USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=11 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+ -119:sc= 0.135 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 167:sc= -0.0206 (180deg=-0.197) USER MOD Single : A 12 LYS NZ :NH3+ 142:sc= -1.11! (180deg=-4.4!) USER MOD Single : A 13 LYS NZ :NH3+ -116:sc= 1.23 (180deg=-0.331) USER MOD Single : A 20 LYS NZ :NH3+ -152:sc= 1.21 (180deg=0.097!) USER MOD Single : A 23 LYS NZ :NH3+ 157:sc= 1.25 (180deg=1.03) USER MOD Single : A 31 SER OG : rot 76:sc= 1.16 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -0.317 X(o=-0.32,f=-0.012) USER MOD Single : A 41 LYS NZ :NH3+ 165:sc= -0.0118 (180deg=-0.19) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -8.414 7.974 21.111 1.00 52.20 N ATOM 2 CA SER A 1 -8.847 9.386 21.104 1.00 55.14 C ATOM 3 C SER A 1 -9.059 9.890 22.531 1.00 33.02 C ATOM 4 O SER A 1 -8.741 9.182 23.492 1.00 70.52 O ATOM 5 CB SER A 1 -10.128 9.513 20.282 1.00 55.03 C ATOM 6 OG SER A 1 -9.944 8.977 18.981 1.00 31.52 O ATOM 0 H1 SER A 1 -7.475 7.897 20.671 1.00 52.20 H new ATOM 0 H2 SER A 1 -8.366 7.630 22.091 1.00 52.20 H new ATOM 0 H3 SER A 1 -9.096 7.399 20.576 1.00 52.20 H new ATOM 0 HA SER A 1 -8.071 10.002 20.650 1.00 55.14 H new ATOM 0 HB2 SER A 1 -10.942 8.990 20.784 1.00 55.03 H new ATOM 0 HB3 SER A 1 -10.418 10.561 20.211 1.00 55.03 H new ATOM 0 HG SER A 1 -10.776 9.066 18.470 1.00 31.52 H new ATOM 14 N SER A 2 -9.595 11.108 22.663 1.00 4.50 N ATOM 15 CA SER A 2 -9.766 11.752 23.964 1.00 13.22 C ATOM 16 C SER A 2 -8.416 11.895 24.669 1.00 4.12 C ATOM 17 O SER A 2 -8.287 11.620 25.862 1.00 3.31 O ATOM 18 CB SER A 2 -10.743 10.949 24.831 1.00 51.03 C ATOM 19 OG SER A 2 -11.991 10.784 24.172 1.00 24.25 O ATOM 0 H SER A 2 -9.919 11.669 21.876 1.00 4.50 H new ATOM 0 HA SER A 2 -10.180 12.748 23.808 1.00 13.22 H new ATOM 0 HB2 SER A 2 -10.315 9.972 25.058 1.00 51.03 H new ATOM 0 HB3 SER A 2 -10.895 11.459 25.782 1.00 51.03 H new ATOM 0 HG SER A 2 -12.597 10.268 24.743 1.00 24.25 H new ATOM 25 N LEU A 3 -7.414 12.337 23.915 1.00 21.44 N ATOM 26 CA LEU A 3 -6.053 12.465 24.432 1.00 22.31 C ATOM 27 C LEU A 3 -5.974 13.617 25.432 1.00 50.04 C ATOM 28 O LEU A 3 -5.628 13.422 26.600 1.00 5.11 O ATOM 29 CB LEU A 3 -5.078 12.692 23.263 1.00 63.44 C ATOM 30 CG LEU A 3 -3.589 12.419 23.546 1.00 5.21 C ATOM 31 CD1 LEU A 3 -2.811 12.336 22.241 1.00 2.40 C ATOM 32 CD2 LEU A 3 -2.985 13.493 24.443 1.00 23.55 C ATOM 0 H LEU A 3 -7.519 12.614 22.939 1.00 21.44 H new ATOM 0 HA LEU A 3 -5.775 11.547 24.949 1.00 22.31 H new ATOM 0 HB2 LEU A 3 -5.389 12.059 22.432 1.00 63.44 H new ATOM 0 HB3 LEU A 3 -5.178 13.725 22.931 1.00 63.44 H new ATOM 0 HG LEU A 3 -3.521 11.465 24.068 1.00 5.21 H new ATOM 0 HD11 LEU A 3 -1.760 12.143 22.456 1.00 2.40 H new ATOM 0 HD12 LEU A 3 -3.211 11.527 21.630 1.00 2.40 H new ATOM 0 HD13 LEU A 3 -2.904 13.279 21.702 1.00 2.40 H new ATOM 0 HD21 LEU A 3 -1.933 13.269 24.622 1.00 23.55 H new ATOM 0 HD22 LEU A 3 -3.071 14.464 23.956 1.00 23.55 H new ATOM 0 HD23 LEU A 3 -3.518 13.515 25.393 1.00 23.55 H new ATOM 44 N LEU A 4 -6.299 14.812 24.962 1.00 35.02 N ATOM 45 CA LEU A 4 -6.261 16.005 25.798 1.00 2.52 C ATOM 46 C LEU A 4 -7.466 16.878 25.488 1.00 51.55 C ATOM 47 O LEU A 4 -8.392 16.998 26.289 1.00 65.51 O ATOM 48 CB LEU A 4 -4.969 16.791 25.548 1.00 63.13 C ATOM 49 CG LEU A 4 -4.752 18.001 26.458 1.00 64.23 C ATOM 50 CD1 LEU A 4 -4.550 17.559 27.900 1.00 5.25 C ATOM 51 CD2 LEU A 4 -3.565 18.818 25.974 1.00 62.31 C ATOM 0 H LEU A 4 -6.594 14.983 24.001 1.00 35.02 H new ATOM 0 HA LEU A 4 -6.288 15.706 26.846 1.00 2.52 H new ATOM 0 HB2 LEU A 4 -4.123 16.114 25.664 1.00 63.13 H new ATOM 0 HB3 LEU A 4 -4.965 17.131 24.512 1.00 63.13 H new ATOM 0 HG LEU A 4 -5.642 18.629 26.418 1.00 64.23 H new ATOM 0 HD11 LEU A 4 -4.397 18.435 28.531 1.00 5.25 H new ATOM 0 HD12 LEU A 4 -5.431 17.015 28.241 1.00 5.25 H new ATOM 0 HD13 LEU A 4 -3.677 16.910 27.963 1.00 5.25 H new ATOM 0 HD21 LEU A 4 -3.422 19.676 26.631 1.00 62.31 H new ATOM 0 HD22 LEU A 4 -2.668 18.199 25.986 1.00 62.31 H new ATOM 0 HD23 LEU A 4 -3.753 19.166 24.958 1.00 62.31 H new ATOM 63 N GLU A 5 -7.447 17.470 24.306 1.00 43.55 N ATOM 64 CA GLU A 5 -8.578 18.234 23.807 1.00 31.41 C ATOM 65 C GLU A 5 -9.407 17.349 22.886 1.00 14.44 C ATOM 66 O GLU A 5 -9.738 17.740 21.766 1.00 42.45 O ATOM 67 CB GLU A 5 -8.081 19.470 23.052 1.00 62.14 C ATOM 68 CG GLU A 5 -7.203 20.383 23.892 1.00 74.41 C ATOM 69 CD GLU A 5 -7.925 20.913 25.112 1.00 23.43 C ATOM 70 OE1 GLU A 5 -8.684 21.895 24.973 1.00 42.13 O ATOM 71 OE2 GLU A 5 -7.737 20.357 26.214 1.00 43.30 O ATOM 0 H GLU A 5 -6.652 17.435 23.668 1.00 43.55 H new ATOM 0 HA GLU A 5 -9.196 18.566 24.642 1.00 31.41 H new ATOM 0 HB2 GLU A 5 -7.521 19.148 22.174 1.00 62.14 H new ATOM 0 HB3 GLU A 5 -8.940 20.036 22.693 1.00 62.14 H new ATOM 0 HG2 GLU A 5 -6.313 19.838 24.208 1.00 74.41 H new ATOM 0 HG3 GLU A 5 -6.864 