USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 373 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 Set 1.1: A 18 ASN : amide:sc= -20.9! C(o=-25!,f=-35!) USER MOD Set 1.2: A 21 THR OG1 : rot 180:sc= -3.99! USER MOD Set 2.1: A 8 ASN : amide:sc= -13.6! C(o=-18!,f=-23!) USER MOD Set 2.2: A 31 THR OG1 : rot 42:sc= -4.41! USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -5.3! C(o=-5.3!,f=-5.2!) USER MOD Single : A 17 CYS SG : rot 180:sc= -0.147 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.09 K(o=-1.1,f=-3!) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -162:sc= -0.0641 (180deg=-0.529) USER MOD Single : A 46 ASN : amide:sc= -0.646 K(o=-0.65,f=0) USER MOD Single : A 51 ASN : amide:sc= -0.372 K(o=-0.37,f=-3!) USER MOD Single : A 55 LYS NZ :NH3+ -150:sc= 0.762 (180deg=0.333) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 68 N CYS A 5 9.337 60.792 88.444 1.00 0.00 N ATOM 69 CA CYS A 5 8.417 60.206 89.456 1.00 0.00 C ATOM 70 C CYS A 5 8.860 60.641 90.857 1.00 0.00 C ATOM 71 O CYS A 5 9.997 60.459 91.246 1.00 0.00 O ATOM 72 CB CYS A 5 8.437 58.677 89.344 1.00 0.00 C ATOM 73 SG CYS A 5 9.994 58.024 90.005 1.00 0.00 S ATOM 0 HA CYS A 5 7.401 60.559 89.278 1.00 0.00 H new ATOM 0 HB2 CYS A 5 7.595 58.254 89.891 1.00 0.00 H new ATOM 0 HB3 CYS A 5 8.322 58.379 88.302 1.00 0.00 H new ATOM 78 N ASN A 6 7.972 61.227 91.611 1.00 0.00 N ATOM 79 CA ASN A 6 8.336 61.686 92.983 1.00 0.00 C ATOM 80 C ASN A 6 7.711 60.746 94.018 1.00 0.00 C ATOM 81 O ASN A 6 7.612 59.554 93.801 1.00 0.00 O ATOM 82 CB ASN A 6 7.809 63.109 93.190 1.00 0.00 C ATOM 83 CG ASN A 6 8.342 64.015 92.077 1.00 0.00 C ATOM 84 OD1 ASN A 6 9.534 64.085 91.853 1.00 0.00 O ATOM 85 ND2 ASN A 6 7.502 64.715 91.364 1.00 0.00 N ATOM 0 H ASN A 6 7.007 61.409 91.336 1.00 0.00 H new ATOM 0 HA ASN A 6 9.420 61.678 93.101 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.719 63.110 93.184 1.00 0.00 H new ATOM 0 HB3 ASN A 6 8.122 63.487 94.163 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.846 65.321 90.619 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.501 64.656 91.552 1.00 0.00 H new ATOM 92 N ASP A 7 7.286 61.274 95.140 1.00 0.00 N ATOM 93 CA ASP A 7 6.657 60.422 96.193 1.00 0.00 C ATOM 94 C ASP A 7 7.733 59.759 97.063 1.00 0.00 C ATOM 95 O ASP A 7 7.909 60.111 98.214 1.00 0.00 O ATOM 96 CB ASP A 7 5.790 59.341 95.543 1.00 0.00 C ATOM 97 CG ASP A 7 4.781 58.815 96.567 1.00 0.00 C ATOM 98 OD1 ASP A 7 5.055 58.926 97.750 1.00 0.00 O ATOM 99 OD2 ASP A 7 3.751 58.311 96.149 1.00 0.00 O ATOM 0 H ASP A 7 7.349 62.265 95.371 1.00 0.00 H new ATOM 0 HA ASP A 7 6.035 61.058 96.823 1.00 0.00 H new ATOM 0 HB2 ASP A 7 5.268 59.750 94.678 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.416 58.526 95.181 1.00 0.00 H new ATOM 104 N ASN A 8 8.438 58.788 96.544 1.00 0.00 N ATOM 105 CA ASN A 8 9.473 58.102 97.376 1.00 0.00 C ATOM 106 C ASN A 8 10.752 57.860 96.567 1.00 0.00 C ATOM 107 O ASN A 8 11.081 56.738 96.239 1.00 0.00 O ATOM 108 CB ASN A 8 8.909 56.761 97.845 1.00 0.00 C ATOM 109 CG ASN A 8 7.469 56.956 98.317 1.00 0.00 C ATOM 110 OD1 ASN A 8 6.559 57.022 97.515 1.00 0.00 O ATOM 111 ND2 ASN A 8 7.219 57.055 99.594 1.00 0.00 N ATOM 0 H ASN A 8 8.344 58.442 95.589 1.00 0.00 H new ATOM 0 HA ASN A 8 9.722 58.734 98.229 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.942 56.035 97.032 1.00 0.00 H new ATOM 0 HB3 ASN A 8 9.518 56.361 98.655 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.261 57.188 99.917 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.982 57.000 100.269 1.00 0.00 H new ATOM 118 N ILE A 9 11.488 58.895 96.261 1.00 0.00 N ATOM 119 CA ILE A 9 12.753 58.708 95.490 1.00 0.00 C ATOM 120 C ILE A 9 13.823 59.668 96.016 1.00 0.00 C ATOM 121 O ILE A 9 13.524 60.746 96.492 1.00 0.00 O ATOM 122 CB ILE A 9 12.497 58.987 94.010 1.00 0.00 C ATOM 123 CG1 ILE A 9 11.686 60.273 93.872 1.00 0.00 C ATOM 124 CG2 ILE A 9 11.712 57.825 93.401 1.00 0.00 C ATOM 125 CD1 ILE A 9 12.386 61.209 92.886 1.00 0.00 C ATOM 0 H ILE A 9 11.269 59.860 96.510 1.00 0.00 H new ATOM 0 HA ILE A 9 13.100 57.682 95.609 1.00 0.00 H new ATOM 0 HB ILE A 9 13.448 59.096 93.489 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.679 60.046 93.523 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.585 60.759 94.843 1.00 0.00 H new ATOM 0 HG21 ILE A 9 11.529 58.023 92.345 1.00 0.00 H new ATOM 0 HG22 ILE A 9 12.287 56.905 93.503 1.00 0.00 H new ATOM 0 HG23 ILE A 9 10.760 57.717 93.920 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.809 62.128 92.785 1.00 0.00 H new ATOM 0 HD12 ILE A 9 13.384 61.445 93.255 1.00 0.00 H new ATOM 0 HD13 ILE A 9 12.464 60.721 91.914 1.00 0.00 H new ATOM 137 N ASP A 10 15.069 59.283 95.939 1.00 0.00 N ATOM 138 CA ASP A 10 16.160 60.172 96.440 1.00 0.00 C ATOM 139 C ASP A 10 16.968 60.726 95.257 1.00 0.00 C ATOM 140 O ASP A 10 17.456 59.969 94.442 1.00 0.00 O ATOM 141 CB ASP A 10 17.100 59.365 97.339 1.00 0.00 C ATOM 142 CG ASP A 10 16.587 59.397 98.779 1.00 0.00 C ATOM 143 OD1 ASP A 10 15.746 60.233 99.069 1.00 0.00 O ATOM 144 OD2 ASP A 10 17.042 58.586 99.568 1.00 0.00 O ATOM 0 H ASP A 10 15.379 58.392 95.551 1.00 0.00 H new ATOM 0 HA ASP A 10 15.717 60.995 97.000 1.00 0.00 H new ATOM 0 HB2 ASP A 10 17.161 58.335 96.987 1.00 0.00 H new ATOM 0 HB3 ASP A 10 18.108 59.778 97.292 1.00 0.00 H new ATOM 149 N PRO A 11 17.098 62.031 95.202 1.00 0.00 N ATOM 150 CA PRO A 11 17.857 62.705 94.131 1.00 0.00 C ATOM 151 C PRO A 11 19.363 62.604 94.391 1.00 0.00 C ATOM 152 O PRO A 11 20.173 62.959 93.556 1.00 0.00 O ATOM 153 CB PRO A 11 17.400 64.160 94.227 1.00 0.00 C ATOM 154 CG PRO A 11 16.862 64.355 95.664 1.00 0.00 C ATOM 155 CD PRO A 11 16.501 