USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 449 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 14 TYR OH : rot 165:sc= 0 USER MOD Set 1.2: A 47 LYS NZ :NH3+ 163:sc=-0.00412 (180deg=-0.158) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0275) USER MOD Single : A 9 GLN : amide:sc= -0.399 X(o=-0.4,f=0) USER MOD Single : A 13 LYS NZ :NH3+ -172:sc= 1.25 (180deg=1.1) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -166:sc=-0.00523 (180deg=-0.114) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 25 ASN : amide:sc= 0.0968 X(o=0.097,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 166:sc= 0.448 (180deg=0.125) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -0.0064 X(o=-0.0064,f=0) USER MOD Single : A 37 GLN : amide:sc= -0.331 X(o=-0.33,f=-0.57) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 53 LYS NZ :NH3+ 173:sc= -0.0105 (180deg=-0.178) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.654 -0.922 -0.901 1.00 4.45 N ATOM 2 CA MET A 1 1.686 0.051 -1.241 1.00 3.14 C ATOM 3 C MET A 1 3.075 -0.571 -1.137 1.00 2.04 C ATOM 4 O MET A 1 3.427 -1.159 -0.114 1.00 42.43 O ATOM 5 CB MET A 1 1.591 1.270 -0.322 1.00 13.44 C ATOM 6 CG MET A 1 2.428 2.450 -0.788 1.00 2.11 C ATOM 7 SD MET A 1 1.707 3.295 -2.208 1.00 45.32 S ATOM 8 CE MET A 1 0.543 4.388 -1.397 1.00 3.22 C ATOM 0 H1 MET A 1 -0.282 -0.476 -0.979 1.00 4.45 H new ATOM 0 H2 MET A 1 0.709 -1.729 -1.555 1.00 4.45 H new ATOM 0 H3 MET A 1 0.799 -1.255 0.073 1.00 4.45 H new ATOM 0 HA MET A 1 1.525 0.368 -2.271 1.00 3.14 H new ATOM 0 HB2 MET A 1 0.549 1.580 -0.251 1.00 13.44 H new ATOM 0 HB3 MET A 1 1.908 0.984 0.681 1.00 13.44 H new ATOM 0 HG2 MET A 1 2.540 3.158 0.033 1.00 2.11 H new ATOM 0 HG3 MET A 1 3.428 2.102 -1.047 1.00 2.11 H new ATOM 0 HE1 MET A 1 0.017 4.980 -2.146 1.00 3.22 H new ATOM 0 HE2 MET A 1 -0.177 3.797 -0.830 1.00 3.22 H new ATOM 0 HE3 MET A 1 1.079 5.053 -0.720 1.00 3.22 H new ATOM 18 N ALA A 2 3.860 -0.438 -2.201 1.00 54.32 N ATOM 19 CA ALA A 2 5.210 -0.985 -2.228 1.00 62.32 C ATOM 20 C ALA A 2 6.219 0.015 -1.676 1.00 5.51 C ATOM 21 O ALA A 2 6.957 0.649 -2.430 1.00 54.01 O ATOM 22 CB ALA A 2 5.587 -1.390 -3.646 1.00 22.45 C ATOM 0 H ALA A 2 3.583 0.044 -3.056 1.00 54.32 H new ATOM 0 HA ALA A 2 5.230 -1.870 -1.591 1.00 62.32 H new ATOM 0 HB1 ALA A 2 6.598 -1.797 -3.651 1.00 22.45 H new ATOM 0 HB2 ALA A 2 4.889 -2.146 -4.006 1.00 22.45 H new ATOM 0 HB3 ALA A 2 5.544 -0.517 -4.297 1.00 22.45 H new ATOM 28 N GLY A 3 6.247 0.153 -0.354 1.00 13.44 N ATOM 29 CA GLY A 3 7.169 1.080 0.277 1.00 71.32 C ATOM 30 C GLY A 3 8.616 0.770 -0.051 1.00 1.04 C ATOM 31 O GLY A 3 9.475 1.650 0.005 1.00 10.51 O ATOM 0 H GLY A 3 5.647 -0.361 0.292 1.00 13.44 H new ATOM 0 HA2 GLY A 3 6.936 2.095 -0.044 1.00 71.32 H new ATOM 0 HA3 GLY A 3 7.029 1.048 1.358 1.00 71.32 H new ATOM 35 N PHE A 4 8.888 -0.485 -0.392 1.00 25.25 N ATOM 36 CA PHE A 4 10.243 -0.910 -0.726 1.00 52.25 C ATOM 37 C PHE A 4 10.849 -0.002 -1.792 1.00 44.23 C ATOM 38 O PHE A 4 11.859 0.663 -1.557 1.00 24.25 O ATOM 39 CB PHE A 4 10.239 -2.359 -1.217 1.00 30.10 C ATOM 40 CG PHE A 4 11.562 -2.809 -1.769 1.00 14.42 C ATOM 41 CD1 PHE A 4 12.565 -3.252 -0.923 1.00 24.20 C ATOM 42 CD2 PHE A 4 11.801 -2.787 -3.133 1.00 63.13 C ATOM 43 CE1 PHE A 4 13.784 -3.667 -1.427 1.00 54.15 C ATOM 44 CE2 PHE A 4 13.017 -3.201 -3.644 1.00 22.05 C ATOM 45 CZ PHE A 4 14.010 -3.640 -2.790 1.00 20.34 C ATOM 0 H PHE A 4 8.189 -1.226 -0.444 1.00 25.25 H new ATOM 0 HA PHE A 4 10.852 -0.841 0.175 1.00 52.25 H new ATOM 0 HB2 PHE A 4 9.957 -3.013 -0.392 1.00 30.10 H new ATOM 0 HB3 PHE A 4 9.476 -2.471 -1.987 1.00 30.10 H new ATOM 0 HD1 PHE A 4 12.393 -3.274 0.143 1.00 24.20 H new ATOM 0 HD2 PHE A 4 11.029 -2.443 -3.805 1.00 63.13 H new ATOM 0 HE1 PHE A 4 14.558 -4.011 -0.757 1.00 54.15 H new ATOM 0 HE2 PHE A 4 13.190 -3.181 -4.710 1.00 22.05 H new ATOM 0 HZ PHE A 4 14.962 -3.962 -3.187 1.00 20.34 H new ATOM 55 N LEU A 5 10.227 0.021 -2.966 1.00 31.25 N ATOM 56 CA LEU A 5 10.705 0.846 -4.069 1.00 54.43 C ATOM 57 C LEU A 5 10.833 2.305 -3.642 1.00 51.14 C ATOM 58 O LEU A 5 11.634 3.058 -4.197 1.00 22.30 O ATOM 59 CB LEU A 5 9.756 0.734 -5.264 1.00 13.32 C ATOM 60 CG LEU A 5 9.874 -0.542 -6.098 1.00 1.03 C ATOM 61 CD1 LEU A 5 8.496 -1.083 -6.444 1.00 33.21 C ATOM 62 CD2 LEU A 5 10.679 -0.280 -7.362 1.00 63.11 C ATOM 0 H LEU A 5 9.390 -0.523 -3.178 1.00 31.25 H new ATOM 0 HA LEU A 5 11.691 0.484 -4.360 1.00 54.43 H new ATOM 0 HB2 LEU A 5 8.732 0.811 -4.898 1.00 13.32 H new ATOM 0 HB3 LEU A 5 9.926 1.589 -5.919 1.00 13.32 H new ATOM 0 HG LEU A 5 10.398 -1.293 -5.506 1.00 1.03 H new ATOM 0 HD11 LEU A 5 8.600 -1.991 -7.038 1.00 33.21 H new ATOM 0 HD12 LEU A 5 7.953 -1.310 -5.526 1.00 33.21 H new ATOM 0 HD13 LEU A 5 7.945 -0.337 -7.016 1.00 33.21 H new ATOM 0 HD21 LEU A 5 10.753 -1.199 -7.943 1.00 63.11 H new ATOM 0 HD22 LEU A 5 10.183 0.487 -7.957 1.00 63.11 H new ATOM 0 HD23 LEU A 5 11.679 0.060 -7.093 1.00 63.11 H new ATOM 74 N LYS A 6 10.040 2.698 -2.652 1.00 14.14 N ATOM 75 CA LYS A 6 10.066 4.066 -2.146 1.00 72.44 C ATOM 76 C LYS A 6 11.297 4.301 -1.278 1.00 3.33 C ATOM 77 O LYS A 6 11.905 5.371 -1.322 1.00 63.22 O ATOM 78 CB LYS A 6 8.797 4.358 -1.342 1.00 4.33 C ATOM 79 CG LYS A 6 8.349 5.808 -1.418 1.00 63.54 C ATOM 80 CD LYS A 6 9.373 6.741 -0.795 1.00 11.43 C ATOM 81 CE LYS A 6 8.724 8.018 -0.283 1.00 14.03 C ATOM 82 NZ LYS A 6 8.067 8.784 -1.378 1.00 1.20 N ATOM 0 H LYS A 6 9.370 2.088 -2.183 1.00 14.14 H new ATOM 0 HA LYS A 6 10.111 4.742 -2.999 1.00 72.44 H new ATOM 0 HB2 LYS A 6 7.992 3.718 -1.704 1.00 4.33 H new ATOM 0 HB3 LYS A 6 8.969 4.094 -0.299 1.00 4.33 H new ATOM 0 HG2 LYS A 6 8.188 6.086 -2.460 1.00 63.54 H new ATOM 0 HG3 LYS A 6 7.393 5.922 -0.907 1.00 63.54 H new ATOM 0 HD2 LYS A 6 9.877 6.233 0.027 1.00 11.43 H new ATOM 0 HD3 LYS A 6 10.136 6.990 -1.532 1.00 11.43 H new ATOM 0 HE2 LYS A 6 7.986 7.770 0.480 1.00 14.03 H new ATOM 0 HE3 LYS A 6 9.479 8.643 0.195 1.00 14.03 H new ATOM 0 HZ1 LYS A 6 7.726 9.694 -1.009 1.00 1.20 H new ATOM 0 HZ2 LYS A 6 8.752 8.955 -2.141 1.00 1.20 H new ATOM 0 HZ3 LYS A 6 7.264 8.238 -1.750 