USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=9 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+ 180:sc= 0 (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+ 157:sc= 1.23 (180deg=0.985) USER MOD Single : A 12 LYS NZ :NH3+ -158:sc= 0.247 (180deg=-0.413!) USER MOD Single : A 13 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0364) USER MOD Single : A 20 LYS NZ :NH3+ 137:sc= -2.18! (180deg=-5.48!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot -160:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 139:sc= 1.01 (180deg=-0.066) USER MOD Single : A 38 HIS : no HD1:sc= 0 X(o=0,f=-0.0097) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 10.641 12.155 -5.039 1.00 45.51 N ATOM 2 CA SER A 1 11.628 11.957 -6.118 1.00 24.24 C ATOM 3 C SER A 1 12.477 10.717 -5.837 1.00 33.42 C ATOM 4 O SER A 1 13.414 10.754 -5.040 1.00 34.34 O ATOM 5 CB SER A 1 12.517 13.201 -6.252 1.00 22.32 C ATOM 6 OG SER A 1 13.401 13.095 -7.356 1.00 32.22 O ATOM 0 H1 SER A 1 10.070 13.001 -5.241 1.00 45.51 H new ATOM 0 H2 SER A 1 10.019 11.323 -4.980 1.00 45.51 H new ATOM 0 H3 SER A 1 11.137 12.281 -4.134 1.00 45.51 H new ATOM 0 HA SER A 1 11.099 11.805 -7.059 1.00 24.24 H new ATOM 0 HB2 SER A 1 11.891 14.085 -6.370 1.00 22.32 H new ATOM 0 HB3 SER A 1 13.092 13.338 -5.336 1.00 22.32 H new ATOM 0 HG SER A 1 13.951 13.904 -7.413 1.00 32.22 H new ATOM 14 N SER A 2 12.126 9.611 -6.475 1.00 15.22 N ATOM 15 CA SER A 2 12.866 8.373 -6.318 1.00 33.33 C ATOM 16 C SER A 2 13.203 7.789 -7.685 1.00 2.34 C ATOM 17 O SER A 2 12.392 7.094 -8.295 1.00 25.20 O ATOM 18 CB SER A 2 12.060 7.382 -5.470 1.00 14.51 C ATOM 19 OG SER A 2 10.674 7.481 -5.752 1.00 11.53 O ATOM 0 H SER A 2 11.329 9.548 -7.109 1.00 15.22 H new ATOM 0 HA SER A 2 13.803 8.576 -5.798 1.00 33.33 H new ATOM 0 HB2 SER A 2 12.403 6.366 -5.667 1.00 14.51 H new ATOM 0 HB3 SER A 2 12.234 7.578 -4.412 1.00 14.51 H new ATOM 0 HG SER A 2 10.181 6.838 -5.200 1.00 11.53 H new ATOM 25 N LEU A 3 14.393 8.111 -8.177 1.00 30.34 N ATOM 26 CA LEU A 3 14.806 7.702 -9.512 1.00 71.43 C ATOM 27 C LEU A 3 15.434 6.312 -9.500 1.00 53.52 C ATOM 28 O LEU A 3 15.107 5.470 -10.331 1.00 31.30 O ATOM 29 CB LEU A 3 15.793 8.715 -10.115 1.00 4.33 C ATOM 30 CG LEU A 3 15.218 10.096 -10.467 1.00 22.40 C ATOM 31 CD1 LEU A 3 13.947 9.955 -11.286 1.00 42.12 C ATOM 32 CD2 LEU A 3 14.970 10.928 -9.216 1.00 12.20 C ATOM 0 H LEU A 3 15.090 8.656 -7.669 1.00 30.34 H new ATOM 0 HA LEU A 3 13.910 7.669 -10.132 1.00 71.43 H new ATOM 0 HB2 LEU A 3 16.613 8.855 -9.411 1.00 4.33 H new ATOM 0 HB3 LEU A 3 16.220 8.281 -11.019 1.00 4.33 H new ATOM 0 HG LEU A 3 15.957 10.622 -11.071 1.00 22.40 H new ATOM 0 HD11 LEU A 3 13.556 10.944 -11.525 1.00 42.12 H new ATOM 0 HD12 LEU A 3 14.167 9.419 -12.209 1.00 42.12 H new ATOM 0 HD13 LEU A 3 13.204 9.400 -10.713 1.00 42.12 H new ATOM 0 HD21 LEU A 3 14.563 11.899 -9.499 1.00 12.20 H new ATOM 0 HD22 LEU A 3 14.260 10.412 -8.570 1.00 12.20 H new ATOM 0 HD23 LEU A 3 15.909 11.070 -8.681 1.00 12.20 H new ATOM 44 N LEU A 4 16.334 6.069 -8.555 1.00 42.33 N ATOM 45 CA LEU A 4 17.044 4.796 -8.497 1.00 1.24 C ATOM 46 C LEU A 4 16.928 4.190 -7.108 1.00 52.32 C ATOM 47 O LEU A 4 16.185 4.693 -6.265 1.00 22.34 O ATOM 48 CB LEU A 4 18.531 4.962 -8.859 1.00 21.21 C ATOM 49 CG LEU A 4 18.841 5.285 -10.326 1.00 4.35 C ATOM 50 CD1 LEU A 4 18.730 6.778 -10.593 1.00 41.23 C ATOM 51 CD2 LEU A 4 20.228 4.782 -10.695 1.00 33.43 C ATOM 0 H LEU A 4 16.589 6.731 -7.822 1.00 42.33 H new ATOM 0 HA LEU A 4 16.583 4.131 -9.227 1.00 1.24 H new ATOM 0 HB2 LEU A 4 18.948 5.755 -8.239 1.00 21.21 H new ATOM 0 HB3 LEU A 4 19.053 4.042 -8.593 1.00 21.21 H new ATOM 0 HG LEU A 4 18.105 4.776 -10.948 1.00 4.35 H new ATOM 0 HD11 LEU A 4 18.955 6.978 -11.641 1.00 41.23 H new ATOM 0 HD12 LEU A 4 17.717 7.113 -10.369 1.00 41.23 H new ATOM 0 HD13 LEU A 4 19.438 7.314 -9.961 1.00 41.23 H new ATOM 0 HD21 LEU A 4 20.435 5.018 -11.739 1.00 33.43 H new ATOM 0 HD22 LEU A 4 20.971 5.264 -10.060 1.00 33.43 H new ATOM 0 HD23 LEU A 4 20.274 3.703 -10.551 1.00 33.43 H new ATOM 63 N GLU A 5 17.685 3.119 -6.882 1.00 22.43 N ATOM 64 CA GLU A 5 17.733 2.447 -5.586 1.00 0.51 C ATOM 65 C GLU A 5 18.039 3.436 -4.461 1.00 30.22 C ATOM 66 O GLU A 5 17.403 3.415 -3.410 1.00 13.41 O ATOM 67 CB GLU A 5 18.799 1.348 -5.612 1.00 52.34 C ATOM 68 CG GLU A 5 20.135 1.818 -6.171 1.00 10.34 C ATOM 69 CD GLU A 5 21.258 0.832 -5.939 1.00 72.45 C ATOM 70 OE1 GLU A 5 21.398 -0.115 -6.739 1.00 73.42 O ATOM 71 OE2 GLU A 5 22.016 1.011 -4.961 1.00 50.34 O ATOM 0 H GLU A 5 18.282 2.693 -7.591 1.00 22.43 H new ATOM 0 HA GLU A 5 16.755 2.006 -5.395 1.00 0.51 H new ATOM 0 HB2 GLU A 5 18.948 0.972 -4.600 1.00 52.34 H new ATOM 0 HB3 GLU A 5 18.436 0.513 -6.211 1.00 52.34 H new ATOM 0 HG2 GLU A 5 20.031 1.995 -7.241 1.00 10.34 H new ATOM 0 HG3 GLU A 5 20.397 2.772 -5.714 1.00 10.34 H new ATOM 78 N