62.956 96.190 1.00 0.00 C ATOM 0 HA PRO A 11 17.683 62.265 93.149 1.00 0.00 H new ATOM 0 HB2 PRO A 11 18.227 64.841 94.026 1.00 0.00 H new ATOM 0 HB3 PRO A 11 16.626 64.373 93.490 1.00 0.00 H new ATOM 0 HG2 PRO A 11 17.613 64.826 96.299 1.00 0.00 H new ATOM 0 HG3 PRO A 11 15.989 65.007 95.666 1.00 0.00 H new ATOM 0 HD2 PRO A 11 16.907 62.789 97.188 1.00 0.00 H new ATOM 0 HD3 PRO A 11 15.421 62.823 96.259 1.00 0.00 H new ATOM 163 N ASN A 12 19.742 62.137 95.545 1.00 0.00 N ATOM 164 CA ASN A 12 21.196 62.028 95.866 1.00 0.00 C ATOM 165 C ASN A 12 21.784 60.784 95.194 1.00 0.00 C ATOM 166 O ASN A 12 22.500 60.878 94.216 1.00 0.00 O ATOM 167 CB ASN A 12 21.375 61.921 97.384 1.00 0.00 C ATOM 168 CG ASN A 12 22.859 62.057 97.736 1.00 0.00 C ATOM 169 OD1 ASN A 12 23.374 63.153 97.826 1.00 0.00 O ATOM 170 ND2 ASN A 12 23.574 60.983 97.944 1.00 0.00 N ATOM 0 H ASN A 12 19.110 61.825 96.282 1.00 0.00 H new ATOM 0 HA ASN A 12 21.714 62.914 95.497 1.00 0.00 H new ATOM 0 HB2 ASN A 12 20.799 62.700 97.884 1.00 0.00 H new ATOM 0 HB3 ASN A 12 20.993 60.964 97.739 1.00 0.00 H new ATOM 0 HD21 ASN A 12 24.562 61.066 98.181 1.00 0.00 H new ATOM 0 HD22 ASN A 12 23.144 60.061 97.869 1.00 0.00 H new ATOM 177 N ALA A 13 21.492 59.619 95.706 1.00 0.00 N ATOM 178 CA ALA A 13 22.042 58.380 95.088 1.00 0.00 C ATOM 179 C ALA A 13 21.484 58.223 93.672 1.00 0.00 C ATOM 180 O ALA A 13 20.584 58.934 93.267 1.00 0.00 O ATOM 181 CB ALA A 13 21.642 57.168 95.931 1.00 0.00 C ATOM 0 H ALA A 13 20.899 59.472 96.523 1.00 0.00 H new ATOM 0 HA ALA A 13 23.129 58.449 95.044 1.00 0.00 H new ATOM 0 HB1 ALA A 13 22.044 56.262 95.479 1.00 0.00 H new ATOM 0 HB2 ALA A 13 22.041 57.278 96.939 1.00 0.00 H new ATOM 0 HB3 ALA A 13 20.555 57.099 95.976 1.00 0.00 H new ATOM 187 N VAL A 14 22.010 57.301 92.915 1.00 0.00 N ATOM 188 CA VAL A 14 21.511 57.101 91.526 1.00 0.00 C ATOM 189 C VAL A 14 20.685 55.814 91.460 1.00 0.00 C ATOM 190 O VAL A 14 20.831 54.929 92.279 1.00 0.00 O ATOM 191 CB VAL A 14 22.700 56.999 90.569 1.00 0.00 C ATOM 192 CG1 VAL A 14 22.195 56.960 89.126 1.00 0.00 C ATOM 193 CG2 VAL A 14 23.607 58.217 90.756 1.00 0.00 C ATOM 0 H VAL A 14 22.765 56.676 93.199 1.00 0.00 H new ATOM 0 HA VAL A 14 20.885 57.946 91.238 1.00 0.00 H new ATOM 0 HB VAL A 14 23.260 56.088 90.782 1.00 0.00 H new ATOM 0 HG11 VAL A 14 23.043 56.887 88.445 1.00 0.00 H new ATOM 0 HG12 VAL A 14 21.546 56.095 88.991 1.00 0.00 H new ATOM 0 HG13 VAL A 14 21.635 57.870 88.912 1.00 0.00 H new ATOM 0 HG21 VAL A 14 24.455 58.147 90.075 1.00 0.00 H new ATOM 0 HG22 VAL A 14 23.044 59.126 90.542 1.00 0.00 H new ATOM 0 HG23 VAL A 14 23.968 58.247 91.784 1.00 0.00 H new ATOM 203 N GLY A 15 19.816 55.703 90.491 1.00 0.00 N ATOM 204 CA GLY A 15 18.980 54.474 90.376 1.00 0.00 C ATOM 205 C GLY A 15 17.544 54.792 90.805 1.00 0.00 C ATOM 206 O GLY A 15 16.596 54.219 90.307 1.00 0.00 O ATOM 0 H GLY A 15 19.649 56.410 89.775 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.992 54.108 89.349 1.00 0.00 H new ATOM 0 HA3 GLY A 15 19.391 53.682 91.002 1.00 0.00 H new ATOM 210 N ASN A 16 17.375 55.702 91.730 1.00 0.00 N ATOM 211 CA ASN A 16 16.001 56.054 92.192 1.00 0.00 C ATOM 212 C ASN A 16 15.068 56.202 90.987 1.00 0.00 C ATOM 213 O ASN A 16 13.869 56.047 91.102 1.00 0.00 O ATOM 214 CB ASN A 16 16.046 57.373 92.967 1.00 0.00 C ATOM 215 CG ASN A 16 17.144 57.305 94.028 1.00 0.00 C ATOM 216 OD1 ASN A 16 16.890 56.937 95.158 1.00 0.00 O ATOM 217 ND2 ASN A 16 18.365 57.643 93.712 1.00 0.00 N ATOM 0 H ASN A 16 18.130 56.216 92.185 1.00 0.00 H new ATOM 0 HA ASN A 16 15.627 55.261 92.840 1.00 0.00 H new ATOM 0 HB2 ASN A 16 16.236 58.201 92.285 1.00 0.00 H new ATOM 0 HB3 ASN A 16 15.082 57.563 93.438 1.00 0.00 H new ATOM 0 HD21 ASN A 16 19.104 57.598 94.413 1.00 0.00 H new ATOM 0 HD22 ASN A 16 18.579 57.952 92.764 1.00 0.00 H new ATOM 224 N CYS A 17 15.602 56.504 89.834 1.00 0.00 N ATOM 225 CA CYS A 17 14.735 56.660 88.632 1.00 0.00 C ATOM 226 C CYS A 17 15.279 55.780 87.496 1.00 0.00 C ATOM 227 O CYS A 17 16.424 55.374 87.517 1.00 0.00 O ATOM 228 CB CYS A 17 14.748 58.123 88.182 1.00 0.00 C ATOM 229 SG CYS A 17 14.741 59.204 89.634 1.00 0.00 S ATOM 0 H CYS A 17 16.599 56.649 89.673 1.00 0.00 H new ATOM 0 HA CYS A 17 13.716 56.360 88.877 1.00 0.00 H new ATOM 0 HB2 CYS A 17 15.631 58.319 87.574 1.00 0.00 H new ATOM 0 HB3 CYS A 17 13.879 58.330 87.558 1.00 0.00 H new ATOM 0 HG CYS A 17 14.754 60.446 89.250 1.00 0.00 H new ATOM 234 N ASN A 18 14.483 55.490 86.495 1.00 0.00 N ATOM 235 CA ASN A 18 14.995 54.651 85.369 1.00 0.00 C ATOM 236 C ASN A 18 15.462 55.586 84.249 1.00 0.00 C ATOM 237 O ASN A 18 14.757 56.493 83.857 1.00 0.00 O ATOM 238 CB ASN A 18 13.892 53.720 84.829 1.00 0.00 C ATOM 239 CG ASN A 18 12.754 53.574 85.838 1.00 0.00 C ATOM 240 OD1 ASN A 18 11.598 53.517 85.467 1.00 0.00 O ATOM 241 ND2 ASN A 18 13.033 53.516 87.099 1.00 0.00 N ATOM 0 H ASN A 18 13.513 55.794 86.410 1.00 0.00 H new ATOM 0 HA ASN A 18 15.817 54.032 85.727 1.00 0.00 H new ATOM 0 HB2 ASN A 18 13.503 54.118 83.892 1.00 0.00 H new ATOM 0 HB3 ASN A 18 14.315 52.740 84.608 1.00 0.00 H new ATOM 0 HD21 ASN A 18 12.283 53.422 87.784 1.00 0.00 H new ATOM 0 HD22 ASN A 18 14.003 53.564 87.409 1.00 0.00 H new ATOM 248 N ARG A 19 16.650 55.393 83.744 1.00 0.00 N ATOM 249 CA ARG A 19 17.156 56.292 82.667 1.00 0.00 C ATOM 250 C ARG A 19 16.277 56.184 81.416 1.00 0.00 C ATOM 251 O ARG A 19 16.094 57.146 80.697 1.00 0.00 O ATOM 252 CB ARG A 19 18.589 55.899 82.309 1.00 0.00 C ATOM 253 CG ARG A 19 19.494 56.094 83.527 1.00 0.00 C ATOM 254 CD ARG A 19 20.916 56.406 83.058 1.00 0.00 C ATOM 255 NE ARG A 19 21.662 55.132 82.853 1.00 0.00 N ATOM 256 CZ ARG A 19 22.832 55.147 