21.220 23.281 1.00 74.41 H new ATOM 78 N LYS A 6 -9.733 16.154 23.383 1.00 73.34 N ATOM 79 CA LYS A 6 -10.378 15.109 22.593 1.00 52.32 C ATOM 80 C LYS A 6 -9.502 14.717 21.405 1.00 15.15 C ATOM 81 O LYS A 6 -8.660 13.821 21.508 1.00 23.11 O ATOM 82 CB LYS A 6 -11.771 15.546 22.113 1.00 3.31 C ATOM 83 CG LYS A 6 -12.777 15.737 23.238 1.00 44.31 C ATOM 84 CD LYS A 6 -12.993 14.450 24.013 1.00 24.35 C ATOM 85 CE LYS A 6 -14.060 14.610 25.083 1.00 73.20 C ATOM 86 NZ LYS A 6 -15.400 14.910 24.503 1.00 20.45 N ATOM 0 H LYS A 6 -9.555 15.885 24.351 1.00 73.34 H new ATOM 0 HA LYS A 6 -10.506 14.238 23.236 1.00 52.32 H new ATOM 0 HB2 LYS A 6 -11.678 16.480 21.559 1.00 3.31 H new ATOM 0 HB3 LYS A 6 -12.156 14.800 21.417 1.00 3.31 H new ATOM 0 HG2 LYS A 6 -12.425 16.516 23.914 1.00 44.31 H new ATOM 0 HG3 LYS A 6 -13.726 16.078 22.825 1.00 44.31 H new ATOM 0 HD2 LYS A 6 -13.284 13.656 23.325 1.00 24.35 H new ATOM 0 HD3 LYS A 6 -12.056 14.143 24.477 1.00 24.35 H new ATOM 0 HE2 LYS A 6 -14.119 13.696 25.675 1.00 73.20 H new ATOM 0 HE3 LYS A 6 -13.773 15.412 25.763 1.00 73.20 H new ATOM 0 HZ1 LYS A 6 -16.129 14.794 25.235 1.00 20.45 H new ATOM 0 HZ2 LYS A 6 -15.415 15.889 24.151 1.00 20.45 H new ATOM 0 HZ3 LYS A 6 -15.592 14.257 23.717 1.00 20.45 H new ATOM 100 N GLY A 7 -9.683 15.422 20.304 1.00 64.03 N ATOM 101 CA GLY A 7 -8.941 15.149 19.093 1.00 11.01 C ATOM 102 C GLY A 7 -8.980 16.343 18.169 1.00 54.01 C ATOM 103 O GLY A 7 -9.262 16.207 16.979 1.00 44.24 O ATOM 0 H GLY A 7 -10.345 16.195 20.226 1.00 64.03 H new ATOM 0 HA2 GLY A 7 -7.907 14.906 19.340 1.00 11.01 H new ATOM 0 HA3 GLY A 7 -9.362 14.278 18.590 1.00 11.01 H new ATOM 107 N LEU A 8 -8.691 17.509 18.748 1.00 13.22 N ATOM 108 CA LEU A 8 -8.801 18.803 18.073 1.00 12.12 C ATOM 109 C LEU A 8 -8.316 18.760 16.625 1.00 2.23 C ATOM 110 O LEU A 8 -9.096 18.962 15.697 1.00 13.50 O ATOM 111 CB LEU A 8 -8.011 19.855 18.854 1.00 13.32 C ATOM 112 CG LEU A 8 -8.107 21.284 18.317 1.00 75.20 C ATOM 113 CD1 LEU A 8 -9.535 21.806 18.421 1.00 14.23 C ATOM 114 CD2 LEU A 8 -7.149 22.193 19.068 1.00 5.42 C ATOM 0 H LEU A 8 -8.369 17.582 19.713 1.00 13.22 H new ATOM 0 HA LEU A 8 -9.859 19.064 18.045 1.00 12.12 H new ATOM 0 HB2 LEU A 8 -8.357 19.850 19.888 1.00 13.32 H new ATOM 0 HB3 LEU A 8 -6.962 19.560 18.867 1.00 13.32 H new ATOM 0 HG LEU A 8 -7.826 21.276 17.264 1.00 75.20 H new ATOM 0 HD11 LEU A 8 -9.579 22.824 18.033 1.00 14.23 H new ATOM 0 HD12 LEU A 8 -10.199 21.167 17.839 1.00 14.23 H new ATOM 0 HD13 LEU A 8 -9.849 21.801 19.465 1.00 14.23 H new ATOM 0 HD21 LEU A 8 -7.227 23.207 18.676 1.00 5.42 H new ATOM 0 HD22 LEU A 8 -7.403 22.193 20.128 1.00 5.42 H new ATOM 0 HD23 LEU A 8 -6.129 21.832 18.939 1.00 5.42 H new ATOM 126 N ASP A 9 -7.032 18.502 16.428 1.00 64.05 N ATOM 127 CA ASP A 9 -6.475 18.472 15.083 1.00 11.42 C ATOM 128 C ASP A 9 -6.278 17.035 14.612 1.00 32.03 C ATOM 129 O ASP A 9 -6.230 16.765 13.412 1.00 32.05 O ATOM 130 CB ASP A 9 -5.151 19.234 15.031 1.00 51.03 C ATOM 131 CG ASP A 9 -4.734 19.551 13.610 1.00 15.30 C ATOM 132 OD1 ASP A 9 -5.319 20.493 13.021 1.00 52.11 O ATOM 133 OD2 ASP A 9 -3.843 18.865 13.081 1.00 71.41 O ATOM 0 H ASP A 9 -6.362 18.312 17.173 1.00 64.05 H new ATOM 0 HA ASP A 9 -7.182 18.960 14.413 1.00 11.42 H new ATOM 0 HB2 ASP A 9 -5.244 20.161 15.597 1.00 51.03 H new ATOM 0 HB3 ASP A 9 -4.373 18.642 15.514 1.00 51.03 H new ATOM 138 N GLY A 10 -6.218 16.111 15.570 1.00 12.11 N ATOM 139 CA GLY A 10 -5.956 14.713 15.261 1.00 32.42 C ATOM 140 C GLY A 10 -7.050 14.075 14.429 1.00 34.53 C ATOM 141 O GLY A 10 -6.841 13.027 13.815 1.00 14.51 O ATOM 0 H GLY A 10 -6.347 16.308 16.562 1.00 12.11 H new ATOM 0 HA2 GLY A 10 -5.009 14.636 14.726 1.00 32.42 H new ATOM 0 HA3 GLY A 10 -5.843 14.156 16.191 1.00 32.42 H new ATOM 145 N ALA A 11 -8.216 14.712 14.398 1.00 73.40 N ATOM 146 CA ALA A 11 -9.341 14.222 13.615 1.00 40.41 C ATOM 147 C ALA A 11 -9.032 14.240 12.116 1.00 75.04 C ATOM 148 O ALA A 11 -9.573 13.438 11.355 1.00 34.22 O ATOM 149 CB ALA A 11 -10.584 15.049 13.903 1.00 33.54 C ATOM 0 H ALA A 11 -8.405 15.574 14.910 1.00 73.40 H new ATOM 0 HA ALA A 11 -9.523 13.188 13.907 1.00 40.41 H new ATOM 0 HB1 ALA A 11 -11.417 14.671 13.311 1.00 33.54 H new ATOM 0 HB2 ALA A 11 -10.830 14.979 14.962 1.00 33.54 H new ATOM 0 HB3 ALA A 11 -10.396 16.091 13.643 1.00 33.54 H new ATOM 155 N LYS A 12 -8.151 15.145 11.694 1.00 52.10 N ATOM 156 CA LYS A 12 -7.809 15.267 10.279 1.00 23.22 C ATOM 157 C LYS A 12 -6.378 14.808 10.032 1.00 3.31 C ATOM 158 O LYS A 12 -5.753 15.201 9.048 1.00 73.34 O ATOM 159 CB LYS A 12 -7.949 16.711 9.788 1.00 35.04 C ATOM 160 CG LYS A 12 -9.276 17.379 10.122 1.00 50.43 C ATOM 161 CD LYS A 12 -9.177 18.211 11.390 1.00 43.11 C ATOM 162 CE LYS A 12 -7.994 19.162 11.326 1.00 60.13 C ATOM 163 NZ LYS A 12 -7.900 20.023 12.530 1.00 63.12 N ATOM 0 H LYS A 12 -7.665 15.800 12.306 1.00 52.10 H new ATOM 0 HA LYS A 12 -8.505 