LYS A 6 18.999 4.322 -4.704 1.00 54.22 N ATOM 79 CA LYS A 6 19.413 5.298 -3.705 1.00 43.41 C ATOM 80 C LYS A 6 18.515 6.528 -3.744 1.00 62.01 C ATOM 81 O LYS A 6 18.818 7.553 -3.138 1.00 53.45 O ATOM 82 CB LYS A 6 20.871 5.698 -3.932 1.00 33.21 C ATOM 83 CG LYS A 6 21.841 4.530 -3.850 1.00 13.15 C ATOM 84 CD LYS A 6 23.269 4.981 -4.093 1.00 53.52 C ATOM 85 CE LYS A 6 24.249 3.818 -4.035 1.00 52.54 C ATOM 86 NZ LYS A 6 23.977 2.795 -5.083 1.00 33.45 N ATOM 0 H LYS A 6 19.506 4.383 -5.587 1.00 54.22 H new ATOM 0 HA LYS A 6 19.321 4.841 -2.720 1.00 43.41 H new ATOM 0 HB2 LYS A 6 20.962 6.167 -4.911 1.00 33.21 H new ATOM 0 HB3 LYS A 6 21.153 6.447 -3.192 1.00 33.21 H new ATOM 0 HG2 LYS A 6 21.767 4.062 -2.869 1.00 13.15 H new ATOM 0 HG3 LYS A 6 21.566 3.774 -4.585 1.00 13.15 H new ATOM 0 HD2 LYS A 6 23.336 5.464 -5.068 1.00 53.52 H new ATOM 0 HD3 LYS A 6 23.546 5.727 -3.348 1.00 53.52 H new ATOM 0 HE2 LYS A 6 25.265 4.196 -4.154 1.00 52.54 H new ATOM 0 HE3 LYS A 6 24.196 3.350 -3.052 1.00 52.54 H new ATOM 0 HZ1 LYS A 6 24.843 2.251 -5.270 1.00 33.45 H new ATOM 0 HZ2 LYS A 6 23.228 2.152 -4.755 1.00 33.45 H new ATOM 0 HZ3 LYS A 6 23.669 3.267 -5.957 1.00 33.45 H new ATOM 100 N GLY A 7 17.405 6.418 -4.461 1.00 64.04 N ATOM 101 CA GLY A 7 16.437 7.494 -4.505 1.00 44.30 C ATOM 102 C GLY A 7 15.369 7.315 -3.450 1.00 2.44 C ATOM 103 O GLY A 7 14.541 8.199 -3.231 1.00 33.35 O ATOM 0 H GLY A 7 17.158 5.598 -5.015 1.00 64.04 H new ATOM 0 HA2 GLY A 7 16.943 8.448 -4.355 1.00 44.30 H new ATOM 0 HA3 GLY A 7 15.975 7.530 -5.491 1.00 44.30 H new ATOM 107 N LEU A 8 15.389 6.161 -2.800 1.00 24.24 N ATOM 108 CA LEU A 8 14.450 5.867 -1.733 1.00 22.40 C ATOM 109 C LEU A 8 14.995 6.370 -0.403 1.00 3.01 C ATOM 110 O LEU A 8 16.206 6.358 -0.172 1.00 53.24 O ATOM 111 CB LEU A 8 14.163 4.363 -1.657 1.00 50.55 C ATOM 112 CG LEU A 8 13.234 3.801 -2.745 1.00 4.24 C ATOM 113 CD1 LEU A 8 11.973 4.644 -2.865 1.00 10.12 C ATOM 114 CD2 LEU A 8 13.950 3.708 -4.083 1.00 31.34 C ATOM 0 H LEU A 8 16.051 5.410 -2.996 1.00 24.24 H new ATOM 0 HA LEU A 8 13.513 6.381 -1.948 1.00 22.40 H new ATOM 0 HB2 LEU A 8 15.112 3.829 -1.705 1.00 50.55 H new ATOM 0 HB3 LEU A 8 13.724 4.145 -0.683 1.00 50.55 H new ATOM 0 HG LEU A 8 12.944 2.792 -2.450 1.00 4.24 H new ATOM 0 HD11 LEU A 8 11.330 4.228 -3.641 1.00 10.12 H new ATOM 0 HD12 LEU A 8 11.442 4.641 -1.913 1.00 10.12 H new ATOM 0 HD13 LEU A 8 12.243 5.667 -3.127 1.00 10.12 H new ATOM 0 HD21 LEU A 8 13.268 3.307 -4.833 1.00 31.34 H new ATOM 0 HD22 LEU A 8 14.282 4.700 -4.388 1.00 31.34 H new ATOM 0 HD23 LEU A 8 14.813 3.050 -3.989 1.00 31.34 H new ATOM 126 N ASP A 9 14.098 6.799 0.471 1.00 53.23 N ATOM 127 CA ASP A 9 14.491 7.415 1.732 1.00 72.05 C ATOM 128 C ASP A 9 14.785 6.357 2.788 1.00 25.41 C ATOM 129 O ASP A 9 15.686 6.517 3.616 1.00 30.31 O ATOM 130 CB ASP A 9 13.390 8.356 2.215 1.00 35.43 C ATOM 131 CG ASP A 9 13.778 9.125 3.459 1.00 20.15 C ATOM 132 OD1 ASP A 9 14.932 9.595 3.539 1.00 55.14 O ATOM 133 OD2 ASP A 9 12.913 9.299 4.342 1.00 64.14 O ATOM 0 H ASP A 9 13.090 6.732 0.331 1.00 53.23 H new ATOM 0 HA ASP A 9 15.404 7.988 1.567 1.00 72.05 H new ATOM 0 HB2 ASP A 9 13.146 9.060 1.420 1.00 35.43 H new ATOM 0 HB3 ASP A 9 12.488 7.778 2.417 1.00 35.43 H new ATOM 138 N GLY A 10 14.041 5.260 2.733 1.00 44.35 N ATOM 139 CA GLY A 10 14.236 4.175 3.677 1.00 55.03 C ATOM 140 C GLY A 10 15.496 3.378 3.391 1.00 44.41 C ATOM 141 O GLY A 10 15.850 2.469 4.145 1.00 31.15 O ATOM 0 H GLY A 10 13.302 5.101 2.048 1.00 44.35 H new ATOM 0 HA2 GLY A 10 14.288 4.581 4.687 1.00 55.03 H new ATOM 0 HA3 GLY A 10 13.373 3.510 3.645 1.00 55.03 H new ATOM 145 N ALA A 11 16.187 3.729 2.310 1.00 33.33 N ATOM 146 CA ALA A 11 17.409 3.038 1.921 1.00 44.35 C ATOM 147 C ALA A 11 18.513 3.235 2.959 1.00 32.13 C ATOM 148 O ALA A 11 19.411 2.407 3.085 1.00 52.54 O ATOM 149 CB ALA A 11 17.872 3.524 0.559 1.00 51.44 C ATOM 0 H ALA A 11 15.919 4.491 1.687 1.00 33.33 H new ATOM 0 HA ALA A 11 17.191 1.971 1.864 1.00 44.35 H new ATOM 0 HB1 ALA A 11 18.786 3.001 0.278 1.00 51.44 H new ATOM 0 HB2 ALA A 11 17.097 3.324 -0.181 1.00 51.44 H new ATOM 0 HB3 ALA A 11 18.065 4.596 0.602 1.00 51.44 H new ATOM 155 N LYS A 12 18.434 4.326 3.713 1.00 4.21 N ATOM 156 CA LYS A 12 19.434 4.614 4.737 1.00 51.05 C ATOM 157 C LYS A 12 19.092 3.909 6.051 1.00 2.14 C ATOM 158 O LYS A 12 19.841 3.983 7.021 1.00 71.00 O ATOM 159 CB LYS A 12 19.552 6.125 4.984 1.00 35.40 C ATOM 160 CG LYS A 12 19.984 6.939 3.768 1.00 12.11 C ATOM 161 CD LYS A 12 18.799 7.413 2.932 1.00 44.20 C ATOM 162 CE LYS A 12 18.170 8.694 3.484 1.00 44.40 C ATOM 163 NZ LYS A 12 17.490 8.487 4.791 1.00 3.12 N ATOM 0 H LYS A 12 17.693 5.022 3.636 1.00 4.21 H new ATOM 0 HA LYS A 12 20.390 4.239 4.371 1.00 51.05 H new ATOM 0 HB2 LYS A 12 18.589 6.499 5.331 1.00 35.40 H new ATOM 0 HB3 LYS A 12 20.267 6.293 5.789 1.00 35.40 H new ATOM 0 HG2 