82.274 1.00 0.00 C ATOM 257 NH1 ARG A 19 23.879 55.569 82.931 1.00 0.00 N ATOM 258 NH2 ARG A 19 22.957 54.737 81.041 1.00 0.00 N ATOM 0 H ARG A 19 17.291 54.653 84.030 1.00 0.00 H new ATOM 0 HA ARG A 19 17.129 57.320 83.030 1.00 0.00 H new ATOM 0 HB2 ARG A 19 18.621 54.860 81.982 1.00 0.00 H new ATOM 0 HB3 ARG A 19 18.946 56.506 81.477 1.00 0.00 H new ATOM 0 HG2 ARG A 19 19.117 56.907 84.147 1.00 0.00 H new ATOM 0 HG3 ARG A 19 19.491 55.195 84.143 1.00 0.00 H new ATOM 0 HD2 ARG A 19 20.887 56.977 82.130 1.00 0.00 H new ATOM 0 HD3 ARG A 19 21.427 57.024 83.796 1.00 0.00 H new ATOM 0 HE ARG A 19 21.258 54.249 83.165 1.00 0.00 H new ATOM 0 HH11 ARG A 19 23.782 55.886 83.896 1.00 0.00 H new ATOM 0 HH12 ARG A 19 24.794 55.581 82.480 1.00 0.00 H new ATOM 0 HH21 ARG A 19 22.140 54.404 80.529 1.00 0.00 H new ATOM 0 HH22 ARG A 19 23.872 54.749 80.590 1.00 0.00 H new ATOM 272 N LEU A 20 15.750 55.023 81.129 1.00 0.00 N ATOM 273 CA LEU A 20 14.914 54.877 79.898 1.00 0.00 C ATOM 274 C LEU A 20 13.411 54.886 80.229 1.00 0.00 C ATOM 275 O LEU A 20 12.616 55.421 79.482 1.00 0.00 O ATOM 276 CB LEU A 20 15.273 53.565 79.192 1.00 0.00 C ATOM 277 CG LEU A 20 15.349 52.429 80.213 1.00 0.00 C ATOM 278 CD1 LEU A 20 14.713 51.172 79.620 1.00 0.00 C ATOM 279 CD2 LEU A 20 16.815 52.145 80.553 1.00 0.00 C ATOM 0 H LEU A 20 15.860 54.176 81.687 1.00 0.00 H new ATOM 0 HA LEU A 20 15.121 55.726 79.246 1.00 0.00 H new ATOM 0 HB2 LEU A 20 14.526 53.334 78.433 1.00 0.00 H new ATOM 0 HB3 LEU A 20 16.229 53.668 78.678 1.00 0.00 H new ATOM 0 HG LEU A 20 14.815 52.717 81.119 1.00 0.00 H new ATOM 0 HD11 LEU A 20 14.766 50.360 80.346 1.00 0.00 H new ATOM 0 HD12 LEU A 20 13.670 51.373 79.375 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.249 50.885 78.715 1.00 0.00 H new ATOM 0 HD21 LEU A 20 16.869 51.335 81.281 1.00 0.00 H new ATOM 0 HD22 LEU A 20 17.349 51.856 79.648 1.00 0.00 H new ATOM 0 HD23 LEU A 20 17.271 53.041 80.973 1.00 0.00 H new ATOM 291 N THR A 21 13.004 54.294 81.321 1.00 0.00 N ATOM 292 CA THR A 21 11.548 54.273 81.654 1.00 0.00 C ATOM 293 C THR A 21 11.159 55.552 82.406 1.00 0.00 C ATOM 294 O THR A 21 9.992 55.847 82.571 1.00 0.00 O ATOM 295 CB THR A 21 11.247 53.056 82.535 1.00 0.00 C ATOM 296 OG1 THR A 21 12.462 52.537 83.056 1.00 0.00 O ATOM 297 CG2 THR A 21 10.547 51.983 81.701 1.00 0.00 C ATOM 0 H THR A 21 13.612 53.827 81.993 1.00 0.00 H new ATOM 0 HA THR A 21 10.973 54.214 80.730 1.00 0.00 H new ATOM 0 HB THR A 21 10.598 53.354 83.358 1.00 0.00 H new ATOM 0 HG1 THR A 21 12.270 51.760 83.621 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.333 51.117 82.328 1.00 0.00 H new ATOM 0 HG22 THR A 21 9.614 52.383 81.303 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.194 51.683 80.877 1.00 0.00 H new ATOM 305 N GLY A 22 12.117 56.316 82.873 1.00 0.00 N ATOM 306 CA GLY A 22 11.769 57.563 83.615 1.00 0.00 C ATOM 307 C GLY A 22 10.751 57.231 84.708 1.00 0.00 C ATOM 308 O GLY A 22 9.763 57.917 84.880 1.00 0.00 O ATOM 0 H GLY A 22 13.115 56.131 82.773 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.665 58.000 84.056 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.357 58.305 82.931 1.00 0.00 H new ATOM 312 N GLU A 23 10.981 56.178 85.444 1.00 0.00 N ATOM 313 CA GLU A 23 10.027 55.796 86.520 1.00 0.00 C ATOM 314 C GLU A 23 10.818 55.569 87.821 1.00 0.00 C ATOM 315 O GLU A 23 12.030 55.554 87.817 1.00 0.00 O ATOM 316 CB GLU A 23 9.259 54.532 86.055 1.00 0.00 C ATOM 317 CG GLU A 23 9.497 53.330 86.981 1.00 0.00 C ATOM 318 CD GLU A 23 8.498 53.370 88.137 1.00 0.00 C ATOM 319 OE1 GLU A 23 7.346 53.684 87.888 1.00 0.00 O ATOM 320 OE2 GLU A 23 8.903 53.087 89.251 1.00 0.00 O ATOM 0 H GLU A 23 11.791 55.565 85.345 1.00 0.00 H new ATOM 0 HA GLU A 23 9.295 56.579 86.717 1.00 0.00 H new ATOM 0 HB2 GLU A 23 8.192 54.752 86.016 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.568 54.274 85.042 1.00 0.00 H new ATOM 0 HG2 GLU A 23 9.386 52.400 86.423 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.516 53.351 87.367 1.00 0.00 H new ATOM 327 N CYS A 24 10.154 55.414 88.934 1.00 0.00 N ATOM 328 CA CYS A 24 10.894 55.205 90.213 1.00 0.00 C ATOM 329 C CYS A 24 11.548 53.816 90.203 1.00 0.00 C ATOM 330 O CYS A 24 10.895 52.812 90.406 1.00 0.00 O ATOM 331 CB CYS A 24 9.913 55.296 91.385 1.00 0.00 C ATOM 332 SG CYS A 24 9.434 57.025 91.672 1.00 0.00 S ATOM 0 H CYS A 24 9.137 55.423 89.014 1.00 0.00 H new ATOM 0 HA CYS A 24 11.664 55.969 90.319 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.028 54.696 91.175 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.371 54.884 92.284 1.00 0.00 H new ATOM 337 N LEU A 25 12.832 53.745 89.962 1.00 0.00 N ATOM 338 CA LEU A 25 13.506 52.414 89.933 1.00 0.00 C ATOM 339 C LEU A 25 13.773 51.926 91.364 1.00 0.00 C ATOM 340 O LEU A 25 14.145 50.789 91.570 1.00 0.00 O ATOM 341 CB LEU A 25 14.859 52.517 89.197 1.00 0.00 C ATOM 342 CG LEU A 25 14.988 51.469 88.073 1.00 0.00 C ATOM 343 CD1 LEU A 25 16.455 51.075 87.915 1.00 0.00 C ATOM 344 CD2 LEU A 25 14.167 50.217 88.380 1.00 0.00 C ATOM 0 H LEU A 25 13.439 54.546 89.785 1.00 0.00 H new ATOM 0 HA LEU A 25 12.852 51.714 89.414 1.00 0.00 H new ATOM 0 HB2 LEU A 25 14.967 53.516 88.775 1.00 0.00 H new ATOM 0 HB3 LEU A 25 15.671 52.384 89.912 1.00 0.00 H new ATOM 0 HG LEU A 25 14.609 51.912 87.152 1.00 0.00 H new ATOM 0 HD11 LEU A 25 16.549 50.334 87.121 1.00 0.00 H new ATOM 0 HD12 LEU A 25 17.043 51.957 87.660 1.00 0.00 H new ATOM 0 HD13 LEU A 25 16.821 50.653 88.851 1.00 0.00 H new ATOM 0 HD21 LEU A 25 14.280 49.499 87.568 1.00 0.00 H new ATOM 0 HD22 LEU A 25 14.518 49.771 89.310 1.00 0.00 H new ATOM 0 HD23 LEU A 25 13.116 50.487 88.481 1.00 0.00 H new ATOM 356 