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= -11.4! C(o=-17!,f=-28!) USER MOD Set 1.2: A 21 THR OG1 : rot 145:sc= -5.54! USER MOD Set 2.1: A 8 ASN : amide:sc= -4.11 K(o=-7,f=-11!) USER MOD Set 2.2: A 31 THR OG1 : rot -107:sc= -2.9! USER MOD Single : A 6 ASN : amide:sc= -0.0304 K(o=-0.03,f=-1.9!) USER MOD Single : A 12 ASN : amide:sc= -0.0483 X(o=-0.048,f=-0.51) USER MOD Single : A 16 ASN : amide:sc= -1.9! C(o=-1.9!,f=-4.5!) USER MOD Single : A 17 CYS SG : rot 28:sc= 0.0286 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= -2.14! C(o=-2.1!,f=-4.3!) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.065) USER MOD Single : A 57 LYS NZ :NH3+ -125:sc= 0.897 (180deg=-0.781) USER MOD ----------------------------------------------------------------- ATOM 68 N CYS A 5 10.936 62.235 89.219 1.00 0.00 N ATOM 69 CA CYS A 5 9.507 62.043 89.594 1.00 0.00 C ATOM 70 C CYS A 5 9.361 62.185 91.113 1.00 0.00 C ATOM 71 O CYS A 5 9.786 61.335 91.869 1.00 0.00 O ATOM 72 CB CYS A 5 9.043 60.651 89.159 1.00 0.00 C ATOM 73 SG CYS A 5 10.246 59.412 89.702 1.00 0.00 S ATOM 0 HA CYS A 5 8.894 62.795 89.097 1.00 0.00 H new ATOM 0 HB2 CYS A 5 8.064 60.433 89.586 1.00 0.00 H new ATOM 0 HB3 CYS A 5 8.933 60.615 88.075 1.00 0.00 H new ATOM 78 N ASN A 6 8.770 63.258 91.563 1.00 0.00 N ATOM 79 CA ASN A 6 8.602 63.471 93.032 1.00 0.00 C ATOM 80 C ASN A 6 7.891 62.268 93.663 1.00 0.00 C ATOM 81 O ASN A 6 7.748 61.237 93.040 1.00 0.00 O ATOM 82 CB ASN A 6 7.766 64.733 93.259 1.00 0.00 C ATOM 83 CG ASN A 6 8.636 65.968 93.023 1.00 0.00 C ATOM 84 OD1 ASN A 6 9.615 65.907 92.309 1.00 0.00 O ATOM 85 ND2 ASN A 6 8.318 67.096 93.598 1.00 0.00 N ATOM 0 H ASN A 6 8.394 64.001 90.974 1.00 0.00 H new ATOM 0 HA ASN A 6 9.582 63.583 93.495 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.911 64.742 92.583 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.370 64.742 94.274 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.892 67.925 93.447 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.495 67.148 94.198 1.00 0.00 H new ATOM 92 N ASP A 7 7.456 62.420 94.899 1.00 0.00 N ATOM 93 CA ASP A 7 6.738 61.330 95.647 1.00 0.00 C ATOM 94 C ASP A 7 7.693 60.671 96.655 1.00 0.00 C ATOM 95 O ASP A 7 7.951 61.212 97.711 1.00 0.00 O ATOM 96 CB ASP A 7 6.162 60.275 94.691 1.00 0.00 C ATOM 97 CG ASP A 7 5.278 60.959 93.644 1.00 0.00 C ATOM 98 OD1 ASP A 7 4.401 61.711 94.038 1.00 0.00 O ATOM 99 OD2 ASP A 7 5.493 60.720 92.468 1.00 0.00 O ATOM 0 H ASP A 7 7.573 63.280 95.434 1.00 0.00 H new ATOM 0 HA ASP A 7 5.903 61.781 96.182 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.971 59.733 94.201 1.00 0.00 H new ATOM 0 HB3 ASP A 7 5.580 59.542 95.250 1.00 0.00 H new ATOM 104 N ASN A 8 8.212 59.510 96.352 1.00 0.00 N ATOM 105 CA ASN A 8 9.134 58.831 97.308 1.00 0.00 C ATOM 106 C ASN A 8 10.485 58.601 96.638 1.00 0.00 C ATOM 107 O ASN A 8 10.884 57.484 96.393 1.00 0.00 O ATOM 108 CB ASN A 8 8.529 57.486 97.719 1.00 0.00 C ATOM 109 CG ASN A 8 7.049 57.676 98.064 1.00 0.00 C ATOM 110 OD1 ASN A 8 6.234 56.816 97.792 1.00 0.00 O ATOM 111 ND2 ASN A 8 6.664 58.773 98.659 1.00 0.00 N ATOM 0 H ASN A 8 8.037 59.003 95.484 1.00 0.00 H new ATOM 0 HA ASN A 8 9.273 59.455 98.191 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.635 56.765 96.909 1.00 0.00 H new ATOM 0 HB3 ASN A 8 9.065 57.081 98.578 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.681 58.907 98.895 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.347 59.496 98.888 1.00 0.00 H new ATOM 118 N ILE A 9 11.204 59.649 96.356 1.00 0.00 N ATOM 119 CA ILE A 9 12.534 59.483 95.715 1.00 0.00 C ATOM 120 C ILE A 9 13.529 60.458 96.340 1.00 0.00 C ATOM 121 O ILE A 9 13.157 61.426 96.974 1.00 0.00 O ATOM 122 CB ILE A 9 12.419 59.765 94.220 1.00 0.00 C ATOM 123 CG1 ILE A 9 11.721 61.107 94.019 1.00 0.00 C ATOM 124 CG2 ILE A 9 11.595 58.661 93.558 1.00 0.00 C ATOM 125 CD1 ILE A 9 12.475 61.922 92.967 1.00 0.00 C ATOM 0 H ILE A 9 10.928 60.613 96.542 1.00 0.00 H new ATOM 0 HA ILE A 9 12.882 58.461 95.867 1.00 0.00 H new ATOM 0 HB ILE A 9 13.412 59.795 93.772 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.690 60.949 93.702 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.684 61.654 94.961 1.00 0.00 H new ATOM 0 HG21 ILE A 9 11.511 58.860 92.490 1.00 0.00 H new ATOM 0 HG22 ILE A 9 12.086 57.700 93.710 1.00 0.00 H new ATOM 0 HG23 ILE A 9 10.599 58.635 94.001 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.976 62.881 92.823 1.00 0.00 H new ATOM 0 HD12 ILE A 9 13.498 62.092 93.303 1.00 0.00 H new ATOM 0 HD13 ILE A 9 12.489 61.375 92.024 1.00 0.00 H new ATOM 137 N ASP A 10 14.791 60.209 96.159 1.00 0.00 N ATOM 138 CA ASP A 10 15.824 61.118 96.734 1.00 0.00 C ATOM 139 C ASP A 10 16.453 61.938 95.595 1.00 0.00 C ATOM 140 O ASP A 10 17.023 61.381 94.679 1.00 0.00 O ATOM 141 CB ASP A 10 16.913 60.286 97.415 1.00 0.00 C ATOM 142 CG ASP A 10 16.471 59.930 98.835 1.00 0.00 C ATOM 143 OD1 ASP A 10 15.532 60.544 99.313 1.00 0.00 O ATOM 144 OD2 ASP A 10 17.080 59.049 99.421 1.00 0.00 O ATOM 0 H ASP A 10 15.157 59.413 95.636 1.00 0.00 H new ATOM 0 HA ASP A 10 15.365 61.783 97.465 1.00 0.00 H new ATOM 0 HB2 ASP A 10 17.102 59.377 96.843 1.00 0.00 H new ATOM 0 HB3 ASP A 10 17.848 60.845 97.443 1.00 0.00 H new ATOM 149 N PRO A 11 16.316 63.243 95.682 1.00 0.00 N ATOM 150 CA PRO A 11 16.846 64.171 94.661 1.00 0.00 C ATOM 151 C PRO A 11 18.359 64.343 94.801 1.00 0.00 C ATOM 152 O PRO A 11 18.992 65.017 94.013 1.00 0.00 O ATOM 153 CB PRO A 11 16.135 65.487 94.970 1.00 0.00 C ATOM 154 CG PRO A 11 15.686 65.409 96.445 1.00 0.00 C ATOM 155 CD PRO A 11 15.627 63.915 96.804 1.00 0.00 C ATOM 0 HA PRO A 11 16.675 63.814 93.645 1.00 