1.00 1.20 H new ATOM 96 N VAL A 7 11.661 3.295 -0.489 1.00 11.01 N ATOM 97 CA VAL A 7 12.822 3.392 0.388 1.00 14.01 C ATOM 98 C VAL A 7 14.097 2.983 -0.341 1.00 13.04 C ATOM 99 O VAL A 7 15.201 3.143 0.180 1.00 52.52 O ATOM 100 CB VAL A 7 12.654 2.511 1.640 1.00 0.14 C ATOM 101 CG1 VAL A 7 11.490 3.003 2.487 1.00 21.44 C ATOM 102 CG2 VAL A 7 12.459 1.055 1.245 1.00 51.20 C ATOM 0 H VAL A 7 11.168 2.403 -0.439 1.00 11.01 H new ATOM 0 HA VAL A 7 12.901 4.435 0.695 1.00 14.01 H new ATOM 0 HB VAL A 7 13.563 2.582 2.238 1.00 0.14 H new ATOM 0 HG11 VAL A 7 11.387 2.368 3.367 1.00 21.44 H new ATOM 0 HG12 VAL A 7 11.677 4.030 2.800 1.00 21.44 H new ATOM 0 HG13 VAL A 7 10.572 2.963 1.901 1.00 21.44 H new ATOM 0 HG21 VAL A 7 12.342 0.447 2.142 1.00 51.20 H new ATOM 0 HG22 VAL A 7 11.567 0.962 0.625 1.00 51.20 H new ATOM 0 HG23 VAL A 7 13.328 0.711 0.684 1.00 51.20 H new ATOM 112 N VAL A 8 13.937 2.454 -1.549 1.00 61.35 N ATOM 113 CA VAL A 8 15.076 2.023 -2.352 1.00 34.42 C ATOM 114 C VAL A 8 15.405 3.046 -3.432 1.00 44.24 C ATOM 115 O VAL A 8 16.543 3.131 -3.894 1.00 22.24 O ATOM 116 CB VAL A 8 14.810 0.659 -3.016 1.00 30.41 C ATOM 117 CG1 VAL A 8 15.988 0.250 -3.887 1.00 41.21 C ATOM 118 CG2 VAL A 8 14.524 -0.400 -1.962 1.00 35.12 C ATOM 0 H VAL A 8 13.030 2.313 -1.994 1.00 61.35 H new ATOM 0 HA VAL A 8 15.924 1.929 -1.674 1.00 34.42 H new ATOM 0 HB VAL A 8 13.931 0.751 -3.654 1.00 30.41 H new ATOM 0 HG11 VAL A 8 15.782 -0.716 -4.348 1.00 41.21 H new ATOM 0 HG12 VAL A 8 16.142 0.998 -4.665 1.00 41.21 H new ATOM 0 HG13 VAL A 8 16.886 0.175 -3.273 1.00 41.21 H new ATOM 0 HG21 VAL A 8 14.338 -1.357 -2.449 1.00 35.12 H new ATOM 0 HG22 VAL A 8 15.382 -0.492 -1.296 1.00 35.12 H new ATOM 0 HG23 VAL A 8 13.646 -0.111 -1.384 1.00 35.12 H new ATOM 128 N GLN A 9 14.402 3.822 -3.831 1.00 63.30 N ATOM 129 CA GLN A 9 14.586 4.840 -4.858 1.00 44.12 C ATOM 130 C GLN A 9 15.482 5.967 -4.353 1.00 74.14 C ATOM 131 O GLN A 9 16.131 6.658 -5.140 1.00 22.44 O ATOM 132 CB GLN A 9 13.233 5.404 -5.295 1.00 3.41 C ATOM 133 CG GLN A 9 12.447 6.045 -4.162 1.00 61.24 C ATOM 134 CD GLN A 9 11.430 7.054 -4.656 1.00 52.52 C ATOM 135 OE1 GLN A 9 10.415 6.691 -5.251 1.00 62.55 O ATOM 136 NE2 GLN A 9 11.696 8.332 -4.411 1.00 43.11 N ATOM 0 H GLN A 9 13.454 3.765 -3.459 1.00 63.30 H new ATOM 0 HA GLN A 9 15.070 4.372 -5.715 1.00 44.12 H new ATOM 0 HB2 GLN A 9 13.393 6.144 -6.079 1.00 3.41 H new ATOM 0 HB3 GLN A 9 12.638 4.602 -5.731 1.00 3.41 H new ATOM 0 HG2 GLN A 9 11.936 5.268 -3.594 1.00 61.24 H new ATOM 0 HG3 GLN A 9 13.139 6.537 -3.478 1.00 61.24 H new ATOM 0 HE21 GLN A 9 12.549 8.589 -3.915 1.00 43.11 H new ATOM 0 HE22 GLN A 9 11.047 9.056 -4.719 1.00 43.11 H new ATOM 145 N LEU A 10 15.511 6.148 -3.038 1.00 21.13 N ATOM 146 CA LEU A 10 16.327 7.192 -2.427 1.00 71.21 C ATOM 147 C LEU A 10 17.811 6.856 -2.534 1.00 31.52 C ATOM 148 O LEU A 10 18.662 7.746 -2.526 1.00 23.41 O ATOM 149 CB LEU A 10 15.939 7.377 -0.959 1.00 75.21 C ATOM 150 CG LEU A 10 14.890 8.453 -0.673 1.00 25.34 C ATOM 151 CD1 LEU A 10 15.474 9.839 -0.895 1.00 4.34 C ATOM 152 CD2 LEU A 10 13.660 8.244 -1.544 1.00 3.43 C ATOM 0 H LEU A 10 14.979 5.586 -2.374 1.00 21.13 H new ATOM 0 HA LEU A 10 16.144 8.122 -2.965 1.00 71.21 H new ATOM 0 HB2 LEU A 10 15.567 6.425 -0.579 1.00 75.21 H new ATOM 0 HB3 LEU A 10 16.839 7.616 -0.393 1.00 75.21 H new ATOM 0 HG LEU A 10 14.588 8.371 0.371 1.00 25.34 H new ATOM 0 HD11 LEU A 10 14.714 10.592 -0.687 1.00 4.34 H new ATOM 0 HD12 LEU A 10 16.323 9.987 -0.228 1.00 4.34 H new ATOM 0 HD13 LEU A 10 15.804 9.933 -1.929 1.00 4.34 H new ATOM 0 HD21 LEU A 10 12.925 9.019 -1.327 1.00 3.43 H new ATOM 0 HD22 LEU A 10 13.945 8.298 -2.595 1.00 3.43 H new ATOM 0 HD23 LEU A 10 13.228 7.265 -1.335 1.00 3.43 H new ATOM 164 N LEU A 11 18.114 5.566 -2.636 1.00 0.22 N ATOM 165 CA LEU A 11 19.496 5.112 -2.747 1.00 32.42 C ATOM 166 C LEU A 11 20.111 5.558 -4.069 1.00 62.12 C ATOM 167 O LEU A 11 21.330 5.540 -4.235 1.00 64.22 O ATOM 168 CB LEU A 11 19.563 3.588 -2.628 1.00 42.03 C ATOM 169 CG LEU A 11 19.524 3.023 -1.208 1.00 33.10 C ATOM 170 CD1 LEU A 11 20.685 3.561 -0.387 1.00 10.42 C ATOM 171 CD2 LEU A 11 18.197 3.353 -0.539 1.00 61.24 C ATOM 0 H LEU A 11 17.422 4.817 -2.644 1.00 0.22 H new ATOM 0 HA LEU A 11 20.067 5.560 -1.933 1.00 32.42 H new ATOM 0 HB2 LEU A 11 18.731 3.163 -3.190 1.00 42.03 H new ATOM 0 HB3 LEU A 11 20.480 3.246 -3.108 1.00 42.03 H new ATOM 0 HG LEU A 11 19.619 1.939 -1.266 1.00 33.10 H new ATOM 0 HD11 LEU A 11 20.640 3.148 0.621 1.00 10.42 H new ATOM 0 HD12 LEU A 11 21.626 3.274 -0.856 1.00 10.42 H new ATOM 0 HD13 LEU A 11 20.622 4.648 -0.336 1.00 10.42 H new ATOM 0 HD21 LEU A 11 18.187 2.943 0.471 1.00 61.24 H new ATOM 0 HD22 LEU A 11 18.072 4.435 -0.493 1.00 61.24 H new ATOM 0 HD23 LEU A 11 17.381 2.918 -1.115 1.00 61.24 H new ATOM 183 N ALA A 12 19.259 5.960 -5.007 1.00 2.04 N ATOM 184 CA ALA A 12 19.719 6.415 -6.313 1.00 4.24 C ATOM 185 C ALA A 12 20.798 7.484 -6.173 1.00 23.23 C ATOM 186 O ALA A 12 21.949 7.274 -6.557 1.00 71.53 O ATOM 187 CB ALA A 12 18.550 6.947 -7.128 1.00 62.34 C ATOM 0 H ALA A 12 18.246 5.980 -4.886 1.00 2.04 H new ATOM 0 HA ALA A 12 20.154 5.563 -6.835 1.00 4.24 H new ATOM 0 HB1 ALA A 12 18.908 7.283 -8.101 1.00 62.34 H new ATOM 0 HB2 ALA A 12 17.813 6.156 -7.266 1.00 62.34 H new ATOM 0 HB3 ALA A 12 18.090 7.783 -6.602 1.00 62.34 H new ATOM 193 N LYS A 13 20.420 8.631 -5.620 1.00 53.44 N ATOM 194 CA LYS A 13 21.354 9.734 -5.429 1.00 25.13 C ATOM 195 C LYS A 13 22.537 9.301 -4.567 1.00 53.43 C ATOM 196 O LYS A 13 23.628 9.862 -4.668 1.00 23.11 O ATOM 197 CB LYS A 13 20.645 10.924 -4.779 1.00 51.11 C ATOM 198 CG LYS A 13 20.049 10.608 -3.418 1.00 44.30 C ATOM 199 CD LYS A 13 21.040 10.881 -2.299 1.00 2.31 C ATOM 200 CE LYS A 13 20.337 11.351 -1.034 1.00 63.33 C ATOM 201 NZ LYS A 13 19.231 10.434 -0.642 1.00 51.41 N ATOM 0 H LYS A 13 19.472 8.821 -5.296 1.00 53.44 H new ATOM 0 HA LYS A 13 21.729 10.033 -6.408 1.00 25.13 H new ATOM 0 HB2 LYS A 13 21.354 11.745 -4.674 1.00 51.11 H new ATOM 0 HB3 LYS A 13 19.852 11.270 -5.442 1.00 51.11 H new ATOM 0 HG2 LYS A 