USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 472 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 57 THR OG1 : rot -57:sc= 1.22 USER MOD Set 1.2: A 61 GLN : amide:sc= 0.63 K(o=1.8,f=3.2) USER MOD Set 2.1: A 5 GLN : amide:sc= -1.77 K(o=-2,f=1.6) USER MOD Set 2.2: A 35 THR OG1 : rot -79:sc= -0.27 USER MOD Single : A 6 LYS NZ :NH3+ 171:sc=-0.00689 (180deg=-0.108) USER MOD Single : A 10 MET CE :methyl -161:sc=-0.00279 (180deg=-0.462) USER MOD Single : A 11 GLN : amide:sc= -3.94! K(o=-3.9!,f=0.094) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00702) USER MOD Single : A 29 LYS NZ :NH3+ -150:sc= 1.16 (180deg=1.16) USER MOD Single : A 31 MET CE :methyl 170:sc= -0.171 (180deg=-0.389) USER MOD Single : A 38 ASN : amide:sc= 1.15 K(o=1.1,f=-0.16) USER MOD Single : A 40 ASN : amide:sc= -0.0701 X(o=-0.07,f=-0.4) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.178 USER MOD Single : A 45 THR OG1 : rot 26:sc= 0.597 USER MOD Single : A 47 ASN : amide:sc= -0.174 K(o=-0.17,f=-4.6!) USER MOD Single : A 50 TYR OH : rot 180:sc= 0.00336 USER MOD Single : A 55 THR OG1 : rot -27:sc= -1.14 USER MOD Single : A 63 LYS NZ :NH3+ 174:sc= 1.13 (180deg=0.99) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HE2:sc= -0.97 K(o=-0.97,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 65 N GLN A 5 2.368 3.605 -15.483 1.00 0.35 N ATOM 66 CA GLN A 5 2.075 3.481 -14.063 1.00 0.33 C ATOM 67 C GLN A 5 0.583 3.616 -13.799 1.00 0.44 C ATOM 68 O GLN A 5 -0.125 4.223 -14.603 1.00 0.64 O ATOM 69 CB GLN A 5 2.860 4.531 -13.278 1.00 0.28 C ATOM 70 CG GLN A 5 2.411 5.970 -13.588 1.00 0.29 C ATOM 71 CD GLN A 5 3.343 7.004 -12.971 1.00 0.50 C ATOM 72 OE1 GLN A 5 3.399 8.144 -13.419 1.00 0.75 O ATOM 73 NE2 GLN A 5 4.083 6.621 -11.939 1.00 0.64 N ATOM 0 HA GLN A 5 2.381 2.489 -13.731 1.00 0.33 H new ATOM 0 HB2 GLN A 5 2.744 4.341 -12.211 1.00 0.28 H new ATOM 0 HB3 GLN A 5 3.921 4.430 -13.506 1.00 0.28 H new ATOM 0 HG2 GLN A 5 2.374 6.114 -14.668 1.00 0.29 H new ATOM 0 HG3 GLN A 5 1.400 6.123 -13.212 1.00 0.29 H new ATOM 0 HE21 GLN A 5 4.014 5.665 -11.589 1.00 0.64 H new ATOM 0 HE22 GLN A 5 4.721 7.282 -11.496 1.00 0.64 H new ATOM 82 N LYS A 6 0.104 3.088 -12.668 1.00 0.39 N ATOM 83 CA LYS A 6 -1.306 3.187 -12.316 1.00 0.50 C ATOM 84 C LYS A 6 -1.495 3.075 -10.805 1.00 0.32 C ATOM 85 O LYS A 6 -0.571 2.710 -10.076 1.00 0.26 O ATOM 86 CB LYS A 6 -2.134 2.119 -13.064 1.00 0.76 C ATOM 87 CG LYS A 6 -2.756 2.711 -14.338 1.00 1.16 C ATOM 88 CD LYS A 6 -3.842 1.820 -14.946 1.00 1.50 C ATOM 89 CE LYS A 6 -4.384 2.443 -16.244 1.00 2.39 C ATOM 90 NZ LYS A 6 -3.383 2.524 -17.336 1.00 4.30 N ATOM 0 H LYS A 6 0.675 2.590 -11.985 1.00 0.39 H new ATOM 0 HA LYS A 6 -1.669 4.167 -12.626 1.00 0.50 H new ATOM 0 HB2 LYS A 6 -1.497 1.273 -13.323 1.00 0.76 H new ATOM 0 HB3 LYS A 6 -2.920 1.738 -12.412 1.00 0.76 H new ATOM 0 HG2 LYS A 6 -3.182 3.687 -14.107 1.00 1.16 H new ATOM 0 HG3 LYS A 6 -1.971 2.873 -15.077 1.00 1.16 H new ATOM 0 HD2 LYS A 6 -3.435 0.830 -15.153 1.00 1.50 H new ATOM 0 HD3 LYS A 6 -4.655 1.688 -14.232 1.00 1.50 H new ATOM 0 HE2 LYS A 6 -5.236 1.857 -16.588 1.00 2.39 H new ATOM 0 HE3 LYS A 6 -4.753 3.446 -16.028 1.00 2.39 H new ATOM 0 HZ1 LYS A 6 -3.854 2.809 -18.218 1.00 4.30 H new ATOM 0 HZ2 LYS A 6 -2.656 3.225 -17.089 1.00 4.30 H new ATOM 0 HZ3 LYS A 6 -2.936 1.594 -17.467 1.00 4.30 H new ATOM 104 N GLU A 7 -2.718 3.405 -10.379 1.00 0.36 N ATOM 105 CA GLU A 7 -3.234 3.318 -9.026 1.00 0.37 C ATOM 106 C GLU A 7 -3.740 1.896 -8.771 1.00 0.38 C ATOM 107 O GLU A 7 -4.474 1.349 -9.593 1.00 0.59 O ATOM 108 CB GLU A 7 -4.360 4.356 -8.832 1.00 0.50 C ATOM 109 CG GLU A 7 -5.181 4.672 -10.093 1.00 0.58 C ATOM 110 CD GLU A 7 -6.325 5.623 -9.772 1.00 1.20 C ATOM 111 OE1 GLU A 7 -6.043 6.839 -9.717 1.00 2.02 O ATOM 112 OE2 GLU A 7 -7.453 5.119 -9.591 1.00 2.09 O ATOM 0 H GLU A 7 -3.419 3.766 -11.026 1.00 0.36 H new ATOM 0 HA GLU A 7 -2.444 3.538 -8.308 1.00 0.37 H new ATOM 0 HB2 GLU A 7 -5.037 3.994 -8.058 1.00 0.50 H new ATOM 0 HB3 GLU A 7 -3.919 5.282 -8.463 1.00 0.50 H new ATOM 0 HG2 GLU A 7 -4.535 5.116 -10.850 1.00 0.58 H new ATOM 0 HG3 GLU A 7 -5.578 3.748 -10.514 1.00 0.58 H new ATOM 119 N ILE A 8 -3.364 1.317 -7.629 1.00 0.31 N ATOM 120 CA ILE A 8 -4.015 0.151 -7.043 1.00 0.35 C ATOM 121 C ILE A 8 -4.641 0.623 -5.735 1.00 0.44 C ATOM 122 O ILE A 8 -4.089 1.509 -5.086 1.00 0.52 O ATOM 123 CB ILE A 8 -2.997 -0.997 -6.840 1.00 0.31 C ATOM 124 CG1 ILE A 8 -3.380 -2.239 -7.660 1.00 0.61 C ATOM 125 CG2 ILE A 8 -2.800 -1.430 -5.378 1.00 0.74 C ATOM 126 CD1 ILE A 8 -3.157 -2.017 -9.157 1.00 1.47 C ATOM 0 H ILE A 8 -2.578 1.657 -7.075 1.00 0.31 H new ATOM 0 HA ILE A 8 -4.786 -0.257 -7.696 1.00 0.35 H new ATOM 0 HB ILE A 8 -2.054 -0.575 -7.187 1.00 0.31 H new ATOM 0 HG12 ILE A 8 -2.789 -3.092 -7.326 1.00 0.61 H new ATOM 0 HG13 ILE A 8 -4.426 -2.486 -7.480 1.00 0.61 H new ATOM 0 HG21 ILE A 8 -2.070 -2.238 -5.333 1.00 0.74 H new ATOM 0 HG22 ILE A 8 -2.440 -0.583 -4.793 1.00 0.74 H new ATOM 0 HG23 ILE A 8 -3.750 -1.776 -4.970 1.00 0.74 H new ATOM 0 HD11 ILE A 8 -3.439 -2.917 -9.704 1.00 1.47 H new ATOM 0 HD12 ILE A 8 -3.768 -1.180 -9.496 1.00 1.47 H new ATOM 0 HD13 ILE A 8 -2.105 -1.796 -9.339 1.00 1.47 H new ATOM 138 N ALA A 9 -5.761 0.009 -5.349 1.00 0.45 N ATOM 139 CA ALA A 9 -6.475 0.266 -4.106 1.00 0.51 C ATOM 140 C ALA A 9 -6.779 -1.071 -3.446 1.00 0.63 C ATOM 141 O ALA A 9 -7.215 -1.988 -4.138 1.00 0.75 O ATOM 142 CB ALA A 9 -7.768 1.034 -4.389 1.00 0.59 C ATOM 0 H ALA A 9 -6.209 -0.708 -5.919 1.00 0.45 H new ATOM 0 HA ALA A 9 -5.864 0.875 -3.440 1.00 0.51 H new ATOM 0 HB1 ALA A 9 -8.293 1.220 -3.452 1.00 0.59 H new ATOM 0 HB2 ALA A 9 -7.530 1.984 -4.867 1.00 0.59 H new ATOM 0 HB3 ALA A 9 -8.404 0.445 -5.050 1.00 0.59 H new ATOM 148 N MET A 10 -6.519 -1.209 -2.141 1.00 0.63 N ATOM 149 CA MET A 10 -6.703 -2.478 -1.451 1.00 0.73 C ATOM 150 C MET A 10 -6.933 -2.310 0.053 1.00 0.70 C ATOM 151 O MET A 10 -6.775 -1.227 0.622 1.00 0.65 O ATOM 152 CB MET A 10 -5.562 -3.451 -1.776 1.00 0.79 C ATOM 153 CG MET A 10 -4.205 -2.758 -1.847 1.00 0.67 C ATOM 154 SD MET A 10 -3.753 -1.766 -0.397 1.00 2.77 S ATOM 155 CE MET A 10 -2.064 -1.291 -0.800 1.00 1.72 C ATOM 0 H MET A 10 -6.180 -0.453 -1.546 1.00 0.63 H new ATOM 0 HA MET A 10 -7.623 -2.922 -1.831 1.00 0.73 H new ATOM 0 HB2 MET A 10 -5.528 -4.232 -1.017 1.00 0.79 H new ATOM 0 HB3 MET A 10 -5.767 -3.941 -2.728 1.00 0.79 H new ATOM 0 HG2 MET A 10 -3.437 -3.517 -1.999 1.00 0.67 H new ATOM 0 