USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 358 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 Single : A 1 SER N :NH3+ -118:sc= 0.1 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0093 USER MOD Single : A 2 SER OG : rot 180:sc= -0.0117 USER MOD Single : A 6 LYS NZ :NH3+ -163:sc= -0.0278 (180deg=-0.387) USER MOD Single : A 12 LYS NZ :NH3+ -160:sc= -0.113 (180deg=-0.517) USER MOD Single : A 13 LYS NZ :NH3+ -174:sc= 1.8 (180deg=1.7) USER MOD Single : A 20 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0109) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ -169:sc= 1.17 (180deg=0.844) USER MOD Single : A 46 SER OG : rot 75:sc= 0.076 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -16.430 14.140 11.737 1.00 2.13 N ATOM 2 CA SER A 1 -17.153 14.130 13.020 1.00 32.13 C ATOM 3 C SER A 1 -16.164 14.157 14.180 1.00 45.22 C ATOM 4 O SER A 1 -14.965 13.933 13.995 1.00 60.23 O ATOM 5 CB SER A 1 -18.043 12.890 13.092 1.00 72.34 C ATOM 6 OG SER A 1 -17.315 11.719 12.757 1.00 64.33 O ATOM 0 H1 SER A 1 -16.679 14.998 11.205 1.00 2.13 H new ATOM 0 H2 SER A 1 -15.406 14.129 11.916 1.00 2.13 H new ATOM 0 H3 SER A 1 -16.694 13.300 11.183 1.00 2.13 H new ATOM 0 HA SER A 1 -17.781 15.018 13.091 1.00 32.13 H new ATOM 0 HB2 SER A 1 -18.454 12.791 14.097 1.00 72.34 H new ATOM 0 HB3 SER A 1 -18.887 13.004 12.412 1.00 72.34 H new ATOM 0 HG SER A 1 -17.906 10.939 12.812 1.00 64.33 H new ATOM 14 N SER A 2 -16.663 14.436 15.373 1.00 51.33 N ATOM 15 CA SER A 2 -15.818 14.503 16.552 1.00 0.41 C ATOM 16 C SER A 2 -15.608 13.110 17.138 1.00 43.11 C ATOM 17 O SER A 2 -16.440 12.610 17.894 1.00 1.24 O ATOM 18 CB SER A 2 -16.447 15.429 17.592 1.00 21.21 C ATOM 19 OG SER A 2 -16.822 16.667 17.006 1.00 33.31 O ATOM 0 H SER A 2 -17.651 14.620 15.550 1.00 51.33 H new ATOM 0 HA SER A 2 -14.846 14.904 16.265 1.00 0.41 H new ATOM 0 HB2 SER A 2 -17.322 14.949 18.030 1.00 21.21 H new ATOM 0 HB3 SER A 2 -15.740 15.605 18.403 1.00 21.21 H new ATOM 0 HG SER A 2 -17.224 17.244 17.689 1.00 33.31 H new ATOM 25 N LEU A 3 -14.508 12.476 16.754 1.00 41.54 N ATOM 26 CA LEU A 3 -14.179 11.143 17.246 1.00 14.11 C ATOM 27 C LEU A 3 -13.509 11.222 18.613 1.00 14.52 C ATOM 28 O LEU A 3 -13.509 10.256 19.379 1.00 50.05 O ATOM 29 CB LEU A 3 -13.259 10.427 16.254 1.00 74.02 C ATOM 30 CG LEU A 3 -13.836 10.237 14.850 1.00 43.34 C ATOM 31 CD1 LEU A 3 -12.820 9.553 13.949 1.00 52.41 C ATOM 32 CD2 LEU A 3 -15.126 9.431 14.906 1.00 40.21 C ATOM 0 H LEU A 3 -13.826 12.864 16.102 1.00 41.54 H new ATOM 0 HA LEU A 3 -15.105 10.577 17.347 1.00 14.11 H new ATOM 0 HB2 LEU A 3 -12.329 10.990 16.174 1.00 74.02 H new ATOM 0 HB3 LEU A 3 -13.005 9.448 16.660 1.00 74.02 H new ATOM 0 HG LEU A 3 -14.063 11.219 14.434 1.00 43.34 H new ATOM 0 HD11 LEU A 3 -13.245 9.425 12.953 1.00 52.41 H new ATOM 0 HD12 LEU A 3 -11.921 10.166 13.884 1.00 52.41 H new ATOM 0 HD13 LEU A 3 -12.565 8.578 14.363 1.00 52.41 H new ATOM 0 HD21 LEU A 3 -15.521 9.306 13.898 1.00 40.21 H new ATOM 0 HD22 LEU A 3 -14.925 8.452 15.340 1.00 40.21 H new ATOM 0 HD23 LEU A 3 -15.857 9.957 15.520 1.00 40.21 H new ATOM 44 N LEU A 4 -12.951 12.385 18.909 1.00 21.42 N ATOM 45 CA LEU A 4 -12.228 12.613 20.150 1.00 1.42 C ATOM 46 C LEU A 4 -11.934 14.104 20.262 1.00 54.54 C ATOM 47 O LEU A 4 -12.196 14.847 19.311 1.00 44.10 O ATOM 48 CB LEU A 4 -10.920 11.810 20.141 1.00 54.33 C ATOM 49 CG LEU A 4 -10.234 11.639 21.497 1.00 64.31 C ATOM 50 CD1 LEU A 4 -11.081 10.777 22.421 1.00 62.44 C ATOM 51 CD2 LEU A 4 -8.853 11.033 21.316 1.00 34.24 C ATOM 0 H LEU A 4 -12.987 13.199 18.295 1.00 21.42 H new ATOM 0 HA LEU A 4 -12.823 12.289 21.004 1.00 1.42 H new ATOM 0 HB2 LEU A 4 -11.126 10.821 19.732 1.00 54.33 H new ATOM 0 HB3 LEU A 4 -10.221 12.297 19.461 1.00 54.33 H new ATOM 0 HG LEU A 4 -10.123 12.622 21.956 1.00 64.31 H new ATOM 0 HD11 LEU A 4 -10.576 10.667 23.381 1.00 62.44 H new ATOM 0 HD12 LEU A 4 -12.051 11.251 22.574 1.00 62.44 H new ATOM 0 HD13 LEU A 4 -11.224 9.794 21.972 1.00 62.44 H new ATOM 0 HD21 LEU A 4 -8.376 10.917 22.289 1.00 34.24 H new ATOM 0 HD22 LEU A 4 -8.943 10.058 20.838 1.00 34.24 H new ATOM 0 HD23 LEU A 4 -8.247 11.689 20.691 1.00 34.24 H new ATOM 63 N GLU A 5 -11.421 14.546 21.411 1.00 12.34 N ATOM 64 CA GLU A 5 -10.987 15.933 21.565 1.00 35.43 C ATOM 65 C GLU A 5 -10.025 16.285 20.444 1.00 2.14 C ATOM 66 O GLU A 5 -10.221 17.269 19.726 1.00 24.14 O ATOM 67 CB GLU A 5 -10.309 16.169 22.920 1.00 22.02 C ATOM 68 CG GLU A 5 -11.199 15.881 24.120 1.00 1.34 C ATOM 69 CD GLU A 5 -11.125 14.441 24.576 1.00 65.15 C ATOM 70 OE1 GLU A 5 -11.671 13.560 23.889 1.00 2.43 O ATOM 71 OE2 GLU A 5 -10.525 14.181 25.642 1.00 35.33 O ATOM 0 H GLU A 5 -11.297 13.968 22.242 1.00 12.34 H new ATOM 0 HA GLU A 5 -11.869 16.571 21.520 1.00 35.43 H new ATOM 0 HB2 GLU A 5 -9.419 15.542 22.983 1.00 22.02 H new ATOM 0 HB3 GLU A 5 -9.974 17.205 22.971 1.00 22.02 H new ATOM 0 HG2 GLU A 5 -10.911 