0.00 H new ATOM 0 HB2 PRO A 11 16.802 66.334 94.812 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.278 65.629 94.311 1.00 0.00 H new ATOM 0 HG2 PRO A 11 16.387 65.936 97.092 1.00 0.00 H new ATOM 0 HG3 PRO A 11 14.712 65.879 96.580 1.00 0.00 H new ATOM 0 HD2 PRO A 11 16.123 63.714 97.753 1.00 0.00 H new ATOM 0 HD3 PRO A 11 14.598 63.570 96.903 1.00 0.00 H new ATOM 163 N ASN A 12 18.937 63.751 95.799 1.00 0.00 N ATOM 164 CA ASN A 12 20.409 63.891 95.995 1.00 0.00 C ATOM 165 C ASN A 12 21.153 62.961 95.031 1.00 0.00 C ATOM 166 O ASN A 12 21.814 63.410 94.115 1.00 0.00 O ATOM 167 CB ASN A 12 20.769 63.526 97.437 1.00 0.00 C ATOM 168 CG ASN A 12 19.753 64.153 98.393 1.00 0.00 C ATOM 169 OD1 ASN A 12 18.755 63.543 98.723 1.00 0.00 O ATOM 170 ND2 ASN A 12 19.964 65.355 98.856 1.00 0.00 N ATOM 0 H ASN A 12 18.459 63.174 96.491 1.00 0.00 H new ATOM 0 HA ASN A 12 20.701 64.922 95.796 1.00 0.00 H new ATOM 0 HB2 ASN A 12 20.777 62.443 97.558 1.00 0.00 H new ATOM 0 HB3 ASN A 12 21.772 63.880 97.673 1.00 0.00 H new ATOM 0 HD21 ASN A 12 19.292 65.781 99.494 1.00 0.00 H new ATOM 0 HD22 ASN A 12 20.801 65.868 98.580 1.00 0.00 H new ATOM 177 N ALA A 13 21.063 61.673 95.227 1.00 0.00 N ATOM 178 CA ALA A 13 21.778 60.730 94.317 1.00 0.00 C ATOM 179 C ALA A 13 21.114 60.728 92.936 1.00 0.00 C ATOM 180 O ALA A 13 20.058 61.295 92.741 1.00 0.00 O ATOM 181 CB ALA A 13 21.730 59.316 94.902 1.00 0.00 C ATOM 0 H ALA A 13 20.527 61.233 95.975 1.00 0.00 H new ATOM 0 HA ALA A 13 22.815 61.052 94.218 1.00 0.00 H new ATOM 0 HB1 ALA A 13 22.252 58.629 94.236 1.00 0.00 H new ATOM 0 HB2 ALA A 13 22.211 59.310 95.880 1.00 0.00 H new ATOM 0 HB3 ALA A 13 20.692 59.001 95.007 1.00 0.00 H new ATOM 187 N VAL A 14 21.733 60.089 91.977 1.00 0.00 N ATOM 188 CA VAL A 14 21.150 60.039 90.604 1.00 0.00 C ATOM 189 C VAL A 14 20.701 58.609 90.297 1.00 0.00 C ATOM 190 O VAL A 14 21.075 57.675 90.979 1.00 0.00 O ATOM 191 CB VAL A 14 22.211 60.467 89.591 1.00 0.00 C ATOM 192 CG1 VAL A 14 21.582 60.555 88.199 1.00 0.00 C ATOM 193 CG2 VAL A 14 22.768 61.836 89.987 1.00 0.00 C ATOM 0 H VAL A 14 22.620 59.598 92.087 1.00 0.00 H new ATOM 0 HA VAL A 14 20.294 60.711 90.543 1.00 0.00 H new ATOM 0 HB VAL A 14 23.018 59.735 89.578 1.00 0.00 H new ATOM 0 HG11 VAL A 14 22.339 60.860 87.476 1.00 0.00 H new ATOM 0 HG12 VAL A 14 21.184 59.580 87.917 1.00 0.00 H new ATOM 0 HG13 VAL A 14 20.775 61.287 88.210 1.00 0.00 H new ATOM 0 HG21 VAL A 14 23.525 62.143 89.266 1.00 0.00 H new ATOM 0 HG22 VAL A 14 21.960 62.568 89.999 1.00 0.00 H new ATOM 0 HG23 VAL A 14 23.216 61.774 90.979 1.00 0.00 H new ATOM 203 N GLY A 15 19.898 58.422 89.282 1.00 0.00 N ATOM 204 CA GLY A 15 19.434 57.044 88.957 1.00 0.00 C ATOM 205 C GLY A 15 18.036 56.834 89.557 1.00 0.00 C ATOM 206 O GLY A 15 17.493 55.749 89.509 1.00 0.00 O ATOM 0 H GLY A 15 19.547 59.158 88.670 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.406 56.901 87.877 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.131 56.308 89.358 1.00 0.00 H new ATOM 210 N ASN A 16 17.449 57.858 90.144 1.00 0.00 N ATOM 211 CA ASN A 16 16.102 57.691 90.761 1.00 0.00 C ATOM 212 C ASN A 16 15.039 57.331 89.713 1.00 0.00 C ATOM 213 O ASN A 16 13.885 57.142 90.043 1.00 0.00 O ATOM 214 CB ASN A 16 15.709 58.992 91.465 1.00 0.00 C ATOM 215 CG ASN A 16 16.156 58.933 92.928 1.00 0.00 C ATOM 216 OD1 ASN A 16 15.410 58.504 93.786 1.00 0.00 O ATOM 217 ND2 ASN A 16 17.351 59.348 93.250 1.00 0.00 N ATOM 0 H ASN A 16 17.848 58.794 90.218 1.00 0.00 H new ATOM 0 HA ASN A 16 16.153 56.871 91.478 1.00 0.00 H new ATOM 0 HB2 ASN A 16 16.172 59.843 90.966 1.00 0.00 H new ATOM 0 HB3 ASN A 16 14.630 59.138 91.408 1.00 0.00 H new ATOM 0 HD21 ASN A 16 17.659 59.312 94.222 1.00 0.00 H new ATOM 0 HD22 ASN A 16 17.977 59.708 92.530 1.00 0.00 H new ATOM 224 N CYS A 17 15.392 57.231 88.457 1.00 0.00 N ATOM 225 CA CYS A 17 14.367 56.880 87.433 1.00 0.00 C ATOM 226 C CYS A 17 14.863 55.699 86.586 1.00 0.00 C ATOM 227 O CYS A 17 16.048 55.450 86.490 1.00 0.00 O ATOM 228 CB CYS A 17 14.133 58.088 86.522 1.00 0.00 C ATOM 229 SG CYS A 17 15.721 58.656 85.864 1.00 0.00 S ATOM 0 H CYS A 17 16.337 57.376 88.100 1.00 0.00 H new ATOM 0 HA CYS A 17 13.438 56.603 87.931 1.00 0.00 H new ATOM 0 HB2 CYS A 17 13.463 57.818 85.705 1.00 0.00 H new ATOM 0 HB3 CYS A 17 13.649 58.890 87.079 1.00 0.00 H new ATOM 0 HG CYS A 17 16.547 57.654 85.798 1.00 0.00 H new ATOM 234 N ASN A 18 13.969 54.980 85.951 1.00 0.00 N ATOM 235 CA ASN A 18 14.415 53.836 85.094 1.00 0.00 C ATOM 236 C ASN A 18 15.084 54.423 83.842 1.00 0.00 C ATOM 237 O ASN A 18 14.550 55.309 83.205 1.00 0.00 O ATOM 238 CB ASN A 18 13.220 52.949 84.666 1.00 0.00 C ATOM 239 CG ASN A 18 12.056 53.057 85.657 1.00 0.00 C ATOM 240 OD1 ASN A 18 11.390 54.069 85.726 1.00 0.00 O ATOM 241 ND2 ASN A 18 11.755 52.032 86.412 1.00 0.00 N ATOM 0 H ASN A 18 12.961 55.133 85.988 1.00 0.00 H new ATOM 0 HA ASN A 18 15.106 53.211 85.660 1.00 0.00 H new ATOM 0 HB2 ASN A 18 12.882 53.246 83.673 1.00 0.00 H new ATOM 0 HB3 ASN A 18 13.544 51.911 84.595 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.964 52.086 87.054 1.00 0.00 H new ATOM 0 HD22 ASN A 18 12.311 51.179 86.359 1.00 0.00 H new ATOM 248 N ARG A 19 16.257 53.969 83.498 1.00 0.00 N ATOM 249 CA ARG A 19 16.960 54.534 82.309 1.00 0.00 C ATOM 250 C ARG A 19 16.130 54.373 81.026 1.00 0.00 C ATOM 251 O ARG A 19 16.174 55.217 80.152 1.00 0.00 O ATOM 252 CB ARG A 19 18.292 53.809 82.130 1.00 0.00 C ATOM 253 CG ARG A 19 19.269 54.262 83.215 1.00 0.00 C ATOM 254 CD ARG A 19 20.287 53.151 83.478 1.00 0.00 C ATOM 255 NE ARG A 19 19.577 51.912 83.901 1.00 0.00 N ATOM 256 CZ ARG A 19 18.773 51.938 84.931 1.00 0.00 C ATOM 257 