14.635 9.728 1.00 23.22 H new ATOM 0 HB2 LYS A 12 -7.142 17.305 10.218 1.00 35.04 H new ATOM 0 HB3 LYS A 12 -7.814 16.726 8.706 1.00 35.04 H new ATOM 0 HG2 LYS A 12 -9.584 18.015 9.292 1.00 50.43 H new ATOM 0 HG3 LYS A 12 -10.047 16.618 10.244 1.00 50.43 H new ATOM 0 HD2 LYS A 12 -10.097 18.778 11.530 1.00 43.11 H new ATOM 0 HD3 LYS A 12 -9.074 17.554 12.253 1.00 43.11 H new ATOM 0 HE2 LYS A 12 -7.074 18.587 11.220 1.00 60.13 H new ATOM 0 HE3 LYS A 12 -8.082 19.789 10.439 1.00 60.13 H new ATOM 0 HZ1 LYS A 12 -6.901 20.150 12.789 1.00 63.12 H new ATOM 0 HZ2 LYS A 12 -8.325 20.950 12.328 1.00 63.12 H new ATOM 0 HZ3 LYS A 12 -8.408 19.574 13.319 1.00 63.12 H new ATOM 177 N LYS A 13 -5.859 13.969 10.920 1.00 61.53 N ATOM 178 CA LYS A 13 -4.476 13.519 10.805 1.00 14.31 C ATOM 179 C LYS A 13 -4.311 12.517 9.666 1.00 0.22 C ATOM 180 O LYS A 13 -3.193 12.224 9.242 1.00 20.33 O ATOM 181 CB LYS A 13 -3.987 12.921 12.127 1.00 32.40 C ATOM 182 CG LYS A 13 -2.783 13.648 12.705 1.00 70.33 C ATOM 183 CD LYS A 13 -3.103 15.103 13.009 1.00 72.42 C ATOM 184 CE LYS A 13 -1.856 15.880 13.402 1.00 71.05 C ATOM 185 NZ LYS A 13 -0.921 16.054 12.257 1.00 61.32 N ATOM 0 H LYS A 13 -6.367 13.590 11.719 1.00 61.53 H new ATOM 0 HA LYS A 13 -3.862 14.390 10.574 1.00 14.31 H new ATOM 0 HB2 LYS A 13 -4.800 12.945 12.852 1.00 32.40 H new ATOM 0 HB3 LYS A 13 -3.730 11.873 11.971 1.00 32.40 H new ATOM 0 HG2 LYS A 13 -2.458 13.148 13.617 1.00 70.33 H new ATOM 0 HG3 LYS A 13 -1.953 13.597 12.000 1.00 70.33 H new ATOM 0 HD2 LYS A 13 -3.560 15.566 12.135 1.00 72.42 H new ATOM 0 HD3 LYS A 13 -3.834 15.155 13.816 1.00 72.42 H new ATOM 0 HE2 LYS A 13 -2.145 16.859 13.786 1.00 71.05 H new ATOM 0 HE3 LYS A 13 -1.345 15.359 14.211 1.00 71.05 H new ATOM 0 HZ1 LYS A 13 -0.030 15.557 12.458 1.00 61.32 H new ATOM 0 HZ2 LYS A 13 -1.350 15.660 11.395 1.00 61.32 H new ATOM 0 HZ3 LYS A 13 -0.729 17.066 12.117 1.00 61.32 H new ATOM 199 N ALA A 14 -5.426 12.003 9.163 1.00 74.42 N ATOM 200 CA ALA A 14 -5.397 11.122 8.007 1.00 11.33 C ATOM 201 C ALA A 14 -5.180 11.941 6.742 1.00 25.41 C ATOM 202 O ALA A 14 -6.139 12.362 6.089 1.00 42.55 O ATOM 203 CB ALA A 14 -6.682 10.316 7.914 1.00 53.13 C ATOM 0 H ALA A 14 -6.358 12.181 9.537 1.00 74.42 H new ATOM 0 HA ALA A 14 -4.570 10.420 8.118 1.00 11.33 H new ATOM 0 HB1 ALA A 14 -6.640 9.663 7.042 1.00 53.13 H new ATOM 0 HB2 ALA A 14 -6.799 9.712 8.814 1.00 53.13 H new ATOM 0 HB3 ALA A 14 -7.530 10.994 7.819 1.00 53.13 H new ATOM 209 N VAL A 15 -3.908 12.177 6.422 1.00 32.11 N ATOM 210 CA VAL A 15 -3.513 13.054 5.321 1.00 73.41 C ATOM 211 C VAL A 15 -3.983 14.485 5.584 1.00 51.24 C ATOM 212 O VAL A 15 -5.012 14.931 5.075 1.00 14.43 O ATOM 213 CB VAL A 15 -4.041 12.567 3.951 1.00 22.41 C ATOM 214 CG1 VAL A 15 -3.528 13.447 2.819 1.00 53.45 C ATOM 215 CG2 VAL A 15 -3.651 11.120 3.710 1.00 4.03 C ATOM 0 H VAL A 15 -3.120 11.764 6.921 1.00 32.11 H new ATOM 0 HA VAL A 15 -2.424 13.029 5.274 1.00 73.41 H new ATOM 0 HB VAL A 15 -5.129 12.637 3.970 1.00 22.41 H new ATOM 0 HG11 VAL A 15 -3.916 13.080 1.869 1.00 53.45 H new ATOM 0 HG12 VAL A 15 -3.862 14.473 2.976 1.00 53.45 H new ATOM 0 HG13 VAL A 15 -2.439 13.419 2.801 1.00 53.45 H new ATOM 0 HG21 VAL A 15 -4.032 10.797 2.741 1.00 4.03 H new ATOM 0 HG22 VAL A 15 -2.565 11.029 3.721 1.00 4.03 H new ATOM 0 HG23 VAL A 15 -4.076 10.493 4.494 1.00 4.03 H new ATOM 225 N GLY A 16 -3.224 15.193 6.409 1.00 12.00 N ATOM 226 CA GLY A 16 -3.575 16.554 6.766 1.00 20.10 C ATOM 227 C GLY A 16 -2.869 17.577 5.903 1.00 32.00 C ATOM 228 O GLY A 16 -2.785 18.753 6.255 1.00 43.30 O ATOM 0 H GLY A 16 -2.367 14.847 6.840 1.00 12.00 H new ATOM 0 HA2 GLY A 16 -4.653 16.685 6.672 1.00 20.10 H new ATOM 0 HA3 GLY A 16 -3.323 16.729 7.812 1.00 20.10 H new ATOM 232 N GLY A 17 -2.370 17.131 4.763 1.00 14.25 N ATOM 233 CA GLY A 17 -1.653 18.012 3.871 1.00 4.23 C ATOM 234 C GLY A 17 -2.567 18.688 2.871 1.00 72.14 C ATOM 235 O GLY A 17 -2.344 18.604 1.666 1.00 32.42 O ATOM 0 H GLY A 17 -2.450 16.167 4.438 1.00 14.25 H new ATOM 0 HA2 GLY A 17 -1.133 18.771 4.455 1.00 4.23 H new ATOM 0 HA3 GLY A 17 -0.892 17.443 3.337 1.00 4.23 H new ATOM 239 N LEU A 18 -3.605 19.348 3.367 1.00 4.32 N ATOM 240 CA LEU A 18 -4.519 20.082 2.501 1.00 74.32 C ATOM 241 C LEU A 18 -4.169 21.567 2.509 1.00 12.24 C ATOM 242 O LEU A 18 -4.013 22.186 1.458 1.00 72.32 O ATOM 243 CB LEU A 18 -5.990 19.866 2.911 1.00 43.12 C ATOM 244 CG LEU A 18 -6.407 20.353 4.310 1.00 33.32 C ATOM 245 CD1 LEU A 18 -7.921 20.479 4.391 1.00 12.30 C ATOM 246 CD2 LEU A 18 -5.913 19.404 5.394 1.00 31.33 C ATOM 0 H LEU A 18 -3.835 19.391 4.360 1.00 4.32 H new ATOM 0 HA LEU A 18 -4.405 19.696 1.488 1.00 74.32 H new ATOM 0 HB2 LEU A 18 -6.622 20.365 2.177 1.00 43.12 H new ATOM 0 HB3 LEU A 18 -6.206 18.800 2.846 1.00 43.12 H new ATOM 0 HG LEU A 18 -5.951 21.329 4.474 1.00 33.32 H new ATOM 0 HD11 LEU A 18 -8.205 20.824 5.385 1.00 12.30 H new ATOM 