USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 347 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 8 ASN : amide:sc= 0.37 K(o=0.76,f=-1) USER MOD Set 1.2: A 11 SER OG : rot -155:sc= 0.393 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0429 USER MOD Single : A 9 THR OG1 : rot -77:sc= 0.0947 USER MOD Single : A 15 TYR OH : rot 30:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 167:sc= 1.12 (180deg=0.547) USER MOD Single : A 18 TYR OH : rot 30:sc= -0.0112 USER MOD Single : A 21 GLN : amide:sc= -0.37! C(o=-0.37!,f=-5!) USER MOD Single : A 28 SER OG : rot 19:sc= 0.803 USER MOD Single : A 38 SER OG : rot -160:sc= -0.786 USER MOD Single : A 39 GLN : amide:sc= -0.351 X(o=-0.35,f=-0.0073) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= -0.0213 X(o=-0.021,f=-0.28) USER MOD Single : A 65 ASN : amide:sc= 0.362 K(o=0.36,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 14 N ALA A 2 13.241 6.781 3.433 1.00 0.00 N ATOM 15 CA ALA A 2 12.818 6.964 2.054 1.00 0.00 C ATOM 16 C ALA A 2 13.217 5.770 1.198 1.00 0.00 C ATOM 17 O ALA A 2 14.387 5.385 1.148 1.00 0.00 O ATOM 18 CB ALA A 2 13.408 8.244 1.485 1.00 0.00 C ATOM 0 HA ALA A 2 11.731 7.043 2.040 1.00 0.00 H new ATOM 0 HB1 ALA A 2 13.082 8.367 0.452 1.00 0.00 H new ATOM 0 HB2 ALA A 2 13.069 9.095 2.076 1.00 0.00 H new ATOM 0 HB3 ALA A 2 14.496 8.189 1.518 1.00 0.00 H new ATOM 24 N THR A 3 12.233 5.180 0.544 1.00 0.00 N ATOM 25 CA THR A 3 12.469 4.078 -0.370 1.00 0.00 C ATOM 26 C THR A 3 11.713 4.312 -1.673 1.00 0.00 C ATOM 27 O THR A 3 10.594 4.832 -1.658 1.00 0.00 O ATOM 28 CB THR A 3 12.028 2.739 0.250 1.00 0.00 C ATOM 29 OG1 THR A 3 11.853 2.892 1.667 1.00 0.00 O ATOM 30 CG2 THR A 3 13.052 1.646 -0.029 1.00 0.00 C ATOM 0 H THR A 3 11.253 5.449 0.631 1.00 0.00 H new ATOM 0 HA THR A 3 13.539 4.029 -0.571 1.00 0.00 H new ATOM 0 HB THR A 3 11.081 2.446 -0.204 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.571 2.038 2.056 1.00 0.00 H new ATOM 0 HG21 THR A 3 12.717 0.711 0.419 1.00 0.00 H new ATOM 0 HG22 THR A 3 13.159 1.514 -1.106 1.00 0.00 H new ATOM 0 HG23 THR A 3 14.013 1.930 0.399 1.00 0.00 H new ATOM 38 N THR A 4 12.321 3.934 -2.791 1.00 0.00 N ATOM 39 CA THR A 4 11.708 4.124 -4.096 1.00 0.00 C ATOM 40 C THR A 4 10.637 3.066 -4.343 1.00 0.00 C ATOM 41 O THR A 4 10.894 1.865 -4.235 1.00 0.00 O ATOM 42 CB THR A 4 12.770 4.058 -5.209 1.00 0.00 C ATOM 43 OG1 THR A 4 14.066 4.331 -4.651 1.00 0.00 O ATOM 44 CG2 THR A 4 12.457 5.057 -6.315 1.00 0.00 C ATOM 0 H THR A 4 13.240 3.493 -2.818 1.00 0.00 H new ATOM 0 HA THR A 4 11.243 5.110 -4.110 1.00 0.00 H new ATOM 0 HB THR A 4 12.763 3.058 -5.642 1.00 0.00 H new ATOM 0 HG1 THR A 4 14.743 4.287 -5.359 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.220 4.993 -7.090 1.00 0.00 H new ATOM 0 HG22 THR A 4 11.482 4.829 -6.746 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.444 6.065 -5.901 1.00 0.00 H new ATOM 52 N ILE A 5 9.433 3.523 -4.654 1.00 0.00 N ATOM 53 CA ILE A 5 8.294 2.634 -4.790 1.00 0.00 C ATOM 54 C ILE A 5 8.140 2.114 -6.215 1.00 0.00 C ATOM 55 O ILE A 5 8.108 2.887 -7.176 1.00 0.00 O ATOM 56 CB ILE A 5 6.982 3.328 -4.372 1.00 0.00 C ATOM 57 CG1 ILE A 5 7.073 3.836 -2.933 1.00 0.00 C ATOM 58 CG2 ILE A 5 5.810 2.371 -4.527 1.00 0.00 C ATOM 59 CD1 ILE