USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 510 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 37 SER OG : rot 163:sc= -0.0737! USER MOD Set 1.2: A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -132:sc= -0.129 (180deg=-0.85) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -166:sc= -0.0139 (180deg=-0.271) USER MOD Single : A 8 ASN : amide:sc= -0.162 X(o=-0.16,f=-0.065) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 11 HIS : no HD1:sc= -0.089 X(o=-0.089,f=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -3.42! C(o=-3.4!,f=-5.4!) USER MOD Single : A 33 LYS NZ :NH3+ 170:sc= -7.28! (180deg=-7.45!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= -3.02! C(o=-3!,f=-6!) USER MOD Single : A 45 ASN : amide:sc= -0.32 K(o=-0.32,f=-1.8!) USER MOD Single : A 46 ASN : amide:sc= -7.88! C(o=-7.9!,f=-8.3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.047 USER MOD Single : A 54 LYS NZ :NH3+ -131:sc= -1.92 (180deg=-4.67!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 31.674 5.773 15.754 1.00 21.30 N ATOM 2 CA MET A 1 31.445 5.637 14.289 1.00 21.02 C ATOM 3 C MET A 1 31.723 6.984 13.613 1.00 20.37 C ATOM 4 O MET A 1 32.757 7.183 13.007 1.00 20.39 O ATOM 5 CB MET A 1 29.992 5.216 14.040 1.00 21.44 C ATOM 6 CG MET A 1 29.810 4.834 12.570 1.00 21.88 C ATOM 7 SD MET A 1 28.098 4.316 12.280 1.00 22.37 S ATOM 8 CE MET A 1 28.153 2.750 13.191 1.00 22.77 C ATOM 0 H1 MET A 1 31.487 4.862 16.221 1.00 21.30 H new ATOM 0 H2 MET A 1 32.660 6.055 15.927 1.00 21.30 H new ATOM 0 H3 MET A 1 31.035 6.497 16.140 1.00 21.30 H new ATOM 0 HA MET A 1 32.111 4.880 13.875 1.00 21.02 H new ATOM 0 HB2 MET A 1 29.733 4.372 14.680 1.00 21.44 H new ATOM 0 HB3 MET A 1 29.317 6.032 14.300 1.00 21.44 H new ATOM 0 HG2 MET A 1 30.057 5.682 11.931 1.00 21.88 H new ATOM 0 HG3 MET A 1 30.494 4.027 12.307 1.00 21.88 H new ATOM 0 HE1 MET A 1 27.723 1.958 12.579 1.00 22.77 H new ATOM 0 HE2 MET A 1 29.188 2.504 13.429 1.00 22.77 H new ATOM 0 HE3 MET A 1 27.582 2.846 14.114 1.00 22.77 H new ATOM 20 N LYS A 2 30.808 7.914 13.724 1.00 19.90 N ATOM 21 CA LYS A 2 31.003 9.266 13.104 1.00 19.38 C ATOM 22 C LYS A 2 30.527 10.342 14.083 1.00 18.83 C ATOM 23 O LYS A 2 29.844 11.275 13.709 1.00 18.89 O ATOM 24 CB LYS A 2 30.189 9.365 11.806 1.00 19.49 C ATOM 25 CG LYS A 2 30.802 8.476 10.711 1.00 19.58 C ATOM 26 CD LYS A 2 32.001 9.173 10.054 1.00 19.81 C ATOM 27 CE LYS A 2 32.430 8.373 8.824 1.00 19.99 C ATOM 28 NZ LYS A 2 32.909 7.029 9.253 1.00 20.19 N ATOM 0 H LYS A 2 29.925 7.796 14.222 1.00 19.90 H new ATOM 0 HA LYS A 2 32.059 9.412 12.878 1.00 19.38 H new ATOM 0 HB2 LYS A 2 29.159 9.062 11.993 1.00 19.49 H new ATOM 0 HB3 LYS A 2 30.160 10.401 11.467 1.00 19.49 H new ATOM 0 HG2 LYS A 2 31.119 7.526 11.142 1.00 19.58 H new ATOM 0 HG3 LYS A 2 30.049 8.249 9.956 1.00 19.58 H new ATOM 0 HD2 LYS A 2 31.734 10.190 9.767 1.00 19.81 H new ATOM 0 HD3 LYS A 2 32.827 9.248 10.761 1.00 19.81 H new ATOM 0 HE2 LYS A 2 31.593 8.270 8.133 1.00 19.99 H new ATOM 0 HE3 LYS A 2 33.221 8.900 8.291 1.00 19.99 H new ATOM 0 HZ1 LYS A 2 33.417 6.574 8.467 1.00 20.19 H new ATOM 0 HZ2 LYS A 2 33.550 7.132 10.066 1.00 20.19 H new ATOM 0 HZ3 LYS A 2 32.095 6.441 9.526 1.00 20.19 H new ATOM 42 N ALA A 3 30.880 10.221 15.333 1.00 18.43 N ATOM 43 CA ALA A 3 30.445 11.238 16.336 1.00 18.03 C ATOM 44 C ALA A 3 31.025 12.606 15.966 1.00 17.59 C ATOM 45 O ALA A 3 32.157 12.714 15.535 1.00 17.73 O ATOM 46 CB ALA A 3 30.945 10.833 17.724 1.00 18.23 C ATOM 0 H ALA A 3 31.451 9.462 15.705 1.00 18.43 H new ATOM 0 HA ALA A 3 29.357 11.295 16.343 1.00 18.03 H new ATOM 0 HB1 ALA A 3 30.627 11.575 18.456 1.00 18.23 H new ATOM 0 HB2 ALA A 3 30.531 9.861 17.990 1.00 18.23 H new ATOM 0 HB3 ALA A 3 32.033 10.774 17.716 1.00 18.23 H new ATOM 52 N ILE A 4 30.257 13.656 16.135 1.00 17.22 N ATOM 53 CA ILE A 4 30.752 15.030 15.801 1.00 16.95 C ATOM 54 C ILE A 4 30.330 16.008 16.907 1.00 16.44 C ATOM 55 O ILE A 4 30.361 15.681 18.076 1.00 16.48 O ATOM 56 CB ILE A 4 30.174 15.472 14.449 1.00 17.23 C ATOM 57 CG1 ILE A 4 28.644 15.387 14.479 1.00 17.55 C ATOM 58 CG2 ILE A 4 30.711 14.563 13.343 1.00 17.35 C ATOM 59 CD1 ILE A 4 28.072 16.052 13.225 1.00 17.72 C ATOM 0 H ILE A 4 29.302 13.620 16.492 1.00 17.22 H new ATOM 0 HA ILE A 4 31.840 15.022 15.732 1.00 16.95 H new ATOM 0 HB ILE A 4 30.471 16.503 14.255 1.00 17.23 H new ATOM 0 HG12 ILE A 4 28.328 14.345 14.528 1.00 17.55 H new ATOM 0 HG13 ILE A 4 28.259 15.879 15.372 1.00 17.55 H new ATOM 0 HG21 ILE A 4 30.301 14.877 12.383 1.00 17.35 H new ATOM 0 HG22 ILE A 4 31.798 14.631 13.312 1.00 17.35 H new ATOM 0 HG23 ILE A 4 30.417 13.533 13.544 1.00 17.35 H new ATOM 0 HD11 ILE A 4 26.984 15.992 13.245 1.00 17.72 H new ATOM 0 HD12 ILE A 4 28.377 17.098 13.196 1.00 17.72 H new ATOM 0 HD13 ILE A 4 28.447 15.540 12.339 1.00 17.72 H new ATOM 71 N PHE A 5 29.949 17.207 16.552 1.00 16.11 N ATOM 72 CA PHE A 5 29.542 18.197 17.590 1.00 15.78 C ATOM 73 C PHE A 5 28.350 17.644 18.376 1.00 15.39 C ATOM 74 O PHE A 5 28.214 17.879 19.561 1.00 15.53 O ATOM 75 CB PHE A 5 29.154 19.521 16.919 1.00 15.91 C ATOM 76 CG PHE A 5 29.181 20.632 17.945 1.00 16.27 C ATOM 77 CD1 PHE A 5 28.086 20.836 18.795 1.00 16.49 C ATOM 78 CD2 PHE A 5 30.307 21.457 18.046 1.00 16.55 C ATOM 79 CE1 PHE A 5 28.119 21.863 19.745 1.00 16.98 C ATOM 80 CE2 PHE A 5 30.340 22.484 18.997 1.00 17.03 C ATOM 81 CZ PHE A 5 29.245 22.687 19.846 1.00 17.24 C ATOM 0 H PHE A 5 29.902 17.542 15.590 1.00 16.11 H new ATOM 0 HA PHE A 5 30.374 18.375 18.271 1.00 15.78 H new ATOM 0 HB2 PHE A 5 29.845 19.745 16.106 1.00 15.91 H new ATOM 0 HB3 PHE A 5 28.160 19.441 16.480 1.00 15.91 H new ATOM 0 HD1 PHE A 5 27.216 20.200 18.717 1.00 16.49 H new ATOM 0 HD2 PHE A 5 31.151 21.301 17.390 1.00 16.55 H new ATOM 0 HE1 PHE A 5 27.275 22.020 20.400 1.00 16.98 H new ATOM 0 HE2 PHE A 5 31.210 23.119 19.076 1.00 17.03 H new ATOM 0 HZ PHE A 5 29.270 23.480 20.579 1.00 17.24 H new ATOM 91 N VAL A 6 27.488 16.908 17.721 1.00 15.04 N ATOM 92 CA VAL A 6 26.295 16.322 18.410 1.00 14.79 C ATOM 93 C VAL A 6 26.231 14.824 18.102 1.00 14.55 C ATOM 94 O VAL A 6 26.809 14.354 17.142 1.00 14.58 O ATOM 95 CB VAL A 6 25.026 16.998 17.875 1.00 14.86 C ATOM 96 CG1 VAL A 6 25.083 18.503 18.146 1.00 15.09 C ATOM 97 CG2 VAL A 6 24.925 16.760 16.364 1.00 15.03 C ATOM 0 H VAL A 6 27.560 16.685 16.728 1.00 15.04 H new ATOM 0 HA VAL A 6 26.372 16.478 19.486 1.00 14.79 H new ATOM 0 HB VAL A 6 24.155 16.575 18.376 1.00 14.86 H new ATOM 0 HG11 VAL A 6 24.179 18.976 17.763 1.00 15.09 H new ATOM 0 HG12 VAL A 6 25.157 18.677 19.219 1.00 15.09 H new ATOM 0 HG13 VAL A 6 25.954 18.930 17.648 1.00 15.09 H new ATOM 0 HG21 VAL A 6 24.024 17.239 15.980 1.00 15.03 H new ATOM 0 HG22 VAL A 6 25.800 17.183 15.870 1.00 15.03 H new ATOM 0 HG23 VAL A 6 24.879 15.689 16.167 1.00 15.03 H new ATOM 107 N LEU A 7 25.533 14.069 18.905 1.00 14.47 N ATOM 108 CA LEU A 7 25.438 12.603 18.651 1.00 14.40 C ATOM 109 C LEU A 7 24.528 12.342 17.450 1.00 13.90 C ATOM 110 O LEU A 7 23.487 12.951 17.303 1.00 13.91 O ATOM 111 CB LEU A 7 24.904 11.883 19.908 1.00 14.97 C ATOM 