NH1 ARG A 19 18.891 52.880 85.827 1.00 0.00 N ATOM 258 NH2 ARG A 19 17.856 51.018 85.066 1.00 0.00 N ATOM 0 H ARG A 19 16.761 53.230 83.989 1.00 0.00 H new ATOM 0 HA ARG A 19 17.114 55.599 82.482 1.00 0.00 H new ATOM 0 HB2 ARG A 19 18.142 52.731 82.188 1.00 0.00 H new ATOM 0 HB3 ARG A 19 18.704 54.021 81.143 1.00 0.00 H new ATOM 0 HG2 ARG A 19 19.780 55.172 82.902 1.00 0.00 H new ATOM 0 HG3 ARG A 19 18.728 54.499 84.131 1.00 0.00 H new ATOM 0 HD2 ARG A 19 20.871 52.958 82.578 1.00 0.00 H new ATOM 0 HD3 ARG A 19 20.988 53.462 84.252 1.00 0.00 H new ATOM 0 HE ARG A 19 19.718 51.043 83.387 1.00 0.00 H new ATOM 0 HH11 ARG A 19 19.611 53.595 85.723 1.00 0.00 H new ATOM 0 HH12 ARG A 19 18.264 52.901 86.631 1.00 0.00 H new ATOM 0 HH21 ARG A 19 17.768 50.280 84.368 1.00 0.00 H new ATOM 0 HH22 ARG A 19 17.228 51.038 85.870 1.00 0.00 H new ATOM 272 N LEU A 20 15.409 53.295 80.872 1.00 0.00 N ATOM 273 CA LEU A 20 14.634 53.110 79.604 1.00 0.00 C ATOM 274 C LEU A 20 13.149 53.471 79.774 1.00 0.00 C ATOM 275 O LEU A 20 12.523 53.957 78.853 1.00 0.00 O ATOM 276 CB LEU A 20 14.754 51.655 79.142 1.00 0.00 C ATOM 277 CG LEU A 20 14.388 50.712 80.289 1.00 0.00 C ATOM 278 CD1 LEU A 20 13.436 49.629 79.774 1.00 0.00 C ATOM 279 CD2 LEU A 20 15.660 50.056 80.832 1.00 0.00 C ATOM 0 H LEU A 20 15.321 52.543 81.556 1.00 0.00 H new ATOM 0 HA LEU A 20 15.055 53.784 78.858 1.00 0.00 H new ATOM 0 HB2 LEU A 20 14.096 51.479 78.291 1.00 0.00 H new ATOM 0 HB3 LEU A 20 15.771 51.454 78.805 1.00 0.00 H new ATOM 0 HG LEU A 20 13.901 51.276 81.084 1.00 0.00 H new ATOM 0 HD11 LEU A 20 13.174 48.956 80.591 1.00 0.00 H new ATOM 0 HD12 LEU A 20 12.531 50.095 79.384 1.00 0.00 H new ATOM 0 HD13 LEU A 20 13.924 49.063 78.980 1.00 0.00 H new ATOM 0 HD21 LEU A 20 15.402 49.383 81.650 1.00 0.00 H new ATOM 0 HD22 LEU A 20 16.146 49.491 80.037 1.00 0.00 H new ATOM 0 HD23 LEU A 20 16.339 50.826 81.197 1.00 0.00 H new ATOM 291 N THR A 21 12.564 53.229 80.917 1.00 0.00 N ATOM 292 CA THR A 21 11.115 53.552 81.085 1.00 0.00 C ATOM 293 C THR A 21 10.935 55.028 81.454 1.00 0.00 C ATOM 294 O THR A 21 9.967 55.657 81.073 1.00 0.00 O ATOM 295 CB THR A 21 10.524 52.680 82.195 1.00 0.00 C ATOM 296 OG1 THR A 21 10.782 53.284 83.453 1.00 0.00 O ATOM 297 CG2 THR A 21 11.162 51.291 82.151 1.00 0.00 C ATOM 0 H THR A 21 13.021 52.826 81.735 1.00 0.00 H new ATOM 0 HA THR A 21 10.601 53.356 80.144 1.00 0.00 H new ATOM 0 HB THR A 21 9.448 52.585 82.050 1.00 0.00 H new ATOM 0 HG1 THR A 21 10.026 53.121 84.055 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.740 50.671 82.942 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.963 50.830 81.184 1.00 0.00 H new ATOM 0 HG23 THR A 21 12.239 51.380 82.296 1.00 0.00 H new ATOM 305 N GLY A 22 11.849 55.587 82.201 1.00 0.00 N ATOM 306 CA GLY A 22 11.707 57.020 82.596 1.00 0.00 C ATOM 307 C GLY A 22 10.597 57.143 83.645 1.00 0.00 C ATOM 308 O GLY A 22 9.555 57.714 83.391 1.00 0.00 O ATOM 0 H GLY A 22 12.683 55.118 82.553 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.648 57.394 82.999 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.469 57.629 81.724 1.00 0.00 H new ATOM 312 N GLU A 23 10.803 56.596 84.817 1.00 0.00 N ATOM 313 CA GLU A 23 9.754 56.669 85.872 1.00 0.00 C ATOM 314 C GLU A 23 10.396 56.364 87.230 1.00 0.00 C ATOM 315 O GLU A 23 11.467 55.788 87.299 1.00 0.00 O ATOM 316 CB GLU A 23 8.676 55.621 85.561 1.00 0.00 C ATOM 317 CG GLU A 23 7.349 56.007 86.218 1.00 0.00 C ATOM 318 CD GLU A 23 6.999 57.452 85.861 1.00 0.00 C ATOM 319 OE1 GLU A 23 6.846 57.731 84.683 1.00 0.00 O ATOM 320 OE2 GLU A 23 6.890 58.258 86.772 1.00 0.00 O ATOM 0 H GLU A 23 11.654 56.102 85.086 1.00 0.00 H new ATOM 0 HA GLU A 23 9.305 57.662 85.899 1.00 0.00 H new ATOM 0 HB2 GLU A 23 8.543 55.536 84.482 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.996 54.643 85.921 1.00 0.00 H new ATOM 0 HG2 GLU A 23 6.557 55.337 85.882 1.00 0.00 H new ATOM 0 HG3 GLU A 23 7.422 55.897 87.300 1.00 0.00 H new ATOM 327 N CYS A 24 9.761 56.739 88.313 1.00 0.00 N ATOM 328 CA CYS A 24 10.351 56.456 89.653 1.00 0.00 C ATOM 329 C CYS A 24 10.784 54.993 89.688 1.00 0.00 C ATOM 330 O CYS A 24 9.993 54.094 89.485 1.00 0.00 O ATOM 331 CB CYS A 24 9.300 56.711 90.738 1.00 0.00 C ATOM 332 SG CYS A 24 9.320 58.457 91.224 1.00 0.00 S ATOM 0 H CYS A 24 8.865 57.226 88.325 1.00 0.00 H new ATOM 0 HA CYS A 24 11.209 57.104 89.833 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.311 56.439 90.369 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.501 56.082 91.605 1.00 0.00 H new ATOM 337 N LEU A 25 12.044 54.749 89.903 1.00 0.00 N ATOM 338 CA LEU A 25 12.539 53.349 89.904 1.00 0.00 C ATOM 339 C LEU A 25 13.286 53.037 91.211 1.00 0.00 C ATOM 340 O LEU A 25 13.990 52.054 91.308 1.00 0.00 O ATOM 341 CB LEU A 25 13.464 53.198 88.693 1.00 0.00 C ATOM 342 CG LEU A 25 14.230 51.891 88.741 1.00 0.00 C ATOM 343 CD1 LEU A 25 13.281 50.747 89.100 1.00 0.00 C ATOM 344 CD2 LEU A 25 14.844 51.614 87.371 1.00 0.00 C ATOM 0 H LEU A 25 12.753 55.461 90.078 1.00 0.00 H new ATOM 0 HA LEU A 25 11.709 52.645 89.840 1.00 0.00 H new ATOM 0 HB2 LEU A 25 12.876 53.243 87.776 1.00 0.00 H new ATOM 0 HB3 LEU A 25 14.166 54.032 88.663 1.00 0.00 H new ATOM 0 HG LEU A 25 15.015 51.964 89.494 1.00 0.00 H new ATOM 0 HD11 LEU A 25 13.837 49.810 89.133 1.00 0.00 H new ATOM 0 HD12 LEU A 25 12.833 50.938 90.075 1.00 0.00 H new ATOM 0 HD13 LEU A 25 12.495 50.676 88.348 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.396 50.674 87.403 1.00 0.00 H new ATOM 0 HD22 LEU A 25 14.052 51.545 86.625 1.00 0.00 H new ATOM 0 HD23 LEU A 25 15.523 52.424 87.106 1.00 0.00 H new ATOM 356 N LYS A 26 13.124 53.858 92.222 1.00 0.00 N