USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 460 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 48 LYS NZ :NH3+ -151:sc= 0.543 (180deg=0) USER MOD Set 1.2: A 56 TYR OH : rot 130:sc= 0.505 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 1.22 (180deg=1.22) USER MOD Single : A 21 LYS NZ :NH3+ -168:sc= 1.21 (180deg=1.13) USER MOD Single : A 25 LYS NZ :NH3+ -122:sc= 0.306! (180deg=0.141) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 31 GLN : amide:sc= -0.0732 K(o=-0.073,f=-0.86) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= -1.23 K(o=-1.2,f=0.035) USER MOD Single : A 43 ASN : amide:sc= -1.54 K(o=-1.5,f=-0.39) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= -0.0219 USER MOD Single : A 53 LYS NZ :NH3+ -166:sc= -0.0233 (180deg=-0.208) USER MOD Single : A 57 SER OG : rot 3:sc= -0.237 USER MOD Single : A 59 THR OG1 : rot -125:sc= 2.19 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 LYS NZ :NH3+ -164:sc= -0.0596 (180deg=-0.339) USER MOD Single : A 74 THR OG1 : rot 5:sc= 0.997 USER MOD Single : A 75 TYR OH : rot 93:sc= 0.334 USER MOD Single : A 76 GLN : amide:sc= -0.105 X(o=-0.1,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 19 1.416 -1.829 0.257 1.00 13.00 N ATOM 2 CA LYS A 19 2.318 -1.470 -0.866 1.00 3.51 C ATOM 3 C LYS A 19 1.580 -0.700 -1.961 1.00 1.31 C ATOM 4 O LYS A 19 2.108 -0.516 -3.058 1.00 63.42 O ATOM 5 CB LYS A 19 2.979 -2.734 -1.447 1.00 64.13 C ATOM 6 CG LYS A 19 2.018 -3.881 -1.748 1.00 73.31 C ATOM 7 CD LYS A 19 1.163 -3.622 -2.980 1.00 64.32 C ATOM 8 CE LYS A 19 0.124 -4.713 -3.173 1.00 15.14 C ATOM 9 NZ LYS A 19 -0.750 -4.446 -4.342 1.00 11.31 N ATOM 0 HA LYS A 19 3.094 -0.814 -0.471 1.00 3.51 H new ATOM 0 HB2 LYS A 19 3.499 -2.465 -2.366 1.00 64.13 H new ATOM 0 HB3 LYS A 19 3.734 -3.087 -0.745 1.00 64.13 H new ATOM 0 HG2 LYS A 19 2.588 -4.799 -1.893 1.00 73.31 H new ATOM 0 HG3 LYS A 19 1.369 -4.041 -0.887 1.00 73.31 H new ATOM 0 HD2 LYS A 19 0.666 -2.657 -2.883 1.00 64.32 H new ATOM 0 HD3 LYS A 19 1.801 -3.565 -3.862 1.00 64.32 H new ATOM 0 HE2 LYS A 19 0.625 -5.672 -3.306 1.00 15.14 H new ATOM 0 HE3 LYS A 19 -0.487 -4.795 -2.274 1.00 15.14 H new ATOM 0 HZ1 LYS A 19 -1.445 -5.214 -4.439 1.00 11.31 H new ATOM 0 HZ2 LYS A 19 -1.248 -3.544 -4.204 1.00 11.31 H new ATOM 0 HZ3 LYS A 19 -0.170 -4.393 -5.204 1.00 11.31 H new ATOM 25 N ASP A 20 0.365 -0.246 -1.669 1.00 54.02 N ATOM 26 CA ASP A 20 -0.437 0.449 -2.671 1.00 73.53 C ATOM 27 C ASP A 20 -0.436 1.947 -2.409 1.00 12.41 C ATOM 28 O ASP A 20 -1.073 2.422 -1.466 1.00 62.32 O ATOM 29 CB ASP A 20 -1.882 -0.071 -2.682 1.00 32.02 C ATOM 30 CG ASP A 20 -1.980 -1.551 -2.998 1.00 21.13 C ATOM 31 OD1 ASP A 20 -1.722 -1.941 -4.154 1.00 2.04 O ATOM 32 OD2 ASP A 20 -2.328 -2.335 -2.094 1.00 52.14 O ATOM 0 H ASP A 20 -0.082 -0.345 -0.758 1.00 54.02 H new ATOM 0 HA ASP A 20 0.010 0.254 -3.646 1.00 73.53 H new ATOM 0 HB2 ASP A 20 -2.337 0.118 -1.710 1.00 32.02 H new ATOM 0 HB3 ASP A 20 -2.458 0.490 -3.418 1.00 32.02 H new ATOM 37 N LYS A 21 0.291 2.690 -3.228 1.00 4.35 N ATOM 38 CA LYS A 21 0.351 4.135 -3.092 1.00 74.45 C ATOM 39 C LYS A 21 -0.159 4.820 -4.352 1.00 10.21 C ATOM 40 O LYS A 21 0.299 4.538 -5.458 1.00 24.23 O ATOM 41 CB LYS A 21 1.773 4.592 -2.770 1.00 50.55 C ATOM 42 CG LYS A 21 1.890 5.244 -1.401 1.00 41.34 C ATOM 43 CD LYS A 21 1.561 4.267 -0.281 1.00 12.50 C ATOM 44 CE LYS A 21 1.304 4.982 1.040 1.00 2.32 C ATOM 45 NZ LYS A 21 2.446 5.836 1.456 1.00 62.13 N ATOM 0 H LYS A 21 0.849 2.315 -3.995 1.00 4.35 H new ATOM 0 HA LYS A 21 -0.296 4.422 -2.263 1.00 74.45 H new ATOM 0 HB2 LYS A 21 2.444 3.734 -2.817 1.00 50.55 H new ATOM 0 HB3 LYS A 21 2.104 5.298 -3.532 1.00 50.55 H new ATOM 0 HG2 LYS A 21 2.902 5.626 -1.265 1.00 41.34 H new ATOM 0 HG3 LYS A 21 1.217 6.100 -1.347 1.00 41.34 H new ATOM 0 HD2 LYS A 21 0.682 3.683 -0.555 1.00 12.50 H new ATOM 0 HD3 LYS A 21 2.385 3.564 -0.159 1.00 12.50 H new ATOM 0 HE2 LYS A 21 0.409 5.597 0.948 1.00 2.32 H new ATOM 0 HE3 LYS A 21 1.105 4.243 1.817 1.00 2.32 H new ATOM 0 HZ1 LYS A 21 2.313 6.137 2.443 1.00 62.13 H new ATOM 0 HZ2 LYS A 21 3.331 5.296 1.375 1.00 62.13 H new ATOM 0 HZ3 LYS A 21 2.494 6.674 0.842 1.00 62.13 H new ATOM 59 N ASP A 22 -1.118 5.712 -4.164 1.00 30.33 N ATOM 60 CA ASP A 22 -1.740 6.447 -5.263 1.00 4.42 C ATOM 61 C ASP A 22 -0.847 7.591 -5.744 1.00 14.42 C ATOM 62 O ASP A 22 -0.610 8.555 -5.013 1.00 30.01 O ATOM 63 CB ASP A 22 -3.100 6.987 -4.805 1.00 33.24 C ATOM 64 CG ASP A 22 -3.710 7.968 -5.780 1.00 44.20 C ATOM 65 OD1 ASP A 22 -4.102 7.552 -6.885 1.00 63.24 O ATOM 66 OD2 ASP A 22 -3.815 9.167 -5.436 1.00 11.25 O ATOM 0 H ASP A 22 -1.491 5.950 -3.245 1.00 30.33 H new ATOM 0 HA ASP A 22 -1.880 5.766 -6.102 1.00 4.42 H new ATOM 0 HB2 ASP A 22 -3.786 6.152 -4.663 1.00 33.24 H new ATOM 0 HB3 ASP A 22 -2.983 7.472 -3.836 1.00 33.24 H new ATOM 71 N LEU A 23 -0.339 7.472 -6.971 1.00 45.34 N ATOM 72 CA LEU A 23 0.513 8.512 -7.545 1.00 1.25 C ATOM 73 C LEU A 23 -0.170 9.233 -8.705 1.00 42.51 C ATOM 74 O LEU A 23 -0.487 10.419 -8.612 1.00 51.41 O ATOM 75 CB LEU A 23 1.835 7.916 -8.047 1.00 51.34 C ATOM 76 CG LEU A 23 2.944 7.761 -7.004 1.00 14.22 C ATOM 77 CD1 LEU A 23 2.634 6.637 -6.030 1.00 34.22 C ATOM 78 CD2 LEU A 23 4.276 7.520 -7.692 1.00 52.43 C ATOM 0 H LEU A 23 -0.501 6.672 -7.582 1.00 45.34 H new ATOM 0 HA LEU A 23 0.706 9.232 -6.749 1.00 1.25 H new ATOM 0 HB2 LEU A 23 1.628 6.935 -8.476 1.00 51.34 H new ATOM 0 HB3 LEU A 23 2.210 8.545 -8.855 1.00 51.34 H new ATOM 0 HG LEU A 23 3.004 8.686 -6.431 1.00 14.22 H new ATOM 0 HD11 LEU A 23 3.441 6.553 -5.302 1.00 34.22 H new ATOM 0 HD12 LEU A 23 1.699 6.852 -5.512 1.00 34.22 H new ATOM 0 HD13 LEU A 23 2.539 5.698 -6.576 1.00 34.22 H new ATOM 0 HD21 LEU A 23 5.059 7.411 -6.941 1.00 52.43 H new ATOM 0 HD22 LEU A 23 4.217 6.610 -8.290 1.00 52.43 H new ATOM 0 HD23 LEU A 23 4.509 8.365 -8.339 1.00 52.43 H new ATOM 90 N LEU A 24 -0.447 8.499 -9.773 1.00 31.41 N ATOM 91 CA LEU A 24 -0.941 9.099 -11.008 1.00 34.31 C ATOM 92 C LEU A 24 -2.451 8.956 -11.099 1.00 71.01 C ATOM 93 O LEU A 24 -3.066 8.345 -10.231 1.00 62.32 O ATOM 94 CB LEU A 24 -0.283 8.428 -12.219 1.00 22.22 C ATOM 95 CG LEU A 24 1.248 8.431 -12.221 1.00 11.33 C ATOM 96 CD1 LEU A 24 1.773 7.593 -13.376 1.00 2.11 C ATOM 97 CD2 LEU A 24 1.783 9.853 -12.315 1.00 20.05 C ATOM 0 H LEU A 24 -0.339 7.486 -9.811 1.00 31.41 H new ATOM 0 HA LEU A 24 -0.687 10.159 -11.004 1.00 34.31 H new ATOM 0 HB2 LEU A 24 -0.627 7.395 -12.272 1.00 22.22 H new ATOM 0 HB3 LEU A 24 -0.631 8.927 -13.123 1.00 22.22 H new ATOM 0 