112 CG LEU A 7 23.398 12.136 20.109 1.00 15.35 C ATOM 113 CD1 LEU A 7 22.933 11.407 21.374 1.00 15.68 C ATOM 114 CD2 LEU A 7 23.138 13.637 20.275 1.00 15.83 C ATOM 0 H LEU A 7 25.025 14.402 19.724 1.00 14.47 H new ATOM 0 HA LEU A 7 26.430 12.211 18.426 1.00 14.40 H new ATOM 0 HB2 LEU A 7 25.085 10.812 19.819 1.00 14.97 H new ATOM 0 HB3 LEU A 7 25.452 12.227 20.785 1.00 14.97 H new ATOM 0 HG LEU A 7 22.852 11.769 19.240 1.00 15.35 H new ATOM 0 HD11 LEU A 7 21.867 11.581 21.523 1.00 15.68 H new ATOM 0 HD12 LEU A 7 23.114 10.338 21.265 1.00 15.68 H new ATOM 0 HD13 LEU A 7 23.486 11.783 22.235 1.00 15.68 H new ATOM 0 HD21 LEU A 7 22.071 13.808 20.417 1.00 15.83 H new ATOM 0 HD22 LEU A 7 23.683 14.007 21.143 1.00 15.83 H new ATOM 0 HD23 LEU A 7 23.475 14.165 19.383 1.00 15.83 H new ATOM 126 N ASN A 8 24.909 11.438 16.588 1.00 13.63 N ATOM 127 CA ASN A 8 24.060 11.138 15.401 1.00 13.29 C ATOM 128 C ASN A 8 22.922 10.208 15.822 1.00 12.82 C ATOM 129 O ASN A 8 23.127 9.245 16.534 1.00 12.84 O ATOM 130 CB ASN A 8 24.905 10.448 14.328 1.00 13.45 C ATOM 131 CG ASN A 8 25.975 11.412 13.813 1.00 13.72 C ATOM 132 OD1 ASN A 8 27.146 11.090 13.810 1.00 13.79 O ATOM 133 ND2 ASN A 8 25.621 12.587 13.370 1.00 14.06 N ATOM 0 H ASN A 8 25.770 10.895 16.655 1.00 13.63 H new ATOM 0 HA ASN A 8 23.652 12.066 15.000 1.00 13.29 H new ATOM 0 HB2 ASN A 8 25.375 9.555 14.740 1.00 13.45 H new ATOM 0 HB3 ASN A 8 24.269 10.122 13.505 1.00 13.45 H new ATOM 0 HD21 ASN A 8 26.328 13.235 13.021 1.00 14.06 H new ATOM 0 HD22 ASN A 8 24.638 12.858 13.372 1.00 14.06 H new ATOM 140 N ALA A 9 21.723 10.483 15.388 1.00 12.57 N ATOM 141 CA ALA A 9 20.580 9.607 15.766 1.00 12.28 C ATOM 142 C ALA A 9 19.393 9.890 14.846 1.00 11.84 C ATOM 143 O ALA A 9 18.278 9.490 15.115 1.00 12.04 O ATOM 144 CB ALA A 9 20.179 9.888 17.216 1.00 12.50 C ATOM 0 H ALA A 9 21.486 11.274 14.790 1.00 12.57 H new ATOM 0 HA ALA A 9 20.876 8.563 15.666 1.00 12.28 H new ATOM 0 HB1 ALA A 9 19.342 9.247 17.493 1.00 12.50 H new ATOM 0 HB2 ALA A 9 21.025 9.685 17.873 1.00 12.50 H new ATOM 0 HB3 ALA A 9 19.884 10.933 17.316 1.00 12.50 H new ATOM 150 N GLN A 10 19.622 10.578 13.763 1.00 11.42 N ATOM 151 CA GLN A 10 18.504 10.886 12.832 1.00 11.16 C ATOM 152 C GLN A 10 17.903 9.578 12.312 1.00 10.55 C ATOM 153 O GLN A 10 18.608 8.632 12.020 1.00 10.61 O ATOM 154 CB GLN A 10 19.035 11.720 11.661 1.00 11.48 C ATOM 155 CG GLN A 10 17.886 12.071 10.712 1.00 11.97 C ATOM 156 CD GLN A 10 18.417 12.923 9.559 1.00 12.47 C ATOM 157 OE1 GLN A 10 19.608 12.973 9.324 1.00 12.70 O ATOM 158 NE2 GLN A 10 17.578 13.601 8.824 1.00 12.83 N ATOM 0 H GLN A 10 20.534 10.939 13.483 1.00 11.42 H new ATOM 0 HA GLN A 10 17.733 11.452 13.354 1.00 11.16 H new ATOM 0 HB2 GLN A 10 19.502 12.631 12.034 1.00 11.48 H new ATOM 0 HB3 GLN A 10 19.804 11.164 11.125 1.00 11.48 H new ATOM 0 HG2 GLN A 10 17.429 11.160 10.325 1.00 11.97 H new ATOM 0 HG3 GLN A 10 17.109 12.613 11.250 1.00 11.97 H new ATOM 0 HE21 GLN A 10 16.578 13.559 9.021 1.00 12.83 H new ATOM 0 HE22 GLN A 10 17.922 14.173 8.053 1.00 12.83 H new ATOM 167 N HIS A 11 16.601 9.515 12.196 1.00 10.17 N ATOM 168 CA HIS A 11 15.947 8.270 11.697 1.00 9.77 C ATOM 169 C HIS A 11 15.886 8.306 10.168 1.00 9.16 C ATOM 170 O HIS A 11 15.154 9.080 9.587 1.00 9.25 O ATOM 171 CB HIS A 11 14.527 8.181 12.259 1.00 10.00 C ATOM 172 CG HIS A 11 13.837 6.961 11.709 1.00 10.27 C ATOM 173 ND1 HIS A 11 12.468 6.921 11.493 1.00 10.64 N ATOM 174 CD2 HIS A 11 14.312 5.731 11.326 1.00 10.49 C ATOM 175 CE1 HIS A 11 12.170 5.705 11.000 1.00 11.05 C ATOM 176 NE2 HIS A 11 13.258 4.939 10.878 1.00 10.99 N ATOM 0 H HIS A 11 15.961 10.275 12.426 1.00 10.17 H new ATOM 0 HA HIS A 11 16.522 7.402 12.020 1.00 9.77 H new ATOM 0 HB2 HIS A 11 14.559 8.132 13.347 1.00 10.00 H new ATOM 0 HB3 HIS A 11 13.965 9.077 11.996 1.00 10.00 H new ATOM 0 HD2 HIS A 11 15.347 5.424 11.366 1.00 10.49 H new ATOM 0 HE1 HIS A 11 11.173 5.387 10.735 1.00 11.05 H new ATOM 0 HE2 HIS A 11 13.306 3.981 10.531 1.00 10.99 H new ATOM 184 N ASP A 12 16.655 7.470 9.516 1.00 8.78 N ATOM 185 CA ASP A 12 16.653 7.443 8.019 1.00 8.41 C ATOM 186 C ASP A 12 16.714 5.993 7.535 1.00 7.70 C ATOM 187 O ASP A 12 17.271 5.134 8.188 1.00 7.84 O ATOM 188 CB ASP A 12 17.871 8.206 7.494 1.00 8.97 C ATOM 189 CG ASP A 12 17.695 9.702 7.762 1.00 9.57 C ATOM 190 OD1 ASP A 12 16.566 10.118 7.965 1.00 10.08 O ATOM 191 OD2 ASP A 12 18.691 10.405 7.757 1.00 9.72 O ATOM 0 H ASP A 12 17.287 6.802 9.957 1.00 8.78 H new ATOM 0 HA ASP A 12 15.742 7.912 7.648 1.00 8.41 H new ATOM 0 HB2 ASP A 12 18.777 7.843 7.980 1.00 8.97 H new ATOM 0 HB3 ASP A 12 17.990 8.029 6.425 1.00 8.97 H new ATOM 196 N GLU A 13 16.143 5.715 6.392 1.00 7.20 N ATOM 197 CA GLU A 13 16.168 4.321 5.860 1.00 6.75 C ATOM 198 C GLU A 13 16.048 4.358 4.334 1.00 5.96 C ATOM 199 O GLU A 13 15.587 5.325 3.763 1.00 6.13 O ATOM 200 CB GLU A 13 14.993 3.535 6.453 1.00 7.22 C ATOM 201 CG GLU A 13 13.678 4.248 6.126 1.00 7.84 C ATOM 202 CD GLU A 13 12.507 3.461 6.722 1.00 8.59 C ATOM 203 OE1 GLU A 13 12.730 2.342 7.153 1.00 8.85 O ATOM 204 OE2 GLU A 13 11.409 3.994 6.737 1.00 9.12 O ATOM 0 H GLU A 13 15.660 6.394 5.804 1.00 7.20 H new ATOM 0 HA GLU A 13 17.105 3.837 6.135 1.00 6.75 H new ATOM 0 HB2 GLU A 13 14.979 2.523 6.049 1.00 7.22 H new ATOM 0 HB3 GLU A 13 15.111 3.446 7.533 1.00 7.22 H new ATOM 0 HG2 GLU A 13 13.691 5.261 6.529 1.00 7.84 H new ATOM 0 HG3 GLU A 13 13.559 4.336 5.046 1.00 7.84 H new ATOM 211 N ALA A 14 16.453 3.308 3.668 1.00 5.44 N ATOM 212 CA ALA A 14 16.357 3.278 2.177 1.00 4.96 C ATOM 213 C ALA A 14 15.020 2.653 1.772 1.00 4.30 C ATOM 214 O ALA A 14 14.867 1.448 1.766 1.00 4.43 O ATOM 215 CB ALA A 14 17.501 2.437 1.608 1.00 5.39 C ATOM 0 H ALA A 14 16.847 2.468 4.093 1.00 5.44 H new ATOM 0 HA ALA A 14 16.424 4.293 1.786 1.00 4.96 H new ATOM 0 HB1 ALA A 14 17.431 2.415 0.520 1.00 5.39 H new ATOM 0 HB2 ALA A 14 18.455 2.875 1.901 1.00 5.39 H new ATOM 0 HB3 ALA A 14 17.434 1.421 1.996 1.00 5.39 H new ATOM 221 N VAL A 15 14.050 3.462 1.436 1.00 4.01 N ATOM 222 CA VAL A 15 12.716 2.917 1.033 1.00 3.71 C ATOM 223 C VAL A 15 12.098 3.822 -0.038 1.00 3.13 C ATOM 224 O VAL A 15 12.229 5.028 0.007 1.00 3.40 O ATOM 225 CB VAL A 15 11.795 2.870 2.255 1.00 4.37 C ATOM 226 CG1 VAL A 15 11.628 4.279 2.828 1.00 5.04 C ATOM 227 CG2 VAL A 15 10.424 2.328 1.842 1.00 4.89 C ATOM 0 H VAL A 15 14.122 4.479 1.423 1.00 4.01 H new ATOM 0 HA VAL A 15 12.839 1.911 0.632 1.00 3.71 H new ATOM 0 HB VAL A 15 12.234 2.219 3.011 1.00 4.37 H new ATOM 0 HG11 VAL A 15 10.972 4.243 3.698 1.00 5.04 H new ATOM 0 HG12 VAL A 15 12.602 4.669 3.124 1.00 5.04 H new ATOM 0 HG13 VAL A 15 11.191 4.930 2.071 1.00 5.04 H new ATOM 0 HG21 VAL A 15 9.769 2.295 2.712 1.00 4.89 H new ATOM 0 HG22 VAL A 15 9.988 2.979 1.084 1.00 4.89 H new ATOM 0 HG23 VAL A 15 10.538 1.323 1.435 1.00 4.89 H new ATOM 237 N ASP A 16 11.420 3.252 -0.998 1.00 2.67 N ATOM 238 CA ASP A 16 10.793 4.090 -2.062 1.00 2.25 C ATOM 239 C ASP A 16 9.437 4.593 -1.568 1.00 2.00 C ATOM 240 O ASP A 16 8.497 3.837 -1.423 1.00 2.47 O ATOM 241 CB ASP A 16 10.600 3.255 -3.330 