USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=8 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+ -128:sc= 0.105 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.032 USER MOD Single : A 2 SER OG : rot 51:sc= 0.0941 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 168:sc= 0.833 (180deg=0.456!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -158:sc= 1.2 (180deg=1.01) USER MOD Single : A 38 HIS : no HD1:sc= -0.238 X(o=-0.24,f=-0.014) USER MOD Single : A 41 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00105) USER MOD Single : A 46 SER OG : rot -9:sc= 0.076 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.026 25.993 8.734 1.00 2.00 N ATOM 2 CA SER A 1 1.967 26.915 8.292 1.00 34.22 C ATOM 3 C SER A 1 2.000 28.194 9.116 1.00 40.44 C ATOM 4 O SER A 1 2.579 28.222 10.205 1.00 64.00 O ATOM 5 CB SER A 1 0.603 26.229 8.411 1.00 62.50 C ATOM 6 OG SER A 1 0.432 25.625 9.684 1.00 21.33 O ATOM 0 H1 SER A 1 3.588 25.691 7.913 1.00 2.00 H new ATOM 0 H2 SER A 1 3.644 26.476 9.417 1.00 2.00 H new ATOM 0 H3 SER A 1 2.596 25.160 9.184 1.00 2.00 H new ATOM 0 HA SER A 1 2.137 27.180 7.249 1.00 34.22 H new ATOM 0 HB2 SER A 1 -0.188 26.960 8.245 1.00 62.50 H new ATOM 0 HB3 SER A 1 0.506 25.472 7.632 1.00 62.50 H new ATOM 0 HG SER A 1 -0.449 25.198 9.728 1.00 21.33 H new ATOM 14 N SER A 2 1.398 29.248 8.590 1.00 54.20 N ATOM 15 CA SER A 2 1.336 30.519 9.285 1.00 74.21 C ATOM 16 C SER A 2 0.202 30.523 10.304 1.00 41.53 C ATOM 17 O SER A 2 -0.971 30.665 9.953 1.00 54.13 O ATOM 18 CB SER A 2 1.163 31.645 8.270 1.00 24.11 C ATOM 19 OG SER A 2 0.349 31.221 7.187 1.00 61.54 O ATOM 0 H SER A 2 0.943 29.246 7.677 1.00 54.20 H new ATOM 0 HA SER A 2 2.267 30.675 9.830 1.00 74.21 H new ATOM 0 HB2 SER A 2 0.712 32.512 8.753 1.00 24.11 H new ATOM 0 HB3 SER A 2 2.138 31.959 7.898 1.00 24.11 H new ATOM 0 HG SER A 2 -0.480 30.830 7.534 1.00 61.54 H new ATOM 25 N LEU A 3 0.562 30.345 11.564 1.00 70.41 N ATOM 26 CA LEU A 3 -0.408 30.307 12.643 1.00 21.11 C ATOM 27 C LEU A 3 -0.566 31.695 13.245 1.00 50.24 C ATOM 28 O LEU A 3 -1.675 32.143 13.546 1.00 64.43 O ATOM 29 CB LEU A 3 0.048 29.318 13.719 1.00 33.33 C ATOM 30 CG LEU A 3 0.282 27.887 13.230 1.00 2.43 C ATOM 31 CD1 LEU A 3 0.944 27.050 14.312 1.00 24.43 C ATOM 32 CD2 LEU A 3 -1.030 27.254 12.803 1.00 61.24 C ATOM 0 H LEU A 3 1.529 30.224 11.866 1.00 70.41 H new ATOM 0 HA LEU A 3 -1.370 29.981 12.247 1.00 21.11 H new ATOM 0 HB2 LEU A 3 0.972 29.689 14.163 1.00 33.33 H new ATOM 0 HB3 LEU A 3 -0.700 29.297 14.511 1.00 33.33 H new ATOM 0 HG LEU A 3 0.949 27.924 12.369 1.00 2.43 H new ATOM 0 HD11 LEU A 3 1.101 26.036 13.943 1.00 24.43 H new ATOM 0 HD12 LEU A 3 1.904 27.492 14.578 1.00 24.43 H new ATOM 0 HD13 LEU A 3 0.302 27.020 15.193 1.00 24.43 H new ATOM 0 HD21 LEU A 3 -0.848 26.236 12.458 1.00 61.24 H new ATOM 0 HD22 LEU A 3 -1.716 27.232 13.650 1.00 61.24 H new ATOM 0 HD23 LEU A 3 -1.470 27.838 11.995 1.00 61.24 H new ATOM 44 N LEU A 4 0.556 32.374 13.411 1.00 3.33 N ATOM 45 CA LEU A 4 0.565 33.736 13.920 1.00 75.23 C ATOM 46 C LEU A 4 1.240 34.644 12.904 1.00 45.42 C ATOM 47 O LEU A 4 1.913 34.157 11.993 1.00 24.00 O ATOM 48 CB LEU A 4 1.305 33.832 15.265 1.00 1.11 C ATOM 49 CG LEU A 4 0.728 33.007 16.427 1.00 24.51 C ATOM 50 CD1 LEU A 4 1.131 31.545 16.319 1.00 52.23 C ATOM 51 CD2 LEU A 4 1.183 33.585 17.757 1.00 41.32 C ATOM 0 H LEU A 4 1.481 32.000 13.199 1.00 3.33 H new ATOM 0 HA LEU A 4 -0.467 34.047 14.081 1.00 75.23 H new ATOM 0 HB2 LEU A 4 2.339 33.524 15.108 1.00 1.11 H new ATOM 0 HB3 LEU A 4 1.327 34.879 15.568 1.00 1.11 H new ATOM 0 HG LEU A 4 -0.359 33.059 16.371 1.00 24.51 H new ATOM 0 HD11 LEU A 4 0.708 30.988 17.155 1.00 52.23 H new ATOM 0 HD12 LEU A 4 0.757 31.133 15.382 1.00 52.23 H new ATOM 0 HD13 LEU A 4 2.218 31.464 16.343 1.00 52.23 H new ATOM 0 HD21 LEU A 4 0.768 32.992 18.572 1.00 41.32 H new ATOM 0 HD22 LEU A 4 2.271 33.563 17.810 1.00 41.32 H new ATOM 0 HD23 LEU A 4 0.836 34.615 17.844 1.00 41.32 H new ATOM 63 N GLU A 5 1.065 35.952 13.056 1.00 73.23 N ATOM 64 CA GLU A 5 1.724 36.913 12.176 1.00 40.03 C ATOM 65 C GLU A 5 3.237 36.814 12.332 1.00 75.31 C ATOM 66 O GLU A 5 3.992 37.176 11.430 1.00 20.11 O ATOM 67 CB GLU A 5 1.266 38.349 12.462 1.00 71.13 C ATOM 68 CG GLU A 5 -0.241 38.546 12.411 1.00 70.43 C ATOM 69 CD GLU A 5 -0.915 38.202 13.721 1.00 32.54 C ATOM 70 OE1 GLU A 5 -1.242 37.017 13.939 1.00 21.04 O ATOM 71 OE2 GLU A 5 -1.110 39.117 14.547 1.00 53.53 O ATOM 0 H GLU A 5 0.476 36.371 13.776 1.00 73.23 H new ATOM 0 HA GLU A 5 1.445 36.668 11.151 1.00 40.03 H new ATOM 0 HB2 GLU A 5 1.626 38.643 13.448 1.00 71.13 H new ATOM 0 HB3 GLU A 5 1.733 39.018 11.739 1.00 71.13 H new ATOM 0 HG2 GLU A 5 -0.460 39.582 12.155 1.00 70.43 H new ATOM 0 HG3 GLU A 5 -0.659 37.926 11.618 1.00 70.43 H new ATOM 78 N LYS A 6 3.662 36.326 13.492 1.00 24.10 N ATOM 79 CA LYS A 6 5.066 36.042 