USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 ARG N :NH3+ -167:sc= -0.727 (180deg=-1.37) USER MOD Single : A 3 SER OG : rot -94:sc= -0.306 USER MOD Single : A 5 LYS NZ :NH3+ 139:sc= -0.269 (180deg=-1.27!) USER MOD Single : A 6 ASN : amide:sc= 0.6 K(o=0.6,f=-0.38) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.286 K(o=-0.29,f=-2.7!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -1.722 -8.455 8.125 1.00 11.00 N ATOM 2 CA ARG A 1 -0.778 -7.441 7.686 1.00 3.05 C ATOM 3 C ARG A 1 -0.618 -7.487 6.165 1.00 62.23 C ATOM 4 O ARG A 1 0.472 -7.752 5.661 1.00 11.32 O ATOM 5 CB ARG A 1 0.590 -7.641 8.343 1.00 63.51 C ATOM 6 CG ARG A 1 0.451 -7.809 9.857 1.00 15.45 C ATOM 7 CD ARG A 1 0.176 -9.269 10.223 1.00 74.13 C ATOM 8 NE ARG A 1 1.120 -9.714 11.273 1.00 4.54 N ATOM 9 CZ ARG A 1 1.140 -10.959 11.794 1.00 42.31 C ATOM 10 NH1 ARG A 1 0.265 -11.895 11.367 1.00 24.14 N ATOM 11 NH2 ARG A 1 2.027 -11.248 12.728 1.00 61.35 N ATOM 0 H1 ARG A 1 -1.990 -8.275 9.114 1.00 11.00 H new ATOM 0 H2 ARG A 1 -2.571 -8.422 7.525 1.00 11.00 H new ATOM 0 H3 ARG A 1 -1.282 -9.394 8.051 1.00 11.00 H new ATOM 0 HA ARG A 1 -1.173 -6.469 7.983 1.00 3.05 H new ATOM 0 HB2 ARG A 1 1.076 -8.520 7.919 1.00 63.51 H new ATOM 0 HB3 ARG A 1 1.230 -6.786 8.126 1.00 63.51 H new ATOM 0 HG2 ARG A 1 1.363 -7.472 10.349 1.00 15.45 H new ATOM 0 HG3 ARG A 1 -0.360 -7.179 10.224 1.00 15.45 H new ATOM 0 HD2 ARG A 1 -0.850 -9.377 10.575 1.00 74.13 H new ATOM 0 HD3 ARG A 1 0.278 -9.899 9.340 1.00 74.13 H new ATOM 0 HE ARG A 1 1.798 -9.038 11.625 1.00 4.54 H new ATOM 0 HH11 ARG A 1 -0.418 -11.663 10.645 1.00 24.14 H new ATOM 0 HH12 ARG A 1 0.287 -12.833 11.766 1.00 24.14 H new ATOM 0 HH21 ARG A 1 2.684 -10.535 13.046 1.00 61.35 H new ATOM 0 HH22 ARG A 1 2.055 -12.184 13.132 1.00 61.35 H new ATOM 24 N ARG A 2 -1.720 -7.226 5.477 1.00 41.43 N ATOM 25 CA ARG A 2 -1.715 -7.235 4.024 1.00 63.22 C ATOM 26 C ARG A 2 -1.549 -5.813 3.486 1.00 1.13 C ATOM 27 O ARG A 2 -0.428 -5.331 3.332 1.00 64.44 O ATOM 28 CB ARG A 2 -3.010 -7.834 3.474 1.00 43.10 C ATOM 29 CG ARG A 2 -2.998 -9.361 3.582 1.00 31.32 C ATOM 30 CD ARG A 2 -4.419 -9.911 3.723 1.00 40.13 C ATOM 31 NE ARG A 2 -4.641 -10.998 2.743 1.00 73.30 N ATOM 32 CZ ARG A 2 -5.813 -11.647 2.586 1.00 61.02 C ATOM 33 NH1 ARG A 2 -6.882 -11.324 3.344 1.00 71.34 N ATOM 34 NH2 ARG A 2 -5.899 -12.603 1.680 1.00 73.11 N ATOM 0 H ARG A 2 -2.622 -7.007 5.899 1.00 41.43 H new ATOM 0 HA ARG A 2 -0.876 -7.850 3.698 1.00 63.22 H new ATOM 0 HB2 ARG A 2 -3.862 -7.434 4.024 1.00 43.10 H new ATOM 0 HB3 ARG A 2 -3.137 -7.541 2.432 1.00 43.10 H new ATOM 0 HG2 ARG A 2 -2.525 -9.788 2.698 1.00 31.32 H new ATOM 0 HG3 ARG A 2 -2.400 -9.664 4.441 1.00 31.32 H new ATOM 0 HD2 ARG A 2 -4.574 -10.285 4.735 1.00 40.13 H new ATOM 0 HD3 ARG A 2 -5.144 -9.113 3.564 1.00 40.13 H new ATOM 0 HE ARG A 2 -3.859 -11.273 2.149 1.00 73.30 H new ATOM 0 HH11 ARG A 2 -6.807 -10.584 4.042 1.00 71.34 H new ATOM 0 HH12 ARG A 2 -7.765 -11.820 3.219 1.00 71.34 H new ATOM 0 HH21 ARG A 2 -5.086 -12.841 1.111 1.00 73.11 H new ATOM 0 HH22 ARG A 2 -6.778 -13.104 1.549 1.00 73.11 H new ATOM 47 N SER A 3 -2.681 -5.182 3.213 1.00 44.33 N ATOM 48 CA SER A 3 -2.675 -3.824 2.695 1.00 53.52 C ATOM 49 C SER A 3 -4.010 -3.520 2.010 1.00 64.14 C ATOM 50 O SER A 3 -4.426 -2.365 1.940 1.00 44.14 O ATOM 51 CB SER A 3 -1.517 -3.612 1.718 1.00 21.51 C ATOM 52 OG SER A 3 -1.193 -4.806 1.009 1.00 64.01 O ATOM 0 H SER A 3 -3.609 -5.586 3.341 1.00 44.33 H new ATOM 0 HA SER A 3 -2.538 -3.139 3.532 1.00 53.52 H new ATOM 0 HB2 SER A 3 -1.780 -2.828 1.008 1.00 21.51 H new ATOM 0 HB3 SER