HG3 MET A 10 -4.193 -2.112 -2.725 1.00 0.67 H new ATOM 0 HE1 MET A 10 -1.547 -0.980 0.108 1.00 1.72 H new ATOM 0 HE2 MET A 10 -1.543 -2.140 -1.242 1.00 1.72 H new ATOM 0 HE3 MET A 10 -2.078 -0.465 -1.511 1.00 1.72 H new ATOM 165 N GLN A 11 -7.336 -3.418 0.680 1.00 0.74 N ATOM 166 CA GLN A 11 -7.924 -3.470 1.995 1.00 0.58 C ATOM 167 C GLN A 11 -6.807 -3.986 2.885 1.00 0.58 C ATOM 168 O GLN A 11 -6.536 -5.187 2.905 1.00 1.15 O ATOM 169 CB GLN A 11 -9.165 -4.392 2.025 1.00 0.68 C ATOM 170 CG GLN A 11 -10.106 -4.317 0.805 1.00 0.86 C ATOM 171 CD GLN A 11 -9.834 -5.420 -0.227 1.00 1.21 C ATOM 172 OE1 GLN A 11 -10.542 -6.418 -0.281 1.00 2.06 O ATOM 173 NE2 GLN A 11 -8.791 -5.253 -1.035 1.00 1.23 N ATOM 0 H GLN A 11 -7.251 -4.340 0.253 1.00 0.74 H new ATOM 0 HA GLN A 11 -8.292 -2.499 2.326 1.00 0.58 H new ATOM 0 HB2 GLN A 11 -8.823 -5.422 2.130 1.00 0.68 H new ATOM 0 HB3 GLN A 11 -9.744 -4.156 2.918 1.00 0.68 H new ATOM 0 HG2 GLN A 11 -11.139 -4.391 1.144 1.00 0.86 H new ATOM 0 HG3 GLN A 11 -9.996 -3.344 0.327 1.00 0.86 H new ATOM 0 HE21 GLN A 11 -8.221 -4.410 -0.965 1.00 1.23 H new ATOM 0 HE22 GLN A 11 -8.561 -5.968 -1.725 1.00 1.23 H new ATOM 182 N VAL A 12 -6.097 -3.075 3.548 1.00 0.85 N ATOM 183 CA VAL A 12 -5.074 -3.478 4.490 1.00 0.81 C ATOM 184 C VAL A 12 -5.727 -3.672 5.850 1.00 0.94 C ATOM 185 O VAL A 12 -6.625 -2.928 6.233 1.00 1.43 O ATOM 186 CB VAL A 12 -3.892 -2.504 4.533 1.00 1.11 C ATOM 187 CG1 VAL A 12 -2.689 -3.208 5.133 1.00 0.87 C ATOM 188 CG2 VAL A 12 -3.459 -2.017 3.150 1.00 1.59 C ATOM 0 H VAL A 12 -6.214 -2.067 3.447 1.00 0.85 H new ATOM 0 HA VAL A 12 -4.637 -4.422 4.164 1.00 0.81 H new ATOM 0 HB VAL A 12 -4.225 -1.649 5.121 1.00 1.11 H new ATOM 0 HG11 VAL A 12 -1.844 -2.520 5.166 1.00 0.87 H new ATOM 0 HG12 VAL A 12 -2.928 -3.539 6.144 1.00 0.87 H new ATOM 0 HG13 VAL A 12 -2.430 -4.071 4.520 1.00 0.87 H new ATOM 0 HG21 VAL A 12 -2.618 -1.331 3.253 1.00 1.59 H new ATOM 0 HG22 VAL A 12 -3.159 -2.870 2.541 1.00 1.59 H new ATOM 0 HG23 VAL A 12 -4.291 -1.502 2.669 1.00 1.59 H new ATOM 198 N SER A 13 -5.288 -4.696 6.569 1.00 0.64 N ATOM 199 CA SER A 13 -5.788 -4.987 7.897 1.00 0.84 C ATOM 200 C SER A 13 -5.029 -4.150 8.928 1.00 1.16 C ATOM 201 O SER A 13 -3.903 -3.731 8.673 1.00 1.66 O ATOM 202 CB SER A 13 -5.640 -6.489 8.118 1.00 1.09 C ATOM 203 OG SER A 13 -6.476 -6.915 9.175 1.00 1.29 O ATOM 0 H SER A 13 -4.574 -5.347 6.243 1.00 0.64 H new ATOM 0 HA SER A 13 -6.840 -4.722 8.007 1.00 0.84 H new ATOM 0 HB2 SER A 13 -5.897 -7.025 7.204 1.00 1.09 H new ATOM 0 HB3 SER A 13 -4.602 -6.729 8.347 1.00 1.09 H new ATOM 0 HG SER A 13 -6.373 -7.881 9.305 1.00 1.29 H new ATOM 299 N ALA A 22 -1.357 4.889 7.107 1.00 0.34 N ATOM 300 CA ALA A 22 -0.461 5.931 6.665 1.00 0.27 C ATOM 301 C ALA A 22 0.996 5.457 6.692 1.00 0.29 C ATOM 302 O ALA A 22 1.676 5.535 5.671 1.00 0.31 O ATOM 303 CB ALA A 22 -0.696 7.143 7.564 1.00 0.31 C ATOM 0 HA ALA A 22 -0.661 6.201 5.628 1.00 0.27 H new ATOM 0 HB1 ALA A 22 -0.035 7.955 7.261 1.00 0.31 H new ATOM 0 HB2 ALA A 22 -1.733 7.467 7.475 1.00 0.31 H new ATOM 0 HB3 ALA A 22 -0.488 6.874 8.600 1.00 0.31 H new ATOM 309 N ARG A 23 1.491 4.974 7.838 1.00 0.31 N ATOM 310 CA ARG A 23 2.857 4.460 7.928 1.00 0.37 C ATOM 311 C ARG A 23 3.073 3.270 6.991 1.00 0.35 C ATOM 312 O ARG A 23 4.059 3.247 6.256 1.00 0.40 O ATOM 313 CB ARG A 23 3.215 4.090 9.371 1.00 0.48 C ATOM 314 CG ARG A 23 3.351 5.343 10.244 1.00 0.62 C ATOM 315 CD ARG A 23 3.874 4.960 11.631 1.00 1.51 C ATOM 316 NE ARG A 23 3.809 6.104 12.554 1.00 2.36 N ATOM 317 CZ ARG A 23 4.416 6.168 13.751 1.00 3.40 C ATOM 318 NH1 ARG A 23 5.187 5.157 14.164 1.00 3.90 N ATOM 319 NH2 ARG A 23 4.250 7.245 14.527 1.00 4.36 N ATOM 0 H ARG A 23 0.966 4.930 8.711 1.00 0.31 H new ATOM 0 HA ARG A 23 3.526 5.259 7.608 1.00 0.37 H new ATOM 0 HB2 ARG A 23 2.446 3.437 9.784 1.00 0.48 H new ATOM 0 HB3 ARG A 23 4.150 3.530 9.385 1.00 0.48 H new ATOM 0 HG2 ARG A 23 4.031 6.053 9.773 1.00 0.62 H new ATOM 0 HG3 ARG A 23 2.385 5.840 10.335 1.00 0.62 H new ATOM 0 HD2 ARG A 23 3.286 4.133 12.029 1.00 1.51 H new ATOM 0 HD3 ARG A 23 4.903 4.610 11.552 1.00 1.51 H new ATOM 0 HE ARG A 23 3.260 6.912 12.262 1.00 2.36 H new ATOM 0 HH11 ARG A 23 5.314 4.337 13.570 1.00 3.90 H new ATOM 0 HH12 ARG A 23 5.648 5.205 15.073 1.00 3.90 H new ATOM 0 HH21 ARG A 23 3.663 8.017 14.210 1.00 4.36 H new ATOM 0 HH22 ARG A 23 4.710 7.295 15.436 1.00 4.36 H new ATOM 333 N ILE A 24 2.152 2.300 7.017 1.00 0.32 N ATOM 334 CA ILE A 24 2.130 1.142 6.133 1.00 0.34 C ATOM 335 C ILE A 24 2.445 1.615 4.713 1.00 0.30 C ATOM 336 O ILE A 24 3.447 1.216 4.115 1.00 0.32 O ATOM 337 CB ILE A 24 0.752 0.442 6.215 1.00 0.38 C ATOM 338 CG1 ILE A 24 0.535 -0.262 7.565 1.00 0.45 C ATOM 339 CG2 ILE A 24 0.558 -0.592 5.102 1.00 0.57 C ATOM 340 CD1 ILE A 24 -0.859 -0.900 7.731 1.00 0.57 C ATOM 0 H ILE A 24 1.377 2.305 7.680 1.00 0.32 H new ATOM 0 HA ILE A 24 2.880 0.411 6.434 1.00 0.34 H new ATOM 0 HB ILE A 24 0.020 1.242 6.100 1.00 0.38 H new ATOM 0 HG12 ILE A 24 1.293 -1.037 7.683 1.00 0.45 H new ATOM 0 HG13 ILE A 24 0.689 0.460 8.367 1.00 0.45 H new ATOM 0 HG21 ILE A 24 -0.423 -1.055 5.203 1.00 0.57 H new ATOM 0 HG22 ILE A 24 0.629 -0.100 4.132 1.00 0.57 H new ATOM 0 HG23 ILE A 24 1.330 -1.358 5.178 1.00 0.57 H new ATOM 0 HD11 ILE A 24 -0.928 -1.375 8.710 1.00 0.57 H new ATOM 0 HD12 ILE A 24 -1.625 -0.129 7.647 1.00 0.57 H new ATOM 0 HD13 ILE A 24 -1.012 -1.648 6.953 1.00 0.57 H new ATOM 352 N GLU A 25 1.596 2.497 4.186 1.00 0.26 N ATOM 353 CA GLU A 25 1.705 2.885 2.798 1.00 0.24 C ATOM 354 C GLU A 25 2.934 3.762 2.564 1.00 0.24 C ATOM 355 O GLU A 25 3.589 3.669 1.531 1.00 0.31 O ATOM 356 CB GLU A 25 0.444 3.624 2.352 1.00 0.29 C ATOM 357 CG GLU A 25 0.112 3.210 0.909 1.00 0.40 C ATOM 358 CD GLU A 25 -0.358 1.762 0.789 1.00 1.09 C ATOM 359 OE1 GLU A 25 -0.600 1.132 1.840 1.00 2.40 O ATOM 360 OE2 GLU A 25 -0.458 1.305 -0.367 1.00 1.87 O ATOM 0 H GLU A 25 0.838 2.946 4.699 1.00 0.26 H new ATOM 0 HA GLU A 25 1.816 1.977 2.205 1.00 0.24 H new ATOM 0 HB2 GLU A 25 -0.388 3.385 3.014 1.00 0.29 H new ATOM 0 HB3 GLU A 25 0.598 4.702 2.410 1.00 0.29 H new ATOM 0 HG2 GLU A 25 -0.663 3.870 0.518 1.00 0.40 H new ATOM 0 HG3 GLU A 25 0.995 3.351 0.286 1.00 0.40 H new ATOM 367 N LYS A 26 3.258 4.644 3.513 1.00 0.23 N ATOM 368 CA LYS A 26 4.461 5.448 3.433 1.00 0.25 C ATOM 369 C LYS A 26 5.704 4.560 3.322 1.00 0.25 C ATOM 370 O LYS A 26 6.659 4.927 2.637 1.00 0.27 O ATOM 371 CB LYS A 26 4.514 6.390 4.636 1.00 