USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=17 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 39:sc= 1.19 USER MOD Set 1.2: A 61 GLN :FLIP amide:sc= 1.24 F(o=0.47,f=2.4) USER MOD Set 2.1: A 40 ASN : amide:sc= -0.0622 K(o=-0.062,f=-2.3!) USER MOD Set 2.2: A 43 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 5 GLN :FLIP amide:sc= 0.413 F(o=-0.91,f=0.78) USER MOD Set 3.2: A 35 THR OG1 : rot -132:sc= 0.364 USER MOD Set 4.1: A 13 SER OG : rot 180:sc= 0 USER MOD Set 4.2: A 70 HIS : no HE2:sc= -0.677 K(o=-0.68,f=-5.7!) USER MOD Single : A 6 LYS NZ :NH3+ 178:sc= 1.25 (180deg=1.21) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN :FLIP amide:sc= 0.16 F(o=-1.4,f=0.16) USER MOD Single : A 26 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00782) USER MOD Single : A 29 LYS NZ :NH3+ -141:sc= 1.78 (180deg=-1.64!) USER MOD Single : A 31 MET CE :methyl -98:sc= -0.109 (180deg=-0.849) USER MOD Single : A 38 ASN : amide:sc= 1.09 K(o=1.1,f=-0.24) USER MOD Single : A 45 THR OG1 : rot 80:sc= 1.28 USER MOD Single : A 47 ASN : amide:sc= -0.247 K(o=-0.25,f=-2.3!) USER MOD Single : A 50 TYR OH : rot 180:sc= 0.0126 USER MOD Single : A 55 THR OG1 : rot -150:sc= -0.633 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ 152:sc= 1.24 (180deg=-2.09!) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 65 N GLN A 5 2.617 3.899 -15.719 1.00 0.46 N ATOM 66 CA GLN A 5 2.328 3.515 -14.348 1.00 0.36 C ATOM 67 C GLN A 5 0.827 3.375 -14.106 1.00 0.34 C ATOM 68 O GLN A 5 0.023 3.746 -14.962 1.00 0.37 O ATOM 69 CB GLN A 5 3.002 4.518 -13.404 1.00 0.32 C ATOM 70 CG GLN A 5 2.381 5.923 -13.436 1.00 0.31 C ATOM 71 CD GLN A 5 3.289 6.966 -12.789 1.00 0.42 C ATOM 72 OE1 GLN A 5 4.165 6.549 -11.880 1.00 0.61 O flip ATOM 73 NE2 GLN A 5 3.218 8.144 -13.118 1.00 0.68 N flip ATOM 0 HA GLN A 5 2.740 2.526 -14.145 1.00 0.36 H new ATOM 0 HB2 GLN A 5 2.951 4.133 -12.386 1.00 0.32 H new ATOM 0 HB3 GLN A 5 4.058 4.593 -13.664 1.00 0.32 H new ATOM 0 HG2 GLN A 5 2.181 6.207 -14.469 1.00 0.31 H new ATOM 0 HG3 GLN A 5 1.422 5.907 -12.919 1.00 0.31 H new ATOM 0 HE21 GLN A 5 2.537 8.438 -13.818 1.00 0.68 H new ATOM 0 HE22 GLN A 5 3.840 8.831 -12.692 1.00 0.68 H new ATOM 82 N LYS A 6 0.436 2.862 -12.935 1.00 0.34 N ATOM 83 CA LYS A 6 -0.967 2.792 -12.564 1.00 0.35 C ATOM 84 C LYS A 6 -1.160 2.940 -11.057 1.00 0.32 C ATOM 85 O LYS A 6 -0.245 2.771 -10.257 1.00 0.33 O ATOM 86 CB LYS A 6 -1.627 1.492 -13.076 1.00 0.40 C ATOM 87 CG LYS A 6 -2.441 1.685 -14.372 1.00 0.68 C ATOM 88 CD LYS A 6 -3.767 0.897 -14.372 1.00 1.11 C ATOM 89 CE LYS A 6 -4.861 1.436 -13.423 1.00 2.00 C ATOM 90 NZ LYS A 6 -5.463 2.729 -13.840 1.00 2.69 N ATOM 0 H LYS A 6 1.077 2.491 -12.233 1.00 0.34 H new ATOM 0 HA LYS A 6 -1.465 3.633 -13.048 1.00 0.35 H new ATOM 0 HB2 LYS A 6 -0.853 0.745 -13.250 1.00 0.40 H new ATOM 0 HB3 LYS A 6 -2.282 1.097 -12.300 1.00 0.40 H new ATOM 0 HG2 LYS A 6 -2.655 2.745 -14.506 1.00 0.68 H new ATOM 0 HG3 LYS A 6 -1.838 1.371 -15.224 1.00 0.68 H new ATOM 0 HD2 LYS A 6 -4.164 0.887 -15.387 1.00 1.11 H new ATOM 0 HD3 LYS A 6 -3.555 -0.138 -14.103 1.00 1.11 H new ATOM 0 HE2 LYS A 6 -5.653 0.691 -13.343 1.00 2.00 H new ATOM 0 HE3 LYS A 6 -4.433 1.554 -12.427 1.00 2.00 H new ATOM 0 HZ1 LYS A 6 -6.208 2.998 -13.166 1.00 2.69 H new ATOM 0 HZ2 LYS A 6 -4.728 3.465 -13.856 1.00 2.69 H new ATOM 0 HZ3 LYS A 6 -5.874 2.630 -14.790 1.00 2.69 H new ATOM 104 N GLU A 7 -2.411 3.249 -10.738 1.00 0.33 N ATOM 105 CA GLU A 7 -3.063 3.298 -9.444 1.00 0.31 C ATOM 106 C GLU A 7 -3.517 1.871 -9.125 1.00 0.38 C ATOM 107 O GLU A 7 -3.932 1.136 -10.021 1.00 0.78 O ATOM 108 CB GLU A 7 -4.275 4.262 -9.544 1.00 0.52 C ATOM 109 CG GLU A 7 -4.963 4.082 -10.912 1.00 0.86 C ATOM 110 CD GLU A 7 -6.338 4.670 -11.132 1.00 1.43 C ATOM 111 OE1 GLU A 7 -6.795 5.481 -10.301 1.00 1.63 O ATOM 112 OE2 GLU A 7 -6.862 4.266 -12.200 1.00 2.82 O ATOM 0 H GLU A 7 -3.069 3.501 -11.475 1.00 0.33 H new ATOM 0 HA GLU A 7 -2.402 3.661 -8.656 1.00 0.31 H new ATOM 0 HB2 GLU A 7 -4.982 4.059 -8.740 1.00 0.52 H new ATOM 0 HB3 GLU A 7 -3.944 5.294 -9.424 1.00 0.52 H new ATOM 0 HG2 GLU A 7 -4.302 4.503 -11.669 1.00 0.86 H new ATOM 0 HG3 GLU A 7 -5.030 3.012 -11.107 1.00 0.86 H new ATOM 119 N ILE A 8 -3.454 1.476 -7.858 1.00 0.22 N ATOM 120 CA ILE A 8 -4.167 0.328 -7.337 1.00 0.23 C ATOM 121 C ILE A 8 -4.887 0.805 -6.082 1.00 0.22 C ATOM 122 O ILE A 8 -4.394 1.722 -5.423 1.00 0.25 O ATOM 123 CB ILE A 8 -3.177 -0.824 -7.071 1.00 0.25 C ATOM 124 CG1 ILE A 8 -3.811 -2.194 -7.340 1.00 0.40 C ATOM 125 CG2 ILE A 8 -2.584 -0.770 -5.660 1.00 0.37 C ATOM 126 CD1 ILE A 8 -3.839 -2.453 -8.848 1.00 1.14 C ATOM 0 H ILE A 8 -2.893 1.958 -7.155 1.00 0.22 H new ATOM 0 HA ILE A 8 -4.899 -0.069 -8.041 1.00 0.23 H new ATOM 0 HB ILE A 8 -2.356 -0.687 -7.775 1.00 0.25 H new ATOM 0 HG12 ILE A 8 -3.242 -2.976 -6.836 1.00 0.40 H new ATOM 0 HG13 ILE A 8 -4.823 -2.225 -6.936 1.00 0.40 H new ATOM 0 HG21 ILE A 8 -1.894 -1.602 -5.523 1.00 0.37 H new ATOM 0 HG22 ILE A 8 -2.050 0.170 -5.526 1.00 0.37 H new ATOM 0 HG23 ILE A 8 -3.386 -0.840 -4.925 1.00 0.37 H new ATOM 0 HD11 ILE A 8 -4.289 -3.427 -9.042 1.00 1.14 H new ATOM 0 HD12 ILE A 8 -4.426 -1.677 -9.340 1.00 1.14 H new ATOM 0 HD13 ILE A 8 -2.821 -2.440 -9.238 1.00 1.14 H new ATOM 138 N ALA A 9 -6.017 0.176 -5.749 1.00 0.25 N ATOM 139 CA ALA A 9 -6.792 0.455 -4.549 1.00 0.28 C ATOM 140 C ALA A 9 -7.291 -0.861 -3.964 1.00 0.32 C ATOM 141 O ALA A 9 -7.839 -1.674 -4.706 1.00 0.38 O ATOM 142 CB ALA A 9 -7.963 1.384 -4.873 1.00 0.33 C ATOM 0 H ALA A 9 -6.424 -0.560 -6.326 1.00 0.25 H new ATOM 0 HA ALA A 9 -6.162 0.958 -3.816 1.00 0.28 H new ATOM 0 HB1 ALA A 9 -8.532 1.582 -3.965 1.00 0.33 H new ATOM 0 HB2 ALA A 9 -7.582 2.323 -5.275 1.00 0.33 H new ATOM 0 HB3 ALA A 9 -8.610 0.910 -5.610 1.00 0.33 H new ATOM 148 N MET A 10 -7.070 -1.091 -2.667 1.00 0.32 N ATOM 149 CA MET A 10 -7.433 -2.353 -2.023 1.00 0.38 C ATOM 150 C MET A 10 -7.621 -2.189 -0.512 1.00 0.39 C ATOM 151 O MET A 10 -7.321 -1.120 0.022 1.00 0.42 O ATOM 152 CB MET A 10 -6.345 -3.374 -2.326 1.00 0.41 C ATOM 153 CG MET A 10 -5.000 -2.891 -1.768 1.00 0.45 C ATOM 154 SD MET A 10 -3.666 -2.733 -2.973 1.00 1.13 S ATOM 155 CE MET A 10 -2.528 -1.682 -2.043 1.00 0.96 C ATOM 0 H MET A 10 -6.638 -0.413 -2.039 1.00 0.32 H new ATOM 0 HA MET A 10 -8.390 -2.694 -2.419 1.00 0.38 H new ATOM 0 HB2 MET A 10 -6.606 -4.337 -1.886 1.00 0.41 H new ATOM 0 HB3 MET A 10 -6.268 -3.526 -3.403 1.00 0.41 H new ATOM 0 HG2 MET A 10 -5.152 -1.922 -1.292 1.00 0.45 H new ATOM 0 HG3 MET A 10 -4.681 -3.583 -0.989 1.00 0.45 H new ATOM 0 HE1 MET A 10 -1.641 -1.484 -2.645 1.00 0.96 H new ATOM 0 HE2 MET A 10 -3.019 -0.740 -1.800 1.00 0.96 H new ATOM 0 HE3 MET A 10 -2.236 -2.187 -1.122 1.00 0.96 H new ATOM 165 N GLN A 11 -8.084 -3.242 0.181 1.00 0.38 N ATOM 166 CA GLN A 11 -8.353 -3.152 1.612 1.00 0.32 C ATOM 167 C GLN A 11 -7.097 -3.547 2.381 1.00 0.33 C ATOM 168 O GLN A 11 -6.263 -4.294 1.863 1.00 0.47 O ATOM 169 CB GLN A 11 -9.580 -3.963 2.071 1.00 0.32 C ATOM 170 CG GLN A 11 -10.739 -4.069 1.071 1.00 0.45 C ATOM 171 CD GLN A 11 -10.609 -5.346 0.248 1.00 0.99 C ATOM 172 OE1 GLN A 11 -10.014 -5.257 -0.933 1.00 2.12 O flip ATOM 173 NE2 GLN A 11 -11.002 -6.420 0.692 1.00 0.66 N flip ATOM 0 H GLN A 11 -8.276 -4.156 -0.229 1.00 0.38 H new ATOM 0 HA GLN A 11 -8.612 -2.116 1.831 1.00 0.32 H new ATOM 0 HB2 GLN A 11 -9.250 -4.972 2.320 1.00 0.32 H new ATOM 0 HB3 GLN A 11 -9.961 -3.517 2.990 1.00 0.32 H new ATOM 0 HG2 GLN A 11 -11.690 -4.066 1.604 1.00 0.45 H new ATOM 0 HG3 GLN A 11 -10.740 -3.201 0.411 1.00 0.45 H new ATOM 0 HE21 GLN A 11 -11.457 -6.459 1.604 1.00 0.66 H new ATOM 0 HE22 GLN A 11 -10.874 -7.274 0.149 1.00 0.66 H new ATOM 182 N VAL A 12 -6.972 -3.074 3.621 1.00 0.35 N ATOM 183 CA VAL A 12 -5.912 -3.499 4.528 1.00 0.35 C ATOM 184 C VAL A 12 -6.557 -4.206 5.712 1.00 0.41 C ATOM 185 O VAL A 12 -7.733 -3.990 5.995 1.00 0.65 O ATOM 186 CB VAL A 12 -5.038 -2.312 4.975 1.00 0.43 C ATOM 187 CG1 VAL A 12 -3.649 -2.787 5.417 1.00 0.49 C ATOM 188 CG2 VAL A 12 -4.808 -1.320 3.836 1.00 0.44 C ATOM 0 H VAL A 12 -7.606 -2.384 4.023 1.00 0.35 H new ATOM 0 HA VAL A 12 -5.241 -4.187 4.014 1.00 0.35 H new ATOM 0 HB VAL A 12 -5.576 -1.838 5.796 1.00 0.43 H new ATOM 0 HG11 VAL A 12 -3.053 -1.929 5.727 1.00 0.49 H new ATOM 0 HG12 VAL A 12 -3.750 -3.480 6.252 1.00 0.49 H new ATOM 0 HG13 VAL A 12 -3.155 -3.290 4.586 1.00 0.49 H new ATOM 0 HG21 VAL A 12 -4.187 -0.497 4.190 1.00 0.44 H new ATOM 0 HG22 VAL A 12 -4.306 -1.824 3.010 1.00 0.44 H new ATOM 0 HG23 VAL A 12 -5.767 -0.930 3.494 1.00 0.44 H new ATOM 198 N SER A 13 -5.792 -5.055 6.398 1.00 0.36 N ATOM 199 CA SER A 13 -6.215 -5.738 7.602 1.00 0.46 C ATOM 200 C SER A 13 -5.147 -5.521 8.679 1.00 0.58 C ATOM 201 O SER A 13 -3.964 -5.786 8.438 1.00 0.86 O ATOM 202 CB SER A 13 -6.430 -7.216 7.261 1.00 0.80 C ATOM 203 OG SER A 13 -7.247 -7.831 8.235 1.00 0.92 O ATOM 0 H SER A 13 -4.839 -5.287 6.118 1.00 0.36 H new ATOM 0 HA SER A 13 -7.156 -5.349 7.991 1.00 0.46 H new ATOM 0 HB2 SER A 13 -6.894 -7.306 6.279 1.00 0.80 H new ATOM 0 HB3 SER A 13 -5.469 -7.727 7.208 1.00 0.80 H new ATOM 0 HG SER A 13 -7.378 -8.774 8.004 1.00 0.92 H new ATOM 299 N ALA A 22 -1.096 5.004 7.320 1.00 0.44 N ATOM 300 CA ALA A 22 -0.250 5.971 6.649 1.00 0.36 C ATOM 301 C ALA A 22 1.223 5.543 6.700 1.00 0.41 C ATOM 302 O ALA A 22 1.913 5.633 5.688 1.00 0.44 O ATOM 303 CB ALA A 22 -0.471 7.341 7.288 1.00 0.37 C ATOM 0 HA ALA A 22 -0.517 6.028 5.594 1.00 0.36 H new ATOM 0 HB1 ALA A 22 0.160 8.079 6.793 1.00 0.37 H new ATOM 0 HB2 ALA A 22 -1.517 7.628 7.182 1.00 0.37 H new ATOM 0 HB3 ALA A 22 -0.213 7.295 8.346 1.00 0.37 H new ATOM 309 N ARG A 23 1.709 5.053 7.849 1.00 0.43 N ATOM 310 CA ARG A 23 3.068 4.533 7.961 1.00 0.48 C ATOM 311 C ARG A 23 3.252 3.315 7.061 1.00 0.44 C ATOM 312 O ARG A 23 4.266 3.223 6.370 1.00 0.44 O ATOM 313 CB ARG A 23 3.440 4.160 9.403 1.00 0.60 C ATOM 314 CG ARG A 23 3.249 5.319 10.386 1.00 0.58 C ATOM 315 CD ARG A 23 3.721 4.965 11.803 1.00 1.68 C ATOM 316 NE ARG A 23 5.190 4.871 11.894 1.00 2.30 N ATOM 317 CZ ARG A 23 5.931 3.751 11.835 1.00 3.73 C ATOM 318 NH1 ARG A 23 5.354 2.562 11.628 1.00 4.57 N ATOM 319 NH2 ARG A 23 7.260 3.830 11.977 1.00 5.07 N ATOM 0 H ARG A 23 1.173 5.008 8.716 1.00 0.43 H new ATOM 0 HA ARG A 23 3.733 5.335 7.642 1.00 0.48 H new ATOM 0 HB2 ARG A 23 2.831 3.315 9.723 1.00 0.60 H new ATOM 0 HB3 ARG A 23 4.479 3.833 9.432 1.00 0.60 H new ATOM 0 HG2 ARG A 23 3.799 6.190 10.029 1.00 0.58 H new ATOM 0 HG3 ARG A 23 2.196 5.598 10.415 1.00 0.58 H new ATOM 0 HD2 ARG A 23 3.363 5.720 12.503 1.00 1.68 H new ATOM 0 HD3 ARG A 23 3.279 4.016 12.105 1.00 1.68 H new ATOM 0 HE ARG A 23 5.697 5.748 12.014 1.00 2.30 H new ATOM 0 HH11 ARG A 23 4.342 2.499 11.513 1.00 4.57 H new ATOM 0 HH12 ARG A 23 5.926 1.718 11.585 1.00 4.57 H new ATOM 0 HH21 ARG A 23 7.704 4.736 12.129 1.00 5.07 H new ATOM 0 HH22 ARG A 23 7.829 2.984 11.933 1.00 5.07 H new ATOM 333 N ILE A 24 2.288 2.384 7.084 1.00 0.43 N ATOM 334 CA ILE A 24 2.335 1.188 6.243 1.00 0.46 C ATOM 335 C ILE A 24 2.628 1.624 4.811 1.00 0.39 C ATOM 336 O ILE A 24 3.638 1.239 4.217 1.00 0.40 O ATOM 337 CB ILE A 24 1.021 0.374 6.297 1.00 0.49 C ATOM 338 CG1 ILE A 24 0.660 -0.056 7.725 1.00 0.57 C ATOM 339 CG2 ILE A 24 1.113 -0.863 5.392 1.00 0.65 C ATOM 340 CD1 ILE A 24 -0.719 -0.732 7.768 1.00 0.61 C ATOM 0 H ILE A 24 1.463 2.441 7.681 1.00 0.43 H new ATOM 0 HA ILE A 24 3.120 0.531 6.618 1.00 0.46 H new ATOM 0 HB ILE A 24 0.229 1.031 5.937 1.00 0.49 H new ATOM 0 HG12 ILE A 24 1.417 -0.743 8.103 1.00 0.57 H new ATOM 0 HG13 ILE A 24 0.662 0.814 8.382 1.00 0.57 H new ATOM 0 HG21 ILE A 24 0.179 -1.422 5.444 1.00 0.65 H new ATOM 0 HG22 ILE A 24 1.291 -0.549 4.364 1.00 0.65 H new ATOM 0 HG23 ILE A 24 1.934 -1.497 5.725 1.00 0.65 H new ATOM 0 HD11 ILE A 24 -0.948 -1.026 8.792 1.00 0.61 H new ATOM 0 HD12 ILE A 24 -1.477 -0.035 7.412 1.00 0.61 H new ATOM 0 HD13 ILE A 24 -0.711 -1.616 7.130 1.00 0.61 H new ATOM 352 N GLU A 25 1.741 2.456 4.267 1.00 0.32 N ATOM 353 CA GLU A 25 1.817 2.788 2.861 1.00 0.23 C ATOM 354 C GLU A 25 3.027 3.686 2.582 1.00 0.21 C ATOM 355 O GLU A 25 3.674 3.565 1.547 1.00 0.26 O ATOM 356 CB GLU A 25 0.511 3.435 2.398 1.00 0.25 C ATOM 357 CG GLU A 25 0.119 2.881 1.015 1.00 0.25 C ATOM 358 CD GLU A 25 -0.362 1.431 1.041 1.00 1.22 C ATOM 359 OE1 GLU A 25 -0.484 0.878 2.155 1.00 2.61 O ATOM 360 OE2 GLU A 25 -0.602 0.902 -0.065 1.00 1.84 O ATOM 0 H GLU A 25 0.977 2.902 4.775 1.00 0.32 H new ATOM 0 HA GLU A 25 1.955 1.871 2.288 1.00 0.23 H new ATOM 0 HB2 GLU A 25 -0.281 3.234 3.119 1.00 0.25 H new ATOM 0 HB3 GLU A 25 0.628 4.517 2.347 1.00 0.25 H new ATOM 0 HG2 GLU A 25 -0.668 3.507 0.594 1.00 0.25 H new ATOM 0 HG3 GLU A 25 0.978 2.956 0.348 1.00 0.25 H new ATOM 367 N LYS A 26 3.373 4.589 3.507 1.00 0.23 N ATOM 368 CA LYS A 26 4.603 5.356 3.407 1.00 0.26 C ATOM 369 C LYS A 26 5.821 4.435 3.296 1.00 0.25 C ATOM 370 O LYS A 26 6.759 4.741 2.562 1.00 0.30 O ATOM 