LYS A 12 20.560 7.803 4.099 1.00 12.11 H new ATOM 0 HG3 LYS A 12 20.645 6.335 3.146 1.00 12.11 H new ATOM 0 HD2 LYS A 12 19.127 7.585 1.907 1.00 44.20 H new ATOM 0 HD3 LYS A 12 18.045 6.627 2.898 1.00 44.20 H new ATOM 0 HE2 LYS A 12 18.944 9.453 3.599 1.00 44.40 H new ATOM 0 HE3 LYS A 12 17.450 9.080 2.762 1.00 44.40 H new ATOM 0 HZ1 LYS A 12 16.788 9.240 4.940 1.00 3.12 H new ATOM 0 HZ2 LYS A 12 17.013 7.563 4.792 1.00 3.12 H new ATOM 0 HZ3 LYS A 12 18.194 8.514 5.556 1.00 3.12 H new ATOM 177 N LYS A 13 17.965 3.215 6.065 1.00 72.02 N ATOM 178 CA LYS A 13 17.457 2.606 7.287 1.00 21.22 C ATOM 179 C LYS A 13 17.381 1.083 7.163 1.00 34.53 C ATOM 180 O LYS A 13 17.807 0.356 8.061 1.00 30.45 O ATOM 181 CB LYS A 13 16.079 3.215 7.607 1.00 51.53 C ATOM 182 CG LYS A 13 15.415 2.707 8.882 1.00 2.21 C ATOM 183 CD LYS A 13 14.601 1.447 8.632 1.00 0.41 C ATOM 184 CE LYS A 13 13.747 1.076 9.833 1.00 72.31 C ATOM 185 NZ LYS A 13 14.557 0.869 11.065 1.00 53.12 N ATOM 0 H LYS A 13 17.382 3.058 5.242 1.00 72.02 H new ATOM 0 HA LYS A 13 18.143 2.816 8.107 1.00 21.22 H new ATOM 0 HB2 LYS A 13 16.188 4.297 7.682 1.00 51.53 H new ATOM 0 HB3 LYS A 13 15.411 3.019 6.768 1.00 51.53 H new ATOM 0 HG2 LYS A 13 16.178 2.503 9.633 1.00 2.21 H new ATOM 0 HG3 LYS A 13 14.767 3.484 9.289 1.00 2.21 H new ATOM 0 HD2 LYS A 13 13.960 1.595 7.763 1.00 0.41 H new ATOM 0 HD3 LYS A 13 15.273 0.622 8.396 1.00 0.41 H new ATOM 0 HE2 LYS A 13 13.015 1.863 10.011 1.00 72.31 H new ATOM 0 HE3 LYS A 13 13.189 0.166 9.611 1.00 72.31 H new ATOM 0 HZ1 LYS A 13 13.947 0.504 11.824 1.00 53.12 H new ATOM 0 HZ2 LYS A 13 15.316 0.185 10.871 1.00 53.12 H new ATOM 0 HZ3 LYS A 13 14.975 1.774 11.362 1.00 53.12 H new ATOM 199 N ALA A 14 16.852 0.605 6.045 1.00 25.25 N ATOM 200 CA ALA A 14 16.561 -0.817 5.885 1.00 75.12 C ATOM 201 C ALA A 14 17.792 -1.644 5.503 1.00 52.21 C ATOM 202 O ALA A 14 18.123 -2.616 6.177 1.00 74.54 O ATOM 203 CB ALA A 14 15.463 -1.011 4.851 1.00 40.51 C ATOM 0 H ALA A 14 16.615 1.178 5.235 1.00 25.25 H new ATOM 0 HA ALA A 14 16.228 -1.180 6.857 1.00 75.12 H new ATOM 0 HB1 ALA A 14 15.253 -2.075 4.739 1.00 40.51 H new ATOM 0 HB2 ALA A 14 14.560 -0.495 5.178 1.00 40.51 H new ATOM 0 HB3 ALA A 14 15.788 -0.602 3.894 1.00 40.51 H new ATOM 209 N VAL A 15 18.472 -1.248 4.433 1.00 4.52 N ATOM 210 CA VAL A 15 19.531 -2.076 3.860 1.00 11.22 C ATOM 211 C VAL A 15 20.875 -1.851 4.565 1.00 60.25 C ATOM 212 O VAL A 15 21.878 -2.489 4.238 1.00 73.21 O ATOM 213 CB VAL A 15 19.678 -1.810 2.341 1.00 22.00 C ATOM 214 CG1 VAL A 15 20.382 -0.488 2.069 1.00 54.14 C ATOM 215 CG2 VAL A 15 20.393 -2.959 1.655 1.00 13.21 C ATOM 0 H VAL A 15 18.312 -0.366 3.947 1.00 4.52 H new ATOM 0 HA VAL A 15 19.242 -3.116 4.012 1.00 11.22 H new ATOM 0 HB VAL A 15 18.674 -1.738 1.922 1.00 22.00 H new ATOM 0 HG11 VAL A 15 20.467 -0.336 0.993 1.00 54.14 H new ATOM 0 HG12 VAL A 15 19.806 0.328 2.507 1.00 54.14 H new ATOM 0 HG13 VAL A 15 21.378 -0.508 2.512 1.00 54.14 H new ATOM 0 HG21 VAL A 15 20.483 -2.747 0.590 1.00 13.21 H new ATOM 0 HG22 VAL A 15 21.387 -3.079 2.087 1.00 13.21 H new ATOM 0 HG23 VAL A 15 19.823 -3.878 1.795 1.00 13.21 H new ATOM 225 N GLY A 16 20.891 -0.958 5.541 1.00 31.35 N ATOM 226 CA GLY A 16 22.123 -0.662 6.245 1.00 24.32 C ATOM 227 C GLY A 16 21.963 -0.752 7.746 1.00 24.41 C ATOM 228 O GLY A 16 22.307 0.182 8.464 1.00 70.20 O ATOM 0 H GLY A 16 20.076 -0.433 5.859 1.00 31.35 H new ATOM 0 HA2 GLY A 16 22.899 -1.356 5.922 1.00 24.32 H new ATOM 0 HA3 GLY A 16 22.460 0.339 5.977 1.00 24.32 H new ATOM 232 N GLY A 17 21.452 -1.882 8.218 1.00 63.34 N ATOM 233 CA GLY A 17 21.197 -2.060 9.635 1.00 64.23 C ATOM 234 C GLY A 17 22.461 -2.071 10.475 1.00 24.12 C ATOM 235 O GLY A 17 22.529 -1.404 11.510 1.00 73.43 O ATOM 0 H GLY A 17 21.208 -2.685 7.639 1.00 63.34 H new ATOM 0 HA2 GLY A 17 20.544 -1.259 9.983 1.00 64.23 H new ATOM 0 HA3 GLY A 17 20.660 -2.997 9.786 1.00 64.23 H new ATOM 239 N LEU A 18 23.464 -2.819 10.031 1.00 52.21 N ATOM 240 CA LEU A 18 24.711 -2.961 10.781 1.00 52.42 C ATOM 241 C LEU A 18 25.504 -1.658 10.771 1.00 33.44 C ATOM 242 O LEU A 18 26.283 -1.382 11.684 1.00 51.52 O ATOM 243 CB LEU A 18 25.556 -4.097 10.195 1.00 44.13 C ATOM 244 CG LEU A 18 26.841 -4.426 10.964 1.00 0.34 C ATOM 245 CD1 LEU A 18 26.517 -4.933 12.362 1.00 72.23 C ATOM 246 CD2 LEU A 18 27.669 -5.452 10.203 1.00 63.44 C ATOM 0 H LEU A 18 23.440 -3.339 9.154 1.00 52.21 H new ATOM 0 HA LEU A 18 24.461 -3.202 11.814 1.00 52.42 H new ATOM 0 HB2 LEU A 18 24.942 -4.996 10.147 1.00 44.13 H new ATOM 0 HB3 LEU A 18 25.822 -3.837 9.170 1.00 44.13 H new ATOM 0 HG LEU A 18 27.426 -3.511 11.060 1.00 0.34 H new ATOM 0 HD11 LEU A 18 27.443 -5.160 12.890 1.00 72.23 H new ATOM 0 HD12 LEU A 18 25.966 -4.167 12.908 1.00 72.23 H new ATOM 0 HD13 LEU A 18 25.909 -5.835 12.290 1.00 72.23 H new ATOM 0 HD21 LEU A 18 28.577 -5.674 10.763 1.00 63.44 H