13.754 1.00 65.02 C ATOM 80 C LYS A 6 5.621 35.060 12.724 1.00 23.24 C ATOM 81 O LYS A 6 6.681 35.284 12.139 1.00 3.44 O ATOM 82 CB LYS A 6 5.221 35.449 15.158 1.00 4.23 C ATOM 83 CG LYS A 6 6.646 35.039 15.495 1.00 44.33 C ATOM 84 CD LYS A 6 6.710 34.177 16.745 1.00 62.34 C ATOM 85 CE LYS A 6 6.277 34.941 17.984 1.00 0.15 C ATOM 86 NZ LYS A 6 6.266 34.072 19.189 1.00 54.24 N ATOM 0 H LYS A 6 3.043 36.117 14.275 1.00 24.10 H new ATOM 0 HA LYS A 6 5.625 36.975 13.684 1.00 65.02 H new ATOM 0 HB2 LYS A 6 4.880 36.180 15.891 1.00 4.23 H new ATOM 0 HB3 LYS A 6 4.571 34.579 15.249 1.00 4.23 H new ATOM 0 HG2 LYS A 6 7.074 34.492 14.655 1.00 44.33 H new ATOM 0 HG3 LYS A 6 7.256 35.931 15.638 1.00 44.33 H new ATOM 0 HD2 LYS A 6 6.072 33.303 16.616 1.00 62.34 H new ATOM 0 HD3 LYS A 6 7.728 33.811 16.882 1.00 62.34 H new ATOM 0 HE2 LYS A 6 6.951 35.782 18.148 1.00 0.15 H new ATOM 0 HE3 LYS A 6 5.282 35.357 17.826 1.00 0.15 H new ATOM 0 HZ1 LYS A 6 5.966 34.628 20.015 1.00 54.24 H new ATOM 0 HZ2 LYS A 6 5.604 33.284 19.042 1.00 54.24 H new ATOM 0 HZ3 LYS A 6 7.221 33.695 19.354 1.00 54.24 H new ATOM 100 N GLY A 7 4.880 33.986 12.494 1.00 44.11 N ATOM 101 CA GLY A 7 5.337 32.937 11.605 1.00 11.32 C ATOM 102 C GLY A 7 4.837 33.123 10.191 1.00 51.51 C ATOM 103 O GLY A 7 4.723 32.159 9.438 1.00 35.14 O ATOM 0 H GLY A 7 3.964 33.822 12.911 1.00 44.11 H new ATOM 0 HA2 GLY A 7 6.427 32.916 11.602 1.00 11.32 H new ATOM 0 HA3 GLY A 7 5.000 31.972 11.983 1.00 11.32 H new ATOM 107 N LEU A 8 4.536 34.363 9.829 1.00 50.03 N ATOM 108 CA LEU A 8 4.085 34.670 8.482 1.00 32.15 C ATOM 109 C LEU A 8 5.243 34.472 7.513 1.00 25.41 C ATOM 110 O LEU A 8 5.150 33.691 6.569 1.00 45.53 O ATOM 111 CB LEU A 8 3.544 36.109 8.411 1.00 44.11 C ATOM 112 CG LEU A 8 2.689 36.454 7.181 1.00 73.24 C ATOM 113 CD1 LEU A 8 1.874 37.712 7.447 1.00 61.34 C ATOM 114 CD2 LEU A 8 3.558 36.645 5.941 1.00 71.35 C ATOM 0 H LEU A 8 4.596 35.170 10.450 1.00 50.03 H new ATOM 0 HA LEU A 8 3.272 33.999 8.206 1.00 32.15 H new ATOM 0 HB2 LEU A 8 2.949 36.295 9.305 1.00 44.11 H new ATOM 0 HB3 LEU A 8 4.390 36.795 8.443 1.00 44.11 H new ATOM 0 HG LEU A 8 2.012 35.620 6.995 1.00 73.24 H new ATOM 0 HD11 LEU A 8 1.272 37.948 6.570 1.00 61.34 H new ATOM 0 HD12 LEU A 8 1.219 37.547 8.303 1.00 61.34 H new ATOM 0 HD13 LEU A 8 2.547 38.543 7.659 1.00 61.34 H new ATOM 0 HD21 LEU A 8 2.925 36.888 5.087 1.00 71.35 H new ATOM 0 HD22 LEU A 8 4.264 37.458 6.113 1.00 71.35 H new ATOM 0 HD23 LEU A 8 4.107 35.726 5.736 1.00 71.35 H new ATOM 126 N ASP A 9 6.347 35.165 7.778 1.00 40.44 N ATOM 127 CA ASP A 9 7.549 35.050 6.960 1.00 52.15 C ATOM 128 C ASP A 9 8.261 33.729 7.233 1.00 74.52 C ATOM 129 O ASP A 9 8.949 33.190 6.364 1.00 71.25 O ATOM 130 CB ASP A 9 8.496 36.232 7.223 1.00 25.05 C ATOM 131 CG ASP A 9 8.855 36.389 8.690 1.00 33.31 C ATOM 132 OD1 ASP A 9 8.038 36.955 9.447 1.00 51.01 O ATOM 133 OD2 ASP A 9 9.956 35.963 9.093 1.00 61.04 O ATOM 0 H ASP A 9 6.433 35.816 8.558 1.00 40.44 H new ATOM 0 HA ASP A 9 7.251 35.071 5.912 1.00 52.15 H new ATOM 0 HB2 ASP A 9 9.409 36.095 6.644 1.00 25.05 H new ATOM 0 HB3 ASP A 9 8.029 37.151 6.869 1.00 25.05 H new ATOM 138 N GLY A 10 8.070 33.202 8.436 1.00 40.11 N ATOM 139 CA GLY A 10 8.684 31.940 8.809 1.00 44.52 C ATOM 140 C GLY A 10 8.026 30.757 8.129 1.00 52.12 C ATOM 141 O GLY A 10 8.652 29.716 7.937 1.00 75.22 O ATOM 0 H GLY A 10 7.497 33.628 9.165 1.00 40.11 H new ATOM 0 HA2 GLY A 10 9.742 31.963 8.549 1.00 44.52 H new ATOM 0 HA3 GLY A 10 8.623 31.815 9.890 1.00 44.52 H new ATOM 145 N ALA A 11 6.762 30.920 7.756 1.00 71.44 N ATOM 146 CA ALA A 11 6.030 29.874 7.055 1.00 54.21 C ATOM 147 C ALA A 11 6.698 29.549 5.725 1.00 72.31 C ATOM 148 O ALA A 11 6.740 28.394 5.303 1.00 44.34 O ATOM 149 CB ALA A 11 4.588 30.295 6.832 1.00 33.45 C ATOM 0 H ALA A 11 6.223 31.768 7.928 1.00 71.44 H new ATOM 0 HA ALA A 11 6.040 28.976 7.673 1.00 54.21 H new ATOM 0 HB1 ALA A 11 4.055 29.503 6.307 1.00 33.45 H new ATOM 0 HB2 ALA A 11 4.110 30.479 7.794 1.00 33.45 H new ATOM 0 HB3 ALA A 11 4.563 31.206 6.235 1.00 33.45 H new ATOM 155 N LYS A 12 7.217 30.579 5.069 1.00 71.52 N ATOM 156 CA LYS A 12 7.943 30.389 3.823 1.00 51.33 C ATOM 157 C LYS A 12 9.405 30.101 4.128 1.00 23.04 C ATOM 158 O LYS A 12 9.992 29.170 3.576 1.00 71.13 O ATOM 159 CB LYS A 12 7.840 31.621 2.915 1.00 62.33 C ATOM 160 CG LYS A 12 6.415 32.057 2.590 1.00 23.01 C ATOM 161 CD LYS A 12 5.828 32.922 3.693 1.00 20.24 C ATOM 162 CE LYS A 12 4.498 33.546 3.287 1.00 42.02 C ATOM 163 NZ LYS A 12 3.411 32.541 3.138 1.00 62.44 N ATOM 0 H LYS A 12 7.149 31.549 5.378 1.00 71.52 H new ATOM 0 HA LYS A 12 7.496 29.546 3.296 1.00 51.33 H new ATOM 0 HB2 LYS A 12 8.359 32.452 3.393 1.00 62.33 H new ATOM 0 HB3 LYS A 12 8.363 31.412 1.982 1.00 62.33 H new ATOM 0 HG2 LYS A 12 6.409 32.610 1.651 1.00 23.01 H new ATOM 0 HG3 LYS A 12 5.789 31.177 2.445 1.00 23.01 H