USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=12 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+ 143:sc= 0.0618 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0242 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 167:sc= -0.0112 (180deg=-0.183) USER MOD Single : A 12 LYS NZ :NH3+ -143:sc= 0.809 (180deg=-0.681) USER MOD Single : A 13 LYS NZ :NH3+ -140:sc= -1.57 (180deg=-4.1!) USER MOD Single : A 20 LYS NZ :NH3+ 142:sc= 1.23 (180deg=0.928) USER MOD Single : A 23 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0649) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 167:sc= -0.0738 (180deg=-0.372) USER MOD Single : A 38 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ -177:sc= 1.18 (180deg=1.16) USER MOD Single : A 46 SER OG : rot 92:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 8.787 60.360 7.842 1.00 64.35 N ATOM 2 CA SER A 1 9.907 59.421 8.026 1.00 1.54 C ATOM 3 C SER A 1 10.311 58.820 6.687 1.00 73.22 C ATOM 4 O SER A 1 9.468 58.630 5.810 1.00 32.44 O ATOM 5 CB SER A 1 9.492 58.315 8.995 1.00 12.33 C ATOM 6 OG SER A 1 9.027 58.861 10.219 1.00 42.42 O ATOM 0 H1 SER A 1 8.136 60.287 8.650 1.00 64.35 H new ATOM 0 H2 SER A 1 9.155 61.331 7.780 1.00 64.35 H new ATOM 0 H3 SER A 1 8.278 60.126 6.966 1.00 64.35 H new ATOM 0 HA SER A 1 10.761 59.957 8.439 1.00 1.54 H new ATOM 0 HB2 SER A 1 8.709 57.706 8.544 1.00 12.33 H new ATOM 0 HB3 SER A 1 10.339 57.656 9.185 1.00 12.33 H new ATOM 0 HG SER A 1 8.765 58.135 10.823 1.00 42.42 H new ATOM 14 N SER A 2 11.600 58.541 6.525 1.00 13.05 N ATOM 15 CA SER A 2 12.103 57.938 5.300 1.00 2.22 C ATOM 16 C SER A 2 11.449 56.581 5.066 1.00 51.51 C ATOM 17 O SER A 2 11.620 55.652 5.858 1.00 3.13 O ATOM 18 CB SER A 2 13.625 57.793 5.368 1.00 33.23 C ATOM 19 OG SER A 2 14.242 59.047 5.621 1.00 65.42 O ATOM 0 H SER A 2 12.315 58.724 7.229 1.00 13.05 H new ATOM 0 HA SER A 2 11.852 58.590 4.463 1.00 2.22 H new ATOM 0 HB2 SER A 2 13.892 57.086 6.154 1.00 33.23 H new ATOM 0 HB3 SER A 2 13.998 57.382 4.430 1.00 33.23 H new ATOM 0 HG SER A 2 15.214 58.931 5.662 1.00 65.42 H new ATOM 25 N LEU A 3 10.702 56.472 3.972 1.00 2.22 N ATOM 26 CA LEU A 3 9.972 55.248 3.650 1.00 11.32 C ATOM 27 C LEU A 3 10.880 54.198 3.014 1.00 51.11 C ATOM 28 O LEU A 3 10.414 53.270 2.354 1.00 44.04 O ATOM 29 CB LEU A 3 8.776 55.566 2.744 1.00 20.11 C ATOM 30 CG LEU A 3 9.041 56.543 1.589 1.00 44.33 C ATOM 31 CD1 LEU A 3 9.853 55.891 0.478 1.00 25.14 C ATOM 32 CD2 LEU A 3 7.725 57.072 1.045 1.00 55.32 C ATOM 0 H LEU A 3 10.585 57.221 3.289 1.00 2.22 H new ATOM 0 HA LEU A 3 9.599 54.824 4.583 1.00 11.32 H new ATOM 0 HB2 LEU A 3 8.406 54.631 2.324 1.00 20.11 H new ATOM 0 HB3 LEU A 3 7.977 55.975 3.362 1.00 20.11 H new ATOM 0 HG LEU A 3 9.628 57.375 1.979 1.00 44.33 H new ATOM 0 HD11 LEU A 3 10.021 56.613 -0.322 1.00 25.14 H new ATOM 0 HD12 LEU A 3 10.813 55.560 0.875 1.00 25.14 H new ATOM 0 HD13 LEU A 3 9.308 55.033 0.084 1.00 25.14 H new ATOM 0 HD21 LEU A 3 7.922 57.764 0.226 1.00 55.32 H new ATOM 0 HD22 LEU A 3 7.122 56.241 0.680 1.00 55.32 H new ATOM 0 HD23 LEU A 3 7.186 57.591 1.838 1.00 55.32 H new ATOM 44 N LEU A 4 12.180 54.350 3.232 1.00 44.04 N ATOM 45 CA LEU A 4 13.158 53.364 2.802 1.00 1.45 C ATOM 46 C LEU A 4 13.096 52.156 3.733 1.00 44.43 C ATOM 47 O LEU A 4 12.189 52.062 4.560 1.00 42.04 O ATOM 48 CB LEU A 4 14.574 53.961 2.790 1.00 5.23 C ATOM 49 CG LEU A 4 14.864 54.989 1.682 1.00 5.45 C ATOM 50 CD1 LEU A 4 14.473 54.438 0.318 1.00 40.13 C ATOM 51 CD2 LEU A 4 14.156 56.312 1.949 1.00 61.34 C ATOM 0 H LEU A 4 12.583 55.156 3.709 1.00 44.04 H new ATOM 0 HA LEU A 4 12.922 53.052 1.785 1.00 1.45 H new ATOM 0 HB2 LEU A 4 14.755 54.435 3.755 1.00 5.23 H new ATOM 0 HB3 LEU A 4 15.290 53.145 2.697 1.00 5.23 H new ATOM 0 HG LEU A 4 15.937 55.180 1.683 1.00 5.45 H new ATOM 0 HD11 LEU A 4 14.687 55.182 -0.450 1.00 40.13 H new ATOM 0 HD12 LEU A 4 15.044 53.532 0.114 1.00 40.13 H new ATOM 0 HD13 LEU A 4 13.408 54.205 0.311 1.00 40.13 H new ATOM 0 HD21 LEU A 4 14.383 57.014 1.147 1.00 61.34 H new ATOM 0 HD22 LEU A 4 13.080 56.146 1.993 1.00 61.34 H new ATOM 0 HD23 LEU A 4 14.499 56.723 2.899 1.00 61.34 H new ATOM 63 N GLU A 5 14.074 51.261 3.639 1.00 13.32 N ATOM 64 CA GLU A 5 14.045 50.004 4.396 1.00 42.21 C ATOM 65 C GLU A 5 14.117 50.233 5.915 1.00 14.43 C ATOM 66 O GLU A 5 14.019 49.285 6.697 1.00 3.35 O ATOM 67 CB GLU A 5 15.196 49.096 3.959 1.00 35.01 C ATOM 68 CG GLU A 5 15.198 48.768 2.472 1.00 61.30 C ATOM 69 CD GLU A 5 13.889 48.163 2.005 1.00 72.34 C ATOM 70 OE1 GLU A 5 13.400 47.218 2.650 1.00 31.13 O ATOM 71 OE2 GLU A 5 13.340 48.641 0.986 1.00 24.31 O ATOM 0 H GLU A 5 14.897 51.378 3.048 1.00 13.32 H new ATOM 0 HA GLU A 5 13.091 49.524 4.179 1.00 42.21 H new ATOM 0 HB2 GLU A 5 16.141 49.575 4.216 1.00 35.01 H new ATOM 0 HB3 GLU A 5 15.146 48.166 4.525 1.00 35.01 H new ATOM 0 HG2 GLU A 5 15.397 