HG LEU A 24 1.595 7.996 -11.284 1.00 11.33 H new ATOM 0 HD11 LEU A 24 2.863 7.603 -13.367 1.00 2.11 H new ATOM 0 HD12 LEU A 24 1.419 6.567 -13.272 1.00 2.11 H new ATOM 0 HD13 LEU A 24 1.414 8.007 -14.318 1.00 2.11 H new ATOM 0 HD21 LEU A 24 2.873 9.832 -12.315 1.00 20.05 H new ATOM 0 HD22 LEU A 24 1.429 10.315 -13.237 1.00 20.05 H new ATOM 0 HD23 LEU A 24 1.431 10.431 -11.461 1.00 20.05 H new ATOM 109 N LYS A 25 -3.050 9.553 -12.123 1.00 4.14 N ATOM 110 CA LYS A 25 -4.471 9.361 -12.392 1.00 25.02 C ATOM 111 C LYS A 25 -4.724 9.322 -13.894 1.00 44.34 C ATOM 112 O LYS A 25 -4.507 10.310 -14.592 1.00 22.41 O ATOM 113 CB LYS A 25 -5.329 10.476 -11.765 1.00 32.23 C ATOM 114 CG LYS A 25 -5.252 10.557 -10.246 1.00 24.12 C ATOM 115 CD LYS A 25 -4.168 11.520 -9.783 1.00 44.14 C ATOM 116 CE LYS A 25 -3.943 11.420 -8.284 1.00 1.32 C ATOM 117 NZ LYS A 25 -3.328 10.120 -7.905 1.00 62.24 N ATOM 0 H LYS A 25 -2.575 10.173 -12.780 1.00 4.14 H new ATOM 0 HA LYS A 25 -4.758 8.411 -11.941 1.00 25.02 H new ATOM 0 HB2 LYS A 25 -5.019 11.434 -12.183 1.00 32.23 H new ATOM 0 HB3 LYS A 25 -6.368 10.323 -12.055 1.00 32.23 H new ATOM 0 HG2 LYS A 25 -6.216 10.878 -9.850 1.00 24.12 H new ATOM 0 HG3 LYS A 25 -5.054 9.565 -9.839 1.00 24.12 H new ATOM 0 HD2 LYS A 25 -3.238 11.303 -10.308 1.00 44.14 H new ATOM 0 HD3 LYS A 25 -4.450 12.540 -10.043 1.00 44.14 H new ATOM 0 HE2 LYS A 25 -3.299 12.236 -7.958 1.00 1.32 H new ATOM 0 HE3 LYS A 25 -4.894 11.538 -7.765 1.00 1.32 H new ATOM 0 HZ1 LYS A 25 -3.944 9.629 -7.226 1.00 62.24 H new ATOM 0 HZ2 LYS A 25 -3.210 9.531 -8.754 1.00 62.24 H new ATOM 0 HZ3 LYS A 25 -2.399 10.289 -7.470 1.00 62.24 H new ATOM 131 N GLY A 26 -5.175 8.175 -14.387 1.00 51.25 N ATOM 132 CA GLY A 26 -5.555 8.064 -15.784 1.00 73.32 C ATOM 133 C GLY A 26 -4.384 7.847 -16.728 1.00 61.01 C ATOM 134 O GLY A 26 -4.573 7.783 -17.944 1.00 43.24 O ATOM 0 H GLY A 26 -5.285 7.318 -13.844 1.00 51.25 H new ATOM 0 HA2 GLY A 26 -6.256 7.236 -15.895 1.00 73.32 H new ATOM 0 HA3 GLY A 26 -6.083 8.971 -16.079 1.00 73.32 H new ATOM 138 N LEU A 27 -3.177 7.736 -16.190 1.00 23.34 N ATOM 139 CA LEU A 27 -2.004 7.491 -17.021 1.00 65.43 C ATOM 140 C LEU A 27 -1.840 6.000 -17.283 1.00 30.34 C ATOM 141 O LEU A 27 -1.229 5.289 -16.490 1.00 42.22 O ATOM 142 CB LEU A 27 -0.723 8.046 -16.380 1.00 1.12 C ATOM 143 CG LEU A 27 -0.540 9.568 -16.453 1.00 21.14 C ATOM 144 CD1 LEU A 27 -1.443 10.282 -15.459 1.00 3.53 C ATOM 145 CD2 LEU A 27 0.917 9.938 -16.217 1.00 54.14 C ATOM 0 H LEU A 27 -2.984 7.811 -15.191 1.00 23.34 H new ATOM 0 HA LEU A 27 -2.163 8.012 -17.965 1.00 65.43 H new ATOM 0 HB2 LEU A 27 -0.706 7.748 -15.332 1.00 1.12 H new ATOM 0 HB3 LEU A 27 0.134 7.573 -16.860 1.00 1.12 H new ATOM 0 HG LEU A 27 -0.826 9.894 -17.453 1.00 21.14 H new ATOM 0 HD11 LEU A 27 -1.289 11.358 -15.536 1.00 3.53 H new ATOM 0 HD12 LEU A 27 -2.484 10.047 -15.680 1.00 3.53 H new ATOM 0 HD13 LEU A 27 -1.203 9.953 -14.448 1.00 3.53 H new ATOM 0 HD21 LEU A 27 1.031 11.021 -16.272 1.00 54.14 H new ATOM 0 HD22 LEU A 27 1.226 9.590 -15.231 1.00 54.14 H new ATOM 0 HD23 LEU A 27 1.540 9.469 -16.979 1.00 54.14 H new ATOM 157 N ASP A 28 -2.403 5.531 -18.393 1.00 4.13 N ATOM 158 CA ASP A 28 -2.317 4.118 -18.759 1.00 63.42 C ATOM 159 C ASP A 28 -0.859 3.728 -19.003 1.00 64.33 C ATOM 160 O ASP A 28 -0.001 4.599 -19.130 1.00 31.12 O ATOM 161 CB ASP A 28 -3.168 3.832 -20.001 1.00 41.21 C ATOM 162 CG ASP A 28 -3.312 2.349 -20.280 1.00 41.23 C ATOM 163 OD1 ASP A 28 -4.224 1.718 -19.708 1.00 31.24 O ATOM 164 OD2 ASP A 28 -2.510 1.806 -21.068 1.00 31.52 O ATOM 0 H ASP A 28 -2.923 6.107 -19.055 1.00 4.13 H new ATOM 0 HA ASP A 28 -2.705 3.518 -17.936 1.00 63.42 H new ATOM 0 HB2 ASP A 28 -4.157 4.271 -19.868 1.00 41.21 H new ATOM 0 HB3 ASP A 28 -2.717 4.319 -20.866 1.00 41.21 H new ATOM 169 N GLN A 29 -0.590 2.428 -19.090 1.00 2.14 N ATOM 170 CA GLN A 29 0.778 1.911 -19.169 1.00 31.45 C ATOM 171 C GLN A 29 1.580 2.569 -20.290 1.00 64.11 C ATOM 172 O GLN A 29 2.780 2.797 -20.148 1.00 61.32 O ATOM 173 CB GLN A 29 0.766 0.394 -19.363 1.00 11.31 C ATOM 174 CG GLN A 29 2.158 -0.218 -19.414 1.00 30.13 C ATOM 175 CD GLN A 29 2.141 -1.727 -19.526 1.00 34.32 C ATOM 176 OE1 GLN A 29 1.224 -2.389 -19.038 1.00 3.31 O ATOM 177 NE2 GLN A 29 3.151 -2.281 -20.176 1.00 41.23 N ATOM 0 H GLN A 29 -1.309 1.704 -19.108 1.00 2.14 H new ATOM 0 HA GLN A 29 1.266 2.154 -18.225 1.00 31.45 H new ATOM 0 HB2 GLN A 29 0.205 -0.065 -18.549 1.00 11.31 H new ATOM 0 HB3 GLN A 29 0.239 0.157 -20.287 1.00 11.31 H new ATOM 0 HG2 GLN A 29 2.700 0.197 -20.264 1.00 30.13 H new ATOM 0 HG3 GLN A 29 2.707 0.067 -18.516 1.00 30.13 H new ATOM 0 HE21 GLN A 29 3.890 -1.695 -20.565 1.00 41.23 H new ATOM 0 HE22 GLN A 29 3.191 -3.294 -20.289 1.00 41.23 H new ATOM 186 N GLU A 30 0.920 2.886 -21.394 1.00 20.44 N ATOM 187 CA GLU A 30 1.596 3.511 -22.524 1.00 60.34 C ATOM 188 C GLU A 30 2.122 4.902 -22.154 1.00 71.24 C ATOM 189 O GLU A 30 3.188 5.311 -22.611 1.00 22.44 O ATOM 190 CB GLU A 30 0.666 3.580 -23.737 1.00 52.41 C ATOM 191 CG GLU A 30 -0.652 4.289 -23.474 1.00 4.33 C ATOM 192 CD GLU A 30 -1.580 4.231 -24.667 1.00 1.23 C ATOM 193 OE1 GLU A 30 -1.328 4.945 -25.656 1.00 10.32 O ATOM 194 OE2 GLU A 30 -2.562 3.461 -24.622 1.00 22.31 O ATOM 0 H GLU A 30 -0.077 2.722 -21.533 1.00 20.44 H new ATOM 0 HA GLU A 30 2.454 2.893 -22.788 1.00 60.34 H new ATOM 0 HB2 GLU A 30 1.184 4.090 -24.549 1.00 52.41 H new ATOM 0 HB3 GLU A 30 0.458 2.566 -24.079 1.00 52.41 H new ATOM 0 HG2 GLU A 30 -1.142 3.835 -22.613 1.00 4.33 H new ATOM 0 HG3 GLU A 30 -0.458 5.330 -23.217 1.00 4.33 H new ATOM 201 N GLN A 31 1.390 5.611 -21.303 1.00 53.13 N ATOM 202 CA GLN A 31 1.820 6.921 -20.832 1.00 63.11 C ATOM 203 C GLN A 31 2.719 6.759 -19.608 1.00 0.34 C ATOM 204 O GLN A 31 3.712 7.470 -19.443 1.00 73.02 O ATOM 205 CB GLN A 31 0.603 7.781 -20.477 1.00 63.41 C ATOM 206 CG GLN A 31 0.934 9.246 -20.230 1.00 71.14 C ATOM 207 CD GLN A 31 1.349 9.974 -21.494 1.00 54.40 C ATOM 208 OE1 GLN A 31 0.895 9.648 -22.592 1.00 0.12 O ATOM 209 NE2 GLN A 31 2.224 10.954 -21.354 1.00 63.33 N ATOM 0 H GLN A 31 0.495 5.300 -20.925 1.00 53.13 H new ATOM 0 HA GLN A 31 2.380 7.417 -21.625 1.00 63.11 H new ATOM 0 HB2 GLN A 31 -0.125 7.714 -21.286 1.00 63.41 H new ATOM 0 HB3 GLN A 31 0.128 7.371 -19.586 1.00 63.41 H new ATOM 0 HG2 GLN A 31 0.065 9.743 -19.798 1.00 71.14 H new ATOM 0 HG3 GLN A 31 1.737 9.314 -19.496 1.00 71.14 H new ATOM 0 HE21 GLN A 31 2.577 11.194 -20.428 1.00 63.33 H new ATOM 0 HE22 GLN A 31 2.547 11.470 -22.172 1.00 63.33 H new ATOM 218 N ALA A 