0.35 C ATOM 372 CG LYS A 26 3.661 7.651 4.417 1.00 0.40 C ATOM 373 CD LYS A 26 4.445 8.649 3.545 1.00 0.56 C ATOM 374 CE LYS A 26 3.759 10.020 3.440 1.00 0.60 C ATOM 375 NZ LYS A 26 3.821 10.786 4.705 1.00 1.28 N ATOM 0 H LYS A 26 2.695 4.813 4.346 1.00 0.23 H new ATOM 0 HA LYS A 26 4.442 6.057 2.529 1.00 0.25 H new ATOM 0 HB2 LYS A 26 4.163 5.864 5.524 1.00 0.35 H new ATOM 0 HB3 LYS A 26 5.548 6.680 4.825 1.00 0.35 H new ATOM 0 HG2 LYS A 26 2.720 7.388 3.933 1.00 0.40 H new ATOM 0 HG3 LYS A 26 3.411 8.106 5.375 1.00 0.40 H new ATOM 0 HD2 LYS A 26 5.444 8.779 3.960 1.00 0.56 H new ATOM 0 HD3 LYS A 26 4.567 8.232 2.545 1.00 0.56 H new ATOM 0 HE2 LYS A 26 4.231 10.598 2.646 1.00 0.60 H new ATOM 0 HE3 LYS A 26 2.716 9.880 3.155 1.00 0.60 H new ATOM 0 HZ1 LYS A 26 3.389 11.722 4.566 1.00 1.28 H new ATOM 0 HZ2 LYS A 26 3.304 10.273 5.447 1.00 1.28 H new ATOM 0 HZ3 LYS A 26 4.814 10.902 4.992 1.00 1.28 H new ATOM 389 N GLY A 27 5.675 3.380 3.945 1.00 0.26 N ATOM 390 CA GLY A 27 6.637 2.327 3.671 1.00 0.28 C ATOM 391 C GLY A 27 6.668 2.000 2.179 1.00 0.29 C ATOM 392 O GLY A 27 7.733 2.013 1.567 1.00 0.33 O ATOM 0 H GLY A 27 4.982 3.134 4.652 1.00 0.26 H new ATOM 0 HA2 GLY A 27 7.628 2.638 4.001 1.00 0.28 H new ATOM 0 HA3 GLY A 27 6.378 1.434 4.239 1.00 0.28 H new ATOM 396 N LEU A 28 5.519 1.745 1.549 1.00 0.29 N ATOM 397 CA LEU A 28 5.506 1.512 0.111 1.00 0.29 C ATOM 398 C LEU A 28 5.957 2.735 -0.686 1.00 0.26 C ATOM 399 O LEU A 28 6.542 2.566 -1.747 1.00 0.28 O ATOM 400 CB LEU A 28 4.146 1.030 -0.365 1.00 0.31 C ATOM 401 CG LEU A 28 3.773 -0.325 0.232 1.00 0.33 C ATOM 402 CD1 LEU A 28 2.347 -0.599 -0.234 1.00 0.37 C ATOM 403 CD2 LEU A 28 4.759 -1.444 -0.152 1.00 0.35 C ATOM 0 H LEU A 28 4.607 1.696 2.003 1.00 0.29 H new ATOM 0 HA LEU A 28 6.233 0.721 -0.076 1.00 0.29 H new ATOM 0 HB2 LEU A 28 3.387 1.765 -0.096 1.00 0.31 H new ATOM 0 HB3 LEU A 28 4.148 0.958 -1.453 1.00 0.31 H new ATOM 0 HG LEU A 28 3.831 -0.303 1.320 1.00 0.33 H new ATOM 0 HD11 LEU A 28 2.014 -1.559 0.159 1.00 0.37 H new ATOM 0 HD12 LEU A 28 1.688 0.190 0.128 1.00 0.37 H new ATOM 0 HD13 LEU A 28 2.319 -0.623 -1.323 1.00 0.37 H new ATOM 0 HD21 LEU A 28 4.440 -2.382 0.303 1.00 0.35 H new ATOM 0 HD22 LEU A 28 4.779 -1.555 -1.236 1.00 0.35 H new ATOM 0 HD23 LEU A 28 5.757 -1.188 0.205 1.00 0.35 H new ATOM 415 N LYS A 29 5.763 3.959 -0.191 1.00 0.23 N ATOM 416 CA LYS A 29 6.333 5.146 -0.826 1.00 0.25 C ATOM 417 C LYS A 29 7.882 5.100 -0.850 1.00 0.25 C ATOM 418 O LYS A 29 8.510 5.893 -1.549 1.00 0.34 O ATOM 419 CB LYS A 29 5.671 6.446 -0.325 1.00 0.31 C ATOM 420 CG LYS A 29 6.369 7.706 -0.864 1.00 0.44 C ATOM 421 CD LYS A 29 5.592 9.017 -0.666 1.00 0.79 C ATOM 422 CE LYS A 29 4.238 8.968 -1.390 1.00 0.83 C ATOM 423 NZ LYS A 29 3.772 10.293 -1.856 1.00 1.23 N ATOM 0 H LYS A 29 5.215 4.153 0.647 1.00 0.23 H new ATOM 0 HA LYS A 29 6.076 5.144 -1.885 1.00 0.25 H new ATOM 0 HB2 LYS A 29 4.624 6.457 -0.627 1.00 0.31 H new ATOM 0 HB3 LYS A 29 5.688 6.463 0.765 1.00 0.31 H new ATOM 0 HG2 LYS A 29 7.340 7.800 -0.378 1.00 0.44 H new ATOM 0 HG3 LYS A 29 6.557 7.571 -1.929 1.00 0.44 H new ATOM 0 HD2 LYS A 29 5.434 9.193 0.398 1.00 0.79 H new ATOM 0 HD3 LYS A 29 6.180 9.853 -1.043 1.00 0.79 H new ATOM 0 HE2 LYS A 29 4.316 8.297 -2.246 1.00 0.83 H new ATOM 0 HE3 LYS A 29 3.491 8.544 -0.719 1.00 0.83 H new ATOM 0 HZ1 LYS A 29 2.732 10.314 -1.859 1.00 1.23 H new ATOM 0 HZ2 LYS A 29 4.132 11.032 -1.218 1.00 1.23 H new ATOM 0 HZ3 LYS A 29 4.124 10.466 -2.819 1.00 1.23 H new ATOM 437 N ARG A 30 8.530 4.224 -0.070 1.00 0.23 N ATOM 438 CA ARG A 30 9.952 3.895 -0.243 1.00 0.28 C ATOM 439 C ARG A 30 10.241 2.837 -1.331 1.00 0.29 C ATOM 440 O ARG A 30 11.392 2.712 -1.742 1.00 0.44 O ATOM 441 CB ARG A 30 10.568 3.451 1.098 1.00 0.44 C ATOM 442 CG ARG A 30 11.333 4.550 1.841 1.00 0.71 C ATOM 443 CD ARG A 30 10.413 5.599 2.474 1.00 0.96 C ATOM 444 NE ARG A 30 9.950 6.589 1.488 1.00 2.47 N ATOM 445 CZ ARG A 30 9.572 7.837 1.797 1.00 3.40 C ATOM 446 NH1 ARG A 30 9.343 8.160 3.076 1.00 3.54 N ATOM 447 NH2 ARG A 30 9.438 8.752 0.832 1.00 4.78 N ATOM 0 H ARG A 30 8.084 3.724 0.698 1.00 0.23 H new ATOM 0 HA ARG A 30 10.420 4.816 -0.592 1.00 0.28 H new ATOM 0 HB2 ARG A 30 9.772 3.080 1.744 1.00 0.44 H new ATOM 0 HB3 ARG A 30 11.244 2.616 0.914 1.00 0.44 H new ATOM 0 HG2 ARG A 30 11.946 4.095 2.620 1.00 0.71 H new ATOM 0 HG3 ARG A 30 12.014 5.043 1.147 1.00 0.71 H new ATOM 0 HD2 ARG A 30 9.552 5.103 2.923 1.00 0.96 H new ATOM 0 HD3 ARG A 30 10.943 6.108 3.279 1.00 0.96 H new ATOM 0 HE ARG A 30 9.915 6.308 0.508 1.00 2.47 H new ATOM 0 HH11 ARG A 30 9.457 7.458 3.807 1.00 3.54 H new ATOM 0 HH12 ARG A 30 9.055 9.108 3.319 1.00 3.54 H new ATOM 0 HH21 ARG A 30 9.623 8.500 -0.139 1.00 4.78 H new ATOM 0 HH22 ARG A 30 9.150 9.702 1.066 1.00 4.78 H new ATOM 461 N MET A 31 9.264 2.039 -1.773 1.00 0.26 N ATOM 462 CA MET A 31 9.512 0.893 -2.651 1.00 0.33 C ATOM 463 C MET A 31 9.897 1.359 -4.070 1.00 0.33 C ATOM 464 O MET A 31 9.174 2.169 -4.653 1.00 0.40 O ATOM 465 CB MET A 31 8.280 -0.039 -2.658 1.00 0.41 C ATOM 466 CG MET A 31 8.572 -1.458 -2.151 1.00 0.89 C ATOM 467 SD MET A 31 9.176 -2.617 -3.402 1.00 2.60 S ATOM 468 CE MET A 31 9.583 -4.020 -2.343 1.00 2.48 C ATOM 0 H MET A 31 8.281 2.169 -1.532 1.00 0.26 H new ATOM 0 HA MET A 31 10.359 0.325 -2.267 1.00 0.33 H new ATOM 0 HB2 MET A 31 7.498 0.403 -2.041 1.00 0.41 H new ATOM 0 HB3 MET A 31 7.888 -0.100 -3.673 1.00 0.41 H new ATOM 0 HG2 MET A 31 9.310 -1.396 -1.351 1.00 0.89 H new ATOM 0 HG3 MET A 31 7.660 -1.864 -1.713 1.00 0.89 H new ATOM 0 HE1 MET A 31 9.804 -4.890 -2.961 1.00 2.48 H new ATOM 0 HE2 MET A 31 10.454 -3.776 -1.735 1.00 2.48 H new ATOM 0 HE3 MET A 31 8.737 -4.242 -1.692 1.00 2.48 H new ATOM 478 N PRO A 32 11.012 0.876 -4.648 1.00 0.30 N ATOM 479 CA PRO A 32 11.486 1.321 -5.952 1.00 0.34 C ATOM 480 C PRO A 32 10.452 1.029 -7.041 1.00 0.37 C ATOM 481 O PRO A 32 10.296 -0.124 -7.430 1.00 0.60 O ATOM 482 CB PRO A 32 12.803 0.572 -6.198 1.00 0.39 C ATOM 483 CG PRO A 32 12.676 -0.673 -5.323 1.00 0.39 C ATOM 484 CD PRO A 32 11.906 -0.143 -4.116 1.00 0.31 C ATOM 0 HA PRO A 32 11.643 2.399 -5.977 1.00 0.34 H new ATOM 0 HB2 PRO A 32 12.926 0.312 -7.249 1.00 0.39 H new ATOM 0 HB3 PRO A 32 13.666 1.175 -5.915 1.00 0.39 H new ATOM 0 HG2 PRO A 32 12.137 -1.473 -5.830 1.00 0.39 H new ATOM 0 HG3 PRO A 32 13.650 -1.073 -5.041 1.00 0.39 H new ATOM 0 HD2 PRO A 32 11.347 -0.940 -3.625 1.00 0.31 H new ATOM 0 HD3 PRO A 32 12.582 0.277 -3.371 1.00 0.31 H new ATOM 492 N GLY A 33 9.748 2.078 -7.488 1.00 0.23 N ATOM 493 CA GLY A 33 8.820 2.089 -8.609 1.00 0.16 C ATOM 494 C GLY A 33 7.448 2.604 -8.166 1.00 0.21 C ATOM 495 O GLY A 33 6.554 2.790 -8.990 1.00 0.27 O ATOM 0 H GLY A 33 9.821 2.993 -7.044 1.00 0.23 H new ATOM 0 HA2 GLY A 33 9.212 2.721 -9.406 1.00 0.16 H new ATOM 0 HA3 GLY A 33 8.723 1.083 -9.018 1.00 0.16 H new ATOM 499 N VAL A 34 7.276 2.887 -6.870 1.00 0.20 N ATOM 500 CA VAL A 34 6.165 3.685 -6.373 1.00 0.19 C ATOM 501 C VAL A 34 6.252 5.132 -6.868 1.00 0.21 C ATOM 502 O VAL A 34 7.329 5.622 -7.203 1.00 0.29 O ATOM 503 CB VAL A 34 6.161 3.610 -4.842 1.00 0.20 C ATOM 504 CG1 VAL A 34 7.308 4.466 -4.287 1.00 0.28 C ATOM 505 CG2 VAL A 34 4.803 4.024 -4.257 1.00 0.27 C ATOM 0 H VAL A 34 7.910 2.565 -6.139 1.00 0.20 H new ATOM 0 HA VAL A 34 5.226 3.286 -6.757 1.00 0.19 H new ATOM 0 HB VAL A 34 6.320 2.575 -4.539 1.00 0.20 H new ATOM 0 HG11 VAL A 34 7.307 4.414 -3.198 1.00 0.28 H new ATOM 0 HG12 VAL A 34 8.258 4.091 -4.667 1.00 0.28 H new ATOM 0 HG13 VAL A 34 7.174 5.501 -4.601 1.00 0.28 H new ATOM 0 HG21 VAL A 34 4.840 3.958 -3.170 1.00 0.27 H new ATOM 0 HG22 VAL A 34 4.578 5.049 -4.551 1.00 0.27 H new ATOM 0 HG23 VAL A 34 4.026 3.359 -4.635 1.00 0.27 H new ATOM 515 N THR A 35 5.112 5.823 -6.869 1.00 0.23 N ATOM 516 CA THR A 35 5.000 7.261 -7.080 1.00 0.28 C ATOM 517 C THR A 35 4.309 7.923 -5.889 1.00 0.26 C ATOM 518 O THR A 35 4.888 8.813 -5.263 1.00 0.35 O ATOM 519 CB THR A 35 4.293 7.578 -8.411 1.00 0.37 C ATOM 520 OG1 THR A 35 4.015 6.383 -9.115 1.00 0.42 O ATOM 521 CG2 THR A 35 5.182 8.451 -9.302 1.00 0.40 C ATOM 0 H THR A 35 4.208 5.376 -6.717 1.00 0.23 H new ATOM 0 HA THR A 35 6.004 7.679 -7.152 1.00 0.28 H new ATOM 0 HB THR A 35 3.369 8.105 -8.175 1.00 0.37 H new ATOM 0 HG1 THR A 35 4.829 6.070 -9.563 1.00 0.42 H new ATOM 0 HG21 THR A 35 4.664 8.663 -10.237 1.00 0.40 H new ATOM 0 HG22 THR A 35 5.403 9.387 -8.789 1.00 0.40 H new ATOM 0 HG23 THR A 35 6.113 7.925 -9.514 1.00 0.40 H new ATOM 529 N ASP A 36 3.078 7.504 -5.564 1.00 0.22 N ATOM 530 CA ASP A 36 2.304 8.126 -4.492 1.00 0.23 C ATOM 531 C ASP A 36 1.555 7.096 -3.653 1.00 0.26 C ATOM 532 O ASP A 36 1.254 6.020 -4.155 1.00 0.53 O ATOM 533 CB ASP A 36 1.347 9.199 -5.022 1.00 0.47 C ATOM 534 CG ASP A 36 0.620 9.840 -3.848 1.00 1.63 C ATOM 535 OD1 ASP A 36 1.339 10.153 -2.869 1.00 2.11 O ATOM 536 OD2 ASP A 36 -0.626 9.902 -3.889 1.00 3.13 O ATOM 0 H ASP A 36 2.600 6.734 -6.032 1.00 0.22 H new ATOM 0 HA ASP A 36 3.025 8.619 -3.840 1.00 0.23 H new ATOM 0 HB2 ASP A 36 1.900 9.954 -5.580 1.00 0.47 H new ATOM 0 HB3 ASP A 36 0.629 8.755 -5.712 1.00 0.47 H new ATOM 541 N ALA A 37 1.267 7.439 -2.393 1.00 0.21 N ATOM 542 CA ALA A 37 0.467 6.673 -1.449 1.00 0.30 C ATOM 543 C ALA A 37 -0.616 7.586 -0.868 1.00 0.38 C ATOM 544 O ALA A 37 -0.289 8.674 -0.393 1.00 0.63 O ATOM 545 CB ALA A 37 1.381 6.171 -0.333 1.00 0.49 C ATOM 0 H ALA A 37 1.609 8.310 -1.988 1.00 0.21 H new ATOM 0 HA ALA A 37 -0.005 5.823 -1.943 1.00 0.30 H new ATOM 0 HB1 ALA A 37 0.797 5.594 0.384 1.00 0.49 H new ATOM 0 HB2 ALA A 37 2.161 5.539 -0.758 1.00 0.49 H new ATOM 0 HB3 ALA A 37 1.839 7.021 0.172 1.00 0.49 H new ATOM 551 N ASN A 38 -1.881 7.151 -0.880 1.00 0.27 N ATOM 552 CA ASN A 38 -3.038 7.939 -0.470 1.00 0.34 C ATOM 553 C ASN A 38 -4.031 7.040 0.281 1.00 0.32 C ATOM 554 O ASN A 38 -4.618 6.129 -0.303 1.00 0.30 O ATOM 555 CB ASN A 38 -3.682 8.594 -1.707 1.00 0.45 C ATOM 556 CG ASN A 38 -3.598 10.116 -1.647 1.00 0.69 C ATOM 557 OD1 ASN A 38 -4.400 10.747 -0.967 1.00 1.37 O ATOM 558 ND2 ASN A 38 -2.643 10.733 -2.337 1.00 0.87 N ATOM 0 H ASN A 38 -2.130 6.210 -1.186 1.00 0.27 H new ATOM 0 HA ASN A 38 -2.729 8.736 0.207 1.00 0.34 H new ATOM 0 HB2 ASN A 38 -3.184 8.237 -2.609 1.00 0.45 H new ATOM 0 HB3 ASN A 38 -4.726 8.290 -1.778 1.00 0.45 H new ATOM 0 HD21 ASN A 38 -2.568 11.750 -2.307 1.00 0.87 H new ATOM 0 HD22 ASN A 38 -1.986 10.189 -2.896 1.00 0.87 H new ATOM 565 N VAL A 39 -4.215 7.286 1.582 1.00 0.41 N ATOM 566 CA VAL A 39 -5.031 6.451 2.465 1.00 0.43 C ATOM 567 C VAL A 39 -6.529 6.787 2.342 1.00 0.49 C ATOM 568 O VAL A 39 -6.871 7.937 2.079 1.00 0.79 O ATOM 569 CB VAL A 39 -4.499 6.636 3.899 1.00 0.78 C ATOM 570 CG1 VAL A 39 -4.817 8.019 4.486 1.00 1.10 C ATOM 571 CG2 VAL A 39 -5.021 5.552 4.838 1.00 0.82 C ATOM 0 H VAL A 39 -3.794 8.084 2.057 1.00 0.41 H new ATOM 0 HA VAL A 39 -4.950 5.402 2.179 1.00 0.43 H new ATOM 0 HB VAL A 39 -3.415 6.551 3.818 1.00 0.78 H new ATOM 0 HG11 VAL A 39 -4.416 8.086 5.497 1.00 1.10 H new ATOM 0 HG12 VAL A 39 -4.364 8.791 3.864 1.00 1.10 H new ATOM 0 HG13 VAL A 39 -5.897 8.163 4.514 1.00 1.10 H new ATOM 0 HG21 VAL A 39 -4.624 5.716 5.840 1.00 0.82 H new ATOM 0 HG22 VAL A 39 -6.110 5.590 4.868 1.00 0.82 H new ATOM 0 HG23 VAL A 39 -4.702 4.574 4.477 1.00 0.82 H new ATOM 581 N ASN A 40 -7.430 5.805 2.532 1.00 0.34 N ATOM 582 CA ASN A 40 -8.874 6.006 2.467 1.00 0.43 C ATOM 583 C ASN A 40 -9.520 5.167 3.572 1.00 0.41 C ATOM 584 O ASN A 40 -10.273 4.219 3.337 1.00 0.33 O ATOM 585 CB ASN A 40 -9.407 5.657 1.064 1.00 0.44 C ATOM 586 CG ASN A 40 -9.596 6.899 0.198 1.00 1.64 C ATOM 587 OD1 ASN A 40 -10.204 7.878 0.622 1.00 1.91 O ATOM 588 ND2 ASN A 40 -9.105 6.866 -1.037 1.00 2.79 N ATOM 0 H ASN A 40 -7.164 4.842 2.737 1.00 0.34 H new ATOM 0 HA ASN A 40 -9.128 7.053 2.632 1.00 0.43 H new ATOM 0 HB2 ASN A 40 -8.714 4.975 0.572 1.00 0.44 H new ATOM 0 HB3 ASN A 40 -10.358 5.132 1.158 1.00 0.44 H new ATOM 0 HD21 ASN A 40 -9.230 7.666 -1.657 1.00 2.79 H new ATOM 0 HD22 ASN A 40 -8.604 6.040 -1.365 1.00 2.79 H new ATOM 595 N LEU A 41 -9.259 5.562 4.821 1.00 0.52 N ATOM 596 CA LEU A 41 -9.873 4.939 5.989 1.00 0.60 C ATOM 597 C LEU A 41 -11.393 5.094 5.999 1.00 0.67 C ATOM 598 O LEU A 41 -12.071 4.342 6.686 1.00 0.68 O ATOM 599 CB LEU A 41 -9.274 5.499 7.280 1.00 0.88 C ATOM 600 CG LEU A 41 -7.759 5.273 7.391 1.00 0.97 C ATOM 601 CD1 LEU A 41 -7.297 5.620 8.806 1.00 1.26 C ATOM 602 CD2 LEU A 41 -7.372 3.821 7.095 1.00 0.88 C ATOM 0 H LEU A 41 -8.617 6.322 5.047 1.00 0.52 H new ATOM 0 HA LEU A 41 -9.656 3.873 5.929 1.00 0.60 H new ATOM 0 HB2 LEU A 41 -9.481 6.568 7.335 1.00 0.88 H new ATOM 0 HB3 LEU A 41 -9.768 5.035 8.134 1.00 0.88 H new ATOM 0 HG LEU A 41 -7.277 5.914 6.653 1.00 0.97 H new ATOM 0 HD11 LEU A 41 -6.222 5.460 8.887 1.00 1.26 H new ATOM 0 HD12 LEU A 41 -7.526 6.665 9.018 1.00 1.26 H new ATOM 0 HD13 LEU A 41 -7.814 4.983 9.524 1.00 1.26 H new ATOM 0 HD21 LEU A 41 -6.292 