13 19.151 11.207 -3.265 1.00 44.30 H new ATOM 0 HG3 LYS A 13 19.743 9.562 -3.387 1.00 44.30 H new ATOM 0 HD2 LYS A 13 21.608 9.976 -2.086 1.00 2.31 H new ATOM 0 HD3 LYS A 13 21.755 11.638 -2.622 1.00 2.31 H new ATOM 0 HE2 LYS A 13 21.059 11.418 -0.220 1.00 63.33 H new ATOM 0 HE3 LYS A 13 19.939 12.354 -1.190 1.00 63.33 H new ATOM 0 HZ1 LYS A 13 18.692 10.856 0.141 1.00 51.41 H new ATOM 0 HZ2 LYS A 13 18.600 10.283 -1.455 1.00 51.41 H new ATOM 0 HZ3 LYS A 13 19.628 9.522 -0.338 1.00 51.41 H new ATOM 215 N TYR A 14 22.312 8.301 -3.722 1.00 45.34 N ATOM 216 CA TYR A 14 23.359 7.794 -2.843 1.00 2.40 C ATOM 217 C TYR A 14 24.422 7.043 -3.638 1.00 45.13 C ATOM 218 O TYR A 14 25.619 7.205 -3.404 1.00 43.32 O ATOM 219 CB TYR A 14 22.759 6.875 -1.778 1.00 12.31 C ATOM 220 CG TYR A 14 22.370 7.595 -0.506 1.00 44.11 C ATOM 221 CD1 TYR A 14 23.327 8.230 0.276 1.00 20.34 C ATOM 222 CD2 TYR A 14 21.046 7.641 -0.088 1.00 2.33 C ATOM 223 CE1 TYR A 14 22.977 8.888 1.439 1.00 34.33 C ATOM 224 CE2 TYR A 14 20.686 8.298 1.073 1.00 3.31 C ATOM 225 CZ TYR A 14 21.655 8.919 1.833 1.00 2.53 C ATOM 226 OH TYR A 14 21.302 9.575 2.990 1.00 12.24 O ATOM 0 H TYR A 14 21.414 7.826 -3.627 1.00 45.34 H new ATOM 0 HA TYR A 14 23.831 8.646 -2.354 1.00 2.40 H new ATOM 0 HB2 TYR A 14 21.879 6.382 -2.190 1.00 12.31 H new ATOM 0 HB3 TYR A 14 23.479 6.093 -1.537 1.00 12.31 H new ATOM 0 HD1 TYR A 14 24.362 8.209 -0.031 1.00 20.34 H new ATOM 0 HD2 TYR A 14 20.285 7.155 -0.681 1.00 2.33 H new ATOM 0 HE1 TYR A 14 23.733 9.375 2.036 1.00 34.33 H new ATOM 0 HE2 TYR A 14 19.652 8.325 1.384 1.00 3.31 H new ATOM 0 HH TYR A 14 20.332 9.713 3.005 1.00 12.24 H new ATOM 236 N GLY A 15 23.975 6.220 -4.582 1.00 21.44 N ATOM 237 CA GLY A 15 24.899 5.455 -5.398 1.00 44.24 C ATOM 238 C GLY A 15 24.366 4.080 -5.745 1.00 73.43 C ATOM 239 O GLY A 15 23.506 3.545 -5.045 1.00 11.21 O ATOM 0 H GLY A 15 22.989 6.070 -4.796 1.00 21.44 H new ATOM 0 HA2 GLY A 15 25.106 6.003 -6.317 1.00 44.24 H new ATOM 0 HA3 GLY A 15 25.846 5.351 -4.868 1.00 44.24 H new ATOM 243 N SER A 16 24.875 3.505 -6.830 1.00 50.24 N ATOM 244 CA SER A 16 24.440 2.185 -7.272 1.00 51.42 C ATOM 245 C SER A 16 24.871 1.111 -6.279 1.00 21.50 C ATOM 246 O SER A 16 24.244 0.056 -6.176 1.00 11.14 O ATOM 247 CB SER A 16 25.010 1.874 -8.657 1.00 45.23 C ATOM 248 OG SER A 16 26.427 1.899 -8.642 1.00 63.25 O ATOM 0 H SER A 16 25.589 3.933 -7.419 1.00 50.24 H new ATOM 0 HA SER A 16 23.351 2.188 -7.328 1.00 51.42 H new ATOM 0 HB2 SER A 16 24.664 0.894 -8.985 1.00 45.23 H new ATOM 0 HB3 SER A 16 24.638 2.601 -9.379 1.00 45.23 H new ATOM 0 HG SER A 16 26.767 1.696 -9.538 1.00 63.25 H new ATOM 254 N LYS A 17 25.947 1.386 -5.549 1.00 70.54 N ATOM 255 CA LYS A 17 26.464 0.445 -4.563 1.00 32.34 C ATOM 256 C LYS A 17 25.598 0.443 -3.307 1.00 2.43 C ATOM 257 O LYS A 17 25.528 -0.555 -2.591 1.00 21.21 O ATOM 258 CB LYS A 17 27.908 0.797 -4.199 1.00 50.11 C ATOM 259 CG LYS A 17 28.602 -0.266 -3.366 1.00 21.14 C ATOM 260 CD LYS A 17 30.109 -0.233 -3.561 1.00 54.44 C ATOM 261 CE LYS A 17 30.521 -0.948 -4.839 1.00 33.44 C ATOM 262 NZ LYS A 17 30.401 -2.427 -4.709 1.00 71.11 N ATOM 0 H LYS A 17 26.478 2.254 -5.622 1.00 70.54 H new ATOM 0 HA LYS A 17 26.440 -0.552 -5.002 1.00 32.34 H new ATOM 0 HB2 LYS A 17 28.476 0.957 -5.115 1.00 50.11 H new ATOM 0 HB3 LYS A 17 27.916 1.739 -3.651 1.00 50.11 H new ATOM 0 HG2 LYS A 17 28.367 -0.114 -2.312 1.00 21.14 H new ATOM 0 HG3 LYS A 17 28.220 -1.250 -3.639 1.00 21.14 H new ATOM 0 HD2 LYS A 17 30.450 0.802 -3.596 1.00 54.44 H new ATOM 0 HD3 LYS A 17 30.598 -0.701 -2.707 1.00 54.44 H new ATOM 0 HE2 LYS A 17 29.898 -0.604 -5.665 1.00 33.44 H new ATOM 0 HE3 LYS A 17 31.550 -0.687 -5.086 1.00 33.44 H new ATOM 0 HZ1 LYS A 17 30.905 -2.887 -5.494 1.00 71.11 H new ATOM 0 HZ2 LYS A 17 30.817 -2.731 -3.806 1.00 71.11 H new ATOM 0 HZ3 LYS A 17 29.397 -2.698 -4.736 1.00 71.11 H new ATOM 276 N ALA A 18 24.940 1.568 -3.046 1.00 73.01 N ATOM 277 CA ALA A 18 24.076 1.695 -1.879 1.00 20.42 C ATOM 278 C ALA A 18 22.712 1.061 -2.133 1.00 44.44 C ATOM 279 O ALA A 18 22.153 0.395 -1.262 1.00 4.31 O ATOM 280 CB ALA A 18 23.917 3.159 -1.496 1.00 61.41 C ATOM 0 H ALA A 18 24.989 2.405 -3.627 1.00 73.01 H new ATOM 0 HA ALA A 18 24.546 1.164 -1.051 1.00 20.42 H new ATOM 0 HB1 ALA A 18 23.269 3.238 -0.623 1.00 61.41 H new ATOM 0 HB2 ALA A 18 24.894 3.582 -1.263 1.00 61.41 H new ATOM 0 HB3 ALA A 18 23.474 3.707 -2.328 1.00 61.41 H new ATOM 286 N VAL A 19 22.181 1.274 -3.333 1.00 61.02 N ATOM 287 CA VAL A 19 20.883 0.724 -3.703 1.00 35.53 C ATOM 288 C VAL A 19 20.953 -0.791 -3.865 1.00 5.33 C ATOM 289 O VAL A 19 19.975 -1.497 -3.623 1.00 12.42 O ATOM 290 CB VAL A 19 20.361 1.345 -5.012 1.00 65.02 C ATOM 291 CG1 VAL A 19 21.230 0.921 -6.187 1.00 75.11 C ATOM 292 CG2 VAL A 19 18.909 0.957 -5.244 1.00 50.25 C ATOM 0 H VAL A 19 22.630 1.824 -4.065 1.00 61.02 H new ATOM 0 HA VAL A 19 20.195 0.969 -2.894 1.00 35.53 H new ATOM 0 HB VAL A 19 20.413 2.430 -4.925 1.00 65.02 H new ATOM 0 HG11 VAL A 19 20.846 1.369 -7.104 1.00 75.11 H new ATOM 0 HG12 VAL A 19 22.254 1.255 -6.021 1.00 75.11 H new ATOM 0 HG13 VAL A 19 21.213 -0.165 -6.279 1.00 75.11 H new ATOM 0 HG21 VAL A 19 18.557 1.405 -6.173 1.00 50.25 H new ATOM 0 HG22 VAL A 19 18.828 -0.128 -5.310 1.00 50.25 H new ATOM 0 HG23 VAL A 19 18.300 1.316 -4.415 1.00 50.25 H new ATOM 302 N GLN A 20 22.118 -1.283 -4.275 1.00 1.51 N ATOM 303 CA GLN A 20 22.316 -2.714 -4.469 1.00 44.02 C ATOM 304 C GLN A 20 22.070 -3.479 -3.173 1.00 1.42 C ATOM 305 O GLN A 20 21.605 -4.618 -3.192 1.00 64.41 O ATOM 306 CB GLN A 20 23.733 -2.990 -4.977 1.00 12.23 C ATOM 307 CG GLN A 20 23.838 -3.034 -6.493 1.00 2.45 C ATOM 308 CD GLN A 20 25.272 -2.960 -6.980 1.00 73.12 C ATOM 309 OE1 GLN A 20 26.213 -3.087 -6.197 1.00 64.41 O ATOM 310 NE2 GLN A 20 25.445 -2.754 -8.281 1.00 1.15 N ATOM 0 H GLN A 20 22.938 -0.712 -4.479 1.00 1.51 H new ATOM 0 HA GLN A 20 21.597 -3.057 -5.213 1.00 44.02 H new ATOM 0 HB2 GLN A 20 24.403 -2.219 -4.597 1.00 12.23 H new ATOM 0 HB3 GLN A 20 24.077 -3.940 -4.569 1.00 12.23 H new ATOM 0 HG2 GLN A 20 23.381 -3.953 -6.859 