new ATOM 0 HD22 LEU A 18 27.089 -6.366 10.076 1.00 63.44 H new ATOM 0 HD23 LEU A 18 27.935 -5.052 9.225 1.00 63.44 H new ATOM 258 N GLY A 19 25.296 -0.858 9.737 1.00 24.41 N ATOM 259 CA GLY A 19 25.965 0.425 9.644 1.00 74.15 C ATOM 260 C GLY A 19 25.116 1.554 10.189 1.00 40.13 C ATOM 261 O GLY A 19 25.535 2.714 10.201 1.00 0.43 O ATOM 0 H GLY A 19 24.674 -1.074 8.958 1.00 24.41 H new ATOM 0 HA2 GLY A 19 26.906 0.383 10.193 1.00 74.15 H new ATOM 0 HA3 GLY A 19 26.212 0.629 8.602 1.00 74.15 H new ATOM 265 N LYS A 20 23.926 1.215 10.664 1.00 75.11 N ATOM 266 CA LYS A 20 22.980 2.213 11.148 1.00 14.53 C ATOM 267 C LYS A 20 23.247 2.522 12.618 1.00 72.01 C ATOM 268 O LYS A 20 22.383 2.348 13.477 1.00 0.23 O ATOM 269 CB LYS A 20 21.539 1.716 10.936 1.00 54.41 C ATOM 270 CG LYS A 20 20.486 2.818 10.864 1.00 32.42 C ATOM 271 CD LYS A 20 19.818 3.098 12.207 1.00 13.43 C ATOM 272 CE LYS A 20 19.002 1.908 12.700 1.00 73.44 C ATOM 273 NZ LYS A 20 19.846 0.844 13.311 1.00 24.53 N ATOM 0 H LYS A 20 23.591 0.254 10.725 1.00 75.11 H new ATOM 0 HA LYS A 20 23.109 3.136 10.582 1.00 14.53 H new ATOM 0 HB2 LYS A 20 21.502 1.136 10.014 1.00 54.41 H new ATOM 0 HB3 LYS A 20 21.280 1.038 11.749 1.00 54.41 H new ATOM 0 HG2 LYS A 20 20.952 3.733 10.499 1.00 32.42 H new ATOM 0 HG3 LYS A 20 19.724 2.537 10.138 1.00 32.42 H new ATOM 0 HD2 LYS A 20 20.580 3.346 12.946 1.00 13.43 H new ATOM 0 HD3 LYS A 20 19.169 3.969 12.114 1.00 13.43 H new ATOM 0 HE2 LYS A 20 18.272 2.252 13.433 1.00 73.44 H new ATOM 0 HE3 LYS A 20 18.442 1.487 11.865 1.00 73.44 H new ATOM 0 HZ1 LYS A 20 19.391 0.496 14.179 1.00 24.53 H new ATOM 0 HZ2 LYS A 20 19.955 0.058 12.638 1.00 24.53 H new ATOM 0 HZ3 LYS A 20 20.782 1.234 13.543 1.00 24.53 H new ATOM 287 N LEU A 21 24.473 2.938 12.901 1.00 33.11 N ATOM 288 CA LEU A 21 24.846 3.402 14.227 1.00 62.02 C ATOM 289 C LEU A 21 25.737 4.628 14.100 1.00 54.12 C ATOM 290 O LEU A 21 26.956 4.552 14.269 1.00 42.41 O ATOM 291 CB LEU A 21 25.567 2.313 15.043 1.00 65.22 C ATOM 292 CG LEU A 21 24.724 1.086 15.422 1.00 52.43 C ATOM 293 CD1 LEU A 21 24.776 0.026 14.330 1.00 33.31 C ATOM 294 CD2 LEU A 21 25.191 0.511 16.751 1.00 70.31 C ATOM 0 H LEU A 21 25.233 2.963 12.221 1.00 33.11 H new ATOM 0 HA LEU A 21 23.931 3.655 14.762 1.00 62.02 H new ATOM 0 HB2 LEU A 21 26.432 1.973 14.473 1.00 65.22 H new ATOM 0 HB3 LEU A 21 25.947 2.765 15.959 1.00 65.22 H new ATOM 0 HG LEU A 21 23.688 1.407 15.527 1.00 52.43 H new ATOM 0 HD11 LEU A 21 24.170 -0.831 14.625 1.00 33.31 H new ATOM 0 HD12 LEU A 21 24.387 0.442 13.400 1.00 33.31 H new ATOM 0 HD13 LEU A 21 25.808 -0.293 14.181 1.00 33.31 H new ATOM 0 HD21 LEU A 21 24.584 -0.358 17.005 1.00 70.31 H new ATOM 0 HD22 LEU A 21 26.236 0.212 16.671 1.00 70.31 H new ATOM 0 HD23 LEU A 21 25.088 1.266 17.530 1.00 70.31 H new ATOM 306 N GLY A 22 25.129 5.753 13.767 1.00 71.44 N ATOM 307 CA GLY A 22 25.883 6.972 13.561 1.00 42.32 C ATOM 308 C GLY A 22 25.499 7.664 12.272 1.00 3.00 C ATOM 309 O GLY A 22 25.557 8.892 12.173 1.00 22.43 O ATOM 0 H GLY A 22 24.122 5.846 13.635 1.00 71.44 H new ATOM 0 HA2 GLY A 22 25.715 7.648 14.399 1.00 42.32 H new ATOM 0 HA3 GLY A 22 26.948 6.741 13.545 1.00 42.32 H new ATOM 313 N LYS A 23 25.102 6.880 11.277 1.00 5.14 N ATOM 314 CA LYS A 23 24.678 7.438 9.998 1.00 4.52 C ATOM 315 C LYS A 23 23.251 7.953 10.114 1.00 3.40 C ATOM 316 O LYS A 23 22.814 8.800 9.336 1.00 74.22 O ATOM 317 CB LYS A 23 24.769 6.396 8.878 1.00 13.33 C ATOM 318 CG LYS A 23 23.679 5.334 8.928 1.00 21.51 C ATOM 319 CD LYS A 23 23.683 4.476 7.676 1.00 1.43 C ATOM 320 CE LYS A 23 23.536 5.327 6.424 1.00 24.40 C ATOM 321 NZ LYS A 23 23.710 4.529 5.183 1.00 21.23 N ATOM 0 H LYS A 23 25.065 5.862 11.330 1.00 5.14 H new ATOM 0 HA LYS A 23 25.346 8.261 9.745 1.00 4.52 H new ATOM 0 HB2 LYS A 23 24.720 6.907 7.916 1.00 13.33 H new ATOM 0 HB3 LYS A 23 25.741 5.906 8.930 1.00 13.33 H new ATOM 0 HG2 LYS A 23 23.825 4.702 9.804 1.00 21.51 H new ATOM 0 HG3 LYS A 23 22.707 5.814 9.039 1.00 21.51 H new ATOM 0 HD2 LYS A 23 24.611 3.907 7.625 1.00 1.43 H new ATOM 0 HD3 LYS A 23 22.869 3.753 7.725 1.00 1.43 H new ATOM 0 HE2 LYS A 23 22.552 5.796 6.418 1.00 24.40 H new ATOM 0 HE3 LYS A 23 24.272 6.131 6.444 1.00 24.40 H new ATOM 0 HZ1 LYS A 23 23.602 5.148 4.354 1.00 21.23 H new ATOM 0 HZ2 LYS A 23 24.658 4.102 5.175 1.00 21.23 H new ATOM 0 HZ3 LYS A 23 22.992 3.778 5.150 1.00 21.23 H new ATOM 335 N ASP A 24 22.542 7.435 11.107 1.00 53.50 N ATOM 336 CA ASP A 24 21.172 7.829 11.378 1.00 52.41 C ATOM 337 C ASP A 24 21.137 9.241 11.942 1.00 12.14 C ATOM 338 O ASP A 24 21.537 9.488 13.081 1.00 21.15 O ATOM 339 CB ASP A 24 20.511 6.832 12.343 1.00 45.13 C ATOM 340 CG ASP A 24 21.359 6.542 13.569 1.00 53.11 C ATOM 341 OD1 ASP A 24 22.502 6.060 13.411 1.00 62.34 O ATOM 342 OD2 ASP A 24 20.882 6.770 14.701 1.00 34.41 O ATOM 0 H ASP A 24 22.904 6.728 11.747 1.00 53.50 H