32 2.360 5.795 -18.765 1.00 5.24 N ATOM 219 CA ALA A 32 3.100 5.493 -17.544 1.00 45.00 C ATOM 220 C ALA A 32 4.492 4.952 -17.853 1.00 4.51 C ATOM 221 O ALA A 32 5.351 4.914 -16.976 1.00 41.45 O ATOM 222 CB ALA A 32 2.326 4.502 -16.687 1.00 33.25 C ATOM 0 H ALA A 32 1.545 5.199 -18.910 1.00 5.24 H new ATOM 0 HA ALA A 32 3.220 6.424 -16.989 1.00 45.00 H new ATOM 0 HB1 ALA A 32 2.891 4.287 -15.780 1.00 33.25 H new ATOM 0 HB2 ALA A 32 1.359 4.929 -16.420 1.00 33.25 H new ATOM 0 HB3 ALA A 32 2.173 3.579 -17.247 1.00 33.25 H new ATOM 228 N ASN A 33 4.681 4.501 -19.091 1.00 55.54 N ATOM 229 CA ASN A 33 5.969 3.984 -19.568 1.00 32.41 C ATOM 230 C ASN A 33 7.125 4.902 -19.170 1.00 13.41 C ATOM 231 O ASN A 33 8.156 4.438 -18.686 1.00 53.23 O ATOM 232 CB ASN A 33 5.927 3.826 -21.094 1.00 14.33 C ATOM 233 CG ASN A 33 7.234 3.322 -21.687 1.00 4.53 C ATOM 234 OD1 ASN A 33 7.981 2.577 -21.053 1.00 34.54 O ATOM 235 ND2 ASN A 33 7.502 3.711 -22.925 1.00 61.32 N ATOM 0 H ASN A 33 3.945 4.482 -19.797 1.00 55.54 H new ATOM 0 HA ASN A 33 6.139 3.014 -19.101 1.00 32.41 H new ATOM 0 HB2 ASN A 33 5.127 3.135 -21.358 1.00 14.33 H new ATOM 0 HB3 ASN A 33 5.679 4.787 -21.544 1.00 14.33 H new ATOM 0 HD21 ASN A 33 8.354 3.392 -23.387 1.00 61.32 H new ATOM 0 HD22 ASN A 33 6.857 4.329 -23.416 1.00 61.32 H new ATOM 242 N GLU A 34 6.942 6.205 -19.360 1.00 64.23 N ATOM 243 CA GLU A 34 7.960 7.179 -18.981 1.00 72.43 C ATOM 244 C GLU A 34 8.162 7.180 -17.470 1.00 70.31 C ATOM 245 O GLU A 34 9.288 7.226 -16.978 1.00 5.21 O ATOM 246 CB GLU A 34 7.559 8.578 -19.448 1.00 64.35 C ATOM 247 CG GLU A 34 7.344 8.686 -20.947 1.00 23.34 C ATOM 248 CD GLU A 34 6.971 10.088 -21.379 1.00 1.51 C ATOM 249 OE1 GLU A 34 7.885 10.883 -21.672 1.00 12.25 O ATOM 250 OE2 GLU A 34 5.764 10.402 -21.428 1.00 41.51 O ATOM 0 H GLU A 34 6.102 6.610 -19.773 1.00 64.23 H new ATOM 0 HA GLU A 34 8.896 6.898 -19.463 1.00 72.43 H new ATOM 0 HB2 GLU A 34 6.642 8.873 -18.937 1.00 64.35 H new ATOM 0 HB3 GLU A 34 8.332 9.286 -19.149 1.00 64.35 H new ATOM 0 HG2 GLU A 34 8.253 8.380 -21.464 1.00 23.34 H new ATOM 0 HG3 GLU A 34 6.557 7.995 -21.249 1.00 23.34 H new ATOM 257 N VAL A 35 7.060 7.105 -16.742 1.00 71.32 N ATOM 258 CA VAL A 35 7.088 7.141 -15.288 1.00 43.41 C ATOM 259 C VAL A 35 7.783 5.911 -14.706 1.00 74.31 C ATOM 260 O VAL A 35 8.707 6.038 -13.909 1.00 71.24 O ATOM 261 CB VAL A 35 5.658 7.262 -14.716 1.00 2.12 C ATOM 262 CG1 VAL A 35 5.652 7.077 -13.206 1.00 40.44 C ATOM 263 CG2 VAL A 35 5.054 8.610 -15.091 1.00 52.55 C ATOM 0 H VAL A 35 6.125 7.018 -17.139 1.00 71.32 H new ATOM 0 HA VAL A 35 7.662 8.021 -14.997 1.00 43.41 H new ATOM 0 HB VAL A 35 5.050 6.469 -15.152 1.00 2.12 H new ATOM 0 HG11 VAL A 35 4.632 7.168 -12.832 1.00 40.44 H new ATOM 0 HG12 VAL A 35 6.043 6.090 -12.959 1.00 40.44 H new ATOM 0 HG13 VAL A 35 6.277 7.841 -12.743 1.00 40.44 H new ATOM 0 HG21 VAL A 35 4.046 8.683 -14.682 1.00 52.55 H new ATOM 0 HG22 VAL A 35 5.670 9.411 -14.683 1.00 52.55 H new ATOM 0 HG23 VAL A 35 5.013 8.701 -16.176 1.00 52.55 H new ATOM 273 N ILE A 36 7.358 4.723 -15.121 1.00 32.23 N ATOM 274 CA ILE A 36 7.921 3.487 -14.583 1.00 24.34 C ATOM 275 C ILE A 36 9.407 3.364 -14.937 1.00 2.04 C ATOM 276 O ILE A 36 10.177 2.697 -14.237 1.00 30.34 O ATOM 277 CB ILE A 36 7.144 2.242 -15.086 1.00 65.23 C ATOM 278 CG1 ILE A 36 7.646 0.972 -14.390 1.00 21.25 C ATOM 279 CG2 ILE A 36 7.264 2.100 -16.596 1.00 13.34 C ATOM 280 CD1 ILE A 36 6.896 -0.285 -14.783 1.00 14.31 C ATOM 0 H ILE A 36 6.631 4.588 -15.823 1.00 32.23 H new ATOM 0 HA ILE A 36 7.823 3.530 -13.498 1.00 24.34 H new ATOM 0 HB ILE A 36 6.092 2.380 -14.838 1.00 65.23 H new ATOM 0 HG12 ILE A 36 8.703 0.838 -14.619 1.00 21.25 H new ATOM 0 HG13 ILE A 36 7.568 1.107 -13.311 1.00 21.25 H new ATOM 0 HG21 ILE A 36 6.711 1.220 -16.924 1.00 13.34 H new ATOM 0 HG22 ILE A 36 6.854 2.987 -17.079 1.00 13.34 H new ATOM 0 HG23 ILE A 36 8.314 1.991 -16.869 1.00 13.34 H new ATOM 0 HD11 ILE A 36 7.311 -1.139 -14.248 1.00 14.31 H new ATOM 0 HD12 ILE A 36 5.842 -0.175 -14.528 1.00 14.31 H new ATOM 0 HD13 ILE A 36 6.995 -0.447 -15.856 1.00 14.31 H new ATOM 292 N ALA A 37 9.809 4.043 -16.005 1.00 54.53 N ATOM 293 CA ALA A 37 11.189 4.014 -16.456 1.00 3.23 C ATOM 294 C ALA A 37 12.129 4.644 -15.431 1.00 41.11 C ATOM 295 O ALA A 37 13.240 4.157 -15.227 1.00 4.32 O ATOM 296 CB ALA A 37 11.321 4.716 -17.797 1.00 21.22 C ATOM 0 H ALA A 37 9.193 4.622 -16.575 1.00 54.53 H new ATOM 0 HA ALA A 37 11.478 2.970 -16.572 1.00 3.23 H new ATOM 0 HB1 ALA A 37 12.361 4.686 -18.122 1.00 21.22 H new ATOM 0 HB2 ALA A 37 10.696 4.213 -18.534 1.00 21.22 H new ATOM 0 HB3 ALA A 37 11.001 5.753 -17.698 1.00 21.22 H new ATOM 302 N VAL A 38 11.680 5.710 -14.770 1.00 2.53 N ATOM 303 CA VAL A 38 12.526 6.397 -13.802 1.00 1.22 C ATOM 304 C VAL A 38 12.706 5.542 -12.545 1.00 52.01 C ATOM 305 O VAL A 38 13.770 5.555 -11.922 1.00 20.13 O ATOM 306 CB VAL A 38 11.987 7.807 -13.435 1.00 20.41 C ATOM 307 CG1 VAL A 38 10.735 7.741 -12.576 1.00 52.33 C ATOM 308 CG2 VAL A 38 13.067 8.630 -12.749 1.00 63.33 C ATOM 0 H VAL A 38 10.749 6.110 -14.886 1.00 2.53 H new ATOM 0 HA VAL A 38 13.498 6.544 -14.274 1.00 1.22 H new ATOM 0 HB VAL A 38 11.708 8.297 -14.368 1.00 20.41 H new ATOM 0 HG11 VAL A 38 10.398 8.752 -12.346 1.00 52.33 H new ATOM 0 HG12 VAL A 38 9.951 7.210 -13.116 1.00 52.33 H new ATOM 0 HG13 VAL A 38 10.957 7.213 -11.649 1.00 52.33 H new ATOM 0 HG21 VAL A 38 12.671 9.614 -12.500 1.00 63.33 H new ATOM 0 HG22 VAL A 38 13.385 8.125 -11.837 1.00 63.33 H new ATOM 0 HG23 VAL A 38 13.920 8.741 -13.418 1.00 63.33 H new ATOM 318 N LEU A 39 11.676 4.770 -12.198 1.00 22.55 N ATOM 319 CA LEU A 39 11.767 3.834 -11.083 1.00 13.11 C ATOM 320 C LEU A 39 12.781 2.744 -11.408 1.00 40.34 C ATOM 321 O LEU A 39 13.698 2.475 -10.629 1.00 4.45 O ATOM 322 CB LEU A 39 10.405 3.190 -10.769 1.00 65.32 C ATOM 323 CG LEU A 39 9.373 4.069 -10.045 1.00 72.44 C ATOM 324 CD1 LEU A 39 9.972 4.701 -8.800 1.00 54.03 C ATOM 325 CD2 LEU A 39 8.810 5.137 -10.966 1.00 54.53 C ATOM 0 H LEU A 39 10.773 4.776 -12.672 1.00 22.55 H new ATOM 0 HA LEU A 39 12.087 4.393 -10.204 1.00 13.11 H new ATOM 0 HB2 LEU A 39 9.965 2.852 -11.707 1.00 65.32 H new ATOM 0 HB3 LEU A 39 10.581 2.302 -10.161 1.00 65.32 H new ATOM 0 HG LEU A 39 8.551 3.422 -9.740 1.00 72.44 H new ATOM 0 HD11 LEU A 39 9.220 5.318 -8.307 1.00 54.03 H new ATOM 0 HD12 LEU A 39 10.303 3.918 -8.118 1.00 54.03 H new ATOM 0 HD13 LEU A 39 10.823 5.322 -9.080 1.00 54.03 H new ATOM 0 HD21 LEU A 39 8.083 5.740 -10.422 1.00 54.53 H new ATOM 0 HD22 