0.19 C ATOM 262 O GLU A 17 7.049 -3.949 -8.813 1.00 0.24 O ATOM 263 CB GLU A 17 4.157 -4.422 -7.499 1.00 0.19 C ATOM 264 CG GLU A 17 3.905 -4.660 -8.978 1.00 0.25 C ATOM 265 CD GLU A 17 2.478 -5.079 -9.262 1.00 0.31 C ATOM 266 OE1 GLU A 17 2.078 -6.178 -8.833 1.00 0.56 O ATOM 267 OE2 GLU A 17 1.745 -4.303 -9.915 1.00 0.41 O ATOM 0 H GLU A 17 4.282 -2.158 -8.478 1.00 0.16 H new ATOM 0 HA GLU A 17 5.370 -3.292 -6.141 1.00 0.17 H new ATOM 0 HB2 GLU A 17 4.355 -5.379 -7.015 1.00 0.19 H new ATOM 0 HB3 GLU A 17 3.252 -4.017 -7.046 1.00 0.19 H new ATOM 0 HG2 GLU A 17 4.130 -3.749 -9.533 1.00 0.25 H new ATOM 0 HG3 GLU A 17 4.586 -5.431 -9.340 1.00 0.25 H new ATOM 274 N LYS A 18 7.302 -4.786 -6.744 1.00 0.23 N ATOM 275 CA LYS A 18 8.571 -5.430 -7.056 1.00 0.27 C ATOM 276 C LYS A 18 8.425 -6.947 -7.038 1.00 0.36 C ATOM 277 O LYS A 18 8.939 -7.643 -7.911 1.00 0.47 O ATOM 278 CB LYS A 18 9.652 -5.000 -6.059 1.00 0.33 C ATOM 279 CG LYS A 18 9.768 -3.484 -5.881 1.00 0.32 C ATOM 280 CD LYS A 18 10.743 -3.118 -4.767 1.00 0.43 C ATOM 281 CE LYS A 18 10.165 -3.388 -3.378 1.00 0.53 C ATOM 282 NZ LYS A 18 10.159 -4.838 -3.040 1.00 0.63 N ATOM 0 H LYS A 18 6.988 -4.910 -5.782 1.00 0.23 H new ATOM 0 HA LYS A 18 8.869 -5.119 -8.057 1.00 0.27 H new ATOM 0 HB2 LYS A 18 9.440 -5.454 -5.091 1.00 0.33 H new ATOM 0 HB3 LYS A 18 10.614 -5.391 -6.391 1.00 0.33 H new ATOM 0 HG2 LYS A 18 10.099 -3.032 -6.816 1.00 0.32 H new ATOM 0 HG3 LYS A 18 8.786 -3.068 -5.656 1.00 0.32 H new ATOM 0 HD2 LYS A 18 11.664 -3.687 -4.892 1.00 0.43 H new ATOM 0 HD3 LYS A 18 11.006 -2.064 -4.850 1.00 0.43 H new ATOM 0 HE2 LYS A 18 10.748 -2.846 -2.633 1.00 0.53 H new ATOM 0 HE3 LYS A 18 9.147 -3.002 -3.329 1.00 0.53 H new ATOM 0 HZ1 LYS A 18 10.174 -4.954 -2.007 1.00 0.63 H new ATOM 0 HZ2 LYS A 18 9.300 -5.281 -3.425 1.00 0.63 H new ATOM 0 HZ3 LYS A 18 10.998 -5.294 -3.452 1.00 0.63 H new ATOM 296 N SER A 19 7.723 -7.457 -6.042 1.00 0.38 N ATOM 297 CA SER A 19 7.514 -8.888 -5.914 1.00 0.47 C ATOM 298 C SER A 19 6.018 -9.193 -5.869 1.00 0.34 C ATOM 299 O SER A 19 5.207 -8.273 -5.748 1.00 0.25 O ATOM 300 CB SER A 19 8.217 -9.392 -4.650 1.00 0.62 C ATOM 301 OG SER A 19 7.809 -8.652 -3.512 1.00 0.71 O ATOM 0 H SER A 19 7.287 -6.899 -5.308 1.00 0.38 H new ATOM 0 HA SER A 19 7.938 -9.402 -6.777 1.00 0.47 H new ATOM 0 HB2 SER A 19 7.992 -10.448 -4.501 1.00 0.62 H new ATOM 0 HB3 SER A 19 9.297 -9.310 -4.773 1.00 0.62 H new ATOM 0 HG SER A 19 8.234 -7.769 -3.526 1.00 0.71 H new ATOM 307 N PRO A 20 5.624 -10.480 -5.978 1.00 0.41 N ATOM 308 CA PRO A 20 4.210 -10.898 -5.939 1.00 0.39 C ATOM 309 C PRO A 20 3.481 -10.492 -4.655 1.00 0.30 C ATOM 310 O PRO A 20 2.255 -10.588 -4.572 1.00 0.37 O ATOM 311 CB PRO A 20 4.299 -12.423 -6.042 1.00 0.49 C ATOM 312 CG PRO A 20 5.574 -12.663 -6.756 1.00 0.62 C ATOM 313 CD PRO A 20 6.512 -11.640 -6.199 1.00 0.58 C ATOM 0 HA PRO A 20 3.634 -10.421 -6.732 1.00 0.39 H new ATOM 0 HB2 PRO A 20 4.300 -12.890 -5.057 1.00 0.49 H new ATOM 0 HB3 PRO A 20 3.452 -12.836 -6.590 1.00 0.49 H new ATOM 0 HG2 PRO A 20 5.942 -13.675 -6.583 1.00 0.62 H new ATOM 0 HG3 PRO A 20 5.454 -12.547 -7.833 1.00 0.62 H new ATOM 0 HD2 PRO A 20 6.977 -11.977 -5.273 1.00 0.58 H new ATOM 0 HD3 PRO A 20 7.318 -11.407 -6.894 1.00 0.58 H new ATOM 321 N ALA A 21 4.227 -10.042 -3.656 1.00 0.24 N ATOM 322 CA ALA A 21 3.630 -9.619 -2.400 1.00 0.24 C ATOM 323 C ALA A 21 3.428 -8.114 -2.387 1.00 0.19 C ATOM 324 O ALA A 21 3.033 -7.541 -1.382 1.00 0.30 O ATOM 325 CB ALA A 21 4.487 -10.043 -1.221 1.00 0.39 C ATOM 0 H ALA A 21 5.243 -9.961 -3.692 1.00 0.24 H new ATOM 0 HA ALA A 21 2.658 -10.104 -2.309 1.00 0.24 H new ATOM 0 HB1 ALA A 21 4.018 -9.714 -0.294 1.00 0.39 H new ATOM 0 HB2 ALA A 21 4.584 -11.129 -1.214 1.00 0.39 H new ATOM 0 HB3 ALA A 21 5.475 -9.591 -1.308 1.00 0.39 H new ATOM 331 N GLU A 22 3.698 -7.482 -3.513 1.00 0.22 N ATOM 332 CA GLU A 22 3.545 -6.039 -3.630 1.00 0.16 C ATOM 333 C GLU A 22 2.526 -5.700 -4.710 1.00 0.13 C ATOM 334 O GLU A 22 2.266 -6.510 -5.603 1.00 0.17 O ATOM 335 CB GLU A 22 4.886 -5.365 -3.968 1.00 0.22 C ATOM 336 CG GLU A 22 5.758 -5.018 -2.761 1.00 0.20 C ATOM 337 CD GLU A 22 7.085 -5.742 -2.768 1.00 0.53 C ATOM 338 OE1 GLU A 22 7.685 -5.880 -3.855 1.00 0.95 O ATOM 339 OE2 GLU A 22 7.545 -6.169 -1.692 1.00 0.66 O ATOM 0 H GLU A 22 4.025 -7.943 -4.362 1.00 0.22 H new ATOM 0 HA GLU A 22 3.196 -5.664 -2.668 1.00 0.16 H new ATOM 0 HB2 GLU A 22 5.451 -6.024 -4.627 1.00 0.22 H new ATOM 0 HB3 GLU A 22 4.685 -4.451 -4.527 1.00 0.22 H new ATOM 0 HG2 GLU A 22 5.936 -3.943 -2.745 1.00 0.20 H new ATOM 0 HG3 GLU A 22 5.219 -5.266 -1.846 1.00 0.20 H new ATOM 346 N VAL A 23 1.944 -4.512 -4.617 1.00 0.10 N ATOM 347 CA VAL A 23 0.977 -4.051 -5.605 1.00 0.10 C ATOM 348 C VAL A 23 1.305 -2.620 -6.020 1.00 0.11 C ATOM 349 O VAL A 23 1.873 -1.852 -5.240 1.00 0.18 O ATOM 350 CB VAL A 23 -0.489 -4.136 -5.109 1.00 0.11 C ATOM 351 CG1 VAL A 23 -1.032 -5.546 -5.242 1.00 0.14 C ATOM 352 CG2 VAL A 23 -0.626 -3.640 -3.677 1.00 0.11 C ATOM 0 H VAL A 23 2.125 -3.848 -3.865 1.00 0.10 H new ATOM 0 HA VAL A 23 1.056 -4.720 -6.462 1.00 0.10 H new ATOM 0 HB VAL A 23 -1.083 -3.481 -5.746 1.00 0.11 H new ATOM 0 HG11 VAL A 23 -2.062 -5.574 -4.886 1.00 0.14 H new ATOM 0 HG12 VAL A 23 -1.001 -5.851 -6.288 1.00 0.14 H new ATOM 0 HG13 VAL A 23 -0.424 -6.228 -4.647 1.00 0.14 H new ATOM 0 HG21 VAL A 23 -1.667 -3.715 -3.364 1.00 0.11 H new ATOM 0 HG22 VAL A 23 -0.005 -4.249 -3.020 1.00 0.11 H new ATOM 0 HG23 VAL A 23 -0.304 -2.600 -3.620 1.00 0.11 H new ATOM 362 N THR A 24 0.967 -2.279 -7.250 1.00 0.13 N ATOM 363 CA THR A 24 1.247 -0.954 -7.782 1.00 0.13 C ATOM 364 C THR A 24 0.103 0.018 -7.498 1.00 0.14 C ATOM 365 O THR A 24 -1.073 -0.327 -7.630 1.00 0.19 O ATOM 366 CB THR A 24 1.516 -1.031 -9.300 1.00 0.16 C ATOM 367 OG1 THR A 24 2.702 -1.800 -9.538 1.00 0.21 O ATOM 368 CG2 THR A 24 1.674 0.348 -9.920 1.00 0.17 C ATOM 0 H THR A 24 0.496 -2.904 -7.904 1.00 0.13 H new ATOM 0 HA THR A 24 2.138 -0.577 -7.280 1.00 0.13 H new ATOM 0 HB THR A 24 0.655 -1.509 -9.766 1.00 0.16 H new ATOM 0 HG1 THR A 24 2.454 -2.698 -9.843 1.00 0.21 H new ATOM 0 HG21 THR A 24 1.862 0.247 -10.989 1.00 0.17 H new ATOM 0 HG22 THR A 24 0.761 0.923 -9.765 1.00 0.17 H new ATOM 0 HG23 THR A 24 2.512 0.864 -9.451 1.00 0.17 H new ATOM 376 N MET A 25 0.464 1.231 -7.088 1.00 0.14 N ATOM 377 CA MET A 25 -0.513 2.272 -6.793 1.00 0.15 C ATOM 378 C MET A 25 -0.109 3.575 -7.473 1.00 0.15 C ATOM 379 O MET A 25 1.028 3.717 -7.935 1.00 0.18 O ATOM 380 CB MET A 25 -0.655 2.490 -5.280 1.00 0.18 C ATOM 381 CG MET A 25 0.589 3.063 -4.618 1.00 0.20 C ATOM 382 SD MET A 25 0.279 3.718 -2.965 1.00 0.30 S ATOM 383 CE MET A 25 -0.761 2.441 -2.274 1.00 0.56 C ATOM 0 H MET A 25 1.434 1.517 -6.952 1.00 0.14 H new ATOM 0 HA MET A 25 -1.479 1.948 -7.179 1.00 0.15 H new ATOM 0 HB2 MET A 25 -1.494 3.162 -5.097 1.00 0.18 H new ATOM 0 HB3 MET A 25 -0.900 1.539 -4.808 1.00 0.18 H new ATOM 0 HG2 MET A 25 1.350 2.286 -4.557 1.00 0.20 H new ATOM 0 HG3 MET A 25 0.994 3.857 -5.246 1.00 0.20 H new ATOM 0 HE1 MET A 25 -1.078 2.732 -1.272 1.00 0.56 H new ATOM 0 HE2 MET A 25 -1.638 2.304 -2.906 1.00 0.56 H new ATOM 0 HE3 MET A 25 -0.203 1.506 -2.221 1.00 0.56 H new ATOM 393 N LYS A 26 -1.038 4.517 -7.538 1.00 0.17 N ATOM 394 CA LYS A 26 -0.785 5.808 -8.167 1.00 0.19 C ATOM 395 C LYS A 26 -1.214 6.938 -7.237 1.00 0.18 C ATOM 396 O LYS A 26 -2.150 6.781 -6.456 1.00 0.19 O ATOM 397 CB LYS A 26 -1.528 5.925 -9.511 1.00 0.23 C ATOM 398 CG LYS A 26 -1.062 4.937 -10.574 1.00 0.43 C ATOM 399 CD LYS A 26 -1.889 3.660 -10.562 1.00 0.70 C ATOM 400 CE LYS A 26 -1.508 2.736 -11.709 1.00 1.43 C ATOM 401 NZ LYS A 26 -2.396 1.545 -11.786 1.00 2.63 N ATOM 0 H LYS A 26 -1.980 4.412 -7.161 1.00 0.17 H new ATOM 0 HA LYS A 26 0.285 5.886 -8.359 1.00 0.19 H new ATOM 0 HB2 LYS A 26 -2.594 5.778 -9.337 1.00 0.23 H new ATOM 0 HB3 LYS A 26 -1.404 6.938 -9.894 1.00 0.23 H new ATOM 0 HG2 LYS A 26 -1.128 5.403 -11.557 1.00 0.43 H new ATOM 0 HG3 LYS A 26 -0.013 4.692 -10.407 1.00 0.43 H new ATOM 0 HD2 LYS A 26 -1.746 3.142 -9.614 1.00 0.70 H new ATOM 0 HD3 LYS A 26 -2.948 3.911 -10.632 1.00 0.70 H new ATOM 0 HE2 LYS A 26 -1.557 3.286 -12.649 1.00 1.43 H new ATOM 0 HE3 LYS A 26 -0.475 2.410 -11.584 1.00 1.43 H new ATOM 0 HZ1 LYS A 26 -2.101 0.943 -12.581 1.00 2.63 H new ATOM 0 HZ2 LYS A 26 -2.330 1.005 -10.900 1.00 2.63 H new ATOM 0 HZ3 LYS A 26 -3.379 1.853 -11.931 1.00 2.63 H new ATOM 415 N LYS A 27 -0.520 8.066 -7.322 1.00 0.20 N ATOM 416 CA LYS A 27 -0.834 9.229 -6.495 1.00 0.21 C ATOM 417 C LYS A 27 -2.263 9.701 -6.760 1.00 0.20 C ATOM 418 O LYS A 27 -2.680 9.832 -7.913 1.00 0.23 O ATOM 419 CB LYS A 27 0.160 10.376 -6.768 1.00 0.28 C ATOM 420 CG LYS A 27 -0.439 11.772 -6.609 1.00 0.30 C ATOM 421 CD LYS A 27 0.147 12.510 -5.422 1.00 0.43 C ATOM 422 CE LYS A 27 1.501 13.114 -5.750 1.00 0.98 C ATOM 423 NZ LYS A 27 2.183 13.630 -4.540 1.00 1.29 N ATOM 0 H LYS A 27 0.267 8.202 -7.957 1.00 0.20 H new ATOM 0 HA LYS A 27 -0.748 8.936 -5.449 1.00 0.21 H new ATOM 0 HB2 LYS A 27 1.008 10.277 -6.090 1.00 0.28 H new ATOM 0 HB3 LYS A 27 0.548 10.272 -7.781 1.00 0.28 H new ATOM 0 HG2 LYS A 27 -0.262 12.348 -7.517 1.00 0.30 H new ATOM 0 HG3 LYS A 27 -1.519 11.691 -6.488 1.00 0.30 H new ATOM 0 HD2 LYS A 27 -0.537 13.299 -5.110 1.00 0.43 H new ATOM 0 HD3 LYS A 27 0.248 11.824 -4.581 1.00 0.43 H new ATOM 0 HE2 LYS A 27 2.128 12.361 -6.227 1.00 0.98 H new ATOM 0 HE3 LYS A 27 1.373 13.924 -6.468 1.00 0.98 H new ATOM 0 HZ1 LYS A 27 3.138 13.957 -4.792 1.00 1.29 H new ATOM 0 HZ2 LYS A 27 1.638 14.424 -4.146 1.00 1.29 H new ATOM 0 HZ3 LYS A 27 2.253 12.872 -3.831 1.00 1.29 H new ATOM 437 N GLY A 28 -3.018 9.920 -5.691 1.00 0.21 N ATOM 438 CA GLY A 28 -4.391 10.388 -5.844 1.00 0.23 C ATOM 439 C GLY A 28 -5.394 9.253 -5.830 1.00 0.23 C ATOM 440 O GLY A 28 -6.593 9.473 -6.001 1.00 0.29 O ATOM 0 H GLY A 28 -2.712 9.785 -4.727 1.00 0.21 H new ATOM 0 HA2 GLY A 28 -4.625 11.086 -5.040 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -4.482 10.938 -6.781 1.00 0.23 H new ATOM 444 N ASP A 29 -4.905 8.042 -5.624 1.00 0.21 N ATOM 445 CA ASP A 29 -5.764 6.869 -5.601 1.00 0.22 C ATOM 446 C ASP A 29 -6.089 6.469 -4.177 1.00 0.19 C ATOM 447 O ASP A 29 -5.231 6.533 -3.292 1.00 0.20 O ATOM 448 CB ASP A 29 -5.102 5.691 -6.318 1.00 0.24 C ATOM 449 CG ASP A 29 -5.901 5.234 -7.517 1.00 0.46 C ATOM 450 OD1 ASP A 29 -5.664 5.752 -8.630 1.00 0.80 O ATOM 451 OD2 ASP A 29 -6.780 4.359 -7.354 1.00 0.77 O ATOM 0 H ASP A 29 -3.916 7.845 -5.470 1.00 0.21 H new ATOM 0 HA ASP A 29 -6.686 7.128 -6.121 1.00 0.22 H new ATOM 0 HB2 ASP A 29 -4.101 5.978 -6.638 1.00 0.24 H new ATOM 0 HB3 ASP A 29 -4.988 4.861 -5.621 1.00 0.24 H new ATOM 456 N ILE A 30 -7.328 6.075 -3.954 1.00 0.19 N ATOM 457 CA ILE A 30 -7.760 5.649 -2.637 1.00 0.18 C ATOM 458 C ILE A 30 -7.608 4.135 -2.535 1.00 0.17 C ATOM 459 O ILE A 30 -8.183 3.382 -3.329 1.00 0.23 O ATOM 460 CB ILE A 30 -9.225 6.081 -2.339 1.00 0.20 C ATOM 461 CG1 ILE A 30 -9.298 7.562 -1.918 1.00 0.20 C ATOM 462 CG2 ILE A 30 -9.840 5.204 -1.252 1.00 0.22 C ATOM 463 CD1 ILE A 30 -8.670 8.535 -2.899 1.00 0.22 C ATOM 0 H ILE A 30 -8.054 6.041 -4.669 1.00 0.19 H new ATOM 0 HA ILE A 30 -7.134 6.134 -1.889 1.00 0.18 H new ATOM 0 HB ILE A 30 -9.795 5.955 -3.260 1.00 0.20 H new ATOM 0 HG12 ILE A 30 -10.344 7.834 -1.778 1.00 0.20 H new ATOM 0 HG13 ILE A 30 -8.807 7.675 -0.951 1.00 0.20 H new ATOM 0 HG21 ILE A 30 -10.864 5.525 -1.061 1.00 0.22 H new ATOM 0 HG22 ILE A 30 -9.841 4.165 -1.580 1.00 0.22 H new ATOM 0 HG23 ILE A 30 -9.255 5.295 -0.337 1.00 0.22 H new ATOM 0 HD11 ILE A 30 -8.770 9.551 -2.518 1.00 0.22 H new ATOM 0 HD12 ILE A 30 -7.614 8.296 -3.023 1.00 0.22 H new ATOM 0 HD13 ILE A 30 -9.175 8.458 -3.862 1.00 0.22 H new ATOM 475 N LEU A 31 -6.802 3.707 -1.578 1.00 0.15 N ATOM 476 CA LEU A 31 -6.528 2.292 -1.372 1.00 0.15 C ATOM 477 C LEU A 31 -7.298 1.759 -0.172 1.00 0.14 C ATOM 478 O LEU A 31 -7.593 2.499 0.768 1.00 0.17 O ATOM 479 CB LEU A 31 -5.030 2.078 -1.126 1.00 0.16 C ATOM 480 CG LEU A 31 -4.134 1.904 -2.363 1.00 0.17 C ATOM 481 CD1 LEU A 31 -4.230 0.490 -2.910 1.00 0.18 C ATOM 482 CD2 LEU A 31 -4.464 2.923 -3.445 1.00 0.18 C ATOM 0 H