1.00 2.31 C ATOM 242 CG ASP A 16 10.110 4.161 -4.459 1.00 2.96 C ATOM 243 OD1 ASP A 16 9.626 5.240 -4.158 1.00 3.42 O ATOM 244 OD2 ASP A 16 10.228 3.763 -5.605 1.00 3.45 O ATOM 0 H ASP A 16 11.273 2.247 -1.092 1.00 2.67 H new ATOM 0 HA ASP A 16 11.440 4.938 -2.288 1.00 2.25 H new ATOM 0 HB2 ASP A 16 11.539 2.778 -3.612 1.00 2.31 H new ATOM 0 HB3 ASP A 16 9.879 2.458 -3.149 1.00 2.31 H new ATOM 249 N ALA A 17 9.331 5.865 -1.304 1.00 1.74 N ATOM 250 CA ALA A 17 8.039 6.424 -0.811 1.00 1.64 C ATOM 251 C ALA A 17 7.108 6.674 -1.996 1.00 1.34 C ATOM 252 O ALA A 17 6.851 7.801 -2.373 1.00 1.86 O ATOM 253 CB ALA A 17 8.306 7.740 -0.081 1.00 2.03 C ATOM 0 H ALA A 17 10.085 6.544 -1.408 1.00 1.74 H new ATOM 0 HA ALA A 17 7.570 5.717 -0.127 1.00 1.64 H new ATOM 0 HB1 ALA A 17 7.364 8.153 0.281 1.00 2.03 H new ATOM 0 HB2 ALA A 17 8.972 7.559 0.763 1.00 2.03 H new ATOM 0 HB3 ALA A 17 8.773 8.448 -0.766 1.00 2.03 H new ATOM 259 N ASN A 18 6.599 5.630 -2.586 1.00 0.95 N ATOM 260 CA ASN A 18 5.686 5.804 -3.746 1.00 0.77 C ATOM 261 C ASN A 18 4.854 4.531 -3.932 1.00 0.65 C ATOM 262 O ASN A 18 3.643 4.580 -4.012 1.00 1.18 O ATOM 263 CB ASN A 18 6.520 6.067 -5.001 1.00 0.93 C ATOM 264 CG ASN A 18 5.605 6.498 -6.147 1.00 1.47 C ATOM 265 OD1 ASN A 18 5.413 5.763 -7.095 1.00 2.24 O ATOM 266 ND2 ASN A 18 5.028 7.667 -6.099 1.00 1.85 N ATOM 0 H ASN A 18 6.777 4.663 -2.314 1.00 0.95 H new ATOM 0 HA ASN A 18 5.017 6.646 -3.571 1.00 0.77 H new ATOM 0 HB2 ASN A 18 7.259 6.843 -4.802 1.00 0.93 H new ATOM 0 HB3 ASN A 18 7.069 5.167 -5.280 1.00 0.93 H new ATOM 0 HD21 ASN A 18 4.415 7.965 -6.858 1.00 1.85 H new ATOM 0 HD22 ASN A 18 5.190 8.283 -5.303 1.00 1.85 H new ATOM 273 N SER A 19 5.488 3.392 -3.995 1.00 0.49 N ATOM 274 CA SER A 19 4.720 2.125 -4.170 1.00 0.33 C ATOM 275 C SER A 19 3.774 1.935 -2.985 1.00 0.29 C ATOM 276 O SER A 19 2.588 1.729 -3.149 1.00 0.28 O ATOM 277 CB SER A 19 5.687 0.946 -4.226 1.00 0.41 C ATOM 278 OG SER A 19 4.948 -0.254 -4.417 1.00 0.80 O ATOM 0 H SER A 19 6.500 3.283 -3.933 1.00 0.49 H new ATOM 0 HA SER A 19 4.147 2.177 -5.096 1.00 0.33 H new ATOM 0 HB2 SER A 19 6.399 1.082 -5.040 1.00 0.41 H new ATOM 0 HB3 SER A 19 6.264 0.889 -3.303 1.00 0.41 H new ATOM 0 HG SER A 19 5.564 -1.015 -4.455 1.00 0.80 H new ATOM 284 N LEU A 20 4.291 2.009 -1.789 1.00 0.31 N ATOM 285 CA LEU A 20 3.424 1.840 -0.590 1.00 0.32 C ATOM 286 C LEU A 20 2.347 2.924 -0.591 1.00 0.25 C ATOM 287 O LEU A 20 1.177 2.652 -0.406 1.00 0.23 O ATOM 288 CB LEU A 20 4.278 1.961 0.686 1.00 0.41 C ATOM 289 CG LEU A 20 5.087 0.671 0.950 1.00 0.45 C ATOM 290 CD1 LEU A 20 4.185 -0.418 1.549 1.00 0.99 C ATOM 291 CD2 LEU A 20 5.716 0.151 -0.350 1.00 1.09 C ATOM 0 H LEU A 20 5.277 2.179 -1.591 1.00 0.31 H new ATOM 0 HA LEU A 20 2.953 0.857 -0.615 1.00 0.32 H new ATOM 0 HB2 LEU A 20 4.960 2.806 0.590 1.00 0.41 H new ATOM 0 HB3 LEU A 20 3.632 2.168 1.539 1.00 0.41 H new ATOM 0 HG LEU A 20 5.879 0.912 1.659 1.00 0.45 H new ATOM 0 HD11 LEU A 20 4.772 -1.319 1.728 1.00 0.99 H new ATOM 0 HD12 LEU A 20 3.765 -0.065 2.491 1.00 0.99 H new ATOM 0 HD13 LEU A 20 3.377 -0.644 0.854 1.00 0.99 H new ATOM 0 HD21 LEU A 20 6.281 -0.758 -0.143 1.00 1.09 H new ATOM 0 HD22 LEU A 20 4.930 -0.068 -1.073 1.00 1.09 H new ATOM 0 HD23 LEU A 20 6.384 0.909 -0.759 1.00 1.09 H new ATOM 303 N ALA A 21 2.734 4.152 -0.792 1.00 0.24 N ATOM 304 CA ALA A 21 1.738 5.252 -0.800 1.00 0.22 C ATOM 305 C ALA A 21 0.756 5.065 -1.958 1.00 0.18 C ATOM 306 O ALA A 21 -0.442 5.121 -1.781 1.00 0.19 O ATOM 307 CB ALA A 21 2.462 6.590 -0.956 1.00 0.27 C ATOM 0 H ALA A 21 3.700 4.439 -0.951 1.00 0.24 H new ATOM 0 HA ALA A 21 1.185 5.239 0.139 1.00 0.22 H new ATOM 0 HB1 ALA A 21 1.733 7.400 -0.962 1.00 0.27 H new ATOM 0 HB2 ALA A 21 3.152 6.730 -0.124 1.00 0.27 H new ATOM 0 HB3 ALA A 21 3.018 6.596 -1.893 1.00 0.27 H new ATOM 313 N GLU A 22 1.252 4.851 -3.147 1.00 0.18 N ATOM 314 CA GLU A 22 0.330 4.673 -4.307 1.00 0.19 C ATOM 315 C GLU A 22 -0.574 3.470 -4.054 1.00 0.18 C ATOM 316 O GLU A 22 -1.757 3.500 -4.329 1.00 0.21 O ATOM 317 CB GLU A 22 1.145 4.444 -5.580 1.00 0.24 C ATOM 318 CG GLU A 22 0.210 4.394 -6.789 1.00 0.50 C ATOM 319 CD GLU A 22 1.031 4.168 -8.061 1.00 0.68 C ATOM 320 OE1 GLU A 22 2.245 4.257 -7.983 1.00 1.27 O ATOM 321 OE2 GLU A 22 0.430 3.917 -9.094 1.00 1.15 O ATOM 0 H GLU A 22 2.247 4.792 -3.365 1.00 0.18 H new ATOM 0 HA GLU A 22 -0.280 5.568 -4.428 1.00 0.19 H new ATOM 0 HB2 GLU A 22 1.874 5.244 -5.705 1.00 0.24 H new ATOM 0 HB3 GLU A 22 1.705 3.512 -5.502 1.00 0.24 H new ATOM 0 HG2 GLU A 22 -0.518 3.592 -6.666 1.00 0.50 H new ATOM 0 HG3 GLU A 22 -0.351 5.325 -6.867 1.00 0.50 H new ATOM 328 N ALA A 23 -0.028 2.410 -3.525 1.00 0.18 N ATOM 329 CA ALA A 23 -0.861 1.211 -3.247 1.00 0.19 C ATOM 330 C ALA A 23 -1.973 1.590 -2.272 1.00 0.15 C ATOM 331 O ALA A 23 -3.132 1.296 -2.485 1.00 0.16 O ATOM 332 CB ALA A 23 0.008 0.119 -2.620 1.00 0.23 C ATOM 0 H ALA A 23 0.957 2.324 -3.274 1.00 0.18 H new ATOM 0 HA ALA A 23 -1.293 0.842 -4.177 1.00 0.19 H new ATOM 0 HB1 ALA A 23 -0.603 -0.760 -2.416 1.00 0.23 H new ATOM 0 HB2 ALA A 23 0.810 -0.148 -3.308 1.00 0.23 H new ATOM 0 HB3 ALA A 23 0.438 0.486 -1.688 1.00 0.23 H new ATOM 338 N LYS A 24 -1.622 2.239 -1.195 1.00 0.15 N ATOM 339 CA LYS A 24 -2.650 2.633 -0.196 1.00 0.18 C ATOM 340 C LYS A 24 -3.546 3.731 -0.778 1.00 0.19 C ATOM 341 O LYS A 24 -4.745 3.734 -0.578 1.00 0.26 O ATOM 342 CB LYS A 24 -1.955 3.156 1.061 1.00 0.22 C ATOM 343 CG LYS A 24 -1.242 1.996 1.771 1.00 0.21 C ATOM 344 CD LYS A 24 -0.568 2.493 3.061 1.00 0.27 C ATOM 345 CE LYS A 24 0.772 3.166 2.742 1.00 0.53 C ATOM 346 NZ LYS A 24 1.439 3.562 4.016 1.00 1.23 N ATOM 0 H LYS A 24 -0.666 2.513 -0.966 1.00 0.15 H new ATOM 0 HA LYS A 24 -3.262 1.767 0.054 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -1.236 3.931 0.796 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -2.685 3.613 1.730 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -1.959 1.209 2.007 1.00 0.21 H new ATOM 0 HG3 LYS A 24 -0.496 1.559 1.108 1.00 0.21 H new ATOM 0 HD2 LYS A 24 -1.223 3.198 3.572 1.00 0.27 H new ATOM 0 HD3 LYS A 24 -0.409 1.656 3.741 1.00 0.27 H new ATOM 0 HE2 LYS A 24 1.410 2.484 2.180 1.00 0.53 H new ATOM 0 HE3 LYS A 24 0.612 4.042 2.114 1.00 0.53 H new ATOM 0 HZ1 LYS A 24 2.349 4.019 3.804 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 0.830 4.227 4.535 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 1.604 2.717 4.599 1.00 1.23 H new ATOM 360 N VAL A 25 -2.981 4.667 -1.496 1.00 0.19 N ATOM 361 CA VAL A 25 -3.817 5.755 -2.078 1.00 0.23 C ATOM 362 C VAL A 25 -4.814 5.147 -3.067 1.00 0.24 C ATOM 363 O VAL A 25 -5.989 5.449 -3.040 1.00 0.27 O ATOM 364 CB VAL A 25 -2.925 6.778 -2.793 1.00 0.27 C ATOM 365 CG1 VAL A 25 -3.795 7.757 -3.594 1.00 0.34 C ATOM 366 CG2 VAL A 25 -2.101 7.557 -1.758 1.00 0.29 C ATOM 0 H VAL A 25 -1.984 4.724 -1.703 1.00 0.19 H new ATOM 0 HA VAL A 25 -4.359 6.264 -1.281 1.00 0.23 H new ATOM 0 HB VAL A 25 -2.254 6.253 -3.472 1.00 0.27 H new ATOM 0 HG11 VAL A 25 -3.156 8.481 -4.100 1.00 0.34 H new ATOM 0 HG12 VAL A 25 -4.376 7.206 -4.334 1.00 0.34 H new ATOM 0 