16.533 24.944 1.00 1.34 H new ATOM 0 HG3 GLU A 5 -12.231 16.124 23.867 1.00 1.34 H new ATOM 78 N LYS A 6 -8.993 15.465 20.286 1.00 41.03 N ATOM 79 CA LYS A 6 -8.124 15.571 19.134 1.00 13.42 C ATOM 80 C LYS A 6 -8.853 15.022 17.919 1.00 63.21 C ATOM 81 O LYS A 6 -8.989 13.810 17.743 1.00 25.10 O ATOM 82 CB LYS A 6 -6.801 14.840 19.365 1.00 64.12 C ATOM 83 CG LYS A 6 -5.828 14.969 18.203 1.00 35.44 C ATOM 84 CD LYS A 6 -4.389 14.845 18.668 1.00 60.20 C ATOM 85 CE LYS A 6 -4.012 15.997 19.588 1.00 12.33 C ATOM 86 NZ LYS A 6 -4.158 17.315 18.911 1.00 75.53 N ATOM 0 H LYS A 6 -8.743 14.724 20.941 1.00 41.03 H new ATOM 0 HA LYS A 6 -7.877 16.619 18.964 1.00 13.42 H new ATOM 0 HB2 LYS A 6 -6.331 15.231 20.268 1.00 64.12 H new ATOM 0 HB3 LYS A 6 -7.004 13.784 19.543 1.00 64.12 H new ATOM 0 HG2 LYS A 6 -6.040 14.198 17.462 1.00 35.44 H new ATOM 0 HG3 LYS A 6 -5.971 15.931 17.712 1.00 35.44 H new ATOM 0 HD2 LYS A 6 -4.252 13.898 19.190 1.00 60.20 H new ATOM 0 HD3 LYS A 6 -3.724 14.832 17.805 1.00 60.20 H new ATOM 0 HE2 LYS A 6 -4.642 15.973 20.477 1.00 12.33 H new ATOM 0 HE3 LYS A 6 -2.982 15.873 19.923 1.00 12.33 H new ATOM 0 HZ1 LYS A 6 -3.634 18.039 19.443 1.00 75.53 H new ATOM 0 HZ2 LYS A 6 -3.778 17.253 17.945 1.00 75.53 H new ATOM 0 HZ3 LYS A 6 -5.164 17.575 18.872 1.00 75.53 H new ATOM 100 N GLY A 7 -9.342 15.936 17.107 1.00 64.01 N ATOM 101 CA GLY A 7 -10.195 15.585 16.001 1.00 22.22 C ATOM 102 C GLY A 7 -11.246 16.648 15.782 1.00 63.32 C ATOM 103 O GLY A 7 -11.418 17.144 14.669 1.00 43.34 O ATOM 0 H GLY A 7 -9.159 16.935 17.197 1.00 64.01 H new ATOM 0 HA2 GLY A 7 -9.597 15.465 15.097 1.00 22.22 H new ATOM 0 HA3 GLY A 7 -10.675 14.626 16.195 1.00 22.22 H new ATOM 107 N LEU A 8 -11.932 17.023 16.858 1.00 73.54 N ATOM 108 CA LEU A 8 -12.895 18.116 16.793 1.00 13.15 C ATOM 109 C LEU A 8 -12.151 19.443 16.751 1.00 22.43 C ATOM 110 O LEU A 8 -12.638 20.430 16.201 1.00 4.43 O ATOM 111 CB LEU A 8 -13.887 18.061 17.972 1.00 52.33 C ATOM 112 CG LEU A 8 -13.286 18.061 19.387 1.00 14.42 C ATOM 113 CD1 LEU A 8 -12.933 19.471 19.842 1.00 12.13 C ATOM 114 CD2 LEU A 8 -14.251 17.418 20.369 1.00 62.23 C ATOM 0 H LEU A 8 -11.840 16.590 17.777 1.00 73.54 H new ATOM 0 HA LEU A 8 -13.485 18.015 15.882 1.00 13.15 H new ATOM 0 HB2 LEU A 8 -14.560 18.914 17.889 1.00 52.33 H new ATOM 0 HB3 LEU A 8 -14.495 17.163 17.862 1.00 52.33 H new ATOM 0 HG LEU A 8 -12.365 17.478 19.359 1.00 14.42 H new ATOM 0 HD11 LEU A 8 -12.511 19.434 20.846 1.00 12.13 H new ATOM 0 HD12 LEU A 8 -12.203 19.902 19.157 1.00 12.13 H new ATOM 0 HD13 LEU A 8 -13.832 20.087 19.849 1.00 12.13 H new ATOM 0 HD21 LEU A 8 -13.813 17.425 21.367 1.00 62.23 H new ATOM 0 HD22 LEU A 8 -15.186 17.978 20.380 1.00 62.23 H new ATOM 0 HD23 LEU A 8 -14.447 16.390 20.066 1.00 62.23 H new ATOM 126 N ASP A 9 -10.950 19.443 17.318 1.00 53.23 N ATOM 127 CA ASP A 9 -10.081 20.610 17.289 1.00 12.24 C ATOM 128 C ASP A 9 -9.429 20.732 15.919 1.00 24.42 C ATOM 129 O ASP A 9 -9.074 21.826 15.479 1.00 21.23 O ATOM 130 CB ASP A 9 -9.003 20.508 18.380 1.00 11.02 C ATOM 131 CG ASP A 9 -7.945 19.458 18.077 1.00 73.23 C ATOM 132 OD1 ASP A 9 -8.309 18.342 17.655 1.00 43.32 O ATOM 133 OD2 ASP A 9 -6.741 19.754 18.250 1.00 35.31 O ATOM 0 H ASP A 9 -10.555 18.640 17.807 1.00 53.23 H new ATOM 0 HA ASP A 9 -10.682 21.499 17.481 1.00 12.24 H new ATOM 0 HB2 ASP A 9 -8.520 21.478 18.497 1.00 11.02 H new ATOM 0 HB3 ASP A 9 -9.479 20.272 19.332 1.00 11.02 H new ATOM 138 N GLY A 10 -9.288 19.595 15.250 1.00 74.42 N ATOM 139 CA GLY A 10 -8.688 19.568 13.934 1.00 53.44 C ATOM 140 C GLY A 10 -9.663 19.980 12.852 1.00 51.13 C ATOM 141 O GLY A 10 -9.267 20.559 11.845 1.00 34.13 O ATOM 0 H GLY A 10 -9.582 18.684 15.601 1.00 74.42 H new ATOM 0 HA2 GLY A 10 -7.825 20.234 13.916 1.00 53.44 H new ATOM 0 HA3 GLY A 10 -8.319 18.564 13.725 1.00 53.44 H new ATOM 145 N ALA A 11 -10.939 19.693 13.068 1.00 12.53 N ATOM 146 CA ALA A 11 -11.982 20.028 12.102 1.00 22.32 C ATOM 147 C ALA A 11 -12.011 21.525 11.808 1.00 54.03 C ATOM 148 O ALA A 11 -12.095 21.944 10.655 1.00 33.24 O ATOM 149 CB ALA A 11 -13.340 19.562 12.607 1.00 64.54 C ATOM 0 H ALA A 11 -11.281 19.226 13.908 1.00 12.53 H new ATOM 0 HA ALA A 11 -11.753 19.510 11.171 1.00 22.32 H new ATOM 0 HB1 ALA A 11 -14.107 19.819 11.877 1.00 64.54 H new ATOM 0 HB2 ALA A 11 -13.323 18.482 12.752 1.00 64.54 H new ATOM 0 HB3 ALA A 11 -13.563 20.052 13.555 1.00 64.54 H new ATOM 155 N LYS A 12 -11.912 22.333 12.854 1.00 73.32 N ATOM 156 CA LYS A 12 -11.952 23.782 12.701 1.00 24.23 C ATOM 157 C LYS A 12 -10.566 24.331 12.377 1.00 5.33 C ATOM 158 O LYS A 12 -10.399 25.521 12.119 1.00 61.44 O ATOM 159 CB LYS A 12 -12.481 24.457 13.971 1.00 11.24 C ATOM 160 CG LYS A 12 -13.950 24.186 14.276 1.00 72.24 C ATOM 161 CD LYS A 12 -14.172 22.794 14.852 1.00 63.11 C ATOM 162 CE LYS A 12 -15.606 22.595 15.313 1.00 74.52 C ATOM 163 NZ LYS A 12 -16.013 23.618 16.310 1.00 72.31 N ATOM 0 