371 CB LYS A 26 4.723 6.295 4.607 1.00 0.38 C ATOM 372 CG LYS A 26 3.906 7.584 4.433 1.00 0.42 C ATOM 373 CD LYS A 26 4.653 8.569 3.516 1.00 0.57 C ATOM 374 CE LYS A 26 3.923 9.911 3.361 1.00 0.64 C ATOM 375 NZ LYS A 26 3.902 10.699 4.612 1.00 1.24 N ATOM 0 H LYS A 26 2.812 4.801 4.332 1.00 0.23 H new ATOM 0 HA LYS A 26 4.571 5.956 2.497 1.00 0.26 H new ATOM 0 HB2 LYS A 26 4.388 5.776 5.505 1.00 0.38 H new ATOM 0 HB3 LYS A 26 5.771 6.552 4.759 1.00 0.38 H new ATOM 0 HG2 LYS A 26 2.930 7.350 4.008 1.00 0.42 H new ATOM 0 HG3 LYS A 26 3.728 8.044 5.405 1.00 0.42 H new ATOM 0 HD2 LYS A 26 5.650 8.748 3.919 1.00 0.57 H new ATOM 0 HD3 LYS A 26 4.783 8.116 2.533 1.00 0.57 H new ATOM 0 HE2 LYS A 26 4.407 10.494 2.578 1.00 0.64 H new ATOM 0 HE3 LYS A 26 2.899 9.727 3.035 1.00 0.64 H new ATOM 0 HZ1 LYS A 26 3.442 11.615 4.437 1.00 1.24 H new ATOM 0 HZ2 LYS A 26 3.373 10.179 5.341 1.00 1.24 H new ATOM 0 HZ3 LYS A 26 4.876 10.857 4.939 1.00 1.24 H new ATOM 389 N GLY A 27 5.802 3.294 3.988 1.00 0.23 N ATOM 390 CA GLY A 27 6.770 2.235 3.759 1.00 0.25 C ATOM 391 C GLY A 27 6.821 1.862 2.277 1.00 0.26 C ATOM 392 O GLY A 27 7.898 1.796 1.688 1.00 0.33 O ATOM 0 H GLY A 27 5.119 3.085 4.716 1.00 0.23 H new ATOM 0 HA2 GLY A 27 7.756 2.558 4.092 1.00 0.25 H new ATOM 0 HA3 GLY A 27 6.505 1.359 4.351 1.00 0.25 H new ATOM 396 N LEU A 28 5.666 1.664 1.638 1.00 0.23 N ATOM 397 CA LEU A 28 5.633 1.390 0.210 1.00 0.24 C ATOM 398 C LEU A 28 6.067 2.583 -0.628 1.00 0.22 C ATOM 399 O LEU A 28 6.636 2.378 -1.694 1.00 0.24 O ATOM 400 CB LEU A 28 4.262 0.908 -0.231 1.00 0.26 C ATOM 401 CG LEU A 28 3.895 -0.421 0.428 1.00 0.28 C ATOM 402 CD1 LEU A 28 2.443 -0.690 0.043 1.00 0.33 C ATOM 403 CD2 LEU A 28 4.867 -1.551 0.054 1.00 0.28 C ATOM 0 H LEU A 28 4.751 1.689 2.087 1.00 0.23 H new ATOM 0 HA LEU A 28 6.356 0.593 0.039 1.00 0.24 H new ATOM 0 HB2 LEU A 28 3.513 1.659 0.021 1.00 0.26 H new ATOM 0 HB3 LEU A 28 4.247 0.794 -1.315 1.00 0.26 H new ATOM 0 HG LEU A 28 3.987 -0.372 1.513 1.00 0.28 H new ATOM 0 HD11 LEU A 28 2.118 -1.632 0.485 1.00 0.33 H new ATOM 0 HD12 LEU A 28 1.813 0.120 0.410 1.00 0.33 H new ATOM 0 HD13 LEU A 28 2.360 -0.751 -1.042 1.00 0.33 H new ATOM 0 HD21 LEU A 28 4.561 -2.473 0.549 1.00 0.28 H new ATOM 0 HD22 LEU A 28 4.856 -1.698 -1.026 1.00 0.28 H new ATOM 0 HD23 LEU A 28 5.875 -1.285 0.374 1.00 0.28 H new ATOM 415 N LYS A 29 5.871 3.820 -0.160 1.00 0.22 N ATOM 416 CA LYS A 29 6.469 4.977 -0.819 1.00 0.29 C ATOM 417 C LYS A 29 8.008 4.860 -0.876 1.00 0.35 C ATOM 418 O LYS A 29 8.642 5.549 -1.673 1.00 0.44 O ATOM 419 CB LYS A 29 5.920 6.317 -0.293 1.00 0.38 C ATOM 420 CG LYS A 29 6.711 7.502 -0.883 1.00 0.59 C ATOM 421 CD LYS A 29 5.996 8.853 -0.789 1.00 0.84 C ATOM 422 CE LYS A 29 4.689 8.828 -1.597 1.00 1.01 C ATOM 423 NZ LYS A 29 4.579 9.921 -2.590 1.00 1.57 N ATOM 0 H LYS A 29 5.310 4.041 0.662 1.00 0.22 H new ATOM 0 HA LYS A 29 6.151 4.975 -1.862 1.00 0.29 H new ATOM 0 HB2 LYS A 29 4.866 6.411 -0.555 1.00 0.38 H new ATOM 0 HB3 LYS A 29 5.982 6.338 0.795 1.00 0.38 H new ATOM 0 HG2 LYS A 29 7.669 7.576 -0.368 1.00 0.59 H new ATOM 0 HG3 LYS A 29 6.928 7.292 -1.930 1.00 0.59 H new ATOM 0 HD2 LYS A 29 5.781 9.086 0.254 1.00 0.84 H new ATOM 0 HD3 LYS A 29 6.647 9.643 -1.164 1.00 0.84 H new ATOM 0 HE2 LYS A 29 4.610 7.871 -2.113 1.00 1.01 H new ATOM 0 HE3 LYS A 29 3.846 8.889 -0.909 1.00 1.01 H new ATOM 0 HZ1 LYS A 29 3.601 10.274 -2.611 1.00 1.57 H new ATOM 0 HZ2 LYS A 29 5.221 10.696 -2.326 1.00 1.57 H new ATOM 0 HZ3 LYS A 29 4.838 9.562 -3.531 1.00 1.57 H new ATOM 437 N ARG A 30 8.625 3.996 -0.063 1.00 0.33 N ATOM 438 CA ARG A 30 10.048 3.692 -0.166 1.00 0.41 C ATOM 439 C ARG A 30 10.368 2.489 -1.080 1.00 0.52 C ATOM 440 O ARG A 30 11.535 2.111 -1.165 1.00 0.86 O ATOM 441 CB ARG A 30 10.626 3.564 1.255 1.00 0.40 C ATOM 442 CG ARG A 30 11.087 4.951 1.719 1.00 0.68 C ATOM 443 CD ARG A 30 11.332 5.002 3.230 1.00 1.35 C ATOM 444 NE ARG A 30 11.838 6.329 3.616 1.00 1.84 N ATOM 445 CZ ARG A 30 11.813 6.851 4.852 1.00 2.55 C ATOM 446 NH1 ARG A 30 11.340 6.129 5.873 1.00 3.24 N ATOM 447 NH2 ARG A 30 12.262 8.094 5.060 1.00 3.18 N ATOM 0 H ARG A 30 8.148 3.490 0.683 1.00 0.33 H new ATOM 0 HA ARG A 30 10.545 4.519 -0.674 1.00 0.41 H new ATOM 0 HB2 ARG A 30 9.873 3.168 1.936 1.00 0.40 H new ATOM 0 HB3 ARG A 30 11.462 2.865 1.262 1.00 0.40 H new ATOM 0 HG2 ARG A 30 12.003 5.222 1.194 1.00 0.68 H new ATOM 0 HG3 ARG A 30 10.334 5.692 1.449 1.00 0.68 H new ATOM 0 HD2 ARG A 30 10.406 4.788 3.764 1.00 1.35 H new ATOM 0 HD3 ARG A 30 12.050 4.233 3.516 1.00 1.35 H new ATOM 0 HE ARG A 30 12.244 6.904 2.878 1.00 1.84 H new ATOM 0 HH11 ARG A 30 10.998 5.181 5.712 1.00 3.24 H new ATOM 0 HH12 ARG A 30 11.321 6.526 6.813 1.00 3.24 H new ATOM 0 HH21 ARG A 30 12.623 8.643 4.280 1.00 3.18 H new ATOM 0 HH22 ARG A 30 12.244 8.492 5.999 1.00 3.18 H new ATOM 461 N MET A 31 9.397 1.900 -1.796 1.00 0.30 N ATOM 462 CA MET A 31 9.672 0.872 -2.806 1.00 0.29 C ATOM 463 C MET A 31 10.011 1.476 -4.184 1.00 0.22 C ATOM 464 O MET A 31 9.337 2.401 -4.637 1.00 0.19 O ATOM 465 CB MET A 31 8.511 -0.122 -2.901 1.00 0.30 C ATOM 466 CG MET A 31 8.404 -1.018 -1.659 1.00 0.41 C ATOM 467 SD MET A 31 9.719 -2.250 -1.435 1.00 1.27 S ATOM 468 CE MET A 31 10.858 -1.420 -0.295 1.00 2.45 C ATOM 0 H MET A 31 8.407 2.122 -1.691 1.00 0.30 H new ATOM 0 HA MET A 31 10.560 0.330 -2.479 1.00 0.29 H new ATOM 0 HB2 MET A 31 7.578 0.425 -3.032 1.00 0.30 H new ATOM 0 HB3 MET A 31 8.642 -0.746 -3.785 1.00 0.30 H new ATOM 0 HG2 MET A 31 8.382 -0.378 -0.777 1.00 0.41 H new ATOM 0 HG3 MET A 31 7.449 -1.541 -1.697 1.00 0.41 H new ATOM 0 HE1 MET A 31 11.677 -0.973 -0.859 1.00 2.45 H new ATOM 0 HE2 MET A 31 10.325 -0.640 0.249 1.00 2.45 H new ATOM 0 HE3 MET A 31 11.259 -2.146 0.412 1.00 2.45 H new ATOM 478 N PRO A 32 11.053 0.969 -4.869 1.00 0.25 N ATOM 479 CA PRO A 32 11.622 1.596 -6.055 1.00 0.20 C ATOM 480 C PRO A 32 10.726 1.428 -7.289 1.00 0.33 C ATOM 481 O PRO A 32 10.955 0.542 -8.102 1.00 0.78 O ATOM 482 CB PRO A 32 12.981 0.915 -6.248 1.00 0.27 C ATOM 483 CG PRO A 32 12.747 -0.487 -5.689 1.00 0.30 C ATOM 484 CD PRO A 32 11.834 -0.204 -4.498 1.00 0.34 C ATOM 0 HA PRO A 32 11.718 2.674 -5.927 1.00 0.20 H new ATOM 0 HB2 PRO A 32 13.273 0.887 -7.298 1.00 0.27 H new ATOM 0 HB3 PRO A 32 13.773 1.436 -5.711 1.00 0.27 H new ATOM 0 HG2 PRO A 32 12.274 -1.144 -6.419 1.00 0.30 H new ATOM 0 HG3 PRO A 32 13.678 -0.966 -5.385 1.00 0.30 H new ATOM 0 HD2 PRO A 32 11.186 -1.056 -4.290 1.00 0.34 H new