0 HD12 LEU A 18 -8.267 21.195 3.646 1.00 12.30 H new ATOM 0 HD13 LEU A 18 -8.378 19.508 4.200 1.00 12.30 H new ATOM 0 HD21 LEU A 18 -6.223 19.775 6.371 1.00 31.33 H new ATOM 0 HD22 LEU A 18 -6.337 18.413 5.231 1.00 31.33 H new ATOM 0 HD23 LEU A 18 -4.825 19.344 5.357 1.00 31.33 H new ATOM 258 N GLY A 19 -4.034 22.118 3.705 1.00 21.24 N ATOM 259 CA GLY A 19 -3.640 23.503 3.865 1.00 73.00 C ATOM 260 C GLY A 19 -2.829 23.671 5.125 1.00 52.42 C ATOM 261 O GLY A 19 -3.075 24.572 5.926 1.00 34.12 O ATOM 0 H GLY A 19 -4.193 21.622 4.582 1.00 21.24 H new ATOM 0 HA2 GLY A 19 -3.056 23.825 3.002 1.00 73.00 H new ATOM 0 HA3 GLY A 19 -4.525 24.138 3.906 1.00 73.00 H new ATOM 265 N LYS A 20 -1.854 22.791 5.293 1.00 14.11 N ATOM 266 CA LYS A 20 -1.091 22.710 6.531 1.00 10.52 C ATOM 267 C LYS A 20 -0.201 23.934 6.733 1.00 13.52 C ATOM 268 O LYS A 20 0.189 24.249 7.857 1.00 74.12 O ATOM 269 CB LYS A 20 -0.262 21.424 6.549 1.00 14.42 C ATOM 270 CG LYS A 20 0.691 21.267 5.377 1.00 2.04 C ATOM 271 CD LYS A 20 1.353 19.900 5.402 1.00 11.22 C ATOM 272 CE LYS A 20 2.424 19.767 4.333 1.00 43.14 C ATOM 273 NZ LYS A 20 3.118 18.455 4.414 1.00 54.31 N ATOM 0 H LYS A 20 -1.570 22.117 4.582 1.00 14.11 H new ATOM 0 HA LYS A 20 -1.797 22.690 7.361 1.00 10.52 H new ATOM 0 HB2 LYS A 20 0.313 21.392 7.474 1.00 14.42 H new ATOM 0 HB3 LYS A 20 -0.940 20.571 6.565 1.00 14.42 H new ATOM 0 HG2 LYS A 20 0.148 21.396 4.441 1.00 2.04 H new ATOM 0 HG3 LYS A 20 1.453 22.046 5.414 1.00 2.04 H new ATOM 0 HD2 LYS A 20 1.797 19.730 6.383 1.00 11.22 H new ATOM 0 HD3 LYS A 20 0.597 19.128 5.256 1.00 11.22 H new ATOM 0 HE2 LYS A 20 1.971 19.880 3.348 1.00 43.14 H new ATOM 0 HE3 LYS A 20 3.151 20.571 4.444 1.00 43.14 H new ATOM 0 HZ1 LYS A 20 4.086 18.551 4.047 1.00 54.31 H new ATOM 0 HZ2 LYS A 20 3.153 18.141 5.405 1.00 54.31 H new ATOM 0 HZ3 LYS A 20 2.601 17.753 3.847 1.00 54.31 H new ATOM 287 N LEU A 21 0.096 24.635 5.648 1.00 63.22 N ATOM 288 CA LEU A 21 0.910 25.842 5.720 1.00 14.11 C ATOM 289 C LEU A 21 0.064 27.032 6.162 1.00 51.42 C ATOM 290 O LEU A 21 0.599 28.062 6.578 1.00 75.25 O ATOM 291 CB LEU A 21 1.560 26.131 4.364 1.00 32.24 C ATOM 292 CG LEU A 21 2.519 25.052 3.860 1.00 31.02 C ATOM 293 CD1 LEU A 21 3.086 25.440 2.504 1.00 4.32 C ATOM 294 CD2 LEU A 21 3.642 24.824 4.862 1.00 65.33 C ATOM 0 H LEU A 21 -0.214 24.390 4.708 1.00 63.22 H new ATOM 0 HA LEU A 21 1.697 25.681 6.457 1.00 14.11 H new ATOM 0 HB2 LEU A 21 0.772 26.269 3.623 1.00 32.24 H new ATOM 0 HB3 LEU A 21 2.103 27.074 4.432 1.00 32.24 H new ATOM 0 HG LEU A 21 1.964 24.121 3.750 1.00 31.02 H new ATOM 0 HD11 LEU A 21 3.767 24.662 2.158 1.00 4.32 H new ATOM 0 HD12 LEU A 21 2.272 25.554 1.788 1.00 4.32 H new ATOM 0 HD13 LEU A 21 3.626 26.383 2.592 1.00 4.32 H new ATOM 0 HD21 LEU A 21 4.314 24.053 4.486 1.00 65.33 H new ATOM 0 HD22 LEU A 21 4.197 25.751 5.004 1.00 65.33 H new ATOM 0 HD23 LEU A 21 3.220 24.504 5.815 1.00 65.33 H new ATOM 306 N GLY A 22 -1.256 26.869 6.092 1.00 54.23 N ATOM 307 CA GLY A 22 -2.172 27.943 6.437 1.00 34.31 C ATOM 308 C GLY A 22 -1.998 28.429 7.862 1.00 2.23 C ATOM 309 O GLY A 22 -1.625 29.577 8.091 1.00 74.21 O ATOM 0 H GLY A 22 -1.710 26.004 5.800 1.00 54.23 H new ATOM 0 HA2 GLY A 22 -2.020 28.778 5.752 1.00 34.31 H new ATOM 0 HA3 GLY A 22 -3.197 27.599 6.298 1.00 34.31 H new ATOM 313 N LYS A 23 -2.256 27.555 8.825 1.00 24.23 N ATOM 314 CA LYS A 23 -2.085 27.917 10.227 1.00 21.20 C ATOM 315 C LYS A 23 -0.687 27.540 10.704 1.00 62.21 C ATOM 316 O LYS A 23 -0.311 27.839 11.837 1.00 34.21 O ATOM 317 CB LYS A 23 -3.148 27.253 11.108 1.00 62.42 C ATOM 318 CG LYS A 23 -3.067 25.736 11.160 1.00 53.12 C ATOM 319 CD LYS A 23 -4.076 25.175 12.147 1.00 40.15 C ATOM 320 CE LYS A 23 -4.021 23.658 12.220 1.00 63.34 C ATOM 321 NZ LYS A 23 -5.046 23.118 13.148 1.00 4.03 N ATOM 0 H LYS A 23 -2.581 26.601 8.666 1.00 24.23 H new ATOM 0 HA LYS A 23 -2.208 28.997 10.313 1.00 21.20 H new ATOM 0 HB2 LYS A 23 -3.057 27.644 12.121 1.00 62.42 H new ATOM 0 HB3 LYS A 23 -4.134 27.539 10.743 1.00 62.42 H new ATOM 0 HG2 LYS A 23 -3.253 25.323 10.169 1.00 53.12 H new ATOM 0 HG3 LYS A 23 -2.061 25.431 11.448 1.00 53.12 H new ATOM 0 HD2 LYS A 23 -3.886 25.592 13.136 1.00 40.15 H new ATOM 0 HD3 LYS A 23 -5.079 25.488 11.857 1.00 40.15 H new ATOM 0 HE2 LYS A 23 -4.174 23.240 11.225 1.00 63.34 H new ATOM 0 HE3 LYS A 23 -3.030 23.345 12.549 1.00 63.34 H new ATOM 0 HZ1 LYS A 23 -5.254 22.130 12.899 1.00 4.03 H new ATOM 0 HZ2 LYS A 23 -4.688 23.161 14.124 1.00 4.03 H new ATOM 0 HZ3 LYS A 23 -5.915 23.684 13.073 1.00 4.03 H new ATOM 335 N ASP A 24 0.059 26.860 9.826 1.00 21.32 N ATOM 336 CA ASP A 24 1.465 26.491 10.064 1.00 23.05 C ATOM 337 C ASP A 24 1.608 25.363 11.085 1.00 2.10 C ATOM 338 O ASP A 24 2.422 24.455 10.905 1.00 55.45 O ATOM 339 CB ASP A 24 2.286 27.708 10.509 1.00 42.30 C ATOM 340 CG ASP A 24 3.774 27.415 10.597 1.00 20.21 C ATOM 341 OD1 ASP A 24 4.467 27.554 