49.677 1.904 1.00 61.30 H new ATOM 0 HG3 GLU A 5 16.011 48.074 2.258 1.00 61.30 H new ATOM 78 N LYS A 6 14.289 51.486 6.329 1.00 73.23 N ATOM 79 CA LYS A 6 14.333 51.829 7.749 1.00 2.34 C ATOM 80 C LYS A 6 12.934 52.127 8.279 1.00 0.41 C ATOM 81 O LYS A 6 12.712 52.143 9.489 1.00 54.05 O ATOM 82 CB LYS A 6 15.249 53.038 8.003 1.00 40.13 C ATOM 83 CG LYS A 6 16.740 52.718 7.980 1.00 55.33 C ATOM 84 CD LYS A 6 17.232 52.342 6.593 1.00 55.04 C ATOM 85 CE LYS A 6 17.112 53.499 5.616 1.00 52.51 C ATOM 86 NZ LYS A 6 17.962 54.653 6.005 1.00 60.02 N ATOM 0 H LYS A 6 14.400 52.282 5.701 1.00 73.23 H new ATOM 0 HA LYS A 6 14.739 50.967 8.279 1.00 2.34 H new ATOM 0 HB2 LYS A 6 15.042 53.799 7.251 1.00 40.13 H new ATOM 0 HB3 LYS A 6 14.998 53.471 8.971 1.00 40.13 H new ATOM 0 HG2 LYS A 6 17.299 53.582 8.339 1.00 55.33 H new ATOM 0 HG3 LYS A 6 16.943 51.898 8.669 1.00 55.33 H new ATOM 0 HD2 LYS A 6 18.273 52.023 6.651 1.00 55.04 H new ATOM 0 HD3 LYS A 6 16.658 51.493 6.222 1.00 55.04 H new ATOM 0 HE2 LYS A 6 17.395 53.161 4.619 1.00 52.51 H new ATOM 0 HE3 LYS A 6 16.071 53.819 5.561 1.00 52.51 H new ATOM 0 HZ1 LYS A 6 18.022 55.323 5.212 1.00 60.02 H new ATOM 0 HZ2 LYS A 6 17.544 55.130 6.829 1.00 60.02 H new ATOM 0 HZ3 LYS A 6 18.916 54.316 6.247 1.00 60.02 H new ATOM 100 N GLY A 7 11.996 52.359 7.370 1.00 51.21 N ATOM 101 CA GLY A 7 10.634 52.671 7.767 1.00 74.14 C ATOM 102 C GLY A 7 9.638 51.732 7.124 1.00 75.52 C ATOM 103 O GLY A 7 8.708 51.251 7.774 1.00 65.02 O ATOM 0 H GLY A 7 12.153 52.337 6.362 1.00 51.21 H new ATOM 0 HA2 GLY A 7 10.547 52.608 8.852 1.00 74.14 H new ATOM 0 HA3 GLY A 7 10.399 53.698 7.488 1.00 74.14 H new ATOM 107 N LEU A 8 9.832 51.481 5.840 1.00 33.34 N ATOM 108 CA LEU A 8 9.016 50.535 5.104 1.00 72.52 C ATOM 109 C LEU A 8 9.889 49.374 4.655 1.00 52.42 C ATOM 110 O LEU A 8 10.667 49.501 3.710 1.00 54.41 O ATOM 111 CB LEU A 8 8.364 51.208 3.893 1.00 14.31 C ATOM 112 CG LEU A 8 7.479 50.298 3.036 1.00 4.12 C ATOM 113 CD1 LEU A 8 6.246 49.852 3.812 1.00 60.44 C ATOM 114 CD2 LEU A 8 7.079 51.003 1.749 1.00 31.52 C ATOM 0 H LEU A 8 10.559 51.927 5.281 1.00 33.34 H new ATOM 0 HA LEU A 8 8.220 50.167 5.752 1.00 72.52 H new ATOM 0 HB2 LEU A 8 7.762 52.046 4.244 1.00 14.31 H new ATOM 0 HB3 LEU A 8 9.150 51.622 3.261 1.00 14.31 H new ATOM 0 HG LEU A 8 8.054 49.409 2.777 1.00 4.12 H new ATOM 0 HD11 LEU A 8 5.633 49.207 3.182 1.00 60.44 H new ATOM 0 HD12 LEU A 8 6.555 49.303 4.702 1.00 60.44 H new ATOM 0 HD13 LEU A 8 5.666 50.726 4.108 1.00 60.44 H new ATOM 0 HD21 LEU A 8 6.451 50.342 1.152 1.00 31.52 H new ATOM 0 HD22 LEU A 8 6.526 51.911 1.988 1.00 31.52 H new ATOM 0 HD23 LEU A 8 7.974 51.262 1.183 1.00 31.52 H new ATOM 126 N ASP A 9 9.776 48.255 5.346 1.00 3.05 N ATOM 127 CA ASP A 9 10.631 47.113 5.067 1.00 1.12 C ATOM 128 C ASP A 9 10.102 46.301 3.899 1.00 32.20 C ATOM 129 O ASP A 9 8.981 45.785 3.937 1.00 63.12 O ATOM 130 CB ASP A 9 10.765 46.209 6.292 1.00 71.01 C ATOM 131 CG ASP A 9 11.600 44.973 5.999 1.00 54.43 C ATOM 132 OD1 ASP A 9 11.041 43.973 5.492 1.00 43.20 O ATOM 133 OD2 ASP A 9 12.819 44.994 6.277 1.00 21.10 O ATOM 0 H ASP A 9 9.105 48.111 6.101 1.00 3.05 H new ATOM 0 HA ASP A 9 11.614 47.507 4.808 1.00 1.12 H new ATOM 0 HB2 ASP A 9 11.221 46.770 7.108 1.00 71.01 H new ATOM 0 HB3 ASP A 9 9.774 45.905 6.629 1.00 71.01 H new ATOM 138 N GLY A 10 10.910 46.212 2.861 1.00 42.11 N ATOM 139 CA GLY A 10 10.627 45.313 1.773 1.00 31.23 C ATOM 140 C GLY A 10 11.673 44.225 1.720 1.00 4.14 C ATOM 141 O GLY A 10 11.520 43.227 1.020 1.00 22.12 O ATOM 0 H GLY A 10 11.767 46.754 2.753 1.00 42.11 H new ATOM 0 HA2 GLY A 10 9.638 44.873 1.901 1.00 31.23 H new ATOM 0 HA3 GLY A 10 10.612 45.861 0.831 1.00 31.23 H new ATOM 145 N ALA A 11 12.740 44.431 2.489 1.00 0.52 N ATOM 146 CA ALA A 11 13.865 43.508 2.542 1.00 1.12 C ATOM 147 C ALA A 11 13.440 42.100 2.944 1.00 42.43 C ATOM 148 O ALA A 11 13.899 41.119 2.357 1.00 12.14 O ATOM 149 CB ALA A 11 14.925 44.031 3.500 1.00 22.42 C ATOM 0 H ALA A 11 12.846 45.246 3.093 1.00 0.52 H new ATOM 0 HA ALA A 11 14.281 43.444 1.537 1.00 1.12 H new ATOM 0 HB1 ALA A 11 15.762 43.334 3.532 1.00 22.42 H new ATOM 0 HB2 ALA A 11 15.277 45.004 3.157 1.00 22.42 H new ATOM 0 HB3 ALA A 11 14.497 44.130 4.497 1.00 22.42 H new ATOM 155 N LYS A 12 12.566 41.989 3.938 1.00 43.20 N ATOM 156 CA LYS A 12 12.135 40.676 4.407 1.00 63.01 C ATOM 157 C LYS A 12 11.127 40.078 3.432 1.00 65.41 C ATOM 158 O LYS A 12 11.094 38.868 3.207 1.00 30.02 O ATOM 159 CB LYS A 12 11.501 40.754 5.804 1.00 40.10 C ATOM 160 CG LYS A 12 12.277 41.572 6.827 1.00 13.14 C ATOM 161 CD LYS A 12 13.747 41.201 6.870 1.00 44.11 C ATOM 162 CE LYS A 12 14.479 41.943 7.979 1.00 71.41 C ATOM 163 NZ LYS A 12 14.187 43.406 7.976 1.00 3.23 N ATOM 0 H LYS A 12 12.147 42.779 4.429 1.00 43.20 H new ATOM 0 HA LYS A 12 13.020 40.042 4.465 1.00 63.01 H new ATOM 0 HB2 LYS A 12 