ATOM 0 HD3 PRO A 32 12.415 -0.018 -3.595 1.00 0.34 H new ATOM 492 N GLY A 33 9.736 2.309 -7.441 1.00 0.17 N ATOM 493 CA GLY A 33 8.774 2.292 -8.543 1.00 0.21 C ATOM 494 C GLY A 33 7.427 2.886 -8.131 1.00 0.21 C ATOM 495 O GLY A 33 6.611 3.226 -8.985 1.00 0.31 O ATOM 0 H GLY A 33 9.577 3.073 -6.784 1.00 0.17 H new ATOM 0 HA2 GLY A 33 9.177 2.854 -9.385 1.00 0.21 H new ATOM 0 HA3 GLY A 33 8.630 1.267 -8.884 1.00 0.21 H new ATOM 499 N VAL A 34 7.172 3.018 -6.825 1.00 0.18 N ATOM 500 CA VAL A 34 6.051 3.788 -6.306 1.00 0.19 C ATOM 501 C VAL A 34 6.122 5.254 -6.751 1.00 0.23 C ATOM 502 O VAL A 34 7.203 5.787 -6.996 1.00 0.26 O ATOM 503 CB VAL A 34 6.064 3.657 -4.780 1.00 0.20 C ATOM 504 CG1 VAL A 34 7.230 4.473 -4.205 1.00 0.24 C ATOM 505 CG2 VAL A 34 4.721 4.055 -4.155 1.00 0.29 C ATOM 0 H VAL A 34 7.745 2.588 -6.099 1.00 0.18 H new ATOM 0 HA VAL A 34 5.113 3.400 -6.703 1.00 0.19 H new ATOM 0 HB VAL A 34 6.213 2.608 -4.524 1.00 0.20 H new ATOM 0 HG11 VAL A 34 7.239 4.380 -3.119 1.00 0.24 H new ATOM 0 HG12 VAL A 34 8.170 4.098 -4.609 1.00 0.24 H new ATOM 0 HG13 VAL A 34 7.110 5.521 -4.478 1.00 0.24 H new ATOM 0 HG21 VAL A 34 4.777 3.946 -3.072 1.00 0.29 H new ATOM 0 HG22 VAL A 34 4.497 5.092 -4.404 1.00 0.29 H new ATOM 0 HG23 VAL A 34 3.933 3.410 -4.544 1.00 0.29 H new ATOM 515 N THR A 35 4.965 5.913 -6.813 1.00 0.27 N ATOM 516 CA THR A 35 4.837 7.353 -7.002 1.00 0.32 C ATOM 517 C THR A 35 4.198 7.962 -5.754 1.00 0.30 C ATOM 518 O THR A 35 4.813 8.793 -5.072 1.00 0.35 O ATOM 519 CB THR A 35 4.024 7.667 -8.274 1.00 0.44 C ATOM 520 OG1 THR A 35 3.611 6.477 -8.917 1.00 0.53 O ATOM 521 CG2 THR A 35 4.857 8.494 -9.257 1.00 0.51 C ATOM 0 H THR A 35 4.064 5.442 -6.730 1.00 0.27 H new ATOM 0 HA THR A 35 5.823 7.796 -7.141 1.00 0.32 H new ATOM 0 HB THR A 35 3.146 8.236 -7.968 1.00 0.44 H new ATOM 0 HG1 THR A 35 3.805 6.539 -9.876 1.00 0.53 H new ATOM 0 HG21 THR A 35 4.265 8.705 -10.148 1.00 0.51 H new ATOM 0 HG22 THR A 35 5.150 9.432 -8.786 1.00 0.51 H new ATOM 0 HG23 THR A 35 5.749 7.935 -9.538 1.00 0.51 H new ATOM 529 N ASP A 36 2.965 7.548 -5.433 1.00 0.28 N ATOM 530 CA ASP A 36 2.261 8.122 -4.292 1.00 0.28 C ATOM 531 C ASP A 36 1.294 7.170 -3.610 1.00 0.32 C ATOM 532 O ASP A 36 0.764 6.270 -4.251 1.00 0.48 O ATOM 533 CB ASP A 36 1.609 9.472 -4.625 1.00 0.42 C ATOM 534 CG ASP A 36 1.206 10.204 -3.354 1.00 1.45 C ATOM 535 OD1 ASP A 36 1.965 10.036 -2.370 1.00 2.56 O ATOM 536 OD2 ASP A 36 0.173 10.902 -3.373 1.00 2.40 O ATOM 0 H ASP A 36 2.447 6.831 -5.940 1.00 0.28 H new ATOM 0 HA ASP A 36 3.039 8.312 -3.552 1.00 0.28 H new ATOM 0 HB2 ASP A 36 2.304 10.085 -5.199 1.00 0.42 H new ATOM 0 HB3 ASP A 36 0.732 9.313 -5.252 1.00 0.42 H new ATOM 541 N ALA A 37 1.123 7.363 -2.299 1.00 0.27 N ATOM 542 CA ALA A 37 0.413 6.477 -1.389 1.00 0.34 C ATOM 543 C ALA A 37 -0.616 7.285 -0.595 1.00 0.55 C ATOM 544 O ALA A 37 -0.233 8.219 0.107 1.00 0.97 O ATOM 545 CB ALA A 37 1.447 5.851 -0.455 1.00 0.48 C ATOM 0 H ALA A 37 1.497 8.185 -1.825 1.00 0.27 H new ATOM 0 HA ALA A 37 -0.117 5.695 -1.932 1.00 0.34 H new ATOM 0 HB1 ALA A 37 0.947 5.179 0.243 1.00 0.48 H new ATOM 0 HB2 ALA A 37 2.175 5.290 -1.041 1.00 0.48 H new ATOM 0 HB3 ALA A 37 1.958 6.637 0.101 1.00 0.48 H new ATOM 551 N ASN A 38 -1.907 6.949 -0.707 1.00 0.31 N ATOM 552 CA ASN A 38 -3.007 7.718 -0.132 1.00 0.40 C ATOM 553 C ASN A 38 -3.962 6.751 0.558 1.00 0.31 C ATOM 554 O ASN A 38 -4.625 5.945 -0.097 1.00 0.25 O ATOM 555 CB ASN A 38 -3.740 8.520 -1.216 1.00 0.52 C ATOM 556 CG ASN A 38 -2.962 9.770 -1.622 1.00 0.78 C ATOM 557 OD1 ASN A 38 -3.305 10.877 -1.220 1.00 1.39 O ATOM 558 ND2 ASN A 38 -1.914 9.585 -2.417 1.00 1.25 N ATOM 0 H ASN A 38 -2.218 6.118 -1.210 1.00 0.31 H new ATOM 0 HA ASN A 38 -2.615 8.432 0.592 1.00 0.40 H new ATOM 0 HB2 ASN A 38 -3.896 7.889 -2.091 1.00 0.52 H new ATOM 0 HB3 ASN A 38 -4.726 8.808 -0.851 1.00 0.52 H new ATOM 0 HD21 ASN A 38 -1.356 10.383 -2.719 1.00 1.25 H new ATOM 0 HD22 ASN A 38 -1.668 8.645 -2.725 1.00 1.25 H new ATOM 565 N VAL A 39 -4.022 6.823 1.889 1.00 0.39 N ATOM 566 CA VAL A 39 -4.862 5.952 2.693 1.00 0.37 C ATOM 567 C VAL A 39 -6.291 6.499 2.777 1.00 0.32 C ATOM 568 O VAL A 39 -6.491 7.702 2.927 1.00 0.44 O ATOM 569 CB VAL A 39 -4.195 5.720 4.057 1.00 0.58 C ATOM 570 CG1 VAL A 39 -4.313 6.919 5.005 1.00 0.82 C ATOM 571 CG2 VAL A 39 -4.773 4.464 4.707 1.00 0.76 C ATOM 0 H VAL A 39 -3.483 7.494 2.437 1.00 0.39 H new ATOM 0 HA VAL A 39 -4.959 4.975 2.220 1.00 0.37 H new ATOM 0 HB VAL A 39 -3.129 5.587 3.870 1.00 0.58 H new ATOM 0 HG11 VAL A 39 -3.820 6.686 5.949 1.00 0.82 H new ATOM 0 HG12 VAL A 39 -3.837 7.789 4.552 1.00 0.82 H new ATOM 0 HG13 VAL A 39 -5.365 7.136 5.189 1.00 0.82 H new ATOM 0 HG21 VAL A 39 -4.297 4.303 5.674 1.00 0.76 H new ATOM 0 HG22 VAL A 39 -5.847 4.588 4.847 1.00 0.76 H new ATOM 0 HG23 VAL A 39 -4.588 3.604 4.064 1.00 0.76 H new ATOM 581 N ASN A 40 -7.279 5.603 2.683 1.00 0.26 N ATOM 582 CA ASN A 40 -8.706 5.865 2.782 1.00 0.28 C ATOM 583 C ASN A 40 -9.343 4.978 3.848 1.00 0.28 C ATOM 584 O ASN A 40 -10.197 4.133 3.568 1.00 0.26 O ATOM 585 CB ASN A 40 -9.379 5.662 1.418 1.00 0.29 C ATOM 586 CG ASN A 40 -10.781 6.265 1.409 1.00 0.80 C ATOM 587 OD1 ASN A 40 -11.132 7.067 2.268 1.00 0.96 O ATOM 588 ND2 ASN A 40 -11.619 5.847 0.465 1.00 1.25 N ATOM 0 H ASN A 40 -7.083 4.614 2.526 1.00 0.26 H new ATOM 0 HA ASN A 40 -8.851 6.903 3.082 1.00 0.28 H new ATOM 0 HB2 ASN A 40 -8.775 6.124 0.637 1.00 0.29 H new ATOM 0 HB3 ASN A 40 -9.435 4.598 1.190 1.00 0.29 H new ATOM 0 HD21 ASN A 40 -12.578 6.194 0.444 1.00 1.25 H new ATOM 0 HD22 ASN A 40 -11.303 5.179 -0.238 1.00 1.25 H new ATOM 595 N LEU A 41 -8.939 5.185 5.102 1.00 0.36 N ATOM 596 CA LEU A 41 -9.468 4.413 6.219 1.00 0.42 C ATOM 597 C LEU A 41 -10.951 4.675 6.465 1.00 0.44 C ATOM 598 O LEU A 41 -11.615 3.841 7.073 1.00 0.46 O ATOM 599 CB LEU A 41 -8.669 4.669 7.494 1.00 0.57 C ATOM 600 CG LEU A 41 -7.196 4.268 7.355 1.00 0.62 C ATOM 601 CD1 LEU A 41 -6.581 4.313 8.750 1.00 0.77 C ATOM 602 CD2 LEU A 41 -7.010 2.856 6.787 1.00 0.61 C ATOM 0 H LEU A 41 -8.245 5.884 5.367 1.00 0.36 H new ATOM 0 HA LEU A 41 -9.365 3.364 5.941 1.00 0.42 H new ATOM 0 HB2 LEU A 41 -8.731 5.726 7.752 1.00 0.57 H new ATOM 0 HB3 LEU A 41 -9.117 4.113 8.317 1.00 0.57 H new ATOM 0 HG LEU A 41 -6.718 4.958 6.660 1.00 0.62 H new ATOM 0 HD11 LEU A 41 -5.529 4.033 8.693 1.00 0.77 H new ATOM 0 HD12 LEU A 41 -6.666 5.322 9.153 1.00 0.77 H new ATOM 0 HD13 LEU A 41 -7.107 3.616 9.402 1.00 0.77 H new