N LYS A 26 13.613 52.767 92.354 1.00 0.00 N ATOM 357 CA LYS A 26 13.897 52.308 93.748 1.00 0.00 C ATOM 358 C LYS A 26 13.206 53.219 94.790 1.00 0.00 C ATOM 359 O LYS A 26 13.751 54.238 95.167 1.00 0.00 O ATOM 360 CB LYS A 26 15.408 52.365 93.980 1.00 0.00 C ATOM 361 CG LYS A 26 15.873 51.058 94.596 1.00 0.00 C ATOM 362 CD LYS A 26 17.396 51.065 94.730 1.00 0.00 C ATOM 363 CE LYS A 26 17.836 49.906 95.627 1.00 0.00 C ATOM 364 NZ LYS A 26 19.123 49.349 95.125 1.00 0.00 N ATOM 0 H LYS A 26 13.304 53.735 92.262 1.00 0.00 H new ATOM 0 HA LYS A 26 13.515 51.294 93.865 1.00 0.00 H new ATOM 0 HB2 LYS A 26 15.926 52.540 93.037 1.00 0.00 H new ATOM 0 HB3 LYS A 26 15.655 53.198 94.638 1.00 0.00 H new ATOM 0 HG2 LYS A 26 15.413 50.922 95.575 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.557 50.219 93.976 1.00 0.00 H new ATOM 0 HD2 LYS A 26 17.858 50.974 93.747 1.00 0.00 H new ATOM 0 HD3 LYS A 26 17.730 52.013 95.153 1.00 0.00 H new ATOM 0 HE2 LYS A 26 17.953 50.252 96.654 1.00 0.00 H new ATOM 0 HE3 LYS A 26 17.071 49.130 95.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 19.422 48.561 95.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 18.996 49.005 94.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 19.851 50.092 95.137 1.00 0.00 H new ATOM 378 N CYS A 27 12.031 52.871 95.280 1.00 0.00 N ATOM 379 CA CYS A 27 11.372 53.737 96.306 1.00 0.00 C ATOM 380 C CYS A 27 12.348 53.950 97.474 1.00 0.00 C ATOM 381 O CYS A 27 13.224 53.141 97.708 1.00 0.00 O ATOM 382 CB CYS A 27 10.101 53.039 96.807 1.00 0.00 C ATOM 383 SG CYS A 27 8.937 52.830 95.434 1.00 0.00 S ATOM 0 H CYS A 27 11.511 52.035 95.014 1.00 0.00 H new ATOM 0 HA CYS A 27 11.106 54.702 95.874 1.00 0.00 H new ATOM 0 HB2 CYS A 27 10.352 52.068 97.234 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.640 53.627 97.601 1.00 0.00 H new ATOM 388 N ILE A 28 12.228 55.036 98.199 1.00 0.00 N ATOM 389 CA ILE A 28 13.184 55.280 99.330 1.00 0.00 C ATOM 390 C ILE A 28 12.576 54.974 100.698 1.00 0.00 C ATOM 391 O ILE A 28 13.105 54.182 101.453 1.00 0.00 O ATOM 392 CB ILE A 28 13.662 56.733 99.334 1.00 0.00 C ATOM 393 CG1 ILE A 28 12.751 57.620 98.486 1.00 0.00 C ATOM 394 CG2 ILE A 28 15.082 56.800 98.783 1.00 0.00 C ATOM 395 CD1 ILE A 28 12.954 59.083 98.886 1.00 0.00 C ATOM 0 H ILE A 28 11.520 55.757 98.061 1.00 0.00 H new ATOM 0 HA ILE A 28 14.020 54.601 99.163 1.00 0.00 H new ATOM 0 HB ILE A 28 13.637 57.097 100.361 1.00 0.00 H new ATOM 0 HG12 ILE A 28 12.976 57.486 97.428 1.00 0.00 H new ATOM 0 HG13 ILE A 28 11.709 57.333 98.629 1.00 0.00 H new ATOM 0 HG21 ILE A 28 15.425 57.835 98.785 1.00 0.00 H new ATOM 0 HG22 ILE A 28 15.743 56.198 99.406 1.00 0.00 H new ATOM 0 HG23 ILE A 28 15.095 56.415 97.763 1.00 0.00 H new ATOM 0 HD11 ILE A 28 12.306 59.718 98.283 1.00 0.00 H new ATOM 0 HD12 ILE A 28 12.707 59.210 99.940 1.00 0.00 H new ATOM 0 HD13 ILE A 28 13.994 59.365 98.720 1.00 0.00 H new ATOM 407 N TYR A 29 11.520 55.642 101.047 1.00 0.00 N ATOM 408 CA TYR A 29 10.900 55.444 102.397 1.00 0.00 C ATOM 409 C TYR A 29 10.115 54.121 102.488 1.00 0.00 C ATOM 410 O TYR A 29 9.064 54.065 103.097 1.00 0.00 O ATOM 411 CB TYR A 29 9.946 56.605 102.691 1.00 0.00 C ATOM 412 CG TYR A 29 10.680 57.920 102.562 1.00 0.00 C ATOM 413 CD1 TYR A 29 12.044 57.995 102.869 1.00 0.00 C ATOM 414 CD2 TYR A 29 9.994 59.066 102.136 1.00 0.00 C ATOM 415 CE1 TYR A 29 12.722 59.214 102.750 1.00 0.00 C ATOM 416 CE2 TYR A 29 10.673 60.284 102.017 1.00 0.00 C ATOM 417 CZ TYR A 29 12.037 60.358 102.322 1.00 0.00 C ATOM 418 OH TYR A 29 12.706 61.559 102.203 1.00 0.00 O ATOM 0 H TYR A 29 11.048 56.326 100.455 1.00 0.00 H new ATOM 0 HA TYR A 29 11.708 55.408 103.128 1.00 0.00 H new ATOM 0 HB2 TYR A 29 9.104 56.579 101.999 1.00 0.00 H new ATOM 0 HB3 TYR A 29 9.536 56.505 103.696 1.00 0.00 H new ATOM 0 HD1 TYR A 29 12.573 57.113 103.198 1.00 0.00 H new ATOM 0 HD2 TYR A 29 8.942 59.009 101.900 1.00 0.00 H new ATOM 0 HE1 TYR A 29 13.774 59.272 102.988 1.00 0.00 H new ATOM 0 HE2 TYR A 29 10.144 61.167 101.690 1.00 0.00 H new ATOM 0 HH TYR A 29 12.084 62.251 101.894 1.00 0.00 H new ATOM 428 N ASN A 30 10.612 53.052 101.924 1.00 0.00 N ATOM 429 CA ASN A 30 9.892 51.750 102.023 1.00 0.00 C ATOM 430 C ASN A 30 8.485 51.869 101.440 1.00 0.00 C ATOM 431 O ASN A 30 7.499 51.788 102.148 1.00 0.00 O ATOM 432 CB ASN A 30 9.797 51.333 103.491 1.00 0.00 C ATOM 433 CG ASN A 30 11.069 50.584 103.892 1.00 0.00 C ATOM 434 OD1 ASN A 30 11.959 50.397 103.087 1.00 0.00 O ATOM 435 ND2 ASN A 30 11.193 50.143 105.114 1.00 0.00 N ATOM 0 H ASN A 30 11.486 53.025 101.399 1.00 0.00 H new ATOM 0 HA ASN A 30 10.445 51.000 101.457 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.666 52.212 104.122 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.925 50.698 103.644 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.037 49.642 105.392 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.446 50.299 105.791 1.00 0.00 H new ATOM 442 N THR A 31 8.381 52.039 100.156 1.00 0.00 N ATOM 443 CA THR A 31 7.039 52.137 99.525 1.00 0.00 C ATOM 444 C THR A 31 7.021 51.244 98.288 1.00 0.00 C ATOM 445 O THR A 31 8.025 51.061 97.631 1.00 0.00 O ATOM 446 CB THR A 31 6.757 53.585 99.125 1.00 0.00 C ATOM 447 OG1 THR A 31 7.623 53.956 98.063 1.00 0.00 O ATOM 448 CG2 THR A 31 6.989 54.501 100.327 1.00 0.00 C ATOM 0 H THR A 31 9.169 52.115 99.513 1.00 0.00 H new ATOM 0 HA THR A 31 6.271 51.815 100.229 1.00 0.00 H new ATOM 0 HB THR A 31 5.722 53.680 98.797 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.681 53.222 97.416 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.788 55.534 100.042 1.00 0.00 H new ATOM 0 HG22 THR A 31 6.321 54.212 101.139 1.00 0.00 