LEU A 31 -6.321 4.325 -0.925 1.00 0.15 H new ATOM 0 HA LEU A 31 -6.842 1.757 -2.268 1.00 0.15 H new ATOM 0 HB2 LEU A 31 -4.656 2.928 -0.555 1.00 0.16 H new ATOM 0 HB3 LEU A 31 -4.913 1.195 -0.497 1.00 0.16 H new ATOM 0 HG LEU A 31 -3.106 2.081 -2.046 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -3.587 0.394 -3.785 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -3.911 -0.218 -2.145 1.00 0.18 H new ATOM 0 HD13 LEU A 31 -5.261 0.279 -3.193 1.00 0.18 H new ATOM 0 HD21 LEU A 31 -3.810 2.768 -4.303 1.00 0.18 H new ATOM 0 HD22 LEU A 31 -5.502 2.802 -3.754 1.00 0.18 H new ATOM 0 HD23 LEU A 31 -4.317 3.930 -3.054 1.00 0.18 H new ATOM 494 N THR A 32 -7.625 0.480 -0.219 1.00 0.16 N ATOM 495 CA THR A 32 -8.320 -0.173 0.875 1.00 0.16 C ATOM 496 C THR A 32 -7.309 -0.859 1.780 1.00 0.14 C ATOM 497 O THR A 32 -6.540 -1.700 1.322 1.00 0.15 O ATOM 498 CB THR A 32 -9.323 -1.229 0.377 1.00 0.19 C ATOM 499 OG1 THR A 32 -9.992 -0.772 -0.805 1.00 0.27 O ATOM 500 CG2 THR A 32 -10.340 -1.541 1.465 1.00 0.20 C ATOM 0 H THR A 32 -7.418 -0.131 -1.009 1.00 0.16 H new ATOM 0 HA THR A 32 -8.871 0.597 1.415 1.00 0.16 H new ATOM 0 HB THR A 32 -8.773 -2.138 0.134 1.00 0.19 H new ATOM 0 HG1 THR A 32 -10.502 -1.510 -1.198 1.00 0.27 H new ATOM 0 HG21 THR A 32 -11.044 -2.289 1.101 1.00 0.20 H new ATOM 0 HG22 THR A 32 -9.825 -1.925 2.345 1.00 0.20 H new ATOM 0 HG23 THR A 32 -10.881 -0.632 1.729 1.00 0.20 H new ATOM 508 N LEU A 33 -7.308 -0.504 3.053 1.00 0.13 N ATOM 509 CA LEU A 33 -6.376 -1.095 4.000 1.00 0.12 C ATOM 510 C LEU A 33 -6.839 -2.486 4.399 1.00 0.13 C ATOM 511 O LEU A 33 -7.966 -2.671 4.859 1.00 0.20 O ATOM 512 CB LEU A 33 -6.241 -0.235 5.251 1.00 0.13 C ATOM 513 CG LEU A 33 -4.907 0.493 5.423 1.00 0.13 C ATOM 514 CD1 LEU A 33 -4.884 1.204 6.760 1.00 0.17 C ATOM 515 CD2 LEU A 33 -3.719 -0.461 5.318 1.00 0.13 C ATOM 0 H LEU A 33 -7.940 0.189 3.455 1.00 0.13 H new ATOM 0 HA LEU A 33 -5.404 -1.158 3.510 1.00 0.12 H new ATOM 0 HB2 LEU A 33 -7.039 0.507 5.246 1.00 0.13 H new ATOM 0 HB3 LEU A 33 -6.401 -0.869 6.123 1.00 0.13 H new ATOM 0 HG LEU A 33 -4.816 1.219 4.615 1.00 0.13 H new ATOM 0 HD11 LEU A 33 -3.933 1.722 6.880 1.00 0.17 H new ATOM 0 HD12 LEU A 33 -5.699 1.927 6.802 1.00 0.17 H new ATOM 0 HD13 LEU A 33 -5.004 0.475 7.562 1.00 0.17 H new ATOM 0 HD21 LEU A 33 -2.792 0.097 5.446 1.00 0.13 H new ATOM 0 HD22 LEU A 33 -3.794 -1.223 6.094 1.00 0.13 H new ATOM 0 HD23 LEU A 33 -3.722 -0.940 4.339 1.00 0.13 H new ATOM 527 N LEU A 34 -5.970 -3.455 4.215 1.00 0.13 N ATOM 528 CA LEU A 34 -6.274 -4.829 4.565 1.00 0.14 C ATOM 529 C LEU A 34 -5.536 -5.200 5.845 1.00 0.16 C ATOM 530 O LEU A 34 -6.070 -5.898 6.711 1.00 0.19 O ATOM 531 CB LEU A 34 -5.870 -5.763 3.424 1.00 0.15 C ATOM 532 CG LEU A 34 -6.398 -5.368 2.042 1.00 0.17 C ATOM 533 CD1 LEU A 34 -5.883 -6.334 0.990 1.00 0.19 C ATOM 534 CD2 LEU A 34 -7.920 -5.330 2.036 1.00 0.20 C ATOM 0 H LEU A 34 -5.039 -3.317 3.822 1.00 0.13 H new ATOM 0 HA LEU A 34 -7.346 -4.933 4.730 1.00 0.14 H new ATOM 0 HB2 LEU A 34 -4.782 -5.808 3.381 1.00 0.15 H new ATOM 0 HB3 LEU A 34 -6.222 -6.768 3.656 1.00 0.15 H new ATOM 0 HG LEU A 34 -6.035 -4.368 1.805 1.00 0.17 H new ATOM 0 HD11 LEU A 34 -6.265 -6.043 0.011 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -4.793 -6.310 0.976 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -6.221 -7.343 1.226 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -8.273 -5.047 1.044 1.00 0.20 H new ATOM 0 HD22 LEU A 34 -8.310 -6.315 2.293 1.00 0.20 H new ATOM 0 HD23 LEU A 34 -8.269 -4.600 2.767 1.00 0.20 H new ATOM 546 N ASN A 35 -4.307 -4.712 5.958 1.00 0.15 N ATOM 547 CA ASN A 35 -3.477 -4.968 7.130 1.00 0.17 C ATOM 548 C ASN A 35 -2.434 -3.871 7.283 1.00 0.16 C ATOM 549 O ASN A 35 -1.830 -3.445 6.297 1.00 0.24 O ATOM 550 CB ASN A 35 -2.781 -6.325 7.014 1.00 0.20 C ATOM 551 CG ASN A 35 -2.238 -6.802 8.345 1.00 0.26 C ATOM 552 OD1 ASN A 35 -1.138 -6.426 8.752 1.00 0.48 O ATOM 553 ND2 ASN A 35 -3.001 -7.642 9.029 1.00 0.56 N ATOM 0 H ASN A 35 -3.860 -4.133 5.247 1.00 0.15 H new ATOM 0 HA ASN A 35 -4.122 -4.979 8.009 1.00 0.17 H new ATOM 0 HB2 ASN A 35 -3.485 -7.061 6.625 1.00 0.20 H new ATOM 0 HB3 ASN A 35 -1.965 -6.253 6.295 1.00 0.20 H new ATOM 0 HD21 ASN A 35 -2.683 -8.002 9.929 1.00 0.56 H new ATOM 0 HD22 ASN A 35 -3.906 -7.928 8.656 1.00 0.56 H new ATOM 560 N SER A 36 -2.223 -3.417 8.511 1.00 0.17 N ATOM 561 CA SER A 36 -1.258 -2.364 8.774 1.00 0.17 C ATOM 562 C SER A 36 -0.496 -2.623 10.074 1.00 0.21 C ATOM 563 O SER A 36 -0.068 -1.685 10.749 1.00 0.26 O ATOM 564 CB SER A 36 -1.983 -1.020 8.844 1.00 0.21 C ATOM 565 OG SER A 36 -3.148 -1.114 9.645 1.00 0.29 O ATOM 0 H SER A 36 -2.708 -3.763 9.339 1.00 0.17 H new ATOM 0 HA SER A 36 -0.531 -2.347 7.962 1.00 0.17 H new ATOM 0 HB2 SER A 36 -1.315 -0.263 9.255 1.00 0.21 H new ATOM 0 HB3 SER A 36 -2.253 -0.695 7.839 1.00 0.21 H new ATOM 0 HG SER A 36 -3.594 -0.242 9.677 1.00 0.29 H new ATOM 571 N THR A 37 -0.315 -3.897 10.418 1.00 0.23 N ATOM 572 CA THR A 37 0.394 -4.260 11.642 1.00 0.30 C ATOM 573 C THR A 37 1.892 -3.957 11.514 1.00 0.28 C ATOM 574 O THR A 37 2.628 -3.950 12.503 1.00 0.32 O ATOM 575 CB THR A 37 0.160 -5.742 12.015 1.00 0.36 C ATOM 576 OG1 THR A 37 0.382 -5.943 13.419 1.00 0.44 O ATOM 577 CG2 THR A 37 1.058 -6.686 11.221 1.00 0.37 C ATOM 0 H THR A 37 -0.648 -4.690 9.870 1.00 0.23 H new ATOM 0 HA THR A 37 -0.010 -3.651 12.451 1.00 0.30 H new ATOM 0 HB THR A 37 -0.875 -5.973 11.765 1.00 0.36 H new ATOM 0 HG1 THR A 37 0.229 -6.885 13.643 1.00 0.44 H new ATOM 0 HG21 THR A 37 0.857 -7.715 11.518 1.00 0.37 H new ATOM 0 HG22 THR A 37 0.857 -6.570 10.156 1.00 0.37 H new ATOM 0 HG23 THR A 37 2.103 -6.448 11.421 1.00 0.37 H new ATOM 585 N ASN A 38 2.320 -3.672 10.291 1.00 0.22 N ATOM 586 CA ASN A 38 3.706 -3.346 10.000 1.00 0.21 C ATOM 587 C ASN A 38 3.843 -1.820 10.003 1.00 0.20 C ATOM 588 O ASN A 38 2.878 -1.113 9.722 1.00 0.23 O ATOM 589 CB ASN A 38 4.088 -3.956 8.643 1.00 0.21 C ATOM 590 CG ASN A 38 5.582 -3.896 8.319 1.00 0.23 C ATOM 591 OD1 ASN A 38 6.289 -2.976 8.723 1.00 0.24 O ATOM 592 ND2 ASN A 38 6.074 -4.877 7.570 1.00 0.27 N ATOM 0 H ASN A 38 1.712 -3.661 9.472 1.00 0.22 H new ATOM 0 HA ASN A 38 4.383 -3.758 10.749 1.00 0.21 H new ATOM 0 HB2 ASN A 38 3.766 -4.997 8.623 1.00 0.21 H new ATOM 0 HB3 ASN A 38 3.538 -3.438 7.858 1.00 0.21 H new ATOM 0 HD21 ASN A 38 7.062 -4.879 7.317 1.00 0.27 H new ATOM 0 HD22 ASN A 38 5.464 -5.628 7.248 1.00 0.27 H new ATOM 599 N LYS A 39 5.019 -1.308 10.326 1.00 0.20 N ATOM 600 CA LYS A 39 5.216 0.140 10.390 1.00 0.23 C ATOM 601 C LYS A 39 5.858 0.705 9.124 1.00 0.18 C ATOM 602 O LYS A 39 5.968 1.923 8.976 1.00 0.25 O ATOM 603 CB LYS A 39 6.043 0.536 11.626 1.00 0.38 C ATOM 604 CG LYS A 39 7.383 -0.179 11.766 1.00 1.06 C ATOM 605 CD LYS A 39 8.399 0.690 12.480 1.00 1.56 C ATOM 606 CE LYS A 39 8.930 1.781 11.569 1.00 2.65 C ATOM 607 NZ LYS A 39 10.237 2.306 12.035 1.00 3.36 N ATOM 0 H LYS A 39 5.847 -1.862 10.547 1.00 0.20 H new ATOM 0 HA LYS A 39 4.222 0.578 10.474 1.00 0.23 H new ATOM 0 HB2 LYS A 39 6.224 1.610 11.593 1.00 0.38 H new ATOM 0 HB3 LYS A 39 5.449 0.340 12.519 1.00 0.38 H new ATOM 0 HG2 LYS A 39 7.245 -1.109 12.317 1.00 1.06 H new ATOM 0 HG3 LYS A 39 7.760 -0.446 10.779 1.00 1.06 H new ATOM 0 HD2 LYS A 39 7.941 1.140 13.361 1.00 1.56 H new ATOM 0 HD3 LYS A 39 9.226 0.073 12.831 1.00 1.56 H new ATOM 0 HE2 LYS A 39 9.036 1.389 10.558 1.00 2.65 H new ATOM 0 HE3 LYS A 39 8.208 2.596 11.521 1.00 2.65 H new ATOM 0 HZ1 LYS A 39 10.564 3.049 11.385 1.00 3.36 H new ATOM 0 HZ2 LYS A 39 10.131 2.704 12.990 1.00 3.36 H new ATOM 0 HZ3 LYS A 39 10.933 1.534 12.057 1.00 3.36 H new ATOM 621 N ASP A 40 6.273 -0.157 8.206 1.00 0.17 N ATOM 622 CA ASP A 40 6.907 0.316 6.977 1.00 0.16 C ATOM 623 C ASP A 40 6.184 -0.174 5.725 1.00 0.13 C ATOM 624 O ASP A 40 6.288 0.441 4.664 1.00 0.14 O ATOM 625 CB ASP A 40 8.372 -0.119 6.927 1.00 0.22 C ATOM 626 CG ASP A 40 9.275 0.786 7.738 1.00 0.39 C ATOM 627 OD1 ASP A 40 9.543 1.922 7.291 1.00 0.56 O ATOM 628 OD2 ASP A 40 9.730 0.364 8.821 1.00 0.64 O ATOM 0 H ASP A 40 6.186 -1.170 8.283 1.00 0.17 H new ATOM 0 HA ASP A 40 6.848 1.404 6.991 1.00 0.16 H new ATOM 0 HB2 ASP A 40 8.457 -1.140 7.300 1.00 0.22 H new ATOM 0 HB3 ASP A 40 8.709 -0.129 5.891 1.00 0.22 H new ATOM 633 N TRP A 41 5.443 -1.264 5.851 1.00 0.11 N ATOM 634 CA TRP A 41 4.723 -1.836 4.720 1.00 0.11 C ATOM 635 C TRP A 41 3.279 -2.133 5.098 1.00 0.10 C ATOM 636 O TRP A 41 3.020 -2.785 6.106 1.00 0.13 O ATOM 637 CB TRP A 41 5.414 -3.119 4.253 1.00 0.11 C ATOM 638 CG TRP A 41 6.758 -2.883 3.638 1.00 0.14 C ATOM 639 CD1 TRP A 41 7.958 -2.842 4.288 1.00 0.18 C ATOM 640 CD2 TRP A 41 7.040 -2.653 2.253 1.00 0.14 C ATOM 641 NE1 TRP A 41 8.970 -2.614 3.391 1.00 0.21 N ATOM 642 CE2 TRP A 41 8.434 -2.490 2.137 1.00 0.19 C ATOM 643 CE3 TRP A 41 6.254 -2.570 1.098 1.00 0.14 C ATOM 644 CZ2 TRP A 41 9.056 -2.257 0.913 1.00 0.22 C ATOM 645 CZ3 TRP A 41 6.873 -2.334 -0.115 1.00 0.17 C ATOM 646 CH2 TRP A 41 8.263 -2.181 -0.199 1.00 0.20 C ATOM 0 H TRP A 41 5.323 -1.773 6.727 1.00 0.11 H new ATOM 0 HA TRP A 41 4.727 -1.111 3.906 1.00 0.11 H new ATOM 0 HB2 TRP A 41 5.525 -3.792 5.103 1.00 0.11 H new ATOM 0 HB3 TRP A 41 4.775 -3.623 3.528 1.00 0.11 H new ATOM 0 HD1 TRP A 41 8.091 -2.970 5.352 1.00 0.18 H new ATOM 0 HE1 TRP A 41 9.962 -2.548 3.621 1.00 0.21 H new ATOM 0 HE3 TRP A 41 5.182 -2.688 1.154 1.00 0.14 H new ATOM 0 HZ2 TRP A 41 10.127 -2.140 0.844 1.00 0.22 H new ATOM 0 HZ3 TRP A 41 6.276 -2.266 -1.012 1.00 0.17 H new ATOM 0 HH2 TRP A 41 8.718 -1.999 -1.162 1.00 0.20 H new ATOM 657 N TRP A 42 2.343 -1.653 4.295 1.00 0.09 N ATOM 658 CA TRP A 42 0.927 -1.870 4.562 1.00 0.10 C ATOM 659 C TRP A 42 0.294 -2.650 3.424 1.00 0.11 C ATOM 660 O TRP A 42 0.589 -2.408 2.254 1.00 0.12 O ATOM 661 CB TRP A 42 0.197 -0.530 4.754 1.00 0.10 C ATOM 662 CG TRP A 42 0.429 0.081 6.105 1.00 0.10 C ATOM 663 CD1 TRP A 42 1.232 -0.407 7.083 1.00 0.11 C ATOM 664 CD2 TRP A 42 -0.143 1.286 6.625 1.00 0.12 C ATOM 665 NE1 TRP A 42 1.203 0.414 8.179 1.00 0.13 N ATOM 666 CE2 TRP A 42 0.367 1.464 7.922 1.00 0.14 C ATOM 667 CE3 TRP A 42 -1.030 2.232 6.121 1.00 0.14 C ATOM 668 CZ2 TRP A 42 0.015 2.548 8.716 1.00 0.17 C ATOM 669 CZ3 TRP A 42 -1.381 3.310 6.912 1.00 0.17 C ATOM 670 CH2 TRP A 42 -0.858 3.460 8.194 1.00 0.19 C ATOM 0 H TRP A 42 2.536 -1.111 3.453 1.00 0.09 H new ATOM 0 HA TRP A 42 0.836 -2.447 5.482 1.00 0.10 H new ATOM 0 HB2 TRP A 42 0.526 0.169 3.985 1.00 0.10 H new ATOM 0 HB3 TRP A 42 -0.873 -0.682 4.610 1.00 0.10 H new ATOM 0 HD1 TRP A 42 1.812 -1.315 7.008 1.00 0.11 H new ATOM 0 HE1 TRP A 42 1.721 0.266 9.045 1.00 0.13 H new ATOM 0 HE3 TRP A 42 -1.438 2.126 5.127 1.00 0.14 H new ATOM 0 HZ2 TRP A 42 0.417 2.666 9.711 1.00 0.17 H new ATOM 0 HZ3 TRP A 42 -2.071 4.047 6.530 1.00 0.17 H new ATOM 0 HH2 TRP A 42 -1.148 4.314 8.787 1.00 0.19 H new ATOM 681 N LYS A 43 -0.559 -3.600 3.767 1.00 0.12 N ATOM 682 CA LYS A 43 -1.232 -4.403 2.764 1.00 0.15 C ATOM 683 C LYS A 43 -2.537 -3.730 2.383 1.00 0.12 C ATOM 684 O LYS A 43 -3.390 -3.488 3.240 1.00 0.13 O ATOM 685 CB LYS A 43 -1.496 -5.822 3.271 1.00 0.22 C ATOM 686 CG LYS A 43 -2.041 -6.755 2.191 1.00 0.27 C ATOM 687 CD LYS A 43 -2.197 -8.195 2.683 1.00 0.43 C ATOM 688 CE LYS A 43 -2.288 -8.298 4.200 1.00 1.04 C ATOM 689 NZ LYS A 43 -2.261 -9.711 4.661 1.00 1.83 N ATOM 0 H LYS A 43 -0.801 -3.833 4.730 1.00 0.12 H new ATOM 0 HA LYS A 43 -0.587 -4.482 1.889 1.00 0.15 H new ATOM 0 HB2 LYS A 43 -0.570 -6.238 3.667 1.00 0.22 H new ATOM 0 HB3 LYS A 43 -2.206 -5.780 4.097 1.00 0.22 H new ATOM 0 HG2 LYS A 43 -3.008 -6.385 1.850 1.00 0.27 H new ATOM 0 HG3 LYS A 43 -1.372 -6.739 1.331 1.00 0.27 H new ATOM 0 HD2 LYS A 43 -3.093 -8.629 2.240 1.00 0.43 H new ATOM 0 HD3 LYS A 43 -1.350 -8.786 2.334 1.00 0.43 H new ATOM 0 HE2 LYS A 43 -1.459 -7.753 4.651 1.00 1.04 H new ATOM 0 HE3 LYS A 43 -3.207 -7.822 4.542 1.00 1.04 H new ATOM 0 HZ1 LYS A 43 -2.325 -9.739 5.699 1.00 1.83 H new ATOM 0 HZ2 LYS A 43 -3.066 -10.226 4.251 1.00 1.83 H new ATOM 0 HZ3 LYS A 43 -1.373 -10.159 4.357 1.00 1.83 H new ATOM 703 N VAL A 44 -2.685 -3.429 1.107 1.00 0.12 N ATOM 704 CA VAL A 44 -3.872 -2.761 0.605 1.00 0.12 C ATOM 