3.707 7.185 1.00 0.88 H new ATOM 0 HD22 LEU A 41 -7.867 3.160 7.806 1.00 0.88 H new ATOM 0 HD23 LEU A 41 -7.681 3.561 6.083 1.00 0.88 H new ATOM 614 N ALA A 42 -11.928 6.009 5.187 1.00 0.78 N ATOM 615 CA ALA A 42 -13.352 6.142 4.921 1.00 0.90 C ATOM 616 C ALA A 42 -13.936 4.852 4.336 1.00 0.80 C ATOM 617 O ALA A 42 -15.152 4.732 4.190 1.00 1.06 O ATOM 618 CB ALA A 42 -13.559 7.296 3.934 1.00 1.06 C ATOM 0 H ALA A 42 -11.362 6.694 4.685 1.00 0.78 H new ATOM 0 HA ALA A 42 -13.867 6.343 5.860 1.00 0.90 H new ATOM 0 HB1 ALA A 42 -14.623 7.409 3.724 1.00 1.06 H new ATOM 0 HB2 ALA A 42 -13.175 8.219 4.368 1.00 1.06 H new ATOM 0 HB3 ALA A 42 -13.027 7.082 3.007 1.00 1.06 H new ATOM 624 N THR A 43 -13.081 3.917 3.915 1.00 0.53 N ATOM 625 CA THR A 43 -13.496 2.638 3.381 1.00 0.48 C ATOM 626 C THR A 43 -12.494 1.559 3.818 1.00 0.35 C ATOM 627 O THR A 43 -12.309 0.577 3.104 1.00 0.36 O ATOM 628 CB THR A 43 -13.604 2.814 1.855 1.00 0.65 C ATOM 629 OG1 THR A 43 -14.316 4.004 1.564 1.00 0.78 O ATOM 630 CG2 THR A 43 -14.346 1.682 1.155 1.00 0.73 C ATOM 0 H THR A 43 -12.069 4.039 3.940 1.00 0.53 H new ATOM 0 HA THR A 43 -14.465 2.308 3.757 1.00 0.48 H new ATOM 0 HB THR A 43 -12.577 2.833 1.491 1.00 0.65 H new ATOM 0 HG1 THR A 43 -14.383 4.116 0.593 1.00 0.78 H new ATOM 0 HG21 THR A 43 -14.381 1.878 0.083 1.00 0.73 H new ATOM 0 HG22 THR A 43 -13.827 0.741 1.335 1.00 0.73 H new ATOM 0 HG23 THR A 43 -15.362 1.617 1.545 1.00 0.73 H new ATOM 638 N GLU A 44 -11.819 1.759 4.963 1.00 0.34 N ATOM 639 CA GLU A 44 -10.785 0.879 5.494 1.00 0.34 C ATOM 640 C GLU A 44 -9.926 0.293 4.371 1.00 0.34 C ATOM 641 O GLU A 44 -9.883 -0.916 4.146 1.00 0.51 O ATOM 642 CB GLU A 44 -11.379 -0.202 6.406 1.00 0.50 C ATOM 643 CG GLU A 44 -12.079 0.394 7.636 1.00 0.54 C ATOM 644 CD GLU A 44 -13.558 0.643 7.376 1.00 1.72 C ATOM 645 OE1 GLU A 44 -14.323 -0.333 7.522 1.00 2.07 O ATOM 646 OE2 GLU A 44 -13.893 1.793 7.024 1.00 3.27 O ATOM 0 H GLU A 44 -11.991 2.569 5.559 1.00 0.34 H new ATOM 0 HA GLU A 44 -10.122 1.479 6.118 1.00 0.34 H new ATOM 0 HB2 GLU A 44 -12.092 -0.801 5.839 1.00 0.50 H new ATOM 0 HB3 GLU A 44 -10.586 -0.875 6.732 1.00 0.50 H new ATOM 0 HG2 GLU A 44 -11.967 -0.284 8.482 1.00 0.54 H new ATOM 0 HG3 GLU A 44 -11.595 1.331 7.912 1.00 0.54 H new ATOM 653 N THR A 45 -9.285 1.177 3.613 1.00 0.43 N ATOM 654 CA THR A 45 -8.561 0.817 2.410 1.00 0.55 C ATOM 655 C THR A 45 -7.526 1.905 2.171 1.00 0.42 C ATOM 656 O THR A 45 -7.666 3.023 2.670 1.00 0.31 O ATOM 657 CB THR A 45 -9.601 0.682 1.275 1.00 0.68 C ATOM 658 OG1 THR A 45 -10.185 -0.601 1.349 1.00 1.02 O ATOM 659 CG2 THR A 45 -9.114 0.930 -0.158 1.00 0.56 C ATOM 0 H THR A 45 -9.257 2.175 3.824 1.00 0.43 H new ATOM 0 HA THR A 45 -8.029 -0.132 2.477 1.00 0.55 H new ATOM 0 HB THR A 45 -10.308 1.491 1.456 1.00 0.68 H new ATOM 0 HG1 THR A 45 -10.135 -0.931 2.271 1.00 1.02 H new ATOM 0 HG21 THR A 45 -9.945 0.802 -0.852 1.00 0.56 H new ATOM 0 HG22 THR A 45 -8.726 1.945 -0.240 1.00 0.56 H new ATOM 0 HG23 THR A 45 -8.325 0.219 -0.402 1.00 0.56 H new ATOM 667 N VAL A 46 -6.472 1.581 1.428 1.00 0.48 N ATOM 668 CA VAL A 46 -5.515 2.578 0.985 1.00 0.39 C ATOM 669 C VAL A 46 -5.200 2.352 -0.492 1.00 0.40 C ATOM 670 O VAL A 46 -5.406 1.251 -1.009 1.00 0.47 O ATOM 671 CB VAL A 46 -4.308 2.591 1.936 1.00 0.70 C ATOM 672 CG1 VAL A 46 -3.836 1.193 2.341 1.00 1.17 C ATOM 673 CG2 VAL A 46 -3.127 3.366 1.362 1.00 0.49 C ATOM 0 H VAL A 46 -6.262 0.631 1.121 1.00 0.48 H new ATOM 0 HA VAL A 46 -5.921 3.588 1.038 1.00 0.39 H new ATOM 0 HB VAL A 46 -4.672 3.097 2.830 1.00 0.70 H new ATOM 0 HG11 VAL A 46 -2.982 1.278 3.012 1.00 1.17 H new ATOM 0 HG12 VAL A 46 -4.646 0.668 2.848 1.00 1.17 H new ATOM 0 HG13 VAL A 46 -3.544 0.635 1.451 1.00 1.17 H new ATOM 0 HG21 VAL A 46 -2.299 3.346 2.071 1.00 0.49 H new ATOM 0 HG22 VAL A 46 -2.812 2.908 0.424 1.00 0.49 H new ATOM 0 HG23 VAL A 46 -3.424 4.399 1.180 1.00 0.49 H new ATOM 683 N ASN A 47 -4.787 3.428 -1.173 1.00 0.33 N ATOM 684 CA ASN A 47 -4.466 3.449 -2.587 1.00 0.32 C ATOM 685 C ASN A 47 -3.009 3.854 -2.765 1.00 0.27 C ATOM 686 O ASN A 47 -2.507 4.676 -2.001 1.00 0.29 O ATOM 687 CB ASN A 47 -5.410 4.418 -3.307 1.00 0.39 C ATOM 688 CG ASN A 47 -5.144 4.492 -4.809 1.00 1.13 C ATOM 689 OD1 ASN A 47 -5.819 3.837 -5.593 1.00 2.58 O ATOM 690 ND2 ASN A 47 -4.184 5.310 -5.232 1.00 0.78 N ATOM 0 H ASN A 47 -4.666 4.338 -0.728 1.00 0.33 H new ATOM 0 HA ASN A 47 -4.600 2.459 -3.022 1.00 0.32 H new ATOM 0 HB2 ASN A 47 -6.441 4.106 -3.140 1.00 0.39 H new ATOM 0 HB3 ASN A 47 -5.303 5.412 -2.874 1.00 0.39 H new ATOM 0 HD21 ASN A 47 -3.996 5.403 -6.230 1.00 0.78 H new ATOM 0 HD22 ASN A 47 -3.636 5.845 -4.558 1.00 0.78 H new ATOM 697 N VAL A 48 -2.338 3.305 -3.774 1.00 0.25 N ATOM 698 CA VAL A 48 -0.951 3.606 -4.084 1.00 0.23 C ATOM 699 C VAL A 48 -0.759 3.568 -5.599 1.00 0.21 C ATOM 700 O VAL A 48 -1.264 2.663 -6.265 1.00 0.23 O ATOM 701 CB VAL A 48 -0.026 2.669 -3.283 1.00 0.23 C ATOM 702 CG1 VAL A 48 -0.307 1.190 -3.567 1.00 0.22 C ATOM 703 CG2 VAL A 48 1.464 2.941 -3.516 1.00 0.27 C ATOM 0 H VAL A 48 -2.755 2.625 -4.410 1.00 0.25 H new ATOM 0 HA VAL A 48 -0.676 4.614 -3.774 1.00 0.23 H new ATOM 0 HB VAL A 48 -0.256 2.888 -2.240 1.00 0.23 H new ATOM 0 HG11 VAL A 48 0.371 0.571 -2.979 1.00 0.22 H new ATOM 0 HG12 VAL A 48 -1.337 0.957 -3.298 1.00 0.22 H new ATOM 0 HG13 VAL A 48 -0.155 0.988 -4.627 1.00 0.22 H new ATOM 0 HG21 VAL A 48 2.058 2.246 -2.922 1.00 0.27 H new ATOM 0 HG22 VAL A 48 1.698 2.807 -4.572 1.00 0.27 H new ATOM 0 HG23 VAL A 48 1.698 3.964 -3.220 1.00 0.27 H new ATOM 713 N ILE A 49 -0.066 4.576 -6.138 1.00 0.21 N ATOM 714 CA ILE A 49 0.320 4.670 -7.536 1.00 0.19 C ATOM 715 C ILE A 49 1.736 4.121 -7.646 1.00 0.21 C ATOM 716 O ILE A 49 2.617 4.556 -6.897 1.00 0.33 O ATOM 717 CB ILE A 49 0.221 6.121 -8.050 1.00 0.23 C ATOM 718 CG1 ILE A 49 -1.224 6.632 -7.908 1.00 0.33 C ATOM 719 CG2 ILE A 49 0.642 6.196 -9.528 1.00 0.39 C ATOM 720 CD1 ILE A 49 -1.398 8.105 -8.288 1.00 1.11 C ATOM 0 H ILE A 49 0.250 5.374 -5.587 1.00 0.21 H new ATOM 0 HA ILE A 49 -0.356 4.089 -8.163 1.00 0.19 H new ATOM 0 HB ILE A 49 0.889 6.744 -7.455 1.00 0.23 H new ATOM 0 HG12 ILE A 49 -1.877 6.025 -8.535 1.00 0.33 H new ATOM 0 HG13 ILE A 49 -1.550 6.491 -6.877 1.00 0.33 H new ATOM 0 HG21 ILE A 49 0.567 7.226 -9.876 1.00 0.39 H new ATOM 0 HG22 ILE A 49 1.671 5.853 -9.631 1.00 0.39 H new ATOM 0 HG23 ILE A 49 -0.013 5.562 -10.126 1.00 0.39 H new ATOM 0 HD11 ILE A 49 -2.442 8.392 -8.162 1.00 1.11 