9.564 1.00 62.24 O ATOM 342 OD2 ASP A 24 4.265 27.073 11.696 1.00 12.12 O ATOM 0 H ASP A 24 -0.296 26.546 8.923 1.00 21.32 H new ATOM 0 HA ASP A 24 1.854 26.126 9.113 1.00 23.05 H new ATOM 0 HB2 ASP A 24 2.123 28.527 9.808 1.00 42.30 H new ATOM 0 HB3 ASP A 24 1.929 28.045 11.482 1.00 42.30 H new ATOM 347 N ALA A 25 0.807 25.412 12.144 1.00 32.22 N ATOM 348 CA ALA A 25 0.866 24.428 13.219 1.00 15.24 C ATOM 349 C ALA A 25 0.277 23.079 12.798 1.00 72.42 C ATOM 350 O ALA A 25 -0.688 22.595 13.387 1.00 4.24 O ATOM 351 CB ALA A 25 0.149 24.958 14.453 1.00 4.34 C ATOM 0 H ALA A 25 0.100 26.134 12.281 1.00 32.22 H new ATOM 0 HA ALA A 25 1.917 24.262 13.455 1.00 15.24 H new ATOM 0 HB1 ALA A 25 0.199 24.216 15.250 1.00 4.34 H new ATOM 0 HB2 ALA A 25 0.628 25.879 14.785 1.00 4.34 H new ATOM 0 HB3 ALA A 25 -0.894 25.159 14.209 1.00 4.34 H new ATOM 357 N VAL A 26 0.853 22.498 11.757 1.00 65.44 N ATOM 358 CA VAL A 26 0.500 21.154 11.320 1.00 51.23 C ATOM 359 C VAL A 26 1.775 20.354 11.096 1.00 64.31 C ATOM 360 O VAL A 26 1.954 19.278 11.665 1.00 22.15 O ATOM 361 CB VAL A 26 -0.336 21.153 10.020 1.00 73.34 C ATOM 362 CG1 VAL A 26 -0.733 19.733 9.643 1.00 61.35 C ATOM 363 CG2 VAL A 26 -1.572 22.029 10.166 1.00 51.35 C ATOM 0 H VAL A 26 1.577 22.942 11.192 1.00 65.44 H new ATOM 0 HA VAL A 26 -0.112 20.704 12.101 1.00 51.23 H new ATOM 0 HB VAL A 26 0.280 21.566 9.222 1.00 73.34 H new ATOM 0 HG11 VAL A 26 -1.321 19.751 8.725 1.00 61.35 H new ATOM 0 HG12 VAL A 26 0.164 19.134 9.487 1.00 61.35 H new ATOM 0 HG13 VAL A 26 -1.327 19.296 10.446 1.00 61.35 H new ATOM 0 HG21 VAL A 26 -2.143 22.011 9.237 1.00 51.35 H new ATOM 0 HG22 VAL A 26 -2.191 21.652 10.980 1.00 51.35 H new ATOM 0 HG23 VAL A 26 -1.269 23.053 10.385 1.00 51.35 H new ATOM 373 N GLU A 27 2.671 20.911 10.281 1.00 71.53 N ATOM 374 CA GLU A 27 3.986 20.317 10.058 1.00 10.14 C ATOM 375 C GLU A 27 4.793 20.320 11.349 1.00 50.51 C ATOM 376 O GLU A 27 5.728 19.541 11.505 1.00 61.04 O ATOM 377 CB GLU A 27 4.752 21.077 8.970 1.00 33.40 C ATOM 378 CG GLU A 27 4.282 20.779 7.557 1.00 31.42 C ATOM 379 CD GLU A 27 4.610 19.365 7.117 1.00 32.22 C ATOM 380 OE1 GLU A 27 5.789 19.088 6.810 1.00 1.12 O ATOM 381 OE2 GLU A 27 3.692 18.528 7.058 1.00 13.23 O ATOM 0 H GLU A 27 2.508 21.775 9.764 1.00 71.53 H new ATOM 0 HA GLU A 27 3.839 19.289 9.728 1.00 10.14 H new ATOM 0 HB2 GLU A 27 4.658 22.147 9.155 1.00 33.40 H new ATOM 0 HB3 GLU A 27 5.811 20.832 9.048 1.00 33.40 H new ATOM 0 HG2 GLU A 27 3.205 20.933 7.497 1.00 31.42 H new ATOM 0 HG3 GLU A 27 4.744 21.486 6.868 1.00 31.42 H new ATOM 388 N ASP A 28 4.424 21.214 12.262 1.00 14.31 N ATOM 389 CA ASP A 28 5.061 21.304 13.574 1.00 11.44 C ATOM 390 C ASP A 28 5.059 19.954 14.280 1.00 24.12 C ATOM 391 O ASP A 28 6.115 19.377 14.532 1.00 31.12 O ATOM 392 CB ASP A 28 4.335 22.341 14.440 1.00 64.14 C ATOM 393 CG ASP A 28 4.773 22.301 15.893 1.00 52.51 C ATOM 394 OD1 ASP A 28 5.813 22.907 16.224 1.00 10.24 O ATOM 395 OD2 ASP A 28 4.068 21.682 16.713 1.00 34.23 O ATOM 0 H ASP A 28 3.678 21.894 12.115 1.00 14.31 H new ATOM 0 HA ASP A 28 6.096 21.613 13.426 1.00 11.44 H new ATOM 0 HB2 ASP A 28 4.518 23.337 14.037 1.00 64.14 H new ATOM 0 HB3 ASP A 28 3.260 22.167 14.384 1.00 64.14 H new ATOM 400 N LEU A 29 3.863 19.441 14.549 1.00 70.25 N ATOM 401 CA LEU A 29 3.693 18.192 15.289 1.00 52.24 C ATOM 402 C LEU A 29 4.384 17.030 14.581 1.00 24.40 C ATOM 403 O LEU A 29 4.844 16.081 15.216 1.00 65.44 O ATOM 404 CB LEU A 29 2.203 17.894 15.466 1.00 65.03 C ATOM 405 CG LEU A 29 1.877 16.663 16.316 1.00 43.21 C ATOM 406 CD1 LEU A 29 2.382 16.844 17.741 1.00 53.25 C ATOM 407 CD2 LEU A 29 0.380 16.400 16.312 1.00 64.35 C ATOM 0 H LEU A 29 2.986 19.876 14.262 1.00 70.25 H new ATOM 0 HA LEU A 29 4.157 18.309 16.268 1.00 52.24 H new ATOM 0 HB2 LEU A 29 1.727 18.764 15.919 1.00 65.03 H new ATOM 0 HB3 LEU A 29 1.756 17.763 14.480 1.00 65.03 H new ATOM 0 HG LEU A 29 2.383 15.801 15.881 1.00 43.21 H new ATOM 0 HD11 LEU A 29 2.140 15.958 18.328 1.00 53.25 H new ATOM 0 HD12 LEU A 29 3.462 16.987 17.729 1.00 53.25 H new ATOM 0 HD13 LEU A 29 1.905 17.717 18.188 1.00 53.25 H new ATOM 0 HD21 LEU A 29 0.163 15.522 16.920 1.00 64.35 H new ATOM 0 HD22 LEU A 29 -0.142 17.264 16.723 1.00 64.35 H new ATOM 0 HD23 LEU A 29 0.044 16.225 15.290 1.00 64.35 H new ATOM 419 N GLU A 30 4.468 17.116 13.266 1.00 41.50 N ATOM 420 CA GLU A 30 5.103 16.076 12.479 1.00 3.35 C ATOM 421 C GLU A 30 6.623 16.187 12.583 1.00 4.22 C ATOM 422 O GLU A 30 7.308 15.222 12.931 1.00 14.23 O ATOM 423 CB GLU A 30 4.678 16.181 11.012 1.00 63.23 C ATOM 424 CG GLU A 30 3.183 16.376 10.816 1.00 72.50 C ATOM 425 CD GLU A 30 2.351 15.330 11.526 1.00 33.31 C ATOM 426 OE1 GLU A 30 2.367 14.156 11.095 1.00 52.11 O ATOM 427 OE2 GLU A 30 1.668 15.678 12.513 1.00 35.13 O ATOM 0 H GLU A 30 4.104 17.897 12.720 1.00 41.50 H new ATOM 0 HA GLU A 30 4.788 15.109 12.871 1.00 3.35 H new ATOM 0 HB2 