705 C VAL A 44 -4.392 -3.436 -0.658 1.00 0.12 C ATOM 706 O VAL A 44 -3.729 -4.300 -1.232 1.00 0.17 O ATOM 707 CB VAL A 44 -3.583 -1.277 0.294 1.00 0.14 C ATOM 708 CG1 VAL A 44 -3.439 -0.468 1.575 1.00 0.20 C ATOM 709 CG2 VAL A 44 -2.330 -1.145 -0.561 1.00 0.17 C ATOM 0 H VAL A 44 -1.989 -3.639 0.391 1.00 0.12 H new ATOM 0 HA VAL A 44 -4.629 -2.827 1.386 1.00 0.12 H new ATOM 0 HB VAL A 44 -4.430 -0.879 -0.265 1.00 0.14 H new ATOM 0 HG11 VAL A 44 -3.236 0.574 1.327 1.00 0.20 H new ATOM 0 HG12 VAL A 44 -4.363 -0.530 2.150 1.00 0.20 H new ATOM 0 HG13 VAL A 44 -2.615 -0.867 2.167 1.00 0.20 H new ATOM 0 HG21 VAL A 44 -2.142 -0.092 -0.770 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -1.479 -1.567 -0.026 1.00 0.17 H new ATOM 0 HG23 VAL A 44 -2.471 -1.682 -1.499 1.00 0.17 H new ATOM 719 N GLU A 45 -5.583 -3.038 -1.076 1.00 0.13 N ATOM 720 CA GLU A 45 -6.203 -3.590 -2.271 1.00 0.16 C ATOM 721 C GLU A 45 -6.486 -2.487 -3.286 1.00 0.16 C ATOM 722 O GLU A 45 -7.078 -1.457 -2.951 1.00 0.18 O ATOM 723 CB GLU A 45 -7.515 -4.303 -1.914 1.00 0.27 C ATOM 724 CG GLU A 45 -8.249 -4.876 -3.121 1.00 0.40 C ATOM 725 CD GLU A 45 -9.752 -4.846 -2.956 1.00 0.77 C ATOM 726 OE1 GLU A 45 -10.288 -3.799 -2.540 1.00 1.35 O ATOM 727 OE2 GLU A 45 -10.403 -5.871 -3.249 1.00 0.93 O ATOM 0 H GLU A 45 -6.143 -2.330 -0.602 1.00 0.13 H new ATOM 0 HA GLU A 45 -5.511 -4.309 -2.709 1.00 0.16 H new ATOM 0 HB2 GLU A 45 -7.301 -5.110 -1.213 1.00 0.27 H new ATOM 0 HB3 GLU A 45 -8.172 -3.601 -1.400 1.00 0.27 H new ATOM 0 HG2 GLU A 45 -7.974 -4.310 -4.011 1.00 0.40 H new ATOM 0 HG3 GLU A 45 -7.926 -5.904 -3.284 1.00 0.40 H new ATOM 734 N VAL A 46 -6.040 -2.699 -4.518 1.00 0.18 N ATOM 735 CA VAL A 46 -6.275 -1.750 -5.595 1.00 0.21 C ATOM 736 C VAL A 46 -7.052 -2.414 -6.693 1.00 0.24 C ATOM 737 O VAL A 46 -6.544 -3.348 -7.298 1.00 0.25 O ATOM 738 CB VAL A 46 -4.989 -1.216 -6.244 1.00 0.21 C ATOM 739 CG1 VAL A 46 -4.873 0.279 -6.053 1.00 0.23 C ATOM 740 CG2 VAL A 46 -3.769 -1.958 -5.741 1.00 0.26 C ATOM 0 H VAL A 46 -5.511 -3.526 -4.795 1.00 0.18 H new ATOM 0 HA VAL A 46 -6.809 -0.919 -5.135 1.00 0.21 H new ATOM 0 HB VAL A 46 -5.044 -1.400 -7.317 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -3.955 0.635 -6.520 1.00 0.23 H new ATOM 0 HG12 VAL A 46 -5.730 0.772 -6.513 1.00 0.23 H new ATOM 0 HG13 VAL A 46 -4.851 0.509 -4.988 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -2.876 -1.556 -6.219 1.00 0.26 H new ATOM 0 HG22 VAL A 46 -3.688 -1.836 -4.661 1.00 0.26 H new ATOM 0 HG23 VAL A 46 -3.863 -3.017 -5.980 1.00 0.26 H new ATOM 750 N ASN A 47 -8.269 -1.930 -6.915 1.00 0.31 N ATOM 751 CA ASN A 47 -9.196 -2.401 -7.956 1.00 0.40 C ATOM 752 C ASN A 47 -9.577 -3.873 -7.806 1.00 0.46 C ATOM 753 O ASN A 47 -10.754 -4.223 -7.702 1.00 0.94 O ATOM 754 CB ASN A 47 -8.662 -2.092 -9.380 1.00 0.46 C ATOM 755 CG ASN A 47 -7.436 -2.874 -9.850 1.00 0.92 C ATOM 756 OD1 ASN A 47 -7.553 -4.015 -10.298 1.00 1.69 O ATOM 757 ND2 ASN A 47 -6.256 -2.256 -9.794 1.00 0.88 N ATOM 0 H ASN A 47 -8.659 -1.170 -6.358 1.00 0.31 H new ATOM 0 HA ASN A 47 -10.117 -1.836 -7.814 1.00 0.40 H new ATOM 0 HB2 ASN A 47 -9.470 -2.271 -10.090 1.00 0.46 H new ATOM 0 HB3 ASN A 47 -8.424 -1.029 -9.429 1.00 0.46 H new ATOM 0 HD21 ASN A 47 -5.416 -2.729 -10.128 1.00 0.88 H new ATOM 0 HD22 ASN A 47 -6.193 -1.310 -9.417 1.00 0.88 H new ATOM 764 N ASP A 48 -8.576 -4.705 -7.786 1.00 0.33 N ATOM 765 CA ASP A 48 -8.751 -6.153 -7.661 1.00 0.32 C ATOM 766 C ASP A 48 -7.460 -6.834 -7.205 1.00 0.28 C ATOM 767 O ASP A 48 -7.448 -8.021 -6.891 1.00 0.33 O ATOM 768 CB ASP A 48 -9.184 -6.742 -9.007 1.00 0.38 C ATOM 769 CG ASP A 48 -9.653 -8.177 -8.902 1.00 0.47 C ATOM 770 OD1 ASP A 48 -10.790 -8.406 -8.435 1.00 0.62 O ATOM 771 OD2 ASP A 48 -8.895 -9.087 -9.297 1.00 0.52 O ATOM 0 H ASP A 48 -7.602 -4.412 -7.855 1.00 0.33 H new ATOM 0 HA ASP A 48 -9.520 -6.333 -6.909 1.00 0.32 H new ATOM 0 HB2 ASP A 48 -9.987 -6.133 -9.422 1.00 0.38 H new ATOM 0 HB3 ASP A 48 -8.349 -6.689 -9.706 1.00 0.38 H new ATOM 776 N ARG A 49 -6.373 -6.076 -7.160 1.00 0.23 N ATOM 777 CA ARG A 49 -5.080 -6.617 -6.772 1.00 0.21 C ATOM 778 C ARG A 49 -4.787 -6.327 -5.310 1.00 0.19 C ATOM 779 O ARG A 49 -4.872 -5.186 -4.866 1.00 0.30 O ATOM 780 CB ARG A 49 -3.968 -6.023 -7.642 1.00 0.25 C ATOM 781 CG ARG A 49 -4.093 -6.339 -9.130 1.00 0.31 C ATOM 782 CD ARG A 49 -3.978 -7.833 -9.408 1.00 0.35 C ATOM 783 NE ARG A 49 -5.258 -8.536 -9.277 1.00 0.34 N ATOM 784 CZ ARG A 49 -5.367 -9.858 -9.145 1.00 0.46 C ATOM 785 NH1 ARG A 49 -4.282 -10.624 -9.149 1.00 0.64 N ATOM 786 NH2 ARG A 49 -6.562 -10.415 -9.025 1.00 0.51 N ATOM 0 H ARG A 49 -6.362 -5.082 -7.388 1.00 0.23 H new ATOM 0 HA ARG A 49 -5.114 -7.697 -6.917 1.00 0.21 H new ATOM 0 HB2 ARG A 49 -3.961 -4.941 -7.512 1.00 0.25 H new ATOM 0 HB3 ARG A 49 -3.007 -6.393 -7.284 1.00 0.25 H new ATOM 0 HG2 ARG A 49 -5.052 -5.974 -9.499 1.00 0.31 H new ATOM 0 HG3 ARG A 49 -3.317 -5.807 -9.680 1.00 0.31 H new ATOM 0 HD2 ARG A 49 -3.589 -7.981 -10.415 1.00 0.35 H new ATOM 0 HD3 ARG A 49 -3.256 -8.271 -8.719 1.00 0.35 H new ATOM 0 HE ARG A 49 -6.114 -7.982 -9.287 1.00 0.34 H new ATOM 0 HH11 ARG A 49 -3.360 -10.201 -9.253 1.00 0.64 H new ATOM 0 HH12 ARG A 49 -4.371 -11.635 -9.048 1.00 0.64 H new ATOM 0 HH21 ARG A 49 -7.399 -9.833 -9.034 1.00 0.51 H new ATOM 0 HH22 ARG A 49 -6.645 -11.427 -8.924 1.00 0.51 H new ATOM 800 N GLN A 50 -4.448 -7.368 -4.569 1.00 0.15 N ATOM 801 CA GLN A 50 -4.122 -7.226 -3.159 1.00 0.14 C ATOM 802 C GLN A 50 -2.629 -7.435 -2.952 1.00 0.12 C ATOM 803 O GLN A 50 -2.029 -8.333 -3.552 1.00 0.18 O ATOM 804 CB GLN A 50 -4.895 -8.236 -2.309 1.00 0.18 C ATOM 805 CG GLN A 50 -6.408 -8.073 -2.360 1.00 0.24 C ATOM 806 CD GLN A 50 -7.112 -8.867 -1.280 1.00 0.38 C ATOM 807 OE1 GLN A 50 -8.214 -8.523 -0.854 1.00 1.21 O ATOM 808 NE2 GLN A 50 -6.475 -9.930 -0.825 1.00 1.19 N ATOM 0 H GLN A 50 -4.391 -8.324 -4.921 1.00 0.15 H new ATOM 0 HA GLN A 50 -4.405 -6.221 -2.847 1.00 0.14 H new ATOM 0 HB2 GLN A 50 -4.639 -9.243 -2.640 1.00 0.18 H new ATOM 0 HB3 GLN A 50 -4.567 -8.148 -1.273 1.00 0.18 H new ATOM 0 HG2 GLN A 