H LYS A 12 -11.804 22.012 13.816 1.00 73.32 H new ATOM 0 HA LYS A 12 -12.628 24.004 11.875 1.00 24.23 H new ATOM 0 HB2 LYS A 12 -11.881 24.125 14.819 1.00 11.24 H new ATOM 0 HB3 LYS A 12 -12.336 25.534 13.880 1.00 11.24 H new ATOM 0 HG2 LYS A 12 -14.316 24.932 14.982 1.00 72.24 H new ATOM 0 HG3 LYS A 12 -14.535 24.297 13.363 1.00 72.24 H new ATOM 0 HD2 LYS A 12 -13.925 22.046 14.099 1.00 63.11 H new ATOM 0 HD3 LYS A 12 -13.495 22.636 15.692 1.00 63.11 H new ATOM 0 HE2 LYS A 12 -16.274 22.640 14.453 1.00 74.52 H new ATOM 0 HE3 LYS A 12 -15.713 21.601 15.748 1.00 74.52 H new ATOM 0 HZ1 LYS A 12 -16.836 23.274 16.844 1.00 72.31 H new ATOM 0 HZ2 LYS A 12 -15.225 23.797 16.965 1.00 72.31 H new ATOM 0 HZ3 LYS A 12 -16.263 24.501 15.820 1.00 72.31 H new ATOM 177 N LYS A 13 -9.575 23.454 12.391 1.00 72.53 N ATOM 178 CA LYS A 13 -8.194 23.855 12.172 1.00 71.11 C ATOM 179 C LYS A 13 -7.756 23.537 10.743 1.00 33.54 C ATOM 180 O LYS A 13 -7.036 24.313 10.113 1.00 1.22 O ATOM 181 CB LYS A 13 -7.301 23.155 13.202 1.00 22.13 C ATOM 182 CG LYS A 13 -5.820 23.478 13.095 1.00 72.42 C ATOM 183 CD LYS A 13 -5.067 22.402 12.329 1.00 11.22 C ATOM 184 CE LYS A 13 -3.568 22.562 12.492 1.00 22.45 C ATOM 185 NZ LYS A 13 -2.818 21.469 11.829 1.00 14.33 N ATOM 0 H LYS A 13 -9.702 22.455 12.553 1.00 72.53 H new ATOM 0 HA LYS A 13 -8.102 24.933 12.301 1.00 71.11 H new ATOM 0 HB2 LYS A 13 -7.645 23.424 14.201 1.00 22.13 H new ATOM 0 HB3 LYS A 13 -7.431 22.078 13.100 1.00 22.13 H new ATOM 0 HG2 LYS A 13 -5.692 24.438 12.596 1.00 72.42 H new ATOM 0 HG3 LYS A 13 -5.396 23.579 14.094 1.00 72.42 H new ATOM 0 HD2 LYS A 13 -5.371 21.418 12.685 1.00 11.22 H new ATOM 0 HD3 LYS A 13 -5.328 22.454 11.272 1.00 11.22 H new ATOM 0 HE2 LYS A 13 -3.258 23.520 12.074 1.00 22.45 H new ATOM 0 HE3 LYS A 13 -3.319 22.581 13.553 1.00 22.45 H new ATOM 0 HZ1 LYS A 13 -1.806 21.559 12.049 1.00 14.33 H new ATOM 0 HZ2 LYS A 13 -3.166 20.551 12.172 1.00 14.33 H new ATOM 0 HZ3 LYS A 13 -2.955 21.529 10.800 1.00 14.33 H new ATOM 199 N ALA A 14 -8.219 22.404 10.231 1.00 31.43 N ATOM 200 CA ALA A 14 -7.881 21.964 8.884 1.00 71.41 C ATOM 201 C ALA A 14 -8.432 22.926 7.837 1.00 52.03 C ATOM 202 O ALA A 14 -7.830 23.114 6.782 1.00 52.33 O ATOM 203 CB ALA A 14 -8.403 20.554 8.644 1.00 33.11 C ATOM 0 H ALA A 14 -8.836 21.767 10.735 1.00 31.43 H new ATOM 0 HA ALA A 14 -6.795 21.956 8.791 1.00 71.41 H new ATOM 0 HB1 ALA A 14 -8.144 20.237 7.634 1.00 33.11 H new ATOM 0 HB2 ALA A 14 -7.953 19.872 9.365 1.00 33.11 H new ATOM 0 HB3 ALA A 14 -9.487 20.542 8.761 1.00 33.11 H new ATOM 209 N VAL A 15 -9.565 23.546 8.143 1.00 44.55 N ATOM 210 CA VAL A 15 -10.166 24.526 7.244 1.00 21.41 C ATOM 211 C VAL A 15 -9.299 25.788 7.171 1.00 14.15 C ATOM 212 O VAL A 15 -9.326 26.525 6.185 1.00 50.21 O ATOM 213 CB VAL A 15 -11.606 24.884 7.685 1.00 55.41 C ATOM 214 CG1 VAL A 15 -11.613 25.539 9.058 1.00 52.45 C ATOM 215 CG2 VAL A 15 -12.285 25.775 6.657 1.00 71.14 C ATOM 0 H VAL A 15 -10.086 23.389 9.005 1.00 44.55 H new ATOM 0 HA VAL A 15 -10.221 24.080 6.251 1.00 21.41 H new ATOM 0 HB VAL A 15 -12.172 23.955 7.754 1.00 55.41 H new ATOM 0 HG11 VAL A 15 -12.638 25.779 9.341 1.00 52.45 H new ATOM 0 HG12 VAL A 15 -11.185 24.854 9.790 1.00 52.45 H new ATOM 0 HG13 VAL A 15 -11.021 26.454 9.028 1.00 52.45 H new ATOM 0 HG21 VAL A 15 -13.295 26.012 6.991 1.00 71.14 H new ATOM 0 HG22 VAL A 15 -11.715 26.697 6.542 1.00 71.14 H new ATOM 0 HG23 VAL A 15 -12.332 25.256 5.700 1.00 71.14 H new ATOM 225 N GLY A 16 -8.504 26.013 8.211 1.00 0.23 N ATOM 226 CA GLY A 16 -7.615 27.156 8.232 1.00 21.44 C ATOM 227 C GLY A 16 -6.309 26.865 7.524 1.00 43.52 C ATOM 228 O GLY A 16 -5.652 27.771 7.013 1.00 23.41 O ATOM 0 H GLY A 16 -8.460 25.422 9.041 1.00 0.23 H new ATOM 0 HA2 GLY A 16 -8.105 28.006 7.757 1.00 21.44 H new ATOM 0 HA3 GLY A 16 -7.413 27.441 9.265 1.00 21.44 H new ATOM 232 N GLY A 17 -5.952 25.589 7.461 1.00 3.31 N ATOM 233 CA GLY A 17 -4.699 25.190 6.846 1.00 30.42 C ATOM 234 C GLY A 17 -4.794 25.087 5.335 1.00 3.43 C ATOM 235 O GLY A 17 -3.939 24.477 4.691 1.00 5.53 O ATOM 0 H GLY A 17 -6.511 24.818 7.827 1.00 3.31 H new ATOM 0 HA2 GLY A 17 -3.925 25.911 7.109 1.00 30.42 H new ATOM 0 HA3 GLY A 17 -4.390 24.227 7.253 1.00 30.42 H new ATOM 239 N LEU A 18 -5.841 25.669 4.768 1.00 20.35 N ATOM 240 CA LEU A 18 -6.014 25.686 3.324 1.00 4.22 C ATOM 241 C LEU A 18 -5.231 26.836 2.707 1.00 50.32 C ATOM 242 O LEU A 18 -4.900 26.814 1.521 1.00 71.22 O ATOM 243 CB LEU A 18 -7.495 25.811 2.961 1.00 35.31 C ATOM 244 CG LEU A 18 -8.390 24.684 3.474 1.00 63.34 C ATOM 245 CD1 LEU A 18 -9.836 24.944 3.089 1.00 41.41 C ATOM 246 CD2 LEU A 18 -7.926 23.342 2.928 1.00 13.34 C ATOM 0 H LEU A 18 -6.584 26.136 5.287 1.00 20.35 H new ATOM 0 HA LEU A 18 -5.633 24.746 2.925 1.00 4.22 H new ATOM 0 HB2 LEU A 18 -7.870 26.757 3.352 1.00 35.31 H new ATOM 0 HB3 LEU A 18 -7.583 25.858 1.876 1.00 35.31 H new ATOM 0 HG LEU A 18 -8.320 24.653 4.561 1.00 63.34 H new ATOM 0 HD11 LEU A 18 -10.463 24.133 3.461 1.00 41.41 H new ATOM 0 HD12 LEU A 18 -10.165 25.887 3.526 1.00 41.41 H new ATOM 0 HD13 LEU A 18 -9.919 24.999 2.004 1.00 41.41 H new ATOM 0 HD21 LEU A 18 -8.576 22.552 3.304 1.00 13.34 H new ATOM 0 HD22 LEU A 18 -7.968 23.358 1.839 1.00 13.34 H new ATOM 0 HD23 LEU A 18 -6.902 23.153 3.249 1.00 13.34 H new ATOM 258 N GLY A 19 -4.933 27.840 3.522 1.00 25.12 N ATOM 259 CA GLY A 19 -4.191 28.987 3.042 1.00 52.13 C ATOM 260 C GLY A 19 -4.499 30.236 3.837 1.00 25.11 C ATOM 261 O GLY A 19 -5.053 31.199 3.306 1.00 24.41 O ATOM 0 H GLY A 19 -5.193 27.879 4.508 1.00 25.12 H new ATOM 0 HA2 GLY A 19 -3.123 28.777 3.097 1.00 52.13 H new ATOM 0 HA3 GLY A 19 -4.428 29.158 1.992 1.00 52.13 H new ATOM 265 N LYS A 20 -4.153 30.221 5.116 1.00 3.23 N ATOM 266 CA LYS A 20 -4.412 31.352 5.995 1.00 32.15 C ATOM 267 C LYS A 20 -3.167 31.692 6.801 1.00 31.43 C ATOM 268 O LYS A 20 -2.578 30.821 7.447 1.00 13.01 O ATOM 269 CB LYS A 20 -5.580 31.048 6.942 1.00 5.12 C ATOM 270 CG LYS A 20 -6.910 30.838 6.232 1.00 15.13 C ATOM 271 CD LYS A 20 -7.346 32.087 5.480 1.00 42.54 C ATOM 272 CE LYS A 20 -8.576 31.827 4.623 1.00 11.21 C ATOM 273 NZ LYS A 20 -9.770 31.477 5.437 1.00 53.31 N ATOM 0 H LYS A 20 -3.690 29.434 5.570 1.00 3.23 H new ATOM 0 HA LYS A 20 -4.680 32.208 5.376 1.00 32.15 H new ATOM 0 HB2 LYS A 20 -5.343 30.155 7.521 1.00 5.12 H new ATOM 0 HB3 LYS A 20 -5.683 31.869 7.651 1.00 5.12 H new ATOM 0 HG2 LYS A 20 -6.824 30.004 5.535 1.00 15.13 H new ATOM 0 HG3 LYS A 20 -7.673 30.566 6.961 1.00 15.13 H new ATOM 0 HD2 LYS A 20 -7.560 32.884 6.192 1.00 42.54 H new ATOM 0 HD3 LYS A 20 -6.529 32.435 4.848 1.00 42.54 H new ATOM 0 HE2 LYS A 20 -8.793 32.713 4.026 1.00 11.21 H new ATOM 0 HE3 LYS A 20 -8.365 31.016 3.925 1.00 11.21 H new ATOM 0 HZ1 LYS A 20 -10.593 31.359 4.813 1.00 53.31 H new ATOM 0 HZ2 LYS A 20 -9.593 30.589 5.949 1.00 53.31 H new ATOM 0 HZ3 LYS A 20 -9.960 32.238 6.120 1.00 53.31 H new ATOM 287 N LEU A 21 -2.767 32.956 6.756 1.00 53.15 N ATOM 288 CA LEU A 21 -1.592 33.412 7.484 1.00 62.00 C ATOM 289 C LEU A 21 -1.825 33.284 8.983 1.00 51.55 C ATOM 290 O LEU A 21 -2.727 33.912 9.542 1.00 75.11 O ATOM 291 CB LEU A 21 -1.261 34.860 7.112 1.00 51.34 C ATOM 292 CG LEU A 21 -0.917 35.090 5.638 1.00 25.40 C ATOM 293 CD1 LEU A 21 -0.601 36.557 5.385 1.00 45.42 C ATOM 294 CD2 LEU A 21 0.253 34.211 5.219 1.00 45.15 C ATOM 0 H LEU A 21 -3.241 33.684 6.222 1.00 53.15 H new ATOM 0 HA LEU A 21 -0.743 32.786 7.208 1.00 62.00 H new ATOM 0 HB2 LEU A 21 -2.112 35.489 7.373 1.00 51.34 H new ATOM 0 HB3 LEU A 21 -0.420 35.192 7.721 1.00 51.34 H new ATOM 0 HG LEU A 21 -1.784 34.817 5.037 1.00 25.40 H new ATOM 0 HD11 LEU A 21 -0.359 36.701 4.332 1.00 45.42 H new ATOM 0 HD12 LEU A 21 -1.467 37.166 5.645 1.00 45.42 H new ATOM 0 HD13 LEU A 21 0.250 36.857 5.997 1.00 45.42 H new ATOM 0 HD21 LEU A 21 0.483 34.388 4.168 1.00 45.15 H new ATOM 0 HD22 LEU A 21 1.125 34.452 5.827 1.00 45.15 H new ATOM 0 HD23 LEU A 21 -0.010 33.163 5.361 1.00 45.15 H new ATOM 306 N GLY A 22 -1.009 32.460 9.622 1.00 51.51 N ATOM 307 CA GLY A 22 -1.214 32.133 11.017 1.00 70.41 C ATOM 308 C GLY A 22 -1.373 30.643 11.203 1.00 4.40 C ATOM 309 O GLY A 22 -0.857 30.062 12.159 1.00 40.23 O ATOM 0 H GLY A 22 -0.201 32.008 9.194 1.00 51.51 H new ATOM 0 HA2 GLY A 22 -0.369 32.489 11.606 1.00 70.41 H new ATOM 0 HA3 GLY A 22 -2.101 32.647 11.389 1.00 70.41 H new ATOM 313 N LYS A 23 -2.084 30.021 10.270 1.00 73.43 N ATOM 314 CA LYS A 23 -2.258 28.578 10.263 1.00 4.32 C ATOM 315 C LYS A 23 -1.234 27.943 9.333 1.00 73.42 C ATOM 316 O LYS A 23 -0.942 26.751 9.427 1.00 73.13 O ATOM 317 CB LYS A 23 -3.668 28.202 9.800 1.00 54.15 C ATOM 318 CG LYS A 23 -4.780 28.806 10.641 1.00 0.15 C ATOM 319 CD LYS A 23 -4.691 28.371 12.095 1.00 50.33 C ATOM 320 CE LYS A 23 -5.904 28.833 12.885 1.00 63.22 C ATOM 321 NZ LYS A 23 -5.802 28.488 14.327 1.00 72.54 N ATOM 0 H LYS A 23 -2.553 30.502 9.502 1.00 73.43 H new ATOM 0 HA LYS A 23 -2.114 28.209 11.279 1.00 4.32 H new ATOM 0 HB2 LYS A 23 -3.796 28.521 8.765 1.00 54.15 H new ATOM 0 HB3 LYS A 23 -3.766 27.116 9.814 1.00 54.15 H new ATOM 0 HG2 LYS A 23 -4.729 29.893 10.584 1.00 0.15 H new ATOM 0 HG3 LYS A 23 -5.746 28.510 10.232 1.00 0.15 H new ATOM 0 HD2 LYS A 23 -4.612 27.285 12.148 1.00 50.33 H new ATOM 0 HD3 LYS A 23 -3.785 28.779 12.544 1.00 50.33 H new ATOM 0 HE2 LYS A 23 -6.015 29.912 12.779 1.00 63.22 H new ATOM 0 HE3 LYS A 23 -6.802 28.378 12.467 1.00 63.22 H new ATOM 0 HZ1 LYS A 23 -6.651 28.823 14.825 1.00 72.54 H new ATOM 0 HZ2 LYS A 23 -5.723 27.456 14.432 1.00 72.54 H new ATOM 0 HZ3 LYS A 23 -4.960 28.943 14.734 1.00 72.54 H new ATOM 335 N ASP A 24 -0.701 28.765 8.439 1.00 51.22 N ATOM 336 CA ASP A 24 0.295 28.336 7.459 1.00 3.44 C ATOM 337 C ASP A 24 1.491 27.668 8.137 1.00 12.55 C ATOM 338 O ASP A 24 1.889 26.560 7.772 1.00 55.40 O ATOM 339 CB ASP A 