H new ATOM 0 HG23 THR A 31 8.023 54.411 100.659 1.00 0.00 H new ATOM 456 N ALA A 32 5.897 50.672 97.970 1.00 0.00 N ATOM 457 CA ALA A 32 5.847 49.777 96.776 1.00 0.00 C ATOM 458 C ALA A 32 5.029 50.427 95.657 1.00 0.00 C ATOM 459 O ALA A 32 4.847 51.624 95.621 1.00 0.00 O ATOM 460 CB ALA A 32 5.211 48.443 97.167 1.00 0.00 C ATOM 0 H ALA A 32 5.018 50.781 98.476 1.00 0.00 H new ATOM 0 HA ALA A 32 6.862 49.609 96.417 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.174 47.789 96.296 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.806 47.972 97.950 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.199 48.616 97.534 1.00 0.00 H new ATOM 466 N GLY A 33 4.540 49.642 94.737 1.00 0.00 N ATOM 467 CA GLY A 33 3.739 50.213 93.617 1.00 0.00 C ATOM 468 C GLY A 33 4.673 50.660 92.492 1.00 0.00 C ATOM 469 O GLY A 33 5.787 51.087 92.724 1.00 0.00 O ATOM 0 H GLY A 33 4.660 48.629 94.712 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.035 49.469 93.244 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.151 51.059 93.972 1.00 0.00 H new ATOM 473 N PHE A 34 4.223 50.560 91.275 1.00 0.00 N ATOM 474 CA PHE A 34 5.078 50.971 90.125 1.00 0.00 C ATOM 475 C PHE A 34 5.637 52.380 90.371 1.00 0.00 C ATOM 476 O PHE A 34 6.716 52.709 89.923 1.00 0.00 O ATOM 477 CB PHE A 34 4.235 50.963 88.839 1.00 0.00 C ATOM 478 CG PHE A 34 5.130 51.102 87.623 1.00 0.00 C ATOM 479 CD1 PHE A 34 6.337 50.398 87.555 1.00 0.00 C ATOM 480 CD2 PHE A 34 4.747 51.935 86.558 1.00 0.00 C ATOM 481 CE1 PHE A 34 7.161 50.523 86.430 1.00 0.00 C ATOM 482 CE2 PHE A 34 5.574 52.059 85.435 1.00 0.00 C ATOM 483 CZ PHE A 34 6.780 51.353 85.371 1.00 0.00 C ATOM 0 H PHE A 34 3.298 50.211 91.024 1.00 0.00 H new ATOM 0 HA PHE A 34 5.909 50.273 90.021 1.00 0.00 H new ATOM 0 HB2 PHE A 34 3.665 50.036 88.775 1.00 0.00 H new ATOM 0 HB3 PHE A 34 3.514 51.780 88.864 1.00 0.00 H new ATOM 0 HD1 PHE A 34 6.634 49.757 88.372 1.00 0.00 H new ATOM 0 HD2 PHE A 34 3.815 52.479 86.606 1.00 0.00 H new ATOM 0 HE1 PHE A 34 8.092 49.978 86.380 1.00 0.00 H new ATOM 0 HE2 PHE A 34 5.280 52.700 84.617 1.00 0.00 H new ATOM 0 HZ PHE A 34 7.417 51.449 84.504 1.00 0.00 H new ATOM 493 N TYR A 35 4.920 53.216 91.080 1.00 0.00 N ATOM 494 CA TYR A 35 5.427 54.593 91.344 1.00 0.00 C ATOM 495 C TYR A 35 5.463 54.840 92.854 1.00 0.00 C ATOM 496 O TYR A 35 5.064 55.885 93.327 1.00 0.00 O ATOM 497 CB TYR A 35 4.493 55.614 90.690 1.00 0.00 C ATOM 498 CG TYR A 35 4.882 55.799 89.243 1.00 0.00 C ATOM 499 CD1 TYR A 35 6.168 56.244 88.917 1.00 0.00 C ATOM 500 CD2 TYR A 35 3.958 55.524 88.228 1.00 0.00 C ATOM 501 CE1 TYR A 35 6.531 56.417 87.576 1.00 0.00 C ATOM 502 CE2 TYR A 35 4.321 55.696 86.886 1.00 0.00 C ATOM 503 CZ TYR A 35 5.607 56.143 86.560 1.00 0.00 C ATOM 504 OH TYR A 35 5.965 56.311 85.238 1.00 0.00 O ATOM 0 H TYR A 35 4.008 53.003 91.485 1.00 0.00 H new ATOM 0 HA TYR A 35 6.430 54.696 90.930 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.460 55.274 90.759 1.00 0.00 H new ATOM 0 HB3 TYR A 35 4.551 56.566 91.218 1.00 0.00 H new ATOM 0 HD1 TYR A 35 6.881 56.454 89.700 1.00 0.00 H new ATOM 0 HD2 TYR A 35 2.966 55.179 88.479 1.00 0.00 H new ATOM 0 HE1 TYR A 35 7.523 56.762 87.325 1.00 0.00 H new ATOM 0 HE2 TYR A 35 3.609 55.484 86.103 1.00 0.00 H new ATOM 0 HH TYR A 35 5.208 56.076 84.662 1.00 0.00 H new ATOM 514 N CYS A 36 5.925 53.885 93.622 1.00 0.00 N ATOM 515 CA CYS A 36 5.962 54.086 95.099 1.00 0.00 C ATOM 516 C CYS A 36 4.574 54.531 95.567 1.00 0.00 C ATOM 517 O CYS A 36 4.428 55.495 96.291 1.00 0.00 O ATOM 518 CB CYS A 36 6.997 55.163 95.448 1.00 0.00 C ATOM 519 SG CYS A 36 8.610 54.705 94.760 1.00 0.00 S ATOM 0 H CYS A 36 6.274 52.985 93.293 1.00 0.00 H new ATOM 0 HA CYS A 36 6.240 53.156 95.595 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.681 56.127 95.050 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.070 55.274 96.530 1.00 0.00 H new ATOM 524 N ASP A 37 3.548 53.841 95.139 1.00 0.00 N ATOM 525 CA ASP A 37 2.160 54.226 95.535 1.00 0.00 C ATOM 526 C ASP A 37 1.667 53.344 96.687 1.00 0.00 C ATOM 527 O ASP A 37 0.534 53.448 97.112 1.00 0.00 O ATOM 528 CB ASP A 37 1.229 54.048 94.335 1.00 0.00 C ATOM 529 CG ASP A 37 1.109 55.373 93.580 1.00 0.00 C ATOM 530 OD1 ASP A 37 2.036 55.708 92.861 1.00 0.00 O ATOM 531 OD2 ASP A 37 0.093 56.028 93.733 1.00 0.00 O ATOM 0 H ASP A 37 3.612 53.025 94.530 1.00 0.00 H new ATOM 0 HA ASP A 37 2.162 55.266 95.861 1.00 0.00 H new ATOM 0 HB2 ASP A 37 1.616 53.274 93.673 1.00 0.00 H new ATOM 0 HB3 ASP A 37 0.246 53.718 94.670 1.00 0.00 H new ATOM 536 N ARG A 38 2.496 52.473 97.194 1.00 0.00 N ATOM 537 CA ARG A 38 2.055 51.595 98.307 1.00 0.00 C ATOM 538 C ARG A 38 3.094 51.622 99.425 1.00 0.00 C ATOM 539 O ARG A 38 4.039 52.387 99.401 1.00 0.00 O ATOM 540 CB ARG A 38 1.893 50.162 97.796 1.00 0.00 C ATOM 541 CG ARG A 38 0.504 49.640 98.169 1.00 0.00 C ATOM 542 CD ARG A 38 0.271 48.287 97.497 1.00 0.00 C ATOM 543 NE ARG A 38 0.000 47.254 98.537 1.00 0.00 N ATOM 544 CZ ARG A 38 -0.396 46.062 98.184 1.00 0.00 C ATOM 545 NH1 ARG A 38 -1.544 45.908 97.582 1.00 0.00 N ATOM 546 NH2 ARG A 38 0.357 45.024 98.428 1.00 0.00 N ATOM 0 H ARG A 38 3.458 52.334 96.884 1.00 0.00 H new ATOM 0 HA ARG A 38 1.100 51.954 98.692 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.025 50.133 96.714 1.00 0.00 H new ATOM 0 HB3 ARG A 38 2.662 49.522 98.228 1.00 0.00 H new ATOM 0 HG2 ARG A 38 0.420 49.540 99.251 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.260 50.351 97.854 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.570 48.352 96.807 1.00 0.00 H new ATOM 0 HD3 ARG A 38 1.145 48.006 96.909 1.00 0.00 H new ATOM 0 HE ARG A 38 0.124 47.479 99.524 