A 5 6.116 4.968 -2.631 1.00 0.00 C ATOM 0 H ILE A 5 9.222 4.507 -4.817 1.00 0.00 H new ATOM 0 HA ILE A 5 8.489 1.792 -4.125 1.00 0.00 H new ATOM 0 HB ILE A 5 6.821 4.186 -5.025 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.873 3.010 -2.251 1.00 0.00 H new ATOM 0 HG13 ILE A 5 8.092 4.170 -2.738 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.889 2.872 -4.229 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.732 2.057 -5.568 1.00 0.00 H new ATOM 0 HG23 ILE A 5 5.968 1.497 -3.895 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.235 5.278 -1.593 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.330 5.811 -3.288 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.092 4.632 -2.794 1.00 0.00 H new ATOM 71 N GLY A 6 8.056 0.798 -6.328 1.00 0.00 N ATOM 72 CA GLY A 6 7.697 0.166 -7.577 1.00 0.00 C ATOM 73 C GLY A 6 6.526 -0.774 -7.368 1.00 0.00 C ATOM 74 O GLY A 6 6.564 -1.592 -6.451 1.00 0.00 O ATOM 0 H GLY A 6 8.234 0.148 -5.562 1.00 0.00 H new ATOM 0 HA2 GLY A 6 7.437 0.924 -8.316 1.00 0.00 H new ATOM 0 HA3 GLY A 6 8.550 -0.385 -7.973 1.00 0.00 H new ATOM 78 N PRO A 7 5.459 -0.651 -8.179 1.00 0.00 N ATOM 79 CA PRO A 7 4.237 -1.465 -8.058 1.00 0.00 C ATOM 80 C PRO A 7 4.489 -2.954 -7.809 1.00 0.00 C ATOM 81 O PRO A 7 3.770 -3.586 -7.038 1.00 0.00 O ATOM 82 CB PRO A 7 3.560 -1.273 -9.411 1.00 0.00 C ATOM 83 CG PRO A 7 3.976 0.085 -9.851 1.00 0.00 C ATOM 84 CD PRO A 7 5.352 0.323 -9.279 1.00 0.00 C ATOM 0 HA PRO A 7 3.649 -1.150 -7.196 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.876 -2.035 -10.124 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.476 -1.347 -9.326 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.992 0.151 -10.939 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.273 0.839 -9.496 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.128 0.165 -10.028 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.462 1.346 -8.918 1.00 0.00 H new ATOM 92 N ASN A 8 5.516 -3.508 -8.441 1.00 0.00 N ATOM 93 CA ASN A 8 5.759 -4.944 -8.366 1.00 0.00 C ATOM 94 C ASN A 8 6.594 -5.329 -7.149 1.00 0.00 C ATOM 95 O ASN A 8 7.387 -6.273 -7.199 1.00 0.00 O ATOM 96 CB ASN A 8 6.428 -5.444 -9.644 1.00 0.00 C ATOM 97 CG ASN A 8 5.967 -6.840 -10.016 1.00 0.00 C ATOM 98 OD1 ASN A 8 4.783 -7.168 -9.900 1.00 0.00 O ATOM 99 ND2 ASN A 8 6.893 -7.676 -10.456 1.00 0.00 N ATOM 0 H ASN A 8 6.189 -2.991 -9.007 1.00 0.00 H new ATOM 0 HA ASN A 8 4.787 -5.425 -8.258 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.206 -4.759 -10.462 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.510 -5.442 -9.512 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.638 -8.630 -10.713 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.862 -7.367 -10.538 1.00 0.00 H new ATOM 106 N THR A 9 6.417 -4.606 -6.055 1.00 0.00 N ATOM 107 CA THR A 9 7.034 -4.987 -4.798 1.00 0.00 C ATOM 108 C THR A 9 6.280 -6.174 -4.215 1.00 0.00 C ATOM 109 O THR A 9 6.869 -7.167 -3.791 1.00 0.00 O ATOM 110 CB THR A 9 7.015 -3.823 -3.796 1.00 0.00 C ATOM 111 OG1 THR A 9 6.057 -2.843 -4.216 1.00 0.00 O ATOM 112 CG2 THR A 9 8.388 -3.181 -3.676 1.00 0.00 C ATOM 0 H THR A 9 5.854 -3.757 -6.013 1.00 0.00 H new ATOM 0 HA THR A 9 8.074 -5.255 -4.986 1.00 0.00 H new ATOM 0 HB THR A 9 6.736 -4.216 -2.818 1.00 