LEU A 39 9.619 5.775 -11.320 1.00 54.53 H new ATOM 0 HD23 LEU A 39 8.323 4.663 -11.818 1.00 54.53 H new ATOM 337 N GLN A 40 12.623 2.142 -12.581 1.00 3.52 N ATOM 338 CA GLN A 40 13.508 1.074 -13.031 1.00 35.43 C ATOM 339 C GLN A 40 14.953 1.561 -13.145 1.00 61.04 C ATOM 340 O GLN A 40 15.887 0.857 -12.759 1.00 71.42 O ATOM 341 CB GLN A 40 13.025 0.535 -14.380 1.00 61.51 C ATOM 342 CG GLN A 40 13.928 -0.535 -14.976 1.00 12.54 C ATOM 343 CD GLN A 40 13.396 -1.082 -16.283 1.00 40.31 C ATOM 344 OE1 GLN A 40 12.656 -2.064 -16.302 1.00 4.23 O ATOM 345 NE2 GLN A 40 13.766 -0.449 -17.384 1.00 23.24 N ATOM 0 H GLN A 40 11.884 2.378 -13.243 1.00 3.52 H new ATOM 0 HA GLN A 40 13.482 0.274 -12.291 1.00 35.43 H new ATOM 0 HB2 GLN A 40 12.023 0.124 -14.258 1.00 61.51 H new ATOM 0 HB3 GLN A 40 12.946 1.363 -15.084 1.00 61.51 H new ATOM 0 HG2 GLN A 40 14.922 -0.118 -15.138 1.00 12.54 H new ATOM 0 HG3 GLN A 40 14.038 -1.352 -14.262 1.00 12.54 H new ATOM 0 HE21 GLN A 40 14.381 0.362 -17.324 1.00 23.24 H new ATOM 0 HE22 GLN A 40 13.436 -0.772 -18.293 1.00 23.24 H new ATOM 354 N MET A 41 15.130 2.772 -13.662 1.00 55.44 N ATOM 355 CA MET A 41 16.463 3.342 -13.850 1.00 61.32 C ATOM 356 C MET A 41 17.178 3.529 -12.511 1.00 52.34 C ATOM 357 O MET A 41 18.378 3.289 -12.397 1.00 62.11 O ATOM 358 CB MET A 41 16.373 4.681 -14.588 1.00 2.10 C ATOM 359 CG MET A 41 17.729 5.303 -14.890 1.00 51.11 C ATOM 360 SD MET A 41 18.754 4.262 -15.946 1.00 40.31 S ATOM 361 CE MET A 41 20.266 5.221 -15.997 1.00 14.05 C ATOM 0 H MET A 41 14.367 3.380 -13.959 1.00 55.44 H new ATOM 0 HA MET A 41 17.043 2.643 -14.452 1.00 61.32 H new ATOM 0 HB2 MET A 41 15.833 4.535 -15.524 1.00 2.10 H new ATOM 0 HB3 MET A 41 15.788 5.378 -13.988 1.00 2.10 H new ATOM 0 HG2 MET A 41 17.581 6.269 -15.373 1.00 51.11 H new ATOM 0 HG3 MET A 41 18.254 5.492 -13.954 1.00 51.11 H new ATOM 0 HE1 MET A 41 21.002 4.707 -16.615 1.00 14.05 H new ATOM 0 HE2 MET A 41 20.059 6.204 -16.421 1.00 14.05 H new ATOM 0 HE3 MET A 41 20.658 5.337 -14.986 1.00 14.05 H new ATOM 371 N HIS A 42 16.433 3.937 -11.491 1.00 13.50 N ATOM 372 CA HIS A 42 17.020 4.181 -10.177 1.00 14.45 C ATOM 373 C HIS A 42 17.056 2.904 -9.340 1.00 25.53 C ATOM 374 O HIS A 42 17.384 2.946 -8.156 1.00 33.13 O ATOM 375 CB HIS A 42 16.265 5.283 -9.429 1.00 41.41 C ATOM 376 CG HIS A 42 16.546 6.664 -9.942 1.00 12.24 C ATOM 377 ND1 HIS A 42 17.601 7.432 -9.496 1.00 50.41 N ATOM 378 CD2 HIS A 42 15.904 7.416 -10.866 1.00 71.55 C ATOM 379 CE1 HIS A 42 17.591 8.595 -10.121 1.00 41.01 C ATOM 380 NE2 HIS A 42 16.574 8.609 -10.957 1.00 22.10 N ATOM 0 H HIS A 42 15.428 4.105 -11.546 1.00 13.50 H new ATOM 0 HA HIS A 42 18.045 4.514 -10.337 1.00 14.45 H new ATOM 0 HB2 HIS A 42 15.195 5.090 -9.500 1.00 41.41 H new ATOM 0 HB3 HIS A 42 16.528 5.238 -8.372 1.00 41.41 H new ATOM 0 HD2 HIS A 42 15.027 7.130 -11.427 1.00 71.55 H new ATOM 0 HE1 HIS A 42 18.297 9.398 -9.972 1.00 41.01 H new ATOM 0 HE2 HIS A 42 16.325 9.383 -11.573 1.00 22.10 H new ATOM 389 N ASN A 43 16.709 1.779 -9.964 1.00 64.23 N ATOM 390 CA ASN A 43 16.791 0.460 -9.325 1.00 40.25 C ATOM 391 C ASN A 43 15.893 0.383 -8.084 1.00 22.52 C ATOM 392 O ASN A 43 16.190 -0.325 -7.120 1.00 11.14 O ATOM 393 CB ASN A 43 18.249 0.134 -8.959 1.00 3.21 C ATOM 394 CG ASN A 43 18.451 -1.313 -8.528 1.00 60.34 C ATOM 395 OD1 ASN A 43 19.303 -1.607 -7.688 1.00 50.34 O ATOM 396 ND2 ASN A 43 17.686 -2.225 -9.109 1.00 50.01 N ATOM 0 H ASN A 43 16.364 1.753 -10.923 1.00 64.23 H new ATOM 0 HA ASN A 43 16.433 -0.282 -10.039 1.00 40.25 H new ATOM 0 HB2 ASN A 43 18.888 0.343 -9.817 1.00 3.21 H new ATOM 0 HB3 ASN A 43 18.571 0.794 -8.154 1.00 3.21 H new ATOM 0 HD21 ASN A 43 17.792 -3.210 -8.865 1.00 50.01 H new ATOM 0 HD22 ASN A 43 16.991 -1.943 -9.800 1.00 50.01 H new ATOM 403 N ILE A 44 14.787 1.106 -8.110 1.00 64.13 N ATOM 404 CA ILE A 44 13.805 1.015 -7.042 1.00 65.25 C ATOM 405 C ILE A 44 12.611 0.200 -7.526 1.00 5.34 C ATOM 406 O ILE A 44 12.122 0.401 -8.640 1.00 21.13 O ATOM 407 CB ILE A 44 13.358 2.410 -6.538 1.00 11.25 C ATOM 408 CG1 ILE A 44 12.219 2.282 -5.516 1.00 34.33 C ATOM 409 CG2 ILE A 44 12.950 3.307 -7.696 1.00 42.02 C ATOM 410 CD1 ILE A 44 11.770 3.606 -4.931 1.00 32.52 C ATOM 0 H ILE A 44 14.546 1.760 -8.855 1.00 64.13 H new ATOM 0 HA ILE A 44 14.268 0.514 -6.192 1.00 65.25 H new ATOM 0 HB ILE A 44 14.209 2.875 -6.041 1.00 11.25 H new ATOM 0 HG12 ILE A 44 11.367 1.799 -5.994 1.00 34.33 H new ATOM 0 HG13 ILE A 44 12.542 1.628 -4.706 1.00 34.33 H new ATOM 0 HG21 ILE A 44 12.641 4.279 -7.312 1.00 42.02 H new ATOM 0 HG22 ILE A 44 13.795 3.436 -8.372 1.00 42.02 H new ATOM 0 HG23 ILE A 44 12.121 2.850 -8.236 1.00 42.02 H new ATOM 0 HD11 ILE A 44 10.964 3.434 -4.218 1.00 32.52 H new ATOM 0 HD12 ILE A 44 12.608 4.082 -4.423 1.00 32.52 H new ATOM 0 HD13 ILE A 44 11.415 4.255 -5.731 1.00 32.52 H new ATOM 422 N GLU A 45 12.179 -0.749 -6.710 1.00 63.25 N ATOM 423 CA GLU A 45 11.118 -1.661 -7.102 1.00 43.53 C ATOM 424 C GLU A 45 9.776 -0.947 -7.213 1.00 13.30 C ATOM 425 O GLU A 45 9.396 -0.157 -6.346 1.00 63.41 O ATOM 426 CB GLU A 45 11.025 -2.837 -6.128 1.00 40.03 C ATOM 427 CG GLU A 45 10.780 -2.438 -4.683 1.00 61.54 C ATOM 428 CD GLU A 45 10.760 -3.637 -3.762 1.00 4.03 C ATOM 429 OE1 GLU A 45 9.677 -4.231 -3.573 1.00 24.23 O ATOM 430 OE2 GLU A 45 11.829 -4.003 -3.237 1.00 65.11 O ATOM 0 H GLU A 45 12.547 -0.907 -5.772 1.00 63.25 H new ATOM 0 HA GLU A 45 11.368 -2.049 -8.090 1.00 43.53 H new ATOM 0 HB2 GLU A 45 10.220 -3.498 -6.451 1.00 40.03 H new ATOM 0 HB3 GLU A 45 11.950 -3.411 -6.182 1.00 40.03 H new ATOM 0 HG2 GLU A 45 11.558 -1.746 -4.361 1.00 61.54 H new ATOM 0 HG3 GLU A 45 9.831 -1.908 -4.609 1.00 61.54 H new ATOM 437 N ALA A 46 9.077 -1.231 -8.299 1.00 12.25 N ATOM 438 CA ALA A 46 7.775 -0.645 -8.556 1.00 13.25 C ATOM 439 C ALA A 46 6.768 -1.735 -8.886 1.00 23.03 C ATOM 440 O ALA A 46 7.126 -2.771 -9.447 1.00 31.31 O ATOM 441 CB ALA A 46 7.860 0.364 -9.692 1.00 30.02 C ATOM 0 H ALA A 46 9.396 -1.873 -9.025 1.00 12.25 H new ATOM 0 HA ALA A 46 7.443 -0.123 -7.659 1.00 13.25 H new ATOM 0 HB1 ALA A 46 6.875 0.794 -9.871 1.00 30.02 H new ATOM 0 HB2 ALA A 46 8.558 1.157 -9.423 1.00 30.02 H new ATOM 0 HB3 ALA A 46 8.208 -0.135 -10.596 1.00 30.02 H new ATOM 447 N ASN A 47 5.517 -1.502 -8.532 1.00 44.30 N ATOM 448 CA ASN A 47 4.460 -2.474 -8.762 1.00 64.43 C ATOM 449 C ASN A 47 3.282 -1.822 -9.475 1.00 44.41 C ATOM 450 O ASN A 47 3.251 -0.601 -9.652 1.00 63.44 O ATOM 451 CB ASN A 47 4.007 -3.091 -7.433 1.00 54.12 C ATOM 452 CG ASN A 47 4.938 -4.187 -6.940 1.00 