A 3 -0.640 -3.265 2.265 1.00 21.51 H new ATOM 0 HG SER A 3 -0.472 -5.278 1.475 1.00 64.01 H new ATOM 58 N ARG A 4 -4.643 -4.576 1.523 1.00 13.22 N ATOM 59 CA ARG A 4 -5.920 -4.437 0.846 1.00 4.11 C ATOM 60 C ARG A 4 -7.062 -4.432 1.864 1.00 41.40 C ATOM 61 O ARG A 4 -8.180 -4.028 1.547 1.00 54.52 O ATOM 62 CB ARG A 4 -6.142 -5.574 -0.152 1.00 61.45 C ATOM 63 CG ARG A 4 -4.994 -5.651 -1.160 1.00 71.32 C ATOM 64 CD ARG A 4 -4.853 -4.336 -1.931 1.00 31.44 C ATOM 65 NE ARG A 4 -4.472 -4.610 -3.335 1.00 64.34 N ATOM 66 CZ ARG A 4 -3.804 -3.741 -4.121 1.00 31.53 C ATOM 67 NH1 ARG A 4 -3.436 -2.531 -3.648 1.00 12.51 N ATOM 68 NH2 ARG A 4 -3.517 -4.091 -5.362 1.00 73.10 N ATOM 0 H ARG A 4 -4.295 -5.533 1.584 1.00 13.22 H new ATOM 0 HA ARG A 4 -5.906 -3.491 0.304 1.00 4.11 H new ATOM 0 HB2 ARG A 4 -6.226 -6.520 0.382 1.00 61.45 H new ATOM 0 HB3 ARG A 4 -7.084 -5.421 -0.679 1.00 61.45 H new ATOM 0 HG2 ARG A 4 -4.062 -5.873 -0.640 1.00 71.32 H new ATOM 0 HG3 ARG A 4 -5.172 -6.469 -1.858 1.00 71.32 H new ATOM 0 HD2 ARG A 4 -5.793 -3.785 -1.902 1.00 31.44 H new ATOM 0 HD3 ARG A 4 -4.100 -3.706 -1.457 1.00 31.44 H new ATOM 0 HE ARG A 4 -4.731 -5.513 -3.733 1.00 64.34 H new ATOM 0 HH11 ARG A 4 -3.663 -2.268 -2.689 1.00 12.51 H new ATOM 0 HH12 ARG A 4 -2.931 -1.880 -4.250 1.00 12.51 H new ATOM 0 HH21 ARG A 4 -3.800 -5.006 -5.712 1.00 73.10 H new ATOM 0 HH22 ARG A 4 -3.012 -3.446 -5.970 1.00 73.10 H new ATOM 81 N LYS A 5 -6.742 -4.885 3.068 1.00 31.13 N ATOM 82 CA LYS A 5 -7.727 -4.938 4.135 1.00 25.30 C ATOM 83 C LYS A 5 -7.593 -3.689 5.008 1.00 52.43 C ATOM 84 O LYS A 5 -8.114 -3.647 6.122 1.00 44.23 O ATOM 85 CB LYS A 5 -7.605 -6.249 4.913 1.00 65.21 C ATOM 86 CG LYS A 5 -8.700 -6.360 5.975 1.00 51.12 C ATOM 87 CD LYS A 5 -9.104 -7.819 6.195 1.00 42.22 C ATOM 88 CE LYS A 5 -10.439 -7.912 6.939 1.00 72.30 C ATOM 89 NZ LYS A 5 -11.480 -7.132 6.233 1.00 50.31 N ATOM 0 H LYS A 5 -5.814 -5.219 3.328 1.00 31.13 H new ATOM 0 HA LYS A 5 -8.736 -4.933 3.723 1.00 25.30 H new ATOM 0 HB2 LYS A 5 -7.674 -7.092 4.225 1.00 65.21 H new ATOM 0 HB3 LYS A 5 -6.626 -6.304 5.388 1.00 65.21 H new ATOM 0 HG2 LYS A 5 -8.347 -5.931 6.913 1.00 51.12 H new ATOM 0 HG3 LYS A 5 -9.570 -5.780 5.667 1.00 51.12 H new ATOM 0 HD2 LYS A 5 -9.183 -8.327 5.234 1.00 42.22 H new ATOM 0 HD3 LYS A 5 -8.330 -8.333 6.765 1.00 42.22 H new ATOM 0 HE2 LYS A 5 -10.747 -8.955 7.017 1.00 72.30 H new ATOM 0 HE3 LYS A 5 -10.322 -7.538 7.956 1.00 72.30 H new ATOM 0 HZ1 LYS A 5 -12.374 -7.663 6.238 1.00 50.31 H new ATOM 0 HZ2 LYS A 5 -11.616 -6.220 6.713 1.00 50.31 H new ATOM 0 HZ3 LYS A 5 -11.182 -6.965 5.251 1.00 50.31 H new ATOM 102 N ASN A 6 -6.892 -2.701 4.471 1.00 23.22 N ATOM 103 CA ASN A 6 -6.683 -1.455 5.188 1.00 41.53 C ATOM 104 C ASN A 6 -5.606 -0.636 4.475 1.00 3.14 C ATOM 105 O ASN A 6 -4.416 -0.817 4.723 1.00 51.33 O ATOM 106 CB ASN A 6 -6.208 -1.716 6.619 1.00 43.31 C ATOM 107 CG ASN A 6 -7.163 -1.090 7.636 1.00 34.01 C ATOM 108 OD1 ASN A 6 -6.767 -0.362 8.532 1.00 44.12 O ATOM 109 ND2 ASN A 6 -8.440 -1.412 7.449 1.00 51.31 N ATOM 0 H ASN A 6 -6.461 -2.738 3.547 1.00 23.22 H new ATOM 0 HA ASN A 6 -7.631 -0.918 5.215 1.00 41.53 H new ATOM 0 HB2 ASN A 6 -6.139 -2.790 6.793 1.00 43.31 H new ATOM 0 HB3 ASN A 6 -5.207 -1.306 6.754 1.00 43.31 H new ATOM 0 HD21 ASN A 6 -9.156 -1.044 8.076 1.00 51.31 H new ATOM 0 HD22 ASN A 6 -8.703 -2.027 6.679 1.00 51.31 H new ATOM 116 N GLY A 7 -6.064 0.249 3.600 1.00 4.03 N ATOM 117 CA GLY A 7 -5.154 1.098 2.849 1.00 10.12 C ATOM 118 C GLY A 7 -5.881 1.797 1.698 1.00 55.24 C ATOM 119 O GLY A 7 -5.601 2.955 1.395 1.00 35.53 O ATOM 0 H GLY