ATOM 357 CA LYS A 26 13.815 53.598 93.527 1.00 0.00 C ATOM 358 C LYS A 26 13.085 54.352 94.658 1.00 0.00 C ATOM 359 O LYS A 26 13.532 55.392 95.098 1.00 0.00 O ATOM 360 CB LYS A 26 15.258 54.097 93.457 1.00 0.00 C ATOM 361 CG LYS A 26 15.901 53.649 92.143 1.00 0.00 C ATOM 362 CD LYS A 26 17.370 54.063 92.132 1.00 0.00 C ATOM 363 CE LYS A 26 18.058 53.500 93.376 1.00 0.00 C ATOM 364 NZ LYS A 26 19.379 52.924 92.997 1.00 0.00 N ATOM 0 H LYS A 26 12.544 54.697 92.200 1.00 0.00 H new ATOM 0 HA LYS A 26 13.804 52.526 93.726 1.00 0.00 H new ATOM 0 HB2 LYS A 26 15.280 55.184 93.530 1.00 0.00 H new ATOM 0 HB3 LYS A 26 15.828 53.709 94.301 1.00 0.00 H new ATOM 0 HG2 LYS A 26 15.815 52.568 92.033 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.379 54.098 91.298 1.00 0.00 H new ATOM 0 HD2 LYS A 26 17.859 53.691 91.231 1.00 0.00 H new ATOM 0 HD3 LYS A 26 17.454 55.150 92.115 1.00 0.00 H new ATOM 0 HE2 LYS A 26 18.192 54.287 94.118 1.00 0.00 H new ATOM 0 HE3 LYS A 26 17.433 52.733 93.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 19.847 52.541 93.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 19.239 52.161 92.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 19.975 53.667 92.579 1.00 0.00 H new ATOM 378 N CYS A 27 11.967 53.850 95.131 1.00 0.00 N ATOM 379 CA CYS A 27 11.228 54.558 96.222 1.00 0.00 C ATOM 380 C CYS A 27 12.137 54.734 97.452 1.00 0.00 C ATOM 381 O CYS A 27 13.076 53.989 97.648 1.00 0.00 O ATOM 382 CB CYS A 27 10.002 53.726 96.609 1.00 0.00 C ATOM 383 SG CYS A 27 9.141 53.187 95.110 1.00 0.00 S ATOM 0 H CYS A 27 11.537 52.983 94.808 1.00 0.00 H new ATOM 0 HA CYS A 27 10.918 55.542 95.870 1.00 0.00 H new ATOM 0 HB2 CYS A 27 10.307 52.860 97.197 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.332 54.316 97.234 1.00 0.00 H new ATOM 388 N ILE A 28 11.868 55.720 98.279 1.00 0.00 N ATOM 389 CA ILE A 28 12.731 55.936 99.487 1.00 0.00 C ATOM 390 C ILE A 28 11.991 55.619 100.794 1.00 0.00 C ATOM 391 O ILE A 28 12.396 54.757 101.541 1.00 0.00 O ATOM 392 CB ILE A 28 13.228 57.390 99.551 1.00 0.00 C ATOM 393 CG1 ILE A 28 12.397 58.299 98.653 1.00 0.00 C ATOM 394 CG2 ILE A 28 14.678 57.460 99.094 1.00 0.00 C ATOM 395 CD1 ILE A 28 12.482 59.736 99.165 1.00 0.00 C ATOM 0 H ILE A 28 11.096 56.378 98.171 1.00 0.00 H new ATOM 0 HA ILE A 28 13.574 55.253 99.386 1.00 0.00 H new ATOM 0 HB ILE A 28 13.134 57.726 100.584 1.00 0.00 H new ATOM 0 HG12 ILE A 28 12.760 58.245 97.627 1.00 0.00 H new ATOM 0 HG13 ILE A 28 11.359 57.966 98.641 1.00 0.00 H new ATOM 0 HG21 ILE A 28 15.025 58.492 99.141 1.00 0.00 H new ATOM 0 HG22 ILE A 28 15.295 56.840 99.744 1.00 0.00 H new ATOM 0 HG23 ILE A 28 14.754 57.098 98.069 1.00 0.00 H new ATOM 0 HD11 ILE A 28 11.888 60.387 98.523 1.00 0.00 H new ATOM 0 HD12 ILE A 28 12.098 59.782 100.184 1.00 0.00 H new ATOM 0 HD13 ILE A 28 13.521 60.065 99.154 1.00 0.00 H new ATOM 407 N TYR A 29 10.958 56.356 101.096 1.00 0.00 N ATOM 408 CA TYR A 29 10.210 56.166 102.389 1.00 0.00 C ATOM 409 C TYR A 29 9.450 54.831 102.450 1.00 0.00 C ATOM 410 O TYR A 29 8.237 54.804 102.415 1.00 0.00 O ATOM 411 CB TYR A 29 9.198 57.302 102.560 1.00 0.00 C ATOM 412 CG TYR A 29 9.909 58.633 102.538 1.00 0.00 C ATOM 413 CD1 TYR A 29 11.051 58.835 103.322 1.00 0.00 C ATOM 414 CD2 TYR A 29 9.421 59.669 101.733 1.00 0.00 C ATOM 415 CE1 TYR A 29 11.705 60.073 103.298 1.00 0.00 C ATOM 416 CE2 TYR A 29 10.075 60.906 101.709 1.00 0.00 C ATOM 417 CZ TYR A 29 11.217 61.108 102.491 1.00 0.00 C ATOM 418 OH TYR A 29 11.862 62.330 102.467 1.00 0.00 O ATOM 0 H TYR A 29 10.589 57.095 100.498 1.00 0.00 H new ATOM 0 HA TYR A 29 10.953 56.166 103.187 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.457 57.263 101.762 1.00 0.00 H new ATOM 0 HB3 TYR A 29 8.660 57.183 103.501 1.00 0.00 H new ATOM 0 HD1 TYR A 29 11.427 58.037 103.945 1.00 0.00 H new ATOM 0 HD2 TYR A 29 8.539 59.514 101.130 1.00 0.00 H new ATOM 0 HE1 TYR A 29 12.586 60.230 103.902 1.00 0.00 H new ATOM 0 HE2 TYR A 29 9.698 61.704 101.087 1.00 0.00 H new ATOM 0 HH TYR A 29 11.394 62.935 101.855 1.00 0.00 H new ATOM 428 N ASN A 30 10.150 53.739 102.598 1.00 0.00 N ATOM 429 CA ASN A 30 9.493 52.403 102.720 1.00 0.00 C ATOM 430 C ASN A 30 8.207 52.334 101.895 1.00 0.00 C ATOM 431 O ASN A 30 7.164 51.960 102.392 1.00 0.00 O ATOM 432 CB ASN A 30 9.157 52.146 104.191 1.00 0.00 C ATOM 433 CG ASN A 30 9.820 50.845 104.650 1.00 0.00 C ATOM 434 OD1 ASN A 30 9.144 49.880 104.947 1.00 0.00 O ATOM 435 ND2 ASN A 30 11.121 50.777 104.723 1.00 0.00 N ATOM 0 H ASN A 30 11.169 53.715 102.640 1.00 0.00 H new ATOM 0 HA ASN A 30 10.182 51.647 102.343 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.503 52.978 104.804 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.077 52.081 104.322 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.570 49.914 105.029 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.689 51.587 104.474 1.00 0.00 H new ATOM 442 N THR A 31 8.269 52.663 100.639 1.00 0.00 N ATOM 443 CA THR A 31 7.034 52.582 99.802 1.00 0.00 C ATOM 444 C THR A 31 7.289 51.645 98.626 1.00 0.00 C ATOM 445 O THR A 31 8.379 51.575 98.096 1.00 0.00 O ATOM 446 CB THR A 31 6.647 53.962 99.267 1.00 0.00 C ATOM 447 OG1 THR A 31 7.549 54.342 98.242 1.00 0.00 O ATOM 448 CG2 THR A 31 6.686 54.990 100.396 1.00 0.00 C ATOM 0 H THR A 31 9.109 52.982 100.155 1.00 0.00 H new ATOM 0 HA THR A 31 6.218 52.206 100.419 1.00 0.00 H new ATOM 0 HB THR A 31 5.636 53.919 98.863 1.00 0.00 H new ATOM 0 HG1 THR A 31 8.146 55.044 98.575 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.409 55.969 100.006 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.984 54.699 101.177 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.693 