GLU A 30 5.207 17.014 10.550 1.00 63.23 H new ATOM 0 HB3 GLU A 30 4.988 15.277 10.488 1.00 63.23 H new ATOM 0 HG2 GLU A 30 2.901 17.364 11.179 1.00 72.50 H new ATOM 0 HG3 GLU A 30 2.956 16.351 9.750 1.00 72.50 H new ATOM 434 N SER A 31 7.134 17.379 12.305 1.00 14.11 N ATOM 435 CA SER A 31 8.571 17.611 12.218 1.00 0.41 C ATOM 436 C SER A 31 9.268 17.470 13.570 1.00 40.25 C ATOM 437 O SER A 31 10.417 17.031 13.628 1.00 14.45 O ATOM 438 CB SER A 31 8.842 18.999 11.638 1.00 31.44 C ATOM 439 OG SER A 31 8.188 19.163 10.390 1.00 55.12 O ATOM 0 H SER A 31 6.567 18.210 12.134 1.00 14.11 H new ATOM 0 HA SER A 31 8.981 16.846 11.559 1.00 0.41 H new ATOM 0 HB2 SER A 31 8.499 19.763 12.336 1.00 31.44 H new ATOM 0 HB3 SER A 31 9.915 19.142 11.512 1.00 31.44 H new ATOM 0 HG SER A 31 7.230 19.304 10.539 1.00 55.12 H new ATOM 445 N VAL A 32 8.577 17.818 14.656 1.00 22.22 N ATOM 446 CA VAL A 32 9.173 17.739 15.994 1.00 65.04 C ATOM 447 C VAL A 32 9.559 16.304 16.348 1.00 3.50 C ATOM 448 O VAL A 32 10.396 16.076 17.224 1.00 61.00 O ATOM 449 CB VAL A 32 8.246 18.303 17.096 1.00 34.22 C ATOM 450 CG1 VAL A 32 8.004 19.788 16.887 1.00 14.34 C ATOM 451 CG2 VAL A 32 6.925 17.550 17.141 1.00 13.11 C ATOM 0 H VAL A 32 7.614 18.154 14.639 1.00 22.22 H new ATOM 0 HA VAL A 32 10.069 18.359 15.956 1.00 65.04 H new ATOM 0 HB VAL A 32 8.746 18.165 18.055 1.00 34.22 H new ATOM 0 HG11 VAL A 32 7.349 20.164 17.673 1.00 14.34 H new ATOM 0 HG12 VAL A 32 8.955 20.320 16.921 1.00 14.34 H new ATOM 0 HG13 VAL A 32 7.534 19.947 15.917 1.00 14.34 H new ATOM 0 HG21 VAL A 32 6.294 17.969 17.925 1.00 13.11 H new ATOM 0 HG22 VAL A 32 6.420 17.644 16.180 1.00 13.11 H new ATOM 0 HG23 VAL A 32 7.113 16.497 17.350 1.00 13.11 H new ATOM 461 N GLY A 33 8.951 15.345 15.664 1.00 23.40 N ATOM 462 CA GLY A 33 9.296 13.956 15.872 1.00 35.53 C ATOM 463 C GLY A 33 9.857 13.326 14.616 1.00 5.15 C ATOM 464 O GLY A 33 9.955 12.101 14.522 1.00 73.41 O ATOM 0 H GLY A 33 8.223 15.506 14.967 1.00 23.40 H new ATOM 0 HA2 GLY A 33 10.028 13.879 16.676 1.00 35.53 H new ATOM 0 HA3 GLY A 33 8.412 13.405 16.192 1.00 35.53 H new ATOM 468 N LYS A 34 10.227 14.175 13.649 1.00 23.35 N ATOM 469 CA LYS A 34 10.734 13.719 12.351 1.00 15.32 C ATOM 470 C LYS A 34 9.751 12.749 11.696 1.00 51.40 C ATOM 471 O LYS A 34 10.146 11.756 11.084 1.00 21.20 O ATOM 472 CB LYS A 34 12.116 13.067 12.505 1.00 52.55 C ATOM 473 CG LYS A 34 13.280 14.051 12.447 1.00 3.33 C ATOM 474 CD LYS A 34 13.171 15.140 13.504 1.00 73.11 C ATOM 475 CE LYS A 34 14.345 16.105 13.430 1.00 21.22 C ATOM 476 NZ LYS A 34 14.202 17.240 14.380 1.00 12.55 N ATOM 0 H LYS A 34 10.184 15.190 13.744 1.00 23.35 H new ATOM 0 HA LYS A 34 10.838 14.589 11.703 1.00 15.32 H new ATOM 0 HB2 LYS A 34 12.151 12.535 13.456 1.00 52.55 H new ATOM 0 HB3 LYS A 34 12.244 12.323 11.719 1.00 52.55 H new ATOM 0 HG2 LYS A 34 14.217 13.510 12.582 1.00 3.33 H new ATOM 0 HG3 LYS A 34 13.316 14.510 11.459 1.00 3.33 H new ATOM 0 HD2 LYS A 34 12.239 15.688 13.369 1.00 73.11 H new ATOM 0 HD3 LYS A 34 13.133 14.686 14.494 1.00 73.11 H new ATOM 0 HE2 LYS A 34 15.269 15.568 13.645 1.00 21.22 H new ATOM 0 HE3 LYS A 34 14.431 16.492 12.415 1.00 21.22 H new ATOM 0 HZ1 LYS A 34 15.025 17.871 14.294 1.00 12.55 H new ATOM 0 HZ2 LYS A 34 13.335 17.770 14.160 1.00 12.55 H new ATOM 0 HZ3 LYS A 34 14.146 16.874 15.352 1.00 12.55 H new ATOM 490 N GLY A 35 8.469 13.069 11.805 1.00 45.24 N ATOM 491 CA GLY A 35 7.430 12.186 11.324 1.00 61.12 C ATOM 492 C GLY A 35 6.774 11.451 12.472 1.00 2.24 C ATOM 493 O GLY A 35 6.635 10.233 12.437 1.00 63.23 O ATOM 0 H GLY A 35 8.129 13.935 12.223 1.00 45.24 H new ATOM 0 HA2 GLY A 35 6.681 12.761 10.780 1.00 61.12 H new ATOM 0 HA3 GLY A 35 7.853 11.468 10.621 1.00 61.12 H new ATOM 497 N ALA A 36 6.374 12.208 13.493 1.00 22.50 N ATOM 498 CA ALA A 36 5.820 11.640 14.722 1.00 54.23 C ATOM 499 C ALA A 36 4.649 10.697 14.446 1.00 54.14 C ATOM 500 O ALA A 36 4.720 9.507 14.753 1.00 64.41 O ATOM 501 CB ALA A 36 5.389 12.753 15.668 1.00 44.24 C ATOM 0 H ALA A 36 6.424 13.227 13.492 1.00 22.50 H new ATOM 0 HA ALA A 36 6.607 11.050 15.191 1.00 54.23 H new ATOM 0 HB1 ALA A 36 4.978 12.318 16.579 1.00 44.24 H new ATOM 0 HB2 ALA A 36 6.251 13.372 15.918 1.00 44.24 H new ATOM 0 HB3 ALA A 36 4.629 13.367 15.185 1.00 44.24 H new ATOM 507 N VAL A 37 3.588 11.225 13.852 1.00 64.44 N ATOM 508 CA VAL A 37 2.385 10.438 13.590 1.00 54.34 C ATOM 509 C VAL A 37 2.687 9.263 12.657 1.00 5.10 C ATOM 510 O VAL A 37 2.099 8.187 12.780 1.00 42.04 O ATOM 511 CB VAL A 37 1.271 11.316 12.977 1.00 22.22 C ATOM 512 CG1 VAL A 37 -0.006 10.515 12.780 1.00 33.10 C ATOM 513 CG2 VAL A 37 1.009 12.536 13.850 1.00 20.12 C ATOM 0 H VAL A 37 3.533 12.195 13.541 1.00 64.44 H new ATOM 0 HA VAL A 37 2.039 10.046 14.546 1.00 54.34 H new ATOM 0 HB VAL A 37 1.610 11.658 11.999 1.00 22.22 H new ATOM 0 HG11 VAL A 37 -0.774 11.156 12.347 1.00 33.10 H new ATOM 0 HG12 VAL