10.501 41.177 5.708 1.00 40.10 H new ATOM 0 HB3 LYS A 12 11.382 39.741 6.188 1.00 40.10 H new ATOM 0 HG2 LYS A 12 12.179 42.632 6.590 1.00 13.14 H new ATOM 0 HG3 LYS A 12 11.839 41.424 7.814 1.00 13.14 H new ATOM 0 HD2 LYS A 12 13.847 40.126 7.022 1.00 44.11 H new ATOM 0 HD3 LYS A 12 14.209 41.431 5.910 1.00 44.11 H new ATOM 0 HE2 LYS A 12 14.195 41.521 8.943 1.00 71.41 H new ATOM 0 HE3 LYS A 12 15.552 41.790 7.868 1.00 71.41 H new ATOM 0 HZ1 LYS A 12 15.047 43.932 8.231 1.00 3.23 H new ATOM 0 HZ2 LYS A 12 13.873 43.695 7.028 1.00 3.23 H new ATOM 0 HZ3 LYS A 12 13.437 43.612 8.667 1.00 3.23 H new ATOM 177 N LYS A 13 10.319 40.944 2.837 1.00 65.12 N ATOM 178 CA LYS A 13 9.244 40.514 1.952 1.00 23.02 C ATOM 179 C LYS A 13 9.781 40.068 0.593 1.00 20.30 C ATOM 180 O LYS A 13 9.282 39.107 0.004 1.00 33.50 O ATOM 181 CB LYS A 13 8.234 41.650 1.766 1.00 23.41 C ATOM 182 CG LYS A 13 7.559 42.077 3.058 1.00 54.23 C ATOM 183 CD LYS A 13 6.606 43.248 2.852 1.00 31.23 C ATOM 184 CE LYS A 13 5.333 42.852 2.106 1.00 41.11 C ATOM 185 NZ LYS A 13 5.561 42.598 0.656 1.00 53.50 N ATOM 0 H LYS A 13 10.388 41.955 2.952 1.00 65.12 H new ATOM 0 HA LYS A 13 8.751 39.659 2.415 1.00 23.02 H new ATOM 0 HB2 LYS A 13 8.742 42.510 1.329 1.00 23.41 H new ATOM 0 HB3 LYS A 13 7.471 41.335 1.054 1.00 23.41 H new ATOM 0 HG2 LYS A 13 7.009 41.233 3.475 1.00 54.23 H new ATOM 0 HG3 LYS A 13 8.319 42.354 3.788 1.00 54.23 H new ATOM 0 HD2 LYS A 13 6.338 43.667 3.822 1.00 31.23 H new ATOM 0 HD3 LYS A 13 7.118 44.033 2.296 1.00 31.23 H new ATOM 0 HE2 LYS A 13 4.914 41.956 2.564 1.00 41.11 H new ATOM 0 HE3 LYS A 13 4.592 43.644 2.218 1.00 41.11 H new ATOM 0 HZ1 LYS A 13 4.769 42.989 0.106 1.00 53.50 H new ATOM 0 HZ2 LYS A 13 6.447 43.054 0.359 1.00 53.50 H new ATOM 0 HZ3 LYS A 13 5.626 41.574 0.489 1.00 53.50 H new ATOM 199 N ALA A 14 10.800 40.766 0.103 1.00 51.43 N ATOM 200 CA ALA A 14 11.374 40.477 -1.207 1.00 74.12 C ATOM 201 C ALA A 14 12.152 39.169 -1.198 1.00 33.41 C ATOM 202 O ALA A 14 11.942 38.309 -2.053 1.00 21.31 O ATOM 203 CB ALA A 14 12.273 41.621 -1.655 1.00 12.31 C ATOM 0 H ALA A 14 11.247 41.539 0.596 1.00 51.43 H new ATOM 0 HA ALA A 14 10.552 40.372 -1.915 1.00 74.12 H new ATOM 0 HB1 ALA A 14 12.694 41.391 -2.634 1.00 12.31 H new ATOM 0 HB2 ALA A 14 11.689 42.539 -1.718 1.00 12.31 H new ATOM 0 HB3 ALA A 14 13.080 41.753 -0.935 1.00 12.31 H new ATOM 209 N VAL A 15 13.032 39.009 -0.211 1.00 12.01 N ATOM 210 CA VAL A 15 13.891 37.827 -0.134 1.00 14.32 C ATOM 211 C VAL A 15 13.070 36.569 0.156 1.00 43.01 C ATOM 212 O VAL A 15 13.501 35.449 -0.110 1.00 4.41 O ATOM 213 CB VAL A 15 14.993 37.997 0.936 1.00 31.11 C ATOM 214 CG1 VAL A 15 14.408 37.981 2.341 1.00 63.11 C ATOM 215 CG2 VAL A 15 16.073 36.933 0.781 1.00 71.40 C ATOM 0 H VAL A 15 13.169 39.680 0.545 1.00 12.01 H new ATOM 0 HA VAL A 15 14.372 37.715 -1.106 1.00 14.32 H new ATOM 0 HB VAL A 15 15.456 38.972 0.782 1.00 31.11 H new ATOM 0 HG11 VAL A 15 15.209 38.103 3.070 1.00 63.11 H new ATOM 0 HG12 VAL A 15 13.694 38.797 2.447 1.00 63.11 H new ATOM 0 HG13 VAL A 15 13.902 37.031 2.514 1.00 63.11 H new ATOM 0 HG21 VAL A 15 16.836 37.075 1.546 1.00 71.40 H new ATOM 0 HG22 VAL A 15 15.628 35.944 0.892 1.00 71.40 H new ATOM 0 HG23 VAL A 15 16.528 37.018 -0.206 1.00 71.40 H new ATOM 225 N GLY A 16 11.875 36.763 0.699 1.00 43.25 N ATOM 226 CA GLY A 16 10.999 35.646 0.965 1.00 3.23 C ATOM 227 C GLY A 16 10.220 35.230 -0.264 1.00 52.54 C ATOM 228 O GLY A 16 9.511 34.221 -0.245 1.00 54.43 O ATOM 0 H GLY A 16 11.500 37.675 0.959 1.00 43.25 H new ATOM 0 HA2 GLY A 16 11.587 34.802 1.324 1.00 3.23 H new ATOM 0 HA3 GLY A 16 10.304 35.912 1.762 1.00 3.23 H new ATOM 232 N GLY A 17 10.345 36.010 -1.331 1.00 25.02 N ATOM 233 CA GLY A 17 9.635 35.719 -2.557 1.00 22.23 C ATOM 234 C GLY A 17 8.152 35.972 -2.428 1.00 24.12 C ATOM 235 O GLY A 17 7.667 37.068 -2.706 1.00 65.23 O ATOM 0 H GLY A 17 10.931 36.844 -1.366 1.00 25.02 H new ATOM 0 HA2 GLY A 17 10.038 36.332 -3.363 1.00 22.23 H new ATOM 0 HA3 GLY A 17 9.802 34.678 -2.834 1.00 22.23 H new ATOM 239 N LEU A 18 7.438 34.958 -1.980 1.00 64.41 N ATOM 240 CA LEU A 18 6.000 35.039 -1.816 1.00 0.45 C ATOM 241 C LEU A 18 5.648 35.320 -0.358 1.00 72.30 C ATOM 242 O LEU A 18 4.550 35.012 0.099 1.00 4.32 O ATOM 243 CB LEU A 18 5.339 33.736 -2.273 1.00 1.55 C ATOM 244 CG LEU A 18 5.747 32.469 -1.506 1.00 50.25 C ATOM 245 CD1 LEU A 18 4.666 31.411 -1.627 1.00 1.24 C ATOM 246 CD2 LEU A 18 7.065 31.916 -2.035 1.00 72.03 C ATOM 0 H LEU A 18 7.838 34.056 -1.720 1.00 64.41 H new ATOM 0 HA LEU A 18 5.627 35.857 -2.432 1.00 0.45 H new ATOM 0 HB2 LEU A 18 4.258 33.853 -2.193 1.00 1.55 H new ATOM 0 HB3 LEU A 18 5.567 33.587 -3.328 1.00 1.55 H new ATOM 0 HG LEU A 18 5.875 32.736 -0.457 1.00 50.25 H new ATOM 0 HD11 LEU A 18 4.968 30.518 -1.079 1.00 1.24 H new ATOM 0 HD12 LEU A 18 3.734 31.794 -1.212 1.00 1.24 H new ATOM 