A 7 -7.052 0.396 3.395 1.00 4.03 H new ATOM 0 HA2 GLY A 7 -4.715 1.843 3.512 1.00 10.12 H new ATOM 0 HA3 GLY A 7 -4.333 0.499 2.455 1.00 10.12 H new ATOM 123 N ILE A 8 -6.801 1.063 1.088 1.00 13.44 N ATOM 124 CA ILE A 8 -7.570 1.598 -0.022 1.00 34.31 C ATOM 125 C ILE A 8 -9.043 1.696 0.384 1.00 71.33 C ATOM 126 O ILE A 8 -9.741 2.624 -0.020 1.00 42.31 O ATOM 127 CB ILE A 8 -7.334 0.770 -1.285 1.00 64.54 C ATOM 128 CG1 ILE A 8 -7.294 1.662 -2.528 1.00 4.34 C ATOM 129 CG2 ILE A 8 -8.377 -0.344 -1.413 1.00 1.41 C ATOM 130 CD1 ILE A 8 -5.853 2.003 -2.911 1.00 60.33 C ATOM 0 H ILE A 8 -7.031 0.102 1.342 1.00 13.44 H new ATOM 0 HA ILE A 8 -7.238 2.608 -0.264 1.00 34.31 H new ATOM 0 HB ILE A 8 -6.358 0.291 -1.201 1.00 64.54 H new ATOM 0 HG12 ILE A 8 -7.785 1.156 -3.359 1.00 4.34 H new ATOM 0 HG13 ILE A 8 -7.851 2.580 -2.340 1.00 4.34 H new ATOM 0 HG21 ILE A 8 -8.187 -0.918 -2.320 1.00 1.41 H new ATOM 0 HG22 ILE A 8 -8.314 -1.002 -0.547 1.00 1.41 H new ATOM 0 HG23 ILE A 8 -9.374 0.095 -1.464 1.00 1.41 H new ATOM 0 HD11 ILE A 8 -5.853 2.638 -3.797 1.00 60.33 H new ATOM 0 HD12 ILE A 8 -5.373 2.530 -2.087 1.00 60.33 H new ATOM 0 HD13 ILE A 8 -5.306 1.084 -3.122 1.00 60.33 H new ATOM 142 N GLY A 9 -9.470 0.726 1.177 1.00 23.40 N ATOM 143 CA GLY A 9 -10.847 0.690 1.642 1.00 64.01 C ATOM 144 C GLY A 9 -11.130 1.846 2.605 1.00 23.31 C ATOM 145 O GLY A 9 -12.260 2.323 2.692 1.00 23.42 O ATOM 0 H GLY A 9 -8.887 -0.042 1.510 1.00 23.40 H new ATOM 0 HA2 GLY A 9 -11.524 0.748 0.790 1.00 64.01 H new ATOM 0 HA3 GLY A 9 -11.042 -0.260 2.140 1.00 64.01 H new ATOM 149 N TYR A 10 -10.084 2.261 3.303 1.00 32.14 N ATOM 150 CA TYR A 10 -10.206 3.351 4.257 1.00 31.33 C ATOM 151 C TYR A 10 -10.404 4.689 3.539 1.00 62.51 C ATOM 152 O TYR A 10 -11.125 5.558 4.026 1.00 4.42 O ATOM 153 CB TYR A 10 -8.883 3.390 5.025 1.00 75.02 C ATOM 154 CG TYR A 10 -7.860 4.373 4.453 1.00 35.32 C ATOM 155 CD1 TYR A 10 -8.076 5.732 4.554 1.00 11.53 C ATOM 156 CD2 TYR A 10 -6.720 3.901 3.834 1.00 52.11 C ATOM 157 CE1 TYR A 10 -7.113 6.657 4.016 1.00 34.52 C ATOM 158 CE2 TYR A 10 -5.757 4.825 3.296 1.00 55.12 C ATOM 159 CZ TYR A 10 -6.001 6.158 3.413 1.00 42.22 C ATOM 160 OH TYR A 10 -5.091 7.032 2.904 1.00 65.41 O ATOM 0 H TYR A 10 -9.148 1.863 3.228 1.00 32.14 H new ATOM 0 HA TYR A 10 -11.064 3.194 4.910 1.00 31.33 H new ATOM 0 HB2 TYR A 10 -9.085 3.655 6.063 1.00 75.02 H new ATOM 0 HB3 TYR A 10 -8.448 2.391 5.030 1.00 75.02 H new ATOM 0 HD1 TYR A 10 -8.968 6.102 5.037 1.00 11.53 H new ATOM 0 HD2 TYR A 10 -6.551 2.837 3.753 1.00 52.11 H new ATOM 0 HE1 TYR A 10 -7.270 7.723 4.090 1.00 34.52 H new ATOM 0 HE2 TYR A 10 -4.861 4.468 2.810 1.00 55.12 H new ATOM 0 HH TYR A 10 -4.348 6.534 2.504 1.00 65.41 H new ATOM 170 N ALA A 11 -9.751 4.810 2.392 1.00 62.43 N ATOM 171 CA ALA A 11 -9.847 6.026 1.602 1.00 51.34 C ATOM 172 C ALA A 11 -11.310 6.276 1.234 1.00 31.44 C ATOM 173 O ALA A 11 -11.842 7.355 1.489 1.00 51.04 O ATOM 174 CB ALA A 11 -8.948 5.906 0.370 1.00 34.10 C ATOM 0 H ALA A 11 -9.154 4.087 1.991 1.00 62.43 H new ATOM 0 HA ALA A 11 -9.501 6.885 2.176 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -9.020 6.818 -0.223 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -7.915 5.759 0.686 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -9.268 5.056 -0.232 1.00 34.10 H new ATOM 180 N ILE A 12 -11.920 5.260 0.640 1.00 10.41 N ATOM 181 CA ILE A 12 -13.312 5.356 0.235 1.00 0.11 C ATOM 182 C ILE A 12 -14.200 5.400 1.481 1.00 73.14 C ATOM 183 O ILE A 12 -15.206 6.106 1.505 1.00 4.51 O ATOM 184 CB ILE A 12 -13.667 4.228 -0.735 1.00 54.43 C ATOM 185 CG1 ILE A 12 -15.155 4.256 -1.088 1.00 15.21 C ATOM 186 CG2 ILE A 12 -13.236 2.870 -0.177 1.00 35.32 C ATOM 187 CD1 ILE A 12 -15.566 5.631 -1.619 1.00 12.32 C ATOM 0 H ILE A 12 -11.475 4.366 0.430 1.00 10.41 H new ATOM 0 HA ILE A 12 -13.486 6.282 -0.313 1.00 0.11 H new ATOM 0 HB ILE A 12 -13.114 4.387 -1.661 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -15.369 3.494 -1.837 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -15.747 4.011 -0.206 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -13.500 2.085 -0.886 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -12.158 2.868 -0.018 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -13.743 2.689 0.771 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -16.628 5.624 -1.863 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -15.373 6.387 -0.858 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -14.990 5.862 -2.515 1.00 12.32 H new ATOM 199 N GLY A 13 -13.795 4.634 2.483 1.00 42.02 N ATOM 200 CA GLY A 13 -14.541 4.577 3.728 1.00 33.53 C ATOM 201 C GLY A 13 -14.500 5.922 4.457 1.00 10.52 C ATOM 202 O GLY A 13 -15.420 6.259 5.199 1.00 23.01 O ATOM 0 H GLY A 13 -12.960 4.048 2.458 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -15.576 4.302 3.523 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -14.126 3.800 4.369 1.00 33.53 H new ATOM 206 N TYR A 14 -13.421 6.655 4.217 1.00 14.02 N ATOM 207 CA TYR A 14 -13.248 7.956 4.840 1.00 70.43 C ATOM 208 C TYR A 14 -14.195 8.989 4.225 1.00 14.24 C ATOM 209 O TYR A 14 -14.819 9.769 4.943 1.00 60.31 O ATOM 210 CB TYR A 14 -11.803 8.371 4.553 1.00 14.31 C ATOM 211 CG TYR A 14 -11.567 9.882 4.610 1.00 4.42 C ATOM 212 CD1 TYR A 14 -11.921 10.594 5.738 1.00 41.55 C ATOM 213 CD2 TYR A 14 -11.001 10.533 3.532 1.00 53.34 C ATOM 214 CE1 TYR A 14 -11.699 12.016 5.791 1.00 55.51 C ATOM 215 CE2 TYR A 14 -10.779 11.954 3.585 1.00 41.30 C ATOM 216 CZ TYR A 14 -11.139 12.626 4.713 1.00 42.45 C ATOM 217 OH TYR A 14 -10.929 13.968 4.762 1.00 60.40 O ATOM 0 H TYR A 14 -12.659 6.372 3.600 1.00 14.02 H new ATOM 0 HA TYR A 14 -13.464 7.903 5.907 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -11.146 7.883 5.273 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -11.520 8.006 3.566 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -12.364 10.085 6.581 1.00 41.55 H new ATOM 0 HD2 TYR A 14 -10.725 9.976 2.649 1.00 53.34 H new ATOM 0 HE1 TYR A 14 -11.971 12.585 6.668 1.00 55.51 H new ATOM 0 HE2 TYR A 14 -10.337 12.475 2.749 1.00 41.30 H new ATOM 0 HH TYR A 14 -10.522 14.266 3.922 1.00 60.40 H new ATOM 227 N ALA A 15 -14.272 8.961 2.903 1.00 33.33 N ATOM 228 CA ALA A 15 -15.131 9.886 2.184 1.00 61.23 C ATOM 229 C ALA A 15 -16.594 9.504 2.420 1.00 51.23 C ATOM 230 O ALA A 15 -17.408 10.349 2.789 1.00 13.42 O ATOM 231 CB ALA A 15 -14.760 9.879 0.699 1.00 42.44 C ATOM 0 H ALA A 15 -13.754 8.312 2.311 1.00 33.33 H new ATOM 0 HA ALA A 15 -14.991 10.903 2.550 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -15.405 10.573 0.160 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -13.720 10.184 0.582 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -14.891 8.875 0.296 1.00 42.44 H new ATOM 237 N PHE A 16 -16.884 8.230 2.199 1.00 72.32 N ATOM 238 CA PHE A 16 -18.233 7.727 2.383 1.00 10.04 C ATOM 239 C PHE A 16 -18.638 7.769 3.859 1.00 61.43 C ATOM 240 O PHE A 16 -19.665 8.349 4.208 1.00 11.24 O ATOM 241 CB PHE A 16 -18.237 6.272 1.908 1.00 75.50 C ATOM 242 CG PHE A 16 -19.522 5.856 1.188 1.00 65.01 C ATOM 243 CD1 PHE A 16 -20.731 6.216 1.693 1.00 2.10 C ATOM 244 CD2 PHE A 16 -19.452 5.126 0.043 1.00 14.42 C ATOM 245 CE1 PHE