55.036 100.811 1.00 0.00 H new ATOM 456 N ALA A 32 6.291 50.914 98.218 1.00 0.00 N ATOM 457 CA ALA A 32 6.486 49.968 97.079 1.00 0.00 C ATOM 458 C ALA A 32 5.464 50.251 95.975 1.00 0.00 C ATOM 459 O ALA A 32 4.497 50.957 96.173 1.00 0.00 O ATOM 460 CB ALA A 32 6.312 48.533 97.578 1.00 0.00 C ATOM 0 H ALA A 32 5.353 50.928 98.619 1.00 0.00 H new ATOM 0 HA ALA A 32 7.489 50.100 96.674 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.454 47.840 96.749 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.049 48.326 98.354 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.309 48.409 97.987 1.00 0.00 H new ATOM 466 N GLY A 33 5.674 49.702 94.808 1.00 0.00 N ATOM 467 CA GLY A 33 4.719 49.935 93.688 1.00 0.00 C ATOM 468 C GLY A 33 5.452 50.592 92.515 1.00 0.00 C ATOM 469 O GLY A 33 6.470 51.232 92.689 1.00 0.00 O ATOM 0 H GLY A 33 6.467 49.102 94.583 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.278 48.990 93.371 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.901 50.573 94.022 1.00 0.00 H new ATOM 473 N PHE A 34 4.949 50.429 91.321 1.00 0.00 N ATOM 474 CA PHE A 34 5.622 51.038 90.135 1.00 0.00 C ATOM 475 C PHE A 34 5.775 52.557 90.340 1.00 0.00 C ATOM 476 O PHE A 34 6.705 53.161 89.846 1.00 0.00 O ATOM 477 CB PHE A 34 4.774 50.770 88.878 1.00 0.00 C ATOM 478 CG PHE A 34 5.602 50.958 87.620 1.00 0.00 C ATOM 479 CD1 PHE A 34 5.928 52.248 87.175 1.00 0.00 C ATOM 480 CD2 PHE A 34 6.038 49.840 86.891 1.00 0.00 C ATOM 481 CE1 PHE A 34 6.689 52.417 86.011 1.00 0.00 C ATOM 482 CE2 PHE A 34 6.798 50.013 85.729 1.00 0.00 C ATOM 483 CZ PHE A 34 7.124 51.301 85.290 1.00 0.00 C ATOM 0 H PHE A 34 4.101 49.901 91.114 1.00 0.00 H new ATOM 0 HA PHE A 34 6.610 50.595 90.014 1.00 0.00 H new ATOM 0 HB2 PHE A 34 4.378 49.755 88.910 1.00 0.00 H new ATOM 0 HB3 PHE A 34 3.918 51.445 88.860 1.00 0.00 H new ATOM 0 HD1 PHE A 34 5.592 53.111 87.730 1.00 0.00 H new ATOM 0 HD2 PHE A 34 5.786 48.845 87.228 1.00 0.00 H new ATOM 0 HE1 PHE A 34 6.940 53.411 85.670 1.00 0.00 H new ATOM 0 HE2 PHE A 34 7.133 49.152 85.170 1.00 0.00 H new ATOM 0 HZ PHE A 34 7.712 51.433 84.394 1.00 0.00 H new ATOM 493 N TYR A 35 4.873 53.183 91.064 1.00 0.00 N ATOM 494 CA TYR A 35 4.983 54.655 91.286 1.00 0.00 C ATOM 495 C TYR A 35 5.163 54.938 92.781 1.00 0.00 C ATOM 496 O TYR A 35 4.764 55.971 93.279 1.00 0.00 O ATOM 497 CB TYR A 35 3.706 55.345 90.795 1.00 0.00 C ATOM 498 CG TYR A 35 3.770 55.529 89.298 1.00 0.00 C ATOM 499 CD1 TYR A 35 3.784 54.409 88.457 1.00 0.00 C ATOM 500 CD2 TYR A 35 3.814 56.817 88.749 1.00 0.00 C ATOM 501 CE1 TYR A 35 3.842 54.577 87.068 1.00 0.00 C ATOM 502 CE2 TYR A 35 3.872 56.985 87.361 1.00 0.00 C ATOM 503 CZ TYR A 35 3.886 55.866 86.521 1.00 0.00 C ATOM 504 OH TYR A 35 3.944 56.033 85.152 1.00 0.00 O ATOM 0 H TYR A 35 4.070 52.736 91.507 1.00 0.00 H new ATOM 0 HA TYR A 35 5.842 55.037 90.735 1.00 0.00 H new ATOM 0 HB2 TYR A 35 2.834 54.748 91.061 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.592 56.312 91.285 1.00 0.00 H new ATOM 0 HD1 TYR A 35 3.750 53.416 88.880 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.803 57.681 89.397 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.853 53.714 86.419 1.00 0.00 H new ATOM 0 HE2 TYR A 35 3.906 57.978 86.938 1.00 0.00 H new ATOM 0 HH TYR A 35 3.968 56.989 84.940 1.00 0.00 H new ATOM 514 N CYS A 36 5.761 54.028 93.500 1.00 0.00 N ATOM 515 CA CYS A 36 5.970 54.247 94.961 1.00 0.00 C ATOM 516 C CYS A 36 4.653 54.678 95.612 1.00 0.00 C ATOM 517 O CYS A 36 4.620 55.580 96.425 1.00 0.00 O ATOM 518 CB CYS A 36 7.021 55.338 95.168 1.00 0.00 C ATOM 519 SG CYS A 36 8.520 54.906 94.253 1.00 0.00 S ATOM 0 H CYS A 36 6.114 53.142 93.140 1.00 0.00 H new ATOM 0 HA CYS A 36 6.312 53.319 95.419 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.637 56.299 94.826 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.247 55.445 96.229 1.00 0.00 H new ATOM 524 N ASP A 37 3.569 54.043 95.261 1.00 0.00 N ATOM 525 CA ASP A 37 2.257 54.420 95.861 1.00 0.00 C ATOM 526 C ASP A 37 1.802 53.326 96.829 1.00 0.00 C ATOM 527 O ASP A 37 0.636 53.208 97.145 1.00 0.00 O ATOM 528 CB ASP A 37 1.219 54.575 94.749 1.00 0.00 C ATOM 529 CG ASP A 37 0.889 53.198 94.167 1.00 0.00 C ATOM 530 OD1 ASP A 37 0.029 52.534 94.720 1.00 0.00 O ATOM 531 OD2 ASP A 37 1.504 52.832 93.179 1.00 0.00 O ATOM 0 H ASP A 37 3.534 53.280 94.585 1.00 0.00 H new ATOM 0 HA ASP A 37 2.362 55.361 96.401 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.316 55.042 95.142 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.603 55.230 93.967 1.00 0.00 H new ATOM 536 N ARG A 38 2.716 52.527 97.306 1.00 0.00 N ATOM 537 CA ARG A 38 2.343 51.449 98.250 1.00 0.00 C ATOM 538 C ARG A 38 3.270 51.509 99.458 1.00 0.00 C ATOM 539 O ARG A 38 4.139 52.354 99.554 1.00 0.00 O ATOM 540 CB ARG A 38 2.483 50.088 97.561 1.00 0.00 C ATOM 541 CG ARG A 38 1.312 49.185 97.960 1.00 0.00 C ATOM 542 CD ARG A 38 0.065 49.578 97.165 1.00 0.00 C ATOM 543 NE ARG A 38 -0.127 48.622 96.038 1.00 0.00 N ATOM 544 CZ ARG A 38 -1.207 47.891 95.979 1.00 0.00 C ATOM 545 NH1 ARG A 38 -1.262 46.754 96.620 1.00 0.00 N ATOM 546 NH2 ARG A 38 -2.234 48.296 95.283 1.00 0.00 N ATOM 0 H ARG A 38 3.709 52.579 97.078 1.00 0.00 H new ATOM 0 HA ARG A 38 1.309 51.580 98.570 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.503 50.218 96.479 1.00 0.00 H new ATOM 0 HB3 ARG A 38 3.427 49.622 97.843 1.00 0.00 H new ATOM 0 HG2 ARG A 38 1.563 48.142 97.769 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.118 49.276 99.029 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.810 49.572 97.814 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.170 50.593 96.781 1.00 0.00 H