24 0.763 29.548 6.647 1.00 73.55 C ATOM 340 CG ASP A 24 1.777 29.198 5.575 1.00 74.32 C ATOM 341 OD1 ASP A 24 2.988 29.165 5.880 1.00 34.23 O ATOM 342 OD2 ASP A 24 1.368 28.988 4.416 1.00 33.45 O ATOM 0 H ASP A 24 -0.947 29.753 8.371 1.00 51.22 H new ATOM 0 HA ASP A 24 -0.166 27.602 6.797 1.00 3.44 H new ATOM 0 HB2 ASP A 24 -0.102 30.019 6.179 1.00 73.55 H new ATOM 0 HB3 ASP A 24 1.199 30.283 7.323 1.00 73.55 H new ATOM 347 N ALA A 25 2.045 28.343 9.140 1.00 45.21 N ATOM 348 CA ALA A 25 3.201 27.832 9.870 1.00 13.21 C ATOM 349 C ALA A 25 2.838 26.598 10.687 1.00 40.33 C ATOM 350 O ALA A 25 3.699 25.780 11.011 1.00 10.04 O ATOM 351 CB ALA A 25 3.773 28.912 10.773 1.00 21.33 C ATOM 0 H ALA A 25 1.710 29.249 9.467 1.00 45.21 H new ATOM 0 HA ALA A 25 3.957 27.542 9.141 1.00 13.21 H new ATOM 0 HB1 ALA A 25 4.635 28.517 11.312 1.00 21.33 H new ATOM 0 HB2 ALA A 25 4.082 29.765 10.169 1.00 21.33 H new ATOM 0 HB3 ALA A 25 3.013 29.229 11.487 1.00 21.33 H new ATOM 357 N VAL A 26 1.559 26.467 11.005 1.00 32.54 N ATOM 358 CA VAL A 26 1.073 25.337 11.784 1.00 45.53 C ATOM 359 C VAL A 26 1.093 24.072 10.932 1.00 61.02 C ATOM 360 O VAL A 26 1.658 23.055 11.329 1.00 20.12 O ATOM 361 CB VAL A 26 -0.358 25.586 12.305 1.00 20.04 C ATOM 362 CG1 VAL A 26 -0.773 24.504 13.288 1.00 52.42 C ATOM 363 CG2 VAL A 26 -0.460 26.959 12.944 1.00 61.42 C ATOM 0 H VAL A 26 0.835 27.133 10.734 1.00 32.54 H new ATOM 0 HA VAL A 26 1.733 25.214 12.643 1.00 45.53 H new ATOM 0 HB VAL A 26 -1.041 25.550 11.456 1.00 20.04 H new ATOM 0 HG11 VAL A 26 -1.785 24.702 13.641 1.00 52.42 H new ATOM 0 HG12 VAL A 26 -0.744 23.533 12.794 1.00 52.42 H new ATOM 0 HG13 VAL A 26 -0.088 24.500 14.136 1.00 52.42 H new ATOM 0 HG21 VAL A 26 -1.476 27.117 13.306 1.00 61.42 H new ATOM 0 HG22 VAL A 26 0.237 27.024 13.780 1.00 61.42 H new ATOM 0 HG23 VAL A 26 -0.214 27.723 12.206 1.00 61.42 H new ATOM 373 N GLU A 27 0.499 24.156 9.748 1.00 52.23 N ATOM 374 CA GLU A 27 0.518 23.050 8.800 1.00 45.02 C ATOM 375 C GLU A 27 1.950 22.725 8.398 1.00 13.52 C ATOM 376 O GLU A 27 2.290 21.573 8.146 1.00 12.04 O ATOM 377 CB GLU A 27 -0.299 23.400 7.555 1.00 44.13 C ATOM 378 CG GLU A 27 -1.795 23.472 7.804 1.00 23.12 C ATOM 379 CD GLU A 27 -2.403 22.115 8.099 1.00 4.13 C ATOM 380 OE1 GLU A 27 -2.638 21.345 7.147 1.00 64.13 O ATOM 381 OE2 GLU A 27 -2.652 21.815 9.281 1.00 71.24 O ATOM 0 H GLU A 27 -0.003 24.981 9.421 1.00 52.23 H new ATOM 0 HA GLU A 27 0.075 22.178 9.281 1.00 45.02 H new ATOM 0 HB2 GLU A 27 0.042 24.360 7.166 1.00 44.13 H new ATOM 0 HB3 GLU A 27 -0.104 22.656 6.783 1.00 44.13 H new ATOM 0 HG2 GLU A 27 -1.988 24.142 8.641 1.00 23.12 H new ATOM 0 HG3 GLU A 27 -2.285 23.903 6.931 1.00 23.12 H new ATOM 388 N ASP A 28 2.781 23.756 8.352 1.00 23.14 N ATOM 389 CA ASP A 28 4.180 23.607 7.971 1.00 41.45 C ATOM 390 C ASP A 28 4.945 22.765 8.996 1.00 31.43 C ATOM 391 O ASP A 28 5.689 21.855 8.628 1.00 34.34 O ATOM 392 CB ASP A 28 4.827 24.986 7.822 1.00 25.21 C ATOM 393 CG ASP A 28 6.264 24.914 7.351 1.00 23.41 C ATOM 394 OD1 ASP A 28 6.495 24.877 6.123 1.00 3.00 O ATOM 395 OD2 ASP A 28 7.169 24.910 8.205 1.00 1.23 O ATOM 0 H ASP A 28 2.508 24.713 8.576 1.00 23.14 H new ATOM 0 HA ASP A 28 4.223 23.087 7.014 1.00 41.45 H new ATOM 0 HB2 ASP A 28 4.247 25.579 7.115 1.00 25.21 H new ATOM 0 HB3 ASP A 28 4.789 25.505 8.780 1.00 25.21 H new ATOM 400 N LEU A 29 4.745 23.045 10.281 1.00 1.02 N ATOM 401 CA LEU A 29 5.444 22.302 11.328 1.00 12.43 C ATOM 402 C LEU A 29 4.870 20.889 11.453 1.00 12.23 C ATOM 403 O LEU A 29 5.586 19.941 11.775 1.00 12.21 O ATOM 404 CB LEU A 29 5.401 23.054 12.674 1.00 71.11 C ATOM 405 CG LEU A 29 4.033 23.177 13.358 1.00 21.24 C ATOM 406 CD1 LEU A 29 3.754 21.969 14.241 1.00 54.30 C ATOM 407 CD2 LEU A 29 3.964 24.454 14.178 1.00 4.23 C ATOM 0 H LEU A 29 4.114 23.771 10.620 1.00 1.02 H new ATOM 0 HA LEU A 29 6.493 22.216 11.045 1.00 12.43 H new ATOM 0 HB2 LEU A 29 6.081 22.554 13.364 1.00 71.11 H new ATOM 0 HB3 LEU A 29 5.791 24.059 12.514 1.00 71.11 H new ATOM 0 HG LEU A 29 3.269 23.215 12.581 1.00 21.24 H new ATOM 0 HD11 LEU A 29 2.778 22.082 14.714 1.00 54.30 H new ATOM 0 HD12 LEU A 29 3.760 21.065 13.633 1.00 54.30 H new ATOM 0 HD13 LEU A 29 4.523 21.895 15.010 1.00 54.30 H new ATOM 0 HD21 LEU A 29 2.988 24.527 14.657 1.00 4.23 H new ATOM 0 HD22 LEU A 29 4.742 24.439 14.941 1.00 4.23 H new ATOM 0 HD23 LEU A 29 4.113 25.314 13.525 1.00 4.23 H new ATOM 419 N GLU A 30 3.585 20.742 11.159 1.00 50.33 N ATOM 420 CA GLU A 30 2.946 19.433 11.176 1.00 62.13 C ATOM 421 C GLU A 30 3.167 18.709 9.852 1.00 33.44 C ATOM 422 O GLU A 30 2.617 17.635 9.615 1.00 53.15 O ATOM 423 CB GLU A 30 1.459 19.568 11.488 1.00 25.34 C ATOM 424 CG GLU A 30 1.190 19.906 12.945 1.00 15.24 C ATOM 425 CD GLU A 30 -0.269 20.177 13.227 1.00 14.13 C ATOM 426 OE1 GLU A 30 -1.042 19.216 13.408 1.00 44.04 O ATOM 427 OE2 GLU A 30 -0.651 21.364 13.277 1.00 53.33 O ATOM 0 H GLU A 30 2.965 