new ATOM 0 HA ASP A 24 20.608 7.820 10.445 1.00 52.41 H new ATOM 0 HB2 ASP A 24 19.546 7.227 12.661 1.00 45.13 H new ATOM 0 HB3 ASP A 24 20.315 5.899 11.815 1.00 45.13 H new ATOM 347 N ALA A 25 20.695 10.170 11.113 1.00 31.24 N ATOM 348 CA ALA A 25 20.645 11.579 11.485 1.00 1.32 C ATOM 349 C ALA A 25 19.600 12.313 10.656 1.00 51.22 C ATOM 350 O ALA A 25 18.745 13.018 11.193 1.00 55.44 O ATOM 351 CB ALA A 25 22.009 12.221 11.295 1.00 33.01 C ATOM 0 H ALA A 25 20.362 9.975 10.169 1.00 31.24 H new ATOM 0 HA ALA A 25 20.366 11.649 12.536 1.00 1.32 H new ATOM 0 HB1 ALA A 25 21.958 13.273 11.576 1.00 33.01 H new ATOM 0 HB2 ALA A 25 22.741 11.713 11.922 1.00 33.01 H new ATOM 0 HB3 ALA A 25 22.307 12.139 10.250 1.00 33.01 H new ATOM 357 N VAL A 26 19.673 12.136 9.342 1.00 40.24 N ATOM 358 CA VAL A 26 18.711 12.747 8.433 1.00 30.24 C ATOM 359 C VAL A 26 17.344 12.123 8.658 1.00 5.44 C ATOM 360 O VAL A 26 16.315 12.796 8.618 1.00 15.03 O ATOM 361 CB VAL A 26 19.124 12.550 6.956 1.00 3.14 C ATOM 362 CG1 VAL A 26 18.223 13.352 6.031 1.00 4.55 C ATOM 363 CG2 VAL A 26 20.579 12.935 6.748 1.00 31.01 C ATOM 0 H VAL A 26 20.389 11.574 8.882 1.00 40.24 H new ATOM 0 HA VAL A 26 18.680 13.817 8.638 1.00 30.24 H new ATOM 0 HB VAL A 26 19.010 11.494 6.712 1.00 3.14 H new ATOM 0 HG11 VAL A 26 18.533 13.198 4.997 1.00 4.55 H new ATOM 0 HG12 VAL A 26 17.191 13.023 6.153 1.00 4.55 H new ATOM 0 HG13 VAL A 26 18.298 14.411 6.278 1.00 4.55 H new ATOM 0 HG21 VAL A 26 20.848 12.789 5.702 1.00 31.01 H new ATOM 0 HG22 VAL A 26 20.720 13.982 7.016 1.00 31.01 H new ATOM 0 HG23 VAL A 26 21.214 12.311 7.377 1.00 31.01 H new ATOM 373 N GLU A 27 17.365 10.835 8.939 1.00 61.24 N ATOM 374 CA GLU A 27 16.161 10.059 9.183 1.00 64.02 C ATOM 375 C GLU A 27 15.376 10.658 10.341 1.00 43.55 C ATOM 376 O GLU A 27 14.154 10.782 10.279 1.00 72.23 O ATOM 377 CB GLU A 27 16.529 8.604 9.512 1.00 0.42 C ATOM 378 CG GLU A 27 17.285 7.868 8.408 1.00 31.12 C ATOM 379 CD GLU A 27 18.640 8.477 8.081 1.00 52.34 C ATOM 380 OE1 GLU A 27 19.315 8.989 9.004 1.00 33.53 O ATOM 381 OE2 GLU A 27 19.021 8.465 6.892 1.00 24.23 O ATOM 0 H GLU A 27 18.225 10.291 9.005 1.00 61.24 H new ATOM 0 HA GLU A 27 15.546 10.081 8.284 1.00 64.02 H new ATOM 0 HB2 GLU A 27 17.136 8.594 10.417 1.00 0.42 H new ATOM 0 HB3 GLU A 27 15.614 8.054 9.735 1.00 0.42 H new ATOM 0 HG2 GLU A 27 17.427 6.830 8.707 1.00 31.12 H new ATOM 0 HG3 GLU A 27 16.674 7.859 7.506 1.00 31.12 H new ATOM 388 N ASP A 28 16.101 11.052 11.378 1.00 15.02 N ATOM 389 CA ASP A 28 15.507 11.607 12.591 1.00 42.40 C ATOM 390 C ASP A 28 14.710 12.875 12.294 1.00 13.40 C ATOM 391 O ASP A 28 13.535 12.980 12.646 1.00 45.01 O ATOM 392 CB ASP A 28 16.610 11.909 13.613 1.00 65.52 C ATOM 393 CG ASP A 28 16.088 12.555 14.883 1.00 1.43 C ATOM 394 OD1 ASP A 28 15.727 11.818 15.827 1.00 75.53 O ATOM 395 OD2 ASP A 28 16.061 13.802 14.954 1.00 62.12 O ATOM 0 H ASP A 28 17.119 10.997 11.404 1.00 15.02 H new ATOM 0 HA ASP A 28 14.818 10.868 13.000 1.00 42.40 H new ATOM 0 HB2 ASP A 28 17.123 10.982 13.869 1.00 65.52 H new ATOM 0 HB3 ASP A 28 17.350 12.567 13.156 1.00 65.52 H new ATOM 400 N LEU A 29 15.343 13.825 11.616 1.00 70.35 N ATOM 401 CA LEU A 29 14.728 15.125 11.383 1.00 33.53 C ATOM 402 C LEU A 29 13.750 15.104 10.209 1.00 1.01 C ATOM 403 O LEU A 29 12.808 15.897 10.165 1.00 12.03 O ATOM 404 CB LEU A 29 15.808 16.211 11.204 1.00 10.03 C ATOM 405 CG LEU A 29 16.970 15.877 10.257 1.00 0.44 C ATOM 406 CD1 LEU A 29 16.587 16.114 8.804 1.00 73.32 C ATOM 407 CD2 LEU A 29 18.197 16.697 10.623 1.00 61.41 C ATOM 0 H LEU A 29 16.277 13.720 11.220 1.00 70.35 H new ATOM 0 HA LEU A 29 14.139 15.371 12.267 1.00 33.53 H new ATOM 0 HB2 LEU A 29 15.323 17.117 10.841 1.00 10.03 H new ATOM 0 HB3 LEU A 29 16.224 16.443 12.185 1.00 10.03 H new ATOM 0 HG LEU A 29 17.204 14.818 10.370 1.00 0.44 H new ATOM 0 HD11 LEU A 29 17.432 15.868 8.160 1.00 73.32 H new ATOM 0 HD12 LEU A 29 15.737 15.483 8.544 1.00 73.32 H new ATOM 0 HD13 LEU A 29 16.318 17.161 8.665 1.00 73.32 H new ATOM 0 HD21 LEU A 29 19.014 16.452 9.945 1.00 61.41 H new ATOM 0 HD22 LEU A 29 17.963 17.758 10.540 1.00 61.41 H new ATOM 0 HD23 LEU A 29 18.494 16.470 11.647 1.00 61.41 H new ATOM 419 N GLU A 30 13.954 14.198 9.262 1.00 73.34 N ATOM 420 CA GLU A 30 13.046 14.090 8.127 1.00 65.35 C ATOM 421 C GLU A 30 11.786 13.324 8.505 1.00 63.31 C ATOM 422 O GLU A 30 10.720 13.555 7.934 1.00 74.55 O ATOM 423 CB GLU A 30 13.728 13.423 6.936 1.00 34.42 C ATOM 424 CG GLU A 30 14.741 14.319 6.246 1.00 32.41 C ATOM 425 CD GLU A 30 14.110 15.571 5.675 1.00 41.13 C ATOM 426 OE1 GLU A 30 13.611 15.519 4.531 1.00 3.10 O ATOM 427 OE2 GLU A 30 14.106 16.612 6.362 1.00 50.14 O ATOM 0 H GLU A 30 14.729 13.535 9.255 1.00 73.34 H new ATOM 0 HA GLU A 30 12.763 15.102 7.839 1.00 65.35 H new ATOM 0 HB2 GLU A 30 14.227 12.515 7.274 1.00 34.42 H new ATOM 0 HB3 GLU A 30 