new ATOM 0 HE ARG A 38 0.585 48.539 95.313 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.461 46.437 97.167 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -2.106 46.183 96.574 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -2.194 49.185 94.784 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.077 47.724 95.238 1.00 0.00 H new ATOM 560 N CYS A 39 3.087 50.618 100.378 1.00 0.00 N ATOM 561 CA CYS A 39 3.941 50.602 101.596 1.00 0.00 C ATOM 562 C CYS A 39 4.645 49.239 101.687 1.00 0.00 C ATOM 563 O CYS A 39 4.044 48.213 101.439 1.00 0.00 O ATOM 564 CB CYS A 39 3.032 50.831 102.820 1.00 0.00 C ATOM 565 SG CYS A 39 2.973 52.601 103.210 1.00 0.00 S ATOM 0 H CYS A 39 2.375 49.889 100.343 1.00 0.00 H new ATOM 0 HA CYS A 39 4.699 51.384 101.559 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.028 50.460 102.615 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.410 50.272 103.676 1.00 0.00 H new ATOM 570 N LYS A 40 5.916 49.209 102.017 1.00 0.00 N ATOM 571 CA LYS A 40 6.625 47.899 102.087 1.00 0.00 C ATOM 572 C LYS A 40 5.889 46.962 103.046 1.00 0.00 C ATOM 573 O LYS A 40 5.436 47.357 104.101 1.00 0.00 O ATOM 574 CB LYS A 40 8.049 48.124 102.598 1.00 0.00 C ATOM 575 CG LYS A 40 8.686 46.777 102.950 1.00 0.00 C ATOM 576 CD LYS A 40 10.198 46.952 103.118 1.00 0.00 C ATOM 577 CE LYS A 40 10.866 46.989 101.742 1.00 0.00 C ATOM 578 NZ LYS A 40 11.980 47.978 101.757 1.00 0.00 N ATOM 0 H LYS A 40 6.484 50.027 102.238 1.00 0.00 H new ATOM 0 HA LYS A 40 6.653 47.450 101.094 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.643 48.631 101.838 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.034 48.771 103.475 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.251 46.387 103.870 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.479 46.049 102.165 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.410 47.873 103.661 1.00 0.00 H new ATOM 0 HD3 LYS A 40 10.606 46.132 103.710 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.246 46.001 101.484 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.136 47.259 100.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 12.434 48.003 100.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.604 48.921 101.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 12.680 47.701 102.475 1.00 0.00 H new ATOM 592 N GLU A 41 5.764 45.718 102.671 1.00 0.00 N ATOM 593 CA GLU A 41 5.054 44.731 103.532 1.00 0.00 C ATOM 594 C GLU A 41 5.774 44.603 104.877 1.00 0.00 C ATOM 595 O GLU A 41 6.976 44.439 104.934 1.00 0.00 O ATOM 596 CB GLU A 41 5.040 43.367 102.838 1.00 0.00 C ATOM 597 CG GLU A 41 6.467 42.980 102.443 1.00 0.00 C ATOM 598 CD GLU A 41 6.543 41.469 102.212 1.00 0.00 C ATOM 599 OE1 GLU A 41 5.932 40.742 102.977 1.00 0.00 O ATOM 600 OE2 GLU A 41 7.213 41.068 101.276 1.00 0.00 O ATOM 0 H GLU A 41 6.127 45.340 101.796 1.00 0.00 H new ATOM 0 HA GLU A 41 4.032 45.071 103.699 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.618 42.613 103.503 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.404 43.404 101.954 1.00 0.00 H new ATOM 0 HG2 GLU A 41 6.762 43.512 101.538 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.165 43.274 103.227 1.00 0.00 H new ATOM 607 N GLY A 42 5.057 44.690 105.964 1.00 0.00 N ATOM 608 CA GLY A 42 5.712 44.589 107.293 1.00 0.00 C ATOM 609 C GLY A 42 5.375 45.855 108.046 1.00 0.00 C ATOM 610 O GLY A 42 5.152 45.854 109.240 1.00 0.00 O ATOM 0 H GLY A 42 4.046 44.827 105.986 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.356 43.712 107.833 1.00 0.00 H new ATOM 0 HA3 GLY A 42 6.791 44.480 107.184 1.00 0.00 H new ATOM 614 N PHE A 43 5.290 46.936 107.333 1.00 0.00 N ATOM 615 CA PHE A 43 4.912 48.208 107.970 1.00 0.00 C ATOM 616 C PHE A 43 3.801 48.844 107.153 1.00 0.00 C ATOM 617 O PHE A 43 3.869 48.954 105.945 1.00 0.00 O ATOM 618 CB PHE A 43 6.090 49.159 108.035 1.00 0.00 C ATOM 619 CG PHE A 43 7.330 48.411 108.463 1.00 0.00 C ATOM 620 CD1 PHE A 43 7.358 47.744 109.693 1.00 0.00 C ATOM 621 CD2 PHE A 43 8.452 48.386 107.627 1.00 0.00 C ATOM 622 CE1 PHE A 43 8.509 47.052 110.088 1.00 0.00 C ATOM 623 CE2 PHE A 43 9.603 47.693 108.021 1.00 0.00 C ATOM 624 CZ PHE A 43 9.632 47.027 109.251 1.00 0.00 C ATOM 0 H PHE A 43 5.468 46.988 106.330 1.00 0.00 H new ATOM 0 HA PHE A 43 4.580 48.008 108.989 1.00 0.00 H new ATOM 0 HB2 PHE A 43 6.251 49.620 107.060 1.00 0.00 H new ATOM 0 HB3 PHE A 43 5.880 49.965 108.738 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.492 47.763 110.337 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.430 48.901 106.678 1.00 0.00 H new ATOM 0 HE1 PHE A 43 8.531 46.538 111.037 1.00 0.00 H new ATOM 0 HE2 PHE A 43 10.469 47.673 107.375 1.00 0.00 H new ATOM 0 HZ PHE A 43 10.520 46.493 109.555 1.00 0.00 H new ATOM 634 N PHE A 44 2.786 49.257 107.821 1.00 0.00 N ATOM 635 CA PHE A 44 1.629 49.900 107.134 1.00 0.00 C ATOM 636 C PHE A 44 1.669 51.405 107.393 1.00 0.00 C ATOM 637 O PHE A 44 2.547 51.896 108.065 1.00 0.00 O ATOM 638 CB PHE A 44 0.323 49.320 107.680 1.00 0.00 C ATOM 639 CG PHE A 44 0.517 47.861 108.022 1.00 0.00 C ATOM 640 CD1 PHE A 44 0.454 46.892 107.013 1.00 0.00 C ATOM 641 CD2 PHE A 44 0.758 47.475 109.347 1.00 0.00 C ATOM 642 CE1 PHE A 44 0.631 45.539 107.329 1.00 0.00 C ATOM 643 CE2 PHE A 44 0.937 46.122 109.662 1.00 0.00 C ATOM 644 CZ PHE A 44 0.873 45.154 108.653 1.00 0.00 C ATOM 0 H PHE A 44 2.694 49.181 108.834 1.00 0.00 H new ATOM 0 HA PHE A 44 1.685 49.710 106.062 1.00 0.00 H new ATOM 0 HB2 PHE A 44 0.011 49.873 108.566 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -0.471 49.428 106.941 1.00 0.00 H new ATOM 0 HD1 PHE A 44 0.269 47.188 105.991 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.806 