1.00 2.45 H new ATOM 0 HG3 GLN A 20 23.271 -2.205 -6.917 1.00 2.45 H new ATOM 0 HE21 GLN A 20 24.636 -2.654 -8.894 1.00 1.15 H new ATOM 0 HE22 GLN A 20 26.387 -2.695 -8.667 1.00 1.15 H new ATOM 319 N TRP A 21 22.385 -2.844 -2.049 1.00 74.52 N ATOM 320 CA TRP A 21 22.198 -3.466 -0.743 1.00 55.10 C ATOM 321 C TRP A 21 20.724 -3.765 -0.488 1.00 43.33 C ATOM 322 O TRP A 21 20.370 -4.861 -0.056 1.00 13.24 O ATOM 323 CB TRP A 21 22.745 -2.558 0.360 1.00 74.04 C ATOM 324 CG TRP A 21 22.820 -3.228 1.698 1.00 34.12 C ATOM 325 CD1 TRP A 21 23.673 -4.228 2.067 1.00 30.52 C ATOM 326 CD2 TRP A 21 22.008 -2.947 2.844 1.00 63.11 C ATOM 327 NE1 TRP A 21 23.441 -4.586 3.373 1.00 30.34 N ATOM 328 CE2 TRP A 21 22.425 -3.815 3.873 1.00 44.55 C ATOM 329 CE3 TRP A 21 20.972 -2.046 3.102 1.00 72.13 C ATOM 330 CZ2 TRP A 21 21.840 -3.806 5.136 1.00 62.02 C ATOM 331 CZ3 TRP A 21 20.392 -2.039 4.356 1.00 72.20 C ATOM 332 CH2 TRP A 21 20.827 -2.914 5.360 1.00 4.45 C ATOM 0 H TRP A 21 22.770 -1.900 -2.016 1.00 74.52 H new ATOM 0 HA TRP A 21 22.747 -4.408 -0.735 1.00 55.10 H new ATOM 0 HB2 TRP A 21 23.740 -2.214 0.078 1.00 74.04 H new ATOM 0 HB3 TRP A 21 22.113 -1.674 0.439 1.00 74.04 H new ATOM 0 HD1 TRP A 21 24.420 -4.672 1.426 1.00 30.52 H new ATOM 0 HE1 TRP A 21 23.944 -5.309 3.887 1.00 30.34 H new ATOM 0 HE3 TRP A 21 20.630 -1.367 2.335 1.00 72.13 H new ATOM 0 HZ2 TRP A 21 22.174 -4.479 5.912 1.00 62.02 H new ATOM 0 HZ3 TRP A 21 19.590 -1.347 4.566 1.00 72.20 H new ATOM 0 HH2 TRP A 21 20.353 -2.884 6.330 1.00 4.45 H new ATOM 343 N ALA A 22 19.870 -2.783 -0.760 1.00 23.23 N ATOM 344 CA ALA A 22 18.435 -2.943 -0.562 1.00 0.13 C ATOM 345 C ALA A 22 17.874 -4.034 -1.467 1.00 61.21 C ATOM 346 O ALA A 22 17.047 -4.841 -1.043 1.00 14.11 O ATOM 347 CB ALA A 22 17.718 -1.625 -0.814 1.00 13.03 C ATOM 0 H ALA A 22 20.147 -1.869 -1.118 1.00 23.23 H new ATOM 0 HA ALA A 22 18.267 -3.244 0.472 1.00 0.13 H new ATOM 0 HB1 ALA A 22 16.647 -1.759 -0.663 1.00 13.03 H new ATOM 0 HB2 ALA A 22 18.091 -0.870 -0.122 1.00 13.03 H new ATOM 0 HB3 ALA A 22 17.902 -1.301 -1.838 1.00 13.03 H new ATOM 353 N TRP A 23 18.329 -4.053 -2.715 1.00 12.24 N ATOM 354 CA TRP A 23 17.871 -5.046 -3.680 1.00 51.52 C ATOM 355 C TRP A 23 18.414 -6.428 -3.338 1.00 65.44 C ATOM 356 O TRP A 23 17.762 -7.441 -3.589 1.00 71.12 O ATOM 357 CB TRP A 23 18.302 -4.649 -5.093 1.00 60.42 C ATOM 358 CG TRP A 23 17.390 -3.648 -5.734 1.00 14.43 C ATOM 359 CD1 TRP A 23 17.504 -2.287 -5.686 1.00 74.55 C ATOM 360 CD2 TRP A 23 16.223 -3.928 -6.516 1.00 4.44 C ATOM 361 NE1 TRP A 23 16.478 -1.705 -6.392 1.00 23.11 N ATOM 362 CE2 TRP A 23 15.680 -2.690 -6.911 1.00 12.40 C ATOM 363 CE3 TRP A 23 15.587 -5.103 -6.922 1.00 34.21 C ATOM 364 CZ2 TRP A 23 14.530 -2.597 -7.691 1.00 2.11 C ATOM 365 CZ3 TRP A 23 14.446 -5.009 -7.696 1.00 35.43 C ATOM 366 CH2 TRP A 23 13.927 -3.764 -8.074 1.00 42.13 C ATOM 0 H TRP A 23 19.014 -3.393 -3.082 1.00 12.24 H new ATOM 0 HA TRP A 23 16.783 -5.084 -3.637 1.00 51.52 H new ATOM 0 HB2 TRP A 23 19.311 -4.238 -5.055 1.00 60.42 H new ATOM 0 HB3 TRP A 23 18.345 -5.542 -5.716 1.00 60.42 H new ATOM 0 HD1 TRP A 23 18.285 -1.748 -5.170 1.00 74.55 H new ATOM 0 HE1 TRP A 23 16.334 -0.702 -6.510 1.00 23.11 H new ATOM 0 HE3 TRP A 23 15.980 -6.068 -6.636 1.00 34.21 H new ATOM 0 HZ2 TRP A 23 14.128 -1.638 -7.983 1.00 2.11 H new ATOM 0 HZ3 TRP A 23 13.946 -5.911 -8.015 1.00 35.43 H new ATOM 0 HH2 TRP A 23 13.034 -3.724 -8.679 1.00 42.13 H new ATOM 377 N ALA A 24 19.613 -6.463 -2.765 1.00 33.34 N ATOM 378 CA ALA A 24 20.242 -7.722 -2.387 1.00 22.54 C ATOM 379 C ALA A 24 19.579 -8.318 -1.150 1.00 32.35 C ATOM 380 O ALA A 24 19.531 -9.537 -0.986 1.00 11.45 O ATOM 381 CB ALA A 24 21.730 -7.516 -2.142 1.00 71.45 C ATOM 0 H ALA A 24 20.168 -5.634 -2.553 1.00 33.34 H new ATOM 0 HA ALA A 24 20.114 -8.425 -3.210 1.00 22.54 H new ATOM 0 HB1 ALA A 24 22.187 -8.465 -1.860 1.00 71.45 H new ATOM 0 HB2 ALA A 24 22.200 -7.142 -3.052 1.00 71.45 H new ATOM 0 HB3 ALA A 24 21.870 -6.793 -1.338 1.00 71.45 H new ATOM 387 N ASN A 25 19.069 -7.451 -0.281 1.00 52.34 N ATOM 388 CA ASN A 25 18.409 -7.892 0.942 1.00 30.01 C ATOM 389 C ASN A 25 16.907 -7.630 0.875 1.00 24.41 C ATOM 390 O ASN A 25 16.463 -6.483 0.911 1.00 45.42 O ATOM 391 CB ASN A 25 19.009 -7.179 2.155 1.00 13.45 C ATOM 392 CG ASN A 25 20.379 -7.715 2.523 1.00 34.41 C ATOM 393 OD1 ASN A 25 20.513 -8.536 3.431 1.00 73.44 O ATOM 394 ND2 ASN A 25 21.404 -7.252 1.818 1.00 61.42 N ATOM 0 H ASN A 25 19.100 -6.439 -0.401 1.00 52.34 H new ATOM 0 HA ASN A 25 18.568 -8.965 1.044 1.00 30.01 H new ATOM 0 HB2 ASN A 25 19.084 -6.112 1.945 1.00 13.45 H new ATOM 0 HB3 ASN A 25 18.338 -7.290 3.007 1.00 13.45 H new ATOM 0 HD21 ASN A 25 22.350 -7.576 2.020 1.00 61.42 H new ATOM 0 HD22 ASN A 25 21.246 -6.572 1.074 1.00 61.42 H new ATOM 401 N LYS A 26 16.129 -8.703 0.778 1.00 23.15 N ATOM 402 CA LYS A 26 14.677 -8.592 0.708 1.00 2.34 C ATOM 403 C LYS A 26 14.024 -9.212 1.939 1.00 31.13 C ATOM 404 O LYS A 26 13.091 -10.006 1.825 1.00 13.43 O ATOM 405 CB LYS A 26 14.153 -9.273 -0.558 1.00 4.21 C ATOM 406 CG LYS A 26 14.760 -10.643 -0.807 1.00 43.33 C ATOM 407 CD LYS A 26 16.019 -10.549 -1.653 1.00 24.33 C ATOM 408 CE LYS A 26 15.705 -10.672 -3.136 1.00 23.12 C ATOM 409 NZ LYS A 26 15.449 -9.345 -3.760 1.00 44.34 N ATOM 0 H LYS A 26 16.480 -9.660 0.746 1.00 23.15 H new ATOM 0 HA LYS A 26 14.420 -7.533 0.676 1.00 2.34 H new ATOM 0 HB2 LYS A 26 13.070 -9.372 -0.485 1.00 4.21 H new ATOM 0 HB3 LYS A 26 14.357 -8.633 -1.416 1.00 4.21 H new ATOM 0 HG2 LYS A 26 14.995 -11.116 0.146 1.00 43.33 H new ATOM 0 HG3 LYS A 26 14.031 -11.280 -1.308 1.00 43.33 H new ATOM 0 HD2 LYS A 26 16.516 -9.598 -1.463 1.00 24.33 H new ATOM 0 HD3 LYS A 26 16.714 -11.336 -1.361 1.00 24.33 H new ATOM 0 HE2 LYS A 26 16.538 -11.158 -3.645 1.00 23.12 H new ATOM 0 HE3 LYS A 26 14.832 -11.311 -3.271 1.00 23.12 H new ATOM 0 HZ1 LYS A 26 15.474 -9.438 -4.796 1.00 44.34 H new ATOM 0 HZ2 LYS A 26 14.514 -8.998 -3.466 1.00 44.34 H new ATOM 0 HZ3 LYS A 26 16.180 -8.671 -3.455 1.00 44.34 H new ATOM 423 N GLY A 27 14.520 -8.844 3.117 1.00 43.44 N ATOM 424 CA