HG13 VAL A 25 -4.472 8.280 -2.918 1.00 0.34 H new ATOM 0 HG21 VAL A 25 -1.468 8.283 -2.269 1.00 0.29 H new ATOM 0 HG22 VAL A 25 -2.773 8.078 -1.075 1.00 0.29 H new ATOM 0 HG23 VAL A 25 -1.476 6.864 -1.194 1.00 0.29 H new ATOM 376 N LEU A 26 -4.358 4.291 -3.940 1.00 0.22 N ATOM 377 CA LEU A 26 -5.291 3.672 -4.923 1.00 0.25 C ATOM 378 C LEU A 26 -6.339 2.839 -4.177 1.00 0.23 C ATOM 379 O LEU A 26 -7.502 2.836 -4.527 1.00 0.28 O ATOM 380 CB LEU A 26 -4.507 2.778 -5.900 1.00 0.26 C ATOM 381 CG LEU A 26 -3.633 3.634 -6.835 1.00 0.31 C ATOM 382 CD1 LEU A 26 -2.832 2.707 -7.759 1.00 0.73 C ATOM 383 CD2 LEU A 26 -4.509 4.579 -7.687 1.00 0.78 C ATOM 0 H LEU A 26 -3.385 3.995 -4.015 1.00 0.22 H new ATOM 0 HA LEU A 26 -5.791 4.457 -5.490 1.00 0.25 H new ATOM 0 HB2 LEU A 26 -3.880 2.083 -5.342 1.00 0.26 H new ATOM 0 HB3 LEU A 26 -5.201 2.178 -6.489 1.00 0.26 H new ATOM 0 HG LEU A 26 -2.957 4.239 -6.232 1.00 0.31 H new ATOM 0 HD11 LEU A 26 -2.210 3.306 -8.425 1.00 0.73 H new ATOM 0 HD12 LEU A 26 -2.198 2.055 -7.159 1.00 0.73 H new ATOM 0 HD13 LEU A 26 -3.518 2.101 -8.351 1.00 0.73 H new ATOM 0 HD21 LEU A 26 -3.872 5.175 -8.341 1.00 0.78 H new ATOM 0 HD22 LEU A 26 -5.199 3.990 -8.291 1.00 0.78 H new ATOM 0 HD23 LEU A 26 -5.075 5.240 -7.031 1.00 0.78 H new ATOM 395 N ALA A 27 -5.942 2.132 -3.154 1.00 0.18 N ATOM 396 CA ALA A 27 -6.927 1.307 -2.397 1.00 0.18 C ATOM 397 C ALA A 27 -7.925 2.218 -1.674 1.00 0.16 C ATOM 398 O ALA A 27 -9.114 1.977 -1.683 1.00 0.19 O ATOM 399 CB ALA A 27 -6.189 0.445 -1.370 1.00 0.20 C ATOM 0 H ALA A 27 -4.982 2.090 -2.811 1.00 0.18 H new ATOM 0 HA ALA A 27 -7.466 0.666 -3.094 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -6.909 -0.158 -0.817 1.00 0.20 H new ATOM 0 HB2 ALA A 27 -5.485 -0.210 -1.883 1.00 0.20 H new ATOM 0 HB3 ALA A 27 -5.646 1.089 -0.677 1.00 0.20 H new ATOM 405 N ASN A 28 -7.451 3.259 -1.040 1.00 0.15 N ATOM 406 CA ASN A 28 -8.372 4.177 -0.306 1.00 0.14 C ATOM 407 C ASN A 28 -9.389 4.782 -1.281 1.00 0.15 C ATOM 408 O ASN A 28 -10.553 4.925 -0.967 1.00 0.18 O ATOM 409 CB ASN A 28 -7.554 5.295 0.347 1.00 0.15 C ATOM 410 CG ASN A 28 -8.482 6.243 1.109 1.00 0.17 C ATOM 411 OD1 ASN A 28 -9.618 6.440 0.729 1.00 0.22 O ATOM 412 ND2 ASN A 28 -8.040 6.838 2.182 1.00 0.22 N ATOM 0 H ASN A 28 -6.464 3.513 -0.999 1.00 0.15 H new ATOM 0 HA ASN A 28 -8.906 3.618 0.462 1.00 0.14 H new ATOM 0 HB2 ASN A 28 -6.817 4.868 1.028 1.00 0.15 H new ATOM 0 HB3 ASN A 28 -7.003 5.846 -0.415 1.00 0.15 H new ATOM 0 HD21 ASN A 28 -8.649 7.469 2.703 1.00 0.22 H new ATOM 0 HD22 ASN A 28 -7.085 6.672 2.501 1.00 0.22 H new ATOM 419 N ARG A 29 -8.958 5.139 -2.458 1.00 0.18 N ATOM 420 CA ARG A 29 -9.897 5.737 -3.452 1.00 0.22 C ATOM 421 C ARG A 29 -10.985 4.726 -3.827 1.00 0.19 C ATOM 422 O ARG A 29 -12.131 5.080 -4.018 1.00 0.21 O ATOM 423 CB ARG A 29 -9.129 6.155 -4.707 1.00 0.31 C ATOM 424 CG ARG A 29 -8.243 7.359 -4.381 1.00 1.18 C ATOM 425 CD ARG A 29 -7.472 7.781 -5.633 1.00 1.46 C ATOM 426 NE ARG A 29 -8.423 8.373 -6.615 1.00 2.22 N ATOM 427 CZ ARG A 29 -7.976 9.085 -7.612 1.00 2.79 C ATOM 428 NH1 ARG A 29 -6.692 9.278 -7.753 1.00 2.95 N ATOM 429 NH2 ARG A 29 -8.813 9.606 -8.466 1.00 3.73 N ATOM 0 H ARG A 29 -7.994 5.043 -2.777 1.00 0.18 H new ATOM 0 HA ARG A 29 -10.366 6.614 -3.007 1.00 0.22 H new ATOM 0 HB2 ARG A 29 -8.519 5.327 -5.066 1.00 0.31 H new ATOM 0 HB3 ARG A 29 -9.826 6.408 -5.506 1.00 0.31 H new ATOM 0 HG2 ARG A 29 -8.854 8.187 -4.022 1.00 1.18 H new ATOM 0 HG3 ARG A 29 -7.547 7.106 -3.581 1.00 1.18 H new ATOM 0 HD2 ARG A 29 -6.700 8.506 -5.373 1.00 1.46 H new ATOM 0 HD3 ARG A 29 -6.966 6.920 -6.071 1.00 1.46 H new ATOM 0 HE ARG A 29 -9.426 8.221 -6.507 1.00 2.22 H new ATOM 0 HH11 ARG A 29 -6.039 8.872 -7.083 1.00 2.95 H new ATOM 0 HH12 ARG A 29 -6.343 9.835 -8.533 1.00 2.95 H new ATOM 0 HH21 ARG A 29 -9.816 9.456 -8.354 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -8.465 10.163 -9.246 1.00 3.73 H new ATOM 443 N GLU A 30 -10.638 3.475 -3.948 1.00 0.21 N ATOM 444 CA GLU A 30 -11.657 2.455 -4.326 1.00 0.28 C ATOM 445 C GLU A 30 -12.774 2.425 -3.283 1.00 0.27 C ATOM 446 O GLU A 30 -13.935 2.298 -3.613 1.00 0.33 O ATOM 447 CB GLU A 30 -11.003 1.074 -4.400 1.00 0.37 C ATOM 448 CG GLU A 30 -10.068 1.011 -5.607 1.00 0.60 C ATOM 449 CD GLU A 30 -10.894 1.012 -6.895 1.00 0.64 C ATOM 450 OE1 GLU A 30 -12.064 0.673 -6.825 1.00 1.33 O ATOM 451 OE2 GLU A 30 -10.341 1.350 -7.929 1.00 1.39 O ATOM 0 H GLU A 30 -9.695 3.115 -3.802 1.00 0.21 H new ATOM 0 HA GLU A 30 -12.074 2.716 -5.299 1.00 0.28 H new ATOM 0 HB2 GLU A 30 -10.445 0.876 -3.485 1.00 0.37 H new ATOM 0 HB3 GLU A 30 -11.769 0.302 -4.480 1.00 0.37 H new ATOM 0 HG2 GLU A 30 -9.388 1.863 -5.598 1.00 0.60 H new ATOM 0 HG3 GLU A 30 -9.453 0.112 -5.558 1.00 0.60 H new ATOM 458 N LEU A 31 -12.437 2.535 -2.030 1.00 0.23 N ATOM 459 CA LEU A 31 -13.494 2.500 -0.980 1.00 0.28 C ATOM 460 C LEU A 31 -14.483 3.632 -1.247 1.00 0.32 C ATOM 461 O LEU A 31 -15.683 3.465 -1.160 1.00 0.43 O ATOM 462 CB LEU A 31 -12.855 2.714 0.400 1.00 0.26 C ATOM 463 CG LEU A 31 -11.563 1.907 0.504 1.00 0.25 C ATOM 464 CD1 LEU A 31 -11.051 1.949 1.945 1.00 0.27 C ATOM 465 CD2 LEU A 31 -11.818 0.453 0.092 1.00 0.33 C ATOM 0 H LEU A 31 -11.483 2.647 -1.688 1.00 0.23 H new ATOM 0 HA LEU A 31 -14.003 1.536 -1.000 1.00 0.28 H new ATOM 0 HB2 LEU A 31 -12.646 3.773 0.554 1.00 0.26 H new ATOM 0 HB3 LEU A 31 -13.549 2.409 1.183 1.00 0.26 H new ATOM 0 HG LEU A 31 -10.817 2.339 -0.162 1.00 0.25 H new ATOM 0 HD11 LEU A 31 -10.129 1.373 2.020 1.00 0.27 H new ATOM 0 HD12 LEU A 31 -10.858 2.983 2.233 1.00 0.27 H new ATOM 0 HD13 LEU A 31 -11.801 1.521 2.610 1.00 0.27 H new ATOM 0 HD21 LEU A 31 -10.891 -0.115 0.169 1.00 0.33 H new ATOM 0 HD22 LEU A 31 -12.568 0.015 0.750 1.00 0.33 H new ATOM 0 HD23 LEU A 31 -12.177 0.424 -0.937 1.00 0.33 H new ATOM 477 N ASP A 32 -13.974 4.786 -1.572 1.00 0.28 N ATOM 478 CA ASP A 32 -14.857 5.948 -1.851 1.00 0.35 C ATOM 479 C ASP A 32 -15.784 5.618 -3.025 1.00 0.42 C ATOM 480 O ASP A 32 -16.959 5.925 -3.006 1.00 0.54 O ATOM 481 CB ASP A 32 -13.982 7.149 -2.201 1.00 0.38 C ATOM 482 CG ASP A 32 -14.865 8.363 -2.494 1.00 0.54 C ATOM 483 OD1 ASP A 32 -15.532 8.354 -3.515 1.00 1.14 O ATOM 484 OD2 ASP A 32 -14.861 9.281 -1.690 1.00 1.12 O ATOM 0 H ASP A 32 -12.975 4.974 -1.657 1.00 0.28 H new ATOM 0 HA ASP A 32 -15.466 6.176 -0.976 1.00 0.35 H new ATOM 0 HB2 ASP A 32 -13.305 7.370 -1.376 1.00 0.38 H new ATOM 0 HB3 ASP A 32 -13.363 6.920 -3.068 1.00 0.38 H new ATOM 489 N LYS A 33 -15.263 4.993 -4.047 1.00 0.38 N ATOM 490 CA LYS A 33 -16.111 4.640 -5.222 1.00 0.46 C ATOM 491 C LYS A 33 -17.249 3.723 -4.770 1.00 0.42 C ATOM 492 O LYS A 33 -18.400 3.931 -5.100 1.00 0.46 O ATOM 493 CB LYS A 33 -15.255 3.907 -6.260 1.00 0.58 C ATOM 494 CG LYS A 33 -16.047 3.723 -7.562 1.00 0.74 C ATOM 495 CD LYS A 33 -15.395 2.632 -8.416 1.00 1.34 C ATOM 496 CE LYS A 33 -13.948 3.014 -8.737 1.00 1.16 C ATOM 497 NZ LYS A 33 -13.091 2.769 -7.544 1.00 1.78 N ATOM 0 H LYS A 33 -14.285 4.711 -4.119 1.00 0.38 H new ATOM 0 HA LYS A 33 -16.525 5.548 -5.660 1.00 0.46 H new ATOM 0 HB2 LYS A 33 -14.344 