50 -6.661 -7.018 -2.254 1.00 0.24 H new ATOM 0 HG3 GLN A 50 -6.772 -8.392 -3.337 1.00 0.24 H new ATOM 0 HE21 GLN A 50 -5.562 -10.180 -1.206 1.00 1.19 H new ATOM 0 HE22 GLN A 50 -6.895 -10.502 -0.092 1.00 1.19 H new ATOM 817 N GLY A 51 -2.034 -6.608 -2.114 1.00 0.10 N ATOM 818 CA GLY A 51 -0.617 -6.729 -1.831 1.00 0.10 C ATOM 819 C GLY A 51 -0.102 -5.618 -0.957 1.00 0.09 C ATOM 820 O GLY A 51 -0.880 -4.825 -0.433 1.00 0.11 O ATOM 0 H GLY A 51 -2.506 -5.850 -1.620 1.00 0.10 H new ATOM 0 HA2 GLY A 51 -0.428 -7.686 -1.344 1.00 0.10 H new ATOM 0 HA3 GLY A 51 -0.062 -6.734 -2.769 1.00 0.10 H new ATOM 824 N PHE A 52 1.201 -5.558 -0.797 1.00 0.09 N ATOM 825 CA PHE A 52 1.819 -4.584 0.079 1.00 0.09 C ATOM 826 C PHE A 52 2.387 -3.381 -0.650 1.00 0.09 C ATOM 827 O PHE A 52 2.830 -3.472 -1.797 1.00 0.09 O ATOM 828 CB PHE A 52 2.936 -5.256 0.866 1.00 0.11 C ATOM 829 CG PHE A 52 2.449 -6.260 1.865 1.00 0.12 C ATOM 830 CD1 PHE A 52 1.985 -7.500 1.454 1.00 0.16 C ATOM 831 CD2 PHE A 52 2.465 -5.962 3.216 1.00 0.14 C ATOM 832 CE1 PHE A 52 1.545 -8.427 2.378 1.00 0.19 C ATOM 833 CE2 PHE A 52 2.028 -6.888 4.145 1.00 0.16 C ATOM 834 CZ PHE A 52 1.568 -8.120 3.725 1.00 0.19 C ATOM 0 H PHE A 52 1.860 -6.178 -1.267 1.00 0.09 H new ATOM 0 HA PHE A 52 1.032 -4.213 0.736 1.00 0.09 H new ATOM 0 HB2 PHE A 52 3.614 -5.749 0.169 1.00 0.11 H new ATOM 0 HB3 PHE A 52 3.514 -4.491 1.385 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.968 -7.743 0.402 1.00 0.16 H new ATOM 0 HD2 PHE A 52 2.822 -4.998 3.548 1.00 0.14 H new ATOM 0 HE1 PHE A 52 1.184 -9.390 2.049 1.00 0.19 H new ATOM 0 HE2 PHE A 52 2.046 -6.648 5.198 1.00 0.16 H new ATOM 0 HZ PHE A 52 1.226 -8.844 4.450 1.00 0.19 H new ATOM 844 N VAL A 53 2.341 -2.252 0.044 1.00 0.10 N ATOM 845 CA VAL A 53 2.879 -0.993 -0.434 1.00 0.10 C ATOM 846 C VAL A 53 3.555 -0.286 0.734 1.00 0.10 C ATOM 847 O VAL A 53 3.251 -0.574 1.895 1.00 0.10 O ATOM 848 CB VAL A 53 1.790 -0.058 -1.013 1.00 0.11 C ATOM 849 CG1 VAL A 53 1.027 -0.733 -2.132 1.00 0.12 C ATOM 850 CG2 VAL A 53 0.837 0.403 0.079 1.00 0.11 C ATOM 0 H VAL A 53 1.921 -2.188 0.971 1.00 0.10 H new ATOM 0 HA VAL A 53 3.581 -1.216 -1.238 1.00 0.10 H new ATOM 0 HB VAL A 53 2.291 0.818 -1.426 1.00 0.11 H new ATOM 0 HG11 VAL A 53 0.269 -0.051 -2.518 1.00 0.12 H new ATOM 0 HG12 VAL A 53 1.716 -1.001 -2.933 1.00 0.12 H new ATOM 0 HG13 VAL A 53 0.545 -1.634 -1.752 1.00 0.12 H new ATOM 0 HG21 VAL A 53 0.080 1.059 -0.351 1.00 0.11 H new ATOM 0 HG22 VAL A 53 0.353 -0.464 0.529 1.00 0.11 H new ATOM 0 HG23 VAL A 53 1.394 0.945 0.843 1.00 0.11 H new ATOM 860 N PRO A 54 4.496 0.616 0.458 1.00 0.10 N ATOM 861 CA PRO A 54 5.180 1.370 1.506 1.00 0.11 C ATOM 862 C PRO A 54 4.196 2.180 2.337 1.00 0.10 C ATOM 863 O PRO A 54 3.431 2.977 1.797 1.00 0.10 O ATOM 864 CB PRO A 54 6.098 2.312 0.725 1.00 0.11 C ATOM 865 CG PRO A 54 6.288 1.651 -0.592 1.00 0.12 C ATOM 866 CD PRO A 54 4.988 0.962 -0.883 1.00 0.12 C ATOM 0 HA PRO A 54 5.708 0.722 2.205 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.648 3.298 0.611 1.00 0.11 H new ATOM 0 HB3 PRO A 54 7.049 2.453 1.238 1.00 0.11 H new ATOM 0 HG2 PRO A 54 6.528 2.380 -1.366 1.00 0.12 H new ATOM 0 HG3 PRO A 54 7.112 0.938 -0.559 1.00 0.12 H new ATOM 0 HD2 PRO A 54 4.294 1.615 -1.413 1.00 0.12 H new ATOM 0 HD3 PRO A 54 5.129 0.077 -1.503 1.00 0.12 H new ATOM 874 N ALA A 55 4.216 1.974 3.643 1.00 0.11 N ATOM 875 CA ALA A 55 3.332 2.701 4.543 1.00 0.11 C ATOM 876 C ALA A 55 3.619 4.194 4.449 1.00 0.12 C ATOM 877 O ALA A 55 2.739 5.024 4.642 1.00 0.16 O ATOM 878 CB ALA A 55 3.527 2.222 5.966 1.00 0.12 C ATOM 0 H ALA A 55 4.835 1.309 4.106 1.00 0.11 H new ATOM 0 HA ALA A 55 2.298 2.517 4.252 1.00 0.11 H new ATOM 0 HB1 ALA A 55 2.861 2.773 6.630 1.00 0.12 H new ATOM 0 HB2 ALA A 55 3.300 1.158 6.026 1.00 0.12 H new ATOM 0 HB3 ALA A 55 4.561 2.390 6.268 1.00 0.12 H new ATOM 884 N ALA A 56 4.866 4.518 4.130 1.00 0.12 N ATOM 885 CA ALA A 56 5.304 5.902 3.989 1.00 0.15 C ATOM 886 C ALA A 56 4.749 6.533 2.713 1.00 0.14 C ATOM 887 O ALA A 56 4.893 7.735 2.485 1.00 0.17 O ATOM 888 CB ALA A 56 6.824 5.964 3.988 1.00 0.17 C ATOM 0 H ALA A 56 5.601 3.831 3.962 1.00 0.12 H new ATOM 0 HA ALA A 56 4.919 6.470 4.836 1.00 0.15 H new ATOM 0 HB1 ALA A 56 7.146 7.000 3.882 1.00 0.17 H new ATOM 0 HB2 ALA A 56 7.205 5.559 4.926 1.00 0.17 H new ATOM 0 HB3 ALA A 56 7.212 5.377 3.155 1.00 0.17 H new ATOM 894 N TYR A 57 4.116 5.714 1.887 1.00 0.12 N ATOM 895 CA TYR A 57 3.539 6.186 0.628 1.00 0.12 C ATOM 896 C TYR A 57 2.032 6.285 0.752 1.00 0.12 C ATOM 897 O TYR A 57 1.338 6.644 -0.199 1.00 0.13 O ATOM 898 CB TYR A 57 3.875 5.228 -0.521 1.00 0.11 C ATOM 899 CG TYR A 57 5.262 5.389 -1.096 1.00 0.12 C ATOM 900 CD1 TYR A 57 6.382 5.382 -0.279 1.00 0.13 C ATOM 901 CD2 TYR A 57 5.447 5.540 -2.465 1.00 0.12 C ATOM 902 CE1 TYR A 57 7.645 5.522 -0.802 1.00 0.14 C ATOM 903 CE2 TYR A 57 6.709 5.678 -2.998 1.00 0.14 C ATOM 904 CZ TYR A 57 7.807 5.669 -2.160 1.00 0.14 C ATOM 905 OH TYR A 57 9.071 5.806 -2.680 1.00 0.17 O ATOM 0 H TYR A 57 3.986 4.718 2.062 1.00 0.12 H new ATOM 0 HA TYR A 57 3.963 7.167 0.413 1.00 0.12 H new ATOM 0 HB2 TYR A 57 3.761 4.204 -0.166 1.00 0.11 H new ATOM 0 HB3 TYR A 57 3.147 5.372 -1.320 1.00 0.11 H new ATOM 0 HD1 TYR A 57 6.260 5.264 0.788 1.00 0.13 H new ATOM 0 HD2 TYR A 57 4.589 5.549 -3.120 1.00 0.12 H new ATOM 0 HE1 TYR A 57 8.506 5.517 -0.150 1.00 0.14 H new ATOM 0 HE2 TYR A 57 6.839 5.792 -4.064 1.00 0.14 H new ATOM 0 HH TYR A 57 9.731 5.513 -2.017 1.00 0.17 H new ATOM 915 N VAL A 58 1.534 5.984 1.933 1.00 0.13 N ATOM 916 CA VAL A 58 0.113 5.993 2.174 1.00 0.13 C ATOM 917 C VAL A 58 -0.215 6.695 3.496 1.00 0.16 C ATOM 918 O VAL A 58 0.599 6.715 4.423 1.00 0.19 O ATOM 919 CB VAL A 58 -0.407 4.537 2.153 1.00 0.13 C ATOM 920 CG1 VAL A 58 -1.075 4.146 3.452 1.00 0.16 C ATOM 921 CG2 VAL A 58 -1.337 4.307 0.976 1.00 0.12 C ATOM 0 H VAL A 58 2.099 5.729 2.743 1.00 0.13 H new ATOM 0 HA VAL A 58 -0.389 6.557 1.388 1.00 0.13 H new ATOM 0 HB VAL A 58 0.464 3.892 2.035 1.00 0.13 H new ATOM 0 HG11 VAL A 58 -1.423 3.115 3.386 1.00 0.16 H new ATOM 0 HG12 