12.969 13.120 6.214 1.00 34.42 H new ATOM 0 HG2 GLU A 30 15.518 14.599 6.957 1.00 32.41 H new ATOM 0 HG3 GLU A 30 15.228 13.763 5.445 1.00 32.41 H new ATOM 434 N SER A 31 11.906 12.421 9.471 1.00 23.41 N ATOM 435 CA SER A 31 10.759 11.652 9.935 1.00 32.22 C ATOM 436 C SER A 31 9.718 12.585 10.546 1.00 33.23 C ATOM 437 O SER A 31 8.516 12.402 10.354 1.00 73.25 O ATOM 438 CB SER A 31 11.195 10.593 10.956 1.00 64.41 C ATOM 439 OG SER A 31 10.124 9.733 11.296 1.00 64.12 O ATOM 0 H SER A 31 12.782 12.204 9.946 1.00 23.41 H new ATOM 0 HA SER A 31 10.315 11.139 9.082 1.00 32.22 H new ATOM 0 HB2 SER A 31 12.018 10.007 10.546 1.00 64.41 H new ATOM 0 HB3 SER A 31 11.569 11.084 11.855 1.00 64.41 H new ATOM 0 HG SER A 31 10.318 9.290 12.148 1.00 64.12 H new ATOM 445 N VAL A 32 10.191 13.606 11.258 1.00 54.41 N ATOM 446 CA VAL A 32 9.308 14.589 11.871 1.00 62.13 C ATOM 447 C VAL A 32 8.516 15.339 10.802 1.00 62.21 C ATOM 448 O VAL A 32 7.291 15.450 10.884 1.00 31.15 O ATOM 449 CB VAL A 32 10.098 15.600 12.728 1.00 54.12 C ATOM 450 CG1 VAL A 32 9.158 16.577 13.417 1.00 55.12 C ATOM 451 CG2 VAL A 32 10.963 14.879 13.751 1.00 65.13 C ATOM 0 H VAL A 32 11.184 13.772 11.423 1.00 54.41 H new ATOM 0 HA VAL A 32 8.620 14.048 12.520 1.00 62.13 H new ATOM 0 HB VAL A 32 10.752 16.166 12.065 1.00 54.12 H new ATOM 0 HG11 VAL A 32 9.738 17.280 14.015 1.00 55.12 H new ATOM 0 HG12 VAL A 32 8.588 17.124 12.666 1.00 55.12 H new ATOM 0 HG13 VAL A 32 8.474 16.028 14.064 1.00 55.12 H new ATOM 0 HG21 VAL A 32 11.511 15.611 14.344 1.00 65.13 H new ATOM 0 HG22 VAL A 32 10.330 14.282 14.407 1.00 65.13 H new ATOM 0 HG23 VAL A 32 11.669 14.227 13.236 1.00 65.13 H new ATOM 461 N GLY A 33 9.222 15.829 9.788 1.00 13.00 N ATOM 462 CA GLY A 33 8.579 16.565 8.711 1.00 1.34 C ATOM 463 C GLY A 33 7.638 15.697 7.897 1.00 45.21 C ATOM 464 O GLY A 33 6.607 16.167 7.414 1.00 55.22 O ATOM 0 H GLY A 33 10.233 15.730 9.692 1.00 13.00 H new ATOM 0 HA2 GLY A 33 8.024 17.404 9.130 1.00 1.34 H new ATOM 0 HA3 GLY A 33 9.342 16.983 8.055 1.00 1.34 H new ATOM 468 N LYS A 34 7.985 14.423 7.764 1.00 1.32 N ATOM 469 CA LYS A 34 7.165 13.472 7.025 1.00 35.44 C ATOM 470 C LYS A 34 6.101 12.851 7.924 1.00 32.32 C ATOM 471 O LYS A 34 5.483 11.850 7.563 1.00 21.44 O ATOM 472 CB LYS A 34 8.047 12.378 6.414 1.00 13.32 C ATOM 473 CG LYS A 34 8.837 12.847 5.206 1.00 52.44 C ATOM 474 CD LYS A 34 9.939 11.867 4.842 1.00 51.14 C ATOM 475 CE LYS A 34 10.452 12.112 3.433 1.00 44.34 C ATOM 476 NZ LYS A 34 11.782 11.490 3.203 1.00 55.32 N ATOM 0 H LYS A 34 8.835 14.023 8.161 1.00 1.32 H new ATOM 0 HA LYS A 34 6.659 14.010 6.223 1.00 35.44 H new ATOM 0 HB2 LYS A 34 8.739 12.014 7.173 1.00 13.32 H new ATOM 0 HB3 LYS A 34 7.420 11.535 6.124 1.00 13.32 H new ATOM 0 HG2 LYS A 34 8.165 12.971 4.357 1.00 52.44 H new ATOM 0 HG3 LYS A 34 9.273 13.824 5.413 1.00 52.44 H new ATOM 0 HD2 LYS A 34 10.761 11.960 5.552 1.00 51.14 H new ATOM 0 HD3 LYS A 34 9.563 10.847 4.922 1.00 51.14 H new ATOM 0 HE2 LYS A 34 9.737 11.713 2.714 1.00 44.34 H new ATOM 0 HE3 LYS A 34 10.519 13.185 3.254 1.00 44.34 H new ATOM 0 HZ1 LYS A 34 11.805 11.060 2.256 1.00 55.32 H new ATOM 0 HZ2 LYS A 34 12.522 12.218 3.271 1.00 55.32 H new ATOM 0 HZ3 LYS A 34 11.951 10.757 3.921 1.00 55.32 H new ATOM 490 N GLY A 35 5.891 13.450 9.091 1.00 14.10 N ATOM 491 CA GLY A 35 4.870 12.972 9.997 1.00 73.25 C ATOM 492 C GLY A 35 5.406 11.961 10.984 1.00 42.22 C ATOM 493 O GLY A 35 5.240 10.754 10.797 1.00 65.43 O ATOM 0 H GLY A 35 6.413 14.261 9.424 1.00 14.10 H new ATOM 0 HA2 GLY A 35 4.445 13.816 10.540 1.00 73.25 H new ATOM 0 HA3 GLY A 35 4.060 12.522 9.423 1.00 73.25 H new ATOM 497 N ALA A 36 6.038 12.459 12.045 1.00 44.45 N ATOM 498 CA ALA A 36 6.602 11.602 13.085 1.00 4.11 C ATOM 499 C ALA A 36 5.526 10.724 13.719 1.00 12.12 C ATOM 500 O ALA A 36 5.821 9.662 14.266 1.00 13.24 O ATOM 501 CB ALA A 36 7.289 12.441 14.149 1.00 54.33 C ATOM 0 H ALA A 36 6.173 13.457 12.207 1.00 44.45 H new ATOM 0 HA ALA A 36 7.340 10.950 12.618 1.00 4.11 H new ATOM 0 HB1 ALA A 36 7.704 11.787 14.916 1.00 54.33 H new ATOM 0 HB2 ALA A 36 8.092 13.020 13.693 1.00 54.33 H new ATOM 0 HB3 ALA A 36 6.565 13.118 14.602 1.00 54.33 H new ATOM 507 N VAL A 37 4.283 11.183 13.636 1.00 71.32 N ATOM 508 CA VAL A 37 3.142 10.428 14.132 1.00 43.53 C ATOM 509 C VAL A 37 3.082 9.056 13.467 1.00 14.31 C ATOM 510 O VAL A 37 2.963 8.037 14.142 1.00 23.11 O ATOM 511 CB VAL A 37 1.819 11.180 13.869 1.00 64.00 C ATOM 512 CG1 VAL A 37 0.630 10.387 14.392 1.00 12.14 C ATOM 513 CG2 VAL A 37 1.854 12.564 14.501 1.00 32.12 C ATOM 0 H VAL A 37 4.040 12.084 13.225 1.00 71.32 H new ATOM 0 HA VAL A 37 3.269 10.307 15.208 1.00 43.53 H new ATOM 0 HB VAL A 37 1.705 11.294 12.791 1.00 64.00 H new ATOM 0 HG11 VAL A 37 -0.290 10.938 14.195 1.00 12.14 H new ATOM 0 HG12 VAL A 37 0.589 9.420 13.891 1.00 12.14 H new ATOM 0 HG13 VAL A 37 0.738 