new ATOM 0 HD2 LYS A 12 5.686 32.318 4.589 1.00 20.24 H new ATOM 0 HD3 LYS A 12 6.535 33.711 3.949 1.00 20.24 H new ATOM 0 HE2 LYS A 12 4.205 34.283 4.034 1.00 42.02 H new ATOM 0 HE3 LYS A 12 4.625 34.080 2.345 1.00 42.02 H new ATOM 0 HZ1 LYS A 12 2.531 33.020 2.861 1.00 62.44 H new ATOM 0 HZ2 LYS A 12 3.674 31.851 2.406 1.00 62.44 H new ATOM 0 HZ3 LYS A 12 3.267 32.048 4.043 1.00 62.44 H new ATOM 177 N LYS A 13 9.982 30.921 5.011 1.00 1.44 N ATOM 178 CA LYS A 13 11.356 30.742 5.485 1.00 55.34 C ATOM 179 C LYS A 13 12.351 30.806 4.321 1.00 70.03 C ATOM 180 O LYS A 13 13.438 30.237 4.381 1.00 30.02 O ATOM 181 CB LYS A 13 11.480 29.407 6.237 1.00 41.10 C ATOM 182 CG LYS A 13 12.690 29.313 7.154 1.00 3.14 C ATOM 183 CD LYS A 13 12.679 30.412 8.203 1.00 40.33 C ATOM 184 CE LYS A 13 13.747 30.179 9.258 1.00 2.43 C ATOM 185 NZ LYS A 13 13.512 28.916 10.003 1.00 11.54 N ATOM 0 H LYS A 13 9.509 31.728 5.417 1.00 1.44 H new ATOM 0 HA LYS A 13 11.596 31.555 6.170 1.00 55.34 H new ATOM 0 HB2 LYS A 13 10.578 29.252 6.829 1.00 41.10 H new ATOM 0 HB3 LYS A 13 11.527 28.597 5.509 1.00 41.10 H new ATOM 0 HG2 LYS A 13 12.701 28.340 7.645 1.00 3.14 H new ATOM 0 HG3 LYS A 13 13.603 29.382 6.562 1.00 3.14 H new ATOM 0 HD2 LYS A 13 12.843 31.377 7.723 1.00 40.33 H new ATOM 0 HD3 LYS A 13 11.699 30.455 8.678 1.00 40.33 H new ATOM 0 HE2 LYS A 13 14.727 30.145 8.783 1.00 2.43 H new ATOM 0 HE3 LYS A 13 13.760 31.017 9.955 1.00 2.43 H new ATOM 0 HZ1 LYS A 13 14.354 28.684 10.567 1.00 11.54 H new ATOM 0 HZ2 LYS A 13 12.694 29.033 10.635 1.00 11.54 H new ATOM 0 HZ3 LYS A 13 13.323 28.146 9.330 1.00 11.54 H new ATOM 199 N ALA A 14 11.989 31.543 3.281 1.00 11.22 N ATOM 200 CA ALA A 14 12.803 31.612 2.080 1.00 54.51 C ATOM 201 C ALA A 14 13.869 32.695 2.198 1.00 51.31 C ATOM 202 O ALA A 14 15.059 32.431 2.023 1.00 43.32 O ATOM 203 CB ALA A 14 11.923 31.854 0.862 1.00 42.03 C ATOM 0 H ALA A 14 11.136 32.101 3.246 1.00 11.22 H new ATOM 0 HA ALA A 14 13.313 30.657 1.959 1.00 54.51 H new ATOM 0 HB1 ALA A 14 12.545 31.904 -0.032 1.00 42.03 H new ATOM 0 HB2 ALA A 14 11.208 31.037 0.762 1.00 42.03 H new ATOM 0 HB3 ALA A 14 11.385 32.794 0.983 1.00 42.03 H new ATOM 209 N VAL A 15 13.440 33.909 2.523 1.00 33.41 N ATOM 210 CA VAL A 15 14.353 35.048 2.584 1.00 34.04 C ATOM 211 C VAL A 15 15.252 34.970 3.814 1.00 22.22 C ATOM 212 O VAL A 15 16.362 35.505 3.822 1.00 24.31 O ATOM 213 CB VAL A 15 13.594 36.394 2.579 1.00 11.40 C ATOM 214 CG1 VAL A 15 12.832 36.570 1.276 1.00 71.20 C ATOM 215 CG2 VAL A 15 12.647 36.494 3.768 1.00 23.43 C ATOM 0 H VAL A 15 12.470 34.131 2.748 1.00 33.41 H new ATOM 0 HA VAL A 15 14.973 35.001 1.689 1.00 34.04 H new ATOM 0 HB VAL A 15 14.328 37.195 2.665 1.00 11.40 H new ATOM 0 HG11 VAL A 15 12.303 37.523 1.290 1.00 71.20 H new ATOM 0 HG12 VAL A 15 13.532 36.555 0.440 1.00 71.20 H new ATOM 0 HG13 VAL A 15 12.114 35.758 1.162 1.00 71.20 H new ATOM 0 HG21 VAL A 15 12.126 37.451 3.739 1.00 23.43 H new ATOM 0 HG22 VAL A 15 11.919 35.684 3.723 1.00 23.43 H new ATOM 0 HG23 VAL A 15 13.217 36.419 4.694 1.00 23.43 H new ATOM 225 N GLY A 16 14.780 34.281 4.844 1.00 61.33 N ATOM 226 CA GLY A 16 15.550 34.157 6.065 1.00 40.43 C ATOM 227 C GLY A 16 15.996 32.731 6.321 1.00 25.50 C ATOM 228 O GLY A 16 16.243 32.344 7.464 1.00 55.51 O ATOM 0 H GLY A 16 13.878 33.806 4.856 1.00 61.33 H new ATOM 0 HA2 GLY A 16 16.425 34.804 6.007 1.00 40.43 H new ATOM 0 HA3 GLY A 16 14.951 34.505 6.907 1.00 40.43 H new ATOM 232 N GLY A 17 16.107 31.949 5.254 1.00 64.54 N ATOM 233 CA GLY A 17 16.475 30.554 5.393 1.00 63.44 C ATOM 234 C GLY A 17 17.773 30.216 4.690 1.00 75.22 C ATOM 235 O GLY A 17 17.942 29.105 4.192 1.00 31.12 O ATOM 0 H GLY A 17 15.948 32.257 4.295 1.00 64.54 H new ATOM 0 HA2 GLY A 17 16.567 30.311 6.452 1.00 63.44 H new ATOM 0 HA3 GLY A 17 15.676 29.931 4.991 1.00 63.44 H new ATOM 239 N LEU A 18 18.690 31.176 4.644 1.00 71.11 N ATOM 240 CA LEU A 18 19.993 30.948 4.033 1.00 12.54 C ATOM 241 C LEU A 18 20.896 30.161 4.978 1.00 34.04 C ATOM 242 O LEU A 18 21.077 28.954 4.814 1.00 12.24 O ATOM 243 CB LEU A 18 20.657 32.273 3.653 1.00 41.34 C ATOM 244 CG LEU A 18 19.910 33.097 2.600 1.00 23.20 C ATOM 245 CD1 LEU A 18 20.625 34.415 2.351 1.00 63.13 C ATOM 246 CD2 LEU A 18 19.780 32.312 1.301 1.00 63.12 C ATOM 0 H LEU A 18 18.556 32.114 5.020 1.00 71.11 H new ATOM 0 HA LEU A 18 19.842 30.365 3.124 1.00 12.54 H new ATOM 0 HB2 LEU A 18 20.767 32.877 4.553 1.00 41.34 H new ATOM 0 HB3 LEU A 18 21.661 32.065 3.284 1.00 41.34 H new ATOM 0 HG LEU A 18 18.910 33.310 2.977 1.00 23.20 H new ATOM 0 HD11 LEU A 18 20.081 34.988 1.600 1.00 63.13 H new ATOM 0 HD12 LEU A 18 20.671 34.985 3.279 1.00 63.13 H new ATOM 0 HD13 LEU A 18 21.636 34.219 1.995 1.00 63.13 H new ATOM 0 HD21 LEU A 18 19.247 32.913 0.565 1.00 63.12 H new ATOM 0 HD22 LEU A 18 20.773 32.070 0.921 1.00 63.12 H new ATOM 0 HD23 LEU A 18 19.228 