A 37 0.189 9.679 12.109 1.00 33.10 H new ATOM 0 HG13 VAL A 37 -0.350 10.136 13.742 1.00 33.10 H new ATOM 0 HG21 VAL A 37 0.222 13.142 13.402 1.00 20.12 H new ATOM 0 HG22 VAL A 37 0.697 12.213 14.843 1.00 20.12 H new ATOM 0 HG23 VAL A 37 1.921 13.128 13.931 1.00 20.12 H new ATOM 523 N HIS A 38 3.632 9.467 11.753 1.00 60.55 N ATOM 524 CA HIS A 38 3.986 8.453 10.768 1.00 4.04 C ATOM 525 C HIS A 38 4.812 7.336 11.403 1.00 31.41 C ATOM 526 O HIS A 38 4.347 6.206 11.545 1.00 2.22 O ATOM 527 CB HIS A 38 4.765 9.102 9.615 1.00 61.41 C ATOM 528 CG HIS A 38 5.158 8.161 8.508 1.00 1.55 C ATOM 529 ND1 HIS A 38 4.591 8.200 7.254 1.00 62.22 N ATOM 530 CD2 HIS A 38 6.081 7.168 8.464 1.00 4.41 C ATOM 531 CE1 HIS A 38 5.148 7.279 6.491 1.00 1.01 C ATOM 532 NE2 HIS A 38 6.061 6.640 7.198 1.00 61.03 N ATOM 0 H HIS A 38 4.171 10.330 11.680 1.00 60.55 H new ATOM 0 HA HIS A 38 3.068 8.012 10.380 1.00 4.04 H new ATOM 0 HB2 HIS A 38 4.160 9.904 9.193 1.00 61.41 H new ATOM 0 HB3 HIS A 38 5.667 9.562 10.019 1.00 61.41 H new ATOM 0 HD2 HIS A 38 6.716 6.851 9.278 1.00 4.41 H new ATOM 0 HE1 HIS A 38 4.898 7.081 5.459 1.00 1.01 H new ATOM 0 HE2 HIS A 38 6.653 5.881 6.860 1.00 61.03 H new ATOM 541 N ASP A 39 6.031 7.674 11.800 1.00 44.12 N ATOM 542 CA ASP A 39 7.010 6.690 12.246 1.00 61.01 C ATOM 543 C ASP A 39 6.579 5.987 13.527 1.00 22.43 C ATOM 544 O ASP A 39 6.627 4.763 13.607 1.00 75.12 O ATOM 545 CB ASP A 39 8.373 7.357 12.443 1.00 4.21 C ATOM 546 CG ASP A 39 9.003 7.789 11.131 1.00 31.23 C ATOM 547 OD1 ASP A 39 8.399 8.606 10.410 1.00 61.24 O ATOM 548 OD2 ASP A 39 10.119 7.317 10.821 1.00 42.44 O ATOM 0 H ASP A 39 6.370 8.636 11.822 1.00 44.12 H new ATOM 0 HA ASP A 39 7.085 5.929 11.469 1.00 61.01 H new ATOM 0 HB2 ASP A 39 8.259 8.226 13.091 1.00 4.21 H new ATOM 0 HB3 ASP A 39 9.043 6.665 12.953 1.00 4.21 H new ATOM 553 N VAL A 40 6.142 6.755 14.520 1.00 5.42 N ATOM 554 CA VAL A 40 5.764 6.188 15.810 1.00 34.41 C ATOM 555 C VAL A 40 4.675 5.127 15.654 1.00 61.34 C ATOM 556 O VAL A 40 4.789 4.030 16.201 1.00 44.44 O ATOM 557 CB VAL A 40 5.290 7.280 16.797 1.00 65.12 C ATOM 558 CG1 VAL A 40 4.773 6.661 18.088 1.00 45.04 C ATOM 559 CG2 VAL A 40 6.419 8.254 17.095 1.00 55.02 C ATOM 0 H VAL A 40 6.041 7.768 14.457 1.00 5.42 H new ATOM 0 HA VAL A 40 6.658 5.717 16.219 1.00 34.41 H new ATOM 0 HB VAL A 40 4.471 7.825 16.328 1.00 65.12 H new ATOM 0 HG11 VAL A 40 4.446 7.451 18.765 1.00 45.04 H new ATOM 0 HG12 VAL A 40 3.933 6.003 17.865 1.00 45.04 H new ATOM 0 HG13 VAL A 40 5.569 6.085 18.560 1.00 45.04 H new ATOM 0 HG21 VAL A 40 6.068 9.016 17.791 1.00 55.02 H new ATOM 0 HG22 VAL A 40 7.257 7.715 17.538 1.00 55.02 H new ATOM 0 HG23 VAL A 40 6.743 8.730 16.169 1.00 55.02 H new ATOM 569 N LYS A 41 3.646 5.437 14.874 1.00 44.14 N ATOM 570 CA LYS A 41 2.519 4.524 14.706 1.00 0.32 C ATOM 571 C LYS A 41 2.897 3.359 13.791 1.00 14.01 C ATOM 572 O LYS A 41 2.335 2.268 13.891 1.00 33.13 O ATOM 573 CB LYS A 41 1.309 5.272 14.138 1.00 34.50 C ATOM 574 CG LYS A 41 -0.014 4.549 14.351 1.00 1.43 C ATOM 575 CD LYS A 41 -1.185 5.333 13.778 1.00 71.31 C ATOM 576 CE LYS A 41 -1.219 5.273 12.259 1.00 30.25 C ATOM 577 NZ LYS A 41 -1.574 3.913 11.770 1.00 12.43 N ATOM 0 H LYS A 41 3.568 6.309 14.350 1.00 44.14 H new ATOM 0 HA LYS A 41 2.257 4.121 15.684 1.00 0.32 H new ATOM 0 HB2 LYS A 41 1.253 6.257 14.600 1.00 34.50 H new ATOM 0 HB3 LYS A 41 1.459 5.429 13.070 1.00 34.50 H new ATOM 0 HG2 LYS A 41 0.029 3.566 13.882 1.00 1.43 H new ATOM 0 HG3 LYS A 41 -0.172 4.387 15.417 1.00 1.43 H new ATOM 0 HD2 LYS A 41 -2.118 4.936 14.178 1.00 71.31 H new ATOM 0 HD3 LYS A 41 -1.118 6.373 14.099 1.00 71.31 H new ATOM 0 HE2 LYS A 41 -1.943 5.996 11.882 1.00 30.25 H new ATOM 0 HE3 LYS A 41 -0.246 5.560 11.862 1.00 30.25 H new ATOM 0 HZ1 LYS A 41 -1.835 3.963 10.765 1.00 12.43 H new ATOM 0 HZ2 LYS A 41 -0.758 3.279 11.884 1.00 12.43 H new ATOM 0 HZ3 LYS A 41 -2.377 3.545 12.319 1.00 12.43 H new ATOM 591 N ASP A 42 3.862 3.596 12.910 1.00 74.41 N ATOM 592 CA ASP A 42 4.301 2.584 11.955 1.00 64.52 C ATOM 593 C ASP A 42 5.188 1.540 12.631 1.00 1.43 C ATOM 594 O ASP A 42 5.096 0.352 12.332 1.00 12.32 O ATOM 595 CB ASP A 42 5.051 3.244 10.792 1.00 10.24 C ATOM 596 CG ASP A 42 5.430 2.263 9.700 1.00 63.41 C ATOM 597 OD1 ASP A 42 4.546 1.884 8.899 1.00 45.42 O ATOM 598 OD2 ASP A 42 6.618 1.895 9.608 1.00 1.21 O ATOM 0 H ASP A 42 4.358 4.484 12.837 1.00 74.41 H new ATOM 0 HA ASP A 42 3.418 2.078 11.566 1.00 64.52 H new ATOM 0 HB2 ASP A 42 4.429 4.031 10.366 1.00 10.24 H new ATOM 0 HB3 ASP A 42 5.954 3.722 11.173 1.00 10.24 H new ATOM 603 N VAL A 43 6.032 1.988 13.556 1.00 4.43 N ATOM 604 CA VAL A 43 6.936 1.087 14.264 1.00 12.33 C ATOM 605 C VAL A 43 6.167 0.120 15.165 1.00 24.42 C ATOM 606 O VAL A 43 6.506 -1.061 15.257 1.00 11.35 O ATOM 607 CB VAL A 43 7.975 1.868 15.101 1.00 33.11 C ATOM 608 CG1 VAL A 43 8.854 0.918 15.900 1.00 44.32 C ATOM 609 CG2 VAL A 43 