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -2.131 46.719 97.388 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.854 44.976 97.306 1.00 0.00 H new ATOM 0 HH21 ARG A 38 1.256 45.144 98.895 1.00 0.00 H new ATOM 0 HH22 ARG A 38 0.047 44.093 98.152 1.00 0.00 H new ATOM 560 N CYS A 39 2.921 50.782 100.399 1.00 0.00 N ATOM 561 CA CYS A 39 3.882 50.728 101.539 1.00 0.00 C ATOM 562 C CYS A 39 4.546 49.344 101.566 1.00 0.00 C ATOM 563 O CYS A 39 3.878 48.332 101.498 1.00 0.00 O ATOM 564 CB CYS A 39 3.107 50.956 102.850 1.00 0.00 C ATOM 565 SG CYS A 39 2.386 52.617 102.864 1.00 0.00 S ATOM 0 H CYS A 39 2.147 50.120 100.459 1.00 0.00 H new ATOM 0 HA CYS A 39 4.647 51.496 101.427 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.320 50.208 102.951 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.775 50.834 103.703 1.00 0.00 H new ATOM 570 N LYS A 40 5.852 49.281 101.654 1.00 0.00 N ATOM 571 CA LYS A 40 6.529 47.953 101.672 1.00 0.00 C ATOM 572 C LYS A 40 5.984 47.111 102.834 1.00 0.00 C ATOM 573 O LYS A 40 5.627 47.622 103.876 1.00 0.00 O ATOM 574 CB LYS A 40 8.037 48.172 101.853 1.00 0.00 C ATOM 575 CG LYS A 40 8.703 46.891 102.364 1.00 0.00 C ATOM 576 CD LYS A 40 10.185 47.160 102.636 1.00 0.00 C ATOM 577 CE LYS A 40 10.892 47.515 101.328 1.00 0.00 C ATOM 578 NZ LYS A 40 10.858 46.341 100.409 1.00 0.00 N ATOM 0 H LYS A 40 6.473 50.088 101.714 1.00 0.00 H new ATOM 0 HA LYS A 40 6.341 47.427 100.736 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.485 48.469 100.905 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.211 48.986 102.557 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.211 46.551 103.275 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.596 46.094 101.628 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.291 47.976 103.351 1.00 0.00 H new ATOM 0 HD3 LYS A 40 10.648 46.281 103.084 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.405 48.371 100.860 1.00 0.00 H new ATOM 0 HE3 LYS A 40 11.924 47.805 101.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 11.578 46.460 99.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.055 45.473 100.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 9.918 46.271 99.970 1.00 0.00 H new ATOM 592 N GLU A 41 5.914 45.818 102.648 1.00 0.00 N ATOM 593 CA GLU A 41 5.391 44.921 103.721 1.00 0.00 C ATOM 594 C GLU A 41 6.292 45.013 104.955 1.00 0.00 C ATOM 595 O GLU A 41 7.497 44.896 104.863 1.00 0.00 O ATOM 596 CB GLU A 41 5.383 43.477 103.213 1.00 0.00 C ATOM 597 CG GLU A 41 4.403 42.646 104.045 1.00 0.00 C ATOM 598 CD GLU A 41 5.074 42.220 105.352 1.00 0.00 C ATOM 599 OE1 GLU A 41 6.170 41.689 105.288 1.00 0.00 O ATOM 600 OE2 GLU A 41 4.478 42.429 106.396 1.00 0.00 O ATOM 0 H GLU A 41 6.199 45.342 101.792 1.00 0.00 H new ATOM 0 HA GLU A 41 4.379 45.227 103.986 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.096 43.452 102.162 1.00 0.00 H new ATOM 0 HB3 GLU A 41 6.384 43.052 103.280 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.506 43.228 104.257 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.087 41.767 103.483 1.00 0.00 H new ATOM 607 N GLY A 42 5.721 45.242 106.107 1.00 0.00 N ATOM 608 CA GLY A 42 6.545 45.364 107.337 1.00 0.00 C ATOM 609 C GLY A 42 6.240 46.725 107.922 1.00 0.00 C ATOM 610 O GLY A 42 6.148 46.904 109.121 1.00 0.00 O ATOM 0 H GLY A 42 4.716 45.350 106.246 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.303 44.573 108.047 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.606 45.270 107.105 1.00 0.00 H new ATOM 614 N PHE A 43 6.031 47.676 107.064 1.00 0.00 N ATOM 615 CA PHE A 43 5.672 49.024 107.531 1.00 0.00 C ATOM 616 C PHE A 43 4.390 49.452 106.840 1.00 0.00 C ATOM 617 O PHE A 43 4.232 49.338 105.641 1.00 0.00 O ATOM 618 CB PHE A 43 6.768 50.020 107.215 1.00 0.00 C ATOM 619 CG PHE A 43 8.108 49.407 107.532 1.00 0.00 C ATOM 620 CD1 PHE A 43 8.765 48.628 106.571 1.00 0.00 C ATOM 621 CD2 PHE A 43 8.692 49.607 108.788 1.00 0.00 C ATOM 622 CE1 PHE A 43 10.006 48.052 106.866 1.00 0.00 C ATOM 623 CE2 PHE A 43 9.935 49.032 109.082 1.00 0.00 C ATOM 624 CZ PHE A 43 10.590 48.254 108.121 1.00 0.00 C ATOM 0 H PHE A 43 6.095 47.571 106.052 1.00 0.00 H new ATOM 0 HA PHE A 43 5.536 48.998 108.612 1.00 0.00 H new ATOM 0 HB2 PHE A 43 6.725 50.303 106.163 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.626 50.931 107.797 1.00 0.00 H new ATOM 0 HD1 PHE A 43 8.314 48.472 105.602 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.184 50.205 109.531 1.00 0.00 H new ATOM 0 HE1 PHE A 43 10.513 47.452 106.125 1.00 0.00 H new ATOM 0 HE2 PHE A 43 10.388 49.189 110.050 1.00 0.00 H new ATOM 0 HZ PHE A 43 11.547 47.809 108.348 1.00 0.00 H new ATOM 634 N PHE A 44 3.484 49.942 107.605 1.00 0.00 N ATOM 635 CA PHE A 44 2.180 50.399 107.050 1.00 0.00 C ATOM 636 C PHE A 44 2.097 51.919 107.172 1.00 0.00 C ATOM 637 O PHE A 44 3.018 52.558 107.632 1.00 0.00 O ATOM 638 CB PHE A 44 1.037 49.759 107.841 1.00 0.00 C ATOM 639 CG PHE A 44 1.428 48.363 108.265 1.00 0.00 C ATOM 640 CD1 PHE A 44 1.584 47.357 107.303 1.00 0.00 C ATOM 641 CD2 PHE A 44 1.628 48.072 109.620 1.00 0.00 C ATOM 642 CE1 PHE A 44 1.941 46.062 107.697 1.00 0.00 C ATOM 643 CE2 PHE A 44 1.986 46.777 110.013 1.00 0.00 C ATOM 644 CZ PHE A 44 2.141 45.771 109.052 1.00 0.00 C ATOM 0 H PHE A 44 3.581 50.053 108.614 1.00 0.00 H new ATOM 0 HA PHE A 44 2.100 50.107 106.003 1.00 0.00 H new ATOM 0 HB2 PHE A 44 0.806 50.364 108.718 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.135 49.724 107.231 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.429 47.580 106.258 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.506 48.847 110.362 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.062 