31.391 1.486 1.00 63.12 H new ATOM 258 N GLY A 19 21.438 30.842 5.980 1.00 20.45 N ATOM 259 CA GLY A 19 22.306 30.187 6.938 1.00 62.02 C ATOM 260 C GLY A 19 22.027 30.643 8.350 1.00 14.44 C ATOM 261 O GLY A 19 22.935 31.040 9.079 1.00 42.52 O ATOM 0 H GLY A 19 21.291 31.838 6.146 1.00 20.45 H new ATOM 0 HA2 GLY A 19 22.172 29.107 6.871 1.00 62.02 H new ATOM 0 HA3 GLY A 19 23.346 30.395 6.688 1.00 62.02 H new ATOM 265 N LYS A 20 20.763 30.583 8.741 1.00 64.10 N ATOM 266 CA LYS A 20 20.357 31.034 10.063 1.00 70.42 C ATOM 267 C LYS A 20 20.431 29.885 11.062 1.00 14.22 C ATOM 268 O LYS A 20 19.407 29.311 11.442 1.00 3.24 O ATOM 269 CB LYS A 20 18.935 31.605 10.025 1.00 34.42 C ATOM 270 CG LYS A 20 18.775 32.888 10.825 1.00 75.53 C ATOM 271 CD LYS A 20 19.473 34.054 10.142 1.00 12.10 C ATOM 272 CE LYS A 20 18.783 34.423 8.836 1.00 41.13 C ATOM 273 NZ LYS A 20 19.558 35.422 8.055 1.00 23.23 N ATOM 0 H LYS A 20 20.002 30.227 8.163 1.00 64.10 H new ATOM 0 HA LYS A 20 21.041 31.822 10.380 1.00 70.42 H new ATOM 0 HB2 LYS A 20 18.656 31.795 8.989 1.00 34.42 H new ATOM 0 HB3 LYS A 20 18.241 30.857 10.410 1.00 34.42 H new ATOM 0 HG2 LYS A 20 17.716 33.115 10.945 1.00 75.53 H new ATOM 0 HG3 LYS A 20 19.187 32.750 11.825 1.00 75.53 H new ATOM 0 HD2 LYS A 20 19.481 34.917 10.808 1.00 12.10 H new ATOM 0 HD3 LYS A 20 20.513 33.794 9.945 1.00 12.10 H new ATOM 0 HE2 LYS A 20 18.642 33.525 8.235 1.00 41.13 H new ATOM 0 HE3 LYS A 20 17.792 34.822 9.051 1.00 41.13 H new ATOM 0 HZ1 LYS A 20 19.051 35.643 7.174 1.00 23.23 H new ATOM 0 HZ2 LYS A 20 19.671 36.290 8.617 1.00 23.23 H new ATOM 0 HZ3 LYS A 20 20.495 35.033 7.826 1.00 23.23 H new ATOM 287 N LEU A 21 21.652 29.535 11.456 1.00 72.20 N ATOM 288 CA LEU A 21 21.876 28.451 12.407 1.00 32.03 C ATOM 289 C LEU A 21 21.202 28.757 13.737 1.00 44.30 C ATOM 290 O LEU A 21 21.422 29.812 14.331 1.00 2.20 O ATOM 291 CB LEU A 21 23.376 28.203 12.628 1.00 61.31 C ATOM 292 CG LEU A 21 24.103 27.431 11.515 1.00 71.02 C ATOM 293 CD1 LEU A 21 24.172 28.239 10.228 1.00 4.15 C ATOM 294 CD2 LEU A 21 25.501 27.045 11.972 1.00 72.12 C ATOM 0 H LEU A 21 22.505 29.989 11.129 1.00 72.20 H new ATOM 0 HA LEU A 21 21.437 27.547 11.984 1.00 32.03 H new ATOM 0 HB2 LEU A 21 23.868 29.167 12.755 1.00 61.31 H new ATOM 0 HB3 LEU A 21 23.500 27.656 13.563 1.00 61.31 H new ATOM 0 HG LEU A 21 23.532 26.526 11.308 1.00 71.02 H new ATOM 0 HD11 LEU A 21 24.693 27.662 9.464 1.00 4.15 H new ATOM 0 HD12 LEU A 21 23.162 28.466 9.886 1.00 4.15 H new ATOM 0 HD13 LEU A 21 24.711 29.169 10.411 1.00 4.15 H new ATOM 0 HD21 LEU A 21 26.006 26.499 11.176 1.00 72.12 H new ATOM 0 HD22 LEU A 21 26.067 27.945 12.210 1.00 72.12 H new ATOM 0 HD23 LEU A 21 25.433 26.414 12.858 1.00 72.12 H new ATOM 306 N GLY A 22 20.366 27.837 14.183 1.00 11.23 N ATOM 307 CA GLY A 22 19.638 28.026 15.418 1.00 20.45 C ATOM 308 C GLY A 22 18.162 28.208 15.157 1.00 13.41 C ATOM 309 O GLY A 22 17.317 27.739 15.923 1.00 43.41 O ATOM 0 H GLY A 22 20.177 26.955 13.708 1.00 11.23 H new ATOM 0 HA2 GLY A 22 19.792 27.166 16.070 1.00 20.45 H new ATOM 0 HA3 GLY A 22 20.028 28.898 15.944 1.00 20.45 H new ATOM 313 N LYS A 23 17.855 28.871 14.053 1.00 32.34 N ATOM 314 CA LYS A 23 16.475 29.082 13.645 1.00 72.24 C ATOM 315 C LYS A 23 16.068 27.987 12.669 1.00 52.32 C ATOM 316 O LYS A 23 14.982 28.010 12.094 1.00 14.14 O ATOM 317 CB LYS A 23 16.303 30.465 13.005 1.00 23.40 C ATOM 318 CG LYS A 23 16.826 31.612 13.862 1.00 44.24 C ATOM 319 CD LYS A 23 16.206 31.614 15.253 1.00 72.41 C ATOM 320 CE LYS A 23 14.710 31.891 15.212 1.00 41.34 C ATOM 321 NZ LYS A 23 14.115 31.890 16.576 1.00 2.41 N ATOM 0 H LYS A 23 18.547 29.274 13.421 1.00 32.34 H new ATOM 0 HA LYS A 23 15.832 29.040 14.524 1.00 72.24 H new ATOM 0 HB2 LYS A 23 16.819 30.477 12.045 1.00 23.40 H new ATOM 0 HB3 LYS A 23 15.245 30.631 12.800 1.00 23.40 H new ATOM 0 HG2 LYS A 23 17.910 31.535 13.948 1.00 44.24 H new ATOM 0 HG3 LYS A 23 16.612 32.560 13.368 1.00 44.24 H new ATOM 0 HD2 LYS A 23 16.383 30.650 15.730 1.00 72.41 H new ATOM 0 HD3 LYS A 23 16.697 32.368 15.867 1.00 72.41 H new ATOM 0 HE2 LYS A 23 14.531 32.856 14.737 1.00 41.34 H new ATOM 0 HE3 LYS A 23 14.216 31.137 14.599 1.00 41.34 H new ATOM 0 HZ1 LYS A 23 13.095 32.082 16.510 1.00 2.41 H new ATOM 0 HZ2 LYS A 23 14.265 30.961 17.019 1.00 2.41 H new ATOM 0 HZ3 LYS A 23 14.569 32.626 17.153 1.00 2.41 H new ATOM 335 N ASP A 24 16.968 27.036 12.477 1.00 2.23 N ATOM 336 CA ASP A 24 16.697 25.876 11.648 1.00 75.13 C ATOM 337 C ASP A 24 16.231 24.713 12.516 1.00 53.10 C ATOM 338 O ASP A 24 15.291 24.000 12.164 1.00 13.45 O ATOM 339 CB ASP A 24 17.955 25.480 10.861 1.00 1.14 C ATOM 340 CG ASP A 24 19.069 24.957 11.751 1.00 32.22 C ATOM 341 OD1 ASP A 24 19.526 25.705 12.647 1.00 32.20 O ATOM 342 OD2 ASP A 24 19.488 23.792 11.564 1.00 73.25 O ATOM 0 H ASP A 24 17.901 27.047 12.889 1.00 2.23 H new ATOM 0 