48.221 110.126 1.00 0.00 H new ATOM 0 HE1 PHE A 44 0.581 44.792 106.551 1.00 0.00 H new ATOM 0 HE2 PHE A 44 1.124 45.826 110.683 1.00 0.00 H new ATOM 0 HZ PHE A 44 1.010 44.111 108.896 1.00 0.00 H new ATOM 654 N GLY A 45 0.730 52.144 106.871 1.00 0.00 N ATOM 655 CA GLY A 45 0.741 53.616 107.104 1.00 0.00 C ATOM 656 C GLY A 45 0.531 54.352 105.784 1.00 0.00 C ATOM 657 O GLY A 45 -0.192 53.906 104.916 1.00 0.00 O ATOM 0 H GLY A 45 -0.039 51.797 106.298 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.044 53.887 107.810 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.689 53.915 107.550 1.00 0.00 H new ATOM 661 N ASN A 46 1.159 55.481 105.633 1.00 0.00 N ATOM 662 CA ASN A 46 1.001 56.259 104.370 1.00 0.00 C ATOM 663 C ASN A 46 2.367 56.395 103.682 1.00 0.00 C ATOM 664 O ASN A 46 3.245 57.064 104.191 1.00 0.00 O ATOM 665 CB ASN A 46 0.447 57.649 104.701 1.00 0.00 C ATOM 666 CG ASN A 46 -0.975 57.513 105.254 1.00 0.00 C ATOM 667 OD1 ASN A 46 -1.187 57.600 106.447 1.00 0.00 O ATOM 668 ND2 ASN A 46 -1.965 57.302 104.429 1.00 0.00 N ATOM 0 H ASN A 46 1.776 55.902 106.328 1.00 0.00 H new ATOM 0 HA ASN A 46 0.311 55.743 103.702 1.00 0.00 H new ATOM 0 HB2 ASN A 46 1.087 58.143 105.432 1.00 0.00 H new ATOM 0 HB3 ASN A 46 0.443 58.273 103.807 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.916 57.210 104.786 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -1.787 57.229 103.427 1.00 0.00 H new ATOM 675 N PRO A 47 2.514 55.749 102.548 1.00 0.00 N ATOM 676 CA PRO A 47 3.774 55.777 101.781 1.00 0.00 C ATOM 677 C PRO A 47 3.900 57.084 100.993 1.00 0.00 C ATOM 678 O PRO A 47 4.988 57.557 100.729 1.00 0.00 O ATOM 679 CB PRO A 47 3.643 54.583 100.832 1.00 0.00 C ATOM 680 CG PRO A 47 2.128 54.295 100.700 1.00 0.00 C ATOM 681 CD PRO A 47 1.448 54.937 101.924 1.00 0.00 C ATOM 0 HA PRO A 47 4.659 55.721 102.415 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.082 54.809 99.860 1.00 0.00 H new ATOM 0 HB3 PRO A 47 4.171 53.714 101.225 1.00 0.00 H new ATOM 0 HG2 PRO A 47 1.734 54.714 99.774 1.00 0.00 H new ATOM 0 HG3 PRO A 47 1.939 53.222 100.671 1.00 0.00 H new ATOM 0 HD2 PRO A 47 0.599 55.554 101.630 1.00 0.00 H new ATOM 0 HD3 PRO A 47 1.070 54.181 102.612 1.00 0.00 H new ATOM 689 N LEU A 48 2.797 57.668 100.609 1.00 0.00 N ATOM 690 CA LEU A 48 2.861 58.938 99.833 1.00 0.00 C ATOM 691 C LEU A 48 2.314 60.094 100.675 1.00 0.00 C ATOM 692 O LEU A 48 1.551 60.910 100.196 1.00 0.00 O ATOM 693 CB LEU A 48 2.023 58.802 98.561 1.00 0.00 C ATOM 694 CG LEU A 48 2.814 59.350 97.373 1.00 0.00 C ATOM 695 CD1 LEU A 48 1.915 59.395 96.137 1.00 0.00 C ATOM 696 CD2 LEU A 48 3.302 60.763 97.700 1.00 0.00 C ATOM 0 H LEU A 48 1.857 57.321 100.799 1.00 0.00 H new ATOM 0 HA LEU A 48 3.899 59.142 99.571 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.767 57.756 98.391 1.00 0.00 H new ATOM 0 HB3 LEU A 48 1.085 59.346 98.670 1.00 0.00 H new ATOM 0 HG LEU A 48 3.669 58.704 97.175 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.480 59.786 95.290 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.564 58.389 95.906 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.060 60.042 96.332 1.00 0.00 H new ATOM 0 HD21 LEU A 48 3.867 61.158 96.855 1.00 0.00 H new ATOM 0 HD22 LEU A 48 2.445 61.407 97.896 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.942 60.732 98.582 1.00 0.00 H new ATOM 708 N ALA A 49 2.698 60.182 101.920 1.00 0.00 N ATOM 709 CA ALA A 49 2.198 61.296 102.770 1.00 0.00 C ATOM 710 C ALA A 49 3.139 62.491 102.622 1.00 0.00 C ATOM 711 O ALA A 49 4.304 62.324 102.319 1.00 0.00 O ATOM 712 CB ALA A 49 2.168 60.845 104.232 1.00 0.00 C ATOM 0 H ALA A 49 3.334 59.532 102.382 1.00 0.00 H new ATOM 0 HA ALA A 49 1.192 61.578 102.460 1.00 0.00 H new ATOM 0 HB1 ALA A 49 1.802 61.660 104.857 1.00 0.00 H new ATOM 0 HB2 ALA A 49 1.507 59.984 104.334 1.00 0.00 H new ATOM 0 HB3 ALA A 49 3.174 60.569 104.548 1.00 0.00 H new ATOM 718 N PRO A 50 2.609 63.665 102.847 1.00 0.00 N ATOM 719 CA PRO A 50 3.392 64.905 102.750 1.00 0.00 C ATOM 720 C PRO A 50 4.333 64.987 103.945 1.00 0.00 C ATOM 721 O PRO A 50 5.424 65.514 103.863 1.00 0.00 O ATOM 722 CB PRO A 50 2.329 66.009 102.782 1.00 0.00 C ATOM 723 CG PRO A 50 1.077 65.385 103.440 1.00 0.00 C ATOM 724 CD PRO A 50 1.196 63.863 103.234 1.00 0.00 C ATOM 0 HA PRO A 50 4.015 64.976 101.858 1.00 0.00 H new ATOM 0 HB2 PRO A 50 2.679 66.870 103.351 1.00 0.00 H new ATOM 0 HB3 PRO A 50 2.104 66.362 101.776 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.031 65.632 104.501 1.00 0.00 H new ATOM 0 HG3 PRO A 50 0.165 65.769 102.983 1.00 0.00 H new ATOM 0 HD2 PRO A 50 0.951 63.316 104.145 1.00 0.00 H new ATOM 0 HD3 PRO A 50 0.516 63.511 102.458 1.00 0.00 H new ATOM 732 N ASN A 51 3.917 64.440 105.049 1.00 0.00 N ATOM 733 CA ASN A 51 4.782 64.449 106.257 1.00 0.00 C ATOM 734 C ASN A 51 5.425 63.066 106.410 1.00 0.00 C ATOM 735 O ASN A 51 4.770 62.063 106.205 1.00 0.00 O ATOM 736 CB ASN A 51 3.938 64.760 107.495 1.00 0.00 C ATOM 737 CG ASN A 51 4.268 66.169 107.994 1.00 0.00 C ATOM 738 OD1 ASN A 51 4.770 66.337 109.088 1.00 0.00 O ATOM 739 ND2 ASN A 51 4.005 67.196 107.232 1.00 0.00 N ATOM 0 H ASN A 51 3.012 63.985 105.167 1.00 0.00 H new ATOM 0 HA ASN A 51 5.554 65.211 106.153 1.00 0.00 H new ATOM 0 HB2 ASN A 51 2.878 64.687 107.254 1.00 0.00 H new ATOM 0 HB3 ASN A 51 4.138 64.029 108.278 1.00 0.00 H new ATOM 0 HD21 ASN A 51 4.221 68.139 107.555 1.00 0.00 H new ATOM 0 HD22 ASN A 51 3.584 67.055 106.314 1.00 0.00 H new ATOM 746 N PRO A 52 6.680 63.043 106.775 1.00 0.00 N ATOM 747 CA PRO A 52 7.414 61.782 106.969 1.00 0.00 C ATOM 748 C PRO A 52 6.980 61.122 108.290 1.00 0.00 C ATOM 749 O PRO A 52 7.472 60.077 