4.472 -6.456 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -14.950 2.936 -5.871 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -17.078 3.453 -7.336 1.00 0.74 H new ATOM 0 HG3 LYS A 33 -16.077 4.661 -8.116 1.00 0.74 H new ATOM 0 HD2 LYS A 33 -15.419 1.680 -7.886 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -15.958 2.497 -9.340 1.00 1.34 H new ATOM 0 HE2 LYS A 33 -13.586 2.430 -9.583 1.00 1.16 H new ATOM 0 HE3 LYS A 33 -13.894 4.063 -9.027 1.00 1.16 H new ATOM 0 HZ1 LYS A 33 -12.090 2.865 -7.810 1.00 1.78 H new ATOM 0 HZ2 LYS A 33 -13.321 3.462 -6.803 1.00 1.78 H new ATOM 0 HZ3 LYS A 33 -13.263 1.808 -7.185 1.00 1.78 H new ATOM 511 N TYR A 34 -16.933 2.705 -4.019 1.00 0.36 N ATOM 512 CA TYR A 34 -17.986 1.765 -3.546 1.00 0.37 C ATOM 513 C TYR A 34 -18.872 2.464 -2.513 1.00 0.33 C ATOM 514 O TYR A 34 -20.044 2.168 -2.385 1.00 0.55 O ATOM 515 CB TYR A 34 -17.327 0.532 -2.926 1.00 0.40 C ATOM 516 CG TYR A 34 -16.672 -0.283 -4.023 1.00 0.59 C ATOM 517 CD1 TYR A 34 -17.467 -0.921 -4.983 1.00 1.10 C ATOM 518 CD2 TYR A 34 -15.274 -0.394 -4.087 1.00 1.03 C ATOM 519 CE1 TYR A 34 -16.868 -1.670 -6.004 1.00 1.25 C ATOM 520 CE2 TYR A 34 -14.679 -1.142 -5.110 1.00 1.16 C ATOM 521 CZ TYR A 34 -15.475 -1.780 -6.067 1.00 0.99 C ATOM 522 OH TYR A 34 -14.886 -2.517 -7.074 1.00 1.20 O ATOM 0 H TYR A 34 -15.986 2.483 -3.711 1.00 0.36 H new ATOM 0 HA TYR A 34 -18.603 1.453 -4.388 1.00 0.37 H new ATOM 0 HB2 TYR A 34 -16.585 0.834 -2.187 1.00 0.40 H new ATOM 0 HB3 TYR A 34 -18.071 -0.069 -2.403 1.00 0.40 H new ATOM 0 HD1 TYR A 34 -18.543 -0.836 -4.936 1.00 1.10 H new ATOM 0 HD2 TYR A 34 -14.658 0.097 -3.348 1.00 1.03 H new ATOM 0 HE1 TYR A 34 -17.482 -2.163 -6.743 1.00 1.25 H new ATOM 0 HE2 TYR A 34 -13.603 -1.227 -5.160 1.00 1.16 H new ATOM 0 HH TYR A 34 -13.912 -2.490 -6.972 1.00 1.20 H new ATOM 532 N GLY A 35 -18.327 3.396 -1.776 1.00 0.24 N ATOM 533 CA GLY A 35 -19.142 4.120 -0.754 1.00 0.31 C ATOM 534 C GLY A 35 -19.064 3.394 0.590 1.00 0.31 C ATOM 535 O GLY A 35 -19.965 3.473 1.402 1.00 0.36 O ATOM 0 H GLY A 35 -17.352 3.688 -1.837 1.00 0.24 H new ATOM 0 HA2 GLY A 35 -18.779 5.142 -0.646 1.00 0.31 H new ATOM 0 HA3 GLY A 35 -20.179 4.183 -1.083 1.00 0.31 H new ATOM 539 N VAL A 36 -17.991 2.698 0.841 1.00 0.33 N ATOM 540 CA VAL A 36 -17.861 1.984 2.142 1.00 0.38 C ATOM 541 C VAL A 36 -17.927 3.016 3.271 1.00 0.42 C ATOM 542 O VAL A 36 -17.728 4.192 3.052 1.00 0.45 O ATOM 543 CB VAL A 36 -16.523 1.235 2.184 1.00 0.41 C ATOM 544 CG1 VAL A 36 -16.562 0.155 3.271 1.00 0.71 C ATOM 545 CG2 VAL A 36 -16.276 0.570 0.826 1.00 0.66 C ATOM 0 H VAL A 36 -17.201 2.593 0.205 1.00 0.33 H new ATOM 0 HA VAL A 36 -18.668 1.261 2.260 1.00 0.38 H new ATOM 0 HB VAL A 36 -15.723 1.941 2.406 1.00 0.41 H new ATOM 0 HG11 VAL A 36 -15.608 -0.372 3.294 1.00 0.71 H new ATOM 0 HG12 VAL A 36 -16.743 0.620 4.240 1.00 0.71 H new ATOM 0 HG13 VAL A 36 -17.362 -0.552 3.053 1.00 0.71 H new ATOM 0 HG21 VAL A 36 -15.326 0.036 0.850 1.00 0.66 H new ATOM 0 HG22 VAL A 36 -17.082 -0.132 0.613 1.00 0.66 H new ATOM 0 HG23 VAL A 36 -16.244 1.333 0.048 1.00 0.66 H new ATOM 555 N SER A 37 -18.230 2.593 4.469 1.00 0.55 N ATOM 556 CA SER A 37 -18.335 3.558 5.603 1.00 0.64 C ATOM 557 C SER A 37 -17.157 4.542 5.593 1.00 0.50 C ATOM 558 O SER A 37 -17.171 5.528 4.884 1.00 0.93 O ATOM 559 CB SER A 37 -18.349 2.788 6.923 1.00 0.96 C ATOM 560 OG SER A 37 -17.071 2.210 7.149 1.00 1.56 O ATOM 0 H SER A 37 -18.410 1.619 4.712 1.00 0.55 H new ATOM 0 HA SER A 37 -19.259 4.126 5.494 1.00 0.64 H new ATOM 0 HB2 SER A 37 -18.607 3.457 7.744 1.00 0.96 H new ATOM 0 HB3 SER A 37 -19.112 2.010 6.894 1.00 0.96 H new ATOM 0 HG SER A 37 -16.992 1.950 8.090 1.00 1.56 H new ATOM 566 N ASP A 38 -16.142 4.295 6.381 1.00 0.43 N ATOM 567 CA ASP A 38 -14.983 5.237 6.410 1.00 0.37 C ATOM 568 C ASP A 38 -13.835 4.647 7.232 1.00 0.54 C ATOM 569 O ASP A 38 -12.695 4.674 6.815 1.00 1.41 O ATOM 570 CB ASP A 38 -15.417 6.565 7.038 1.00 0.53 C ATOM 571 CG ASP A 38 -14.367 7.638 6.743 1.00 1.52 C ATOM 572 OD1 ASP A 38 -13.284 7.548 7.298 1.00 2.35 O ATOM 573 OD2 ASP A 38 -14.663 8.533 5.968 1.00 2.16 O ATOM 0 H ASP A 38 -16.065 3.489 7.001 1.00 0.43 H new ATOM 0 HA ASP A 38 -14.643 5.401 5.388 1.00 0.37 H new ATOM 0 HB2 ASP A 38 -16.385 6.869 6.639 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -15.539 6.447 8.115 1.00 0.53 H new ATOM 578 N TYR A 39 -14.106 4.127 8.401 1.00 0.42 N ATOM 579 CA TYR A 39 -12.992 3.568 9.220 1.00 0.33 C ATOM 580 C TYR A 39 -12.162 2.606 8.365 1.00 0.25 C ATOM 581 O TYR A 39 -11.045 2.266 8.700 1.00 0.26 O ATOM 582 CB TYR A 39 -13.534 2.854 10.464 1.00 0.44 C ATOM 583 CG TYR A 39 -14.822 2.173 10.124 1.00 0.57 C ATOM 584 CD1 TYR A 39 -16.013 2.895 10.179 1.00 1.19 C ATOM 585 CD2 TYR A 39 -14.829 0.827 9.760 1.00 1.35 C ATOM 586 CE1 TYR A 39 -17.217 2.273 9.868 1.00 1.30 C ATOM 587 CE2 TYR A 39 -16.036 0.200 9.447 1.00 1.51 C ATOM 588 CZ TYR A 39 -17.234 0.922 9.500 1.00 1.02 C ATOM 589 OH TYR A 39 -18.428 0.304 9.190 1.00 1.27 O ATOM 0 H TYR A 39 -15.035 4.066 8.818 1.00 0.42 H new ATOM 0 HA TYR A 39 -12.356 4.387 9.557 1.00 0.33 H new ATOM 0 HB2 TYR A 39 -12.808 2.125 10.824 1.00 0.44 H new ATOM 0 HB3 TYR A 39 -13.691 3.572 11.269 1.00 0.44 H new ATOM 0 HD1 TYR A 39 -16.001 3.937 10.463 1.00 1.19 H new ATOM 0 HD2 TYR A 39 -13.904 0.272 9.720 1.00 1.35 H new ATOM 0 HE1 TYR A 39 -18.140 2.832 9.910 1.00 1.30 H new ATOM 0 HE2 TYR A 39 -16.046 -0.842 9.164 1.00 1.51 H new ATOM 0 HH TYR A 39 -18.260 -0.633 8.955 1.00 1.27 H new ATOM 599 N TYR A 40 -12.688 2.178 7.257 1.00 0.25 N ATOM 600 CA TYR A 40 -11.914 1.258 6.380 1.00 0.23 C ATOM 601 C TYR A 40 -10.753 2.022 5.740 1.00 0.19 C ATOM 602 O TYR A 40 -9.728 1.456 5.422 1.00 0.19 O ATOM 603 CB TYR A 40 -12.810 0.706 5.270 1.00 0.29 C ATOM 604 CG TYR A 40 -13.817 -0.258 5.849 1.00 0.29 C ATOM 605 CD1 TYR A 40 -13.425 -1.562 6.174 1.00 0.66 C ATOM 606 CD2 TYR A 40 -15.143 0.144 6.045 1.00 0.80 C ATOM 607 CE1 TYR A 40 -14.357 -2.462 6.699 1.00 0.76 C ATOM 608 CE2 TYR A 40 -16.077 -0.757 6.567 1.00 0.94 C ATOM 609 CZ TYR A 40 -15.684 -2.061 6.896 1.00 0.70 C ATOM 610 OH TYR A 40 -16.604 -2.950 7.412 1.00 0.93 O ATOM 0 H TYR A 40 -13.619 2.423 6.919 1.00 0.25 H new ATOM 0 HA TYR A 40 -11.536 0.434 6.984 1.00 0.23 H new ATOM 0 HB2 TYR A 40 -13.325 1.524 4.767 1.00 0.29 H new ATOM 0 HB3 TYR A 40 -12.203 0.202 4.518 1.00 0.29 H new ATOM 0 HD1 TYR A 40 -12.402 -1.873 6.019 1.00 0.66 H new ATOM 0 HD2 TYR A 40 -15.445 1.150 5.793 1.00 0.80 H new ATOM 0 HE1 TYR A 40 -14.053 -3.467 6.953 1.00 0.76 H new ATOM 0 HE2 TYR A 40 -17.101 -0.448 6.716 1.00 0.94 H new ATOM 0 HH TYR A 40 -17.477 -2.511 7.486 1.00 0.93 H new ATOM 620 N LYS A 41 -10.913 3.301 5.522 1.00 0.18 N ATOM 621 CA LYS A 41 -9.830 4.083 4.875 1.00 0.17 C ATOM 622 C LYS A 41 -8.632 4.198 5.819 1.00 0.16 C ATOM 623 O LYS A 41 -7.497 4.100 5.397 1.00 0.17 O ATOM 624 CB LYS A 41 -10.362 5.475 4.484 1.00 0.22 C ATOM 625 CG LYS A 41 -10.342 6.433 5.680 1.00 0.79 C ATOM 626 CD LYS A 41 -11.177 7.676 5.348 1.00 1.17 C ATOM 627 CE LYS A 41 -10.607 8.367 4.104 1.00 1.68 C ATOM 