A 16 -21.923 5.831 1.025 1.00 4.54 C ATOM 246 CE2 PHE A 16 -20.645 4.739 -0.625 1.00 32.25 C ATOM 247 CZ PHE A 16 -21.855 5.100 -0.120 1.00 75.03 C ATOM 0 H PHE A 16 -16.206 7.531 1.894 1.00 72.32 H new ATOM 0 HA PHE A 16 -18.938 8.341 1.822 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -17.391 6.117 1.238 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -18.087 5.619 2.768 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -20.785 6.795 2.603 1.00 2.10 H new ATOM 0 HD2 PHE A 16 -18.491 4.841 -0.358 1.00 14.42 H new ATOM 0 HE1 PHE A 16 -22.884 6.119 1.426 1.00 4.54 H new ATOM 0 HE2 PHE A 16 -20.591 4.158 -1.534 1.00 32.25 H new ATOM 0 HZ PHE A 16 -22.762 4.806 -0.628 1.00 75.03 H new ATOM 257 N GLY A 17 -17.809 7.149 4.685 1.00 31.25 N ATOM 258 CA GLY A 17 -18.068 7.108 6.114 1.00 1.51 C ATOM 259 C GLY A 17 -18.158 8.521 6.695 1.00 71.55 C ATOM 260 O GLY A 17 -18.783 8.730 7.733 1.00 12.31 O ATOM 0 H GLY A 17 -16.957 6.671 4.392 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -18.999 6.573 6.303 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -17.274 6.554 6.616 1.00 1.51 H new ATOM 264 N ALA A 18 -17.525 9.453 5.999 1.00 10.12 N ATOM 265 CA ALA A 18 -17.526 10.840 6.432 1.00 31.33 C ATOM 266 C ALA A 18 -18.946 11.401 6.333 1.00 53.22 C ATOM 267 O ALA A 18 -19.456 11.982 7.289 1.00 31.25 O ATOM 268 CB ALA A 18 -16.524 11.638 5.594 1.00 62.04 C ATOM 0 H ALA A 18 -17.008 9.275 5.138 1.00 10.12 H new ATOM 0 HA ALA A 18 -17.214 10.916 7.474 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -16.525 12.678 5.919 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -15.526 11.218 5.723 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -16.806 11.586 4.542 1.00 62.04 H new ATOM 274 N VAL A 19 -19.544 11.207 5.166 1.00 75.24 N ATOM 275 CA VAL A 19 -20.895 11.685 4.929 1.00 21.44 C ATOM 276 C VAL A 19 -21.882 10.821 5.717 1.00 20.13 C ATOM 277 O VAL A 19 -22.902 11.316 6.194 1.00 40.13 O ATOM 278 CB VAL A 19 -21.186 11.708 3.427 1.00 35.54 C ATOM 279 CG1 VAL A 19 -20.248 12.674 2.702 1.00 33.10 C ATOM 280 CG2 VAL A 19 -21.095 10.301 2.830 1.00 4.32 C ATOM 0 H VAL A 19 -19.117 10.725 4.375 1.00 75.24 H new ATOM 0 HA VAL A 19 -21.006 12.710 5.283 1.00 21.44 H new ATOM 0 HB VAL A 19 -22.206 12.065 3.288 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -20.476 12.671 1.636 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -20.383 13.680 3.100 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -19.215 12.360 2.853 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -21.306 10.345 1.762 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -20.092 9.904 2.986 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -21.822 9.651 3.317 1.00 4.32 H new ATOM 290 N GLU A 20 -21.546 9.545 5.828 1.00 53.44 N ATOM 291 CA GLU A 20 -22.390 8.608 6.549 1.00 24.40 C ATOM 292 C GLU A 20 -22.334 8.890 8.052 1.00 34.13 C ATOM 293 O GLU A 20 -23.312 8.673 8.765 1.00 2.22 O ATOM 294 CB GLU A 20 -21.988 7.163 6.247 1.00 23.33 C ATOM 295 CG GLU A 20 -22.168 6.842 4.762 1.00 70.53 C ATOM 296 CD GLU A 20 -23.608 6.421 4.464 1.00 11.13 C ATOM 297 OE1 GLU A 20 -24.046 5.349 4.906 1.00 71.23 O ATOM 298 OE2 GLU A 20 -24.282 7.255 3.745 1.00 34.11 O ATOM 0 H GLU A 20 -20.700 9.137 5.430 1.00 53.44 H new ATOM 0 HA GLU A 20 -23.418 8.742 6.212 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -20.949 7.004 6.534 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -22.592 6.481 6.846 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -21.909 7.715 4.163 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -21.484 6.044 