HA ASP A 24 15.907 26.126 10.939 1.00 75.13 H new ATOM 0 HB2 ASP A 24 17.694 24.717 10.128 1.00 1.14 H new ATOM 0 HB3 ASP A 24 18.317 26.345 10.305 1.00 1.14 H new ATOM 347 N ALA A 25 16.875 24.561 13.671 1.00 41.22 N ATOM 348 CA ALA A 25 16.605 23.454 14.581 1.00 64.05 C ATOM 349 C ALA A 25 15.163 23.456 15.064 1.00 72.24 C ATOM 350 O ALA A 25 14.518 22.412 15.119 1.00 74.22 O ATOM 351 CB ALA A 25 17.560 23.503 15.765 1.00 72.13 C ATOM 0 H ALA A 25 17.597 25.201 14.001 1.00 41.22 H new ATOM 0 HA ALA A 25 16.764 22.527 14.030 1.00 64.05 H new ATOM 0 HB1 ALA A 25 17.349 22.672 16.437 1.00 72.13 H new ATOM 0 HB2 ALA A 25 18.587 23.429 15.407 1.00 72.13 H new ATOM 0 HB3 ALA A 25 17.429 24.444 16.299 1.00 72.13 H new ATOM 357 N VAL A 26 14.657 24.638 15.397 1.00 63.53 N ATOM 358 CA VAL A 26 13.303 24.778 15.920 1.00 72.21 C ATOM 359 C VAL A 26 12.266 24.159 14.978 1.00 3.24 C ATOM 360 O VAL A 26 11.474 23.311 15.393 1.00 15.13 O ATOM 361 CB VAL A 26 12.960 26.264 16.202 1.00 74.22 C ATOM 362 CG1 VAL A 26 13.311 27.154 15.020 1.00 61.01 C ATOM 363 CG2 VAL A 26 11.493 26.425 16.572 1.00 30.42 C ATOM 0 H VAL A 26 15.167 25.517 15.313 1.00 63.53 H new ATOM 0 HA VAL A 26 13.267 24.233 16.863 1.00 72.21 H new ATOM 0 HB VAL A 26 13.567 26.580 17.050 1.00 74.22 H new ATOM 0 HG11 VAL A 26 13.057 28.188 15.255 1.00 61.01 H new ATOM 0 HG12 VAL A 26 14.379 27.081 14.814 1.00 61.01 H new ATOM 0 HG13 VAL A 26 12.749 26.832 14.143 1.00 61.01 H new ATOM 0 HG21 VAL A 26 11.280 27.476 16.765 1.00 30.42 H new ATOM 0 HG22 VAL A 26 10.870 26.073 15.750 1.00 30.42 H new ATOM 0 HG23 VAL A 26 11.277 25.841 17.467 1.00 30.42 H new ATOM 373 N GLU A 27 12.306 24.547 13.712 1.00 52.41 N ATOM 374 CA GLU A 27 11.326 24.085 12.740 1.00 2.04 C ATOM 375 C GLU A 27 11.639 22.674 12.256 1.00 30.35 C ATOM 376 O GLU A 27 10.729 21.887 12.006 1.00 33.43 O ATOM 377 CB GLU A 27 11.257 25.060 11.566 1.00 14.23 C ATOM 378 CG GLU A 27 10.599 26.380 11.932 1.00 12.32 C ATOM 379 CD GLU A 27 10.973 27.499 10.987 1.00 10.53 C ATOM 380 OE1 GLU A 27 10.870 27.310 9.759 1.00 1.40 O ATOM 381 OE2 GLU A 27 11.412 28.561 11.474 1.00 12.34 O ATOM 0 H GLU A 27 13.008 25.182 13.333 1.00 52.41 H new ATOM 0 HA GLU A 27 10.352 24.050 13.229 1.00 2.04 H new ATOM 0 HB2 GLU A 27 12.266 25.252 11.200 1.00 14.23 H new ATOM 0 HB3 GLU A 27 10.703 24.598 10.749 1.00 14.23 H new ATOM 0 HG2 GLU A 27 9.516 26.255 11.930 1.00 12.32 H new ATOM 0 HG3 GLU A 27 10.886 26.656 12.947 1.00 12.32 H new ATOM 388 N ASP A 28 12.922 22.352 12.142 1.00 30.04 N ATOM 389 CA ASP A 28 13.343 21.013 11.728 1.00 53.30 C ATOM 390 C ASP A 28 12.892 19.976 12.748 1.00 31.23 C ATOM 391 O ASP A 28 12.396 18.907 12.386 1.00 50.15 O ATOM 392 CB ASP A 28 14.864 20.960 11.556 1.00 61.42 C ATOM 393 CG ASP A 28 15.379 19.574 11.204 1.00 21.32 C ATOM 394 OD1 ASP A 28 15.311 19.190 10.020 1.00 51.34 O ATOM 395 OD2 ASP A 28 15.873 18.870 12.113 1.00 42.35 O ATOM 0 H ASP A 28 13.690 22.996 12.329 1.00 30.04 H new ATOM 0 HA ASP A 28 12.876 20.786 10.770 1.00 53.30 H new ATOM 0 HB2 ASP A 28 15.159 21.660 10.774 1.00 61.42 H new ATOM 0 HB3 ASP A 28 15.339 21.294 12.478 1.00 61.42 H new ATOM 400 N LEU A 29 13.041 20.315 14.024 1.00 33.10 N ATOM 401 CA LEU A 29 12.643 19.433 15.114 1.00 45.21 C ATOM 402 C LEU A 29 11.155 19.107 15.042 1.00 64.15 C ATOM 403 O LEU A 29 10.765 17.942 15.012 1.00 74.45 O ATOM 404 CB LEU A 29 12.965 20.085 16.459 1.00 11.41 C ATOM 405 CG LEU A 29 12.639 19.241 17.690 1.00 34.41 C ATOM 406 CD1 LEU A 29 13.499 17.988 17.720 1.00 25.40 C ATOM 407 CD2 LEU A 29 12.831 20.057 18.959 1.00 61.11 C ATOM 0 H LEU A 29 13.438 21.203 14.330 1.00 33.10 H new ATOM 0 HA LEU A 29 13.203 18.503 15.018 1.00 45.21 H new ATOM 0 HB2 LEU A 29 14.026 20.332 16.479 1.00 11.41 H new ATOM 0 HB3 LEU A 29 12.418 21.025 16.528 1.00 11.41 H new ATOM 0 HG LEU A 29 11.594 18.936 17.634 1.00 34.41 H new ATOM 0 HD11 LEU A 29 13.253 17.399 18.604 1.00 25.40 H new ATOM 0 HD12 LEU A 29 13.310 17.395 16.825 1.00 25.40 H new ATOM 0 HD13 LEU A 29 14.551 18.270 17.753 1.00 25.40 H new ATOM 0 HD21 LEU A 29 12.595 19.441 19.827 1.00 61.11 H new ATOM 0 HD22 LEU A 29 13.866 20.392 19.023 1.00 61.11 H new ATOM 0 HD23 LEU A 29 12.170 20.923 18.938 1.00 61.11 H new ATOM 419 N GLU A 30 10.323 20.136 14.988 1.00 14.21 N ATOM 420 CA GLU A 30 8.882 19.930 14.976 1.00 70.21 C ATOM 421 C GLU A 30 8.395 19.477 13.600 1.00 1.15 C ATOM 422 O GLU A 30 7.256 19.035 13.450 1.00 20.32 O ATOM 423 CB GLU A 30 8.147 21.191 15.434 1.00 70.12 C ATOM 424 CG GLU A 30 8.502 22.448 14.660 1.00 3.23 C ATOM 425 CD GLU A 30 7.823 23.675 15.233 1.00 3.23 C ATOM 426 OE1 GLU A 30 8.357 24.254 16.200 1.00 24.54 O ATOM 427 OE2 GLU A 30 6.750 24.058 14.729 1.00 30.23 O ATOM 0 H GLU A 30 10.616 21.112 14.952 1.00 14.21 H new ATOM 0 HA GLU A 30 8.655 19.132 15.683 1.00 70.21 H new ATOM 0 HB2 GLU A 30 7.074 21.020 15.351 