628 NZ LYS A 41 -11.121 9.764 4.032 1.00 2.14 N ATOM 0 H LYS A 41 -11.748 3.834 5.766 1.00 0.18 H new ATOM 0 HA LYS A 41 -9.500 3.572 3.971 1.00 0.17 H new ATOM 0 HB2 LYS A 41 -9.756 5.885 3.676 1.00 0.22 H new ATOM 0 HB3 LYS A 41 -11.380 5.385 4.104 1.00 0.22 H new ATOM 0 HG2 LYS A 41 -10.742 5.937 6.564 1.00 0.79 H new ATOM 0 HG3 LYS A 41 -9.317 6.721 5.913 1.00 0.79 H new ATOM 0 HD2 LYS A 41 -12.215 7.392 5.174 1.00 1.17 H new ATOM 0 HD3 LYS A 41 -11.172 8.365 6.193 1.00 1.17 H new ATOM 0 HE2 LYS A 41 -9.518 8.371 4.144 1.00 1.68 H new ATOM 0 HE3 LYS A 41 -10.891 7.817 3.207 1.00 1.68 H new ATOM 0 HZ1 LYS A 41 -10.734 10.233 3.188 1.00 2.14 H new ATOM 0 HZ2 LYS A 41 -12.159 9.749 3.975 1.00 2.14 H new ATOM 0 HZ3 LYS A 41 -10.828 10.286 4.883 1.00 2.14 H new ATOM 642 N ASN A 42 -8.857 4.398 7.092 1.00 0.19 N ATOM 643 CA ASN A 42 -7.697 4.503 8.016 1.00 0.21 C ATOM 644 C ASN A 42 -7.086 3.114 8.203 1.00 0.18 C ATOM 645 O ASN A 42 -5.920 2.969 8.515 1.00 0.19 O ATOM 646 CB ASN A 42 -8.126 5.081 9.373 1.00 0.25 C ATOM 647 CG ASN A 42 -8.933 4.050 10.165 1.00 0.32 C ATOM 648 OD1 ASN A 42 -10.131 3.960 10.019 1.00 1.12 O ATOM 649 ND2 ASN A 42 -8.319 3.266 11.010 1.00 1.16 N ATOM 0 H ASN A 42 -9.777 4.491 7.522 1.00 0.19 H new ATOM 0 HA ASN A 42 -6.958 5.178 7.586 1.00 0.21 H new ATOM 0 HB2 ASN A 42 -7.246 5.378 9.943 1.00 0.25 H new ATOM 0 HB3 ASN A 42 -8.724 5.979 9.219 1.00 0.25 H new ATOM 0 HD21 ASN A 42 -8.849 2.579 11.546 1.00 1.16 H new ATOM 0 HD22 ASN A 42 -7.309 3.341 11.134 1.00 1.16 H new ATOM 656 N LEU A 43 -7.868 2.090 7.999 1.00 0.16 N ATOM 657 CA LEU A 43 -7.345 0.706 8.147 1.00 0.16 C ATOM 658 C LEU A 43 -6.243 0.494 7.106 1.00 0.14 C ATOM 659 O LEU A 43 -5.229 -0.120 7.369 1.00 0.17 O ATOM 660 CB LEU A 43 -8.489 -0.292 7.916 1.00 0.17 C ATOM 661 CG LEU A 43 -7.980 -1.733 8.066 1.00 0.20 C ATOM 662 CD1 LEU A 43 -7.443 -1.957 9.492 1.00 0.63 C ATOM 663 CD2 LEU A 43 -9.137 -2.700 7.791 1.00 0.63 C ATOM 0 H LEU A 43 -8.851 2.154 7.735 1.00 0.16 H new ATOM 0 HA LEU A 43 -6.940 0.553 9.147 1.00 0.16 H new ATOM 0 HB2 LEU A 43 -9.292 -0.107 8.630 1.00 0.17 H new ATOM 0 HB3 LEU A 43 -8.909 -0.150 6.920 1.00 0.17 H new ATOM 0 HG LEU A 43 -7.172 -1.910 7.356 1.00 0.20 H new ATOM 0 HD11 LEU A 43 -7.084 -2.982 9.589 1.00 0.63 H new ATOM 0 HD12 LEU A 43 -6.623 -1.266 9.685 1.00 0.63 H new ATOM 0 HD13 LEU A 43 -8.242 -1.782 10.213 1.00 0.63 H new ATOM 0 HD21 LEU A 43 -8.786 -3.727 7.895 1.00 0.63 H new ATOM 0 HD22 LEU A 43 -9.941 -2.518 8.504 1.00 0.63 H new ATOM 0 HD23 LEU A 43 -9.508 -2.544 6.778 1.00 0.63 H new ATOM 675 N ILE A 44 -6.445 1.000 5.919 1.00 0.13 N ATOM 676 CA ILE A 44 -5.426 0.837 4.841 1.00 0.13 C ATOM 677 C ILE A 44 -4.165 1.630 5.204 1.00 0.14 C ATOM 678 O ILE A 44 -3.055 1.194 4.974 1.00 0.15 O ATOM 679 CB ILE A 44 -5.990 1.391 3.525 1.00 0.16 C ATOM 680 CG1 ILE A 44 -7.291 0.666 3.143 1.00 0.33 C ATOM 681 CG2 ILE A 44 -4.962 1.202 2.410 1.00 0.14 C ATOM 682 CD1 ILE A 44 -7.096 -0.852 3.162 1.00 0.38 C ATOM 0 H ILE A 44 -7.278 1.523 5.648 1.00 0.13 H new ATOM 0 HA ILE A 44 -5.182 -0.220 4.732 1.00 0.13 H new ATOM 0 HB ILE A 44 -6.205 2.451 3.659 1.00 0.16 H new ATOM 0 HG12 ILE A 44 -8.084 0.944 3.837 1.00 0.33 H new ATOM 0 HG13 ILE A 44 -7.611 0.983 2.150 1.00 0.33 H new ATOM 0 HG21 ILE A 44 -5.362 1.595 1.476 1.00 0.14 H new ATOM 0 HG22 ILE A 44 -4.046 1.735 2.665 1.00 0.14 H new ATOM 0 HG23 ILE A 44 -4.743 0.141 2.293 1.00 0.14 H new ATOM 0 HD11 ILE A 44 -8.030 -1.342 2.888 1.00 0.38 H new ATOM 0 HD12 ILE A 44 -6.319 -1.128 2.449 1.00 0.38 H new ATOM 0 HD13 ILE A 44 -6.800 -1.168 4.162 1.00 0.38 H new ATOM 694 N ASN A 45 -4.333 2.802 5.750 1.00 0.15 N ATOM 695 CA ASN A 45 -3.157 3.649 6.112 1.00 0.19 C ATOM 696 C ASN A 45 -2.158 2.864 6.970 1.00 0.20 C ATOM 697 O ASN A 45 -0.972 3.127 6.941 1.00 0.28 O ATOM 698 CB ASN A 45 -3.638 4.870 6.899 1.00 0.22 C ATOM 699 CG ASN A 45 -4.406 5.809 5.967 1.00 0.65 C ATOM 700 OD1 ASN A 45 -4.253 5.748 4.763 1.00 1.46 O ATOM 701 ND2 ASN A 45 -5.229 6.683 6.477 1.00 0.94 N ATOM 0 H ASN A 45 -5.241 3.215 5.964 1.00 0.15 H new ATOM 0 HA ASN A 45 -2.660 3.960 5.193 1.00 0.19 H new ATOM 0 HB2 ASN A 45 -4.278 4.555 7.723 1.00 0.22 H new ATOM 0 HB3 ASN A 45 -2.787 5.392 7.337 1.00 0.22 H new ATOM 0 HD21 ASN A 45 -5.745 7.316 5.865 1.00 0.94 H new ATOM 0 HD22 ASN A 45 -5.357 6.734 7.488 1.00 0.94 H new ATOM 708 N ASN A 46 -2.618 1.919 7.748 1.00 0.17 N ATOM 709 CA ASN A 46 -1.678 1.145 8.622 1.00 0.22 C ATOM 710 C ASN A 46 -1.230 -0.146 7.929 1.00 0.24 C ATOM 711 O ASN A 46 -0.706 -1.043 8.559 1.00 0.27 O ATOM 712 CB ASN A 46 -2.377 0.807 9.941 1.00 0.24 C ATOM 713 CG ASN A 46 -3.638 -0.010 9.664 1.00 0.41 C ATOM 714 OD1 ASN A 46 -3.616 -0.939 8.882 1.00 1.10 O ATOM 715 ND2 ASN A 46 -4.747 0.305 10.276 1.00 1.22 N ATOM 0 H ASN A 46 -3.599 1.648 7.818 1.00 0.17 H new ATOM 0 HA ASN A 46 -0.796 1.755 8.816 1.00 0.22 H new ATOM 0 HB2 ASN A 46 -1.703 0.244 10.587 1.00 0.24 H new ATOM 0 HB3 ASN A 46 -2.636 1.723 10.471 1.00 0.24 H new ATOM 0 HD21 ASN A 46 -5.597 -0.229 10.098 1.00 1.22 H new ATOM 0 HD22 ASN A 46 -4.763 1.086 10.932 1.00 1.22 H new ATOM 722 N ALA A 47 -1.416 -0.252 6.640 1.00 0.24 N ATOM 723 CA ALA A 47 -0.979 -1.491 5.933 1.00 0.30 C ATOM 724 C ALA A 47 0.534 -1.661 6.108 1.00 0.51 C ATOM 725 O ALA A 47 1.297 -0.740 5.896 1.00 1.49 O ATOM 726 CB ALA A 47 -1.311 -1.376 4.443 1.00 0.21 C ATOM 0 H ALA A 47 -1.848 0.459 6.050 1.00 0.24 H new ATOM 0 HA ALA A 47 -1.497 -2.354 6.351 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -0.991 -2.282 3.928 1.00 0.21 H new ATOM 0 HB2 ALA A 47 -2.386 -1.248 4.319 1.00 0.21 H new ATOM 0 HB3 ALA A 47 -0.792 -0.516 4.020 1.00 0.21 H new ATOM 732 N LYS A 48 0.976 -2.828 6.505 1.00 0.60 N ATOM 733 CA LYS A 48 2.442 -3.049 6.704 1.00 0.53 C ATOM 734 C LYS A 48 3.077 -3.630 5.437 1.00 0.42 C ATOM 735 O LYS A 48 4.273 -3.540 5.243 1.00 0.51 O ATOM 736 CB LYS A 48 2.660 -4.022 7.865 1.00 0.68 C ATOM 737 CG LYS A 48 2.284 -3.341 9.182 1.00 1.13 C ATOM 738 CD LYS A 48 2.503 -4.316 10.340 1.00 1.72 C ATOM 739 CE LYS A 48 2.127 -3.638 11.659 1.00 2.29 C ATOM 740 NZ LYS A 48 2.267 -4.614 12.776 1.00 2.97 N ATOM 0 H LYS A 48 0.386 -3.637 6.700 1.00 0.60 H new ATOM 0 HA LYS A 48 2.910 -2.090 6.927 1.00 0.53 H new ATOM 0 HB2 LYS A 48 2.055 -4.917 7.721 1.00 0.68 H new ATOM 0 HB3 LYS A 48 3.701 -4.342 7.894 1.00 0.68 H new ATOM 0 HG2 LYS A 48 2.889 -2.446 9.327 1.00 1.13 H new ATOM 0 HG3 LYS A 48 1.242 -3.021 9.154 1.00 1.13 H new ATOM 0 HD2 LYS A 48 1.899 -5.211 10.194 1.00 1.72 H new ATOM 0 HD3 LYS A 48 3.545 -4.636 10.368 1.00 1.72 H new ATOM 0 HE2 LYS A 48 2.770 -2.775 11.833 1.00 2.29 H new ATOM 0 HE3 LYS A 48 1.103 -3.268 11.611 1.00 2.29 H new ATOM 0 HZ1 LYS A 48 2.012 -4.154 13.673 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 1.636 -5.424 12.610 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 3.251 -4.946 12.825 1.00 2.97 H new ATOM 754 N THR A 49 2.297 -4.236 4.574 1.00 0.35 N ATOM 755 CA THR A 49 2.875 -4.829 3.324 1.00 0.42 C ATOM 756 C THR A 49 1.939 -4.569 2.140 1.00 0.62 C ATOM 757 O THR A 49 0.737 -4.476 