GLY A 27 13.972 -9.373 4.351 1.00 15.35 C ATOM 425 C GLY A 27 14.300 -8.505 5.550 1.00 32.24 C ATOM 426 O GLY A 27 13.440 -8.244 6.392 1.00 54.24 O ATOM 0 H GLY A 27 15.292 -8.188 3.238 1.00 43.44 H new ATOM 0 HA2 GLY A 27 12.890 -9.462 4.256 1.00 15.35 H new ATOM 0 HA3 GLY A 27 14.361 -10.378 4.516 1.00 15.35 H new ATOM 430 N LYS A 28 15.548 -8.058 5.631 1.00 24.21 N ATOM 431 CA LYS A 28 15.990 -7.215 6.736 1.00 71.32 C ATOM 432 C LYS A 28 15.351 -5.833 6.654 1.00 1.43 C ATOM 433 O LYS A 28 14.995 -5.242 7.675 1.00 72.35 O ATOM 434 CB LYS A 28 17.515 -7.086 6.728 1.00 52.54 C ATOM 435 CG LYS A 28 18.070 -6.361 7.941 1.00 1.24 C ATOM 436 CD LYS A 28 18.372 -7.325 9.077 1.00 52.34 C ATOM 437 CE LYS A 28 17.127 -7.627 9.897 1.00 0.30 C ATOM 438 NZ LYS A 28 17.466 -8.050 11.284 1.00 60.21 N ATOM 0 H LYS A 28 16.273 -8.266 4.944 1.00 24.21 H new ATOM 0 HA LYS A 28 15.677 -7.686 7.668 1.00 71.32 H new ATOM 0 HB2 LYS A 28 17.955 -8.082 6.677 1.00 52.54 H new ATOM 0 HB3 LYS A 28 17.822 -6.556 5.826 1.00 52.54 H new ATOM 0 HG2 LYS A 28 18.979 -5.828 7.663 1.00 1.24 H new ATOM 0 HG3 LYS A 28 17.353 -5.613 8.278 1.00 1.24 H new ATOM 0 HD2 LYS A 28 18.775 -8.253 8.671 1.00 52.34 H new ATOM 0 HD3 LYS A 28 19.140 -6.899 9.723 1.00 52.34 H new ATOM 0 HE2 LYS A 28 16.492 -6.742 9.932 1.00 0.30 H new ATOM 0 HE3 LYS A 28 16.552 -8.413 9.408 1.00 0.30 H new ATOM 0 HZ1 LYS A 28 16.591 -8.247 11.811 1.00 60.21 H new ATOM 0 HZ2 LYS A 28 18.051 -8.909 11.252 1.00 60.21 H new ATOM 0 HZ3 LYS A 28 17.993 -7.290 11.760 1.00 60.21 H new ATOM 452 N ILE A 29 15.208 -5.323 5.436 1.00 41.24 N ATOM 453 CA ILE A 29 14.610 -4.011 5.222 1.00 33.02 C ATOM 454 C ILE A 29 13.093 -4.112 5.098 1.00 22.21 C ATOM 455 O ILE A 29 12.361 -3.245 5.577 1.00 32.42 O ATOM 456 CB ILE A 29 15.173 -3.334 3.959 1.00 72.24 C ATOM 457 CG1 ILE A 29 16.699 -3.257 4.032 1.00 62.31 C ATOM 458 CG2 ILE A 29 14.575 -1.946 3.790 1.00 14.52 C ATOM 459 CD1 ILE A 29 17.331 -2.617 2.816 1.00 1.51 C ATOM 0 H ILE A 29 15.498 -5.799 4.582 1.00 41.24 H new ATOM 0 HA ILE A 29 14.862 -3.404 6.092 1.00 33.02 H new ATOM 0 HB ILE A 29 14.899 -3.934 3.091 1.00 72.24 H new ATOM 0 HG12 ILE A 29 16.984 -2.692 4.919 1.00 62.31 H new ATOM 0 HG13 ILE A 29 17.100 -4.263 4.153 1.00 62.31 H new ATOM 0 HG21 ILE A 29 14.983 -1.481 2.893 1.00 14.52 H new ATOM 0 HG22 ILE A 29 13.492 -2.025 3.697 1.00 14.52 H new ATOM 0 HG23 ILE A 29 14.821 -1.336 4.659 1.00 14.52 H new ATOM 0 HD11 ILE A 29 18.414 -2.596 2.937 1.00 1.51 H new ATOM 0 HD12 ILE A 29 17.076 -3.194 1.927 1.00 1.51 H new ATOM 0 HD13 ILE A 29 16.959 -1.598 2.706 1.00 1.51 H new ATOM 471 N LEU A 30 12.628 -5.177 4.454 1.00 53.42 N ATOM 472 CA LEU A 30 11.197 -5.393 4.268 1.00 61.30 C ATOM 473 C LEU A 30 10.467 -5.385 5.607 1.00 54.30 C ATOM 474 O LEU A 30 9.277 -5.075 5.674 1.00 32.44 O ATOM 475 CB LEU A 30 10.952 -6.721 3.549 1.00 54.24 C ATOM 476 CG LEU A 30 11.021 -6.680 2.022 1.00 42.33 C ATOM 477 CD1 LEU A 30 9.883 -5.844 1.458 1.00 52.42 C ATOM 478 CD2 LEU A 30 12.365 -6.132 1.564 1.00 61.24 C ATOM 0 H LEU A 30 13.220 -5.904 4.052 1.00 53.42 H new ATOM 0 HA LEU A 30 10.807 -4.578 3.658 1.00 61.30 H new ATOM 0 HB2 LEU A 30 11.684 -7.445 3.907 1.00 54.24 H new ATOM 0 HB3 LEU A 30 9.969 -7.092 3.839 1.00 54.24 H new ATOM 0 HG LEU A 30 10.918 -7.698 1.645 1.00 42.33 H new ATOM 0 HD11 LEU A 30 9.949 -5.827 0.370 1.00 52.42 H new ATOM 0 HD12 LEU A 30 8.929 -6.279 1.757 1.00 52.42 H new ATOM 0 HD13 LEU A 30 9.954 -4.826 1.842 1.00 52.42 H new ATOM 0 HD21 LEU A 30 12.397 -6.110 0.475 1.00 61.24 H new ATOM 0 HD22 LEU A 30 12.497 -5.122 1.952 1.00 61.24 H new ATOM 0 HD23 LEU A 30 13.165 -6.771 1.937 1.00 61.24 H new ATOM 490 N ASP A 31 11.187 -5.724 6.670 1.00 21.11 N ATOM 491 CA ASP A 31 10.609 -5.752 8.009 1.00 74.45 C ATOM 492 C ASP A 31 10.419 -4.338 8.549 1.00 64.33 C ATOM 493 O ASP A 31 9.389 -4.023 9.143 1.00 34.53 O ATOM 494 CB ASP A 31 11.499 -6.558 8.955 1.00 22.53 C ATOM 495 CG ASP A 31 10.710 -7.229 10.062 1.00 33.22 C ATOM 496 OD1 ASP A 31 10.182 -8.336 9.827 1.00 53.10 O ATOM 497 OD2 ASP A 31 10.619 -6.647 11.163 1.00 0.15 O ATOM 0 H ASP A 31 12.173 -5.984 6.631 1.00 21.11 H new ATOM 0 HA ASP A 31 9.632 -6.231 7.946 1.00 74.45 H new ATOM 0 HB2 ASP A 31 12.037 -7.316 8.385 1.00 22.53 H new ATOM 0 HB3 ASP A 31 12.248 -5.899 9.395 1.00 22.53 H new ATOM 502 N TRP A 32 11.421 -3.492 8.339 1.00 52.34 N ATOM 503 CA TRP A 32 11.365 -2.111 8.806 1.00 72.13 C ATOM 504 C TRP A 32 10.137 -1.398 8.251 1.00 34.10 C ATOM 505 O TRP A 32 9.482 -0.629 8.956 1.00 73.00 O ATOM 506 CB TRP A 32 12.633 -1.361 8.397 1.00 45.13 C ATOM 507 CG TRP A 32 13.877 -1.906 9.032 1.00 72.12 C ATOM 508 CD1 TRP A 32 13.966 -2.570 10.222 1.00 12.31 C ATOM 509 CD2 TRP A 32 15.208 -1.832 8.511 1.00 63.43 C ATOM 510 NE1 TRP A 32 15.273 -2.913 10.472 1.00 15.14 N ATOM 511 CE2 TRP A 32 16.054 -2.473 9.437 1.00 2.23 C ATOM 512 CE3 TRP A 32 15.768 -1.290 7.351 1.00 50.20 C ATOM 513 CZ2 TRP A 32 17.428 -2.583 9.238 1.00 11.34 C ATOM 514 CZ3 TRP A 32 17.131 -1.399 7.155 1.00 25.42 C ATOM 515 CH2 TRP A 32 17.949 -2.042 8.094 1.00 30.33 C ATOM 0 H TRP A 32 12.281 -3.737 7.849 1.00 52.34 H new ATOM 0 HA TRP A 32 11.294 -2.124 9.894 1.00 72.13 H new ATOM 0 HB2 TRP A 32 12.738 -1.404 7.313 1.00 45.13 H new ATOM 0 HB3 TRP A 32 12.527 -0.310 8.665 1.00 45.13 H new ATOM 0 HD1 TRP A 32 13.132 -2.793 10.871 1.00 12.31 H new ATOM 0 HE1 TRP A 32 15.607 -3.414 11.295 1.00 15.14 H new ATOM 0 HE3 TRP A 32 15.146 -0.794 6.620 1.00 50.20 H new ATOM 0 HZ2 TRP A 32 18.060 -3.078 9.961 1.00 11.34 H new ATOM 0 HZ3 TRP A 32 17.574 -0.982 6.263 1.00 25.42 H new ATOM 0 HH2 TRP A 32 19.011 -2.112 7.911 1.00 30.33 H new ATOM 526 N LEU A 33 9.829 -1.658 6.985 1.00 13.41 N ATOM 527 CA LEU A 33 8.678 -1.040 6.336 1.00 75.13 C ATOM 528 C LEU A 33 7.414 -1.234 7.168 1.00 1.41 C ATOM 529 O LEU A 33 6.575 -0.339 7.258 1.00 40.53 O ATOM 530 CB LEU A 33 8.477 -1.631 4.939 1.00 23.10 C ATOM 531 CG LEU A 33 9.579 -1.334 3.920 1.00 35.45 C ATOM 532 CD1 LEU A 33 9.415 -2.209 2.687 1.00 31.44 C ATOM 533 CD2 LEU A 33 9.568 0.138 3.537 1.00 13.21 C ATOM 0 H