62.11 C ATOM 453 OD1 ASN A 47 5.890 -3.931 -6.198 1.00 71.15 O ATOM 454 ND2 ASN A 47 4.662 -5.418 -7.341 1.00 4.02 N ATOM 0 H ASN A 47 5.205 -0.642 -8.081 1.00 44.30 H new ATOM 0 HA ASN A 47 4.851 -3.268 -9.399 1.00 64.43 H new ATOM 0 HB2 ASN A 47 3.944 -2.308 -6.678 1.00 54.12 H new ATOM 0 HB3 ASN A 47 3.004 -3.500 -7.552 1.00 54.12 H new ATOM 0 HD21 ASN A 47 5.246 -6.197 -7.036 1.00 4.02 H new ATOM 0 HD22 ASN A 47 3.865 -5.588 -7.955 1.00 4.02 H new ATOM 461 N LYS A 48 2.319 -2.636 -9.882 1.00 12.33 N ATOM 462 CA LYS A 48 1.151 -2.145 -10.599 1.00 41.22 C ATOM 463 C LYS A 48 -0.054 -2.052 -9.668 1.00 43.11 C ATOM 464 O LYS A 48 -0.343 -2.988 -8.920 1.00 3.34 O ATOM 465 CB LYS A 48 0.833 -3.076 -11.772 1.00 34.23 C ATOM 466 CG LYS A 48 -0.406 -2.675 -12.561 1.00 43.12 C ATOM 467 CD LYS A 48 -0.820 -3.762 -13.542 1.00 11.31 C ATOM 468 CE LYS A 48 0.165 -3.905 -14.689 1.00 31.42 C ATOM 469 NZ LYS A 48 -0.261 -4.959 -15.649 1.00 1.31 N ATOM 0 H LYS A 48 2.324 -3.644 -9.727 1.00 12.33 H new ATOM 0 HA LYS A 48 1.371 -1.147 -10.979 1.00 41.22 H new ATOM 0 HB2 LYS A 48 1.689 -3.100 -12.446 1.00 34.23 H new ATOM 0 HB3 LYS A 48 0.698 -4.089 -11.393 1.00 34.23 H new ATOM 0 HG2 LYS A 48 -1.227 -2.473 -11.873 1.00 43.12 H new ATOM 0 HG3 LYS A 48 -0.210 -1.750 -13.103 1.00 43.12 H new ATOM 0 HD2 LYS A 48 -0.902 -4.713 -13.015 1.00 11.31 H new ATOM 0 HD3 LYS A 48 -1.808 -3.532 -13.940 1.00 11.31 H new ATOM 0 HE2 LYS A 48 0.257 -2.953 -15.211 1.00 31.42 H new ATOM 0 HE3 LYS A 48 1.151 -4.149 -14.294 1.00 31.42 H new ATOM 0 HZ1 LYS A 48 0.577 -5.376 -16.102 1.00 1.31 H new ATOM 0 HZ2 LYS A 48 -0.785 -5.700 -15.141 1.00 1.31 H new ATOM 0 HZ3 LYS A 48 -0.874 -4.539 -16.376 1.00 1.31 H new ATOM 483 N ILE A 49 -0.750 -0.924 -9.711 1.00 13.13 N ATOM 484 CA ILE A 49 -1.961 -0.744 -8.919 1.00 52.54 C ATOM 485 C ILE A 49 -3.182 -0.556 -9.805 1.00 35.13 C ATOM 486 O ILE A 49 -3.238 0.366 -10.620 1.00 35.41 O ATOM 487 CB ILE A 49 -1.858 0.451 -7.949 1.00 40.43 C ATOM 488 CG1 ILE A 49 -1.104 1.614 -8.600 1.00 54.13 C ATOM 489 CG2 ILE A 49 -1.198 0.024 -6.650 1.00 22.14 C ATOM 490 CD1 ILE A 49 -1.028 2.851 -7.734 1.00 74.12 C ATOM 0 H ILE A 49 -0.498 -0.120 -10.285 1.00 13.13 H new ATOM 0 HA ILE A 49 -2.072 -1.657 -8.333 1.00 52.54 H new ATOM 0 HB ILE A 49 -2.865 0.798 -7.717 1.00 40.43 H new ATOM 0 HG12 ILE A 49 -0.092 1.289 -8.843 1.00 54.13 H new ATOM 0 HG13 ILE A 49 -1.591 1.870 -9.541 1.00 54.13 H new ATOM 0 HG21 ILE A 49 -1.133 0.879 -5.977 1.00 22.14 H new ATOM 0 HG22 ILE A 49 -1.791 -0.762 -6.182 1.00 22.14 H new ATOM 0 HG23 ILE A 49 -0.196 -0.352 -6.857 1.00 22.14 H new ATOM 0 HD11 ILE A 49 -0.480 3.631 -8.262 1.00 74.12 H new ATOM 0 HD12 ILE A 49 -2.036 3.202 -7.512 1.00 74.12 H new ATOM 0 HD13 ILE A 49 -0.514 2.612 -6.803 1.00 74.12 H new ATOM 502 N ASP A 50 -4.148 -1.443 -9.647 1.00 4.41 N ATOM 503 CA ASP A 50 -5.408 -1.342 -10.365 1.00 31.40 C ATOM 504 C ASP A 50 -6.498 -0.813 -9.444 1.00 61.33 C ATOM 505 O ASP A 50 -6.682 -1.313 -8.330 1.00 52.13 O ATOM 506 CB ASP A 50 -5.823 -2.706 -10.924 1.00 30.02 C ATOM 507 CG ASP A 50 -7.176 -2.659 -11.610 1.00 52.10 C ATOM 508 OD1 ASP A 50 -8.206 -2.854 -10.925 1.00 63.40 O ATOM 509 OD2 ASP A 50 -7.218 -2.428 -12.832 1.00 54.32 O ATOM 0 H ASP A 50 -4.084 -2.247 -9.023 1.00 4.41 H new ATOM 0 HA ASP A 50 -5.272 -0.649 -11.195 1.00 31.40 H new ATOM 0 HB2 ASP A 50 -5.070 -3.050 -11.633 1.00 30.02 H new ATOM 0 HB3 ASP A 50 -5.854 -3.434 -10.114 1.00 30.02 H new ATOM 514 N SER A 51 -7.198 0.216 -9.899 1.00 12.25 N ATOM 515 CA SER A 51 -8.325 0.777 -9.165 1.00 14.32 C ATOM 516 C SER A 51 -9.311 1.406 -10.147 1.00 1.24 C ATOM 517 O SER A 51 -8.914 1.836 -11.234 1.00 20.24 O ATOM 518 CB SER A 51 -7.850 1.812 -8.137 1.00 52.31 C ATOM 519 OG SER A 51 -6.916 1.248 -7.231 1.00 63.03 O ATOM 0 H SER A 51 -7.003 0.685 -10.784 1.00 12.25 H new ATOM 0 HA SER A 51 -8.825 -0.024 -8.621 1.00 14.32 H new ATOM 0 HB2 SER A 51 -7.394 2.657 -8.653 1.00 52.31 H new ATOM 0 HB3 SER A 51 -8.707 2.199 -7.585 1.00 52.31 H new ATOM 0 HG SER A 51 -6.630 1.931 -6.589 1.00 63.03 H new ATOM 525 N GLY A 52 -10.581 1.465 -9.753 1.00 22.53 N ATOM 526 CA GLY A 52 -11.644 1.883 -10.657 1.00 51.35 C ATOM 527 C GLY A 52 -11.442 3.259 -11.273 1.00 0.52 C ATOM 528 O GLY A 52 -11.544 3.411 -12.489 1.00 40.44 O ATOM 0 H GLY A 52 -10.897 1.228 -8.813 1.00 22.53 H new ATOM 0 HA2 GLY A 52 -11.732 1.149 -11.458 1.00 51.35 H new ATOM 0 HA3 GLY A 52 -12.589 1.877 -10.114 1.00 51.35 H new ATOM 532 N LYS A 53 -11.140 4.261 -10.458 1.00 60.14 N ATOM 533 CA LYS A 53 -10.975 5.617 -10.980 1.00 60.22 C ATOM 534 C LYS A 53 -9.520 5.878 -11.345 1.00 13.15 C ATOM 535 O LYS A 53 -9.192 6.871 -11.996 1.00 22.53 O ATOM 536 CB LYS A 53 -11.492 6.666 -9.976 1.00 4.52 C ATOM 537 CG LYS A 53 -10.806 6.663 -8.610 1.00 54.43 C ATOM 538 CD LYS A 53 -9.446 7.347 -8.646 1.00 54.32 C ATOM 539 CE LYS A 53 -8.803 7.411 -7.270 1.00 13.04 C ATOM 540 NZ LYS A 53 -9.596 8.236 -6.322 1.00 60.00 N ATOM 0 H LYS A 53 -11.006 4.168 -9.451 1.00 60.14 H new ATOM 0 HA LYS A 53 -11.573 5.706 -11.887 1.00 60.22 H new ATOM 0 HB2 LYS A 53 -11.377 7.655 -10.419 1.00 4.52 H new ATOM 0 HB3 LYS A 53 -12.560 6.506 -9.827 1.00 4.52 H new ATOM 0 HG2 LYS A 53 -11.444 7.166 -7.884 1.00 54.43 H new ATOM 0 HG3 LYS A 53 -10.684 5.635 -8.269 1.00 54.43 H new ATOM 0 HD2 LYS A 53 -8.788 6.809 -9.329 1.00 54.32 H new ATOM 0 HD3 LYS A 53 -9.559 8.357 -9.041 1.00 54.32 H new ATOM 0 HE2 LYS A 53 -8.698 6.402 -6.872 1.00 13.04 H new ATOM 0 HE3 LYS A 53 -7.799 7.825 -7.358 1.00 13.04 H new ATOM 0 HZ1 LYS A 53 -9.020 8.451 -5.483 1.00 60.00 H new ATOM 0 HZ2 LYS A 53 -9.877 9.123 -6.785 1.00 60.00 H new ATOM 0 HZ3 LYS A 53 -10.446 7.712 -6.033 1.00 60.00 H new ATOM 554 N LEU A 54 -8.658 4.968 -10.930 1.00 1.31 N ATOM 555 CA LEU A 54 -7.227 5.124 -11.119 1.00 2.35 C ATOM 556 C LEU A 54 -6.820 4.714 -12.524 1.00 31.21 C ATOM 557 O LEU A 54 -6.100 5.441 -13.216 1.00 3.42 O ATOM 558 CB LEU A 54 -6.481 4.268 -10.101 1.00 30.23 C ATOM 559 CG LEU A 54 -4.966 4.438 -10.086 1.00 22.31 C ATOM 560 CD1 LEU A 54 -4.604 5.823 -9.585 1.00 33.11 C ATOM 561 CD2 LEU A 54 -4.321 3.364 -9.223 1.00 32.40 C ATOM 0 H LEU A 54 -8.927 4.106 -10.456 1.00 1.31 H new ATOM 0 HA LEU A 54 -6.971 6.174 -10.977 1.00 2.35 H new ATOM 0 HB2 LEU A 54 -6.865 4.499 -9.107 1.00 30.23 H new ATOM 0 HB3 LEU A 54 -6.710 3.220 -10.296 1.00 30.23 H new ATOM 0 HG LEU A 54 -4.587 4.328 -11.102 1.00 22.31 H new ATOM 0 HD11 LEU A 54 -3.520 5.935 -9.578 1.00 33.11 H new ATOM 0 HD12 LEU A 54 -5.042 6.574 -10.243 