4.473 1.00 70.53 H new ATOM 306 N ARG A 21 -21.179 9.371 8.488 1.00 31.12 N ATOM 307 CA ARG A 21 -20.983 9.686 9.893 1.00 13.02 C ATOM 308 C ARG A 21 -22.070 10.647 10.378 1.00 41.42 C ATOM 309 O ARG A 21 -22.563 10.517 11.499 1.00 24.24 O ATOM 310 CB ARG A 21 -19.610 10.320 10.129 1.00 43.11 C ATOM 311 CG ARG A 21 -18.743 9.433 11.026 1.00 43.42 C ATOM 312 CD ARG A 21 -17.277 9.486 10.595 1.00 4.14 C ATOM 313 NE ARG A 21 -16.842 8.155 10.114 1.00 25.42 N ATOM 314 CZ ARG A 21 -16.765 7.056 10.894 1.00 62.14 C ATOM 315 NH1 ARG A 21 -17.092 7.121 12.203 1.00 72.23 N ATOM 316 NH2 ARG A 21 -16.363 5.918 10.360 1.00 31.42 N ATOM 0 H ARG A 21 -20.370 9.550 7.893 1.00 31.12 H new ATOM 0 HA ARG A 21 -21.041 8.753 10.453 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -19.109 10.477 9.174 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -19.732 11.300 10.590 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -18.833 9.759 12.062 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -19.102 8.405 10.983 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -17.148 10.227 9.806 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -16.654 9.800 11.433 1.00 4.14 H new ATOM 0 HE ARG A 21 -16.584 8.063 9.131 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -17.400 8.005 12.609 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -17.031 6.286 12.786 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -16.116 5.878 9.371 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -16.299 5.079 10.936 1.00 31.42 H new ATOM 329 N ALA A 22 -22.413 11.589 9.513 1.00 25.01 N ATOM 330 CA ALA A 22 -23.433 12.571 9.840 1.00 13.32 C ATOM 331 C ALA A 22 -24.804 11.893 9.839 1.00 3.22 C ATOM 332 O ALA A 22 -25.706 12.307 10.568 1.00 34.04 O ATOM 333 CB ALA A 22 -23.357 13.735 8.851 1.00 13.24 C ATOM 0 H ALA A 22 -22.003 11.694 8.585 1.00 25.01 H new ATOM 0 HA ALA A 22 -23.268 12.980 10.837 1.00 13.32 H new ATOM 0 HB1 ALA A 22 -24.122 14.471 9.096 1.00 13.24 H new ATOM 0 HB2 ALA A 22 -22.373 14.200 8.911 1.00 13.24 H new ATOM 0 HB3 ALA A 22 -23.522 13.364 7.839 1.00 13.24 H new ATOM 339 N VAL A 23 -24.921 10.865 9.013 1.00 25.41 N ATOM 340 CA VAL A 23 -26.168 10.127 8.908 1.00 13.32 C ATOM 341 C VAL A 23 -26.371 9.293 10.175 1.00 62.22 C ATOM 342 O VAL A 23 -27.501 8.976 10.539 1.00 41.33 O ATOM 343 CB VAL A 23 -26.171 9.283 7.631 1.00 61.24 C ATOM 344 CG1 VAL A 23 -27.416 8.398 7.561 1.00 13.45 C ATOM 345 CG2 VAL A 23 -26.057 10.169 6.389 1.00 40.44 C ATOM 0 H VAL A 23 -24.172 10.525 8.409 1.00 25.41 H new ATOM 0 HA VAL A 23 -27.012 10.813 8.831 1.00 13.32 H new ATOM 0 HB VAL A 23 -25.298 8.630 7.659 1.00 61.24 H new ATOM 0 HG11 VAL A 23 -27.393 7.809 6.644 1.00 13.45 H new ATOM 0 HG12 VAL A 23 -27.436 7.729 8.421 1.00 13.45 H new ATOM 0 HG13 VAL A 23 -28.308 9.024 7.568 1.00 13.45 H new ATOM 0 HG21 VAL A 23 -26.061 9.545 5.495 1.00 40.44 H new ATOM 0 HG22 VAL A 23 -26.901 10.858 6.355 1.00 40.44 H new ATOM 0 HG23 VAL A 23 -25.127 10.736 6.431 1.00 40.44 H new ATOM 355 N LEU A 24 -25.257 8.962 10.811 1.00 12.00 N ATOM 356 CA LEU A 24 -25.298 8.171 12.030 1.00 11.05 C ATOM 357 C LEU A 24 -24.792 9.018 13.199 1.00 5.54 C ATOM 358 O LEU A 24 -24.495 8.491 14.270 1.00 33.33 O ATOM 359 CB LEU A 24 -24.532 6.860 11.844 1.00 25.20 C ATOM 360 CG LEU A 24 -25.050 5.932 10.743 1.00 52.31 C ATOM 361 CD1 LEU A 24 -24.036 5.816 9.603 1.00 60.34 C ATOM 362 CD2 LEU A 24 -25.430 4.564 11.312 1.00 44.02 C ATOM 0 H LEU A 24 -24.321 9.227 10.506 1.00 12.00 H new ATOM 0 HA LEU A 24 -26.323 7.884 12.264 1.00 11.05 H new ATOM 0 HB2 LEU A 24 -23.490 7.098 