ATOM 0 HD21 LEU A 41 -5.946 2.631 6.713 1.00 0.61 H new ATOM 0 HD22 LEU A 41 -7.489 2.132 7.447 1.00 0.61 H new ATOM 0 HD23 LEU A 41 -7.463 2.799 5.797 1.00 0.61 H new ATOM 614 N ALA A 42 -11.493 5.767 5.920 1.00 0.47 N ATOM 615 CA ALA A 42 -12.933 5.993 5.875 1.00 0.53 C ATOM 616 C ALA A 42 -13.648 4.805 5.222 1.00 0.50 C ATOM 617 O ALA A 42 -14.840 4.603 5.437 1.00 0.63 O ATOM 618 CB ALA A 42 -13.229 7.282 5.106 1.00 0.58 C ATOM 0 H ALA A 42 -10.944 6.516 5.499 1.00 0.47 H new ATOM 0 HA ALA A 42 -13.305 6.092 6.895 1.00 0.53 H new ATOM 0 HB1 ALA A 42 -14.306 7.448 5.074 1.00 0.58 H new ATOM 0 HB2 ALA A 42 -12.747 8.122 5.605 1.00 0.58 H new ATOM 0 HB3 ALA A 42 -12.845 7.196 4.089 1.00 0.58 H new ATOM 624 N THR A 43 -12.918 4.034 4.411 1.00 0.40 N ATOM 625 CA THR A 43 -13.398 2.854 3.724 1.00 0.39 C ATOM 626 C THR A 43 -12.473 1.657 4.015 1.00 0.33 C ATOM 627 O THR A 43 -12.498 0.680 3.274 1.00 0.32 O ATOM 628 CB THR A 43 -13.465 3.231 2.232 1.00 0.42 C ATOM 629 OG1 THR A 43 -14.083 4.500 2.096 1.00 0.49 O ATOM 630 CG2 THR A 43 -14.261 2.247 1.380 1.00 0.48 C ATOM 0 H THR A 43 -11.937 4.232 4.214 1.00 0.40 H new ATOM 0 HA THR A 43 -14.385 2.540 4.063 1.00 0.39 H new ATOM 0 HB THR A 43 -12.434 3.225 1.878 1.00 0.42 H new ATOM 0 HG1 THR A 43 -14.125 4.743 1.148 1.00 0.49 H new ATOM 0 HG21 THR A 43 -14.262 2.582 0.343 1.00 0.48 H new ATOM 0 HG22 THR A 43 -13.804 1.259 1.442 1.00 0.48 H new ATOM 0 HG23 THR A 43 -15.287 2.196 1.746 1.00 0.48 H new ATOM 638 N GLU A 44 -11.640 1.716 5.065 1.00 0.32 N ATOM 639 CA GLU A 44 -10.659 0.680 5.395 1.00 0.31 C ATOM 640 C GLU A 44 -9.835 0.244 4.173 1.00 0.27 C ATOM 641 O GLU A 44 -9.486 -0.928 4.026 1.00 0.33 O ATOM 642 CB GLU A 44 -11.367 -0.502 6.072 1.00 0.38 C ATOM 643 CG GLU A 44 -12.065 -0.063 7.367 1.00 0.43 C ATOM 644 CD GLU A 44 -12.498 -1.257 8.208 1.00 1.44 C ATOM 645 OE1 GLU A 44 -12.872 -2.280 7.597 1.00 2.23 O ATOM 646 OE2 GLU A 44 -12.426 -1.127 9.447 1.00 2.42 O ATOM 0 H GLU A 44 -11.632 2.500 5.718 1.00 0.32 H new ATOM 0 HA GLU A 44 -9.938 1.099 6.097 1.00 0.31 H new ATOM 0 HB2 GLU A 44 -12.100 -0.931 5.388 1.00 0.38 H new ATOM 0 HB3 GLU A 44 -10.642 -1.285 6.294 1.00 0.38 H new ATOM 0 HG2 GLU A 44 -11.391 0.566 7.948 1.00 0.43 H new ATOM 0 HG3 GLU A 44 -12.936 0.545 7.123 1.00 0.43 H new ATOM 653 N THR A 45 -9.529 1.197 3.287 1.00 0.25 N ATOM 654 CA THR A 45 -8.954 0.944 1.978 1.00 0.27 C ATOM 655 C THR A 45 -7.776 1.886 1.809 1.00 0.24 C ATOM 656 O THR A 45 -7.738 2.946 2.431 1.00 0.23 O ATOM 657 CB THR A 45 -10.053 1.133 0.912 1.00 0.32 C ATOM 658 OG1 THR A 45 -11.027 0.123 1.060 1.00 0.55 O ATOM 659 CG2 THR A 45 -9.598 1.063 -0.551 1.00 0.35 C ATOM 0 H THR A 45 -9.681 2.188 3.473 1.00 0.25 H new ATOM 0 HA THR A 45 -8.585 -0.076 1.868 1.00 0.27 H new ATOM 0 HB THR A 45 -10.418 2.144 1.093 1.00 0.32 H new ATOM 0 HG1 THR A 45 -11.638 0.362 1.788 1.00 0.55 H new ATOM 0 HG21 THR A 45 -10.456 1.210 -1.206 1.00 0.35 H new ATOM 0 HG22 THR A 45 -8.860 1.842 -0.740 1.00 0.35 H new ATOM 0 HG23 THR A 45 -9.154 0.087 -0.748 1.00 0.35 H new ATOM 667 N VAL A 46 -6.798 1.505 0.994 1.00 0.26 N ATOM 668 CA VAL A 46 -5.687 2.366 0.637 1.00 0.23 C ATOM 669 C VAL A 46 -5.481 2.310 -0.866 1.00 0.23 C ATOM 670 O VAL A 46 -5.742 1.270 -1.477 1.00 0.27 O ATOM 671 CB VAL A 46 -4.457 1.949 1.444 1.00 0.34 C ATOM 672 CG1 VAL A 46 -4.050 0.489 1.199 1.00 0.49 C ATOM 673 CG2 VAL A 46 -3.247 2.836 1.146 1.00 0.30 C ATOM 0 H VAL A 46 -6.758 0.582 0.562 1.00 0.26 H new ATOM 0 HA VAL A 46 -5.888 3.408 0.886 1.00 0.23 H new ATOM 0 HB VAL A 46 -4.754 2.065 2.486 1.00 0.34 H new ATOM 0 HG11 VAL A 46 -3.171 0.251 1.798 1.00 0.49 H new ATOM 0 HG12 VAL A 46 -4.871 -0.170 1.481 1.00 0.49 H new ATOM 0 HG13 VAL A 46 -3.818 0.348 0.143 1.00 0.49 H new ATOM 0 HG21 VAL A 46 -2.397 2.503 1.741 1.00 0.30 H new ATOM 0 HG22 VAL A 46 -2.998 2.768 0.087 1.00 0.30 H new ATOM 0 HG23 VAL A 46 -3.483 3.870 1.397 1.00 0.30 H new ATOM 683 N ASN A 47 -5.055 3.439 -1.445 1.00 0.21 N ATOM 684 CA ASN A 47 -4.715 3.551 -2.850 1.00 0.26 C ATOM 685 C ASN A 47 -3.234 3.872 -2.942 1.00 0.21 C ATOM 686 O ASN A 47 -2.749 4.715 -2.190 1.00 0.27 O ATOM 687 CB ASN A 47 -5.549 4.649 -3.522 1.00 0.37 C ATOM 688 CG ASN A 47 -5.276 4.749 -5.026 1.00 1.10 C ATOM 689 OD1 ASN A 47 -6.053 4.253 -5.832 1.00 2.49 O ATOM 690 ND2 ASN A 47 -4.199 5.413 -5.438 1.00 0.81 N ATOM 0 H ASN A 47 -4.938 4.312 -0.931 1.00 0.21 H new ATOM 0 HA ASN A 47 -4.932 2.616 -3.367 1.00 0.26 H new ATOM 0 HB2 ASN A 47 -6.608 4.448 -3.360 1.00 0.37 H new ATOM 0 HB3 ASN A 47 -5.331 5.607 -3.051 1.00 0.37 H new ATOM 0 HD21 ASN A 47 -4.013 5.514 -6.436 1.00 0.81 H new ATOM 0 HD22 ASN A 47 -3.560 5.821 -4.756 1.00 0.81 H new ATOM 697 N VAL A 48 -2.519 3.236 -3.867 1.00 0.21 N ATOM 698 CA VAL A 48 -1.121 3.543 -4.115 1.00 0.22 C ATOM 699 C VAL A 48 -0.861 3.459 -5.616 1.00 0.21 C ATOM 700 O VAL A 48 -1.436 2.618 -6.303 1.00 0.23 O ATOM 701 CB VAL A 48 -0.205 2.676 -3.227 1.00 0.26 C ATOM 702 CG1 VAL A 48 -0.398 1.176 -3.460 1.00 0.27 C ATOM 703 CG2 VAL A 48 1.277 3.021 -3.414 1.00 0.30 C ATOM 0 H VAL A 48 -2.895 2.497 -4.461 1.00 0.21 H new ATOM 0 HA VAL A 48 -0.877 4.564 -3.822 1.00 0.22 H new ATOM 0 HB VAL A 48 -0.502 2.908 -2.204 1.00 0.26 H new ATOM 0 HG11 VAL A 48 0.273 0.617 -2.808 1.00 0.27 H new ATOM 0 HG12 VAL A 48 -1.430 0.903 -3.239 1.00 0.27 H new ATOM 0 HG13 VAL A 48 -0.175 0.938 -4.500 1.00 0.27 H new ATOM 0 HG21 VAL A 48 1.883 2.385 -2.769 1.00 0.30 H new ATOM 0 HG22 VAL A 48 1.560 2.858 -4.454 1.00 0.30 H new ATOM 0 HG23 VAL A 48 1.443 4.066 -3.153 1.00 0.30 H new ATOM 713 N ILE A 49 -0.047 4.386 -6.122 1.00 0.22 N ATOM 714 CA ILE A 49 0.328 4.516 -7.517 1.00 0.24 C ATOM 715 C ILE A 49 1.760 4.010 -7.638 1.00 0.27 C ATOM 716 O ILE A 49 2.606 4.388 -6.825 1.00 0.46 O ATOM 717 CB ILE A 49 0.199 5.982 -7.981 1.00 0.26 C ATOM 718 CG1 ILE A 49 -1.175 6.572 -7.600 1.00 0.30 C ATOM 719 CG2 ILE A 49 0.412 6.074 -9.501 1.00 0.35 C ATOM 720 CD1 ILE A 49 -1.322 8.040 -8.010 1.00 0.90 C ATOM 0 H ILE A 49 0.386 5.099 -5.535 1.00 0.22 H new ATOM 0 HA ILE A 49 -0.332 3.933 -8.159 1.00 0.24 H new ATOM 0 HB ILE A 49 0.967 6.566 -7.474 1.00 0.26 H new ATOM 0 HG12 ILE A 49 -1.962 5.986 -8.075 1.00 0.30 H new ATOM 0 HG13 ILE A 49 -1.318 6.484 -6.523 1.00 0.30 H new ATOM 0 HG21 ILE A 49 0.319 7.112 -9.819 1.00 0.35 H new ATOM 0 HG22 ILE A 49 1.407 5.705 -9.752 1.00 0.35 H new ATOM 0 HG23 ILE A 49 -0.338 5.470 -10.011 1.00 0.35 H new ATOM 0 HD11 ILE A 49 -2.307 