10.234 15.466 1.00 12.14 H new ATOM 0 HG21 VAL A 37 0.913 13.078 14.304 1.00 32.12 H new ATOM 0 HG22 VAL A 37 1.998 12.469 15.577 1.00 32.12 H new ATOM 0 HG23 VAL A 37 2.677 13.138 14.075 1.00 32.12 H new ATOM 523 N HIS A 38 3.206 9.038 12.145 1.00 53.33 N ATOM 524 CA HIS A 38 3.129 7.796 11.384 1.00 33.14 C ATOM 525 C HIS A 38 4.303 6.884 11.710 1.00 73.32 C ATOM 526 O HIS A 38 4.146 5.666 11.764 1.00 73.13 O ATOM 527 CB HIS A 38 3.088 8.074 9.874 1.00 74.41 C ATOM 528 CG HIS A 38 3.090 6.829 9.029 1.00 10.30 C ATOM 529 ND1 HIS A 38 3.987 6.618 8.003 1.00 54.24 N ATOM 530 CD2 HIS A 38 2.305 5.721 9.069 1.00 22.41 C ATOM 531 CE1 HIS A 38 3.752 5.445 7.446 1.00 42.24 C ATOM 532 NE2 HIS A 38 2.742 4.879 8.077 1.00 0.11 N ATOM 0 H HIS A 38 3.361 9.871 11.577 1.00 53.33 H new ATOM 0 HA HIS A 38 2.205 7.294 11.670 1.00 33.14 H new ATOM 0 HB2 HIS A 38 2.196 8.656 9.645 1.00 74.41 H new ATOM 0 HB3 HIS A 38 3.947 8.688 9.603 1.00 74.41 H new ATOM 0 HD2 HIS A 38 1.490 5.537 9.753 1.00 22.41 H new ATOM 0 HE1 HIS A 38 4.295 5.021 6.614 1.00 42.24 H new ATOM 0 HE2 HIS A 38 2.349 3.963 7.862 1.00 0.11 H new ATOM 541 N ASP A 39 5.472 7.473 11.930 1.00 22.25 N ATOM 542 CA ASP A 39 6.675 6.691 12.192 1.00 10.13 C ATOM 543 C ASP A 39 6.496 5.835 13.442 1.00 45.11 C ATOM 544 O ASP A 39 6.605 4.613 13.386 1.00 62.23 O ATOM 545 CB ASP A 39 7.892 7.605 12.351 1.00 12.35 C ATOM 546 CG ASP A 39 9.193 6.828 12.388 1.00 51.33 C ATOM 547 OD1 ASP A 39 9.779 6.597 11.309 1.00 2.13 O ATOM 548 OD2 ASP A 39 9.637 6.442 13.491 1.00 53.33 O ATOM 0 H ASP A 39 5.613 8.483 11.932 1.00 22.25 H new ATOM 0 HA ASP A 39 6.844 6.034 11.339 1.00 10.13 H new ATOM 0 HB2 ASP A 39 7.920 8.317 11.526 1.00 12.35 H new ATOM 0 HB3 ASP A 39 7.791 8.185 13.269 1.00 12.35 H new ATOM 553 N VAL A 40 6.186 6.480 14.560 1.00 42.24 N ATOM 554 CA VAL A 40 6.000 5.769 15.820 1.00 54.40 C ATOM 555 C VAL A 40 4.751 4.881 15.766 1.00 40.31 C ATOM 556 O VAL A 40 4.756 3.758 16.269 1.00 44.15 O ATOM 557 CB VAL A 40 5.925 6.747 17.023 1.00 22.20 C ATOM 558 CG1 VAL A 40 4.771 7.730 16.878 1.00 33.21 C ATOM 559 CG2 VAL A 40 5.816 5.985 18.336 1.00 63.35 C ATOM 0 H VAL A 40 6.058 7.490 14.621 1.00 42.24 H new ATOM 0 HA VAL A 40 6.871 5.131 15.967 1.00 54.40 H new ATOM 0 HB VAL A 40 6.851 7.322 17.032 1.00 22.20 H new ATOM 0 HG11 VAL A 40 4.751 8.398 17.739 1.00 33.21 H new ATOM 0 HG12 VAL A 40 4.904 8.315 15.968 1.00 33.21 H new ATOM 0 HG13 VAL A 40 3.831 7.182 16.823 1.00 33.21 H new ATOM 0 HG21 VAL A 40 5.765 6.692 19.164 1.00 63.35 H new ATOM 0 HG22 VAL A 40 4.915 5.371 18.327 1.00 63.35 H new ATOM 0 HG23 VAL A 40 6.690 5.345 18.459 1.00 63.35 H new ATOM 569 N LYS A 41 3.700 5.376 15.120 1.00 21.25 N ATOM 570 CA LYS A 41 2.441 4.646 15.019 1.00 34.22 C ATOM 571 C LYS A 41 2.628 3.333 14.269 1.00 11.31 C ATOM 572 O LYS A 41 2.157 2.280 14.711 1.00 24.34 O ATOM 573 CB LYS A 41 1.393 5.514 14.316 1.00 33.43 C ATOM 574 CG LYS A 41 0.061 4.821 14.079 1.00 51.11 C ATOM 575 CD LYS A 41 -0.530 4.299 15.375 1.00 62.44 C ATOM 576 CE LYS A 41 -1.868 3.623 15.142 1.00 22.41 C ATOM 577 NZ LYS A 41 -2.344 2.920 16.361 1.00 32.12 N ATOM 0 H LYS A 41 3.696 6.285 14.656 1.00 21.25 H new ATOM 0 HA LYS A 41 2.097 4.411 16.026 1.00 34.22 H new ATOM 0 HB2 LYS A 41 1.222 6.410 14.913 1.00 33.43 H new ATOM 0 HB3 LYS A 41 1.794 5.842 13.357 1.00 33.43 H new ATOM 0 HG2 LYS A 41 -0.636 5.518 13.614 1.00 51.11 H new ATOM 0 HG3 LYS A 41 0.198 3.995 13.381 1.00 51.11 H new ATOM 0 HD2 LYS A 41 0.162 3.592 15.833 1.00 62.44 H new ATOM 0 HD3 LYS A 41 -0.655 5.123 16.077 1.00 62.44 H new ATOM 0 HE2 LYS A 41 -2.605 4.367 14.839 1.00 22.41 H new ATOM 0 HE3 LYS A 41 -1.779 2.911 14.322 1.00 22.41 H new ATOM 0 HZ1 LYS A 41 -3.261 2.469 16.166 1.00 32.12 H new ATOM 0 HZ2 LYS A 41 -1.652 2.193 16.635 1.00 32.12 H new ATOM 0 HZ3 LYS A 41 -2.453 3.605 17.136 1.00 32.12 H new ATOM 591 N ASP A 42 3.333 3.399 13.150 1.00 43.34 N ATOM 592 CA ASP A 42 3.511 2.239 12.287 1.00 43.34 C ATOM 593 C ASP A 42 4.410 1.198 12.943 1.00 31.32 C ATOM 594 O ASP A 42 4.175 0.001 12.811 1.00 74.53 O ATOM 595 CB ASP A 42 4.092 2.659 10.937 1.00 3.30 C ATOM 596 CG ASP A 42 3.964 1.577 9.886 1.00 34.21 C ATOM 597 OD1 ASP A 42 2.879 1.468 9.276 1.00 31.44 O ATOM 598 OD2 ASP A 42 4.945 0.843 9.651 1.00 54.21 O ATOM 0 H ASP A 42 3.793 4.246 12.817 1.00 43.34 H new ATOM 0 HA ASP A 42 2.531 1.790 12.125 1.00 43.34 H new ATOM 0 HB2 ASP A 42 3.583 3.559 10.591 1.00 3.30 H new ATOM 0 HB3 ASP A 42 5.144 2.916 11.062 1.00 3.30 H new ATOM 603 N VAL A 43 5.430 1.655 13.664 1.00 34.23 N ATOM 604 CA VAL A 43 6.339 0.743 14.357 1.00 53.04 C ATOM 605 C VAL A 43 5.612 0.006 15.480 1.00 34.44 C ATOM 606 O VAL A 43 5.855 -1.173 15.724 1.00 30.21 O ATOM 607 CB VAL A 43 7.570 1.487 14.930 1.00 44.40 C ATOM 608 CG1 VAL A 43 8.462 0.544 15.725 1.00 43.13 C ATOM 609 CG2 VAL A 43 8.362 2.137 13.807 1.00 