2.293 1.00 1.59 O ATOM 758 CB THR A 49 3.050 -6.337 3.520 1.00 0.45 C ATOM 759 OG1 THR A 49 1.775 -6.946 3.677 1.00 0.57 O ATOM 760 CG2 THR A 49 3.896 -6.594 4.769 1.00 0.48 C ATOM 0 H THR A 49 1.288 -4.346 4.680 1.00 0.35 H new ATOM 0 HA THR A 49 3.841 -4.369 3.117 1.00 0.42 H new ATOM 0 HB THR A 49 3.550 -6.761 2.649 1.00 0.45 H new ATOM 0 HG1 THR A 49 1.887 -7.912 3.801 1.00 0.57 H new ATOM 0 HG21 THR A 49 4.021 -7.668 4.909 1.00 0.48 H new ATOM 0 HG22 THR A 49 4.874 -6.128 4.649 1.00 0.48 H new ATOM 0 HG23 THR A 49 3.397 -6.170 5.640 1.00 0.48 H new ATOM 768 N VAL A 50 2.486 -4.453 0.957 1.00 0.44 N ATOM 769 CA VAL A 50 1.636 -4.201 -0.243 1.00 0.33 C ATOM 770 C VAL A 50 0.726 -5.403 -0.481 1.00 0.37 C ATOM 771 O VAL A 50 -0.431 -5.263 -0.822 1.00 0.40 O ATOM 772 CB VAL A 50 2.525 -4.011 -1.468 1.00 0.42 C ATOM 773 CG1 VAL A 50 1.653 -3.856 -2.717 1.00 0.47 C ATOM 774 CG2 VAL A 50 3.396 -2.765 -1.291 1.00 0.44 C ATOM 0 H VAL A 50 3.487 -4.522 0.771 1.00 0.44 H new ATOM 0 HA VAL A 50 1.037 -3.306 -0.077 1.00 0.33 H new ATOM 0 HB VAL A 50 3.168 -4.883 -1.582 1.00 0.42 H new ATOM 0 HG11 VAL A 50 2.290 -3.720 -3.591 1.00 0.47 H new ATOM 0 HG12 VAL A 50 1.043 -4.750 -2.848 1.00 0.47 H new ATOM 0 HG13 VAL A 50 1.004 -2.987 -2.602 1.00 0.47 H new ATOM 0 HG21 VAL A 50 4.028 -2.635 -2.169 1.00 0.44 H new ATOM 0 HG22 VAL A 50 2.758 -1.889 -1.171 1.00 0.44 H new ATOM 0 HG23 VAL A 50 4.023 -2.882 -0.407 1.00 0.44 H new ATOM 784 N GLU A 51 1.238 -6.590 -0.302 1.00 0.43 N ATOM 785 CA GLU A 51 0.394 -7.794 -0.518 1.00 0.53 C ATOM 786 C GLU A 51 -0.785 -7.723 0.442 1.00 0.49 C ATOM 787 O GLU A 51 -1.892 -8.110 0.123 1.00 0.62 O ATOM 788 CB GLU A 51 1.219 -9.055 -0.242 1.00 0.66 C ATOM 789 CG GLU A 51 1.611 -9.100 1.237 1.00 1.57 C ATOM 790 CD GLU A 51 2.637 -10.214 1.458 1.00 1.95 C ATOM 791 OE1 GLU A 51 2.386 -11.321 1.011 1.00 2.64 O ATOM 792 OE2 GLU A 51 3.657 -9.939 2.070 1.00 2.14 O ATOM 0 H GLU A 51 2.200 -6.776 -0.017 1.00 0.43 H new ATOM 0 HA GLU A 51 0.037 -7.830 -1.547 1.00 0.53 H new ATOM 0 HB2 GLU A 51 0.643 -9.943 -0.503 1.00 0.66 H new ATOM 0 HB3 GLU A 51 2.113 -9.060 -0.866 1.00 0.66 H new ATOM 0 HG2 GLU A 51 2.028 -8.141 1.543 1.00 1.57 H new ATOM 0 HG3 GLU A 51 0.729 -9.275 1.853 1.00 1.57 H new ATOM 799 N GLY A 52 -0.553 -7.211 1.616 1.00 0.40 N ATOM 800 CA GLY A 52 -1.653 -7.086 2.602 1.00 0.41 C ATOM 801 C GLY A 52 -2.686 -6.097 2.068 1.00 0.31 C ATOM 802 O GLY A 52 -3.863 -6.199 2.355 1.00 0.35 O ATOM 0 H GLY A 52 0.355 -6.873 1.934 1.00 0.40 H new ATOM 0 HA2 GLY A 52 -2.116 -8.057 2.775 1.00 0.41 H new ATOM 0 HA3 GLY A 52 -1.263 -6.743 3.560 1.00 0.41 H new ATOM 806 N VAL A 53 -2.260 -5.130 1.294 1.00 0.22 N ATOM 807 CA VAL A 53 -3.235 -4.142 0.756 1.00 0.15 C ATOM 808 C VAL A 53 -4.207 -4.849 -0.193 1.00 0.14 C ATOM 809 O VAL A 53 -5.404 -4.689 -0.096 1.00 0.17 O ATOM 810 CB VAL A 53 -2.495 -3.035 -0.003 1.00 0.14 C ATOM 811 CG1 VAL A 53 -3.510 -2.035 -0.568 1.00 0.19 C ATOM 812 CG2 VAL A 53 -1.538 -2.312 0.950 1.00 0.14 C ATOM 0 H VAL A 53 -1.289 -4.985 1.016 1.00 0.22 H new ATOM 0 HA VAL A 53 -3.788 -3.699 1.584 1.00 0.15 H new ATOM 0 HB VAL A 53 -1.926 -3.475 -0.822 1.00 0.14 H new ATOM 0 HG11 VAL A 53 -2.984 -1.248 -1.108 1.00 0.19 H new ATOM 0 HG12 VAL A 53 -4.188 -2.550 -1.248 1.00 0.19 H new ATOM 0 HG13 VAL A 53 -4.081 -1.595 0.250 1.00 0.19 H new ATOM 0 HG21 VAL A 53 -1.012 -1.525 0.410 1.00 0.14 H new ATOM 0 HG22 VAL A 53 -2.105 -1.872 1.771 1.00 0.14 H new ATOM 0 HG23 VAL A 53 -0.815 -3.024 1.349 1.00 0.14 H new ATOM 822 N LYS A 54 -3.706 -5.630 -1.113 1.00 0.18 N ATOM 823 CA LYS A 54 -4.615 -6.335 -2.068 1.00 0.21 C ATOM 824 C LYS A 54 -5.446 -7.390 -1.331 1.00 0.20 C ATOM 825 O LYS A 54 -6.616 -7.572 -1.603 1.00 0.21 O ATOM 826 CB LYS A 54 -3.784 -7.027 -3.149 1.00 0.26 C ATOM 827 CG LYS A 54 -3.153 -5.980 -4.068 1.00 0.30 C ATOM 828 CD LYS A 54 -2.129 -6.651 -4.992 1.00 0.78 C ATOM 829 CE LYS A 54 -2.833 -7.624 -5.948 1.00 1.14 C ATOM 830 NZ LYS A 54 -3.082 -8.918 -5.251 1.00 1.73 N ATOM 0 H LYS A 54 -2.711 -5.811 -1.246 1.00 0.18 H new ATOM 0 HA LYS A 54 -5.282 -5.601 -2.520 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -3.006 -7.636 -2.688 1.00 0.26 H new ATOM 0 HB3 LYS A 54 -4.414 -7.701 -3.729 1.00 0.26 H new ATOM 0 HG2 LYS A 54 -3.925 -5.490 -4.661 1.00 0.30 H new ATOM 0 HG3 LYS A 54 -2.668 -5.206 -3.474 1.00 0.30 H new ATOM 0 HD2 LYS A 54 -1.593 -5.893 -5.563 1.00 0.78 H new ATOM 0 HD3 LYS A 54 -1.388 -7.186 -4.398 1.00 0.78 H new ATOM 0 HE2 LYS A 54 -3.776 -7.196 -6.289 1.00 1.14 H new ATOM 0 HE3 LYS A 54 -2.218 -7.789 -6.833 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 -2.757 -9.703 -5.851 1.00 1.73 H new ATOM 0 HZ2 LYS A 54 -2.563 -8.933 -4.350 1.00 1.73 H new ATOM 0 HZ3 LYS A 54 -4.100 -9.022 -5.065 1.00 1.73 H new ATOM 844 N ALA A 55 -4.849 -8.092 -0.409 1.00 0.22 N ATOM 845 CA ALA A 55 -5.602 -9.145 0.334 1.00 0.23 C ATOM 846 C ALA A 55 -6.719 -8.506 1.160 1.00 0.20 C ATOM 847 O ALA A 55 -7.810 -9.032 1.258 1.00 0.19 O ATOM 848 CB ALA A 55 -4.643 -9.888 1.266 1.00 0.30 C ATOM 0 H ALA A 55 -3.872 -7.983 -0.136 1.00 0.22 H new ATOM 0 HA ALA A 55 -6.041 -9.843 -0.379 1.00 0.23 H new ATOM 0 HB1 ALA A 55 -5.189 -10.658 1.811 1.00 0.30 H new ATOM 0 HB2 ALA A 55 -3.851 -10.352 0.678 1.00 0.30 H new ATOM 0 HB3 ALA A 55 -4.205 -9.184 1.974 1.00 0.30 H new ATOM 854 N LEU A 56 -6.451 -7.386 1.762 1.00 0.20 N ATOM 855 CA LEU A 56 -7.491 -6.720 2.592 1.00 0.21 C ATOM 856 C LEU A 56 -8.602 -6.162 1.697 1.00 0.18 C ATOM 857 O LEU A 56 -9.768 -6.264 2.004 1.00 0.19 O ATOM 858 CB LEU A 56 -6.833 -5.610 3.408 1.00 0.26 C ATOM 859 CG LEU A 56 -7.869 -4.887 4.279 1.00 0.30 C ATOM 860 CD1 LEU A 56 -8.581 -5.886 5.209 1.00 0.34 C ATOM 861 CD2 LEU A 56 -7.152 -3.818 5.123 1.00 0.46 C ATOM 0 H LEU A 56 -5.555 -6.900 1.716 1.00 0.20 H new ATOM 0 HA LEU A 56 -7.944 -7.441 3.272 1.00 0.21 H new ATOM 0 HB2 LEU A 56 -6.051 -6.031 4.039 1.00 0.26 H new ATOM 0 HB3 LEU A 56 -6.352 -4.896 2.739 1.00 0.26 H new ATOM 0 HG LEU A 56 -8.615 -4.419 3.636 1.00 0.30 H new ATOM 0 HD11 LEU A 56 -9.312 -5.357 5.820 1.00 0.34 H new ATOM 0 HD12 LEU A 56 -9.088 -6.643 4.610 1.00 0.34 H new ATOM 0 HD13 LEU A 56 -7.848 -6.367 5.856 1.00 0.34 H new ATOM 0 HD21 LEU A 56 -7.880 -3.298 5.746 1.00 0.46 H new ATOM 0 HD22 LEU A 56 -6.406 -4.296 5.758 1.00 0.46 H new ATOM 0 HD23 LEU A 56 -6.662 -3.102 4.463 1.00 0.46 H new ATOM 873 N ILE A 57 -8.266 -5.599 0.576 1.00 0.16 N ATOM 874 CA ILE A 57 -9.339 -5.097 -0.325 1.00 0.17 C ATOM 875 C ILE A 57 -10.000 -6.304 -0.977 1.00 0.17 C ATOM 876 O ILE A 57 -11.200 -6.355 -1.156 1.00 0.20 O ATOM 877 CB ILE A 57 -8.752 -4.199 -1.414 1.00 0.18 C ATOM 878 CG1 ILE A 57 -8.073 -2.967 -0.787 1.00 0.19 C ATOM 879 CG2 ILE A 57 -9.862 -3.755 -2.369 1.00 0.23 C ATOM 880 CD1 ILE A 57 -9.061 -2.177 0.088 1.00 0.21 C ATOM 0 H ILE A 57 -7.311 -5.464 0.245 1.00 0.16 H new ATOM 0 HA ILE A 57 -10.059 -4.515 0.250 1.00 0.17 H new ATOM 0 HB ILE A 57 -8.002 -4.763 -1.969 1.00 0.18 H new ATOM 0 HG12 ILE A 57 -7.222 -3.284 -0.185 1.00 0.19 H new ATOM 0 HG13 ILE A 57 -7.684 -2.322 -1.575 1.00 0.19 H