1.00 33.11 H new ATOM 0 HD13 LEU A 54 -4.989 5.957 -8.574 1.00 33.11 H new ATOM 0 HD21 LEU A 54 -3.239 3.499 -9.222 1.00 32.40 H new ATOM 0 HD22 LEU A 54 -4.697 3.442 -8.203 1.00 32.40 H new ATOM 0 HD23 LEU A 54 -4.564 2.380 -9.625 1.00 32.40 H new ATOM 573 N GLY A 55 -7.291 3.549 -12.937 1.00 24.31 N ATOM 574 CA GLY A 55 -6.914 3.011 -14.221 1.00 3.14 C ATOM 575 C GLY A 55 -5.543 2.374 -14.177 1.00 40.42 C ATOM 576 O GLY A 55 -5.416 1.176 -13.940 1.00 40.34 O ATOM 0 H GLY A 55 -7.932 2.965 -12.400 1.00 24.31 H new ATOM 0 HA2 GLY A 55 -7.650 2.271 -14.536 1.00 3.14 H new ATOM 0 HA3 GLY A 55 -6.922 3.806 -14.966 1.00 3.14 H new ATOM 580 N TYR A 56 -4.517 3.184 -14.382 1.00 45.22 N ATOM 581 CA TYR A 56 -3.146 2.700 -14.377 1.00 75.24 C ATOM 582 C TYR A 56 -2.231 3.692 -13.671 1.00 11.41 C ATOM 583 O TYR A 56 -2.256 4.888 -13.964 1.00 62.20 O ATOM 584 CB TYR A 56 -2.660 2.474 -15.809 1.00 11.44 C ATOM 585 CG TYR A 56 -2.438 1.021 -16.166 1.00 33.41 C ATOM 586 CD1 TYR A 56 -3.491 0.213 -16.575 1.00 3.43 C ATOM 587 CD2 TYR A 56 -1.168 0.462 -16.101 1.00 1.32 C ATOM 588 CE1 TYR A 56 -3.284 -1.112 -16.907 1.00 53.45 C ATOM 589 CE2 TYR A 56 -0.955 -0.861 -16.431 1.00 31.12 C ATOM 590 CZ TYR A 56 -2.015 -1.643 -16.833 1.00 25.05 C ATOM 591 OH TYR A 56 -1.803 -2.961 -17.165 1.00 71.34 O ATOM 0 H TYR A 56 -4.609 4.185 -14.555 1.00 45.22 H new ATOM 0 HA TYR A 56 -3.118 1.753 -13.838 1.00 75.24 H new ATOM 0 HB2 TYR A 56 -3.389 2.899 -16.499 1.00 11.44 H new ATOM 0 HB3 TYR A 56 -1.727 3.019 -15.955 1.00 11.44 H new ATOM 0 HD1 TYR A 56 -4.487 0.627 -16.634 1.00 3.43 H new ATOM 0 HD2 TYR A 56 -0.334 1.072 -15.787 1.00 1.32 H new ATOM 0 HE1 TYR A 56 -4.113 -1.728 -17.223 1.00 53.45 H new ATOM 0 HE2 TYR A 56 0.038 -1.281 -16.374 1.00 31.12 H new ATOM 0 HH TYR A 56 -1.057 -3.023 -17.798 1.00 71.34 H new ATOM 601 N SER A 57 -1.469 3.207 -12.703 1.00 4.25 N ATOM 602 CA SER A 57 -0.460 4.019 -12.040 1.00 55.13 C ATOM 603 C SER A 57 0.681 3.148 -11.524 1.00 22.44 C ATOM 604 O SER A 57 0.560 1.922 -11.465 1.00 34.15 O ATOM 605 CB SER A 57 -1.080 4.817 -10.897 1.00 44.24 C ATOM 606 OG SER A 57 -2.010 5.760 -11.396 1.00 70.52 O ATOM 0 H SER A 57 -1.531 2.249 -12.357 1.00 4.25 H new ATOM 0 HA SER A 57 -0.054 4.719 -12.770 1.00 55.13 H new ATOM 0 HB2 SER A 57 -1.577 4.141 -10.202 1.00 44.24 H new ATOM 0 HB3 SER A 57 -0.298 5.330 -10.338 1.00 44.24 H new ATOM 0 HG SER A 57 -2.090 5.658 -12.367 1.00 70.52 H new ATOM 612 N ILE A 58 1.781 3.790 -11.153 1.00 34.33 N ATOM 613 CA ILE A 58 2.938 3.091 -10.614 1.00 64.43 C ATOM 614 C ILE A 58 2.936 3.188 -9.097 1.00 73.43 C ATOM 615 O ILE A 58 2.814 4.280 -8.543 1.00 20.33 O ATOM 616 CB ILE A 58 4.257 3.697 -11.149 1.00 35.11 C ATOM 617 CG1 ILE A 58 4.169 3.912 -12.665 1.00 64.23 C ATOM 618 CG2 ILE A 58 5.436 2.797 -10.803 1.00 40.02 C ATOM 619 CD1 ILE A 58 3.989 2.636 -13.463 1.00 4.31 C ATOM 0 H ILE A 58 1.895 4.802 -11.217 1.00 34.33 H new ATOM 0 HA ILE A 58 2.875 2.049 -10.928 1.00 64.43 H new ATOM 0 HB ILE A 58 4.413 4.665 -10.672 1.00 35.11 H new ATOM 0 HG12 ILE A 58 3.336 4.581 -12.878 1.00 64.23 H new ATOM 0 HG13 ILE A 58 5.076 4.414 -13.003 1.00 64.23 H new ATOM 0 HG21 ILE A 58 6.356 3.238 -11.187 1.00 40.02 H new ATOM 0 HG22 ILE A 58 5.508 2.692 -9.720 1.00 40.02 H new ATOM 0 HG23 ILE A 58 5.289 1.815 -11.254 1.00 40.02 H new ATOM 0 HD11 ILE A 58 3.936 2.875 -14.525 1.00 4.31 H new ATOM 0 HD12 ILE A 58 4.834 1.972 -13.283 1.00 4.31 H new ATOM 0 HD13 ILE A 58 3.067 2.142 -13.156 1.00 4.31 H new ATOM 631 N THR A 59 3.047 2.056 -8.426 1.00 13.22 N ATOM 632 CA THR A 59 3.109 2.054 -6.979 1.00 34.45 C ATOM 633 C THR A 59 4.471 1.562 -6.515 1.00 5.24 C ATOM 634 O THR A 59 5.187 0.889 -7.257 1.00 21.23 O ATOM 635 CB THR A 59 1.998 1.186 -6.346 1.00 24.42 C ATOM 636 OG1 THR A 59 1.943 1.407 -4.932 1.00 23.23 O ATOM 637 CG2 THR A 59 2.231 -0.291 -6.609 1.00 11.04 C ATOM 0 H THR A 59 3.096 1.133 -8.858 1.00 13.22 H new ATOM 0 HA THR A 59 2.953 3.081 -6.649 1.00 34.45 H new ATOM 0 HB THR A 59 1.053 1.477 -6.804 1.00 24.42 H new ATOM 0 HG1 THR A 59 2.023 0.550 -4.464 1.00 23.23 H new ATOM 0 HG21 THR A 59 1.432 -0.873 -6.150 1.00 11.04 H new ATOM 0 HG22 THR A 59 2.241 -0.472 -7.684 1.00 11.04 H new ATOM 0 HG23 THR A 59 3.188 -0.590 -6.182 1.00 11.04 H new ATOM 645 N VAL A 60 4.817 1.906 -5.291 1.00 43.33 N ATOM 646 CA VAL A 60 6.088 1.528 -4.703 1.00 42.14 C ATOM 647 C VAL A 60 5.871 1.079 -3.269 1.00 75.43 C ATOM 648 O VAL A 60 4.739 1.112 -2.777 1.00 33.25 O ATOM 649 CB VAL A 60 7.115 2.680 -4.724 1.00 11.41 C ATOM 650 CG1 VAL A 60 7.465 3.075 -6.152 1.00 64.32 C ATOM 651 CG2 VAL A 60 6.596 3.882 -3.947 1.00 34.32 C ATOM 0 H VAL A 60 4.223 2.458 -4.673 1.00 43.33 H new ATOM 0 HA VAL A 60 6.493 0.714 -5.304 1.00 42.14 H new ATOM 0 HB VAL A 60 8.025 2.326 -4.239 1.00 11.41 H new ATOM 0 HG11 VAL A 60 8.190 3.889 -6.137 1.00 64.32 H new ATOM 0 HG12 VAL A 60 7.892 2.218 -6.672 1.00 64.32 H new ATOM 0 HG13 VAL A 60 6.564 3.402 -6.670 1.00 64.32 H new ATOM 0 HG21 VAL A 60 7.337 4.681 -3.976 1.00 34.32 H new ATOM 0 HG22 VAL A 60 5.667 4.232 -4.396 1.00 34.32 H new ATOM 0 HG23 VAL A 60 6.413 3.594 -2.912 1.00 34.32 H new ATOM 661 N ALA A 61 6.945 0.618 -2.628 1.00 50.52 N ATOM 662 CA ALA A 61 6.910 0.234 -1.217 1.00 55.42 C ATOM 663 C ALA A 61 6.145 1.265 -0.383 1.00 63.13 C ATOM 664 O ALA A 61 6.189 2.463 -0.668 1.00 24.10 O ATOM 665 CB ALA A 61 8.327 0.061 -0.687 1.00 10.12 C ATOM 0 H ALA A 61 7.858 0.501 -3.068 1.00 50.52 H new ATOM 0 HA ALA A 61 6.384 -0.717 -1.134 1.00 55.42 H new ATOM 0 HB1 ALA A 61 8.290 -0.225 0.364 1.00 10.12 H new ATOM 0 HB2 ALA A 61 8.836 -0.716 -1.257 1.00 10.12 H new ATOM 0 HB3 ALA A 61 8.871 1.000 -0.789 1.00 10.12 H new ATOM 671 N GLU A 62 5.473 0.783 0.658 1.00 52.13 N ATOM 672 CA GLU A 62 4.516 1.586 1.425 1.00 64.14 C ATOM 673 C GLU A 62 5.094 2.944 1.870 1.00 63.14 C ATOM 674 O GLU A 62 4.500 3.983 1.579 1.00 31.42 O ATOM 675 CB GLU A 62 4.019 0.788 2.638 1.00 61.53 C ATOM 676 CG GLU A 62 2.784 1.373 3.310 1.00 23.43 C ATOM 677 CD GLU A 62 1.544 1.291 2.439 1.00 51.15 C ATOM 678 OE1 GLU A 62 1.284 0.216 1.860 1.00 2.32 O ATOM 679 OE2 GLU A 62 0.817 2.295 2.329 1.00 72.41 O ATOM 0 H GLU A 62 5.574 -0.174 0.996 1.00 52.13 H new ATOM 0 HA GLU A 62 3.679 1.808 0.764 1.00 64.14 H new ATOM 0 HB2 GLU A 62 3.798 -0.231 2.322 1.00 61.53 H new ATOM 0 HB3 GLU A 62 4.823 0.726 3.372 1.00 61.53 H new ATOM 0 HG2 GLU A 62 2.601 0.844 4.245 1.00 23.43 H new ATOM 0 HG3 GLU A 62 2.975 2.415 3.565 1.00 23.43 H new ATOM 686 N PRO A 63 6.256 2.977 2.564 1.00 