11.631 1.00 25.20 H new ATOM 0 HB3 LEU A 24 -24.548 6.316 12.788 1.00 25.20 H new ATOM 0 HG LEU A 24 -25.957 6.370 10.326 1.00 52.31 H new ATOM 0 HD11 LEU A 24 -24.428 5.151 8.834 1.00 60.34 H new ATOM 0 HD12 LEU A 24 -23.857 6.802 9.174 1.00 60.34 H new ATOM 0 HD13 LEU A 24 -23.100 5.412 9.989 1.00 60.34 H new ATOM 0 HD21 LEU A 24 -25.795 3.924 10.508 1.00 44.02 H new ATOM 0 HD22 LEU A 24 -24.555 4.105 11.772 1.00 44.02 H new ATOM 0 HD23 LEU A 24 -26.212 4.686 12.062 1.00 44.02 H new ATOM 374 N GLY A 25 -24.708 10.318 12.954 1.00 31.43 N ATOM 375 CA GLY A 25 -24.242 11.243 13.974 1.00 73.02 C ATOM 376 C GLY A 25 -22.807 10.920 14.393 1.00 31.34 C ATOM 377 O GLY A 25 -22.559 9.899 15.034 1.00 12.43 O ATOM 0 H GLY A 25 -24.955 10.752 12.065 1.00 31.43 H new ATOM 0 HA2 GLY A 25 -24.293 12.264 13.595 1.00 73.02 H new ATOM 0 HA3 GLY A 25 -24.898 11.193 14.843 1.00 73.02 H new ATOM 381 N GLY A 26 -21.900 11.807 14.016 1.00 0.50 N ATOM 382 CA GLY A 26 -20.495 11.630 14.345 1.00 61.40 C ATOM 383 C GLY A 26 -19.803 12.980 14.541 1.00 23.03 C ATOM 384 O GLY A 26 -19.768 13.509 15.651 1.00 15.52 O ATOM 0 H GLY A 26 -22.110 12.652 13.485 1.00 0.50 H new ATOM 0 HA2 GLY A 26 -20.403 11.035 15.254 1.00 61.40 H new ATOM 0 HA3 GLY A 26 -19.999 11.075 13.549 1.00 61.40 H new ATOM 388 N SER A 27 -19.268 13.498 13.445 1.00 13.12 N ATOM 389 CA SER A 27 -18.578 14.777 13.483 1.00 34.11 C ATOM 390 C SER A 27 -18.514 15.378 12.077 1.00 13.05 C ATOM 391 O SER A 27 -18.482 14.649 11.087 1.00 33.04 O ATOM 392 CB SER A 27 -17.169 14.625 14.060 1.00 4.33 C ATOM 393 OG SER A 27 -16.162 14.900 13.089 1.00 0.23 O ATOM 0 H SER A 27 -19.298 13.056 12.526 1.00 13.12 H new ATOM 0 HA SER A 27 -19.137 15.449 14.134 1.00 34.11 H new ATOM 0 HB2 SER A 27 -17.049 15.300 14.907 1.00 4.33 H new ATOM 0 HB3 SER A 27 -17.040 13.611 14.439 1.00 4.33 H new ATOM 0 HG SER A 27 -15.277 14.794 13.496 1.00 0.23 H new ATOM 399 N ARG A 28 -18.497 16.702 12.035 1.00 70.33 N ATOM 400 CA ARG A 28 -18.438 17.410 10.767 1.00 43.53 C ATOM 401 C ARG A 28 -18.127 18.890 11.000 1.00 22.32 C ATOM 402 O ARG A 28 -18.703 19.517 11.888 1.00 72.04 O ATOM 403 CB ARG A 28 -19.759 17.287 10.005 1.00 60.53 C ATOM 404 CG ARG A 28 -20.822 18.214 10.598 1.00 63.52 C ATOM 405 CD ARG A 28 -20.723 19.617 9.996 1.00 24.21 C ATOM 406 NE ARG A 28 -20.813 20.634 11.067 1.00 52.41 N ATOM 407 CZ ARG A 28 -21.903 20.826 11.840 1.00 1.45 C ATOM 408 NH1 ARG A 28 -23.008 20.069 11.666 1.00 72.51 N ATOM 409 NH2 ARG A 28 -21.873 21.765 12.767 1.00 75.44 N ATOM 0 H ARG A 28 -18.523 17.303 12.858 1.00 70.33 H new ATOM 0 HA ARG A 28 -17.645 16.958 10.171 1.00 43.53 H new ATOM 0 HB2 ARG A 28 -19.602 17.533 8.955 1.00 60.53 H new ATOM 0 HB3 ARG A 28 -20.109 16.256 10.042 1.00 60.53 H new ATOM 0 HG2 ARG A 28 -21.814 17.803 10.410 1.00 63.52 H new ATOM 0 HG3 ARG A 28 -20.699 18.269 11.680 1.00 63.52 H new ATOM 0 HD2 ARG A 28 -19.781 19.725 9.458 1.00 24.21 H new ATOM 0 HD3 ARG A 28 -21.523 19.768 9.271 1.00 24.21 H new ATOM 0 HE ARG A 28 -20.000 21.228 11.232 1.00 52.41 H new ATOM 0 HH11 ARG A 28 -23.023 19.346 10.947 1.00 72.51 H new ATOM 0 HH12 ARG A 28 -23.828 20.220 12.254 1.00 72.51 H new ATOM 0 HH21 ARG A 28 -21.035 22.333 12.891 1.00 75.44 H new ATOM 0 HH22 ARG A 28 -22.688 21.923 13.359 1.00 75.44 H new ATOM 422 N ASP A 29 -17.217 19.406 10.186 1.00 43.15 N ATOM 423 CA ASP A 29 -16.824 20.801 10.292 1.00 14.34 C ATOM 424 C ASP A 29 -16.610 21.374 8.890 1.00 64.13 C ATOM 425 O ASP A 29 -15.556 21.934 8.598 1.00 34.24 O ATOM 426 CB ASP A 29 -15.512 20.945 11.066 1.00 21.22 C ATOM 427 CG ASP A 29 -14.956 22.368 