LEU A 33 10.360 -2.292 6.388 1.00 13.41 H new ATOM 0 HA LEU A 33 8.873 0.029 6.248 1.00 75.13 H new ATOM 0 HB2 LEU A 33 8.380 -2.712 5.034 1.00 23.10 H new ATOM 0 HB3 LEU A 33 7.532 -1.260 4.542 1.00 23.10 H new ATOM 0 HG LEU A 33 10.542 -1.563 4.377 1.00 35.45 H new ATOM 0 HD11 LEU A 33 10.207 -1.984 1.973 1.00 31.44 H new ATOM 0 HD12 LEU A 33 9.473 -3.259 2.975 1.00 31.44 H new ATOM 0 HD13 LEU A 33 8.446 -2.012 2.228 1.00 31.44 H new ATOM 0 HD21 LEU A 33 10.358 0.331 2.812 1.00 13.21 H new ATOM 0 HD22 LEU A 33 8.603 0.393 3.099 1.00 13.21 H new ATOM 0 HD23 LEU A 33 9.735 0.746 4.426 1.00 13.21 H new ATOM 545 N ASN A 34 7.287 -2.408 7.777 1.00 20.11 N ATOM 546 CA ASN A 34 6.127 -2.719 8.604 1.00 14.41 C ATOM 547 C ASN A 34 6.336 -2.240 10.038 1.00 64.15 C ATOM 548 O ASN A 34 5.383 -1.885 10.730 1.00 61.20 O ATOM 549 CB ASN A 34 5.854 -4.224 8.592 1.00 73.10 C ATOM 550 CG ASN A 34 5.707 -4.774 7.186 1.00 0.32 C ATOM 551 OD1 ASN A 34 4.775 -4.420 6.464 1.00 70.33 O ATOM 552 ND2 ASN A 34 6.630 -5.644 6.792 1.00 13.31 N ATOM 0 H ASN A 34 7.973 -3.160 7.713 1.00 20.11 H new ATOM 0 HA ASN A 34 5.266 -2.197 8.187 1.00 14.41 H new ATOM 0 HB2 ASN A 34 6.668 -4.742 9.099 1.00 73.10 H new ATOM 0 HB3 ASN A 34 4.945 -4.430 9.157 1.00 73.10 H new ATOM 0 HD21 ASN A 34 6.584 -6.048 5.856 1.00 13.31 H new ATOM 0 HD22 ASN A 34 7.385 -5.908 7.425 1.00 13.31 H new ATOM 559 N ALA A 35 7.591 -2.233 10.475 1.00 2.14 N ATOM 560 CA ALA A 35 7.927 -1.796 11.825 1.00 51.43 C ATOM 561 C ALA A 35 8.500 -0.382 11.817 1.00 34.33 C ATOM 562 O ALA A 35 9.457 -0.086 12.531 1.00 35.04 O ATOM 563 CB ALA A 35 8.912 -2.763 12.463 1.00 24.13 C ATOM 0 H ALA A 35 8.392 -2.525 9.914 1.00 2.14 H new ATOM 0 HA ALA A 35 7.011 -1.786 12.416 1.00 51.43 H new ATOM 0 HB1 ALA A 35 9.154 -2.424 13.470 1.00 24.13 H new ATOM 0 HB2 ALA A 35 8.467 -3.757 12.511 1.00 24.13 H new ATOM 0 HB3 ALA A 35 9.823 -2.802 11.865 1.00 24.13 H new ATOM 569 N GLY A 36 7.907 0.487 11.004 1.00 44.20 N ATOM 570 CA GLY A 36 8.373 1.859 10.918 1.00 23.14 C ATOM 571 C GLY A 36 7.424 2.746 10.138 1.00 61.15 C ATOM 572 O GLY A 36 7.101 3.851 10.571 1.00 55.42 O ATOM 0 H GLY A 36 7.113 0.266 10.404 1.00 44.20 H new ATOM 0 HA2 GLY A 36 8.497 2.261 11.924 1.00 23.14 H new ATOM 0 HA3 GLY A 36 9.354 1.877 10.444 1.00 23.14 H new ATOM 576 N GLN A 37 6.979 2.261 8.983 1.00 53.42 N ATOM 577 CA GLN A 37 6.063 3.020 8.139 1.00 31.00 C ATOM 578 C GLN A 37 6.639 4.393 7.808 1.00 72.35 C ATOM 579 O GLN A 37 5.911 5.383 7.743 1.00 32.14 O ATOM 580 CB GLN A 37 4.708 3.176 8.832 1.00 62.21 C ATOM 581 CG GLN A 37 3.848 1.924 8.774 1.00 54.10 C ATOM 582 CD GLN A 37 3.560 1.479 7.354 1.00 61.23 C ATOM 583 OE1 GLN A 37 3.373 2.303 6.458 1.00 11.02 O ATOM 584 NE2 GLN A 37 3.524 0.169 7.140 1.00 73.24 N ATOM 0 H GLN A 37 7.237 1.347 8.611 1.00 53.42 H new ATOM 0 HA GLN A 37 5.926 2.470 7.208 1.00 31.00 H new ATOM 0 HB2 GLN A 37 4.872 3.446 9.875 1.00 62.21 H new ATOM 0 HB3 GLN A 37 4.166 4.001 8.370 1.00 62.21 H new ATOM 0 HG2 GLN A 37 4.350 1.118 9.308 1.00 54.10 H new ATOM 0 HG3 GLN A 37 2.906 2.110 9.290 1.00 54.10 H new ATOM 0 HE21 GLN A 37 3.685 -0.478 7.912 1.00 73.24 H new ATOM 0 HE22 GLN A 37 3.336 -0.190 6.204 1.00 73.24 H new ATOM 593 N ALA A 38 7.950 4.444 7.598 1.00 2.01 N ATOM 594 CA ALA A 38 8.623 5.695 7.272 1.00 63.03 C ATOM 595 C ALA A 38 9.845 5.448 6.393 1.00 11.00 C ATOM 596 O ALA A 38 10.338 4.323 6.301 1.00 14.20 O ATOM 597 CB ALA A 38 9.025 6.426 8.544 1.00 21.22 C ATOM 0 H ALA A 38 8.567 3.633 7.648 1.00 2.01 H new ATOM 0 HA ALA A 38 7.925 6.319 6.713 1.00 63.03 H new ATOM 0 HB1 ALA A 38 9.527 7.358 8.285 1.00 21.22 H new ATOM 0 HB2 ALA A 38 8.135 6.645 9.135 1.00 21.22 H new ATOM 0 HB3 ALA A 38 9.702 5.800 9.125 1.00 21.22 H new ATOM 603 N ILE A 39 10.328 6.505 5.749 1.00 1.01 N ATOM 604 CA ILE A 39 11.492 6.402 4.878 1.00 25.22 C ATOM 605 C ILE A 39 12.763 6.829 5.606 1.00 73.12 C ATOM 606 O ILE A 39 13.767 6.116 5.594 1.00 14.31 O ATOM 607 CB ILE A 39 11.326 7.262 3.611 1.00 20.25 C ATOM 608 CG1 ILE A 39 10.040 6.881 2.875 1.00 30.33 C ATOM 609 CG2 ILE A 39 12.533 7.100 2.699 1.00 12.12 C ATOM 610 CD1 ILE A 39 8.824 7.648 3.346 1.00 23.22 C ATOM 0 H ILE A 39 9.931 7.442 5.814 1.00 1.01 H new ATOM 0 HA ILE A 39 11.577 5.355 4.587 1.00 25.22 H new ATOM 0 HB ILE A 39 11.257 8.309 3.906 1.00 20.25 H new ATOM 0 HG12 ILE A 39 10.177 7.053 1.808 1.00 30.33 H new ATOM 0 HG13 ILE A 39 9.859 5.814 3.005 1.00 30.33 H new ATOM 0 HG21 ILE A 39 12.401 7.714 1.808 1.00 12.12 H new ATOM 0 HG22 ILE A 39 13.433 7.416 3.227 1.00 12.12 H new ATOM 0 HG23 ILE A 39 12.631 6.054 2.408 1.00 12.12 H new ATOM 0 HD11 ILE A 39 7.949 7.326 2.781 1.00 23.22 H new ATOM 0 HD12 ILE A 39 8.661 7.456 4.407 1.00 23.22 H new ATOM 0 HD13 ILE A 39 8.984 8.715 3.191 1.00 23.22 H new ATOM 622 N ASP A 40 12.711 7.995 6.240 1.00 51.24 N ATOM 623 CA ASP A 40 13.857 8.517 6.976 1.00 74.21 C ATOM 624 C ASP A 40 14.335 7.512 8.019 1.00 3.02 C ATOM 625 O ASP A 40 15.506 7.509 8.401 1.00 54.01 O ATOM 626 CB ASP A 40 13.496 9.840 7.652 1.00 14.24 C ATOM 627 CG ASP A 40 13.085 10.907 6.656 1.00 30.40 C ATOM 628 OD1 ASP A 40 13.845 11.144 5.694 1.00 40.23 O ATOM 629 OD2 ASP A 40 12.003 11.503 6.838 1.00 22.10 O ATOM 0 H ASP A 40 11.888 8.597 6.259 1.00 51.24 H new ATOM 0 HA ASP A 40 14.666 8.690 6.266 1.00 74.21 H new ATOM 0 HB2 ASP A 40 12.682 9.674 8.358 1.00 14.24 H new ATOM 0 HB3 ASP A 40 14.350 10.195 8.228 1.00 14.24 H new ATOM 634 N TRP A 41 13.423 6.662 8.476 1.00 0.24 N ATOM 635 CA TRP A 41 13.752 5.653 9.477 1.00 42.12 C ATOM 636 C TRP A 41 14.571 4.524 8.862 1.00 61.43 C ATOM 637 O TRP A 41 15.377 3.887 9.541 1.00 42.34 O ATOM 638 CB TRP A 41 12.475 5.091 10.103 1.00 1.05 C ATOM 639 CG TRP A 41 12.700 4.455 11.442 1.00 2.50 C ATOM 640 CD1 TRP A 41 12.569 5.051 12.664 1.00 24.43 C ATOM 641 CD2 TRP A 41 13.097 3.103 11.693 1.00 64.14 C ATOM 642 NE1 TRP A 41 12.861 4.149 13.660 1.00 45.44 N ATOM 643 CE2 TRP A 41 13.187 2.947 13.090 1.00 44.23 C ATOM 644 CE3 TRP A 41 13.384 2.008 10.873 1.00 33.21 C ATOM 645 CZ2 TRP A 41 13.553 1.741 13.682 1.00 53.21 C ATOM 646 