31.21 N ATOM 687 CA PRO A 63 6.821 4.220 3.089 1.00 2.30 C ATOM 688 C PRO A 63 7.677 4.974 2.069 1.00 30.14 C ATOM 689 O PRO A 63 8.138 6.085 2.335 1.00 50.32 O ATOM 690 CB PRO A 63 7.699 3.749 4.262 1.00 11.23 C ATOM 691 CG PRO A 63 7.642 2.250 4.258 1.00 32.45 C ATOM 692 CD PRO A 63 7.114 1.842 2.914 1.00 52.53 C ATOM 0 HA PRO A 63 6.034 4.921 3.367 1.00 2.30 H new ATOM 0 HB2 PRO A 63 8.725 4.099 4.145 1.00 11.23 H new ATOM 0 HB3 PRO A 63 7.332 4.149 5.207 1.00 11.23 H new ATOM 0 HG2 PRO A 63 8.631 1.825 4.431 1.00 32.45 H new ATOM 0 HG3 PRO A 63 6.994 1.885 5.055 1.00 32.45 H new ATOM 0 HD2 PRO A 63 7.914 1.697 2.188 1.00 52.53 H new ATOM 0 HD3 PRO A 63 6.555 0.908 2.962 1.00 52.53 H new ATOM 700 N ASP A 64 7.872 4.385 0.898 1.00 54.12 N ATOM 701 CA ASP A 64 8.770 4.958 -0.102 1.00 52.44 C ATOM 702 C ASP A 64 8.013 5.820 -1.107 1.00 54.33 C ATOM 703 O ASP A 64 8.477 6.040 -2.229 1.00 14.51 O ATOM 704 CB ASP A 64 9.556 3.857 -0.822 1.00 50.21 C ATOM 705 CG ASP A 64 10.715 3.341 0.010 1.00 13.42 C ATOM 706 OD1 ASP A 64 10.484 2.511 0.913 1.00 15.11 O ATOM 707 OD2 ASP A 64 11.864 3.777 -0.221 1.00 64.21 O ATOM 0 H ASP A 64 7.424 3.514 0.615 1.00 54.12 H new ATOM 0 HA ASP A 64 9.476 5.602 0.423 1.00 52.44 H new ATOM 0 HB2 ASP A 64 8.886 3.031 -1.060 1.00 50.21 H new ATOM 0 HB3 ASP A 64 9.934 4.243 -1.769 1.00 50.21 H new ATOM 712 N PHE A 65 6.863 6.334 -0.686 1.00 61.24 N ATOM 713 CA PHE A 65 6.074 7.235 -1.518 1.00 43.24 C ATOM 714 C PHE A 65 6.878 8.492 -1.846 1.00 14.00 C ATOM 715 O PHE A 65 6.795 9.021 -2.954 1.00 34.34 O ATOM 716 CB PHE A 65 4.771 7.603 -0.801 1.00 51.30 C ATOM 717 CG PHE A 65 3.895 8.573 -1.548 1.00 11.43 C ATOM 718 CD1 PHE A 65 3.235 8.189 -2.706 1.00 11.24 C ATOM 719 CD2 PHE A 65 3.721 9.867 -1.081 1.00 2.21 C ATOM 720 CE1 PHE A 65 2.423 9.079 -3.384 1.00 43.25 C ATOM 721 CE2 PHE A 65 2.909 10.760 -1.755 1.00 4.30 C ATOM 722 CZ PHE A 65 2.259 10.365 -2.908 1.00 15.12 C ATOM 0 H PHE A 65 6.455 6.142 0.229 1.00 61.24 H new ATOM 0 HA PHE A 65 5.828 6.730 -2.452 1.00 43.24 H new ATOM 0 HB2 PHE A 65 4.204 6.691 -0.616 1.00 51.30 H new ATOM 0 HB3 PHE A 65 5.015 8.030 0.172 1.00 51.30 H new ATOM 0 HD1 PHE A 65 3.357 7.184 -3.082 1.00 11.24 H new ATOM 0 HD2 PHE A 65 4.226 10.181 -0.180 1.00 2.21 H new ATOM 0 HE1 PHE A 65 1.917 8.769 -4.286 1.00 43.25 H new ATOM 0 HE2 PHE A 65 2.783 11.765 -1.381 1.00 4.30 H new ATOM 0 HZ PHE A 65 1.624 11.061 -3.436 1.00 15.12 H new ATOM 732 N THR A 66 7.671 8.945 -0.880 1.00 64.12 N ATOM 733 CA THR A 66 8.512 10.118 -1.062 1.00 43.44 C ATOM 734 C THR A 66 9.484 9.913 -2.222 1.00 25.42 C ATOM 735 O THR A 66 9.619 10.775 -3.094 1.00 11.24 O ATOM 736 CB THR A 66 9.310 10.427 0.219 1.00 42.44 C ATOM 737 OG1 THR A 66 8.415 10.587 1.329 1.00 31.54 O ATOM 738 CG2 THR A 66 10.147 11.685 0.048 1.00 14.42 C ATOM 0 H THR A 66 7.747 8.513 0.041 1.00 64.12 H new ATOM 0 HA THR A 66 7.857 10.960 -1.286 1.00 43.44 H new ATOM 0 HB THR A 66 9.981 9.590 0.412 1.00 42.44 H new ATOM 0 HG1 THR A 66 8.930 10.781 2.139 1.00 31.54 H new ATOM 0 HG21 THR A 66 10.701 11.881 0.966 1.00 14.42 H new ATOM 0 HG22 THR A 66 10.847 11.547 -0.776 1.00 14.42 H new ATOM 0 HG23 THR A 66 9.494 12.530 -0.169 1.00 14.42 H new ATOM 746 N ALA A 67 10.149 8.761 -2.226 1.00 42.41 N ATOM 747 CA ALA A 67 11.093 8.415 -3.283 1.00 62.20 C ATOM 748 C ALA A 67 10.409 8.439 -4.645 1.00 54.24 C ATOM 749 O ALA A 67 10.906 9.055 -5.588 1.00 45.14 O ATOM 750 CB ALA A 67 11.700 7.044 -3.018 1.00 61.12 C ATOM 0 H ALA A 67 10.050 8.048 -1.504 1.00 42.41 H new ATOM 0 HA ALA A 67 11.892 9.157 -3.289 1.00 62.20 H new ATOM 0 HB1 ALA A 67 12.403 6.797 -3.814 1.00 61.12 H new ATOM 0 HB2 ALA A 67 12.224 7.057 -2.062 1.00 61.12 H new ATOM 0 HB3 ALA A 67 10.908 6.295 -2.988 1.00 61.12 H new ATOM 756 N ALA A 68 9.257 7.780 -4.728 1.00 44.21 N ATOM 757 CA ALA A 68 8.479 7.727 -5.961 1.00 13.13 C ATOM 758 C ALA A 68 8.160 9.130 -6.476 1.00 32.32 C ATOM 759 O ALA A 68 8.390 9.438 -7.645 1.00 65.32 O ATOM 760 CB ALA A 68 7.200 6.941 -5.730 1.00 32.01 C ATOM 0 H ALA A 68 8.839 7.271 -3.949 1.00 44.21 H new ATOM 0 HA ALA A 68 9.075 7.224 -6.722 1.00 13.13 H new ATOM 0 HB1 ALA A 68 6.623 6.905 -6.654 1.00 32.01 H new ATOM 0 HB2 ALA A 68 7.448 5.927 -5.417 1.00 32.01 H new ATOM 0 HB3 ALA A 68 6.610 7.427 -4.953 1.00 32.01 H new ATOM 766 N VAL A 69 7.651 9.982 -5.592 1.00 10.01 N ATOM 767 CA VAL A 69 7.301 11.350 -5.957 1.00 11.15 C ATOM 768 C VAL A 69 8.536 12.143 -6.378 1.00 63.43 C ATOM 769 O VAL A 69 8.475 12.964 -7.293 1.00 4.52 O ATOM 770 CB VAL A 69 6.591 12.081 -4.794 1.00 44.02 C ATOM 771 CG1 VAL A 69 6.283 13.526 -5.157 1.00 44.00 C ATOM 772 CG2 VAL A 69 5.314 11.356 -4.416 1.00 34.12 C ATOM 0 H VAL A 69 7.471 9.748 -4.615 1.00 10.01 H new ATOM 0 HA VAL A 69 6.615 11.287 -6.802 1.00 11.15 H new ATOM 0 HB VAL A 69 7.266 12.082 -3.939 1.00 44.02 H new ATOM 0 HG11 VAL A 69 5.784 14.013 -4.319 1.00 44.00 H new ATOM 0 HG12 VAL A 69 7.212 14.051 -5.381 1.00 44.00 H new ATOM 0 HG13 VAL A 69 5.632 13.551 -6.031 1.00 44.00 H new ATOM 0 HG21 VAL A 69 4.826 11.883 -3.596 1.00 34.12 H new ATOM 0 HG22 VAL A 69 4.645 11.324 -5.276 1.00 34.12 H new ATOM 0 HG23 VAL A 69 5.552 10.339 -4.104 1.00 34.12 H new ATOM 782 N TYR A 70 9.660 11.882 -5.724 1.00 21.03 N ATOM 783 CA TYR A 70 10.897 12.584 -6.034 1.00 11.23 C ATOM 784 C TYR A 70 11.380 12.225 -7.437 1.00 24.32 C ATOM 785 O TYR A 70 11.888 13.080 -8.165 1.00 53.15 O ATOM 786 CB TYR A 70 11.976 12.265 -4.998 1.00 23.24 C ATOM 787 CG TYR A 70 13.211 13.128 -5.131 1.00 22.10 C ATOM 788 CD1 TYR A 70 13.207 14.447 -4.694 1.00 32.42 C ATOM 789 CD2 TYR A 70 14.375 12.629 -5.698 1.00 54.51 C ATOM 790 CE1 TYR A 70 14.331 15.242 -4.819 1.00 64.54 C ATOM 791 CE2 TYR A 70 15.502 13.416 -5.825 1.00 53.35 C ATOM 792 CZ TYR A 70 15.476 14.722 -5.385 1.00 4.50 C ATOM 793 OH TYR A 70 16.601 15.508 -5.507 1.00 23.32 O ATOM 0 H TYR A 70 9.740 11.191 -4.978 1.00 21.03 H new ATOM 0 HA TYR A 70 10.698 13.655 -6.001 1.00 11.23 H new ATOM 0 HB2 TYR A 70 11.559 12.392 -3.999 1.00 23.24 H new ATOM 0 HB3 TYR A 70 12.262 11.217 -5.093 1.00 23.24 H new ATOM 0 HD1 TYR A 70 12.312 14.857 -4.250 1.00 32.42 H new ATOM 0 HD2 TYR A 70 14.400 11.607 -6.046 1.00 54.51 H new ATOM 0 HE1 TYR A 70 14.313 16.266 -4.475 1.00 64.54 H new ATOM 0 HE2 TYR A 70 16.400 13.010 -6.267 1.00 53.35 H new ATOM 0 HH TYR A 70 17.319 14.989 -5.925 1.00 23.32 H new ATOM 803 N TRP A 71 11.198 10.968 -7.823 1.00 60.53 N ATOM 804 CA TRP A 71 11.579 10.525 -9.160 1.00 32.33 C ATOM 805 C TRP A 71 10.639 11.120 -10.204 