108.657 1.00 0.00 O ATOM 750 CB PRO A 52 8.880 62.223 107.025 1.00 0.00 C ATOM 751 CG PRO A 52 8.870 63.717 107.417 1.00 0.00 C ATOM 752 CD PRO A 52 7.479 64.260 107.035 1.00 0.00 C ATOM 0 HA PRO A 52 7.233 61.047 106.185 1.00 0.00 H new ATOM 0 HB2 PRO A 52 9.435 61.634 107.754 1.00 0.00 H new ATOM 0 HB3 PRO A 52 9.367 62.078 106.061 1.00 0.00 H new ATOM 0 HG2 PRO A 52 9.055 63.839 108.484 1.00 0.00 H new ATOM 0 HG3 PRO A 52 9.656 64.261 106.893 1.00 0.00 H new ATOM 0 HD2 PRO A 52 7.048 64.856 107.840 1.00 0.00 H new ATOM 0 HD3 PRO A 52 7.528 64.901 106.155 1.00 0.00 H new ATOM 760 N ALA A 53 6.060 61.723 109.015 1.00 0.00 N ATOM 761 CA ALA A 53 5.611 61.107 110.297 1.00 0.00 C ATOM 762 C ALA A 53 4.530 60.063 110.004 1.00 0.00 C ATOM 763 O ALA A 53 4.184 59.259 110.848 1.00 0.00 O ATOM 764 CB ALA A 53 5.037 62.191 111.213 1.00 0.00 C ATOM 0 H ALA A 53 5.608 62.605 108.772 1.00 0.00 H new ATOM 0 HA ALA A 53 6.459 60.630 110.789 1.00 0.00 H new ATOM 0 HB1 ALA A 53 4.709 61.740 112.150 1.00 0.00 H new ATOM 0 HB2 ALA A 53 5.804 62.937 111.419 1.00 0.00 H new ATOM 0 HB3 ALA A 53 4.188 62.669 110.724 1.00 0.00 H new ATOM 770 N ASP A 54 3.995 60.069 108.814 1.00 0.00 N ATOM 771 CA ASP A 54 2.936 59.081 108.460 1.00 0.00 C ATOM 772 C ASP A 54 3.492 58.089 107.434 1.00 0.00 C ATOM 773 O ASP A 54 2.822 57.715 106.493 1.00 0.00 O ATOM 774 CB ASP A 54 1.739 59.820 107.857 1.00 0.00 C ATOM 775 CG ASP A 54 1.503 61.122 108.626 1.00 0.00 C ATOM 776 OD1 ASP A 54 1.541 61.080 109.845 1.00 0.00 O ATOM 777 OD2 ASP A 54 1.290 62.137 107.984 1.00 0.00 O ATOM 0 H ASP A 54 4.247 60.718 108.069 1.00 0.00 H new ATOM 0 HA ASP A 54 2.621 58.543 109.354 1.00 0.00 H new ATOM 0 HB2 ASP A 54 1.923 60.035 106.804 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.849 59.192 107.903 1.00 0.00 H new ATOM 782 N LYS A 55 4.717 57.670 107.600 1.00 0.00 N ATOM 783 CA LYS A 55 5.317 56.717 106.623 1.00 0.00 C ATOM 784 C LYS A 55 4.646 55.349 106.782 1.00 0.00 C ATOM 785 O LYS A 55 3.535 55.240 107.271 1.00 0.00 O ATOM 786 CB LYS A 55 6.810 56.553 106.920 1.00 0.00 C ATOM 787 CG LYS A 55 7.396 57.869 107.409 1.00 0.00 C ATOM 788 CD LYS A 55 8.636 58.223 106.585 1.00 0.00 C ATOM 789 CE LYS A 55 9.887 58.052 107.450 1.00 0.00 C ATOM 790 NZ LYS A 55 10.942 57.346 106.667 1.00 0.00 N ATOM 0 H LYS A 55 5.328 57.946 108.369 1.00 0.00 H new ATOM 0 HA LYS A 55 5.174 57.100 105.612 1.00 0.00 H new ATOM 0 HB2 LYS A 55 6.955 55.779 107.674 1.00 0.00 H new ATOM 0 HB3 LYS A 55 7.333 56.225 106.022 1.00 0.00 H new ATOM 0 HG2 LYS A 55 6.653 58.662 107.324 1.00 0.00 H new ATOM 0 HG3 LYS A 55 7.659 57.791 108.464 1.00 0.00 H new ATOM 0 HD2 LYS A 55 8.698 57.581 105.706 1.00 0.00 H new ATOM 0 HD3 LYS A 55 8.566 59.250 106.226 1.00 0.00 H new ATOM 0 HE2 LYS A 55 10.252 59.026 107.776 1.00 0.00 H new ATOM 0 HE3 LYS A 55 9.646 57.485 108.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 11.708 57.050 107.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 10.531 56.509 106.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 11.324 57.987 105.942 1.00 0.00 H new ATOM 804 N CYS A 56 5.331 54.304 106.398 1.00 0.00 N ATOM 805 CA CYS A 56 4.768 52.934 106.551 1.00 0.00 C ATOM 806 C CYS A 56 5.407 52.284 107.784 1.00 0.00 C ATOM 807 O CYS A 56 6.445 51.660 107.692 1.00 0.00 O ATOM 808 CB CYS A 56 5.092 52.087 105.314 1.00 0.00 C ATOM 809 SG CYS A 56 4.845 53.065 103.811 1.00 0.00 S ATOM 0 H CYS A 56 6.262 54.343 105.983 1.00 0.00 H new ATOM 0 HA CYS A 56 3.686 52.994 106.664 1.00 0.00 H new ATOM 0 HB2 CYS A 56 6.123 51.736 105.364 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.455 51.203 105.291 1.00 0.00 H new ATOM 814 N LYS A 57 4.813 52.434 108.938 1.00 0.00 N ATOM 815 CA LYS A 57 5.405 51.827 110.165 1.00 0.00 C ATOM 816 C LYS A 57 4.467 50.747 110.706 1.00 0.00 C ATOM 817 O LYS A 57 3.393 50.526 110.185 1.00 0.00 O ATOM 818 CB LYS A 57 5.601 52.914 111.226 1.00 0.00 C ATOM 819 CG LYS A 57 6.881 53.698 110.930 1.00 0.00 C ATOM 820 CD LYS A 57 6.523 55.043 110.290 1.00 0.00 C ATOM 821 CE LYS A 57 6.369 56.105 111.382 1.00 0.00 C ATOM 822 NZ LYS A 57 5.061 56.801 111.216 1.00 0.00 N ATOM 0 H LYS A 57 3.945 52.950 109.084 1.00 0.00 H new ATOM 0 HA LYS A 57 6.368 51.379 109.921 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.744 53.587 111.233 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.660 52.463 112.216 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.442 53.860 111.851 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.524 53.125 110.262 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.300 55.341 109.586 1.00 0.00 H new ATOM 0 HD3 LYS A 57 5.597 54.953 109.723 1.00 0.00 H new ATOM 0 HE2 LYS A 57 6.424 55.640 112.367 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.186 56.824 111.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 5.220 57.826 111.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 4.595 56.463 110.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 4.454 56.600 112.036 1.00 0.00 H new ATOM 836 N ALA A 58 4.864 50.070 111.751 1.00 0.00 N ATOM 837 CA ALA A 58 3.998 49.002 112.327 1.00 0.00 C ATOM 838 C ALA A 58 2.868 49.639 113.138 1.00 0.00 C ATOM 839 O ALA A 58 2.476 49.051 114.133 1.00 0.00 O ATOM 840 CB ALA A 58 4.834 48.101 113.239 1.00 0.00 C ATOM 841 OXT ALA A 58 2.414 50.703 112.752 1.00 0.00 O ATOM 0 H ALA A 58 5.753 50.212 112.231 1.00 0.00 H new ATOM 0 HA ALA A 58 3.573 48.407 111.518 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.200 47.320 113.660 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.637 47.644 112.661 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.261 48.696 114.046 1.00 0.00 H new