8.834 2.747 14.204 1.00 13.20 C ATOM 0 H VAL A 43 6.109 2.967 13.832 1.00 4.43 H new ATOM 0 HA VAL A 43 7.465 0.511 13.505 1.00 12.33 H new ATOM 0 HB VAL A 43 7.432 2.505 15.800 1.00 33.11 H new ATOM 0 HG11 VAL A 43 9.576 1.492 16.480 1.00 44.32 H new ATOM 0 HG12 VAL A 43 8.233 0.328 16.575 1.00 44.32 H new ATOM 0 HG13 VAL A 43 9.383 0.252 15.219 1.00 44.32 H new ATOM 0 HG21 VAL A 43 9.559 3.289 14.812 1.00 13.20 H new ATOM 0 HG22 VAL A 43 9.360 2.124 13.480 1.00 13.20 H new ATOM 0 HG23 VAL A 43 8.199 3.459 13.676 1.00 13.20 H new ATOM 619 N LEU A 44 5.112 0.607 15.805 1.00 43.25 N ATOM 620 CA LEU A 44 4.328 -0.230 16.708 1.00 71.41 C ATOM 621 C LEU A 44 3.095 -0.798 16.009 1.00 13.22 C ATOM 622 O LEU A 44 2.125 -1.179 16.659 1.00 70.20 O ATOM 623 CB LEU A 44 3.938 0.552 17.978 1.00 3.42 C ATOM 624 CG LEU A 44 3.305 1.937 17.771 1.00 44.12 C ATOM 625 CD1 LEU A 44 1.851 1.834 17.333 1.00 13.45 C ATOM 626 CD2 LEU A 44 3.412 2.756 19.048 1.00 51.14 C ATOM 0 H LEU A 44 4.780 1.568 15.718 1.00 43.25 H new ATOM 0 HA LEU A 44 4.950 -1.073 17.008 1.00 71.41 H new ATOM 0 HB2 LEU A 44 3.241 -0.058 18.552 1.00 3.42 H new ATOM 0 HB3 LEU A 44 4.832 0.675 18.589 1.00 3.42 H new ATOM 0 HG LEU A 44 3.855 2.437 16.973 1.00 44.12 H new ATOM 0 HD11 LEU A 44 1.440 2.834 17.197 1.00 13.45 H new ATOM 0 HD12 LEU A 44 1.792 1.287 16.392 1.00 13.45 H new ATOM 0 HD13 LEU A 44 1.278 1.307 18.095 1.00 13.45 H new ATOM 0 HD21 LEU A 44 2.961 3.736 18.891 1.00 51.14 H new ATOM 0 HD22 LEU A 44 2.891 2.241 19.855 1.00 51.14 H new ATOM 0 HD23 LEU A 44 4.462 2.879 19.315 1.00 51.14 H new ATOM 638 N ASP A 45 3.146 -0.878 14.685 1.00 11.23 N ATOM 639 CA ASP A 45 2.013 -1.377 13.917 1.00 10.43 C ATOM 640 C ASP A 45 1.803 -2.869 14.154 1.00 11.32 C ATOM 641 O ASP A 45 0.687 -3.312 14.442 1.00 64.53 O ATOM 642 CB ASP A 45 2.208 -1.117 12.423 1.00 12.43 C ATOM 643 CG ASP A 45 0.996 -1.527 11.613 1.00 21.23 C ATOM 644 OD1 ASP A 45 0.004 -0.765 11.596 1.00 30.23 O ATOM 645 OD2 ASP A 45 1.019 -2.613 10.994 1.00 43.40 O ATOM 0 H ASP A 45 3.954 -0.606 14.124 1.00 11.23 H new ATOM 0 HA ASP A 45 1.128 -0.840 14.257 1.00 10.43 H new ATOM 0 HB2 ASP A 45 2.410 -0.058 12.263 1.00 12.43 H new ATOM 0 HB3 ASP A 45 3.082 -1.665 12.071 1.00 12.43 H new ATOM 650 N SER A 46 2.877 -3.641 14.050 1.00 3.13 N ATOM 651 CA SER A 46 2.788 -5.084 14.196 1.00 41.33 C ATOM 652 C SER A 46 2.869 -5.491 15.668 1.00 51.45 C ATOM 653 O SER A 46 3.875 -6.026 16.134 1.00 42.30 O ATOM 654 CB SER A 46 3.885 -5.779 13.382 1.00 25.11 C ATOM 655 OG SER A 46 3.650 -7.176 13.286 1.00 74.25 O ATOM 0 H SER A 46 3.817 -3.291 13.865 1.00 3.13 H new ATOM 0 HA SER A 46 1.820 -5.403 13.810 1.00 41.33 H new ATOM 0 HB2 SER A 46 3.929 -5.346 12.383 1.00 25.11 H new ATOM 0 HB3 SER A 46 4.854 -5.602 13.849 1.00 25.11 H new ATOM 0 HG SER A 46 4.364 -7.593 12.760 1.00 74.25 H new ATOM 661 N VAL A 47 1.814 -5.174 16.406 1.00 4.20 N ATOM 662 CA VAL A 47 1.642 -5.674 17.762 1.00 63.33 C ATOM 663 C VAL A 47 0.525 -6.712 17.761 1.00 63.34 C ATOM 664 O VAL A 47 0.487 -7.624 18.588 1.00 54.44 O ATOM 665 CB VAL A 47 1.295 -4.539 18.758 1.00 72.20 C ATOM 666 CG1 VAL A 47 1.115 -5.082 20.169 1.00 34.22 C ATOM 667 CG2 VAL A 47 2.373 -3.467 18.742 1.00 71.23 C ATOM 0 H VAL A 47 1.059 -4.568 16.085 1.00 4.20 H new ATOM 0 HA VAL A 47 2.583 -6.118 18.087 1.00 63.33 H new ATOM 0 HB VAL A 47 0.352 -4.094 18.441 1.00 72.20 H new ATOM 0 HG11 VAL A 47 0.872 -4.263 20.846 1.00 34.22 H new ATOM 0 HG12 VAL A 47 0.305 -5.812 20.177 1.00 34.22 H new ATOM 0 HG13 VAL A 47 2.038 -5.561 20.495 1.00 34.22 H new ATOM 0 HG21 VAL A 47 2.112 -2.678 19.448 1.00 71.23 H new ATOM 0 HG22 VAL A 47 3.328 -3.907 19.027 1.00 71.23 H new ATOM 0 HG23 VAL A 47 2.452 -3.046 17.740 1.00 71.23 H new ATOM 677 N LEU A 48 -0.367 -6.572 16.793 1.00 70.13 N ATOM 678 CA LEU A 48 -1.487 -7.481 16.639 1.00 50.34 C ATOM 679 C LEU A 48 -1.104 -8.612 15.698 1.00 24.20 C ATOM 680 O LEU A 48 -0.927 -9.748 16.179 1.00 22.33 O ATOM 681 CB LEU A 48 -2.725 -6.743 16.108 1.00 71.14 C ATOM 682 CG LEU A 48 -3.353 -5.714 17.061 1.00 72.24 C ATOM 683 CD1 LEU A 48 -2.498 -4.457 17.167 1.00 50.50 C ATOM 684 CD2 LEU A 48 -4.761 -5.358 16.607 1.00 65.41 C ATOM 685 OXT LEU A 48 -0.939 -8.349 14.489 1.00 0.00 O ATOM 0 H LEU A 48 -0.334 -5.828 16.096 1.00 70.13 H new ATOM 0 HA LEU A 48 -1.735 -7.894 17.617 1.00 50.34 H new ATOM 0 HB2 LEU A 48 -2.452 -6.234 15.184 1.00 71.14 H new ATOM 0 HB3 LEU A 48 -3.483 -7.483 15.852 1.00 71.14 H new ATOM 0 HG LEU A 48 -3.405 -6.168 18.051 1.00 72.24 H new ATOM 0 HD11 LEU A 48 -2.972 -3.751 17.849 1.00 50.50 H new ATOM 0 HD12 LEU A 48 -1.510 -4.720 17.546 1.00 50.50 H new ATOM 0 HD13 LEU A 48 -2.399 -4.000 16.182 1.00 50.50 H new ATOM 0 HD21 LEU A 48 -5.191 -4.628 17.293 1.00 65.41 H new ATOM 0 HD22 LEU A 48 -4.723 -4.934 15.603 1.00 65.41 H new ATOM 0 HD23 LEU A 48 -5.379 -6.256 16.599 1.00 65.41 H new TER 697 LEU A 48