1.00 31.25 C ATOM 806 O TRP A 71 11.033 11.369 -11.345 1.00 64.21 O ATOM 807 CB TRP A 71 11.590 8.994 -9.252 1.00 71.32 C ATOM 808 CG TRP A 71 12.520 8.329 -8.274 1.00 33.23 C ATOM 809 CD1 TRP A 71 12.308 7.146 -7.624 1.00 70.01 C ATOM 810 CD2 TRP A 71 13.796 8.809 -7.821 1.00 12.11 C ATOM 811 NE1 TRP A 71 13.372 6.859 -6.804 1.00 43.03 N ATOM 812 CE2 TRP A 71 14.295 7.861 -6.905 1.00 5.33 C ATOM 813 CE3 TRP A 71 14.569 9.941 -8.097 1.00 43.14 C ATOM 814 CZ2 TRP A 71 15.523 8.013 -6.268 1.00 11.02 C ATOM 815 CZ3 TRP A 71 15.787 10.090 -7.463 1.00 35.12 C ATOM 816 CH2 TRP A 71 16.254 9.130 -6.558 1.00 73.21 C ATOM 0 H TRP A 71 10.792 10.241 -7.234 1.00 60.53 H new ATOM 0 HA TRP A 71 12.590 10.879 -9.360 1.00 32.33 H new ATOM 0 HB2 TRP A 71 10.579 8.623 -9.086 1.00 71.32 H new ATOM 0 HB3 TRP A 71 11.874 8.703 -10.263 1.00 71.32 H new ATOM 0 HD1 TRP A 71 11.431 6.526 -7.738 1.00 70.01 H new ATOM 0 HE1 TRP A 71 13.459 6.031 -6.215 1.00 43.03 H new ATOM 0 HE3 TRP A 71 14.219 10.687 -8.795 1.00 43.14 H new ATOM 0 HZ2 TRP A 71 15.885 7.274 -5.569 1.00 11.02 H new ATOM 0 HZ3 TRP A 71 16.389 10.962 -7.669 1.00 35.12 H new ATOM 0 HH2 TRP A 71 17.211 9.275 -6.079 1.00 73.21 H new ATOM 827 N ILE A 72 9.399 11.371 -9.807 1.00 35.30 N ATOM 828 CA ILE A 72 8.449 12.047 -10.679 1.00 42.20 C ATOM 829 C ILE A 72 8.790 13.532 -10.763 1.00 61.02 C ATOM 830 O ILE A 72 8.570 14.180 -11.787 1.00 45.23 O ATOM 831 CB ILE A 72 6.995 11.878 -10.184 1.00 74.25 C ATOM 832 CG1 ILE A 72 6.655 10.397 -10.018 1.00 25.24 C ATOM 833 CG2 ILE A 72 6.013 12.541 -11.142 1.00 31.42 C ATOM 834 CD1 ILE A 72 6.857 9.581 -11.275 1.00 42.14 C ATOM 0 H ILE A 72 9.029 11.118 -8.891 1.00 35.30 H new ATOM 0 HA ILE A 72 8.523 11.591 -11.666 1.00 42.20 H new ATOM 0 HB ILE A 72 6.910 12.368 -9.214 1.00 74.25 H new ATOM 0 HG12 ILE A 72 7.271 9.979 -9.222 1.00 25.24 H new ATOM 0 HG13 ILE A 72 5.617 10.305 -9.699 1.00 25.24 H new ATOM 0 HG21 ILE A 72 4.997 12.408 -10.771 1.00 31.42 H new ATOM 0 HG22 ILE A 72 6.237 13.605 -11.213 1.00 31.42 H new ATOM 0 HG23 ILE A 72 6.102 12.085 -12.128 1.00 31.42 H new ATOM 0 HD11 ILE A 72 6.596 8.541 -11.080 1.00 42.14 H new ATOM 0 HD12 ILE A 72 6.221 9.972 -12.069 1.00 42.14 H new ATOM 0 HD13 ILE A 72 7.901 9.641 -11.584 1.00 42.14 H new ATOM 846 N LYS A 73 9.348 14.060 -9.679 1.00 14.20 N ATOM 847 CA LYS A 73 9.781 15.450 -9.633 1.00 64.12 C ATOM 848 C LYS A 73 10.894 15.694 -10.647 1.00 75.24 C ATOM 849 O LYS A 73 10.960 16.753 -11.267 1.00 34.11 O ATOM 850 CB LYS A 73 10.259 15.818 -8.223 1.00 73.22 C ATOM 851 CG LYS A 73 10.802 17.235 -8.107 1.00 3.40 C ATOM 852 CD LYS A 73 11.222 17.564 -6.681 1.00 5.23 C ATOM 853 CE LYS A 73 10.029 17.618 -5.740 1.00 2.32 C ATOM 854 NZ LYS A 73 9.054 18.667 -6.138 1.00 11.33 N ATOM 0 H LYS A 73 9.511 13.542 -8.816 1.00 14.20 H new ATOM 0 HA LYS A 73 8.931 16.083 -9.888 1.00 64.12 H new ATOM 0 HB2 LYS A 73 9.429 15.699 -7.526 1.00 73.22 H new ATOM 0 HB3 LYS A 73 11.035 15.116 -7.918 1.00 73.22 H new ATOM 0 HG2 LYS A 73 11.656 17.353 -8.774 1.00 3.40 H new ATOM 0 HG3 LYS A 73 10.042 17.944 -8.435 1.00 3.40 H new ATOM 0 HD2 LYS A 73 11.930 16.814 -6.328 1.00 5.23 H new ATOM 0 HD3 LYS A 73 11.740 18.523 -6.667 1.00 5.23 H new ATOM 0 HE2 LYS A 73 9.533 16.648 -5.727 1.00 2.32 H new ATOM 0 HE3 LYS A 73 10.376 17.812 -4.725 1.00 2.32 H new ATOM 0 HZ1 LYS A 73 8.408 18.859 -5.346 1.00 11.33 H new ATOM 0 HZ2 LYS A 73 9.564 19.538 -6.388 1.00 11.33 H new ATOM 0 HZ3 LYS A 73 8.506 18.338 -6.959 1.00 11.33 H new ATOM 868 N THR A 74 11.756 14.703 -10.831 1.00 62.35 N ATOM 869 CA THR A 74 12.841 14.823 -11.791 1.00 74.10 C ATOM 870 C THR A 74 12.340 14.671 -13.230 1.00 54.24 C ATOM 871 O THR A 74 13.095 14.854 -14.185 1.00 50.30 O ATOM 872 CB THR A 74 13.965 13.805 -11.513 1.00 34.42 C ATOM 873 OG1 THR A 74 13.435 12.476 -11.386 1.00 40.53 O ATOM 874 CG2 THR A 74 14.722 14.174 -10.246 1.00 11.51 C ATOM 0 H THR A 74 11.725 13.814 -10.332 1.00 62.35 H new ATOM 0 HA THR A 74 13.251 15.826 -11.673 1.00 74.10 H new ATOM 0 HB THR A 74 14.651 13.831 -12.360 1.00 34.42 H new ATOM 0 HG1 THR A 74 12.474 12.487 -11.579 1.00 40.53 H new ATOM 0 HG21 THR A 74 15.511 13.443 -10.068 1.00 11.51 H new ATOM 0 HG22 THR A 74 15.164 15.164 -10.361 1.00 11.51 H new ATOM 0 HG23 THR A 74 14.035 14.180 -9.400 1.00 11.51 H new ATOM 882 N TYR A 75 11.058 14.348 -13.383 1.00 73.15 N ATOM 883 CA TYR A 75 10.449 14.255 -14.702 1.00 23.33 C ATOM 884 C TYR A 75 9.732 15.551 -15.054 1.00 52.30 C ATOM 885 O TYR A 75 9.082 15.655 -16.095 1.00 10.12 O ATOM 886 CB TYR A 75 9.479 13.074 -14.770 1.00 71.23 C ATOM 887 CG TYR A 75 9.980 11.959 -15.652 1.00 34.13 C ATOM 888 CD1 TYR A 75 11.009 11.125 -15.235 1.00 4.55 C ATOM 889 CD2 TYR A 75 9.437 11.754 -16.911 1.00 73.14 C ATOM 890 CE1 TYR A 75 11.484 10.118 -16.052 1.00 1.32 C ATOM 891 CE2 TYR A 75 9.903 10.747 -17.732 1.00 1.30 C ATOM 892 CZ TYR A 75 10.928 9.933 -17.300 1.00 72.21 C ATOM 893 OH TYR A 75 11.403 8.937 -18.121 1.00 63.23 O ATOM 0 H TYR A 75 10.424 14.147 -12.610 1.00 73.15 H new ATOM 0 HA TYR A 75 11.243 14.090 -15.431 1.00 23.33 H new ATOM 0 HB2 TYR A 75 9.311 12.689 -13.764 1.00 71.23 H new ATOM 0 HB3 TYR A 75 8.516 13.422 -15.143 1.00 71.23 H new ATOM 0 HD1 TYR A 75 11.444 11.266 -14.257 1.00 4.55 H new ATOM 0 HD2 TYR A 75 8.637 12.392 -17.255 1.00 73.14 H new ATOM 0 HE1 TYR A 75 12.287 9.479 -15.715 1.00 1.32 H new ATOM 0 HE2 TYR A 75 9.466 10.598 -18.708 1.00 1.30 H new ATOM 0 HH TYR A 75 10.872 8.124 -17.990 1.00 63.23 H new ATOM 903 N GLN A 76 9.865 16.539 -14.181 1.00 14.23 N ATOM 904 CA GLN A 76 9.259 17.843 -14.397 1.00 63.12 C ATOM 905 C GLN A 76 10.239 18.747 -15.129 1.00 73.40 C ATOM 906 O GLN A 76 9.847 19.358 -16.145 1.00 13.25 O ATOM 907 CB GLN A 76 8.848 18.473 -13.062 1.00 40.30 C ATOM 908 CG GLN A 76 8.021 17.546 -12.186 1.00 63.53 C ATOM 909 CD GLN A 76 6.706 17.139 -12.821 1.00 24.41 C ATOM 910 OE1 GLN A 76 6.093 17.904 -13.564 1.00 75.15 O ATOM 911 NE2 GLN A 76 6.274 15.920 -12.549 1.00 32.43 N ATOM 912 OXT GLN A 76 11.420 18.798 -14.714 1.00 0.00 O ATOM 0 H GLN A 76 10.391 16.460 -13.311 1.00 14.23 H new ATOM 0 HA GLN A 76 8.363 17.720 -15.006 1.00 63.12 H new ATOM 0 HB2 GLN A 76 9.744 18.771 -12.518 1.00 40.30 H new ATOM 0 HB3 GLN A 76 8.277 19.381 -13.258 1.00 40.30 H new ATOM 0 HG2 GLN A 76 8.603 16.651 -11.965 1.00 63.53 H new ATOM 0 HG3 GLN A 76 7.820 18.039 -11.235 1.00 63.53 H new ATOM 0 HE21 GLN A 76 6.811 15.315 -11.928 1.00 32.43 H new ATOM 0 HE22 GLN A 76 5.403 15.584 -12.960 1.00 32.43 H new TER 921 GLN A 76