0 HD13 LEU A 18 4.519 31.160 -2.677 1.00 1.24 H new ATOM 0 HD21 LEU A 18 7.334 31.019 -1.477 1.00 72.03 H new ATOM 0 HD22 LEU A 18 6.958 31.668 -3.091 1.00 72.03 H new ATOM 0 HD23 LEU A 18 7.848 32.665 -1.916 1.00 72.03 H new ATOM 258 N GLY A 19 6.591 35.913 0.366 1.00 62.24 N ATOM 259 CA GLY A 19 6.363 36.228 1.763 1.00 74.44 C ATOM 260 C GLY A 19 7.079 35.273 2.693 1.00 43.53 C ATOM 261 O GLY A 19 6.894 35.330 3.907 1.00 33.32 O ATOM 0 H GLY A 19 7.509 36.181 0.010 1.00 62.24 H new ATOM 0 HA2 GLY A 19 6.698 37.246 1.963 1.00 74.44 H new ATOM 0 HA3 GLY A 19 5.293 36.199 1.970 1.00 74.44 H new ATOM 265 N LYS A 20 7.877 34.382 2.105 1.00 1.21 N ATOM 266 CA LYS A 20 8.700 33.411 2.842 1.00 24.34 C ATOM 267 C LYS A 20 7.860 32.248 3.381 1.00 62.23 C ATOM 268 O LYS A 20 8.404 31.219 3.782 1.00 0.22 O ATOM 269 CB LYS A 20 9.485 34.090 3.978 1.00 71.54 C ATOM 270 CG LYS A 20 10.536 33.197 4.622 1.00 25.22 C ATOM 271 CD LYS A 20 11.322 33.937 5.693 1.00 14.44 C ATOM 272 CE LYS A 20 10.459 34.292 6.895 1.00 33.31 C ATOM 273 NZ LYS A 20 9.947 33.083 7.592 1.00 71.44 N ATOM 0 H LYS A 20 7.974 34.310 1.092 1.00 1.21 H new ATOM 0 HA LYS A 20 9.419 32.999 2.134 1.00 24.34 H new ATOM 0 HB2 LYS A 20 9.972 34.983 3.586 1.00 71.54 H new ATOM 0 HB3 LYS A 20 8.784 34.420 4.744 1.00 71.54 H new ATOM 0 HG2 LYS A 20 10.052 32.325 5.062 1.00 25.22 H new ATOM 0 HG3 LYS A 20 11.220 32.830 3.857 1.00 25.22 H new ATOM 0 HD2 LYS A 20 12.160 33.320 6.018 1.00 14.44 H new ATOM 0 HD3 LYS A 20 11.743 34.848 5.268 1.00 14.44 H new ATOM 0 HE2 LYS A 20 11.041 34.894 7.593 1.00 33.31 H new ATOM 0 HE3 LYS A 20 9.619 34.905 6.569 1.00 33.31 H new ATOM 0 HZ1 LYS A 20 9.952 33.246 8.619 1.00 71.44 H new ATOM 0 HZ2 LYS A 20 8.975 32.886 7.278 1.00 71.44 H new ATOM 0 HZ3 LYS A 20 10.555 32.269 7.368 1.00 71.44 H new ATOM 287 N LEU A 21 6.535 32.395 3.346 1.00 61.03 N ATOM 288 CA LEU A 21 5.620 31.362 3.841 1.00 31.33 C ATOM 289 C LEU A 21 5.799 30.037 3.096 1.00 11.30 C ATOM 290 O LEU A 21 5.462 28.974 3.617 1.00 31.43 O ATOM 291 CB LEU A 21 4.166 31.835 3.738 1.00 74.14 C ATOM 292 CG LEU A 21 3.630 32.596 4.959 1.00 23.32 C ATOM 293 CD1 LEU A 21 4.466 33.831 5.247 1.00 52.13 C ATOM 294 CD2 LEU A 21 2.174 32.983 4.747 1.00 63.34 C ATOM 0 H LEU A 21 6.068 33.224 2.978 1.00 61.03 H new ATOM 0 HA LEU A 21 5.864 31.189 4.889 1.00 31.33 H new ATOM 0 HB2 LEU A 21 4.072 32.477 2.862 1.00 74.14 H new ATOM 0 HB3 LEU A 21 3.531 30.966 3.566 1.00 74.14 H new ATOM 0 HG LEU A 21 3.697 31.934 5.822 1.00 23.32 H new ATOM 0 HD11 LEU A 21 4.062 34.349 6.117 1.00 52.13 H new ATOM 0 HD12 LEU A 21 5.496 33.535 5.447 1.00 52.13 H new ATOM 0 HD13 LEU A 21 4.441 34.497 4.384 1.00 52.13 H new ATOM 0 HD21 LEU A 21 1.810 33.522 5.622 1.00 63.34 H new ATOM 0 HD22 LEU A 21 2.092 33.621 3.867 1.00 63.34 H new ATOM 0 HD23 LEU A 21 1.576 32.084 4.600 1.00 63.34 H new ATOM 306 N GLY A 22 6.341 30.106 1.883 1.00 60.24 N ATOM 307 CA GLY A 22 6.638 28.898 1.135 1.00 42.33 C ATOM 308 C GLY A 22 7.688 28.052 1.831 1.00 44.22 C ATOM 309 O GLY A 22 7.649 26.823 1.780 1.00 55.42 O ATOM 0 H GLY A 22 6.579 30.976 1.406 1.00 60.24 H new ATOM 0 HA2 GLY A 22 5.726 28.315 1.008 1.00 42.33 H new ATOM 0 HA3 GLY A 22 6.987 29.164 0.137 1.00 42.33 H new ATOM 313 N LYS A 23 8.623 28.722 2.494 1.00 21.20 N ATOM 314 CA LYS A 23 9.668 28.041 3.241 1.00 15.32 C ATOM 315 C LYS A 23 9.228 27.814 4.683 1.00 21.21 C ATOM 316 O LYS A 23 9.648 26.848 5.324 1.00 0.23 O ATOM 317 CB LYS A 23 10.968 28.844 3.190 1.00 13.45 C ATOM 318 CG LYS A 23 11.590 28.893 1.804 1.00 50.33 C ATOM 319 CD LYS A 23 11.945 27.499 1.309 1.00 4.10 C ATOM 320 CE LYS A 23 12.589 27.537 -0.070 1.00 74.24 C ATOM 321 NZ LYS A 23 11.656 28.027 -1.122 1.00 44.03 N ATOM 0 H LYS A 23 8.677 29.740 2.528 1.00 21.20 H new ATOM 0 HA LYS A 23 9.849 27.069 2.782 1.00 15.32 H new ATOM 0 HB2 LYS A 23 10.772 29.861 3.529 1.00 13.45 H new ATOM 0 HB3 LYS A 23 11.684 28.408 3.887 1.00 13.45 H new ATOM 0 HG2 LYS A 23 10.895 29.363 1.108 1.00 50.33 H new ATOM 0 HG3 LYS A 23 12.486 29.513 1.827 1.00 50.33 H new ATOM 0 HD2 LYS A 23 12.626 27.025 2.016 1.00 4.10 H new ATOM 0 HD3 LYS A 23 11.045 26.886 1.273 1.00 4.10 H new ATOM 0 HE2 LYS A 23 13.468 28.181 -0.039 1.00 74.24 H new ATOM 0 HE3 LYS A 23 12.936 26.538 -0.333 1.00 74.24 H new ATOM 0 HZ1 LYS A 23 12.101 27.923 -2.056 1.00 44.03 H new ATOM 0 HZ2 LYS A 23 10.777 27.472 -1.093 1.00 44.03 H new ATOM 0 HZ3 LYS A 23 11.438 29.030 -0.953 1.00 44.03 H new ATOM 335 N ASP A 24 8.370 28.703 5.179 1.00 14.21 N ATOM 336 CA ASP A 24 7.789 28.557 6.514 1.00 63.41 C ATOM 337 C ASP A 24 7.061 27.231 6.646 1.00 31.02 C ATOM 338 O ASP A 24 7.114 26.593 7.695 1.00 63.34 O ATOM 339 CB ASP A 24 6.809 29.692 6.820 1.00 30.33 C ATOM 340 CG ASP A 24 7.481 30.921 7.391 1.00 23.25 C ATOM 341 OD1 ASP A 24 7.659 30.987 8.628 1.00 44.24 O ATOM 342 OD2 ASP A 24 7.811 31.840 