45.287 106.955 1.00 0.00 H new ATOM 0 HE2 PHE A 44 2.143 46.554 111.058 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.415 44.771 109.355 1.00 0.00 H new ATOM 654 N GLY A 45 1.005 52.507 106.771 1.00 0.00 N ATOM 655 CA GLY A 45 0.889 53.989 106.880 1.00 0.00 C ATOM 656 C GLY A 45 0.478 54.583 105.535 1.00 0.00 C ATOM 657 O GLY A 45 -0.281 54.001 104.786 1.00 0.00 O ATOM 0 H GLY A 45 0.194 52.031 106.376 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.153 54.249 107.641 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.841 54.414 107.198 1.00 0.00 H new ATOM 661 N ASN A 46 0.978 55.746 105.231 1.00 0.00 N ATOM 662 CA ASN A 46 0.624 56.401 103.934 1.00 0.00 C ATOM 663 C ASN A 46 1.913 56.826 103.219 1.00 0.00 C ATOM 664 O ASN A 46 2.677 57.595 103.755 1.00 0.00 O ATOM 665 CB ASN A 46 -0.236 57.637 104.210 1.00 0.00 C ATOM 666 CG ASN A 46 -1.576 57.208 104.809 1.00 0.00 C ATOM 667 OD1 ASN A 46 -2.062 57.818 105.740 1.00 0.00 O ATOM 668 ND2 ASN A 46 -2.198 56.174 104.312 1.00 0.00 N ATOM 0 H ASN A 46 1.618 56.276 105.823 1.00 0.00 H new ATOM 0 HA ASN A 46 0.068 55.704 103.307 1.00 0.00 H new ATOM 0 HB2 ASN A 46 0.282 58.307 104.896 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.400 58.192 103.286 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -3.092 55.879 104.705 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -1.791 55.661 103.530 1.00 0.00 H new ATOM 675 N PRO A 47 2.131 56.311 102.037 1.00 0.00 N ATOM 676 CA PRO A 47 3.341 56.628 101.259 1.00 0.00 C ATOM 677 C PRO A 47 3.233 58.011 100.604 1.00 0.00 C ATOM 678 O PRO A 47 4.221 58.591 100.201 1.00 0.00 O ATOM 679 CB PRO A 47 3.388 55.524 100.203 1.00 0.00 C ATOM 680 CG PRO A 47 1.941 54.992 100.064 1.00 0.00 C ATOM 681 CD PRO A 47 1.205 55.380 101.361 1.00 0.00 C ATOM 0 HA PRO A 47 4.240 56.666 101.875 1.00 0.00 H new ATOM 0 HB2 PRO A 47 3.753 55.912 99.252 1.00 0.00 H new ATOM 0 HB3 PRO A 47 4.068 54.727 100.504 1.00 0.00 H new ATOM 0 HG2 PRO A 47 1.450 55.428 99.194 1.00 0.00 H new ATOM 0 HG3 PRO A 47 1.937 53.911 99.924 1.00 0.00 H new ATOM 0 HD2 PRO A 47 0.247 55.855 101.149 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.998 54.506 101.978 1.00 0.00 H new ATOM 689 N LEU A 48 2.047 58.547 100.492 1.00 0.00 N ATOM 690 CA LEU A 48 1.904 59.890 99.858 1.00 0.00 C ATOM 691 C LEU A 48 1.529 60.932 100.916 1.00 0.00 C ATOM 692 O LEU A 48 0.764 61.841 100.660 1.00 0.00 O ATOM 693 CB LEU A 48 0.816 59.842 98.785 1.00 0.00 C ATOM 694 CG LEU A 48 1.033 60.985 97.791 1.00 0.00 C ATOM 695 CD1 LEU A 48 2.314 60.734 96.992 1.00 0.00 C ATOM 696 CD2 LEU A 48 -0.155 61.062 96.831 1.00 0.00 C ATOM 0 H LEU A 48 1.178 58.118 100.809 1.00 0.00 H new ATOM 0 HA LEU A 48 2.854 60.167 99.401 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.843 58.884 98.266 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.168 59.927 99.245 1.00 0.00 H new ATOM 0 HG LEU A 48 1.122 61.924 98.337 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.467 61.549 96.285 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.163 60.681 97.673 1.00 0.00 H new ATOM 0 HD13 LEU A 48 2.225 59.793 96.448 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.001 61.877 96.124 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.245 60.122 96.287 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.069 61.243 97.397 1.00 0.00 H new ATOM 708 N ALA A 49 2.069 60.816 102.100 1.00 0.00 N ATOM 709 CA ALA A 49 1.751 61.810 103.164 1.00 0.00 C ATOM 710 C ALA A 49 2.794 62.927 103.121 1.00 0.00 C ATOM 711 O ALA A 49 3.924 62.697 102.735 1.00 0.00 O ATOM 712 CB ALA A 49 1.789 61.126 104.536 1.00 0.00 C ATOM 0 H ALA A 49 2.716 60.077 102.375 1.00 0.00 H new ATOM 0 HA ALA A 49 0.756 62.223 102.999 1.00 0.00 H new ATOM 0 HB1 ALA A 49 1.556 61.855 105.312 1.00 0.00 H new ATOM 0 HB2 ALA A 49 1.054 60.321 104.562 1.00 0.00 H new ATOM 0 HB3 ALA A 49 2.783 60.715 104.710 1.00 0.00 H new ATOM 718 N PRO A 50 2.394 64.103 103.530 1.00 0.00 N ATOM 719 CA PRO A 50 3.291 65.270 103.557 1.00 0.00 C ATOM 720 C PRO A 50 4.262 65.124 104.725 1.00 0.00 C ATOM 721 O PRO A 50 5.385 65.586 104.682 1.00 0.00 O ATOM 722 CB PRO A 50 2.343 66.455 103.760 1.00 0.00 C ATOM 723 CG PRO A 50 1.053 65.874 104.384 1.00 0.00 C ATOM 724 CD PRO A 50 1.023 64.379 104.009 1.00 0.00 C ATOM 0 HA PRO A 50 3.896 65.387 102.658 1.00 0.00 H new ATOM 0 HB2 PRO A 50 2.790 67.203 104.415 1.00 0.00 H new ATOM 0 HB3 PRO A 50 2.129 66.949 102.812 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.053 66.003 105.466 1.00 0.00 H new ATOM 0 HG3 PRO A 50 0.171 66.388 104.002 1.00 0.00 H new ATOM 0 HD2 PRO A 50 0.767 63.757 104.867 1.00 0.00 H new ATOM 0 HD3 PRO A 50 0.282 64.176 103.236 1.00 0.00 H new ATOM 732 N ASN A 51 3.834 64.463 105.762 1.00 0.00 N ATOM 733 CA ASN A 51 4.723 64.254 106.937 1.00 0.00 C ATOM 734 C ASN A 51 5.285 62.828 106.877 1.00 0.00 C ATOM 735 O ASN A 51 4.534 61.883 106.735 1.00 0.00 O ATOM 736 CB ASN A 51 3.911 64.437 108.222 1.00 0.00 C ATOM 737 CG ASN A 51 4.819 64.974 109.331 1.00 0.00 C ATOM 738 OD1 ASN A 51 5.284 64.225 110.167 1.00 0.00 O ATOM 739 ND2 ASN A 51 5.092 66.250 109.373 1.00 0.00 N ATOM 0 H ASN A 51 2.902 64.056 105.847 1.00 0.00 H new ATOM 0 HA ASN A 51 5.541 64.974 106.926 1.00 0.00 H new ATOM 0 HB2 ASN A 51 3.086 65.127 108.047 1.00 0.00 H new ATOM 0 HB3 ASN A 51 3.472 63.486 108.526 1.00 0.00 H new ATOM 0 HD21 ASN A 51 5.696 66.618 110.108 1.00 0.00 H new ATOM 0 HD22 ASN A 51 4.701 66.878 108.671 1.00 0.00 H new ATOM 746 N PRO A 52 6.585 62.701 106.986 1.00 0.00 N ATOM 747 CA PRO A 52 7.248 61.387 106.944 1.00 0.00 C ATOM 748 C PRO A 52 7.007 60.622 108.253 1.00 0.00 C ATOM 749 O PRO A 52 7.270 59.440 