0.00 H new ATOM 0 HG1 THR A 9 6.428 -2.320 -4.957 1.00 0.00 H new ATOM 0 HG21 THR A 9 8.345 -2.360 -2.960 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.108 -3.924 -3.333 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.697 -2.798 -4.649 1.00 0.00 H new ATOM 120 N CYS A 10 4.963 -6.067 -4.241 1.00 0.00 N ATOM 121 CA CYS A 10 4.086 -7.144 -3.819 1.00 0.00 C ATOM 122 C CYS A 10 3.003 -7.344 -4.868 1.00 0.00 C ATOM 123 O CYS A 10 2.509 -6.376 -5.449 1.00 0.00 O ATOM 124 CB CYS A 10 3.472 -6.828 -2.455 1.00 0.00 C ATOM 125 SG CYS A 10 4.439 -7.467 -1.047 1.00 0.00 S ATOM 0 H CYS A 10 4.472 -5.230 -4.556 1.00 0.00 H new ATOM 0 HA CYS A 10 4.660 -8.065 -3.720 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.371 -5.747 -2.354 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.467 -7.247 -2.414 1.00 0.00 H new ATOM 130 N SER A 11 2.645 -8.598 -5.120 1.00 0.00 N ATOM 131 CA SER A 11 1.691 -8.928 -6.172 1.00 0.00 C ATOM 132 C SER A 11 1.171 -10.341 -5.961 1.00 0.00 C ATOM 133 O SER A 11 0.608 -10.958 -6.863 1.00 0.00 O ATOM 134 CB SER A 11 2.348 -8.813 -7.558 1.00 0.00 C ATOM 135 OG SER A 11 3.740 -8.532 -7.460 1.00 0.00 O ATOM 0 H SER A 11 3.002 -9.405 -4.608 1.00 0.00 H new ATOM 0 HA SER A 11 0.861 -8.223 -6.126 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.202 -9.743 -8.108 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.857 -8.025 -8.129 1.00 0.00 H new ATOM 0 HG SER A 11 4.042 -8.087 -8.279 1.00 0.00 H new ATOM 141 N ILE A 12 1.367 -10.840 -4.751 1.00 0.00 N ATOM 142 CA ILE A 12 0.991 -12.202 -4.414 1.00 0.00 C ATOM 143 C ILE A 12 -0.502 -12.303 -4.142 1.00 0.00 C ATOM 144 O ILE A 12 -1.290 -12.627 -5.027 1.00 0.00 O ATOM 145 CB ILE A 12 1.762 -12.711 -3.174 1.00 0.00 C ATOM 146 CG1 ILE A 12 2.259 -11.536 -2.324 1.00 0.00 C ATOM 147 CG2 ILE A 12 2.925 -13.597 -3.599 1.00 0.00 C ATOM 148 CD1 ILE A 12 3.055 -11.958 -1.110 1.00 0.00 C ATOM 0 H ILE A 12 1.787 -10.318 -3.982 1.00 0.00 H new ATOM 0 HA ILE A 12 1.248 -12.823 -5.272 1.00 0.00 H new ATOM 0 HB ILE A 12 1.080 -13.305 -2.565 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.876 -10.886 -2.944 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.402 -10.946 -1.999 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.458 -13.947 -2.715 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.545 -14.453 -4.157 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.606 -13.026 -4.230 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.373 -11.074 -0.558 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.435 -12.583 -0.468 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.932 -12.522 -1.428 1.00 0.00 H new ATOM 160 N ASP A 13 -0.882 -11.993 -2.920 1.00 0.00 N ATOM 161 CA ASP A 13 -2.254 -12.167 -2.473 1.00 0.00 C ATOM 162 C ASP A 13 -3.016 -10.847 -2.496 1.00 0.00 C ATOM 163 O ASP A 13 -3.605 -10.447 -1.494 1.00 0.00 O ATOM 164 CB ASP A 13 -2.243 -12.738 -1.063 1.00 0.00 C ATOM 165 CG ASP A 13 -3.415 -13.664 -0.802 1.00 0.00 C ATOM 166 OD1 ASP A 13 -4.196 -13.919 -1.746 1.00 0.00 O ATOM 167 OD2 ASP A 13 -3.561 -14.147 0.337 1.00 0.00 O ATOM 0 H ASP A 13 -0.255 -11.615 -2.210 1.00 0.00 H new ATOM 0 HA ASP A 13 -2.761 -12.853 -3.152 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -1.312 -13.281 -0.902 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.263 -11.920 -0.343 1.00 0.00 H new ATOM 172 N ASP A 14 -3.004 -10.184 -3.653 1.00 0.00 N ATOM 173 CA ASP A 14 -3.594 -8.844 -3.803 1.00 0.00 C ATOM 174 C ASP A 14 -2.863 -7.843 -2.913 1.00 0.00 C ATOM 175 O ASP A 14 -3.388 -6.788 -2.561 1.00 0.00 O ATOM 176 CB ASP A 14 -5.096 -8.837 -3.480 1.00 0.00 C ATOM 177 CG ASP A 14 -5.789 -7.593 -4.006 1.00 0.00 C ATOM 178 OD1 ASP A 14 -5.761 -7.369 -5.232 1.00 0.00 O ATOM 179 OD2 ASP A 14 -6.355 -6.823 -3.196 1.00 0.00 O ATOM 0 H ASP A 14 -2.590 -10.553 -4.509 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.480 -8.553 -4.847 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.563 -9.722 -3.913 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.234 -8.899 -2.401 1.00 0.00 H new ATOM 184 N TYR A 15 -1.643 -8.193 -2.553 1.00 0.00 N ATOM 185 CA TYR A 15 -0.816 -7.333 -1.730 1.00 0.00 C ATOM 186 C TYR A 15 -0.180 -6.261 -2.597 1.00 0.00 C ATOM 187 O TYR A 15 0.383 -6.566 -3.642 1.00 0.00 O ATOM 188 CB TYR A 15 0.264 -8.156 -1.027 1.00 0.00 C ATOM 189 CG TYR A 15 -0.185 -8.753 0.286 1.00 0.00 C ATOM 190 CD1 TYR A 15 -1.405 -9.409 0.398 1.00 0.00 C ATOM 191 CD2 TYR A 15 0.611 -8.667 1.415 1.00 0.00 C ATOM 192 CE1 TYR A 15 -1.817 -9.955 1.598 1.00 0.00 C ATOM 193 CE2 TYR A 15 0.208 -9.212 2.618 1.00 0.00 C ATOM 194 CZ TYR A 15 -1.005 -9.854 2.706 1.00 0.00 C ATOM 195 OH TYR A 15 -1.405 -10.401 3.904 1.00 0.00 O ATOM 0 H TYR A 15 -1.201 -9.073 -2.820 1.00 0.00 H new ATOM 0 HA TYR A 15 -1.436 -6.857 -0.971 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.585 -8.959 -1.690 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.133 -7.522 -0.850 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.043 -9.493 -0.469 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.565 -8.164 1.354 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.770 -10.458 1.667 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.844 -9.134 3.488 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.975 -11.180 3.734 1.00 0.00 H new ATOM 205 N LYS A 16 -0.290 -5.015 -2.177 1.00 0.00 N ATOM 206 CA LYS A 16 0.240 -3.904 -2.952 1.00 0.00 C ATOM 207 C LYS A 16 1.159 -3.047 -2.090 1.00 0.00 C ATOM 208 O LYS A 16 1.070 -3.087 -0.859 1.00 0.00 O ATOM 209 CB LYS A 16 -0.908 -3.054 -3.508 1.00 0.00 C ATOM 210 CG LYS A 16 -2.006 -3.869 -4.176 1.00 0.00 C ATOM 211 CD LYS A 16 -3.337 -3.139 -4.167 1.00 0.00 C ATOM 212 CE LYS A 16 -4.375 -3.896 -3.357 1.00 0.00 C ATOM 213 NZ LYS A 16 -5.472 -4.431 -4.208 1.00 0.00 N ATOM 0 H LYS A 16 -0.741 -4.744 -1.303 1.00 0.00 H new ATOM 0 HA LYS A 16 0.818 -4.304 -3.785 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.343 -2.472 -2.696 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.505 -2.343 -4.230 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.720 -4.090 -5.204 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.112 -4.825 -3.663 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.204 -2.141 -3.750 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.692 -3.012 -5.190 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.892 -4.719 -2.830 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.795 -3.235 -2.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.032 -5.117 -3.