8.403 -7.717 1.00 0.90 H new ATOM 0 HD12 ILE A 49 -0.555 8.635 -7.515 1.00 0.90 H new ATOM 0 HD13 ILE A 49 -1.209 8.129 -9.090 1.00 0.90 H new ATOM 732 N TYR A 50 2.026 3.149 -8.621 1.00 0.16 N ATOM 733 CA TYR A 50 3.336 2.572 -8.850 1.00 0.16 C ATOM 734 C TYR A 50 3.518 2.211 -10.318 1.00 0.17 C ATOM 735 O TYR A 50 2.545 2.123 -11.071 1.00 0.19 O ATOM 736 CB TYR A 50 3.537 1.331 -7.967 1.00 0.19 C ATOM 737 CG TYR A 50 2.373 0.350 -7.952 1.00 0.20 C ATOM 738 CD1 TYR A 50 2.085 -0.449 -9.076 1.00 1.83 C ATOM 739 CD2 TYR A 50 1.637 0.166 -6.769 1.00 1.80 C ATOM 740 CE1 TYR A 50 1.154 -1.498 -8.978 1.00 1.82 C ATOM 741 CE2 TYR A 50 0.731 -0.902 -6.663 1.00 1.82 C ATOM 742 CZ TYR A 50 0.516 -1.755 -7.756 1.00 0.28 C ATOM 743 OH TYR A 50 -0.167 -2.925 -7.581 1.00 0.33 O ATOM 0 H TYR A 50 1.321 2.833 -9.287 1.00 0.16 H new ATOM 0 HA TYR A 50 4.087 3.316 -8.584 1.00 0.16 H new ATOM 0 HB2 TYR A 50 4.430 0.805 -8.305 1.00 0.19 H new ATOM 0 HB3 TYR A 50 3.728 1.659 -6.945 1.00 0.19 H new ATOM 0 HD1 TYR A 50 2.581 -0.255 -10.016 1.00 1.83 H new ATOM 0 HD2 TYR A 50 1.768 0.846 -5.941 1.00 1.80 H new ATOM 0 HE1 TYR A 50 0.931 -2.105 -9.843 1.00 1.82 H new ATOM 0 HE2 TYR A 50 0.199 -1.067 -5.738 1.00 1.82 H new ATOM 0 HH TYR A 50 -0.550 -2.949 -6.679 1.00 0.33 H new ATOM 753 N ASP A 51 4.776 1.990 -10.704 1.00 0.21 N ATOM 754 CA ASP A 51 5.154 1.552 -12.031 1.00 0.24 C ATOM 755 C ASP A 51 5.244 0.023 -12.059 1.00 0.19 C ATOM 756 O ASP A 51 6.195 -0.512 -11.489 1.00 0.19 O ATOM 757 CB ASP A 51 6.505 2.183 -12.374 1.00 0.35 C ATOM 758 CG ASP A 51 6.836 1.936 -13.836 1.00 0.47 C ATOM 759 OD1 ASP A 51 6.648 0.775 -14.257 1.00 1.27 O ATOM 760 OD2 ASP A 51 7.239 2.907 -14.508 1.00 1.45 O ATOM 0 H ASP A 51 5.573 2.116 -10.080 1.00 0.21 H new ATOM 0 HA ASP A 51 4.411 1.861 -12.767 1.00 0.24 H new ATOM 0 HB2 ASP A 51 6.477 3.254 -12.175 1.00 0.35 H new ATOM 0 HB3 ASP A 51 7.285 1.761 -11.740 1.00 0.35 H new ATOM 765 N PRO A 52 4.336 -0.696 -12.748 1.00 0.30 N ATOM 766 CA PRO A 52 4.340 -2.152 -12.813 1.00 0.39 C ATOM 767 C PRO A 52 5.482 -2.723 -13.662 1.00 0.44 C ATOM 768 O PRO A 52 5.440 -3.904 -14.002 1.00 0.62 O ATOM 769 CB PRO A 52 2.959 -2.524 -13.360 1.00 0.58 C ATOM 770 CG PRO A 52 2.637 -1.358 -14.290 1.00 0.58 C ATOM 771 CD PRO A 52 3.269 -0.161 -13.578 1.00 0.40 C ATOM 0 HA PRO A 52 4.521 -2.587 -11.830 1.00 0.39 H new ATOM 0 HB2 PRO A 52 2.978 -3.474 -13.894 1.00 0.58 H new ATOM 0 HB3 PRO A 52 2.221 -2.621 -12.563 1.00 0.58 H new ATOM 0 HG2 PRO A 52 3.061 -1.506 -15.283 1.00 0.58 H new ATOM 0 HG3 PRO A 52 1.562 -1.229 -14.418 1.00 0.58 H new ATOM 0 HD2 PRO A 52 3.660 0.558 -14.298 1.00 0.40 H new ATOM 0 HD3 PRO A 52 2.531 0.365 -12.972 1.00 0.40 H new ATOM 779 N ALA A 53 6.509 -1.931 -13.983 1.00 0.36 N ATOM 780 CA ALA A 53 7.718 -2.443 -14.621 1.00 0.46 C ATOM 781 C ALA A 53 8.637 -2.961 -13.518 1.00 0.43 C ATOM 782 O ALA A 53 9.078 -4.107 -13.539 1.00 0.60 O ATOM 783 CB ALA A 53 8.398 -1.344 -15.445 1.00 0.51 C ATOM 0 H ALA A 53 6.523 -0.926 -13.809 1.00 0.36 H new ATOM 0 HA ALA A 53 7.477 -3.251 -15.311 1.00 0.46 H new ATOM 0 HB1 ALA A 53 9.297 -1.744 -15.913 1.00 0.51 H new ATOM 0 HB2 ALA A 53 7.713 -0.991 -16.216 1.00 0.51 H new ATOM 0 HB3 ALA A 53 8.667 -0.514 -14.792 1.00 0.51 H new ATOM 789 N GLU A 54 8.882 -2.089 -12.540 1.00 0.30 N ATOM 790 CA GLU A 54 9.692 -2.347 -11.362 1.00 0.29 C ATOM 791 C GLU A 54 8.830 -2.924 -10.238 1.00 0.25 C ATOM 792 O GLU A 54 9.222 -3.843 -9.523 1.00 0.39 O ATOM 793 CB GLU A 54 10.281 -1.003 -10.913 1.00 0.36 C ATOM 794 CG GLU A 54 11.369 -0.491 -11.869 1.00 0.50 C ATOM 795 CD GLU A 54 12.607 -1.382 -11.893 1.00 1.93 C ATOM 796 OE1 GLU A 54 12.990 -1.865 -10.805 1.00 2.97 O ATOM 797 OE2 GLU A 54 13.157 -1.558 -13.001 1.00 2.93 O ATOM 0 H GLU A 54 8.502 -1.143 -12.553 1.00 0.30 H new ATOM 0 HA GLU A 54 10.477 -3.067 -11.593 1.00 0.29 H new ATOM 0 HB2 GLU A 54 9.483 -0.264 -10.846 1.00 0.36 H new ATOM 0 HB3 GLU A 54 10.701 -1.110 -9.913 1.00 0.36 H new ATOM 0 HG2 GLU A 54 10.958 -0.423 -12.876 1.00 0.50 H new ATOM 0 HG3 GLU A 54 11.659 0.517 -11.574 1.00 0.50 H new ATOM 804 N THR A 55 7.673 -2.300 -10.032 1.00 0.24 N ATOM 805 CA THR A 55 6.894 -2.328 -8.812 1.00 0.24 C ATOM 806 C THR A 55 5.411 -2.621 -8.951 1.00 0.32 C ATOM 807 O THR A 55 4.675 -1.897 -9.610 1.00 0.52 O ATOM 808 CB THR A 55 7.090 -0.996 -8.128 1.00 0.35 C ATOM 809 OG1 THR A 55 8.469 -0.816 -7.914 1.00 0.60 O ATOM 810 CG2 THR A 55 6.484 -0.956 -6.743 1.00 0.49 C ATOM 0 H THR A 55 7.236 -1.731 -10.757 1.00 0.24 H new ATOM 0 HA THR A 55 7.264 -3.176 -8.236 1.00 0.24 H new ATOM 0 HB THR A 55 6.625 -0.243 -8.764 1.00 0.35 H new ATOM 0 HG1 THR A 55 8.607 -0.270 -7.112 1.00 0.60 H new ATOM 0 HG21 THR A 55 6.655 0.025 -6.299 1.00 0.49 H new ATOM 0 HG22 THR A 55 5.412 -1.142 -6.809 1.00 0.49 H new ATOM 0 HG23 THR A 55 6.947 -1.722 -6.121 1.00 0.49 H new ATOM 818 N GLY A 56 4.935 -3.584 -8.163 1.00 0.29 N ATOM 819 CA GLY A 56 3.528 -3.664 -7.869 1.00 0.48 C ATOM 820 C GLY A 56 3.292 -4.584 -6.686 1.00 0.31 C ATOM 821 O GLY A 56 4.212 -4.907 -5.931 1.00 0.24 O ATOM 0 H GLY A 56 5.506 -4.307 -7.726 1.00 0.29 H new ATOM 0 HA2 GLY A 56 3.138 -2.670 -7.650 1.00 0.48 H new ATOM 0 HA3 GLY A 56 2.987 -4.034 -8.740 1.00 0.48 H new ATOM 825 N THR A 57 2.036 -5.003 -6.573 1.00 0.30 N ATOM 826 CA THR A 57 1.465 -5.892 -5.576 1.00 0.25 C ATOM 827 C THR A 57 2.432 -7.004 -5.150 1.00 0.21 C ATOM 828 O THR A 57 2.556 -7.276 -3.962 1.00 0.22 O ATOM 829 CB THR A 57 0.093 -6.370 -6.076 1.00 0.30 C ATOM 830 OG1 THR A 57 -0.537 -7.195 -5.127 1.00 0.63 O ATOM 831 CG2 THR A 57 0.107 -7.020 -7.464 1.00 0.43 C ATOM 0 H THR A 57 1.329 -4.698 -7.242 1.00 0.30 H new ATOM 0 HA THR A 57 1.299 -5.353 -4.643 1.00 0.25 H new ATOM 0 HB THR A 57 -0.497 -5.462 -6.199 1.00 0.30 H new ATOM 0 HG1 THR A 57 -0.376 -6.841 -4.227 1.00 0.63 H new ATOM 0 HG21 THR A 57 -0.904 -7.326 -7.733 1.00 0.43 H new ATOM 0 HG22 THR A 57 0.477 -6.304 -8.198 1.00 0.43 H new ATOM 0 HG23 THR A 57 0.758 -7.894 -7.450 1.00 0.43 H new ATOM 839 N ALA A 58 3.162 -7.609 -6.092 1.00 0.25 N ATOM 840 CA ALA A 58 4.191 -8.599 -5.795 1.00 0.25 C ATOM 841 C ALA A 58 5.163 -8.126 -4.702 1.00 0.22 C ATOM 842 O ALA A 58 5.359 -8.806 -3.698 1.00 0.25 O ATOM 843 CB ALA A 58 4.956 -8.928 -7.083 1.00 0.28 C ATOM 0 H ALA A 58 3.051 -7.421 -7.088 1.00 0.25 H new ATOM 0 HA ALA A 58 3.699 -9.492 -5.410 1.00 0.25 H new ATOM 0 HB1 ALA A 58 5.727 -9.668 -6.869 1.00 0.28 H new ATOM 0 HB2 ALA A 58 4.265 -9.329 -7.825 1.00 0.28 H new ATOM 0 HB3 ALA A 58 5.420 -8.022 -7.472 1.00 0.28 H new ATOM 849 N ALA A 59 5.796 -6.970 -4.917 1.00 0.19 N ATOM 850 CA ALA A 59 6.747 -6.403 -3.968 1.00 0.19 C ATOM 851 C ALA A 59 5.985 -5.857 -2.770 1.00 0.18 C ATOM 852 O ALA A 59 6.426 -5.932 -1.621 1.00 0.22 O ATOM 853 CB ALA A 59 7.567 -5.303 -4.649 1.00 0.24 C ATOM 0 H ALA A 59 5.661 -6.404 -5.755 1.00 0.19 H new ATOM 0 HA ALA A 59 7.438 -7.173 -3.624 1.00 0.19 H new ATOM 0 HB1 ALA A 59 8.276 -4.883 -3.935 1.00 0.24 H new ATOM 0 HB2 ALA A 59 8.110 -5.725 -5.495 1.00 0.24 H new ATOM 0 HB3 ALA A 59 6.899 -4.517 -5.002 1.00 0.24 H new ATOM 859 N ILE A 60 4.839 -5.253 -3.079 1.00 0.16 N ATOM 860 CA ILE A 60 4.055 -4.511 -2.127 1.00 0.17 C ATOM 861 C ILE A 60 3.601 -5.431 -1.001 1.00 0.17 C ATOM 862 O ILE A 60 3.958 -5.164 0.138 1.00 0.21 O ATOM 863 CB ILE A 60 2.974 -3.713 -2.881 1.00 0.20 C ATOM 864 CG1 ILE A 60 3.513 -2.291 -3.055 1.00 0.30 C ATOM 865 CG2 ILE A 60 1.594 -3.714 -2.213 1.00 0.26 C ATOM 866 CD1 ILE A 60 2.810 -1.480 -4.141 1.00 0.73 C ATOM 0 H ILE A 60 4.434 -5.273 -4.015 1.00 0.16 H new ATOM 0 HA ILE A 60 4.632 -3.748 -1.605 1.00 0.17 H new ATOM 0 HB ILE A 60 2.792 -4.198 -3.840 1.00 0.20 H new ATOM 0 HG12 ILE A 60 3.421 -1.762 -2.106 1.00 0.30 H new ATOM 0 HG13 ILE A 60 4.576 -2.344 -3.289 1.00 0.30 H new ATOM 0 HG21 ILE A 60 0.898 -3.128 -2.814 1.00 0.26 H new ATOM 0 HG22 ILE A 60 1.230 -4.738 -2.132 1.00 0.26 H new ATOM 0 HG23 ILE A 60 1.671 -3.276 -1.218 1.00 0.26 H new ATOM 0 HD11 ILE A 60 3.254 -0.486 -4.197 1.00 0.73 H new ATOM 0 HD12 ILE A 60 2.923 -1.983 -5.101 1.00 0.73 H new ATOM 0 HD13 ILE A 60 1.751 -1.391 -3.901 1.00 0.73 H new ATOM 878 N GLN A 61 2.899 -6.532 -1.291 1.00 0.17 N ATOM 879 CA GLN A 61 2.520 -7.522 -0.283 1.00 0.17 C ATOM 880 C GLN A 61 3.711 -7.853 0.613 1.00 0.18 C ATOM 881 O GLN A 61 3.611 -7.755 1.831 1.00 0.20 O ATOM 882 CB GLN A 61 2.059 -8.830 -0.932 1.00 0.24 C ATOM 883 CG GLN A 61 0.547 -9.041 -1.016 1.00 0.34 C ATOM 884 CD GLN A 61 -0.074 -8.403 -2.244 1.00 0.44 C ATOM 885 OE1 GLN A 61 -0.011 -7.083 -2.340 1.00 0.84 O flip ATOM 886 NE2 GLN A 61 -0.595 -9.095 -3.112 1.00 0.34 N flip ATOM 0 H GLN A 61 2.579 -6.760 -2.232 1.00 0.17 H new ATOM 0 HA GLN A 61 1.706 -7.087 0.297 1.00 0.17 H new ATOM 0 HB2 GLN A 61 2.469 -8.876 -1.941 1.00 0.24 H new ATOM 0 HB3 GLN A 61 2.491 -9.661 -0.375 1.00 0.24 H new ATOM 0 HG2 GLN A 61 0.335 -10.110 -1.022 1.00 0.34 H new ATOM 0 HG3 GLN A 61 0.078 -8.628 -0.123 1.00 0.34 H new ATOM 0 HE21 GLN A 61 -0.626 -10.109 -3.006 1.00 0.34 H new ATOM 0 HE22 GLN A 61 -0.997 -8.657 -3.940 1.00 0.34 H new ATOM 895 N GLU A 62 4.827 -8.247 -0.006 1.00 0.19 N ATOM 896 CA GLU A 62 6.059 -8.572 0.693 1.00 0.22 C ATOM 897 C GLU A 62 6.381 -7.541 1.769 1.00 0.24 C ATOM 898 O GLU A 62 6.633 -7.875 2.932 1.00 0.28 O ATOM 899 CB GLU A 62 7.212 -8.687 -0.328 1.00 0.27 C ATOM 900 CG GLU A 62 8.077 -9.927 -0.106 1.00 0.38 C ATOM 901 CD GLU A 62 8.683 -9.923 1.291 1.00 1.22 C ATOM 902 OE1 GLU A 62 9.344 -8.924 1.665 1.00 2.18 O ATOM 903 OE2 GLU A 62 8.380 -10.847 2.078 1.00 2.19 O ATOM 0 H GLU A 62 4.894 -8.348 -1.019 1.00 0.19 H new ATOM 0 HA GLU A 62 5.931 -9.529 1.199 1.00 0.22 H new ATOM 0 HB2 GLU A 62 6.798 -8.714 -1.336 1.00 0.27 H new ATOM 0 HB3 GLU A 62 7.838 -7.797 -0.265 1.00 0.27 H new ATOM 0 HG2 GLU A 62 7.475 -10.825 -0.243 1.00 0.38 H new ATOM 0 HG3 GLU A 62 8.872 -9.959 -0.851 1.00 0.38 H new ATOM 910 N LYS A 63 6.387 -6.269 1.380 1.00 0.26 N ATOM 911 CA LYS A 63 6.689 -5.225 2.316 1.00 0.29 C ATOM 912 C LYS A 63 5.545 -5.044 3.312 1.00 0.29 C ATOM 913 O LYS A 63 5.826 -4.967 4.501 1.00 0.29 O ATOM 914 CB LYS A 63 7.109 -3.964 1.564 1.00 0.30 C ATOM 915 CG LYS A 63 8.619 -3.736 1.739 1.00 0.31 C ATOM 916 CD LYS A 63 9.438 -4.865 1.073 1.00 0.41 C ATOM 917 CE LYS A 63 10.312 -5.679 2.040 1.00 0.89 C ATOM 918 NZ LYS A 63 11.467 -4.903 2.536 1.00 1.93 N ATOM 0 H LYS A 63 6.187 -5.953 0.431 1.00 0.26 H new ATOM 0 HA LYS A 63 7.546 -5.496 2.933 1.00 0.29 H new ATOM 0 HB2 LYS A 63 6.866 -4.062 0.506 1.00 0.30 H new ATOM 0 HB3 LYS A 63 6.555 -3.103 1.940 1.00 0.30 H new ATOM 0 HG2 LYS A 63 8.897 -2.776 1.303 1.00 0.31 H new ATOM 0 HG3 LYS A 63 8.861 -3.686 2.801 1.00 0.31 H new ATOM 0 HD2 LYS A 63 8.751 -5.543 0.566 1.00 0.41 H new ATOM 0 HD3 LYS A 63 10.078 -4.428 0.306 1.00 0.41 H new ATOM 0 HE2 LYS A 63 9.707 -6.007 2.885 1.00 0.89 H new ATOM 0 HE3 LYS A 63 10.669 -6.577 1.536 1.00 0.89 H new ATOM 0 HZ1 LYS A 63 12.028 -5.492 3.185 1.00 1.93 H new ATOM 0 HZ2 LYS A 63 12.060 -4.611 1.733 1.00 1.93 H new ATOM 0 HZ3 LYS A 63 11.128 -4.059 3.040 1.00 1.93 H new ATOM 932 N ILE A 64 4.280 -5.016 2.880 1.00 0.28 N ATOM 933 CA ILE A 64 3.133 -4.871 3.762 1.00 0.27 C ATOM 934 C ILE A 64 3.207 -5.905 4.906 1.00 0.25 C ATOM 935 O ILE A 64 3.047 -5.559 6.080 1.00 0.26 O ATOM 936 CB ILE A 64 1.812 -5.015 2.979 1.00 0.28 C ATOM 937 CG1 ILE A 64 1.524 -3.960 1.903 1.00 0.35 C ATOM 938 CG2 ILE A 64 0.680 -5.001 4.007 1.00 0.28 C ATOM 939 CD1 ILE A 64 1.169 -2.584 2.443 1.00 0.49 C ATOM 0 H ILE A 64 4.028 -5.095 1.895 1.00 0.28 H new ATOM 0 HA ILE A 64 3.156 -3.871 4.195 1.00 0.27 H new ATOM 0 HB ILE A 64 1.896 -5.945 2.416 1.00 0.28 H new ATOM 0 HG12 ILE A 64 2.399 -3.868 1.260 1.00 0.35 H new ATOM 0 HG13 ILE A 64 0.704 -4.313 1.278 1.00 0.35 H new ATOM 0 HG21 ILE A 64 -0.277 -5.101 3.495 1.00 0.28 H new ATOM 0 HG22 ILE A 64 0.809 -5.831 4.701 1.00 0.28 H new ATOM 0 HG23 ILE A 64 0.701 -4.061 4.558 1.00 0.28 H new ATOM 0 HD11 ILE A 64 0.982 -1.904 1.612 1.00 0.49 H new ATOM 0 HD12 ILE A 64 0.274 -2.656 3.062 1.00 0.49 H new ATOM 0 HD13 ILE A 64 1.996 -2.204 3.043 1.00 0.49 H new ATOM 951 N GLU A 65 3.490 -7.169 4.567 1.00 0.23 N ATOM 952 CA GLU A 65 3.719 -8.229 5.538 1.00 0.24 C ATOM 953 C GLU A 65 4.776 -7.783 6.551 1.00 0.25 C ATOM 954 O GLU A 65 4.594 -7.904 7.759 1.00 0.29 O ATOM 955 CB GLU A 65 4.156 -9.497 4.792 1.00 0.26 C ATOM 956 CG GLU A 65 2.980 -10.222 4.125 1.00 0.36 C ATOM 957 CD GLU A 65 2.400 -11.293 5.040 1.00 0.50 C ATOM 958 OE1 GLU A 65 3.007 -12.384 5.072 1.00 1.73 O ATOM 959 OE2 GLU A 65 1.378 -10.999 5.696 1.00 1.80 O ATOM 0 H GLU A 65 3.566 -7.481 3.599 1.00 0.23 H new ATOM 0 HA GLU A 65 2.803 -8.446 6.088 1.00 0.24 H new ATOM 0 HB2 GLU A 65 4.893 -9.232 4.033 1.00 0.26 H new ATOM 0 HB3 GLU A 65 4.647 -10.174 5.491 1.00 0.26 H new ATOM 0 HG2 GLU A 65 2.204 -9.501 3.868 1.00 0.36 H new ATOM 0 HG3 GLU A 65 3.313 -10.678 3.193 1.00 0.36 H new ATOM 966 