H new ATOM 0 HD12 ILE A 49 -0.772 8.723 -7.645 1.00 1.11 H new ATOM 0 HD13 ILE A 49 -1.104 8.250 -9.328 1.00 1.11 H new ATOM 732 N TYR A 50 1.952 3.176 -8.564 1.00 0.16 N ATOM 733 CA TYR A 50 3.261 2.597 -8.823 1.00 0.16 C ATOM 734 C TYR A 50 3.376 2.168 -10.283 1.00 0.16 C ATOM 735 O TYR A 50 2.379 2.183 -11.012 1.00 0.17 O ATOM 736 CB TYR A 50 3.521 1.415 -7.877 1.00 0.18 C ATOM 737 CG TYR A 50 2.430 0.354 -7.829 1.00 0.21 C ATOM 738 CD1 TYR A 50 2.147 -0.432 -8.964 1.00 1.65 C ATOM 739 CD2 TYR A 50 1.763 0.087 -6.620 1.00 1.76 C ATOM 740 CE1 TYR A 50 1.186 -1.453 -8.896 1.00 1.65 C ATOM 741 CE2 TYR A 50 0.865 -0.993 -6.531 1.00 1.77 C ATOM 742 CZ TYR A 50 0.593 -1.775 -7.667 1.00 0.29 C ATOM 743 OH TYR A 50 -0.104 -2.942 -7.546 1.00 0.34 O ATOM 0 H TYR A 50 1.212 2.791 -9.151 1.00 0.16 H new ATOM 0 HA TYR A 50 4.022 3.354 -8.634 1.00 0.16 H new ATOM 0 HB2 TYR A 50 4.455 0.936 -8.172 1.00 0.18 H new ATOM 0 HB3 TYR A 50 3.667 1.805 -6.870 1.00 0.18 H new ATOM 0 HD1 TYR A 50 2.672 -0.248 -9.890 1.00 1.65 H new ATOM 0 HD2 TYR A 50 1.940 0.712 -5.758 1.00 1.76 H new ATOM 0 HE1 TYR A 50 0.904 -1.990 -9.790 1.00 1.65 H new ATOM 0 HE2 TYR A 50 0.385 -1.221 -5.591 1.00 1.77 H new ATOM 0 HH TYR A 50 -0.453 -3.021 -6.634 1.00 0.34 H new ATOM 753 N ASP A 51 4.590 1.773 -10.690 1.00 0.20 N ATOM 754 CA ASP A 51 4.907 1.404 -12.056 1.00 0.20 C ATOM 755 C ASP A 51 5.120 -0.109 -12.199 1.00 0.25 C ATOM 756 O ASP A 51 6.031 -0.641 -11.559 1.00 0.30 O ATOM 757 CB ASP A 51 6.160 2.156 -12.491 1.00 0.24 C ATOM 758 CG ASP A 51 6.327 1.980 -13.991 1.00 0.35 C ATOM 759 OD1 ASP A 51 6.652 0.838 -14.379 1.00 1.92 O ATOM 760 OD2 ASP A 51 6.049 2.953 -14.724 1.00 1.94 O ATOM 0 H ASP A 51 5.388 1.703 -10.058 1.00 0.20 H new ATOM 0 HA ASP A 51 4.066 1.674 -12.695 1.00 0.20 H new ATOM 0 HB2 ASP A 51 6.074 3.213 -12.240 1.00 0.24 H new ATOM 0 HB3 ASP A 51 7.034 1.773 -11.964 1.00 0.24 H new ATOM 765 N PRO A 52 4.354 -0.805 -13.061 1.00 0.35 N ATOM 766 CA PRO A 52 4.409 -2.252 -13.240 1.00 0.47 C ATOM 767 C PRO A 52 5.652 -2.727 -14.005 1.00 0.49 C ATOM 768 O PRO A 52 5.637 -3.822 -14.564 1.00 0.81 O ATOM 769 CB PRO A 52 3.110 -2.598 -13.975 1.00 0.62 C ATOM 770 CG PRO A 52 2.908 -1.380 -14.870 1.00 0.60 C ATOM 771 CD PRO A 52 3.380 -0.234 -13.975 1.00 0.44 C ATOM 0 HA PRO A 52 4.494 -2.764 -12.281 1.00 0.47 H new ATOM 0 HB2 PRO A 52 3.203 -3.517 -14.554 1.00 0.62 H new ATOM 0 HB3 PRO A 52 2.278 -2.738 -13.285 1.00 0.62 H new ATOM 0 HG2 PRO A 52 3.494 -1.448 -15.787 1.00 0.60 H new ATOM 0 HG3 PRO A 52 1.866 -1.262 -15.166 1.00 0.60 H new ATOM 0 HD2 PRO A 52 3.825 0.565 -14.568 1.00 0.44 H new ATOM 0 HD3 PRO A 52 2.544 0.203 -13.429 1.00 0.44 H new ATOM 779 N ALA A 53 6.732 -1.943 -14.017 1.00 0.28 N ATOM 780 CA ALA A 53 8.021 -2.368 -14.547 1.00 0.34 C ATOM 781 C ALA A 53 8.841 -2.919 -13.386 1.00 0.33 C ATOM 782 O ALA A 53 9.395 -4.013 -13.461 1.00 0.42 O ATOM 783 CB ALA A 53 8.734 -1.191 -15.222 1.00 0.42 C ATOM 0 H ALA A 53 6.732 -0.989 -13.656 1.00 0.28 H new ATOM 0 HA ALA A 53 7.890 -3.140 -15.305 1.00 0.34 H new ATOM 0 HB1 ALA A 53 9.695 -1.524 -15.613 1.00 0.42 H new ATOM 0 HB2 ALA A 53 8.120 -0.815 -16.040 1.00 0.42 H new ATOM 0 HB3 ALA A 53 8.894 -0.396 -14.493 1.00 0.42 H new ATOM 789 N GLU A 54 8.882 -2.140 -12.304 1.00 0.30 N ATOM 790 CA GLU A 54 9.572 -2.458 -11.066 1.00 0.35 C ATOM 791 C GLU A 54 8.589 -2.994 -10.021 1.00 0.36 C ATOM 792 O GLU A 54 8.844 -4.001 -9.363 1.00 0.58 O ATOM 793 CB GLU A 54 10.227 -1.173 -10.552 1.00 0.36 C ATOM 794 CG GLU A 54 11.419 -0.731 -11.408 1.00 0.56 C ATOM 795 CD GLU A 54 12.281 0.274 -10.651 1.00 1.50 C ATOM 796 OE1 GLU A 54 11.784 1.401 -10.433 1.00 2.71 O ATOM 797 OE2 GLU A 54 13.417 -0.105 -10.295 1.00 2.34 O ATOM 0 H GLU A 54 8.414 -1.234 -12.271 1.00 0.30 H new ATOM 0 HA GLU A 54 10.322 -3.228 -11.246 1.00 0.35 H new ATOM 0 HB2 GLU A 54 9.485 -0.375 -10.531 1.00 0.36 H new ATOM 0 HB3 GLU A 54 10.560 -1.326 -9.525 1.00 0.36 H new ATOM 0 HG2 GLU A 54 12.019 -1.599 -11.682 1.00 0.56 H new ATOM 0 HG3 GLU A 54 11.061 -0.285 -12.336 1.00 0.56 H new ATOM 804 N THR A 55 7.480 -2.280 -9.838 1.00 0.33 N ATOM 805 CA THR A 55 6.566 -2.396 -8.721 1.00 0.30 C ATOM 806 C THR A 55 5.205 -2.973 -9.070 1.00 0.36 C ATOM 807 O THR A 55 4.522 -2.490 -9.965 1.00 0.68 O ATOM 808 CB THR A 55 6.398 -1.020 -8.107 1.00 0.62 C ATOM 809 OG1 THR A 55 7.648 -0.472 -7.808 1.00 0.97 O ATOM 810 CG2 THR A 55 5.678 -1.034 -6.781 1.00 0.63 C ATOM 0 H THR A 55 7.186 -1.568 -10.506 1.00 0.33 H new ATOM 0 HA THR A 55 7.006 -3.108 -8.023 1.00 0.30 H new ATOM 0 HB THR A 55 5.830 -0.456 -8.847 1.00 0.62 H new ATOM 0 HG1 THR A 55 8.292 -1.193 -7.651 1.00 0.97 H new ATOM 0 HG21 THR A 55 5.594 -0.016 -6.402 1.00 0.63 H new ATOM 0 HG22 THR A 55 4.681 -1.455 -6.913 1.00 0.63 H new ATOM 0 HG23 THR A 55 6.238 -1.641 -6.070 1.00 0.63 H new ATOM 818 N GLY A 56 4.747 -3.929 -8.266 1.00 0.33 N ATOM 819 CA GLY A 56 3.358 -4.311 -8.274 1.00 0.70 C ATOM 820 C GLY A 56 3.013 -4.911 -6.926 1.00 0.42 C ATOM 821 O GLY A 56 3.885 -5.074 -6.067 1.00 0.32 O ATOM 0 H GLY A 56 5.326 -4.447 -7.605 1.00 0.33 H new ATOM 0 HA2 GLY A 56 2.729 -3.444 -8.474 1.00 0.70 H new ATOM 0 HA3 GLY A 56 3.169 -5.033 -9.069 1.00 0.70 H new ATOM 825 N THR A 57 1.734 -5.256 -6.782 1.00 0.40 N ATOM 826 CA THR A 57 1.154 -5.983 -5.667 1.00 0.33 C ATOM 827 C THR A 57 2.143 -7.012 -5.105 1.00 0.31 C ATOM 828 O THR A 57 2.401 -7.020 -3.910 1.00 0.37 O ATOM 829 CB THR A 57 -0.215 -6.546 -6.076 1.00 0.37 C ATOM 830 OG1 THR A 57 -0.786 -7.253 -5.006 1.00 0.73 O ATOM 831 CG2 THR A 57 -0.219 -7.395 -7.352 1.00 0.68 C ATOM 0 H THR A 57 1.037 -5.018 -7.488 1.00 0.40 H new ATOM 0 HA THR A 57 0.963 -5.311 -4.831 1.00 0.33 H new ATOM 0 HB THR A 57 -0.822 -5.675 -6.323 1.00 0.37 H new ATOM 0 HG1 THR A 57 -0.173 -7.961 -4.717 1.00 0.73 H new ATOM 0 HG21 THR A 57 -1.232 -7.744 -7.553 1.00 0.68 H new ATOM 0 HG22 THR A 57 0.131 -6.793 -8.191 1.00 0.68 H new ATOM 0 HG23 THR A 57 0.441 -8.252 -7.221 1.00 0.68 H new ATOM 839 N ALA A 58 2.769 -7.814 -5.972 1.00 0.42 N ATOM 840 CA ALA A 58 3.827 -8.754 -5.616 1.00 0.42 C ATOM 841 C ALA A 58 4.834 -8.185 -4.604 1.00 0.36 C ATOM 842 O ALA A 58 5.058 -8.758 -3.540 1.00 0.41 O ATOM 843 CB ALA A 58 4.556 -9.157 -6.902 1.00 0.47 C ATOM 0 H ALA A 58 2.545 -7.825 -6.967 1.00 0.42 H new ATOM 0 HA ALA A 58 3.363 -9.613 -5.131 1.00 0.42 H new ATOM 0 HB1 ALA A 58 5.353 -9.861 -6.663 1.00 0.47 H new ATOM 0 HB2 ALA A 58 3.851 -9.627 -7.588 