6.616 1.00 23.20 O ATOM 0 H ASP A 24 8.060 29.534 4.676 1.00 14.21 H new ATOM 0 HA ASP A 24 8.613 28.593 7.227 1.00 63.41 H new ATOM 0 HB2 ASP A 24 6.283 29.965 5.906 1.00 30.33 H new ATOM 0 HB3 ASP A 24 6.059 29.335 7.525 1.00 30.33 H new ATOM 347 N ALA A 25 6.391 26.825 5.573 1.00 61.31 N ATOM 348 CA ALA A 25 5.643 25.573 5.554 1.00 54.41 C ATOM 349 C ALA A 25 6.513 24.389 5.965 1.00 72.15 C ATOM 350 O ALA A 25 6.098 23.560 6.775 1.00 23.44 O ATOM 351 CB ALA A 25 5.048 25.338 4.173 1.00 72.24 C ATOM 0 H ALA A 25 6.351 27.349 4.699 1.00 61.31 H new ATOM 0 HA ALA A 25 4.836 25.657 6.282 1.00 54.41 H new ATOM 0 HB1 ALA A 25 4.492 24.400 4.171 1.00 72.24 H new ATOM 0 HB2 ALA A 25 4.376 26.159 3.922 1.00 72.24 H new ATOM 0 HB3 ALA A 25 5.849 25.286 3.436 1.00 72.24 H new ATOM 357 N VAL A 26 7.720 24.322 5.415 1.00 63.15 N ATOM 358 CA VAL A 26 8.643 23.232 5.712 1.00 23.12 C ATOM 359 C VAL A 26 9.005 23.223 7.195 1.00 2.43 C ATOM 360 O VAL A 26 8.889 22.197 7.871 1.00 74.31 O ATOM 361 CB VAL A 26 9.936 23.350 4.876 1.00 41.22 C ATOM 362 CG1 VAL A 26 10.882 22.197 5.169 1.00 31.33 C ATOM 363 CG2 VAL A 26 9.618 23.412 3.389 1.00 33.31 C ATOM 0 H VAL A 26 8.084 25.013 4.758 1.00 63.15 H new ATOM 0 HA VAL A 26 8.140 22.300 5.454 1.00 23.12 H new ATOM 0 HB VAL A 26 10.431 24.278 5.160 1.00 41.22 H new ATOM 0 HG11 VAL A 26 11.784 22.305 4.567 1.00 31.33 H new ATOM 0 HG12 VAL A 26 11.148 22.204 6.226 1.00 31.33 H new ATOM 0 HG13 VAL A 26 10.393 21.254 4.924 1.00 31.33 H new ATOM 0 HG21 VAL A 26 10.545 23.495 2.822 1.00 33.31 H new ATOM 0 HG22 VAL A 26 9.090 22.506 3.092 1.00 33.31 H new ATOM 0 HG23 VAL A 26 8.990 24.280 3.187 1.00 33.31 H new ATOM 373 N GLU A 27 9.412 24.383 7.695 1.00 43.32 N ATOM 374 CA GLU A 27 9.840 24.521 9.078 1.00 72.20 C ATOM 375 C GLU A 27 8.684 24.263 10.044 1.00 72.42 C ATOM 376 O GLU A 27 8.779 23.411 10.928 1.00 5.11 O ATOM 377 CB GLU A 27 10.407 25.925 9.313 1.00 2.31 C ATOM 378 CG GLU A 27 11.647 26.236 8.488 1.00 31.33 C ATOM 379 CD GLU A 27 12.179 27.633 8.741 1.00 62.01 C ATOM 380 OE1 GLU A 27 12.419 27.979 9.918 1.00 52.33 O ATOM 381 OE2 GLU A 27 12.374 28.391 7.764 1.00 51.24 O ATOM 0 H GLU A 27 9.454 25.248 7.156 1.00 43.32 H new ATOM 0 HA GLU A 27 10.615 23.778 9.267 1.00 72.20 H new ATOM 0 HB2 GLU A 27 9.636 26.660 9.083 1.00 2.31 H new ATOM 0 HB3 GLU A 27 10.649 26.036 10.370 1.00 2.31 H new ATOM 0 HG2 GLU A 27 12.425 25.508 8.718 1.00 31.33 H new ATOM 0 HG3 GLU A 27 11.412 26.127 7.429 1.00 31.33 H new ATOM 388 N ASP A 28 7.587 24.980 9.846 1.00 64.10 N ATOM 389 CA ASP A 28 6.465 24.966 10.782 1.00 50.34 C ATOM 390 C ASP A 28 5.807 23.588 10.867 1.00 4.11 C ATOM 391 O ASP A 28 5.372 23.167 11.940 1.00 14.32 O ATOM 392 CB ASP A 28 5.431 26.022 10.374 1.00 73.45 C ATOM 393 CG ASP A 28 4.263 26.111 11.336 1.00 54.12 C ATOM 394 OD1 ASP A 28 4.484 26.441 12.516 1.00 20.11 O ATOM 395 OD2 ASP A 28 3.116 25.857 10.908 1.00 52.10 O ATOM 0 H ASP A 28 7.447 25.586 9.037 1.00 64.10 H new ATOM 0 HA ASP A 28 6.857 25.202 11.772 1.00 50.34 H new ATOM 0 HB2 ASP A 28 5.919 26.995 10.312 1.00 73.45 H new ATOM 0 HB3 ASP A 28 5.056 25.789 9.377 1.00 73.45 H new ATOM 400 N LEU A 29 5.764 22.878 9.745 1.00 41.34 N ATOM 401 CA LEU A 29 5.093 21.580 9.692 1.00 50.35 C ATOM 402 C LEU A 29 5.798 20.548 10.572 1.00 15.34 C ATOM 403 O LEU A 29 5.153 19.799 11.306 1.00 4.51 O ATOM 404 CB LEU A 29 5.018 21.067 8.249 1.00 0.44 C ATOM 405 CG LEU A 29 4.246 19.759 8.057 1.00 52.02 C ATOM 406 CD1 LEU A 29 2.797 19.926 8.490 1.00 4.30 C ATOM 407 CD2 LEU A 29 4.319 19.313 6.604 1.00 41.12 C ATOM 0 H LEU A 29 6.183 23.175 8.864 1.00 41.34 H new ATOM 0 HA LEU A 29 4.082 21.722 10.074 1.00 50.35 H new ATOM 0 HB2 LEU A 29 4.555 21.837 7.631 1.00 0.44 H new ATOM 0 HB3 LEU A 29 6.033 20.928 7.877 1.00 0.44 H new ATOM 0 HG LEU A 29 4.704 18.991 8.681 1.00 52.02 H new ATOM 0 HD11 LEU A 29 2.264 18.986 8.346 1.00 4.30 H new ATOM 0 HD12 LEU A 29 2.762 20.206 9.543 1.00 4.30 H new ATOM 0 HD13 LEU A 29 2.326 20.706 7.891 1.00 4.30 H new ATOM 0 HD21 LEU A 29 3.766 18.382 6.481 1.00 41.12 H new ATOM 0 HD22 LEU A 29 3.883 20.081 5.965 1.00 41.12 H new ATOM 0 HD23 LEU A 29 5.361 19.156 6.323 1.00 41.12 H new ATOM 419 N GLU A 30 7.121 20.504 10.505 1.00 31.14 N ATOM 420 CA GLU A 30 7.871 19.514 11.269 1.00 14.14 C ATOM 421 C GLU A 30 8.256 20.037 12.647 1.00 30.34 C ATOM 422 O GLU A 30 8.542 19.257 13.556 1.00 61.33 O ATOM 423 CB GLU A 30 9.110 19.068 10.498 1.00 23.44 C ATOM 424 CG GLU A 30 8.774 18.311 9.224 1.00 44.43 C ATOM 425 CD GLU A 30 9.982 17.649 8.599 1.00 61.10 C ATOM 426 OE1 GLU A 30 10.418 16.595 9.112 1.00 34.53 O ATOM 427 OE2 GLU A 30 10.491 18.164 7.586 1.00 43.15 O ATOM 0 H GLU A 30 7.692 21.132 9.939 1.00 31.14 H new ATOM 0 HA GLU A 30 7.221 18.652 11.416 1.00 14.14 H new ATOM 0 HB2 GLU A 30 9.710 19.943 10.247 1.00 23.44 H new ATOM 0 HB3 GLU A 30 9.723 