108.343 1.00 0.00 O ATOM 750 CB PRO A 52 8.729 61.730 106.756 1.00 0.00 C ATOM 751 CG PRO A 52 8.903 63.185 107.245 1.00 0.00 C ATOM 752 CD PRO A 52 7.510 63.841 107.167 1.00 0.00 C ATOM 0 HA PRO A 52 6.872 60.741 106.151 1.00 0.00 H new ATOM 0 HB2 PRO A 52 9.361 61.050 107.327 1.00 0.00 H new ATOM 0 HB3 PRO A 52 9.021 61.634 105.710 1.00 0.00 H new ATOM 0 HG2 PRO A 52 9.287 63.208 108.265 1.00 0.00 H new ATOM 0 HG3 PRO A 52 9.620 63.721 106.623 1.00 0.00 H new ATOM 0 HD2 PRO A 52 7.281 64.400 108.074 1.00 0.00 H new ATOM 0 HD3 PRO A 52 7.446 64.543 106.335 1.00 0.00 H new ATOM 760 N ALA A 53 6.499 61.280 109.268 1.00 0.00 N ATOM 761 CA ALA A 53 6.238 60.570 110.552 1.00 0.00 C ATOM 762 C ALA A 53 5.001 59.684 110.383 1.00 0.00 C ATOM 763 O ALA A 53 4.816 58.714 111.091 1.00 0.00 O ATOM 764 CB ALA A 53 5.985 61.594 111.661 1.00 0.00 C ATOM 0 H ALA A 53 6.257 62.271 109.260 1.00 0.00 H new ATOM 0 HA ALA A 53 7.100 59.958 110.819 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.794 61.074 112.600 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.860 62.234 111.772 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.120 62.204 111.402 1.00 0.00 H new ATOM 770 N ASP A 54 4.160 60.009 109.440 1.00 0.00 N ATOM 771 CA ASP A 54 2.937 59.190 109.205 1.00 0.00 C ATOM 772 C ASP A 54 3.079 58.458 107.871 1.00 0.00 C ATOM 773 O ASP A 54 2.121 57.951 107.322 1.00 0.00 O ATOM 774 CB ASP A 54 1.711 60.104 109.153 1.00 0.00 C ATOM 775 CG ASP A 54 1.114 60.235 110.556 1.00 0.00 C ATOM 776 OD1 ASP A 54 1.880 60.231 111.506 1.00 0.00 O ATOM 777 OD2 ASP A 54 -0.098 60.337 110.657 1.00 0.00 O ATOM 0 H ASP A 54 4.268 60.811 108.819 1.00 0.00 H new ATOM 0 HA ASP A 54 2.816 58.469 110.014 1.00 0.00 H new ATOM 0 HB2 ASP A 54 1.992 61.086 108.772 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.969 59.696 108.467 1.00 0.00 H new ATOM 782 N LYS A 55 4.271 58.407 107.342 1.00 0.00 N ATOM 783 CA LYS A 55 4.486 57.721 106.039 1.00 0.00 C ATOM 784 C LYS A 55 4.221 56.217 106.196 1.00 0.00 C ATOM 785 O LYS A 55 3.377 55.811 106.971 1.00 0.00 O ATOM 786 CB LYS A 55 5.927 57.963 105.588 1.00 0.00 C ATOM 787 CG LYS A 55 5.956 58.144 104.070 1.00 0.00 C ATOM 788 CD LYS A 55 5.632 59.600 103.728 1.00 0.00 C ATOM 789 CE LYS A 55 6.904 60.310 103.260 1.00 0.00 C ATOM 790 NZ LYS A 55 6.676 61.784 103.260 1.00 0.00 N ATOM 0 H LYS A 55 5.108 58.813 107.759 1.00 0.00 H new ATOM 0 HA LYS A 55 3.800 58.116 105.290 1.00 0.00 H new ATOM 0 HB2 LYS A 55 6.330 58.848 106.079 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.557 57.122 105.878 1.00 0.00 H new ATOM 0 HG2 LYS A 55 6.938 57.876 103.679 1.00 0.00 H new ATOM 0 HG3 LYS A 55 5.233 57.478 103.599 1.00 0.00 H new ATOM 0 HD2 LYS A 55 4.872 59.641 102.948 1.00 0.00 H new ATOM 0 HD3 LYS A 55 5.220 60.107 104.601 1.00 0.00 H new ATOM 0 HE2 LYS A 55 7.737 60.060 103.917 1.00 0.00 H new ATOM 0 HE3 LYS A 55 7.175 59.973 102.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 7.260 62.226 102.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 5.672 61.980 103.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 6.937 62.176 104.187 1.00 0.00 H new ATOM 804 N CYS A 56 4.930 55.384 105.471 1.00 0.00 N ATOM 805 CA CYS A 56 4.717 53.913 105.601 1.00 0.00 C ATOM 806 C CYS A 56 5.673 53.378 106.674 1.00 0.00 C ATOM 807 O CYS A 56 6.737 52.878 106.373 1.00 0.00 O ATOM 808 CB CYS A 56 5.022 53.217 104.270 1.00 0.00 C ATOM 809 SG CYS A 56 3.960 53.885 102.962 1.00 0.00 S ATOM 0 H CYS A 56 5.644 55.661 104.798 1.00 0.00 H new ATOM 0 HA CYS A 56 3.681 53.717 105.876 1.00 0.00 H new ATOM 0 HB2 CYS A 56 6.070 53.360 104.007 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.862 52.143 104.367 1.00 0.00 H new ATOM 814 N LYS A 57 5.309 53.493 107.924 1.00 0.00 N ATOM 815 CA LYS A 57 6.206 53.004 109.010 1.00 0.00 C ATOM 816 C LYS A 57 5.448 52.013 109.893 1.00 0.00 C ATOM 817 O LYS A 57 4.320 51.655 109.616 1.00 0.00 O ATOM 818 CB LYS A 57 6.663 54.193 109.859 1.00 0.00 C ATOM 819 CG LYS A 57 7.607 55.076 109.041 1.00 0.00 C ATOM 820 CD LYS A 57 8.932 55.239 109.789 1.00 0.00 C ATOM 821 CE LYS A 57 9.426 56.679 109.644 1.00 0.00 C ATOM 822 NZ LYS A 57 10.711 56.689 108.888 1.00 0.00 N ATOM 0 H LYS A 57 4.430 53.904 108.239 1.00 0.00 H new ATOM 0 HA LYS A 57 7.073 52.509 108.572 1.00 0.00 H new ATOM 0 HB2 LYS A 57 5.800 54.772 110.186 1.00 0.00 H new ATOM 0 HB3 LYS A 57 7.168 53.838 110.757 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.783 54.630 108.062 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.152 56.051 108.869 1.00 0.00 H new ATOM 0 HD2 LYS A 57 8.800 54.993 110.843 1.00 0.00 H new ATOM 0 HD3 LYS A 57 9.674 54.547 109.391 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.681 57.280 109.123 1.00 0.00 H new ATOM 0 HE3 LYS A 57 9.567 57.127 110.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 11.048 57.668 108.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 11.421 56.129 109.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 10.562 56.277 107.945 1.00 0.00 H new ATOM 836 N ALA A 58 6.056 51.569 110.959 1.00 0.00 N ATOM 837 CA ALA A 58 5.369 50.605 111.862 1.00 0.00 C ATOM 838 C ALA A 58 4.136 51.275 112.473 1.00 0.00 C ATOM 839 O ALA A 58 3.432 50.612 113.218 1.00 0.00 O ATOM 840 CB ALA A 58 6.323 50.181 112.980 1.00 0.00 C ATOM 841 OXT ALA A 58 3.917 52.439 112.186 1.00 0.00 O ATOM 0 H ALA A 58 6.999 51.833 111.243 1.00 0.00 H new ATOM 0 HA ALA A 58 5.065 49.727 111.293 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.819 49.475 113.640 1.00 0.00 H new ATOM 0 HB2 ALA A 58 7.204 49.707 112.547 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.627 51.058 113.551 1.00 0.00 H new