1.00 70.12 H new ATOM 0 HB3 GLU A 30 8.362 21.358 16.489 1.00 70.12 H new ATOM 0 HG2 GLU A 30 9.583 22.591 14.675 1.00 3.23 H new ATOM 0 HG3 GLU A 30 8.211 22.326 13.617 1.00 3.23 H new ATOM 434 N SER A 31 9.259 19.584 12.597 1.00 0.53 N ATOM 435 CA SER A 31 8.952 19.062 11.272 1.00 23.31 C ATOM 436 C SER A 31 8.920 17.539 11.322 1.00 11.14 C ATOM 437 O SER A 31 7.925 16.911 10.952 1.00 32.53 O ATOM 438 CB SER A 31 9.990 19.542 10.249 1.00 13.33 C ATOM 439 OG SER A 31 9.659 19.120 8.935 1.00 23.11 O ATOM 0 H SER A 31 10.175 20.026 12.676 1.00 0.53 H new ATOM 0 HA SER A 31 7.975 19.432 10.961 1.00 23.31 H new ATOM 0 HB2 SER A 31 10.054 20.630 10.278 1.00 13.33 H new ATOM 0 HB3 SER A 31 10.973 19.157 10.519 1.00 13.33 H new ATOM 0 HG SER A 31 10.338 19.443 8.307 1.00 23.11 H new ATOM 445 N VAL A 32 10.003 16.952 11.817 1.00 74.20 N ATOM 446 CA VAL A 32 10.080 15.508 11.966 1.00 21.30 C ATOM 447 C VAL A 32 9.243 15.044 13.153 1.00 62.42 C ATOM 448 O VAL A 32 8.877 13.876 13.243 1.00 10.40 O ATOM 449 CB VAL A 32 11.536 15.017 12.121 1.00 72.11 C ATOM 450 CG1 VAL A 32 12.342 15.342 10.872 1.00 44.25 C ATOM 451 CG2 VAL A 32 12.193 15.615 13.358 1.00 14.23 C ATOM 0 H VAL A 32 10.837 17.454 12.121 1.00 74.20 H new ATOM 0 HA VAL A 32 9.679 15.071 11.052 1.00 21.30 H new ATOM 0 HB VAL A 32 11.515 13.935 12.249 1.00 72.11 H new ATOM 0 HG11 VAL A 32 13.366 14.989 10.998 1.00 44.25 H new ATOM 0 HG12 VAL A 32 11.892 14.850 10.010 1.00 44.25 H new ATOM 0 HG13 VAL A 32 12.347 16.420 10.712 1.00 44.25 H new ATOM 0 HG21 VAL A 32 13.217 15.250 13.439 1.00 14.23 H new ATOM 0 HG22 VAL A 32 12.201 16.702 13.276 1.00 14.23 H new ATOM 0 HG23 VAL A 32 11.632 15.322 14.246 1.00 14.23 H new ATOM 461 N GLY A 33 8.947 15.967 14.063 1.00 22.20 N ATOM 462 CA GLY A 33 8.048 15.667 15.163 1.00 13.02 C ATOM 463 C GLY A 33 6.649 15.355 14.671 1.00 21.44 C ATOM 464 O GLY A 33 6.052 14.351 15.060 1.00 32.12 O ATOM 0 H GLY A 33 9.314 16.919 14.058 1.00 22.20 H new ATOM 0 HA2 GLY A 33 8.434 14.818 15.728 1.00 13.02 H new ATOM 0 HA3 GLY A 33 8.013 16.515 15.847 1.00 13.02 H new ATOM 468 N LYS A 34 6.131 16.211 13.792 1.00 55.23 N ATOM 469 CA LYS A 34 4.814 15.998 13.207 1.00 32.40 C ATOM 470 C LYS A 34 4.837 14.813 12.250 1.00 52.52 C ATOM 471 O LYS A 34 3.847 14.100 12.108 1.00 1.04 O ATOM 472 CB LYS A 34 4.325 17.253 12.477 1.00 2.12 C ATOM 473 CG LYS A 34 4.036 18.425 13.404 1.00 64.31 C ATOM 474 CD LYS A 34 3.388 19.586 12.662 1.00 64.32 C ATOM 475 CE LYS A 34 4.344 20.238 11.675 1.00 15.35 C ATOM 476 NZ LYS A 34 5.494 20.881 12.362 1.00 44.30 N ATOM 0 H LYS A 34 6.604 17.056 13.472 1.00 55.23 H new ATOM 0 HA LYS A 34 4.121 15.781 14.020 1.00 32.40 H new ATOM 0 HB2 LYS A 34 5.077 17.555 11.748 1.00 2.12 H new ATOM 0 HB3 LYS A 34 3.420 17.010 11.920 1.00 2.12 H new ATOM 0 HG2 LYS A 34 3.380 18.097 14.210 1.00 64.31 H new ATOM 0 HG3 LYS A 34 4.965 18.761 13.865 1.00 64.31 H new ATOM 0 HD2 LYS A 34 2.506 19.229 12.130 1.00 64.32 H new ATOM 0 HD3 LYS A 34 3.047 20.330 13.381 1.00 64.32 H new ATOM 0 HE2 LYS A 34 4.712 19.487 10.976 1.00 15.35 H new ATOM 0 HE3 LYS A 34 3.808 20.984 11.089 1.00 15.35 H new ATOM 0 HZ1 LYS A 34 5.907 21.607 11.742 1.00 44.30 H new ATOM 0 HZ2 LYS A 34 5.168 21.324 13.245 1.00 44.30 H new ATOM 0 HZ3 LYS A 34 6.214 20.163 12.581 1.00 44.30 H new ATOM 490 N GLY A 35 5.972 14.600 11.602 1.00 74.24 N ATOM 491 CA GLY A 35 6.108 13.468 10.704 1.00 1.52 C ATOM 492 C GLY A 35 6.168 12.152 11.452 1.00 51.22 C ATOM 493 O GLY A 35 5.716 11.119 10.955 1.00 43.22 O ATOM 0 H GLY A 35 6.801 15.189 11.680 1.00 74.24 H new ATOM 0 HA2 GLY A 35 5.267 13.453 10.011 1.00 1.52 H new ATOM 0 HA3 GLY A 35 7.012 13.586 10.106 1.00 1.52 H new ATOM 497 N ALA A 36 6.699 12.200 12.668 1.00 31.25 N ATOM 498 CA ALA A 36 6.859 11.009 13.492 1.00 54.00 C ATOM 499 C ALA A 36 5.516 10.434 13.924 1.00 34.24 C ATOM 500 O ALA A 36 5.446 9.286 14.362 1.00 25.34 O ATOM 501 CB ALA A 36 7.712 11.324 14.709 1.00 2.52 C ATOM 0 H ALA A 36 7.029 13.059 13.108 1.00 31.25 H new ATOM 0 HA ALA A 36 7.360 10.254 12.886 1.00 54.00 H new ATOM 0 HB1 ALA A 36 7.824 10.426 15.317 1.00 2.52 H new ATOM 0 HB2 ALA A 36 8.694 11.668 14.386 1.00 2.52 H new ATOM 0 HB3 ALA A 36 7.230 12.104 15.299 1.00 2.52 H new ATOM 507 N VAL A 37 4.455 11.226 13.785 1.00 0.34 N ATOM 508 CA VAL A 37 3.114 10.783 14.153 1.00 34.04 C ATOM 509 C VAL A 37 2.750 9.490 13.424 1.00 32.44 C ATOM 510 O VAL A 37 2.207 8.563 14.025 1.00 35.23 O ATOM 511 CB VAL A 37 2.047 11.864 13.856 1.00 54.10 C ATOM 512 CG1 VAL A 37 0.651 11.350 14.174 1.00 31.21 C ATOM 513 CG2 VAL A 37 2.335 13.130 14.649 1.00 32.32 C ATOM 0 H VAL A 37 4.499 12.178 13.420 1.00 0.34 H new ATOM 0 HA VAL A 37 3.124 10.601 15.228 1.00 34.04 H new ATOM 0 HB VAL A 37 2.092 12.099 12.793 1.00 54.10 H new ATOM 0 HG11 VAL A 37 -0.081 12.128 13.957 1.00 31.21 H new ATOM 0 HG12 VAL A 37 0.439 10.472 