18.435 11.140 1.00 23.44 H new ATOM 0 HG2 GLU A 30 8.023 17.552 9.445 1.00 44.43 H new ATOM 0 HG3 GLU A 30 8.330 18.999 8.505 1.00 44.43 H new ATOM 434 N SER A 31 8.243 21.353 12.811 1.00 72.33 N ATOM 435 CA SER A 31 8.577 21.961 14.092 1.00 13.44 C ATOM 436 C SER A 31 7.483 21.677 15.121 1.00 60.21 C ATOM 437 O SER A 31 7.733 21.681 16.325 1.00 24.13 O ATOM 438 CB SER A 31 8.781 23.470 13.936 1.00 32.10 C ATOM 439 OG SER A 31 9.333 24.044 15.111 1.00 33.10 O ATOM 0 H SER A 31 8.005 22.018 12.075 1.00 72.33 H new ATOM 0 HA SER A 31 9.510 21.521 14.446 1.00 13.44 H new ATOM 0 HB2 SER A 31 9.441 23.664 13.090 1.00 32.10 H new ATOM 0 HB3 SER A 31 7.827 23.946 13.711 1.00 32.10 H new ATOM 0 HG SER A 31 9.453 25.008 14.979 1.00 33.10 H new ATOM 445 N VAL A 32 6.271 21.414 14.646 1.00 63.01 N ATOM 446 CA VAL A 32 5.162 21.098 15.539 1.00 33.14 C ATOM 447 C VAL A 32 5.019 19.589 15.721 1.00 75.11 C ATOM 448 O VAL A 32 4.064 19.118 16.340 1.00 41.02 O ATOM 449 CB VAL A 32 3.831 21.690 15.033 1.00 55.42 C ATOM 450 CG1 VAL A 32 3.924 23.207 14.955 1.00 32.03 C ATOM 451 CG2 VAL A 32 3.448 21.104 13.681 1.00 63.15 C ATOM 0 H VAL A 32 6.032 21.413 13.654 1.00 63.01 H new ATOM 0 HA VAL A 32 5.392 21.553 16.502 1.00 33.14 H new ATOM 0 HB VAL A 32 3.049 21.425 15.744 1.00 55.42 H new ATOM 0 HG11 VAL A 32 2.978 23.612 14.596 1.00 32.03 H new ATOM 0 HG12 VAL A 32 4.139 23.610 15.945 1.00 32.03 H new ATOM 0 HG13 VAL A 32 4.722 23.488 14.268 1.00 32.03 H new ATOM 0 HG21 VAL A 32 2.506 21.540 13.349 1.00 63.15 H new ATOM 0 HG22 VAL A 32 4.228 21.328 12.953 1.00 63.15 H new ATOM 0 HG23 VAL A 32 3.336 20.024 13.771 1.00 63.15 H new ATOM 461 N GLY A 33 5.979 18.843 15.179 1.00 20.31 N ATOM 462 CA GLY A 33 5.989 17.401 15.334 1.00 51.41 C ATOM 463 C GLY A 33 4.843 16.715 14.619 1.00 13.40 C ATOM 464 O GLY A 33 4.143 15.892 15.208 1.00 21.34 O ATOM 0 H GLY A 33 6.754 19.217 14.632 1.00 20.31 H new ATOM 0 HA2 GLY A 33 6.932 17.008 14.955 1.00 51.41 H new ATOM 0 HA3 GLY A 33 5.945 17.156 16.395 1.00 51.41 H new ATOM 468 N LYS A 34 4.647 17.043 13.350 1.00 51.22 N ATOM 469 CA LYS A 34 3.566 16.450 12.576 1.00 44.34 C ATOM 470 C LYS A 34 4.129 15.569 11.459 1.00 73.24 C ATOM 471 O LYS A 34 3.453 15.264 10.479 1.00 23.00 O ATOM 472 CB LYS A 34 2.662 17.552 12.011 1.00 3.22 C ATOM 473 CG LYS A 34 1.347 17.038 11.452 1.00 62.34 C ATOM 474 CD LYS A 34 0.400 18.172 11.096 1.00 10.45 C ATOM 475 CE LYS A 34 -0.897 17.646 10.507 1.00 13.43 C ATOM 476 NZ LYS A 34 -1.548 16.639 11.390 1.00 62.30 N ATOM 0 H LYS A 34 5.219 17.713 12.836 1.00 51.22 H new ATOM 0 HA LYS A 34 2.966 15.816 13.229 1.00 44.34 H new ATOM 0 HB2 LYS A 34 2.453 18.277 12.798 1.00 3.22 H new ATOM 0 HB3 LYS A 34 3.199 18.082 11.224 1.00 3.22 H new ATOM 0 HG2 LYS A 34 1.541 16.435 10.565 1.00 62.34 H new ATOM 0 HG3 LYS A 34 0.872 16.385 12.184 1.00 62.34 H new ATOM 0 HD2 LYS A 34 0.184 18.761 11.987 1.00 10.45 H new ATOM 0 HD3 LYS A 34 0.882 18.840 10.381 1.00 10.45 H new ATOM 0 HE2 LYS A 34 -1.582 18.477 10.340 1.00 13.43 H new ATOM 0 HE3 LYS A 34 -0.697 17.198 9.534 1.00 13.43 H new ATOM 0 HZ1 LYS A 34 -2.522 16.471 11.066 1.00 62.30 H new ATOM 0 HZ2 LYS A 34 -1.013 15.748 11.354 1.00 62.30 H new ATOM 0 HZ3 LYS A 34 -1.564 16.993 12.368 1.00 62.30 H new ATOM 490 N GLY A 35 5.371 15.143 11.626 1.00 20.21 N ATOM 491 CA GLY A 35 5.991 14.285 10.638 1.00 10.50 C ATOM 492 C GLY A 35 6.195 12.873 11.148 1.00 35.52 C ATOM 493 O GLY A 35 5.703 11.911 10.555 1.00 23.30 O ATOM 0 H GLY A 35 5.960 15.375 12.426 1.00 20.21 H new ATOM 0 HA2 GLY A 35 5.371 14.259 9.742 1.00 10.50 H new ATOM 0 HA3 GLY A 35 6.953 14.706 10.347 1.00 10.50 H new ATOM 497 N ALA A 36 6.894 12.746 12.269 1.00 43.01 N ATOM 498 CA ALA A 36 7.223 11.440 12.831 1.00 55.11 C ATOM 499 C ALA A 36 6.025 10.820 13.548 1.00 31.14 C ATOM 500 O ALA A 36 6.108 9.703 14.061 1.00 11.12 O ATOM 501 CB ALA A 36 8.404 11.563 13.781 1.00 74.12 C ATOM 0 H ALA A 36 7.246 13.536 12.810 1.00 43.01 H new ATOM 0 HA ALA A 36 7.493 10.778 12.008 1.00 55.11 H new ATOM 0 HB1 ALA A 36 8.642 10.583 14.195 1.00 74.12 H new ATOM 0 HB2 ALA A 36 9.268 11.947 13.239 1.00 74.12 H new ATOM 0 HB3 ALA A 36 8.150 12.247 14.591 1.00 74.12 H new ATOM 507 N VAL A 37 4.912 11.544 13.563 1.00 64.15 N ATOM 508 CA VAL A 37 3.695 11.074 14.209 1.00 75.50 C ATOM 509 C VAL A 37 3.118 9.856 13.477 1.00 11.33 C ATOM 510 O VAL A 37 2.387 9.054 14.053 1.00 51.12 O ATOM 511 CB VAL A 37 2.636 12.203 14.283 1.00 3.12 C ATOM 512 CG1 VAL A 37 2.223 12.662 12.891 1.00 52.32 C ATOM 513 CG2 VAL A 37 1.419 11.768 15.094 1.00 5.22 C ATOM 0 H VAL A 37 4.829 12.465 13.132 1.00 64.15 H new ATOM 0 HA VAL A 37 3.955 10.775 15.224 1.00 75.50 H new ATOM 0 HB VAL A 37 3.094 13.050 14.794 1.00 3.12 H new ATOM 0 HG11 VAL A 37 1.479 13.454 12.975 1.00 52.32 H new ATOM 0 HG12 VAL A 37 3.096 13.039 12.358 1.00 52.32 H new ATOM 0 HG13 VAL