11.136 1.00 54.34 C ATOM 428 OD1 ASP A 29 -13.734 22.576 11.173 1.00 54.13 O ATOM 429 OD2 ASP A 29 -15.847 23.302 11.150 1.00 74.13 O ATOM 0 H ASP A 29 -16.741 18.883 9.451 1.00 43.15 H new ATOM 0 HA ASP A 29 -17.615 21.335 10.818 1.00 14.34 H new ATOM 0 HB2 ASP A 29 -15.665 20.580 12.082 1.00 21.22 H new ATOM 0 HB3 ASP A 29 -14.763 20.301 10.605 1.00 21.22 H new ATOM 435 N TYR A 30 -17.630 21.213 8.058 1.00 41.51 N ATOM 436 CA TYR A 30 -17.567 21.707 6.693 1.00 11.53 C ATOM 437 C TYR A 30 -18.388 22.989 6.536 1.00 53.13 C ATOM 438 O TYR A 30 -18.565 23.484 5.425 1.00 73.45 O ATOM 439 CB TYR A 30 -18.182 20.612 5.819 1.00 62.12 C ATOM 440 CG TYR A 30 -17.172 19.584 5.307 1.00 0.24 C ATOM 441 CD1 TYR A 30 -16.531 18.744 6.196 1.00 52.24 C ATOM 442 CD2 TYR A 30 -16.901 19.496 3.957 1.00 44.31 C ATOM 443 CE1 TYR A 30 -15.580 17.776 5.714 1.00 64.24 C ATOM 444 CE2 TYR A 30 -15.950 18.528 3.475 1.00 70.11 C ATOM 445 CZ TYR A 30 -15.337 17.715 4.377 1.00 33.21 C ATOM 446 OH TYR A 30 -14.438 16.801 3.923 1.00 50.52 O ATOM 0 H TYR A 30 -18.504 20.748 8.303 1.00 41.51 H new ATOM 0 HA TYR A 30 -16.538 21.935 6.415 1.00 11.53 H new ATOM 0 HB2 TYR A 30 -18.953 20.095 6.391 1.00 62.12 H new ATOM 0 HB3 TYR A 30 -18.676 21.077 4.966 1.00 62.12 H new ATOM 0 HD1 TYR A 30 -16.743 18.813 7.253 1.00 52.24 H new ATOM 0 HD2 TYR A 30 -17.402 20.153 3.262 1.00 44.31 H new ATOM 0 HE1 TYR A 30 -15.071 17.113 6.399 1.00 64.24 H new ATOM 0 HE2 TYR A 30 -15.728 18.449 2.421 1.00 70.11 H new ATOM 0 HH TYR A 30 -14.366 16.870 2.948 1.00 50.52 H new ATOM 456 N ASN A 31 -18.867 23.489 7.665 1.00 24.23 N ATOM 457 CA ASN A 31 -19.664 24.704 7.667 1.00 24.22 C ATOM 458 C ASN A 31 -19.011 25.736 8.589 1.00 75.13 C ATOM 459 O ASN A 31 -19.181 25.682 9.807 1.00 72.02 O ATOM 460 CB ASN A 31 -21.077 24.434 8.186 1.00 4.34 C ATOM 461 CG ASN A 31 -22.071 24.308 7.029 1.00 24.52 C ATOM 462 OD1 ASN A 31 -21.729 24.438 5.866 1.00 4.53 O ATOM 463 ND2 ASN A 31 -23.317 24.047 7.413 1.00 11.34 N ATOM 0 H ASN A 31 -18.719 23.075 8.585 1.00 24.23 H new ATOM 0 HA ASN A 31 -19.720 25.072 6.643 1.00 24.22 H new ATOM 0 HB2 ASN A 31 -21.083 23.518 8.776 1.00 4.34 H new ATOM 0 HB3 ASN A 31 -21.386 25.242 8.849 1.00 4.34 H new ATOM 0 HD21 ASN A 31 -24.054 23.944 6.716 1.00 11.34 H new ATOM 0 HD22 ASN A 31 -23.535 23.950 8.405 1.00 11.34 H new ATOM 470 N LYS A 32 -18.277 26.652 7.975 1.00 20.01 N ATOM 471 CA LYS A 32 -17.598 27.695 8.724 1.00 20.33 C ATOM 472 C LYS A 32 -18.616 28.752 9.156 1.00 41.32 C ATOM 473 O LYS A 32 -19.008 29.603 8.359 1.00 2.20 O ATOM 474 CB LYS A 32 -16.428 28.260 7.917 1.00 1.13 C ATOM 475 CG LYS A 32 -15.497 29.087 8.806 1.00 15.21 C ATOM 476 CD LYS A 32 -14.768 30.157 7.990 1.00 71.15 C ATOM 477 CE LYS A 32 -13.620 30.770 8.794 1.00 1.35 C ATOM 478 NZ LYS A 32 -12.328 30.539 8.112 1.00 64.44 N ATOM 0 H LYS A 32 -18.138 26.693 6.965 1.00 20.01 H new ATOM 0 HA LYS A 32 -17.158 27.286 9.634 1.00 20.33 H new ATOM 0 HB2 LYS A 32 -15.869 27.444 7.460 1.00 1.13 H new ATOM 0 HB3 LYS A 32 -16.808 28.881 7.105 1.00 1.13 H new ATOM 0 HG2 LYS A 32 -16.073 29.560 9.601 1.00 15.21 H new ATOM 0 HG3 LYS A 32 -14.770 28.432 9.286 1.00 15.21 H new ATOM 0 HD2 LYS A 32 -14.380 29.717 7.071 1.00 71.15 H new ATOM 0 HD3 LYS A 32 -15.470 30.938 7.698 1.00 71.15 H new ATOM 0 HE2 LYS A 32 -13.786 31.840 8.918 1.00 1.35 H new ATOM 0 HE3 LYS A 32 -13.594 30.334 9.792 1.00 1.35 H new ATOM 0 HZ1 LYS A 32 -11.560 30.962 8.671 1.00 64.44 H new ATOM 0 HZ2 LYS A 32 -12.164 29.517 8.016 1.00 64.44 H new ATOM 0 HZ3 LYS A 32 -12.350 30.976 7.169 1.00 64.44 H new TER 491 LYS A 32