new ATOM 0 HG21 ILE A 57 -9.441 -3.115 -3.144 1.00 0.23 H new ATOM 0 HG22 ILE A 57 -10.318 -4.631 -2.830 1.00 0.23 H new ATOM 0 HG23 ILE A 57 -10.620 -3.202 -1.814 1.00 0.23 H new ATOM 0 HD11 ILE A 57 -8.555 -1.313 0.518 1.00 0.21 H new ATOM 0 HD12 ILE A 57 -9.899 -1.840 -0.522 1.00 0.21 H new ATOM 0 HD13 ILE A 57 -9.430 -2.817 0.889 1.00 0.21 H new ATOM 892 N ASP A 58 -9.210 -7.276 -1.347 1.00 0.16 N ATOM 893 CA ASP A 58 -9.772 -8.484 -2.009 1.00 0.19 C ATOM 894 C ASP A 58 -10.661 -9.259 -1.035 1.00 0.19 C ATOM 895 O ASP A 58 -11.706 -9.757 -1.405 1.00 0.22 O ATOM 896 CB ASP A 58 -8.628 -9.383 -2.479 1.00 0.21 C ATOM 897 CG ASP A 58 -7.902 -8.716 -3.649 1.00 0.50 C ATOM 898 OD1 ASP A 58 -8.493 -7.846 -4.268 1.00 1.17 O ATOM 899 OD2 ASP A 58 -6.766 -9.084 -3.903 1.00 1.11 O ATOM 0 H ASP A 58 -8.198 -7.284 -1.218 1.00 0.16 H new ATOM 0 HA ASP A 58 -10.373 -8.172 -2.863 1.00 0.19 H new ATOM 0 HB2 ASP A 58 -7.932 -9.562 -1.660 1.00 0.21 H new ATOM 0 HB3 ASP A 58 -9.017 -10.354 -2.785 1.00 0.21 H new ATOM 904 N GLU A 59 -10.271 -9.369 0.207 1.00 0.18 N ATOM 905 CA GLU A 59 -11.123 -10.114 1.172 1.00 0.21 C ATOM 906 C GLU A 59 -12.366 -9.272 1.461 1.00 0.24 C ATOM 907 O GLU A 59 -13.462 -9.781 1.586 1.00 0.30 O ATOM 908 CB GLU A 59 -10.331 -10.418 2.461 1.00 0.23 C ATOM 909 CG GLU A 59 -10.297 -9.204 3.386 1.00 0.25 C ATOM 910 CD GLU A 59 -9.306 -9.457 4.523 1.00 0.38 C ATOM 911 OE1 GLU A 59 -8.258 -10.021 4.256 1.00 1.04 O ATOM 912 OE2 GLU A 59 -9.612 -9.083 5.644 1.00 0.98 O ATOM 0 H GLU A 59 -9.409 -8.980 0.590 1.00 0.18 H new ATOM 0 HA GLU A 59 -11.429 -11.072 0.751 1.00 0.21 H new ATOM 0 HB2 GLU A 59 -10.786 -11.262 2.980 1.00 0.23 H new ATOM 0 HB3 GLU A 59 -9.313 -10.712 2.205 1.00 0.23 H new ATOM 0 HG2 GLU A 59 -10.006 -8.315 2.826 1.00 0.25 H new ATOM 0 HG3 GLU A 59 -11.291 -9.014 3.791 1.00 0.25 H new ATOM 919 N ILE A 60 -12.199 -7.980 1.557 1.00 0.23 N ATOM 920 CA ILE A 60 -13.364 -7.097 1.823 1.00 0.27 C ATOM 921 C ILE A 60 -14.279 -7.069 0.597 1.00 0.28 C ATOM 922 O ILE A 60 -15.485 -7.164 0.710 1.00 0.33 O ATOM 923 CB ILE A 60 -12.866 -5.684 2.145 1.00 0.28 C ATOM 924 CG1 ILE A 60 -12.178 -5.701 3.511 1.00 0.29 C ATOM 925 CG2 ILE A 60 -14.041 -4.700 2.172 1.00 0.33 C ATOM 926 CD1 ILE A 60 -11.433 -4.384 3.727 1.00 0.27 C ATOM 0 H ILE A 60 -11.304 -7.500 1.462 1.00 0.23 H new ATOM 0 HA ILE A 60 -13.928 -7.479 2.674 1.00 0.27 H new ATOM 0 HB ILE A 60 -12.162 -5.365 1.377 1.00 0.28 H new ATOM 0 HG12 ILE A 60 -12.916 -5.846 4.299 1.00 0.29 H new ATOM 0 HG13 ILE A 60 -11.482 -6.538 3.568 1.00 0.29 H new ATOM 0 HG21 ILE A 60 -13.673 -3.700 2.402 1.00 0.33 H new ATOM 0 HG22 ILE A 60 -14.531 -4.691 1.198 1.00 0.33 H new ATOM 0 HG23 ILE A 60 -14.756 -5.008 2.935 1.00 0.33 H new ATOM 0 HD11 ILE A 60 -10.944 -4.398 4.701 1.00 0.27 H new ATOM 0 HD12 ILE A 60 -10.683 -4.258 2.946 1.00 0.27 H new ATOM 0 HD13 ILE A 60 -12.140 -3.555 3.688 1.00 0.27 H new ATOM 938 N LEU A 61 -13.718 -6.958 -0.577 1.00 0.25 N ATOM 939 CA LEU A 61 -14.567 -6.947 -1.800 1.00 0.30 C ATOM 940 C LEU A 61 -15.158 -8.342 -2.008 1.00 0.33 C ATOM 941 O LEU A 61 -16.259 -8.492 -2.498 1.00 0.46 O ATOM 942 CB LEU A 61 -13.735 -6.539 -3.028 1.00 0.29 C ATOM 943 CG LEU A 61 -13.352 -5.051 -2.966 1.00 0.32 C ATOM 944 CD1 LEU A 61 -12.516 -4.709 -4.206 1.00 1.15 C ATOM 945 CD2 LEU A 61 -14.615 -4.161 -2.940 1.00 1.27 C ATOM 0 H LEU A 61 -12.715 -6.875 -0.740 1.00 0.25 H new ATOM 0 HA LEU A 61 -15.371 -6.221 -1.675 1.00 0.30 H new ATOM 0 HB2 LEU A 61 -12.833 -7.148 -3.079 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -14.303 -6.734 -3.938 1.00 0.29 H new ATOM 0 HG LEU A 61 -12.781 -4.866 -2.056 1.00 0.32 H new ATOM 0 HD11 LEU A 61 -12.236 -3.656 -4.177 1.00 1.15 H new ATOM 0 HD12 LEU A 61 -11.616 -5.324 -4.219 1.00 1.15 H new ATOM 0 HD13 LEU A 61 -13.101 -4.904 -5.105 1.00 1.15 H new ATOM 0 HD21 LEU A 61 -14.320 -3.112 -2.896 1.00 1.27 H new ATOM 0 HD22 LEU A 61 -15.202 -4.336 -3.842 1.00 1.27 H new ATOM 0 HD23 LEU A 61 -15.215 -4.406 -2.064 1.00 1.27 H new ATOM 957 N ALA A 62 -14.441 -9.365 -1.631 1.00 0.28 N ATOM 958 CA ALA A 62 -14.975 -10.743 -1.801 1.00 0.32 C ATOM 959 C ALA A 62 -16.277 -10.877 -1.007 1.00 0.37 C ATOM 960 O ALA A 62 -17.258 -11.406 -1.489 1.00 0.48 O ATOM 961 CB ALA A 62 -13.954 -11.757 -1.281 1.00 0.31 C ATOM 0 H ALA A 62 -13.512 -9.305 -1.214 1.00 0.28 H new ATOM 0 HA ALA A 62 -15.166 -10.934 -2.857 1.00 0.32 H new ATOM 0 HB1 ALA A 62 -14.347 -12.766 -1.406 1.00 0.31 H new ATOM 0 HB2 ALA A 62 -13.024 -11.657 -1.841 1.00 0.31 H new ATOM 0 HB3 ALA A 62 -13.762 -11.571 -0.224 1.00 0.31 H new ATOM 967 N ALA A 63 -16.293 -10.398 0.210 1.00 0.41 N ATOM 968 CA ALA A 63 -17.532 -10.494 1.032 1.00 0.50 C ATOM 969 C ALA A 63 -18.670 -9.747 0.333 1.00 0.70 C ATOM 970 O ALA A 63 -19.753 -10.268 0.158 1.00 1.15 O ATOM 971 CB ALA A 63 -17.282 -9.867 2.405 1.00 0.72 C ATOM 0 H ALA A 63 -15.502 -9.945 0.668 1.00 0.41 H new ATOM 0 HA ALA A 63 -17.806 -11.542 1.153 1.00 0.50 H new ATOM 0 HB1 ALA A 63 -18.188 -9.937 3.007 1.00 0.72 H new ATOM 0 HB2 ALA A 63 -16.472 -10.398 2.905 1.00 0.72 H new ATOM 0 HB3 ALA A 63 -17.008 -8.819 2.282 1.00 0.72 H new ATOM 977 N LEU A 64 -18.431 -8.528 -0.071 1.00 0.59 N ATOM 978 CA LEU A 64 -19.497 -7.751 -0.763 1.00 0.85 C ATOM 979 C LEU A 64 -19.720 -8.353 -2.162 1.00 1.41 C ATOM 980 O LEU A 64 -18.800 -8.888 -2.749 1.00 1.62 O ATOM 981 CB LEU A 64 -19.045 -6.288 -0.896 1.00 0.65 C ATOM 982 CG LEU A 64 -19.036 -5.606 0.487 1.00 0.53 C ATOM 983 CD1 LEU A 64 -18.102 -4.392 0.456 1.00 0.68 C ATOM 984 CD2 LEU A 64 -20.450 -5.132 0.859 1.00 0.84 C ATOM 0 H LEU A 64 -17.544 -8.038 0.049 1.00 0.59 H new ATOM 0 HA LEU A 64 -20.425 -7.793 -0.193 1.00 0.85 H new ATOM 0 HB2 LEU A 64 -18.049 -6.246 -1.337 1.00 0.65 H new ATOM 0 HB3 LEU A 64 -19.714 -5.753 -1.569 1.00 0.65 H new ATOM 0 HG LEU A 64 -18.690 -6.328 1.227 1.00 0.53 H new ATOM 0 HD11 LEU A 64 -18.097 -3.912 1.434 1.00 0.68 H new ATOM 0 HD12 LEU A 64 -17.092 -4.716 0.206 1.00 0.68 H new ATOM 0 HD13 LEU A 64 -18.452 -3.683 -0.295 1.00 0.68 H new ATOM 0 HD21 LEU A 64 -20.427 -4.653 1.838 1.00 0.84 H new ATOM 0 HD22 LEU A 64 -20.802 -4.419 0.114 1.00 0.84 H new ATOM 0 HD23 LEU A 64 -21.124 -5.988 0.890 1.00 0.84 H new ATOM 996 N PRO A 65 -20.917 -8.276 -2.710 1.00 1.85 N ATOM 997 CA PRO A 65 -21.169 -8.845 -4.065 1.00 2.43 C ATOM 998 C PRO A 65 -20.265 -8.208 -5.132 1.00 2.62 C ATOM 999 O PRO A 65 -19.497 -7.327 -4.779 1.00 2.81 O ATOM 1000 CB PRO A 65 -22.657 -8.508 -4.303 1.00 2.89 C ATOM 1001 CG PRO A 65 -23.128 -7.579 -3.168 1.00 2.69 C ATOM 1002 CD PRO A 65 -22.086 -7.633 -2.040 1.00 2.01 C ATOM 1003 OXT PRO A 65 -20.357 -8.613 -6.278 1.00 3.05 O ATOM 0 HA PRO A 65 -20.952 -9.911 -4.128 1.00 2.43 H new ATOM 0 HB2 PRO A 65 -22.787 -8.022 -5.270 1.00 2.89 H new ATOM 0 HB3 PRO A 65 -23.255 -9.419 -4.321 1.00 2.89 H new ATOM 0 HG2 PRO A 65 -23.240 -6.558 -3.534 1.00 2.69 H new ATOM 0 HG3 PRO A 65 -24.104 -7.894 -2.799 1.00 2.69 H new ATOM 0 HD2 PRO A 65 -21.842 -6.639 -1.665 1.00 2.01 H new ATOM 0 HD3 PRO A 65 -22.438 -8.217 -1.190 1.00 2.01 H new TER 1011 PRO A 65