A 37 1.798 11.822 12.342 1.00 52.32 H new ATOM 0 HG21 VAL A 37 0.694 12.582 15.127 1.00 5.22 H new ATOM 0 HG22 VAL A 37 0.963 10.895 14.627 1.00 5.22 H new ATOM 0 HG23 VAL A 37 1.729 11.516 16.108 1.00 5.22 H new ATOM 523 N HIS A 38 3.473 9.712 12.207 1.00 14.13 N ATOM 524 CA HIS A 38 3.018 8.575 11.414 1.00 12.23 C ATOM 525 C HIS A 38 3.811 7.316 11.761 1.00 62.43 C ATOM 526 O HIS A 38 3.250 6.227 11.869 1.00 70.21 O ATOM 527 CB HIS A 38 3.137 8.887 9.911 1.00 74.32 C ATOM 528 CG HIS A 38 2.943 7.695 9.021 1.00 44.03 C ATOM 529 ND1 HIS A 38 1.721 7.091 8.815 1.00 64.31 N ATOM 530 CD2 HIS A 38 3.834 6.997 8.280 1.00 53.13 C ATOM 531 CE1 HIS A 38 1.872 6.069 7.993 1.00 61.04 C ATOM 532 NE2 HIS A 38 3.143 5.994 7.653 1.00 55.03 N ATOM 0 H HIS A 38 4.073 10.366 11.704 1.00 14.13 H new ATOM 0 HA HIS A 38 1.970 8.393 11.651 1.00 12.23 H new ATOM 0 HB2 HIS A 38 2.400 9.646 9.649 1.00 74.32 H new ATOM 0 HB3 HIS A 38 4.120 9.316 9.717 1.00 74.32 H new ATOM 0 HD2 HIS A 38 4.893 7.194 8.198 1.00 53.13 H new ATOM 0 HE1 HIS A 38 1.088 5.407 7.657 1.00 61.04 H new ATOM 0 HE2 HIS A 38 3.547 5.300 7.024 1.00 55.03 H new ATOM 541 N ASP A 39 5.112 7.475 11.948 1.00 55.33 N ATOM 542 CA ASP A 39 5.997 6.328 12.139 1.00 63.41 C ATOM 543 C ASP A 39 5.814 5.669 13.496 1.00 45.03 C ATOM 544 O ASP A 39 5.988 4.460 13.618 1.00 75.51 O ATOM 545 CB ASP A 39 7.458 6.725 11.940 1.00 63.33 C ATOM 546 CG ASP A 39 7.833 6.780 10.474 1.00 32.44 C ATOM 547 OD1 ASP A 39 8.075 5.708 9.879 1.00 61.35 O ATOM 548 OD2 ASP A 39 7.870 7.892 9.903 1.00 53.40 O ATOM 0 H ASP A 39 5.580 8.381 11.972 1.00 55.33 H new ATOM 0 HA ASP A 39 5.720 5.595 11.381 1.00 63.41 H new ATOM 0 HB2 ASP A 39 7.635 7.699 12.397 1.00 63.33 H new ATOM 0 HB3 ASP A 39 8.102 6.010 12.453 1.00 63.33 H new ATOM 553 N VAL A 40 5.449 6.445 14.510 1.00 32.25 N ATOM 554 CA VAL A 40 5.255 5.887 15.845 1.00 55.30 C ATOM 555 C VAL A 40 4.164 4.814 15.826 1.00 30.30 C ATOM 556 O VAL A 40 4.338 3.734 16.389 1.00 72.14 O ATOM 557 CB VAL A 40 4.930 6.980 16.898 1.00 2.23 C ATOM 558 CG1 VAL A 40 3.680 7.764 16.529 1.00 41.13 C ATOM 559 CG2 VAL A 40 4.787 6.364 18.283 1.00 24.34 C ATOM 0 H VAL A 40 5.283 7.449 14.437 1.00 32.25 H new ATOM 0 HA VAL A 40 6.198 5.427 16.142 1.00 55.30 H new ATOM 0 HB VAL A 40 5.765 7.681 16.911 1.00 2.23 H new ATOM 0 HG11 VAL A 40 3.486 8.519 17.291 1.00 41.13 H new ATOM 0 HG12 VAL A 40 3.827 8.250 15.565 1.00 41.13 H new ATOM 0 HG13 VAL A 40 2.830 7.085 16.467 1.00 41.13 H new ATOM 0 HG21 VAL A 40 4.559 7.146 19.007 1.00 24.34 H new ATOM 0 HG22 VAL A 40 3.980 5.632 18.274 1.00 24.34 H new ATOM 0 HG23 VAL A 40 5.720 5.873 18.561 1.00 24.34 H new ATOM 569 N LYS A 41 3.064 5.099 15.131 1.00 3.14 N ATOM 570 CA LYS A 41 1.967 4.147 15.000 1.00 71.24 C ATOM 571 C LYS A 41 2.380 2.978 14.112 1.00 74.13 C ATOM 572 O LYS A 41 2.102 1.821 14.420 1.00 34.43 O ATOM 573 CB LYS A 41 0.735 4.849 14.415 1.00 62.35 C ATOM 574 CG LYS A 41 -0.463 3.933 14.182 1.00 52.11 C ATOM 575 CD LYS A 41 -0.938 3.275 15.466 1.00 72.44 C ATOM 576 CE LYS A 41 -2.277 2.577 15.274 1.00 5.14 C ATOM 577 NZ LYS A 41 -2.212 1.490 14.260 1.00 14.11 N ATOM 0 H LYS A 41 2.910 5.985 14.649 1.00 3.14 H new ATOM 0 HA LYS A 41 1.719 3.758 15.988 1.00 71.24 H new ATOM 0 HB2 LYS A 41 0.437 5.653 15.088 1.00 62.35 H new ATOM 0 HB3 LYS A 41 1.012 5.312 13.468 1.00 62.35 H new ATOM 0 HG2 LYS A 41 -1.280 4.509 13.747 1.00 52.11 H new ATOM 0 HG3 LYS A 41 -0.195 3.163 13.458 1.00 52.11 H new ATOM 0 HD2 LYS A 41 -0.195 2.552 15.802 1.00 72.44 H new ATOM 0 HD3 LYS A 41 -1.028 4.027 16.250 1.00 72.44 H new ATOM 0 HE2 LYS A 41 -2.607 2.162 16.226 1.00 5.14 H new ATOM 0 HE3 LYS A 41 -3.025 3.309 14.970 1.00 5.14 H new ATOM 0 HZ1 LYS A 41 -3.159 1.080 14.129 1.00 14.11 H new ATOM 0 HZ2 LYS A 41 -1.875 1.878 13.356 1.00 14.11 H new ATOM 0 HZ3 LYS A 41 -1.557 0.751 14.585 1.00 14.11 H new ATOM 591 N ASP A 42 3.062 3.299 13.020 1.00 72.42 N ATOM 592 CA ASP A 42 3.504 2.298 12.054 1.00 62.44 C ATOM 593 C ASP A 42 4.445 1.278 12.697 1.00 12.42 C ATOM 594 O ASP A 42 4.272 0.069 12.532 1.00 34.44 O ATOM 595 CB ASP A 42 4.188 2.994 10.874 1.00 0.23 C ATOM 596 CG ASP A 42 4.871 2.026 9.929 1.00 53.04 C ATOM 597 OD1 ASP A 42 4.179 1.194 9.312 1.00 10.10 O ATOM 598 OD2 ASP A 42 6.114 2.098 9.801 1.00 21.44 O ATOM 0 H ASP A 42 3.324 4.255 12.779 1.00 72.42 H new ATOM 0 HA ASP A 42 2.631 1.753 11.695 1.00 62.44 H new ATOM 0 HB2 ASP A 42 3.447 3.571 10.321 1.00 0.23 H new ATOM 0 HB3 ASP A 42 4.924 3.702 11.254 1.00 0.23 H new ATOM 603 N VAL A 43 5.421 1.769 13.454 1.00 73.23 N ATOM 604 CA VAL A 43 6.403 0.902 14.093 1.00 24.40 C ATOM 605 C VAL A 43 5.762 0.012 15.159 1.00 1.22 C ATOM 606 O VAL A 43 5.941 -1.206 15.134 1.00 4.03 O ATOM 607 CB VAL A 43 7.564 1.704 14.721 1.00 42.12 C ATOM 608 CG1 VAL A 43 8.487 0.795 15.522 1.00 53.32 C ATOM 609 CG2 VAL A 43 8.347 2.430 13.638 