VAL A 58 -0.361 4.237 4.270 1.00 0.16 H new ATOM 0 HG13 VAL A 58 -1.924 4.804 3.637 1.00 0.16 H new ATOM 0 HG21 VAL A 58 -1.688 3.275 0.986 1.00 0.12 H new ATOM 0 HG22 VAL A 58 -2.190 4.981 1.049 1.00 0.12 H new ATOM 0 HG23 VAL A 58 -0.802 4.499 0.046 1.00 0.12 H new ATOM 931 N LYS A 59 -1.393 7.296 3.570 1.00 0.16 N ATOM 932 CA LYS A 59 -1.812 7.995 4.775 1.00 0.21 C ATOM 933 C LYS A 59 -3.270 7.683 5.100 1.00 0.17 C ATOM 934 O LYS A 59 -4.109 7.584 4.200 1.00 0.16 O ATOM 935 CB LYS A 59 -1.584 9.519 4.608 1.00 0.28 C ATOM 936 CG LYS A 59 -2.766 10.387 5.014 1.00 0.25 C ATOM 937 CD LYS A 59 -3.570 10.833 3.802 1.00 0.43 C ATOM 938 CE LYS A 59 -4.931 11.374 4.198 1.00 0.29 C ATOM 939 NZ LYS A 59 -4.830 12.659 4.937 1.00 0.53 N ATOM 0 H LYS A 59 -2.074 7.314 2.811 1.00 0.16 H new ATOM 0 HA LYS A 59 -1.208 7.649 5.614 1.00 0.21 H new ATOM 0 HB2 LYS A 59 -0.717 9.810 5.201 1.00 0.28 H new ATOM 0 HB3 LYS A 59 -1.341 9.724 3.565 1.00 0.28 H new ATOM 0 HG2 LYS A 59 -3.410 9.831 5.695 1.00 0.25 H new ATOM 0 HG3 LYS A 59 -2.407 11.262 5.557 1.00 0.25 H new ATOM 0 HD2 LYS A 59 -3.017 11.601 3.261 1.00 0.43 H new ATOM 0 HD3 LYS A 59 -3.697 9.992 3.120 1.00 0.43 H new ATOM 0 HE2 LYS A 59 -5.537 11.518 3.304 1.00 0.29 H new ATOM 0 HE3 LYS A 59 -5.446 10.640 4.818 1.00 0.29 H new ATOM 0 HZ1 LYS A 59 -5.783 12.991 5.187 1.00 0.53 H new ATOM 0 HZ2 LYS A 59 -4.274 12.518 5.804 1.00 0.53 H new ATOM 0 HZ3 LYS A 59 -4.362 13.368 4.337 1.00 0.53 H new ATOM 953 N LYS A 60 -3.543 7.498 6.391 1.00 0.18 N ATOM 954 CA LYS A 60 -4.901 7.215 6.877 1.00 0.18 C ATOM 955 C LYS A 60 -5.827 8.354 6.486 1.00 0.20 C ATOM 956 O LYS A 60 -5.522 9.520 6.731 1.00 0.25 O ATOM 957 CB LYS A 60 -4.954 7.067 8.420 1.00 0.20 C ATOM 958 CG LYS A 60 -5.243 5.668 8.965 1.00 0.59 C ATOM 959 CD LYS A 60 -4.169 4.671 8.599 1.00 0.19 C ATOM 960 CE LYS A 60 -4.092 3.546 9.625 1.00 0.35 C ATOM 961 NZ LYS A 60 -5.372 2.788 9.716 1.00 0.84 N ATOM 0 H LYS A 60 -2.838 7.539 7.127 1.00 0.18 H new ATOM 0 HA LYS A 60 -5.212 6.273 6.425 1.00 0.18 H new ATOM 0 HB2 LYS A 60 -3.999 7.400 8.827 1.00 0.20 H new ATOM 0 HB3 LYS A 60 -5.717 7.745 8.801 1.00 0.20 H new ATOM 0 HG2 LYS A 60 -5.335 5.716 10.050 1.00 0.59 H new ATOM 0 HG3 LYS A 60 -6.202 5.322 8.579 1.00 0.59 H new ATOM 0 HD2 LYS A 60 -4.376 4.255 7.613 1.00 0.19 H new ATOM 0 HD3 LYS A 60 -3.205 5.177 8.536 1.00 0.19 H new ATOM 0 HE2 LYS A 60 -3.285 2.864 9.356 1.00 0.35 H new ATOM 0 HE3 LYS A 60 -3.846 3.962 10.602 1.00 0.35 H new ATOM 0 HZ1 LYS A 60 -5.919 3.127 10.533 1.00 0.84 H new ATOM 0 HZ2 LYS A 60 -5.923 2.932 8.846 1.00 0.84 H new ATOM 0 HZ3 LYS A 60 -5.168 1.775 9.833 1.00 0.84 H new ATOM 975 N LEU A 61 -6.953 8.017 5.891 1.00 0.22 N ATOM 976 CA LEU A 61 -7.917 9.032 5.481 1.00 0.27 C ATOM 977 C LEU A 61 -8.748 9.476 6.676 1.00 0.42 C ATOM 978 O LEU A 61 -9.327 10.563 6.687 1.00 0.54 O ATOM 979 CB LEU A 61 -8.820 8.508 4.366 1.00 0.24 C ATOM 980 CG LEU A 61 -8.221 8.570 2.958 1.00 0.21 C ATOM 981 CD1 LEU A 61 -8.952 7.621 2.028 1.00 0.24 C ATOM 982 CD2 LEU A 61 -8.271 9.992 2.411 1.00 0.26 C ATOM 0 H LEU A 61 -7.227 7.058 5.679 1.00 0.22 H new ATOM 0 HA LEU A 61 -7.369 9.891 5.094 1.00 0.27 H new ATOM 0 HB2 LEU A 61 -9.080 7.473 4.587 1.00 0.24 H new ATOM 0 HB3 LEU A 61 -9.749 9.079 4.374 1.00 0.24 H new ATOM 0 HG LEU A 61 -7.177 8.263 3.019 1.00 0.21 H new ATOM 0 HD11 LEU A 61 -8.513 7.678 1.032 1.00 0.24 H new ATOM 0 HD12 LEU A 61 -8.864 6.602 2.405 1.00 0.24 H new ATOM 0 HD13 LEU A 61 -10.005 7.900 1.977 1.00 0.24 H new ATOM 0 HD21 LEU A 61 -7.840 10.012 1.410 1.00 0.26 H new ATOM 0 HD22 LEU A 61 -9.307 10.329 2.367 1.00 0.26 H new ATOM 0 HD23 LEU A 61 -7.702 10.653 3.064 1.00 0.26 H new ATOM 994 N ASP A 62 -8.815 8.612 7.669 1.00 0.47 N ATOM 995 CA ASP A 62 -9.550 8.895 8.890 1.00 0.63 C ATOM 996 C ASP A 62 -8.851 8.257 10.079 1.00 1.06 C ATOM 997 O ASP A 62 -8.298 9.000 10.915 1.00 1.65 O ATOM 998 CB ASP A 62 -10.983 8.379 8.799 1.00 1.20 C ATOM 999 CG ASP A 62 -11.778 8.721 10.039 1.00 1.64 C ATOM 1000 OD1 ASP A 62 -12.015 9.921 10.287 1.00 2.41 O ATOM 1001 OD2 ASP A 62 -12.174 7.787 10.766 1.00 1.72 O ATOM 1002 OXT ASP A 62 -8.832 7.010 10.158 1.00 1.83 O ATOM 0 H ASP A 62 -8.364 7.697 7.655 1.00 0.47 H new ATOM 0 HA ASP A 62 -9.580 9.976 9.023 1.00 0.63 H new ATOM 0 HB2 ASP A 62 -11.470 8.809 7.924 1.00 1.20 H new ATOM 0 HB3 ASP A 62 -10.973 7.298 8.659 1.00 1.20 H new TER 1007 ASP A 62 HETATM 1008 C ACE B 0 5.045 -10.550 4.087 1.00 0.52 C HETATM 1009 O ACE B 0 5.819 -11.006 4.933 1.00 1.02 O HETATM 1010 CH3 ACE B 0 4.498 -11.429 2.996 1.00 0.57 C HETATM 0 H1 ACE B 0 3.410 -11.456 3.061 1.00 0.57 H new HETATM 0 H2 ACE B 0 4.793 -11.031 2.025 1.00 0.57 H new HETATM 0 H3 ACE B 0 4.893 -12.438 3.109 1.00 0.57 H new ATOM 1014 N ALA B 1 4.633 -9.280 4.069 1.00 0.54 N ATOM 1015 CA ALA B 1 5.069 -8.291 5.056 1.00 0.46 C ATOM 1016 C ALA B 1 6.589 -8.166 5.073 1.00 0.42 C ATOM 1017 O ALA B 1 7.258 -8.768 5.910 1.00 0.44 O ATOM 1018 CB ALA B 1 4.539 -8.637 6.443 1.00 0.60 C ATOM 0 H ALA B 1 3.989 -8.909 3.371 1.00 0.54 H new ATOM 0 HA ALA B 1 4.656 -7.325 4.766 1.00 0.46 H new ATOM 0 HB1 ALA B 1 4.876 -7.887 7.159 1.00 0.60 H new ATOM 0 HB2 ALA B 1 3.449 -8.654 6.422 1.00 0.60 H new ATOM 0 HB3 ALA B 1 4.912 -9.617 6.741 1.00 0.60 H new ATOM 1024 N PRO B 2 7.150 -7.392 4.132 1.00 0.45 N ATOM 1025 CA PRO B 2 8.598 -7.180 4.031 1.00 0.49 C ATOM 1026 C PRO B 2 9.221 -6.739 5.352 1.00 0.52 C ATOM 1027 O PRO B 2 8.691 -5.864 6.043 1.00 0.56 O ATOM 1028 CB PRO B 2 8.717 -6.073 2.986 1.00 0.54 C ATOM 1029 CG PRO B 2 7.500 -6.223 2.144 1.00 0.54 C ATOM 1030 CD PRO B 2 6.413 -6.664 3.082 1.00 0.50 C ATOM 0 HA PRO B 2 9.126 -8.096 3.767 1.00 0.49 H new ATOM 0 HB2 PRO B 2 8.758 -5.089 3.453 1.00 0.54 H new ATOM 0 HB3 PRO B 2 9.625 -6.182 2.394 1.00 0.54 H new ATOM 0 HG2 PRO B 2 7.241 -5.282 1.658 1.00 0.54 H new ATOM 0 HG3 PRO B 2 7.658 -6.957 1.354 1.00 0.54 H new ATOM 0 HD2 PRO B 2 5.864 -5.815 3.490 1.00 0.50 H new ATOM 0 HD3 PRO B 2 5.685 -7.304 2.583 1.00 0.50 H new ATOM 1038 N SER B 3 10.347 -7.349 5.696 1.00 0.58 N ATOM 1039 