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.086 -3.650 -4.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.066 -4.901 -5.042 1.00 0.00 H new ATOM 227 N PRO A 17 2.068 -2.286 -2.719 1.00 0.00 N ATOM 228 CA PRO A 17 2.934 -1.343 -2.009 1.00 0.00 C ATOM 229 C PRO A 17 2.144 -0.162 -1.459 1.00 0.00 C ATOM 230 O PRO A 17 1.574 0.627 -2.215 1.00 0.00 O ATOM 231 CB PRO A 17 3.914 -0.869 -3.083 1.00 0.00 C ATOM 232 CG PRO A 17 3.195 -1.073 -4.370 1.00 0.00 C ATOM 233 CD PRO A 17 2.332 -2.290 -4.171 1.00 0.00 C ATOM 0 HA PRO A 17 3.422 -1.802 -1.149 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.181 0.178 -2.941 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.841 -1.441 -3.053 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.590 -0.202 -4.622 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.897 -1.222 -5.190 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.409 -2.227 -4.748 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.842 -3.201 -4.484 1.00 0.00 H new ATOM 241 N TYR A 18 2.098 -0.054 -0.145 1.00 0.00 N ATOM 242 CA TYR A 18 1.357 1.009 0.498 1.00 0.00 C ATOM 243 C TYR A 18 2.272 1.868 1.359 1.00 0.00 C ATOM 244 O TYR A 18 3.092 1.354 2.123 1.00 0.00 O ATOM 245 CB TYR A 18 0.229 0.420 1.343 1.00 0.00 C ATOM 246 CG TYR A 18 -1.023 0.126 0.548 1.00 0.00 C ATOM 247 CD1 TYR A 18 -1.998 1.096 0.372 1.00 0.00 C ATOM 248 CD2 TYR A 18 -1.227 -1.120 -0.034 1.00 0.00 C ATOM 249 CE1 TYR A 18 -3.138 0.837 -0.357 1.00 0.00 C ATOM 250 CE2 TYR A 18 -2.367 -1.387 -0.768 1.00 0.00 C ATOM 251 CZ TYR A 18 -3.320 -0.406 -0.925 1.00 0.00 C ATOM 252 OH TYR A 18 -4.453 -0.671 -1.659 1.00 0.00 O ATOM 0 H TYR A 18 2.567 -0.692 0.498 1.00 0.00 H new ATOM 0 HA TYR A 18 0.927 1.646 -0.275 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.578 -0.500 1.812 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.014 1.115 2.147 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.861 2.072 0.814 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.482 -1.892 0.090 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.887 1.605 -0.483 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.509 -2.359 -1.216 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.769 0.154 -2.082 1.00 0.00 H new ATOM 262 N CYS A 19 2.134 3.176 1.220 1.00 0.00 N ATOM 263 CA CYS A 19 2.917 4.120 2.006 1.00 0.00 C ATOM 264 C CYS A 19 2.280 4.299 3.378 1.00 0.00 C ATOM 265 O CYS A 19 1.489 5.217 3.594 1.00 0.00 O ATOM 266 CB CYS A 19 3.006 5.466 1.282 1.00 0.00 C ATOM 267 SG CYS A 19 4.705 5.989 0.869 1.00 0.00 S ATOM 0 H CYS A 19 1.483 3.612 0.567 1.00 0.00 H new ATOM 0 HA CYS A 19 3.926 3.728 2.132 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.423 5.410 0.363 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.545 6.232 1.906 1.00 0.00 H new ATOM 272 N CYS A 20 2.615 3.405 4.293 1.00 0.00 N ATOM 273 CA CYS A 20 1.995 3.376 5.608 1.00 0.00 C ATOM 274 C CYS A 20 2.565 4.440 6.540 1.00 0.00 C ATOM 275 O CYS A 20 3.410 4.157 7.387 1.00 0.00 O ATOM 276 CB CYS A 20 2.155 1.986 6.222 1.00 0.00 C ATOM 277 SG CYS A 20 0.879 0.807 5.681 1.00 0.00 S ATOM 0 H CYS A 20 3.320 2.683 4.147 1.00 0.00 H new ATOM 0 HA CYS A 20 0.936 3.601 5.481 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.137 