N LYS A 66 5.882 -7.226 6.056 1.00 0.28 N ATOM 967 CA LYS A 66 7.008 -6.821 6.880 1.00 0.30 C ATOM 968 C LYS A 66 6.655 -5.620 7.763 1.00 0.28 C ATOM 969 O LYS A 66 7.092 -5.548 8.908 1.00 0.36 O ATOM 970 CB LYS A 66 8.207 -6.500 5.977 1.00 0.39 C ATOM 971 CG LYS A 66 9.517 -7.075 6.538 1.00 0.62 C ATOM 972 CD LYS A 66 10.092 -8.256 5.734 1.00 1.52 C ATOM 973 CE LYS A 66 9.122 -9.419 5.443 1.00 2.67 C ATOM 974 NZ LYS A 66 8.497 -9.330 4.105 1.00 4.64 N ATOM 0 H LYS A 66 6.017 -7.044 5.061 1.00 0.28 H new ATOM 0 HA LYS A 66 7.266 -7.644 7.547 1.00 0.30 H new ATOM 0 HB2 LYS A 66 8.030 -6.905 4.981 1.00 0.39 H new ATOM 0 HB3 LYS A 66 8.301 -5.419 5.869 1.00 0.39 H new ATOM 0 HG2 LYS A 66 10.262 -6.280 6.575 1.00 0.62 H new ATOM 0 HG3 LYS A 66 9.346 -7.399 7.565 1.00 0.62 H new ATOM 0 HD2 LYS A 66 10.464 -7.874 4.783 1.00 1.52 H new ATOM 0 HD3 LYS A 66 10.950 -8.653 6.276 1.00 1.52 H new ATOM 0 HE2 LYS A 66 9.661 -10.363 5.524 1.00 2.67 H new ATOM 0 HE3 LYS A 66 8.341 -9.432 6.203 1.00 2.67 H new ATOM 0 HZ1 LYS A 66 8.261 -10.285 3.768 1.00 4.64 H new ATOM 0 HZ2 LYS A 66 7.630 -8.759 4.164 1.00 4.64 H new ATOM 0 HZ3 LYS A 66 9.161 -8.883 3.441 1.00 4.64 H new ATOM 988 N LEU A 67 5.865 -4.679 7.234 1.00 0.25 N ATOM 989 CA LEU A 67 5.274 -3.591 7.994 1.00 0.27 C ATOM 990 C LEU A 67 4.451 -4.136 9.170 1.00 0.28 C ATOM 991 O LEU A 67 4.241 -3.414 10.142 1.00 0.31 O ATOM 992 CB LEU A 67 4.418 -2.720 7.053 1.00 0.26 C ATOM 993 CG LEU A 67 5.155 -1.599 6.301 1.00 0.33 C ATOM 994 CD1 LEU A 67 5.765 -0.572 7.257 1.00 0.92 C ATOM 995 CD2 LEU A 67 6.202 -2.058 5.287 1.00 0.56 C ATOM 0 H LEU A 67 5.618 -4.659 6.244 1.00 0.25 H new ATOM 0 HA LEU A 67 6.063 -2.970 8.418 1.00 0.27 H new ATOM 0 HB2 LEU A 67 3.947 -3.372 6.318 1.00 0.26 H new ATOM 0 HB3 LEU A 67 3.617 -2.269 7.639 1.00 0.26 H new ATOM 0 HG LEU A 67 4.365 -1.131 5.713 1.00 0.33 H new ATOM 0 HD11 LEU A 67 6.276 0.201 6.683 1.00 0.92 H new ATOM 0 HD12 LEU A 67 4.975 -0.118 7.855 1.00 0.92 H new ATOM 0 HD13 LEU A 67 6.479 -1.067 7.915 1.00 0.92 H new ATOM 0 HD21 LEU A 67 6.659 -1.187 4.816 1.00 0.56 H new ATOM 0 HD22 LEU A 67 6.970 -2.640 5.796 1.00 0.56 H new ATOM 0 HD23 LEU A 67 5.725 -2.674 4.525 1.00 0.56 H new ATOM 1007 N GLY A 68 4.002 -5.396 9.095 1.00 0.28 N ATOM 1008 CA GLY A 68 3.334 -6.093 10.181 1.00 0.31 C ATOM 1009 C GLY A 68 1.826 -6.094 9.978 1.00 0.29 C ATOM 1010 O GLY A 68 1.073 -6.097 10.951 1.00 0.33 O ATOM 0 H GLY A 68 4.100 -5.965 8.254 1.00 0.28 H new ATOM 0 HA2 GLY A 68 3.698 -7.119 10.239 1.00 0.31 H new ATOM 0 HA3 GLY A 68 3.577 -5.615 11.130 1.00 0.31 H new ATOM 1014 N TYR A 69 1.377 -6.072 8.719 1.00 0.27 N ATOM 1015 CA TYR A 69 -0.041 -6.066 8.385 1.00 0.29 C ATOM 1016 C TYR A 69 -0.254 -6.938 7.170 1.00 0.28 C ATOM 1017 O TYR A 69 0.702 -7.415 6.571 1.00 0.33 O ATOM 1018 CB TYR A 69 -0.503 -4.634 8.088 1.00 0.30 C ATOM 1019 CG TYR A 69 -0.272 -3.666 9.225 1.00 0.31 C ATOM 1020 CD1 TYR A 69 0.993 -3.080 9.395 1.00 1.51 C ATOM 1021 CD2 TYR A 69 -1.329 -3.305 10.077 1.00 1.68 C ATOM 1022 CE1 TYR A 69 1.214 -2.171 10.438 1.00 1.52 C ATOM 1023 CE2 TYR A 69 -1.116 -2.367 11.101 1.00 1.70 C ATOM 1024 CZ TYR A 69 0.161 -1.815 11.296 1.00 0.44 C ATOM 1025 OH TYR A 69 0.362 -0.881 12.269 1.00 0.56 O ATOM 0 H TYR A 69 1.992 -6.058 7.905 1.00 0.27 H new ATOM 0 HA TYR A 69 -0.621 -6.451 9.224 1.00 0.29 H new ATOM 0 HB2 TYR A 69 0.020 -4.271 7.203 1.00 0.30 H new ATOM 0 HB3 TYR A 69 -1.566 -4.649 7.847 1.00 0.30 H new ATOM 0 HD1 TYR A 69 1.798 -3.331 8.720 1.00 1.51 H new ATOM 0 HD2 TYR A 69 -2.305 -3.748 9.945 1.00 1.68 H new ATOM 0 HE1 TYR A 69 2.195 -1.744 10.582 1.00 1.52 H new ATOM 0 HE2 TYR A 69 -1.935 -2.070 11.739 1.00 1.70 H new ATOM 0 HH TYR A 69 -0.468 -0.750 12.773 1.00 0.56 H new ATOM 1035 N HIS A 70 -1.518 -7.132 6.809 1.00 0.35 N ATOM 1036 CA HIS A 70 -1.903 -7.999 5.733 1.00 0.35 C ATOM 1037 C HIS A 70 -2.891 -7.244 4.858 1.00 0.36 C ATOM 1038 O HIS A 70 -3.946 -6.812 5.320 1.00 0.45 O ATOM 1039 CB HIS A 70 -2.400 -9.342 6.275 1.00 0.47 C ATOM 1040 CG HIS A 70 -3.248 -9.415 7.529 1.00 1.65 C ATOM 1041 ND1 HIS A 70 -3.464 -8.469 8.509 1.00 3.67 N ATOM 1042 CD2 HIS A 70 -3.791 -10.580 7.990 1.00 2.09 C ATOM 1043 CE1 HIS A 70 -4.163 -9.049 9.500 1.00 4.29 C ATOM 1044 NE2 HIS A 70 -4.382 -10.344 9.233 1.00 3.29 N ATOM 0 H HIS A 70 -2.306 -6.678 7.271 1.00 0.35 H new ATOM 0 HA HIS A 70 -1.057 -8.267 5.100 1.00 0.35 H new ATOM 0 HB2 HIS A 70 -2.970 -9.816 5.477 1.00 0.47 H new ATOM 0 HB3 HIS A 70 -1.520 -9.961 6.449 1.00 0.47 H new ATOM 0 HD1 HIS A 70 -3.149 -7.499 8.486 1.00 3.67 H new ATOM 0 HD2 HIS A 70 -3.767 -11.530 7.477 1.00 2.09 H new ATOM 0 HE1 HIS A 70 -4.502 -8.540 10.390 1.00 4.29 H new ATOM 1052 N VAL A 71 -2.493 -7.031 3.606 1.00 0.30 N ATOM 1053 CA VAL A 71 -3.318 -6.389 2.597 1.00 0.26 C ATOM 1054 C VAL A 71 -4.230 -7.439 1.969 1.00 0.37 C ATOM 1055 O VAL A 71 -3.829 -8.593 1.815 1.00 0.54 O ATOM 1056 CB VAL A 71 -2.436 -5.675 1.560 1.00 0.40 C ATOM 1057 CG1 VAL A 71 -1.640 -6.642 0.681 1.00 0.62 C ATOM 1058 CG2 VAL A 71 -3.260 -4.760 0.664 1.00 0.50 C ATOM 0 H VAL A 71 -1.573 -7.306 3.263 1.00 0.30 H new ATOM 0 HA VAL A 71 -3.946 -5.621 3.049 1.00 0.26 H new ATOM 0 HB VAL A 71 -1.728 -5.085 2.141 1.00 0.40 H new ATOM 0 HG11 VAL A 71 -1.038 -6.076 -0.030 1.00 0.62 H new ATOM 0 HG12 VAL A 71 -0.987 -7.249 1.307 1.00 0.62 H new ATOM 0 HG13 VAL A 71 -2.328 -7.291 0.138 1.00 0.62 H new ATOM 0 HG21 VAL A 71 -2.605 -4.271 -0.057 1.00 0.50 H new ATOM 0 HG22 VAL A 71 -4.009 -5.348 0.134 1.00 0.50 H new ATOM 0 HG23 VAL A 71 -3.756 -4.005 1.273 1.00 0.50 H new ATOM 1068 N VAL A 72 -5.448 -7.038 1.610 1.00 0.38 N ATOM 1069 CA VAL A 72 -6.431 -7.876 0.949 1.00 0.62 C ATOM 1070 C VAL A 72 -6.804 -7.283 -0.407 1.00 0.86 C ATOM 1071 O VAL A 72 -7.408 -6.215 -0.483 1.00 1.47 O ATOM 1072 CB VAL A 72 -7.641 -8.147 1.865 1.00 0.79 C ATOM 1073 CG1 VAL A 72 -7.521 -9.565 2.411 1.00 0.71 C ATOM 1074 CG2 VAL A 72 -7.698 -7.247 3.109 1.00 1.43 C ATOM 0 H VAL A 72 -5.783 -6.090 1.779 1.00 0.38 H new ATOM 0 HA VAL A 72 -5.995 -8.855 0.749 1.00 0.62 H new ATOM 0 HB VAL A 72 -8.524 -7.967 1.252 1.00 0.79 H new ATOM 0 HG11 VAL A 72 -8.369 -9.777 3.063 1.00 0.71 H new ATOM 0 HG12 VAL A 72 -7.513 -10.274 1.583 1.00 0.71 H new ATOM 0 HG13 VAL A 72 -6.595 -9.659 2.978 1.00 0.71 H new ATOM 0 HG21 VAL A 72 -8.578 -7.500 3.701 1.00 1.43 H new ATOM 0 HG22 VAL A 72 -6.801 -7.398 3.709 1.00 1.43 H new ATOM 0 HG23 VAL A 72 -7.756 -6.203 2.801 1.00 1.43 H new