13.564 1.00 31.21 H new ATOM 0 HG13 VAL A 37 0.594 11.082 15.229 1.00 31.21 H new ATOM 0 HG21 VAL A 37 1.575 13.879 14.428 1.00 32.32 H new ATOM 0 HG22 VAL A 37 2.321 12.903 15.715 1.00 32.32 H new ATOM 0 HG23 VAL A 37 3.316 13.517 14.373 1.00 32.32 H new ATOM 523 N HIS A 38 3.071 9.421 12.135 1.00 31.02 N ATOM 524 CA HIS A 38 2.797 8.216 11.355 1.00 44.21 C ATOM 525 C HIS A 38 3.972 7.243 11.423 1.00 4.25 C ATOM 526 O HIS A 38 3.828 6.065 11.106 1.00 60.44 O ATOM 527 CB HIS A 38 2.461 8.551 9.888 1.00 75.31 C ATOM 528 CG HIS A 38 3.550 9.243 9.119 1.00 2.15 C ATOM 529 ND1 HIS A 38 3.438 10.539 8.670 1.00 63.15 N ATOM 530 CD2 HIS A 38 4.754 8.802 8.684 1.00 42.32 C ATOM 531 CE1 HIS A 38 4.523 10.863 7.994 1.00 12.43 C ATOM 532 NE2 HIS A 38 5.339 9.826 7.981 1.00 75.21 N ATOM 0 H HIS A 38 3.516 10.175 11.612 1.00 31.02 H new ATOM 0 HA HIS A 38 1.923 7.737 11.796 1.00 44.21 H new ATOM 0 HB2 HIS A 38 2.206 7.626 9.371 1.00 75.31 H new ATOM 0 HB3 HIS A 38 1.571 9.181 9.872 1.00 75.31 H new ATOM 0 HD2 HIS A 38 5.177 7.824 8.858 1.00 42.32 H new ATOM 0 HE1 HIS A 38 4.712 11.819 7.528 1.00 12.43 H new ATOM 0 HE2 HIS A 38 6.251 9.791 7.525 1.00 75.21 H new ATOM 541 N ASP A 39 5.126 7.741 11.852 1.00 1.10 N ATOM 542 CA ASP A 39 6.335 6.923 11.917 1.00 50.01 C ATOM 543 C ASP A 39 6.250 5.934 13.073 1.00 11.42 C ATOM 544 O ASP A 39 6.271 4.719 12.869 1.00 41.02 O ATOM 545 CB ASP A 39 7.576 7.805 12.076 1.00 64.40 C ATOM 546 CG ASP A 39 8.859 6.999 12.126 1.00 42.53 C ATOM 547 OD1 ASP A 39 9.278 6.604 13.234 1.00 44.43 O ATOM 548 OD2 ASP A 39 9.468 6.774 11.060 1.00 73.53 O ATOM 0 H ASP A 39 5.252 8.705 12.160 1.00 1.10 H new ATOM 0 HA ASP A 39 6.418 6.367 10.983 1.00 50.01 H new ATOM 0 HB2 ASP A 39 7.626 8.510 11.246 1.00 64.40 H new ATOM 0 HB3 ASP A 39 7.485 8.394 12.989 1.00 64.40 H new ATOM 553 N VAL A 40 6.121 6.460 14.289 1.00 21.43 N ATOM 554 CA VAL A 40 6.028 5.617 15.477 1.00 43.23 C ATOM 555 C VAL A 40 4.726 4.817 15.460 1.00 35.13 C ATOM 556 O VAL A 40 4.621 3.749 16.067 1.00 45.41 O ATOM 557 CB VAL A 40 6.125 6.454 16.779 1.00 71.54 C ATOM 558 CG1 VAL A 40 4.940 7.400 16.921 1.00 43.23 C ATOM 559 CG2 VAL A 40 6.229 5.544 17.993 1.00 2.44 C ATOM 0 H VAL A 40 6.079 7.462 14.477 1.00 21.43 H new ATOM 0 HA VAL A 40 6.872 4.927 15.460 1.00 43.23 H new ATOM 0 HB VAL A 40 7.029 7.059 16.718 1.00 71.54 H new ATOM 0 HG11 VAL A 40 5.039 7.971 17.844 1.00 43.23 H new ATOM 0 HG12 VAL A 40 4.916 8.083 16.072 1.00 43.23 H new ATOM 0 HG13 VAL A 40 4.015 6.823 16.949 1.00 43.23 H new ATOM 0 HG21 VAL A 40 6.296 6.149 18.897 1.00 2.44 H new ATOM 0 HG22 VAL A 40 5.346 4.908 18.047 1.00 2.44 H new ATOM 0 HG23 VAL A 40 7.120 4.922 17.906 1.00 2.44 H new ATOM 569 N LYS A 41 3.749 5.330 14.722 1.00 44.24 N ATOM 570 CA LYS A 41 2.451 4.687 14.603 1.00 43.00 C ATOM 571 C LYS A 41 2.594 3.307 13.966 1.00 34.23 C ATOM 572 O LYS A 41 1.924 2.355 14.363 1.00 72.12 O ATOM 573 CB LYS A 41 1.511 5.565 13.774 1.00 14.53 C ATOM 574 CG LYS A 41 0.040 5.200 13.905 1.00 34.13 C ATOM 575 CD LYS A 41 -0.428 5.250 15.354 1.00 2.23 C ATOM 576 CE LYS A 41 -0.107 6.585 16.016 1.00 75.31 C ATOM 577 NZ LYS A 41 -0.782 7.734 15.351 1.00 30.34 N ATOM 0 H LYS A 41 3.835 6.198 14.193 1.00 44.24 H new ATOM 0 HA LYS A 41 2.028 4.560 15.599 1.00 43.00 H new ATOM 0 HB2 LYS A 41 1.644 6.604 14.074 1.00 14.53 H new ATOM 0 HB3 LYS A 41 1.799 5.497 12.725 1.00 14.53 H new ATOM 0 HG2 LYS A 41 -0.559 5.885 13.306 1.00 34.13 H new ATOM 0 HG3 LYS A 41 -0.123 4.200 13.504 1.00 34.13 H new ATOM 0 HD2 LYS A 41 -1.503 5.076 15.393 1.00 2.23 H new ATOM 0 HD3 LYS A 41 0.046 4.445 15.915 1.00 2.23 H new ATOM 0 HE2 LYS A 41 -0.408 6.548 17.063 1.00 75.31 H new ATOM 0 HE3 LYS A 41 0.971 6.744 16.000 1.00 75.31 H new ATOM 0 HZ1 LYS A 41 -0.543 8.614 15.851 1.00 30.34 H new ATOM 0 HZ2 LYS A 41 -0.463 7.800 14.363 1.00 30.34 H new ATOM 0 HZ3 LYS A 41 -1.812 7.592 15.374 1.00 30.34 H new ATOM 591 N ASP A 42 3.487 3.197 12.989 1.00 54.15 N ATOM 592 CA ASP A 42 3.752 1.914 12.355 1.00 54.32 C ATOM 593 C ASP A 42 4.658 1.068 13.235 1.00 14.21 C ATOM 594 O ASP A 42 4.532 -0.151 13.274 1.00 20.14 O ATOM 595 CB ASP A 42 4.393 2.092 10.980 1.00 20.41 C ATOM 596 CG ASP A 42 4.676 0.759 10.311 1.00 75.11 C ATOM 597 OD1 ASP A 42 3.751 0.196 9.687 1.00 35.35 O ATOM 598 OD2 ASP A 42 5.820 0.267 10.407 1.00 20.43 O ATOM 0 H ASP A 42 4.035 3.975 12.622 1.00 54.15 H new ATOM 0 HA ASP A 42 2.796 1.407 12.224 1.00 54.32 H new ATOM 0 HB2 ASP A 42 3.733 2.684 10.346 1.00 20.41 H new ATOM 0 HB3 ASP A 42 5.323 2.652 11.082 1.00 20.41 H new ATOM 603 N VAL A 43 5.563 1.723 13.953 1.00 43.01 N ATOM 604 CA VAL A 43 6.482 1.024 14.847 1.00 51.33 C ATOM 605 C VAL A 43 5.718 0.215 15.897 1.00 14.21 C ATOM 606 O VAL A 43 6.067 -0.932 16.186 1.00 22.13 O ATOM 607 CB VAL A 43 7.447 2.003 15.555 1.00 11.23 C ATOM 608 CG1 VAL A 43 8.370 1.269 16.517 1.00 