25.14 C ATOM 0 H VAL A 43 5.648 2.644 13.784 1.00 34.23 H new ATOM 0 HA VAL A 43 6.691 0.019 13.622 1.00 53.04 H new ATOM 0 HB VAL A 43 7.210 2.262 15.606 1.00 44.40 H new ATOM 0 HG11 VAL A 43 9.318 1.095 16.115 1.00 43.13 H new ATOM 0 HG12 VAL A 43 7.896 0.120 16.554 1.00 43.13 H new ATOM 0 HG13 VAL A 43 8.812 -0.259 15.076 1.00 43.13 H new ATOM 0 HG21 VAL A 43 9.225 2.657 14.224 1.00 25.14 H new ATOM 0 HG22 VAL A 43 8.702 1.371 13.110 1.00 25.14 H new ATOM 0 HG23 VAL A 43 7.728 2.851 13.280 1.00 25.14 H new ATOM 619 N LEU A 44 4.699 0.702 16.146 1.00 73.54 N ATOM 620 CA LEU A 44 3.933 0.104 17.234 1.00 3.34 C ATOM 621 C LEU A 44 2.891 -0.874 16.703 1.00 42.14 C ATOM 622 O LEU A 44 2.357 -1.691 17.455 1.00 32.10 O ATOM 623 CB LEU A 44 3.254 1.185 18.077 1.00 34.14 C ATOM 624 CG LEU A 44 4.209 2.152 18.776 1.00 24.42 C ATOM 625 CD1 LEU A 44 3.434 3.211 19.544 1.00 74.21 C ATOM 626 CD2 LEU A 44 5.148 1.397 19.707 1.00 12.43 C ATOM 0 H LEU A 44 4.471 1.677 15.953 1.00 73.54 H new ATOM 0 HA LEU A 44 4.631 -0.447 17.864 1.00 3.34 H new ATOM 0 HB2 LEU A 44 2.585 1.759 17.435 1.00 34.14 H new ATOM 0 HB3 LEU A 44 2.634 0.701 18.832 1.00 34.14 H new ATOM 0 HG LEU A 44 4.808 2.651 18.014 1.00 24.42 H new ATOM 0 HD11 LEU A 44 4.133 3.889 20.034 1.00 74.21 H new ATOM 0 HD12 LEU A 44 2.806 3.774 18.854 1.00 74.21 H new ATOM 0 HD13 LEU A 44 2.808 2.730 20.295 1.00 74.21 H new ATOM 0 HD21 LEU A 44 5.820 2.102 20.196 1.00 12.43 H new ATOM 0 HD22 LEU A 44 4.565 0.869 20.462 1.00 12.43 H new ATOM 0 HD23 LEU A 44 5.732 0.679 19.131 1.00 12.43 H new ATOM 638 N ASP A 45 2.606 -0.784 15.412 1.00 41.31 N ATOM 639 CA ASP A 45 1.677 -1.700 14.766 1.00 34.33 C ATOM 640 C ASP A 45 2.439 -2.860 14.142 1.00 61.42 C ATOM 641 O ASP A 45 2.150 -4.027 14.407 1.00 43.23 O ATOM 642 CB ASP A 45 0.859 -0.975 13.697 1.00 65.31 C ATOM 643 CG ASP A 45 -0.105 -1.903 12.986 1.00 31.04 C ATOM 644 OD1 ASP A 45 -1.207 -2.145 13.523 1.00 20.41 O ATOM 645 OD2 ASP A 45 0.226 -2.382 11.880 1.00 72.14 O ATOM 0 H ASP A 45 3.007 -0.083 14.789 1.00 41.31 H new ATOM 0 HA ASP A 45 0.992 -2.087 15.521 1.00 34.33 H new ATOM 0 HB2 ASP A 45 0.302 -0.160 14.159 1.00 65.31 H new ATOM 0 HB3 ASP A 45 1.534 -0.527 12.968 1.00 65.31 H new ATOM 650 N SER A 46 3.429 -2.526 13.331 1.00 52.51 N ATOM 651 CA SER A 46 4.260 -3.527 12.687 1.00 61.22 C ATOM 652 C SER A 46 5.485 -3.805 13.547 1.00 61.20 C ATOM 653 O SER A 46 6.581 -3.306 13.280 1.00 43.33 O ATOM 654 CB SER A 46 4.674 -3.058 11.287 1.00 62.35 C ATOM 655 OG SER A 46 5.451 -4.040 10.618 1.00 22.31 O ATOM 0 H SER A 46 3.677 -1.563 13.103 1.00 52.51 H new ATOM 0 HA SER A 46 3.690 -4.450 12.579 1.00 61.22 H new ATOM 0 HB2 SER A 46 3.784 -2.834 10.699 1.00 62.35 H new ATOM 0 HB3 SER A 46 5.245 -2.133 11.366 1.00 62.35 H new ATOM 0 HG SER A 46 5.698 -3.712 9.728 1.00 22.31 H new ATOM 661 N VAL A 47 5.284 -4.581 14.602 1.00 23.43 N ATOM 662 CA VAL A 47 6.353 -4.895 15.535 1.00 63.51 C ATOM 663 C VAL A 47 7.206 -6.042 15.001 1.00 71.34 C ATOM 664 O VAL A 47 6.678 -7.045 14.512 1.00 53.44 O ATOM 665 CB VAL A 47 5.793 -5.270 16.929 1.00 62.50 C ATOM 666 CG1 VAL A 47 6.918 -5.509 17.928 1.00 41.25 C ATOM 667 CG2 VAL A 47 4.851 -4.186 17.436 1.00 23.15 C ATOM 0 H VAL A 47 4.386 -5.006 14.833 1.00 23.43 H new ATOM 0 HA VAL A 47 6.970 -4.003 15.640 1.00 63.51 H new ATOM 0 HB VAL A 47 5.232 -6.199 16.826 1.00 62.50 H new ATOM 0 HG11 VAL A 47 6.494 -5.770 18.898 1.00 41.25 H new ATOM 0 HG12 VAL A 47 7.550 -6.325 17.576 1.00 41.25 H new ATOM 0 HG13 VAL A 47 7.516 -4.603 18.026 1.00 41.25 H new ATOM 0 HG21 VAL A 47 4.467 -4.467 18.417 1.00 23.15 H new ATOM 0 HG22 VAL A 47 5.391 -3.242 17.514 1.00 23.15 H new ATOM 0 HG23 VAL A 47 4.020 -4.072 16.740 1.00 23.15 H new ATOM 677 N LEU A 48 8.518 -5.883 15.075 1.00 31.13 N ATOM 678 CA LEU A 48 9.438 -6.928 14.660 1.00 0.32 C ATOM 679 C LEU A 48 9.836 -7.775 15.862 1.00 31.45 C ATOM 680 O LEU A 48 10.868 -7.465 16.495 1.00 24.33 O ATOM 681 CB LEU A 48 10.690 -6.330 13.998 1.00 23.14 C ATOM 682 CG LEU A 48 10.514 -5.814 12.561 1.00 14.23 C ATOM 683 CD1 LEU A 48 9.928 -6.897 11.669 1.00 45.55 C ATOM 684 CD2 LEU A 48 9.656 -4.558 12.521 1.00 45.04 C ATOM 685 OXT LEU A 48 9.099 -8.729 16.183 1.00 0.00 O ATOM 0 H LEU A 48 8.970 -5.036 15.420 1.00 31.13 H new ATOM 0 HA LEU A 48 8.934 -7.557 13.926 1.00 0.32 H new ATOM 0 HB2 LEU A 48 11.045 -5.506 14.617 1.00 23.14 H new ATOM 0 HB3 LEU A 48 11.473 -7.088 13.997 1.00 23.14 H new ATOM 0 HG LEU A 48 11.501 -5.551 12.180 1.00 14.23 H new ATOM 0 HD11 LEU A 48 9.812 -6.511 10.656 1.00 45.55 H new ATOM 0 HD12 LEU A 48 10.597 -7.758 11.655 1.00 45.55 H new ATOM 0 HD13 LEU A 48 8.955 -7.200 12.056 1.00 45.55 H new ATOM 0 HD21 LEU A 48 9.552 -4.221 11.490 1.00 45.04 H new ATOM 0 HD22 LEU A 48 8.670 -4.777 12.932 1.00 45.04 H new ATOM 0 HD23 LEU A 48 10.130 -3.775 13.113 1.00 45.04 H new TER 697 LEU A 48