CZ3 TRP A 41 13.746 0.812 11.462 1.00 24.34 C ATOM 647 CH2 TRP A 41 13.828 0.686 12.856 1.00 74.34 C ATOM 0 H TRP A 41 12.450 6.651 8.170 1.00 0.24 H new ATOM 0 HA TRP A 41 14.350 6.129 10.254 1.00 42.12 H new ATOM 0 HB2 TRP A 41 11.746 5.895 10.208 1.00 1.05 H new ATOM 0 HB3 TRP A 41 12.041 4.354 9.427 1.00 1.05 H new ATOM 0 HD1 TRP A 41 12.279 6.079 12.824 1.00 24.43 H new ATOM 0 HE1 TRP A 41 12.838 4.344 14.661 1.00 45.44 H new ATOM 0 HE3 TRP A 41 13.324 2.095 9.798 1.00 33.21 H new ATOM 0 HZ2 TRP A 41 13.617 1.642 14.756 1.00 53.21 H new ATOM 0 HZ3 TRP A 41 13.970 -0.041 10.838 1.00 24.34 H new ATOM 0 HH2 TRP A 41 14.114 -0.263 13.286 1.00 74.34 H new ATOM 658 N VAL A 42 14.360 4.279 7.572 1.00 13.33 N ATOM 659 CA VAL A 42 15.080 3.227 6.866 1.00 72.15 C ATOM 660 C VAL A 42 16.443 3.717 6.390 1.00 53.40 C ATOM 661 O VAL A 42 17.456 3.043 6.574 1.00 2.31 O ATOM 662 CB VAL A 42 14.279 2.715 5.653 1.00 10.43 C ATOM 663 CG1 VAL A 42 15.061 1.642 4.911 1.00 15.12 C ATOM 664 CG2 VAL A 42 12.922 2.189 6.096 1.00 61.34 C ATOM 0 H VAL A 42 13.696 4.795 6.995 1.00 13.33 H new ATOM 0 HA VAL A 42 15.218 2.409 7.573 1.00 72.15 H new ATOM 0 HB VAL A 42 14.115 3.548 4.969 1.00 10.43 H new ATOM 0 HG11 VAL A 42 14.480 1.293 4.058 1.00 15.12 H new ATOM 0 HG12 VAL A 42 16.006 2.057 4.561 1.00 15.12 H new ATOM 0 HG13 VAL A 42 15.259 0.806 5.582 1.00 15.12 H new ATOM 0 HG21 VAL A 42 12.369 1.831 5.227 1.00 61.34 H new ATOM 0 HG22 VAL A 42 13.062 1.369 6.800 1.00 61.34 H new ATOM 0 HG23 VAL A 42 12.361 2.990 6.578 1.00 61.34 H new ATOM 674 N VAL A 43 16.460 4.897 5.777 1.00 22.12 N ATOM 675 CA VAL A 43 17.699 5.480 5.276 1.00 22.30 C ATOM 676 C VAL A 43 18.733 5.614 6.389 1.00 53.24 C ATOM 677 O VAL A 43 19.917 5.349 6.185 1.00 63.40 O ATOM 678 CB VAL A 43 17.454 6.865 4.648 1.00 61.52 C ATOM 679 CG1 VAL A 43 18.749 7.434 4.089 1.00 40.21 C ATOM 680 CG2 VAL A 43 16.389 6.777 3.565 1.00 63.00 C ATOM 0 H VAL A 43 15.630 5.467 5.616 1.00 22.12 H new ATOM 0 HA VAL A 43 18.080 4.804 4.510 1.00 22.30 H new ATOM 0 HB VAL A 43 17.095 7.539 5.425 1.00 61.52 H new ATOM 0 HG11 VAL A 43 18.557 8.413 3.649 1.00 40.21 H new ATOM 0 HG12 VAL A 43 19.479 7.534 4.892 1.00 40.21 H new ATOM 0 HG13 VAL A 43 19.141 6.763 3.324 1.00 40.21 H new ATOM 0 HG21 VAL A 43 16.228 7.764 3.132 1.00 63.00 H new ATOM 0 HG22 VAL A 43 16.718 6.088 2.787 1.00 63.00 H new ATOM 0 HG23 VAL A 43 15.457 6.415 4.000 1.00 63.00 H new ATOM 690 N SER A 44 18.276 6.028 7.566 1.00 11.03 N ATOM 691 CA SER A 44 19.162 6.201 8.712 1.00 55.23 C ATOM 692 C SER A 44 19.843 4.885 9.076 1.00 53.44 C ATOM 693 O SER A 44 20.897 4.873 9.711 1.00 11.04 O ATOM 694 CB SER A 44 18.378 6.732 9.914 1.00 52.25 C ATOM 695 OG SER A 44 19.174 6.723 11.086 1.00 51.52 O ATOM 0 H SER A 44 17.298 6.250 7.752 1.00 11.03 H new ATOM 0 HA SER A 44 19.930 6.925 8.440 1.00 55.23 H new ATOM 0 HB2 SER A 44 18.037 7.747 9.710 1.00 52.25 H new ATOM 0 HB3 SER A 44 17.488 6.122 10.070 1.00 52.25 H new ATOM 0 HG SER A 44 18.651 7.068 11.839 1.00 51.52 H new ATOM 701 N LYS A 45 19.232 3.778 8.668 1.00 63.05 N ATOM 702 CA LYS A 45 19.778 2.455 8.948 1.00 50.21 C ATOM 703 C LYS A 45 20.614 1.952 7.776 1.00 71.24 C ATOM 704 O LYS A 45 20.795 0.746 7.603 1.00 1.11 O ATOM 705 CB LYS A 45 18.648 1.467 9.244 1.00 73.23 C ATOM 706 CG LYS A 45 17.800 1.853 10.443 1.00 10.43 C ATOM 707 CD LYS A 45 18.439 1.403 11.746 1.00 20.21 C ATOM 708 CE LYS A 45 17.413 1.303 12.865 1.00 62.43 C ATOM 709 NZ LYS A 45 18.009 0.761 14.117 1.00 5.43 N ATOM 0 H LYS A 45 18.358 3.771 8.142 1.00 63.05 H new ATOM 0 HA LYS A 45 20.423 2.533 9.823 1.00 50.21 H new ATOM 0 HB2 LYS A 45 18.006 1.388 8.366 1.00 73.23 H new ATOM 0 HB3 LYS A 45 19.076 0.479 9.415 1.00 73.23 H new ATOM 0 HG2 LYS A 45 17.662 2.934 10.459 1.00 10.43 H new ATOM 0 HG3 LYS A 45 16.810 1.406 10.349 1.00 10.43 H new ATOM 0 HD2 LYS A 45 18.918 0.434 11.602 1.00 20.21 H new ATOM 0 HD3 LYS A 45 19.222 2.106 12.030 1.00 20.21 H new ATOM 0 HE2 LYS A 45 16.992 2.289 13.061 1.00 62.43 H new ATOM 0 HE3 LYS A 45 16.590 0.662 12.547 1.00 62.43 H new ATOM 0 HZ1 LYS A 45 17.278 0.708 14.855 1.00 5.43 H new ATOM 0 HZ2 LYS A 45 18.389 -0.190 13.937 1.00 5.43 H new ATOM 0 HZ3 LYS A 45 18.777 1.386 14.435 1.00 5.43 H new ATOM 723 N ILE A 46 21.122 2.882 6.974 1.00 15.22 N ATOM 724 CA ILE A 46 21.940 2.532 5.820 1.00 23.23 C ATOM 725 C ILE A 46 23.352 3.093 5.957 1.00 55.22 C ATOM 726 O ILE A 46 24.308 2.539 5.415 1.00 73.44 O ATOM 727 CB ILE A 46 21.318 3.050 4.510 1.00 2.23 C ATOM 728 CG1 ILE A 46 19.902 2.496 4.338 1.00 2.45 C ATOM 729 CG2 ILE A 46 22.190 2.669 3.323 1.00 74.21 C ATOM 730 CD1 ILE A 46 19.216 2.972 3.077 1.00 43.10 C ATOM 0 H ILE A 46 20.981 3.884 7.103 1.00 15.22 H new ATOM 0 HA ILE A 46 21.986 1.444 5.784 1.00 23.23 H new ATOM 0 HB ILE A 46 21.259 4.137 4.558 1.00 2.23 H new ATOM 0 HG12 ILE A 46 19.945 1.407 4.329 1.00 2.45 H new ATOM 0 HG13 ILE A 46 19.301 2.784 5.200 1.00 2.45 H new ATOM 0 HG21 ILE A 46 21.737 3.042 2.404 1.00 74.21 H new ATOM 0 HG22 ILE A 46 23.181 3.108 3.444 1.00 74.21 H new ATOM 0 HG23 ILE A 46 22.278 1.584 3.270 1.00 74.21 H new ATOM 0 HD11 ILE A 46 18.217 2.540 3.021 1.00 43.10 H new ATOM 0 HD12 ILE A 46 19.141 4.059 3.092 1.00 43.10 H new ATOM 0 HD13 ILE A 46 19.795 2.660 2.208 1.00 43.10 H new ATOM 742 N LYS A 47 23.475 4.197 6.687 1.00 63.44 N ATOM 743 CA LYS A 47 24.770 4.833 6.898 1.00 11.25 C ATOM 744 C LYS A 47 25.586 4.073 7.939 1.00 1.10 C ATOM 745 O LYS A 47 26.815 4.134 7.941 1.00 2.14 O ATOM 746 CB LYS A 47 24.581 6.285 7.344 1.00 34.12 C ATOM 747 CG LYS A 47 24.146 7.214 6.223 1.00 23.55 C ATOM 748 CD LYS A 47 22.632 7.310 6.135 1.00 45.53 C ATOM 749 CE LYS A 47 22.092 8.420 7.024 1.00 31.31 C ATOM 750 NZ LYS A 47 22.396 9.770 6.474 1.00 72.43 N ATOM 0 H LYS A 47 22.694 4.669 7.142 1.00 63.44 H new ATOM 0 HA LYS A 47 25.313 4.817 5.953 1.00 11.25 H new ATOM 0 HB2 LYS A 47 23.838 6.318 8.141 1.00 34.12 H new ATOM 0 HB3 LYS A 47 25.517 6.652 7.766 1.00 34.12 H new ATOM 0 HG2 LYS A 47 24.566 8.206 6.388 1.00 23.55 H new ATOM 0 HG3 LYS A 47 24.544 6.853 5.275 1.00 23.55 H new ATOM 