21.512 10.906 1.00 50.33 H new ATOM 0 HA GLU A 30 3.403 18.835 11.964 1.00 62.13 H new ATOM 0 HB2 GLU A 30 1.029 20.344 10.855 1.00 25.34 H new ATOM 0 HB3 GLU A 30 0.954 18.635 11.237 1.00 25.34 H new ATOM 0 HG2 GLU A 30 1.529 19.082 13.572 1.00 15.24 H new ATOM 0 HG3 GLU A 30 1.777 20.781 13.224 1.00 15.24 H new ATOM 434 N SER A 31 3.977 19.308 8.993 1.00 33.40 N ATOM 435 CA SER A 31 4.408 18.657 7.771 1.00 53.52 C ATOM 436 C SER A 31 5.714 17.915 8.038 1.00 73.23 C ATOM 437 O SER A 31 5.912 16.793 7.577 1.00 33.13 O ATOM 438 CB SER A 31 4.587 19.681 6.647 1.00 21.42 C ATOM 439 OG SER A 31 4.929 19.053 5.424 1.00 23.32 O ATOM 0 H SER A 31 4.349 20.249 9.123 1.00 33.40 H new ATOM 0 HA SER A 31 3.647 17.946 7.451 1.00 53.52 H new ATOM 0 HB2 SER A 31 3.665 20.249 6.521 1.00 21.42 H new ATOM 0 HB3 SER A 31 5.365 20.393 6.922 1.00 21.42 H new ATOM 0 HG SER A 31 5.035 19.732 4.726 1.00 23.32 H new ATOM 445 N VAL A 32 6.598 18.541 8.808 1.00 74.33 N ATOM 446 CA VAL A 32 7.858 17.911 9.177 1.00 32.24 C ATOM 447 C VAL A 32 7.639 16.923 10.323 1.00 31.24 C ATOM 448 O VAL A 32 8.343 15.922 10.439 1.00 33.33 O ATOM 449 CB VAL A 32 8.938 18.956 9.555 1.00 64.03 C ATOM 450 CG1 VAL A 32 8.523 19.778 10.765 1.00 23.12 C ATOM 451 CG2 VAL A 32 10.282 18.287 9.794 1.00 2.34 C ATOM 0 H VAL A 32 6.465 19.479 9.186 1.00 74.33 H new ATOM 0 HA VAL A 32 8.225 17.369 8.306 1.00 32.24 H new ATOM 0 HB VAL A 32 9.040 19.639 8.711 1.00 64.03 H new ATOM 0 HG11 VAL A 32 9.305 20.500 11.000 1.00 23.12 H new ATOM 0 HG12 VAL A 32 7.596 20.307 10.545 1.00 23.12 H new ATOM 0 HG13 VAL A 32 8.370 19.118 11.619 1.00 23.12 H new ATOM 0 HG21 VAL A 32 11.023 19.042 10.058 1.00 2.34 H new ATOM 0 HG22 VAL A 32 10.191 17.568 10.608 1.00 2.34 H new ATOM 0 HG23 VAL A 32 10.598 17.770 8.888 1.00 2.34 H new ATOM 461 N GLY A 33 6.631 17.190 11.146 1.00 72.12 N ATOM 462 CA GLY A 33 6.286 16.281 12.224 1.00 62.20 C ATOM 463 C GLY A 33 5.304 15.218 11.773 1.00 55.41 C ATOM 464 O GLY A 33 4.880 14.370 12.559 1.00 74.44 O ATOM 0 H GLY A 33 6.045 18.022 11.086 1.00 72.12 H new ATOM 0 HA2 GLY A 33 7.191 15.804 12.600 1.00 62.20 H new ATOM 0 HA3 GLY A 33 5.856 16.845 13.051 1.00 62.20 H new ATOM 468 N LYS A 34 4.958 15.263 10.495 1.00 71.32 N ATOM 469 CA LYS A 34 3.998 14.333 9.913 1.00 13.14 C ATOM 470 C LYS A 34 4.533 12.907 9.978 1.00 51.13 C ATOM 471 O LYS A 34 3.846 11.991 10.435 1.00 72.42 O ATOM 472 CB LYS A 34 3.727 14.732 8.463 1.00 3.31 C ATOM 473 CG LYS A 34 2.564 14.007 7.805 1.00 51.42 C ATOM 474 CD LYS A 34 2.382 14.488 6.377 1.00 64.20 C ATOM 475 CE LYS A 34 1.155 13.879 5.722 1.00 63.24 C ATOM 476 NZ LYS A 34 1.018 14.305 4.305 1.00 14.22 N ATOM 0 H LYS A 34 5.333 15.942 9.833 1.00 71.32 H new ATOM 0 HA LYS A 34 3.068 14.374 10.480 1.00 13.14 H new ATOM 0 HB2 LYS A 34 3.535 15.804 8.427 1.00 3.31 H new ATOM 0 HB3 LYS A 34 4.628 14.550 7.877 1.00 3.31 H new ATOM 0 HG2 LYS A 34 2.745 12.932 7.813 1.00 51.42 H new ATOM 0 HG3 LYS A 34 1.650 14.181 8.373 1.00 51.42 H new ATOM 0 HD2 LYS A 34 2.295 15.575 6.369 1.00 64.20 H new ATOM 0 HD3 LYS A 34 3.267 14.235 5.794 1.00 64.20 H new ATOM 0 HE2 LYS A 34 1.219 12.792 5.770 1.00 63.24 H new ATOM 0 HE3 LYS A 34 0.264 14.171 6.277 1.00 63.24 H new ATOM 0 HZ1 LYS A 34 0.169 13.869 3.892 1.00 14.22 H new ATOM 0 HZ2 LYS A 34 0.932 15.340 4.261 1.00 14.22 H new ATOM 0 HZ3 LYS A 34 1.857 14.004 3.769 1.00 14.22 H new ATOM 490 N GLY A 35 5.779 12.734 9.541 1.00 53.22 N ATOM 491 CA GLY A 35 6.408 11.428 9.551 1.00 40.24 C ATOM 492 C GLY A 35 6.639 10.906 10.953 1.00 43.01 C ATOM 493 O GLY A 35 6.689 9.697 11.165 1.00 71.22 O ATOM 0 H GLY A 35 6.367 13.484 9.177 1.00 53.22 H new ATOM 0 HA2 GLY A 35 5.783 10.723 9.003 1.00 40.24 H new ATOM 0 HA3 GLY A 35 7.362 11.484 9.026 1.00 40.24 H new ATOM 497 N ALA A 36 6.766 11.820 11.911 1.00 23.15 N ATOM 498 CA ALA A 36 6.971 11.453 13.308 1.00 44.42 C ATOM 499 C ALA A 36 5.740 10.747 13.863 1.00 20.12 C ATOM 500 O ALA A 36 5.827 9.617 14.344 1.00 42.23 O ATOM 501 CB ALA A 36 7.295 12.686 14.142 1.00 10.33 C ATOM 0 H ALA A 36 6.730 12.825 11.743 1.00 23.15 H new ATOM 0 HA ALA A 36 7.816 10.767 13.361 1.00 44.42 H new ATOM 0 HB1 ALA A 36 7.445 12.393 15.181 1.00 10.33 H new ATOM 0 HB2 ALA A 36 8.203 13.154 13.762 1.00 10.33 H new ATOM 0 HB3 ALA A 36 6.469 13.394 14.080 1.00 10.33 H new ATOM 507 N VAL A 37 4.589 11.409 13.767 1.00 60.41 N ATOM 508 CA VAL A 37 3.327 10.842 14.232 1.00 11.40 C ATOM 509 C VAL A 37 3.031 9.540 13.489 1.00 61.32 C ATOM 510 O VAL A 37 2.489 8.586 14.056 1.00 71.32 O ATOM 511 CB VAL A 37 2.156 11.833 14.033 1.00 11.45 C ATOM 512 CG1 VAL A 37 0.855 11.249 14.564 1.00 53.43 C ATOM 513 CG2 VAL A 37 2.461 13.166 14.707 1.00 45.50 C ATOM 0 H VAL A 37 4.505 12.344 13.369 1.00 60.41 H new ATOM 0 HA VAL A 37 3.425 10.640 15.299 1.00 11.40 H new ATOM 0 HB VAL A 37 2.037 12.007 12.964 1.00 11.45 H new ATOM 0 HG11 VAL A 37 0.047 11.964 14.413 1.00 53.43 