1.592 5.961 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.124 2.071 7.308 1.00 0.00 H new ATOM 282 N GLN A 21 2.098 5.667 6.372 1.00 0.00 N ATOM 283 CA GLN A 21 2.418 6.737 7.306 1.00 0.00 C ATOM 284 C GLN A 21 1.559 6.569 8.554 1.00 0.00 C ATOM 285 O GLN A 21 0.345 6.384 8.451 1.00 0.00 O ATOM 286 CB GLN A 21 2.169 8.099 6.658 1.00 0.00 C ATOM 287 CG GLN A 21 3.412 8.705 6.023 1.00 0.00 C ATOM 288 CD GLN A 21 3.836 7.987 4.756 1.00 0.00 C ATOM 289 OE1 GLN A 21 4.931 7.427 4.678 1.00 0.00 O ATOM 290 NE2 GLN A 21 2.975 7.992 3.752 1.00 0.00 N ATOM 0 H GLN A 21 1.496 5.948 5.598 1.00 0.00 H new ATOM 0 HA GLN A 21 3.472 6.686 7.581 1.00 0.00 H new ATOM 0 HB2 GLN A 21 1.396 7.994 5.897 1.00 0.00 H new ATOM 0 HB3 GLN A 21 1.784 8.786 7.411 1.00 0.00 H new ATOM 0 HG2 GLN A 21 3.223 9.754 5.794 1.00 0.00 H new ATOM 0 HG3 GLN A 21 4.231 8.678 6.742 1.00 0.00 H new ATOM 0 HE21 GLN A 21 2.077 8.466 3.852 1.00 0.00 H new ATOM 0 HE22 GLN A 21 3.209 7.522 2.877 1.00 0.00 H new ATOM 366 N SER A 28 -5.362 2.604 12.819 1.00 0.00 N ATOM 367 CA SER A 28 -5.922 3.033 11.549 1.00 0.00 C ATOM 368 C SER A 28 -4.837 3.703 10.711 1.00 0.00 C ATOM 369 O SER A 28 -4.455 4.851 10.959 1.00 0.00 O ATOM 370 CB SER A 28 -7.086 3.990 11.800 1.00 0.00 C ATOM 371 OG SER A 28 -7.540 3.881 13.141 1.00 0.00 O ATOM 0 HA SER A 28 -6.297 2.169 11.000 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.772 5.014 11.598 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.903 3.766 11.114 1.00 0.00 H new ATOM 0 HG SER A 28 -6.846 3.457 13.688 1.00 0.00 H new ATOM 377 N LEU A 29 -4.338 2.966 9.732 1.00 0.00 N ATOM 378 CA LEU A 29 -3.186 3.388 8.956 1.00 0.00 C ATOM 379 C LEU A 29 -3.597 4.253 7.772 1.00 0.00 C ATOM 380 O LEU A 29 -4.659 4.056 7.184 1.00 0.00 O ATOM 381 CB LEU A 29 -2.426 2.160 8.462 1.00 0.00 C ATOM 382 CG LEU A 29 -1.276 1.703 9.354 1.00 0.00 C ATOM 383 CD1 LEU A 29 -0.982 0.228 9.128 1.00 0.00 C ATOM 384 CD2 LEU A 29 -0.040 2.542 9.082 1.00 0.00 C ATOM 0 H LEU A 29 -4.719 2.062 9.454 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.543 3.988 9.600 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.131 1.336 8.355 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.031 2.373 7.469 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.565 1.837 10.396 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.159 -0.082 9.772 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.869 -0.360 9.364 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.707 0.067 8.086 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.775 2.208 9.724 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.252 2.432 8.038 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.259 3.590 9.289 1.00 0.00 H new ATOM 396 N GLY A 30 -2.744 5.208 7.426 1.00 0.00 N ATOM 397 CA GLY A 30 -3.003 6.062 6.285 1.00 0.00 C ATOM 398 C GLY A 30 -2.122 5.710 5.106 1.00 0.00 C ATOM 399 O GLY A 30 -1.503 6.583 4.494 1.00 0.00 O ATOM 0 H GLY A 30 -1.873 5.407 7.918 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -4.050 5.973 5.995 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.837 7.102 6.565 1.00 0.00 H new ATOM 403 N CYS A 31 -2.062 4.423 4.795 1.00 0.00 N ATOM 404 CA CYS A 31 -1.244 3.935 3.700 1.00 0.00 