1.00 0.47 H new ATOM 0 HB3 ALA A 58 4.983 -8.271 -7.371 1.00 0.47 H new ATOM 849 N ALA A 59 5.477 -7.072 -4.965 1.00 0.31 N ATOM 850 CA ALA A 59 6.512 -6.445 -4.161 1.00 0.28 C ATOM 851 C ALA A 59 5.863 -5.774 -2.961 1.00 0.28 C ATOM 852 O ALA A 59 6.397 -5.783 -1.850 1.00 0.31 O ATOM 853 CB ALA A 59 7.280 -5.447 -5.030 1.00 0.39 C ATOM 0 H ALA A 59 5.286 -6.579 -5.837 1.00 0.31 H new ATOM 0 HA ALA A 59 7.223 -7.184 -3.791 1.00 0.28 H new ATOM 0 HB1 ALA A 59 8.059 -4.971 -4.435 1.00 0.39 H new ATOM 0 HB2 ALA A 59 7.734 -5.971 -5.871 1.00 0.39 H new ATOM 0 HB3 ALA A 59 6.594 -4.687 -5.404 1.00 0.39 H new ATOM 859 N ILE A 60 4.695 -5.180 -3.218 1.00 0.29 N ATOM 860 CA ILE A 60 3.917 -4.505 -2.211 1.00 0.27 C ATOM 861 C ILE A 60 3.647 -5.456 -1.037 1.00 0.16 C ATOM 862 O ILE A 60 4.143 -5.178 0.048 1.00 0.24 O ATOM 863 CB ILE A 60 2.686 -3.845 -2.873 1.00 0.41 C ATOM 864 CG1 ILE A 60 2.963 -2.373 -3.211 1.00 0.71 C ATOM 865 CG2 ILE A 60 1.397 -3.931 -2.059 1.00 0.46 C ATOM 866 CD1 ILE A 60 3.709 -2.203 -4.531 1.00 0.87 C ATOM 0 H ILE A 60 4.270 -5.162 -4.145 1.00 0.29 H new ATOM 0 HA ILE A 60 4.459 -3.676 -1.756 1.00 0.27 H new ATOM 0 HB ILE A 60 2.524 -4.427 -3.780 1.00 0.41 H new ATOM 0 HG12 ILE A 60 2.018 -1.832 -3.260 1.00 0.71 H new ATOM 0 HG13 ILE A 60 3.547 -1.924 -2.408 1.00 0.71 H new ATOM 0 HG21 ILE A 60 0.590 -3.441 -2.603 1.00 0.46 H new ATOM 0 HG22 ILE A 60 1.140 -4.977 -1.893 1.00 0.46 H new ATOM 0 HG23 ILE A 60 1.540 -3.436 -1.098 1.00 0.46 H new ATOM 0 HD11 ILE A 60 3.878 -1.143 -4.720 1.00 0.87 H new ATOM 0 HD12 ILE A 60 4.668 -2.719 -4.476 1.00 0.87 H new ATOM 0 HD13 ILE A 60 3.115 -2.626 -5.342 1.00 0.87 H new ATOM 878 N GLN A 61 2.957 -6.591 -1.237 1.00 0.15 N ATOM 879 CA GLN A 61 2.678 -7.564 -0.179 1.00 0.22 C ATOM 880 C GLN A 61 3.934 -7.828 0.644 1.00 0.27 C ATOM 881 O GLN A 61 3.903 -7.737 1.864 1.00 0.31 O ATOM 882 CB GLN A 61 2.226 -8.922 -0.726 1.00 0.37 C ATOM 883 CG GLN A 61 0.739 -9.114 -1.032 1.00 0.48 C ATOM 884 CD GLN A 61 0.319 -8.485 -2.349 1.00 0.71 C ATOM 885 OE1 GLN A 61 0.340 -9.127 -3.398 1.00 1.47 O ATOM 886 NE2 GLN A 61 -0.088 -7.225 -2.312 1.00 0.44 N ATOM 0 H GLN A 61 2.576 -6.857 -2.145 1.00 0.15 H new ATOM 0 HA GLN A 61 1.880 -7.126 0.420 1.00 0.22 H new ATOM 0 HB2 GLN A 61 2.783 -9.115 -1.643 1.00 0.37 H new ATOM 0 HB3 GLN A 61 2.520 -9.686 -0.007 1.00 0.37 H new ATOM 0 HG2 GLN A 61 0.513 -10.180 -1.056 1.00 0.48 H new ATOM 0 HG3 GLN A 61 0.149 -8.682 -0.224 1.00 0.48 H new ATOM 0 HE21 GLN A 61 -0.095 -6.717 -1.428 1.00 0.44 H new ATOM 0 HE22 GLN A 61 -0.395 -6.763 -3.168 1.00 0.44 H new ATOM 895 N GLU A 62 5.026 -8.169 -0.041 1.00 0.31 N ATOM 896 CA GLU A 62 6.309 -8.454 0.581 1.00 0.36 C ATOM 897 C GLU A 62 6.689 -7.424 1.639 1.00 0.37 C ATOM 898 O GLU A 62 7.006 -7.773 2.776 1.00 0.45 O ATOM 899 CB GLU A 62 7.376 -8.586 -0.525 1.00 0.37 C ATOM 900 CG GLU A 62 8.303 -9.794 -0.347 1.00 0.48 C ATOM 901 CD GLU A 62 9.358 -9.538 0.721 1.00 1.29 C ATOM 902 OE1 GLU A 62 9.936 -8.428 0.683 1.00 2.54 O ATOM 903 OE2 GLU A 62 9.591 -10.432 1.557 1.00 1.77 O ATOM 0 H GLU A 62 5.039 -8.255 -1.057 1.00 0.31 H new ATOM 0 HA GLU A 62 6.239 -9.397 1.122 1.00 0.36 H new ATOM 0 HB2 GLU A 62 6.877 -8.661 -1.491 1.00 0.37 H new ATOM 0 HB3 GLU A 62 7.978 -7.678 -0.547 1.00 0.37 H new ATOM 0 HG2 GLU A 62 7.713 -10.669 -0.074 1.00 0.48 H new ATOM 0 HG3 GLU A 62 8.791 -10.021 -1.295 1.00 0.48 H new ATOM 910 N LYS A 63 6.639 -6.139 1.287 1.00 0.32 N ATOM 911 CA LYS A 63 6.875 -5.114 2.278 1.00 0.30 C ATOM 912 C LYS A 63 5.718 -5.023 3.278 1.00 0.21 C ATOM 913 O LYS A 63 5.976 -4.992 4.482 1.00 0.20 O ATOM 914 CB LYS A 63 7.230 -3.792 1.591 1.00 0.36 C ATOM 915 CG LYS A 63 8.702 -3.414 1.835 1.00 0.48 C ATOM 916 CD LYS A 63 9.672 -4.435 1.208 1.00 0.58 C ATOM 917 CE LYS A 63 10.492 -5.237 2.233 1.00 0.87 C ATOM 918 NZ LYS A 63 11.185 -6.370 1.588 1.00 1.68 N ATOM 0 H LYS A 63 6.442 -5.799 0.346 1.00 0.32 H new ATOM 0 HA LYS A 63 7.740 -5.383 2.884 1.00 0.30 H new ATOM 0 HB2 LYS A 63 7.046 -3.875 0.520 1.00 0.36 H new ATOM 0 HB3 LYS A 63 6.582 -3.000 1.965 1.00 0.36 H new ATOM 0 HG2 LYS A 63 8.896 -2.426 1.418 1.00 0.48 H new ATOM 0 HG3 LYS A 63 8.887 -3.350 2.907 1.00 0.48 H new ATOM 0 HD2 LYS A 63 9.102 -5.130 0.592 1.00 0.58 H new ATOM 0 HD3 LYS A 63 10.357 -3.908 0.544 1.00 0.58 H new ATOM 0 HE2 LYS A 63 11.222 -4.584 2.710 1.00 0.87 H new ATOM 0 HE3 LYS A 63 9.835 -5.608 3.019 1.00 0.87 H new ATOM 0 HZ1 LYS A 63 11.810 -6.833 2.278 1.00 1.68 H new ATOM 0 HZ2 LYS A 63 10.483 -7.055 1.242 1.00 1.68 H new ATOM 0 HZ3 LYS A 63 11.751 -6.021 0.788 1.00 1.68 H new ATOM 932 N ILE A 64 4.465 -4.979 2.812 1.00 0.22 N ATOM 933 CA ILE A 64 3.292 -4.816 3.656 1.00 0.21 C ATOM 934 C ILE A 64 3.325 -5.813 4.832 1.00 0.21 C ATOM 935 O ILE A 64 3.077 -5.441 5.981 1.00 0.27 O ATOM 936 CB ILE A 64 1.999 -4.969 2.837 1.00 0.21 C ATOM 937 CG1 ILE A 64 1.785 -3.857 1.800 1.00 0.25 C ATOM 938 CG2 ILE A 64 0.807 -4.977 3.796 1.00 0.26 C ATOM 939 CD1 ILE A 64 1.600 -2.476 2.410 1.00 0.38 C ATOM 0 H ILE A 64 4.241 -5.058 1.820 1.00 0.22 H new ATOM 0 HA ILE A 64 3.307 -3.807 4.068 1.00 0.21 H new ATOM 0 HB ILE A 64 2.088 -5.904 2.284 1.00 0.21 H new ATOM 0 HG12 ILE A 64 2.640 -3.834 1.124 1.00 0.25 H new ATOM 0 HG13 ILE A 64 0.909 -4.098 1.198 1.00 0.25 H new ATOM 0 HG21 ILE A 64 -0.117 -5.085 3.227 1.00 0.26 H new ATOM 0 HG22 ILE A 64 0.905 -5.811 4.491 1.00 0.26 H new ATOM 0 HG23 ILE A 64 0.782 -4.041 4.354 1.00 0.26 H new ATOM 0 HD11 ILE A 64 1.454 -1.744 1.616 1.00 0.38 H new ATOM 0 HD12 ILE A 64 0.728 -2.481 3.063 1.00 0.38 H new ATOM 0 HD13 ILE A 64 2.485 -2.212 2.989 1.00 0.38 H new ATOM 951 N GLU A 65 3.675 -7.073 4.550 1.00 0.20 N ATOM 952 CA GLU A 65 3.851 -8.101 5.562 1.00 0.21 C ATOM 953 C GLU A 65 4.778 -7.594 6.668 1.00 0.27 C ATOM 954 O GLU A 65 4.422 -7.613 7.845 1.00 0.39 O ATOM 955 CB GLU A 65 4.372 -9.370 4.879 1.00 0.24 C ATOM 956 CG GLU A 65 3.221 -10.163 4.239 1.00 0.31 C ATOM 957 CD GLU A 65 2.512 -11.064 5.246 1.00 0.38 C ATOM 958 OE1 GLU A 65 3.221 -11.896 5.854 1.00 1.33 O ATOM 959 OE2 GLU A 65 1.278 -10.918 5.378 1.00 1.59 O ATOM 0 H GLU A 65 3.844 -7.403 3.600 1.00 0.20 H new ATOM 0 HA GLU A 65 2.903 -8.343 6.043 1.00 0.21 H new ATOM 0 HB2 GLU A 65 5.103 -9.103 4.116 1.00 0.24 H new ATOM 0 HB3 GLU A 65 4.887 -9.995 5.609 1.00 0.24 H new ATOM 0 HG2 GLU A 65 2.501 -9.469 3.805 1.00 0.31 H new ATOM 0 HG3 GLU A 65 3.611 -10.770 3.422 1.00 0.31 H new ATOM 966 N LYS A 66 5.960 -7.096 6.301 1.00 0.27 N ATOM 967 CA LYS A 66 6.935 -6.607 7.262 1.00 0.41 C ATOM 968 C LYS A 66 6.546 -5.292 7.927 1.00 0.39 C ATOM 969 O LYS A 66 6.936 -5.060 9.069 1.00 0.49 O ATOM 970 CB LYS A 66 8.322 -6.537 6.635 1.00 0.54 C ATOM 971 CG LYS A 66 9.412 -6.644 7.723 1.00 1.03 C ATOM 972 CD LYS A 66 10.545 -7.623 7.392 1.00 1.33 C ATOM 973 CE LYS A 66 11.511 -7.065 6.340 1.00 2.47 C ATOM 974 NZ LYS A 66 12.664 -7.969 6.137 1.00 3.34 N ATOM 0 H LYS A 66 6.263 -7.023 5.330 1.00 0.27 H new ATOM 0 HA LYS A 66 6.955 -7.336 8.072 1.00 0.41 H new ATOM 0 HB2 LYS A 66 8.442 -7.343 5.911 1.00 0.54 H new ATOM 0 HB3 LYS A 66 8.434 -5.600 6.090 1.00 0.54 H new ATOM 0 HG2 LYS A 66 9.840 -5.655 7.890 1.00 1.03 H new ATOM 0 HG3 LYS A 66 8.945 -6.951 8.659 1.00 1.03 H new ATOM 0 HD2 LYS A 66 11.098 -7.856 8.302 1.00 1.33 H new ATOM 0 HD3 LYS A 66 10.119 -8.559 7.030 1.00 1.33 H new ATOM 0 HE2 LYS A 66 10.984 -6.927 5.396 1.00 2.47 H new ATOM 0 HE3 LYS A 66 11.866 -6.083 6.654 1.00 2.47 H new ATOM 0 HZ1 LYS A 66 13.300 -7.565 5.420 1.00 3.34 H new ATOM 0 HZ2 LYS A 66 13.179 -8.081 7.033 1.00 3.34 H new ATOM 0 HZ3 LYS A 66 12.324 -8.898 5.815 1.00 3.34 H new ATOM 988 N LEU A 67 5.778 -4.437 7.245 1.00 0.33 N ATOM 989 CA LEU A 67 5.116 -3.327 7.912 1.00 0.37 C ATOM 990 C LEU A 67 4.281 -3.836 9.098 1.00 0.38 C ATOM 991 O LEU A 67 4.074 -3.092 10.054 1.00 0.38 O ATOM 992 CB LEU A 67 4.275 -2.533 6.901 1.00 0.34 C ATOM 993 CG LEU A 67 5.040 -1.457 6.114 1.00 0.38 C ATOM 994 CD1 LEU A 67 5.589 -0.366 7.036 1.00 0.94 C ATOM 995 CD2 LEU A 67 6.152 -1.970 5.201 1.00 0.55 C ATOM 0 H LEU A 67 5.604 -4.496 6.242 1.00 0.33 H new ATOM 0 HA LEU A 67 5.864 -2.647 8.319 1.00 0.37 H new ATOM 0 HB2 LEU A 67 3.832 -3.233 6.192 1.00 0.34 H new ATOM 0 HB3 LEU A 67 3.452 -2.055 7.433 1.00 0.34 H new ATOM 0 HG LEU A 67 4.283 -1.042 5.449 1.00 0.38 H new ATOM 0 HD11 LEU A 67 6.123 0.376 6.443 1.00 0.94 H new ATOM 0 HD12 LEU A 67 4.764 0.115 7.562 1.00 0.94 H new ATOM 0 HD13 LEU A 67 6.271 -0.811 7.760 1.00 0.94 H new ATOM 0 HD21 LEU A 67 6.625 -1.128 4.695 1.00 0.55 H new ATOM 0 HD22 LEU A 67 6.896 -2.500 5.796 1.00 0.55 H new ATOM 0 HD23 LEU A 67 5.730 -2.648 4.460 1.00 0.55 H new ATOM 1007 N GLY A 68 3.851 -5.103 9.059 1.00 0.38 N ATOM 1008 CA GLY A 68 3.311 -5.826 10.201 1.00 0.30 C ATOM 1009 C GLY A 68 1.826 -6.100 10.022 1.00 0.29 C ATOM 1010 O GLY A 68 1.095 -6.183 11.008 1.00 0.36 O ATOM 0 H GLY A 68 3.873 -5.662 8.206 1.00 0.38 H new ATOM 0 HA2 GLY A 68 3.846 -6.768 10.325 1.00 0.30 H new ATOM 0 HA3 GLY A 68 3.470 -5.247 11.111 1.00 0.30 H new ATOM 1014 N TYR A 69 1.364 -6.206 8.771 1.00 0.35 N ATOM 1015 CA TYR A 69 -0.061 -6.336 8.469 1.00 0.46 C ATOM 1016 C TYR A 69 -0.191 -7.114 7.182 1.00 0.34 C ATOM 1017 O TYR A 69 0.811 -7.359 6.521 1.00 0.26 O ATOM 1018 CB TYR A 69 -0.689 -4.954 8.266 1.00 0.58 C ATOM 1019 CG TYR A 69 -0.363 -3.945 9.341 1.00 0.51 C ATOM 1020 CD1 TYR A 69 0.807 -3.177 9.230 1.00 1.46 C ATOM 1021 CD2 TYR A 69 -1.217 -3.766 10.439 1.00 1.82 C ATOM 1022 CE1 TYR A 69 1.083 -2.178 10.172 1.00 1.52 C ATOM 1023 CE2 TYR A 69 -0.953 -2.747 11.370 1.00 1.77 C ATOM 1024 CZ TYR A 69 0.200 -1.960 11.242 1.00 0.50 C ATOM 1025 OH TYR A 69 0.432 -0.951 12.128 1.00 0.57 O ATOM 0 H TYR A 69 1.965 -6.204 7.947 1.00 0.35 H new ATOM 0 HA TYR A 69 -0.567 -6.839 9.293 1.00 0.46 H new ATOM 0 HB2 TYR A 69 -0.360 -4.559 7.305 1.00 0.58 H new ATOM 0 HB3 TYR A 69 -1.772 -5.067 8.210 1.00 0.58 H new ATOM 0 HD1 TYR A 69 1.495 -3.357 8.417 1.00 1.46 H new ATOM 0 HD2 TYR A 69 -2.075 -4.409 10.569 1.00 1.82 H new ATOM 0 HE1 TYR A 69 1.974 -1.576 10.076 1.00 1.52 H new ATOM 0 HE2 TYR A 69 -1.639 -2.570 12.185 1.00 1.77 H new ATOM 0 HH TYR A 69 -0.277 -0.940 12.805 1.00 0.57 H new ATOM 1035 N HIS A 70 -1.423 -7.439 6.790 1.00 0.39 N ATOM 1036 CA HIS A 70 -1.669 -8.019 5.501 1.00 0.36 C ATOM 1037 C HIS A 70 -2.546 -7.066 4.717 1.00 0.34 C ATOM 1038 O HIS A 70 -3.486 -6.468 5.250 1.00 0.42 O ATOM 1039 CB HIS A 70 -2.257 -9.421 5.611 1.00 0.70 C ATOM 1040 CG HIS A 70 -3.663 -9.578 6.137 1.00 1.32 C ATOM 1041 ND1 HIS A 70 -4.753 -8.774 5.895 1.00 3.03 N ATOM 1042 CD2 HIS A 70 -4.148 -10.742 6.653 1.00 1.91 C ATOM 1043 CE1 HIS A 70 -5.853 -9.431 6.304 1.00 3.38 C ATOM 1044 NE2 HIS A 70 -5.534 -10.640 6.784 1.00 2.60 N ATOM 0 H HIS A 70 -2.258 -7.304 7.360 1.00 0.39 H new ATOM 0 HA HIS A 70 -0.730 -8.154 4.965 1.00 0.36 H new ATOM 0 HB2 HIS A 70 -2.223 -9.873 4.620 1.00 0.70 H new ATOM 0 HB3 HIS A 70 -1.597 -10.007 6.251 1.00 0.70 H new ATOM 0 HD1 HIS A 70 -4.731 -7.843 5.479 1.00 3.03 H new ATOM 0 HD2 HIS A 70 -3.555 -11.605 6.918 1.00 1.91 H new ATOM 0 HE1 HIS A 70 -6.857 -9.037 6.252 1.00 3.38 H new ATOM 1052 N VAL A 71 -2.223 -6.982 3.439 1.00 0.33 N ATOM 1053 CA VAL A 71 -3.076 -6.461 2.394 1.00 0.39 C ATOM 1054 C VAL A 71 -3.704 -7.645 1.665 1.00 0.50 C ATOM 1055 O VAL A 71 -3.041 -8.663 1.470 1.00 0.63 O ATOM 1056 CB VAL A 71 -2.258 -5.561 1.466 1.00 0.42 C ATOM 1057 CG1 VAL A 71 -1.077 -6.278 0.803 1.00 0.56 C ATOM 1058 CG2 VAL A 71 -3.144 -4.970 0.379 1.00 0.82 C ATOM 0 H VAL A 71 -1.316 -7.290 3.089 1.00 0.33 H new ATOM 0 HA VAL A 71 -3.878 -5.845 2.801 1.00 0.39 H new ATOM 0 HB VAL A 71 -1.851 -4.775 2.102 1.00 0.42 H new ATOM 0 HG11 VAL A 71 -0.542 -5.580 0.159 1.00 0.56 H new ATOM 0 HG12 VAL A 71 -0.401 -6.653 1.572 1.00 0.56 H new ATOM 0 HG13 VAL A 71 -1.446 -7.112 0.206 1.00 0.56 H new ATOM 0 HG21 VAL A 71 -2.545 -4.333 -0.272 1.00 0.82 H new ATOM 0 HG22 VAL A 71 -3.586 -5.775 -0.208 1.00 0.82 H new ATOM 0 HG23 VAL A 71 -3.936 -4.378 0.837 1.00 0.82 H new ATOM 1068 N VAL A 72 -4.971 -7.510 1.270 1.00 0.53 N ATOM 1069 CA VAL A 72 -5.662 -8.492 0.450 1.00 0.69 C ATOM 1070 C VAL A 72 -6.055 -7.848 -0.876 1.00 0.62 C ATOM 1071 O VAL A 72 -6.411 -6.672 -0.920 1.00 0.91 O ATOM 1072 CB VAL A 72 -6.837 -9.106 1.221 1.00 1.07 C ATOM 1073 CG1 VAL A 72 -6.291 -10.096 2.244 1.00 1.45 C ATOM 1074 CG2 VAL A 72 -7.650 -8.095 2.028 1.00 1.26 C ATOM 0 H VAL A 72 -5.548 -6.705 1.516 1.00 0.53 H new ATOM 0 HA VAL A 72 -5.004 -9.328 0.213 1.00 0.69 H new ATOM 0 HB VAL A 72 -7.481 -9.555 0.464 1.00 1.07 H new ATOM 0 HG11 VAL A 72 -7.118 -10.539 2.799 1.00 1.45 H new ATOM 0 HG12 VAL A 72 -5.736 -10.881 1.730 1.00 1.45 H new ATOM 0 HG13 VAL A 72 -5.628 -9.576 2.935 1.00 1.45 H new ATOM 0 HG21 VAL A 72 -8.461 -8.609 2.543 1.00 1.26 H new ATOM 0 HG22 VAL A 72 -7.004 -7.611 2.760 1.00 1.26 H new ATOM 0 HG23 VAL A 72 -8.065 -7.343 1.357 1.00 1.26 H new