H new ATOM 0 HG12 VAL A 37 0.627 10.326 14.032 1.00 53.43 H new ATOM 0 HG13 VAL A 37 0.958 11.038 15.628 1.00 53.43 H new ATOM 0 HG21 VAL A 37 1.626 13.850 14.556 1.00 45.50 H new ATOM 0 HG22 VAL A 37 2.612 13.008 15.775 1.00 45.50 H new ATOM 0 HG23 VAL A 37 3.364 13.595 14.273 1.00 45.50 H new ATOM 523 N HIS A 38 3.416 9.508 12.219 1.00 35.01 N ATOM 524 CA HIS A 38 3.265 8.316 11.394 1.00 34.45 C ATOM 525 C HIS A 38 4.159 7.185 11.912 1.00 34.10 C ATOM 526 O HIS A 38 3.717 6.045 12.041 1.00 53.02 O ATOM 527 CB HIS A 38 3.613 8.651 9.937 1.00 3.12 C ATOM 528 CG HIS A 38 3.469 7.506 8.978 1.00 71.12 C ATOM 529 ND1 HIS A 38 4.540 6.761 8.534 1.00 30.10 N ATOM 530 CD2 HIS A 38 2.378 6.995 8.360 1.00 62.32 C ATOM 531 CE1 HIS A 38 4.115 5.843 7.688 1.00 72.55 C ATOM 532 NE2 HIS A 38 2.810 5.966 7.561 1.00 11.10 N ATOM 0 H HIS A 38 3.838 10.301 11.735 1.00 35.01 H new ATOM 0 HA HIS A 38 2.230 7.979 11.445 1.00 34.45 H new ATOM 0 HB2 HIS A 38 2.974 9.469 9.604 1.00 3.12 H new ATOM 0 HB3 HIS A 38 4.640 9.013 9.897 1.00 3.12 H new ATOM 0 HD2 HIS A 38 1.359 7.334 8.474 1.00 62.32 H new ATOM 0 HE1 HIS A 38 4.733 5.114 7.185 1.00 72.55 H new ATOM 0 HE2 HIS A 38 2.216 5.390 6.965 1.00 11.10 H new ATOM 541 N ASP A 39 5.406 7.518 12.228 1.00 2.32 N ATOM 542 CA ASP A 39 6.397 6.535 12.672 1.00 4.05 C ATOM 543 C ASP A 39 5.993 5.892 13.994 1.00 53.44 C ATOM 544 O ASP A 39 6.147 4.684 14.175 1.00 74.23 O ATOM 545 CB ASP A 39 7.770 7.195 12.815 1.00 61.22 C ATOM 546 CG ASP A 39 8.839 6.230 13.272 1.00 70.10 C ATOM 547 OD1 ASP A 39 9.313 5.424 12.442 1.00 0.23 O ATOM 548 OD2 ASP A 39 9.222 6.277 14.459 1.00 34.51 O ATOM 0 H ASP A 39 5.761 8.473 12.185 1.00 2.32 H new ATOM 0 HA ASP A 39 6.448 5.752 11.916 1.00 4.05 H new ATOM 0 HB2 ASP A 39 8.062 7.627 11.858 1.00 61.22 H new ATOM 0 HB3 ASP A 39 7.700 8.017 13.527 1.00 61.22 H new ATOM 553 N VAL A 40 5.441 6.699 14.897 1.00 55.34 N ATOM 554 CA VAL A 40 5.022 6.221 16.216 1.00 44.13 C ATOM 555 C VAL A 40 3.707 5.426 16.112 1.00 0.22 C ATOM 556 O VAL A 40 2.920 5.348 17.052 1.00 20.15 O ATOM 557 CB VAL A 40 4.875 7.405 17.209 1.00 63.44 C ATOM 558 CG1 VAL A 40 4.700 6.920 18.641 1.00 53.03 C ATOM 559 CG2 VAL A 40 6.085 8.318 17.129 1.00 12.04 C ATOM 0 H VAL A 40 5.272 7.693 14.740 1.00 55.34 H new ATOM 0 HA VAL A 40 5.794 5.553 16.599 1.00 44.13 H new ATOM 0 HB VAL A 40 3.980 7.958 16.923 1.00 63.44 H new ATOM 0 HG11 VAL A 40 4.600 7.778 19.306 1.00 53.03 H new ATOM 0 HG12 VAL A 40 3.805 6.302 18.709 1.00 53.03 H new ATOM 0 HG13 VAL A 40 5.570 6.332 18.935 1.00 53.03 H new ATOM 0 HG21 VAL A 40 5.966 9.143 17.832 1.00 12.04 H new ATOM 0 HG22 VAL A 40 6.983 7.754 17.380 1.00 12.04 H new ATOM 0 HG23 VAL A 40 6.176 8.713 16.117 1.00 12.04 H new ATOM 569 N LYS A 41 3.477 4.838 14.948 1.00 13.31 N ATOM 570 CA LYS A 41 2.370 3.924 14.747 1.00 4.21 C ATOM 571 C LYS A 41 2.760 2.907 13.682 1.00 73.42 C ATOM 572 O LYS A 41 2.510 1.713 13.826 1.00 30.02 O ATOM 573 CB LYS A 41 1.097 4.668 14.334 1.00 24.41 C ATOM 574 CG LYS A 41 -0.136 3.780 14.350 1.00 35.15 C ATOM 575 CD LYS A 41 -1.360 4.494 13.808 1.00 23.41 C ATOM 576 CE LYS A 41 -2.579 3.586 13.833 1.00 34.23 C ATOM 577 NZ LYS A 41 -2.402 2.378 12.981 1.00 33.15 N ATOM 0 H LYS A 41 4.053 4.983 14.119 1.00 13.31 H new ATOM 0 HA LYS A 41 2.157 3.416 15.687 1.00 4.21 H new ATOM 0 HB2 LYS A 41 0.940 5.511 15.006 1.00 24.41 H new ATOM 0 HB3 LYS A 41 1.230 5.079 13.333 1.00 24.41 H new ATOM 0 HG2 LYS A 41 0.054 2.886 13.757 1.00 35.15 H new ATOM 0 HG3 LYS A 41 -0.331 3.450 15.370 1.00 35.15 H new ATOM 0 HD2 LYS A 41 -1.556 5.387 14.401 1.00 23.41 H new ATOM 0 HD3 LYS A 41 -1.170 4.824 12.787 1.00 23.41 H new ATOM 0 HE2 LYS A 41 -2.779 3.278 14.859 1.00 34.23 H new ATOM 0 HE3 LYS A 41 -3.451 4.143 13.492 1.00 34.23 H new ATOM 0 HZ1 LYS A 41 -3.314 1.888 12.880 1.00 33.15 H new ATOM 0 HZ2 LYS A 41 -2.056 2.663 12.043 1.00 33.15 H new ATOM 0 HZ3 LYS A 41 -1.713 1.738 13.425 1.00 33.15 H new ATOM 591 N ASP A 42 3.410 3.404 12.629 1.00 25.22 N ATOM 592 CA ASP A 42 3.924 2.568 11.540 1.00 43.55 C ATOM 593 C ASP A 42 4.776 1.420 12.074 1.00 72.20 C ATOM 594 O ASP A 42 4.598 0.266 11.685 1.00 34.03 O ATOM 595 CB ASP A 42 4.745 3.428 10.570 1.00 3.44 C ATOM 596 CG ASP A 42 5.464 2.612 9.516 1.00 25.24 C ATOM 597 OD1 ASP A 42 4.809 2.166 8.548 1.00 61.31 O ATOM 598 OD2 ASP A 42 6.688 2.424 9.645 1.00 2.21 O ATOM 0 H ASP A 42 3.596 4.399 12.506 1.00 25.22 H new ATOM 0 HA ASP A 42 3.074 2.135 11.013 1.00 43.55 H new ATOM 0 HB2 ASP A 42 4.085 4.143 10.080 1.00 3.44 H new ATOM 0 HB3 ASP A 42 5.476 4.005 11.135 1.00 3.44 H new ATOM 603 N VAL A 43 5.686 1.736 12.981 1.00 71.14 N ATOM 604 CA VAL A 43 6.565 0.729 13.560 1.00 14.24 C ATOM 605 C VAL A 43 5.948 0.153 14.837 1.00 40.21 C ATOM 606 O VAL A 43 6.398 -0.863 15.364 1.00 12.14 O ATOM 607 CB VAL A 43 7.958 1.328 13.870 1.00 61.14 C ATOM 608 CG1 VAL A 43 8.948 0.247 14.277 1.00 44.45 C ATOM 