1.00 75.40 C ATOM 0 H VAL A 43 5.552 2.763 13.640 1.00 73.23 H new ATOM 0 HA VAL A 43 6.808 0.270 13.303 1.00 24.40 H new ATOM 0 HB VAL A 43 7.139 2.440 15.404 1.00 42.12 H new ATOM 0 HG11 VAL A 43 9.295 1.386 15.953 1.00 53.32 H new ATOM 0 HG12 VAL A 43 7.922 0.316 16.321 1.00 53.32 H new ATOM 0 HG13 VAL A 43 8.905 0.032 14.866 1.00 53.32 H new ATOM 0 HG21 VAL A 43 9.163 2.992 14.093 1.00 75.40 H new ATOM 0 HG22 VAL A 43 8.755 1.704 12.935 1.00 75.40 H new ATOM 0 HG23 VAL A 43 7.686 3.116 13.108 1.00 75.40 H new ATOM 619 N LEU A 44 4.986 0.609 16.072 1.00 24.11 N ATOM 620 CA LEU A 44 4.411 -0.148 17.188 1.00 1.22 C ATOM 621 C LEU A 44 3.426 -1.203 16.697 1.00 50.34 C ATOM 622 O LEU A 44 3.214 -2.222 17.354 1.00 24.21 O ATOM 623 CB LEU A 44 3.748 0.792 18.222 1.00 24.14 C ATOM 624 CG LEU A 44 2.538 1.618 17.752 1.00 75.45 C ATOM 625 CD1 LEU A 44 1.260 0.791 17.747 1.00 11.15 C ATOM 626 CD2 LEU A 44 2.366 2.846 18.638 1.00 44.11 C ATOM 0 H LEU A 44 4.745 1.600 16.061 1.00 24.11 H new ATOM 0 HA LEU A 44 5.230 -0.667 17.686 1.00 1.22 H new ATOM 0 HB2 LEU A 44 3.434 0.188 19.074 1.00 24.14 H new ATOM 0 HB3 LEU A 44 4.508 1.484 18.585 1.00 24.14 H new ATOM 0 HG LEU A 44 2.730 1.936 16.727 1.00 75.45 H new ATOM 0 HD11 LEU A 44 0.428 1.409 17.409 1.00 11.15 H new ATOM 0 HD12 LEU A 44 1.378 -0.058 17.073 1.00 11.15 H new ATOM 0 HD13 LEU A 44 1.057 0.429 18.755 1.00 11.15 H new ATOM 0 HD21 LEU A 44 1.507 3.424 18.297 1.00 44.11 H new ATOM 0 HD22 LEU A 44 2.205 2.531 19.669 1.00 44.11 H new ATOM 0 HD23 LEU A 44 3.263 3.463 18.583 1.00 44.11 H new ATOM 638 N ASP A 45 2.843 -0.966 15.531 1.00 3.13 N ATOM 639 CA ASP A 45 1.865 -1.889 14.975 1.00 21.21 C ATOM 640 C ASP A 45 2.557 -3.010 14.216 1.00 62.12 C ATOM 641 O ASP A 45 1.981 -4.074 14.000 1.00 3.25 O ATOM 642 CB ASP A 45 0.899 -1.155 14.044 1.00 75.33 C ATOM 643 CG ASP A 45 -0.550 -1.482 14.343 1.00 24.10 C ATOM 644 OD1 ASP A 45 -1.077 -2.472 13.793 1.00 1.43 O ATOM 645 OD2 ASP A 45 -1.175 -0.739 15.132 1.00 60.54 O ATOM 0 H ASP A 45 3.029 -0.146 14.954 1.00 3.13 H new ATOM 0 HA ASP A 45 1.300 -2.319 15.802 1.00 21.21 H new ATOM 0 HB2 ASP A 45 1.053 -0.080 14.139 1.00 75.33 H new ATOM 0 HB3 ASP A 45 1.123 -1.419 13.011 1.00 75.33 H new ATOM 650 N SER A 46 3.802 -2.776 13.824 1.00 23.14 N ATOM 651 CA SER A 46 4.553 -3.756 13.054 1.00 10.45 C ATOM 652 C SER A 46 5.303 -4.721 13.967 1.00 11.15 C ATOM 653 O SER A 46 5.834 -5.734 13.508 1.00 32.04 O ATOM 654 CB SER A 46 5.535 -3.048 12.121 1.00 32.10 C ATOM 655 OG SER A 46 4.856 -2.181 11.225 1.00 71.11 O ATOM 0 H SER A 46 4.312 -1.916 14.027 1.00 23.14 H new ATOM 0 HA SER A 46 3.844 -4.334 12.461 1.00 10.45 H new ATOM 0 HB2 SER A 46 6.253 -2.477 12.710 1.00 32.10 H new ATOM 0 HB3 SER A 46 6.102 -3.788 11.556 1.00 32.10 H new ATOM 0 HG SER A 46 4.799 -1.285 11.617 1.00 71.11 H new ATOM 661 N VAL A 47 5.350 -4.406 15.253 1.00 52.35 N ATOM 662 CA VAL A 47 6.052 -5.247 16.209 1.00 34.30 C ATOM 663 C VAL A 47 5.076 -5.867 17.208 1.00 2.34 C ATOM 664 O VAL A 47 4.289 -5.170 17.849 1.00 11.15 O ATOM 665 CB VAL A 47 7.173 -4.469 16.946 1.00 75.33 C ATOM 666 CG1 VAL A 47 6.624 -3.246 17.668 1.00 41.41 C ATOM 667 CG2 VAL A 47 7.917 -5.382 17.912 1.00 24.25 C ATOM 0 H VAL A 47 4.912 -3.578 15.657 1.00 52.35 H new ATOM 0 HA VAL A 47 6.527 -6.051 15.647 1.00 34.30 H new ATOM 0 HB VAL A 47 7.879 -4.116 16.195 1.00 75.33 H new ATOM 0 HG11 VAL A 47 7.438 -2.726 18.173 1.00 41.41 H new ATOM 0 HG12 VAL A 47 6.158 -2.576 16.946 1.00 41.41 H new ATOM 0 HG13 VAL A 47 5.883 -3.560 18.403 1.00 41.41 H new ATOM 0 HG21 VAL A 47 8.699 -4.816 18.418 1.00 24.25 H new ATOM 0 HG22 VAL A 47 7.219 -5.777 18.650 1.00 24.25 H new ATOM 0 HG23 VAL A 47 8.366 -6.207 17.360 1.00 24.25 H new ATOM 677 N LEU A 48 5.115 -7.186 17.307 1.00 23.15 N ATOM 678 CA LEU A 48 4.250 -7.916 18.221 1.00 34.44 C ATOM 679 C LEU A 48 4.846 -7.930 19.627 1.00 2.23 C ATOM 680 O LEU A 48 4.360 -7.160 20.481 1.00 62.43 O ATOM 681 CB LEU A 48 3.974 -9.349 17.717 1.00 21.42 C ATOM 682 CG LEU A 48 5.196 -10.260 17.501 1.00 31.33 C ATOM 683 CD1 LEU A 48 4.756 -11.706 17.360 1.00 1.33 C ATOM 684 CD2 LEU A 48 5.983 -9.850 16.265 1.00 24.35 C ATOM 685 OXT LEU A 48 5.820 -8.672 19.870 1.00 0.00 O ATOM 0 H LEU A 48 5.742 -7.777 16.761 1.00 23.15 H new ATOM 0 HA LEU A 48 3.292 -7.398 18.261 1.00 34.44 H new ATOM 0 HB2 LEU A 48 3.309 -9.837 18.430 1.00 21.42 H new ATOM 0 HB3 LEU A 48 3.433 -9.278 16.773 1.00 21.42 H new ATOM 0 HG LEU A 48 5.842 -10.156 18.373 1.00 31.33 H new ATOM 0 HD11 LEU A 48 5.630 -12.339 17.208 1.00 1.33 H new ATOM 0 HD12 LEU A 48 4.235 -12.018 18.265 1.00 1.33 H new ATOM 0 HD13 LEU A 48 4.086 -11.801 16.505 1.00 1.33 H new ATOM 0 HD21 LEU A 48 6.839 -10.514 16.142 1.00 24.35 H new ATOM 0 HD22 LEU A 48 5.342 -9.918 15.386 1.00 24.35 H new ATOM 0 HD23 LEU A 48 6.333 -8.824 16.380 1.00 24.35 H new TER 697 LEU A 48