22.12 C ATOM 609 CG2 VAL A 43 8.262 2.777 14.535 1.00 61.04 C ATOM 0 H VAL A 43 5.681 2.736 13.934 1.00 43.01 H new ATOM 0 HA VAL A 43 7.069 0.346 14.228 1.00 51.33 H new ATOM 0 HB VAL A 43 6.845 2.705 16.132 1.00 11.23 H new ATOM 0 HG11 VAL A 43 9.036 1.984 16.999 1.00 22.12 H new ATOM 0 HG12 VAL A 43 7.775 0.760 17.275 1.00 22.12 H new ATOM 0 HG13 VAL A 43 8.961 0.537 15.967 1.00 22.12 H new ATOM 0 HG21 VAL A 43 8.936 3.461 15.051 1.00 61.04 H new ATOM 0 HG22 VAL A 43 8.844 2.081 13.931 1.00 61.04 H new ATOM 0 HG23 VAL A 43 7.592 3.345 13.890 1.00 61.04 H new ATOM 619 N LEU A 44 4.660 0.802 16.446 1.00 24.13 N ATOM 620 CA LEU A 44 3.869 0.131 17.475 1.00 52.33 C ATOM 621 C LEU A 44 2.914 -0.896 16.869 1.00 60.01 C ATOM 622 O LEU A 44 2.332 -1.707 17.588 1.00 55.43 O ATOM 623 CB LEU A 44 3.108 1.162 18.324 1.00 54.35 C ATOM 624 CG LEU A 44 2.144 2.092 17.576 1.00 71.45 C ATOM 625 CD1 LEU A 44 0.795 1.425 17.348 1.00 32.33 C ATOM 626 CD2 LEU A 44 1.964 3.389 18.343 1.00 5.51 C ATOM 0 H LEU A 44 4.331 1.735 16.199 1.00 24.13 H new ATOM 0 HA LEU A 44 4.555 -0.412 18.125 1.00 52.33 H new ATOM 0 HB2 LEU A 44 2.541 0.625 19.085 1.00 54.35 H new ATOM 0 HB3 LEU A 44 3.839 1.779 18.847 1.00 54.35 H new ATOM 0 HG LEU A 44 2.579 2.311 16.601 1.00 71.45 H new ATOM 0 HD11 LEU A 44 0.135 2.111 16.816 1.00 32.33 H new ATOM 0 HD12 LEU A 44 0.932 0.520 16.756 1.00 32.33 H new ATOM 0 HD13 LEU A 44 0.350 1.166 18.309 1.00 32.33 H new ATOM 0 HD21 LEU A 44 1.278 4.040 17.801 1.00 5.51 H new ATOM 0 HD22 LEU A 44 1.557 3.174 19.331 1.00 5.51 H new ATOM 0 HD23 LEU A 44 2.928 3.886 18.449 1.00 5.51 H new ATOM 638 N ASP A 45 2.758 -0.866 15.554 1.00 3.42 N ATOM 639 CA ASP A 45 1.873 -1.802 14.871 1.00 0.35 C ATOM 640 C ASP A 45 2.671 -2.977 14.314 1.00 72.30 C ATOM 641 O ASP A 45 2.291 -4.133 14.494 1.00 53.42 O ATOM 642 CB ASP A 45 1.103 -1.101 13.749 1.00 42.52 C ATOM 643 CG ASP A 45 0.063 -2.004 13.120 1.00 13.53 C ATOM 644 OD1 ASP A 45 -0.948 -2.307 13.789 1.00 35.22 O ATOM 645 OD2 ASP A 45 0.239 -2.404 11.948 1.00 53.24 O ATOM 0 H ASP A 45 3.231 -0.205 14.938 1.00 3.42 H new ATOM 0 HA ASP A 45 1.152 -2.181 15.595 1.00 0.35 H new ATOM 0 HB2 ASP A 45 0.616 -0.210 14.146 1.00 42.52 H new ATOM 0 HB3 ASP A 45 1.803 -0.767 12.983 1.00 42.52 H new ATOM 650 N SER A 46 3.777 -2.654 13.644 1.00 1.44 N ATOM 651 CA SER A 46 4.737 -3.637 13.141 1.00 24.34 C ATOM 652 C SER A 46 4.182 -4.458 11.978 1.00 51.11 C ATOM 653 O SER A 46 3.351 -5.350 12.161 1.00 1.33 O ATOM 654 CB SER A 46 5.203 -4.555 14.271 1.00 5.12 C ATOM 655 OG SER A 46 5.675 -3.792 15.368 1.00 34.15 O ATOM 0 H SER A 46 4.035 -1.690 13.433 1.00 1.44 H new ATOM 0 HA SER A 46 5.591 -3.080 12.756 1.00 24.34 H new ATOM 0 HB2 SER A 46 4.380 -5.193 14.592 1.00 5.12 H new ATOM 0 HB3 SER A 46 5.994 -5.212 13.911 1.00 5.12 H new ATOM 0 HG SER A 46 5.741 -2.850 15.107 1.00 34.15 H new ATOM 661 N VAL A 47 4.655 -4.141 10.778 1.00 74.44 N ATOM 662 CA VAL A 47 4.297 -4.884 9.578 1.00 31.55 C ATOM 663 C VAL A 47 5.548 -5.147 8.750 1.00 61.11 C ATOM 664 O VAL A 47 6.096 -4.234 8.131 1.00 44.21 O ATOM 665 CB VAL A 47 3.266 -4.128 8.709 1.00 44.24 C ATOM 666 CG1 VAL A 47 2.934 -4.915 7.449 1.00 61.44 C ATOM 667 CG2 VAL A 47 2.000 -3.835 9.496 1.00 4.25 C ATOM 0 H VAL A 47 5.295 -3.365 10.611 1.00 74.44 H new ATOM 0 HA VAL A 47 3.843 -5.822 9.898 1.00 31.55 H new ATOM 0 HB VAL A 47 3.715 -3.179 8.414 1.00 44.24 H new ATOM 0 HG11 VAL A 47 2.207 -4.361 6.855 1.00 61.44 H new ATOM 0 HG12 VAL A 47 3.841 -5.065 6.864 1.00 61.44 H new ATOM 0 HG13 VAL A 47 2.516 -5.883 7.724 1.00 61.44 H new ATOM 0 HG21 VAL A 47 1.292 -3.303 8.861 1.00 4.25 H new ATOM 0 HG22 VAL A 47 1.554 -4.772 9.830 1.00 4.25 H new ATOM 0 HG23 VAL A 47 2.244 -3.220 10.362 1.00 4.25 H new ATOM 677 N LEU A 48 6.022 -6.381 8.770 1.00 20.31 N ATOM 678 CA LEU A 48 7.223 -6.739 8.035 1.00 0.03 C ATOM 679 C LEU A 48 6.854 -7.533 6.793 1.00 4.22 C ATOM 680 O LEU A 48 6.638 -8.760 6.909 1.00 31.25 O ATOM 681 CB LEU A 48 8.199 -7.543 8.911 1.00 43.15 C ATOM 682 CG LEU A 48 8.902 -6.751 10.027 1.00 35.13 C ATOM 683 CD1 LEU A 48 7.954 -6.447 11.177 1.00 35.21 C ATOM 684 CD2 LEU A 48 10.119 -7.510 10.533 1.00 1.11 C ATOM 685 OXT LEU A 48 6.764 -6.927 5.705 1.00 0.00 O ATOM 0 H LEU A 48 5.595 -7.150 9.286 1.00 20.31 H new ATOM 0 HA LEU A 48 7.725 -5.818 7.738 1.00 0.03 H new ATOM 0 HB2 LEU A 48 7.653 -8.370 9.366 1.00 43.15 H new ATOM 0 HB3 LEU A 48 8.961 -7.981 8.266 1.00 43.15 H new ATOM 0 HG LEU A 48 9.229 -5.801 9.603 1.00 35.13 H new ATOM 0 HD11 LEU A 48 8.484 -5.887 11.947 1.00 35.21 H new ATOM 0 HD12 LEU A 48 7.115 -5.855 10.810 1.00 35.21 H new ATOM 0 HD13 LEU A 48 7.582 -7.381 11.599 1.00 35.21 H new ATOM 0 HD21 LEU A 48 10.604 -6.935 11.322 1.00 1.11 H new ATOM 0 HD22 LEU A 48 9.807 -8.477 10.928 1.00 1.11 H new ATOM 0 HD23 LEU A 48 10.820 -7.663 9.712 1.00 1.11 H new TER 697 LEU A 48