609 CG2 VAL A 43 8.486 2.107 12.674 1.00 52.31 C ATOM 0 H VAL A 43 5.837 2.681 13.333 1.00 71.14 H new ATOM 0 HA VAL A 43 6.687 -0.073 12.832 1.00 14.24 H new ATOM 0 HB VAL A 43 7.844 2.013 14.710 1.00 61.14 H new ATOM 0 HG11 VAL A 43 9.916 0.701 14.488 1.00 44.45 H new ATOM 0 HG12 VAL A 43 8.584 -0.262 15.169 1.00 44.45 H new ATOM 0 HG13 VAL A 43 9.054 -0.473 13.466 1.00 44.45 H new ATOM 0 HG21 VAL A 43 9.466 2.520 12.913 1.00 52.31 H new ATOM 0 HG22 VAL A 43 8.572 1.441 11.815 1.00 52.31 H new ATOM 0 HG23 VAL A 43 7.799 2.919 12.436 1.00 52.31 H new ATOM 619 N LEU A 44 4.887 0.791 15.311 1.00 71.02 N ATOM 620 CA LEU A 44 4.265 0.407 16.573 1.00 15.12 C ATOM 621 C LEU A 44 3.296 -0.761 16.385 1.00 71.44 C ATOM 622 O LEU A 44 3.229 -1.658 17.225 1.00 20.20 O ATOM 623 CB LEU A 44 3.533 1.603 17.184 1.00 4.14 C ATOM 624 CG LEU A 44 2.896 1.357 18.555 1.00 12.54 C ATOM 625 CD1 LEU A 44 3.962 1.028 19.591 1.00 33.51 C ATOM 626 CD2 LEU A 44 2.086 2.570 18.990 1.00 24.32 C ATOM 0 H LEU A 44 4.438 1.577 14.841 1.00 71.02 H new ATOM 0 HA LEU A 44 5.055 0.083 17.251 1.00 15.12 H new ATOM 0 HB2 LEU A 44 4.237 2.430 17.273 1.00 4.14 H new ATOM 0 HB3 LEU A 44 2.753 1.921 16.492 1.00 4.14 H new ATOM 0 HG LEU A 44 2.224 0.503 18.473 1.00 12.54 H new ATOM 0 HD11 LEU A 44 3.489 0.857 20.558 1.00 33.51 H new ATOM 0 HD12 LEU A 44 4.501 0.131 19.286 1.00 33.51 H new ATOM 0 HD13 LEU A 44 4.661 1.861 19.671 1.00 33.51 H new ATOM 0 HD21 LEU A 44 1.640 2.379 19.966 1.00 24.32 H new ATOM 0 HD22 LEU A 44 2.739 3.440 19.054 1.00 24.32 H new ATOM 0 HD23 LEU A 44 1.298 2.761 18.262 1.00 24.32 H new ATOM 638 N ASP A 45 2.545 -0.740 15.283 1.00 40.54 N ATOM 639 CA ASP A 45 1.588 -1.806 14.989 1.00 71.41 C ATOM 640 C ASP A 45 2.316 -3.081 14.585 1.00 42.14 C ATOM 641 O ASP A 45 1.739 -4.168 14.591 1.00 35.34 O ATOM 642 CB ASP A 45 0.629 -1.401 13.859 1.00 52.11 C ATOM 643 CG ASP A 45 -0.249 -0.206 14.190 1.00 11.33 C ATOM 644 OD1 ASP A 45 -0.991 -0.261 15.192 1.00 64.03 O ATOM 645 OD2 ASP A 45 -0.226 0.779 13.420 1.00 72.35 O ATOM 0 H ASP A 45 2.581 0.000 14.582 1.00 40.54 H new ATOM 0 HA ASP A 45 1.011 -1.982 15.897 1.00 71.41 H new ATOM 0 HB2 ASP A 45 1.212 -1.174 12.966 1.00 52.11 H new ATOM 0 HB3 ASP A 45 -0.009 -2.251 13.616 1.00 52.11 H new ATOM 650 N SER A 46 3.583 -2.933 14.227 1.00 10.54 N ATOM 651 CA SER A 46 4.390 -4.051 13.782 1.00 73.50 C ATOM 652 C SER A 46 4.698 -4.996 14.940 1.00 53.31 C ATOM 653 O SER A 46 5.497 -4.682 15.821 1.00 32.14 O ATOM 654 CB SER A 46 5.685 -3.532 13.161 1.00 23.23 C ATOM 655 OG SER A 46 5.410 -2.556 12.169 1.00 22.43 O ATOM 0 H SER A 46 4.075 -2.039 14.238 1.00 10.54 H new ATOM 0 HA SER A 46 3.830 -4.610 13.033 1.00 73.50 H new ATOM 0 HB2 SER A 46 6.319 -3.101 13.936 1.00 23.23 H new ATOM 0 HB3 SER A 46 6.240 -4.360 12.720 1.00 23.23 H new ATOM 0 HG SER A 46 5.146 -1.717 12.600 1.00 22.43 H new ATOM 661 N VAL A 47 4.041 -6.142 14.939 1.00 23.14 N ATOM 662 CA VAL A 47 4.251 -7.154 15.961 1.00 62.42 C ATOM 663 C VAL A 47 3.911 -8.528 15.390 1.00 3.24 C ATOM 664 O VAL A 47 3.137 -8.630 14.439 1.00 71.14 O ATOM 665 CB VAL A 47 3.397 -6.860 17.221 1.00 60.23 C ATOM 666 CG1 VAL A 47 1.911 -6.958 16.913 1.00 23.02 C ATOM 667 CG2 VAL A 47 3.777 -7.777 18.377 1.00 4.45 C ATOM 0 H VAL A 47 3.350 -6.398 14.234 1.00 23.14 H new ATOM 0 HA VAL A 47 5.298 -7.138 16.263 1.00 62.42 H new ATOM 0 HB VAL A 47 3.609 -5.836 17.528 1.00 60.23 H new ATOM 0 HG11 VAL A 47 1.338 -6.747 17.816 1.00 23.02 H new ATOM 0 HG12 VAL A 47 1.651 -6.234 16.140 1.00 23.02 H new ATOM 0 HG13 VAL A 47 1.678 -7.963 16.562 1.00 23.02 H new ATOM 0 HG21 VAL A 47 3.159 -7.544 19.244 1.00 4.45 H new ATOM 0 HG22 VAL A 47 3.617 -8.815 18.086 1.00 4.45 H new ATOM 0 HG23 VAL A 47 4.827 -7.629 18.629 1.00 4.45 H new ATOM 677 N LEU A 48 4.493 -9.574 15.955 1.00 34.22 N ATOM 678 CA LEU A 48 4.268 -10.928 15.472 1.00 34.12 C ATOM 679 C LEU A 48 2.935 -11.457 15.986 1.00 72.21 C ATOM 680 O LEU A 48 2.836 -11.734 17.197 1.00 12.10 O ATOM 681 CB LEU A 48 5.403 -11.867 15.906 1.00 25.44 C ATOM 682 CG LEU A 48 6.767 -11.626 15.244 1.00 65.21 C ATOM 683 CD1 LEU A 48 7.430 -10.363 15.779 1.00 1.34 C ATOM 684 CD2 LEU A 48 7.677 -12.828 15.451 1.00 44.04 C ATOM 685 OXT LEU A 48 1.986 -11.578 15.184 1.00 0.00 O ATOM 0 H LEU A 48 5.127 -9.511 16.751 1.00 34.22 H new ATOM 0 HA LEU A 48 4.247 -10.896 14.383 1.00 34.12 H new ATOM 0 HB2 LEU A 48 5.525 -11.782 16.986 1.00 25.44 H new ATOM 0 HB3 LEU A 48 5.098 -12.893 15.700 1.00 25.44 H new ATOM 0 HG LEU A 48 6.599 -11.489 14.176 1.00 65.21 H new ATOM 0 HD11 LEU A 48 8.394 -10.222 15.289 1.00 1.34 H new ATOM 0 HD12 LEU A 48 6.791 -9.503 15.577 1.00 1.34 H new ATOM 0 HD13 LEU A 48 7.580 -10.458 16.854 1.00 1.34 H new ATOM 0 HD21 LEU A 48 8.640 -12.641 14.976 1.00 44.04 H new ATOM 0 HD22 LEU A 48 7.825 -12.993 16.518 1.00 44.04 H new ATOM 0 HD23 LEU A 48 7.219 -13.712 15.007 1.00 44.04 H new TER 697 LEU A 48