0 HD2 LYS A 47 22.337 7.494 5.102 1.00 45.53 H new ATOM 0 HD3 LYS A 47 22.188 6.359 6.429 1.00 45.53 H new ATOM 0 HE2 LYS A 47 21.013 8.306 7.132 1.00 31.31 H new ATOM 0 HE3 LYS A 47 22.523 8.329 8.021 1.00 31.31 H new ATOM 0 HZ1 LYS A 47 21.784 10.477 6.930 1.00 72.43 H new ATOM 0 HZ2 LYS A 47 23.392 10.004 6.659 1.00 72.43 H new ATOM 0 HZ3 LYS A 47 22.224 9.774 5.448 1.00 72.43 H new ATOM 764 N GLN A 48 24.894 3.357 8.820 1.00 43.42 N ATOM 765 CA GLN A 48 25.556 2.585 9.864 1.00 4.24 C ATOM 766 C GLN A 48 25.916 1.190 9.365 1.00 70.22 C ATOM 767 O GLN A 48 26.852 0.564 9.863 1.00 33.34 O ATOM 768 CB GLN A 48 24.659 2.482 11.099 1.00 54.34 C ATOM 769 CG GLN A 48 23.287 1.896 10.806 1.00 52.31 C ATOM 770 CD GLN A 48 22.539 1.504 12.065 1.00 62.31 C ATOM 771 OE1 GLN A 48 22.664 2.154 13.103 1.00 22.32 O ATOM 772 NE2 GLN A 48 21.756 0.435 11.979 1.00 15.14 N ATOM 0 H GLN A 48 23.876 3.296 8.831 1.00 43.42 H new ATOM 0 HA GLN A 48 26.476 3.103 10.134 1.00 4.24 H new ATOM 0 HB2 GLN A 48 25.156 1.866 11.848 1.00 54.34 H new ATOM 0 HB3 GLN A 48 24.536 3.474 11.533 1.00 54.34 H new ATOM 0 HG2 GLN A 48 22.697 2.624 10.249 1.00 52.31 H new ATOM 0 HG3 GLN A 48 23.399 1.020 10.167 1.00 52.31 H new ATOM 0 HE21 GLN A 48 21.683 -0.074 11.098 1.00 15.14 H new ATOM 0 HE22 GLN A 48 21.228 0.123 12.794 1.00 15.14 H new ATOM 781 N ILE A 49 25.167 0.709 8.378 1.00 30.23 N ATOM 782 CA ILE A 49 25.408 -0.612 7.811 1.00 32.34 C ATOM 783 C ILE A 49 26.563 -0.581 6.817 1.00 62.33 C ATOM 784 O ILE A 49 27.646 -1.102 7.089 1.00 12.23 O ATOM 785 CB ILE A 49 24.153 -1.160 7.106 1.00 13.43 C ATOM 786 CG1 ILE A 49 22.966 -1.177 8.071 1.00 34.05 C ATOM 787 CG2 ILE A 49 24.418 -2.554 6.559 1.00 23.24 C ATOM 788 CD1 ILE A 49 23.206 -2.013 9.309 1.00 14.54 C ATOM 0 H ILE A 49 24.389 1.214 7.955 1.00 30.23 H new ATOM 0 HA ILE A 49 25.664 -1.270 8.642 1.00 32.34 H new ATOM 0 HB ILE A 49 23.909 -0.504 6.270 1.00 13.43 H new ATOM 0 HG12 ILE A 49 22.738 -0.154 8.372 1.00 34.05 H new ATOM 0 HG13 ILE A 49 22.089 -1.559 7.549 1.00 34.05 H new ATOM 0 HG21 ILE A 49 23.521 -2.927 6.064 1.00 23.24 H new ATOM 0 HG22 ILE A 49 25.238 -2.514 5.842 1.00 23.24 H new ATOM 0 HG23 ILE A 49 24.685 -3.222 7.378 1.00 23.24 H new ATOM 0 HD11 ILE A 49 22.323 -1.979 9.948 1.00 14.54 H new ATOM 0 HD12 ILE A 49 23.405 -3.045 9.019 1.00 14.54 H new ATOM 0 HD13 ILE A 49 24.063 -1.618 9.854 1.00 14.54 H new ATOM 800 N LEU A 50 26.327 0.034 5.663 1.00 31.41 N ATOM 801 CA LEU A 50 27.349 0.135 4.627 1.00 72.02 C ATOM 802 C LEU A 50 28.437 1.124 5.030 1.00 3.34 C ATOM 803 O LEU A 50 29.622 0.792 5.036 1.00 33.41 O ATOM 804 CB LEU A 50 26.718 0.566 3.301 1.00 21.25 C ATOM 805 CG LEU A 50 25.678 -0.387 2.712 1.00 70.51 C ATOM 806 CD1 LEU A 50 24.952 0.268 1.547 1.00 2.34 C ATOM 807 CD2 LEU A 50 26.335 -1.687 2.269 1.00 4.45 C ATOM 0 H LEU A 50 25.437 0.470 5.421 1.00 31.41 H new ATOM 0 HA LEU A 50 27.805 -0.848 4.504 1.00 72.02 H new ATOM 0 HB2 LEU A 50 26.249 1.540 3.444 1.00 21.25 H new ATOM 0 HB3 LEU A 50 27.515 0.700 2.569 1.00 21.25 H new ATOM 0 HG LEU A 50 24.946 -0.618 3.486 1.00 70.51 H new ATOM 0 HD11 LEU A 50 24.216 -0.426 1.141 1.00 2.34 H new ATOM 0 HD12 LEU A 50 24.448 1.170 1.893 1.00 2.34 H new ATOM 0 HD13 LEU A 50 25.671 0.529 0.771 1.00 2.34 H new ATOM 0 HD21 LEU A 50 25.579 -2.353 1.852 1.00 4.45 H new ATOM 0 HD22 LEU A 50 27.089 -1.474 1.511 1.00 4.45 H new ATOM 0 HD23 LEU A 50 26.808 -2.166 3.126 1.00 4.45 H new ATOM 819 N GLY A 51 28.027 2.343 5.370 1.00 75.41 N ATOM 820 CA GLY A 51 28.979 3.361 5.773 1.00 53.15 C ATOM 821 C GLY A 51 28.958 4.569 4.857 1.00 73.23 C ATOM 822 O GLY A 51 29.910 5.348 4.825 1.00 44.31 O ATOM 0 H GLY A 51 27.052 2.643 5.373 1.00 75.41 H new ATOM 0 HA2 GLY A 51 28.758 3.678 6.792 1.00 53.15 H new ATOM 0 HA3 GLY A 51 29.982 2.933 5.782 1.00 53.15 H new ATOM 826 N ILE A 52 27.870 4.724 4.109 1.00 22.41 N ATOM 827 CA ILE A 52 27.730 5.845 3.188 1.00 22.42 C ATOM 828 C ILE A 52 27.574 7.160 3.943 1.00 14.23 C ATOM 829 O ILE A 52 26.931 7.214 4.992 1.00 3.43 O ATOM 830 CB ILE A 52 26.522 5.656 2.252 1.00 41.33 C ATOM 831 CG1 ILE A 52 26.532 6.718 1.150 1.00 4.33 C ATOM 832 CG2 ILE A 52 25.224 5.718 3.043 1.00 50.43 C ATOM 833 CD1 ILE A 52 26.026 6.212 -0.182 1.00 52.10 C ATOM 0 H ILE A 52 27.073 4.087 4.123 1.00 22.41 H new ATOM 0 HA ILE A 52 28.641 5.879 2.590 1.00 22.42 H new ATOM 0 HB ILE A 52 26.593 4.674 1.785 1.00 41.33 H new ATOM 0 HG12 ILE A 52 25.919 7.563 1.465 1.00 4.33 H new ATOM 0 HG13 ILE A 52 27.549 7.091 1.025 1.00 4.33 H new ATOM 0 HG21 ILE A 52 24.379 5.583 2.367 1.00 50.43 H new ATOM 0 HG22 ILE A 52 25.218 4.928 3.794 1.00 50.43 H new ATOM 0 HG23 ILE A 52 25.144 6.687 3.535 1.00 50.43 H new ATOM 0 HD11 ILE A 52 26.062 7.018 -0.915 1.00 52.10 H new ATOM 0 HD12 ILE A 52 26.653 5.387 -0.520 1.00 52.10 H new ATOM 0 HD13 ILE A 52 24.998 5.866 -0.073 1.00 52.10 H new ATOM 845 N LYS A 53 28.164 8.220 3.402 1.00 53.50 N ATOM 846 CA LYS A 53 28.088 9.538 4.022 1.00 42.24 C ATOM 847 C LYS A 53 27.048 10.409 3.324 1.00 61.33 C ATOM 848 O LYS A 53 26.716 11.496 3.797 1.00 60.11 O ATOM 849 CB LYS A 53 29.455 10.224 3.977 1.00 4.35 C ATOM 850 CG LYS A 53 30.486 9.585 4.892 1.00 43.41 C ATOM 851 CD LYS A 53 31.772 10.394 4.934 1.00 40.13 C ATOM 852 CE LYS A 53 32.729 9.865 5.991 1.00 62.03 C ATOM 853 NZ LYS A 53 33.031 8.420 5.792 1.00 0.34 N ATOM 0 H LYS A 53 28.701 8.192 2.535 1.00 53.50 H new ATOM 0 HA LYS A 53 27.787 9.406 5.061 1.00 42.24 H new ATOM 0 HB2 LYS A 53 29.828 10.205 2.953 1.00 4.35 H new ATOM 0 HB3 LYS A 53 29.336 11.272 4.253 1.00 4.35 H new ATOM 0 HG2 LYS A 53 30.077 9.498 5.898 1.00 43.41 H new ATOM 0 HG3 LYS A 53 30.702 8.574 4.548 1.00 43.41 H new ATOM 0 HD2 LYS A 53 32.254 10.363 3.957 1.00 40.13 H new ATOM 0 HD3 LYS A 53 31.539 11.438 5.142 1.00 40.13 H new ATOM 0 HE2 LYS A 53 33.656 10.437 5.961 1.00 62.03 H new ATOM 0 HE3 LYS A 53 32.295 10.013 6.980 1.00 62.03 H new ATOM 0 HZ1 LYS A 53 33.775 8.126 6.457 1.00 0.34 H new ATOM 0 HZ2 LYS A 53 32.172 7.859 5.963 1.00 0.34 H new ATOM 0 HZ3 LYS A 53 33.357 8.265 4.817 1.00 0.34 H new TER 867 LYS A 53