CA SER B 3 11.046 -7.041 6.938 1.00 0.65 C ATOM 1040 C SER B 3 12.174 -6.043 6.696 1.00 0.60 C ATOM 1041 O SER B 3 13.084 -5.901 7.515 1.00 0.80 O ATOM 1042 CB SER B 3 11.608 -8.328 7.547 1.00 0.81 C ATOM 1043 OG SER B 3 10.608 -9.330 7.628 1.00 0.95 O ATOM 0 H SER B 3 10.799 -8.065 5.128 1.00 0.58 H new ATOM 0 HA SER B 3 10.336 -6.591 7.632 1.00 0.65 H new ATOM 0 HB2 SER B 3 12.440 -8.688 6.942 1.00 0.81 H new ATOM 0 HB3 SER B 3 12.003 -8.122 8.542 1.00 0.81 H new ATOM 0 HG SER B 3 10.991 -10.143 8.018 1.00 0.95 H new ATOM 1049 N TYR B 4 12.104 -5.340 5.577 1.00 0.49 N ATOM 1050 CA TYR B 4 13.117 -4.365 5.226 1.00 0.47 C ATOM 1051 C TYR B 4 12.472 -3.008 5.022 1.00 0.40 C ATOM 1052 O TYR B 4 11.260 -2.914 4.830 1.00 0.41 O ATOM 1053 CB TYR B 4 13.874 -4.792 3.964 1.00 0.51 C ATOM 1054 CG TYR B 4 12.996 -5.063 2.757 1.00 0.50 C ATOM 1055 CD1 TYR B 4 12.486 -6.332 2.518 1.00 0.59 C ATOM 1056 CD2 TYR B 4 12.685 -4.054 1.852 1.00 0.48 C ATOM 1057 CE1 TYR B 4 11.694 -6.590 1.418 1.00 0.63 C ATOM 1058 CE2 TYR B 4 11.892 -4.304 0.747 1.00 0.52 C ATOM 1059 CZ TYR B 4 11.398 -5.573 0.536 1.00 0.59 C ATOM 1060 OH TYR B 4 10.603 -5.828 -0.562 1.00 0.67 O ATOM 0 H TYR B 4 11.351 -5.429 4.895 1.00 0.49 H new ATOM 0 HA TYR B 4 13.836 -4.301 6.043 1.00 0.47 H new ATOM 0 HB2 TYR B 4 14.591 -4.013 3.706 1.00 0.51 H new ATOM 0 HB3 TYR B 4 14.447 -5.692 4.188 1.00 0.51 H new ATOM 0 HD1 TYR B 4 12.714 -7.133 3.206 1.00 0.59 H new ATOM 0 HD2 TYR B 4 13.069 -3.058 2.015 1.00 0.48 H new ATOM 0 HE1 TYR B 4 11.308 -7.584 1.249 1.00 0.63 H new ATOM 0 HE2 TYR B 4 11.661 -3.509 0.053 1.00 0.52 H new ATOM 0 HH TYR B 4 9.660 -5.807 -0.295 1.00 0.67 H new ATOM 1070 N SER B 5 13.280 -1.969 5.061 1.00 0.45 N ATOM 1071 CA SER B 5 12.789 -0.616 4.886 1.00 0.46 C ATOM 1072 C SER B 5 12.368 -0.370 3.438 1.00 0.33 C ATOM 1073 O SER B 5 12.965 -0.913 2.505 1.00 0.41 O ATOM 1074 CB SER B 5 13.874 0.370 5.293 1.00 0.67 C ATOM 1075 OG SER B 5 14.441 0.017 6.547 1.00 0.90 O ATOM 0 H SER B 5 14.286 -2.036 5.213 1.00 0.45 H new ATOM 0 HA SER B 5 11.912 -0.476 5.518 1.00 0.46 H new ATOM 0 HB2 SER B 5 14.653 0.393 4.531 1.00 0.67 H new ATOM 0 HB3 SER B 5 13.454 1.374 5.350 1.00 0.67 H new ATOM 0 HG SER B 5 15.137 0.665 6.785 1.00 0.90 H new ATOM 1081 N PRO B 6 11.328 0.445 3.234 1.00 0.27 N ATOM 1082 CA PRO B 6 10.828 0.765 1.901 1.00 0.25 C ATOM 1083 C PRO B 6 11.639 1.874 1.239 1.00 0.23 C ATOM 1084 O PRO B 6 12.388 2.586 1.911 1.00 0.29 O ATOM 1085 CB PRO B 6 9.401 1.228 2.184 1.00 0.38 C ATOM 1086 CG PRO B 6 9.465 1.847 3.538 1.00 0.50 C ATOM 1087 CD PRO B 6 10.553 1.122 4.291 1.00 0.44 C ATOM 0 HA PRO B 6 10.891 -0.077 1.211 1.00 0.25 H new ATOM 0 HB2 PRO B 6 9.062 1.945 1.436 1.00 0.38 H new ATOM 0 HB3 PRO B 6 8.702 0.392 2.164 1.00 0.38 H new ATOM 0 HG2 PRO B 6 9.686 2.912 3.467 1.00 0.50 H new ATOM 0 HG3 PRO B 6 8.509 1.753 4.053 1.00 0.50 H new ATOM 0 HD2 PRO B 6 11.174 1.814 4.860 1.00 0.44 H new ATOM 0 HD3 PRO B 6 10.138 0.407 5.002 1.00 0.44 H new ATOM 1095 N PRO B 7 11.525 2.018 -0.090 1.00 0.31 N ATOM 1096 CA PRO B 7 12.245 3.055 -0.833 1.00 0.38 C ATOM 1097 C PRO B 7 11.803 4.459 -0.419 1.00 0.30 C ATOM 1098 O PRO B 7 10.610 4.708 -0.227 1.00 0.32 O ATOM 1099 CB PRO B 7 11.874 2.781 -2.295 1.00 0.54 C ATOM 1100 CG PRO B 7 10.614 1.990 -2.232 1.00 0.61 C ATOM 1101 CD PRO B 7 10.704 1.176 -0.973 1.00 0.47 C ATOM 0 HA PRO B 7 13.319 3.022 -0.649 1.00 0.38 H new ATOM 0 HB2 PRO B 7 11.729 3.710 -2.846 1.00 0.54 H new ATOM 0 HB3 PRO B 7 12.662 2.227 -2.805 1.00 0.54 H new ATOM 0 HG2 PRO B 7 9.742 2.644 -2.213 1.00 0.61 H new ATOM 0 HG3 PRO B 7 10.512 1.347 -3.107 1.00 0.61 H new ATOM 0 HD2 PRO B 7 9.720 0.984 -0.546 1.00 0.47 H new ATOM 0 HD3 PRO B 7 11.169 0.206 -1.152 1.00 0.47 H new ATOM 1109 N PRO B 8 12.759 5.389 -0.271 1.00 0.36 N ATOM 1110 CA PRO B 8 12.476 6.776 0.125 1.00 0.40 C ATOM 1111 C PRO B 8 11.458 7.445 -0.796 1.00 0.37 C ATOM 1112 O PRO B 8 11.512 7.278 -2.015 1.00 0.43 O ATOM 1113 CB PRO B 8 13.840 7.475 0.019 1.00 0.56 C ATOM 1114 CG PRO B 8 14.703 6.547 -0.772 1.00 0.67 C ATOM 1115 CD PRO B 8 14.195 5.168 -0.483 1.00 0.53 C ATOM 0 HA PRO B 8 12.038 6.829 1.122 1.00 0.40 H new ATOM 0 HB2 PRO B 8 13.748 8.442 -0.475 1.00 0.56 H new ATOM 0 HB3 PRO B 8 14.264 7.660 1.006 1.00 0.56 H new ATOM 0 HG2 PRO B 8 14.643 6.770 -1.837 1.00 0.67 H new ATOM 0 HG3 PRO B 8 15.750 6.646 -0.484 1.00 0.67 H new ATOM 0 HD2 PRO B 8 14.381 4.486 -1.313 1.00 0.53 H new ATOM 0 HD3 PRO B 8 14.672 4.737 0.397 1.00 0.53 H new ATOM 1123 N PRO B 9 10.513 8.202 -0.220 1.00 0.45 N ATOM 1124 CA PRO B 9 9.468 8.894 -0.982 1.00 0.57 C ATOM 1125 C PRO B 9 10.040 9.859 -2.016 1.00 0.65 C ATOM 1126 O PRO B 9 10.940 10.642 -1.709 1.00 0.72 O ATOM 1127 CB PRO B 9 8.691 9.668 0.086 1.00 0.74 C ATOM 1128 CG PRO B 9 8.987 8.963 1.363 1.00 0.76 C ATOM 1129 CD PRO B 9 10.387 8.443 1.225 1.00 0.57 C ATOM 0 HA PRO B 9 8.857 8.192 -1.550 1.00 0.57 H new ATOM 0 HB2 PRO B 9 9.008 10.710 0.128 1.00 0.74 H new ATOM 0 HB3 PRO B 9 7.622 9.668 -0.126 1.00 0.74 H new ATOM 0 HG2 PRO B 9 8.903 9.641 2.213 1.00 0.76 H new ATOM 0 HG3 PRO B 9 8.282 8.149 1.533 1.00 0.76 H new ATOM 0 HD2 PRO B 9 11.122 9.166 1.579 1.00 0.57 H new ATOM 0 HD3 PRO B 9 10.536 7.529 1.800 1.00 0.57 H new ATOM 1137 N PRO B 10 9.542 9.799 -3.260 1.00 0.79 N ATOM 1138 CA PRO B 10 9.998 10.679 -4.333 1.00 0.99 C ATOM 1139 C PRO B 10 9.509 12.111 -4.133 1.00 1.14 C ATOM 1140 O PRO B 10 8.398 12.439 -4.594 1.00 1.49 O ATOM 1141 CB PRO B 10 9.384 10.062 -5.592 1.00 1.20 C ATOM 1142 CG PRO B 10 8.180 9.329 -5.111 1.00 1.21 C ATOM 1143 CD PRO B 10 8.502 8.859 -3.717 1.00 0.89 C ATOM 1144 OXT PRO B 10 10.234 12.902 -3.500 1.00 1.75 O ATOM 0 HA PRO B 10 11.085 10.750 -4.378 1.00 0.99 H new ATOM 0 HB2 PRO B 10 9.115 10.830 -6.318 1.00 1.20 H new ATOM 0 HB3 PRO B 10 10.086 9.389 -6.085 1.00 1.20 H new ATOM 0 HG2 PRO B 10 7.304 9.978 -5.110 1.00 1.21 H new ATOM 0 HG3 PRO B 10 7.952 8.486 -5.763 1.00 1.21 H new ATOM 0 HD2 PRO B 10 7.624 8.889 -3.072 1.00 0.89 H new ATOM 0 HD3 PRO B 10 8.863 7.831 -3.715 1.00 0.89 H new TER 1152 PRO B 10