C ATOM 405 C CYS A 31 -1.924 4.162 2.357 1.00 0.00 C ATOM 406 O CYS A 31 -2.900 3.497 2.019 1.00 0.00 O ATOM 407 CB CYS A 31 -0.950 2.446 3.890 1.00 0.00 C ATOM 408 SG CYS A 31 -0.809 1.933 5.630 1.00 0.00 S ATOM 0 H CYS A 31 -2.575 3.695 5.292 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.308 4.493 3.704 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.742 1.867 3.415 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.022 2.201 3.374 1.00 0.00 H new ATOM 413 N VAL A 32 -1.409 5.126 1.608 1.00 0.00 N ATOM 414 CA VAL A 32 -1.862 5.357 0.247 1.00 0.00 C ATOM 415 C VAL A 32 -1.091 4.456 -0.709 1.00 0.00 C ATOM 416 O VAL A 32 -0.055 3.898 -0.336 1.00 0.00 O ATOM 417 CB VAL A 32 -1.684 6.831 -0.178 1.00 0.00 C ATOM 418 CG1 VAL A 32 -2.740 7.707 0.479 1.00 0.00 C ATOM 419 CG2 VAL A 32 -0.280 7.321 0.158 1.00 0.00 C ATOM 0 H VAL A 32 -0.675 5.761 1.922 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.926 5.124 0.208 1.00 0.00 H new ATOM 0 HB VAL A 32 -1.814 6.898 -1.258 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.599 8.742 0.168 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.732 7.369 0.178 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.647 7.638 1.563 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.175 8.361 -0.149 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.114 7.241 1.232 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.454 6.711 -0.369 1.00 0.00 H new ATOM 429 N VAL A 33 -1.596 4.309 -1.925 1.00 0.00 N ATOM 430 CA VAL A 33 -0.951 3.455 -2.914 1.00 0.00 C ATOM 431 C VAL A 33 0.407 4.023 -3.304 1.00 0.00 C ATOM 432 O VAL A 33 0.548 5.232 -3.507 1.00 0.00 O ATOM 433 CB VAL A 33 -1.817 3.292 -4.186 1.00 0.00 C ATOM 434 CG1 VAL A 33 -1.129 2.384 -5.199 1.00 0.00 C ATOM 435 CG2 VAL A 33 -3.194 2.750 -3.833 1.00 0.00 C ATOM 0 H VAL A 33 -2.447 4.768 -2.251 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.824 2.474 -2.455 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.940 4.276 -4.639 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.757 2.285 -6.084 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.169 2.816 -5.482 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.968 1.401 -4.756 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.787 2.643 -4.741 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.090 1.778 -3.351 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.693 3.440 -3.153 1.00 0.00 H new ATOM 445 N GLY A 34 1.402 3.150 -3.373 1.00 0.00 N ATOM 446 CA GLY A 34 2.723 3.562 -3.792 1.00 0.00 C ATOM 447 C GLY A 34 2.745 4.038 -5.228 1.00 0.00 C ATOM 448 O GLY A 34 2.471 3.270 -6.149 1.00 0.00 O ATOM 0 H GLY A 34 1.315 2.160 -3.145 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.076 4.362 -3.141 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.415 2.728 -3.677 1.00 0.00 H new ATOM 452 N VAL A 35 3.068 5.308 -5.415 1.00 0.00 N ATOM 453 CA VAL A 35 3.111 5.900 -6.743 1.00 0.00 C ATOM 454 C VAL A 35 4.403 5.520 -7.459 1.00 0.00 C ATOM 455 O VAL A 35 5.489 5.574 -6.874 1.00 0.00 O ATOM 456 CB VAL A 35 2.994 7.441 -6.688 1.00 0.00 C ATOM 457 CG1 VAL A 35 2.254 7.967 -7.907 1.00 0.00 C ATOM 458 CG2 VAL A 35 2.302 7.891 -5.408 1.00 0.00 C ATOM 0 H VAL A 35 3.305 5.951 -4.660 1.00 0.00 H new ATOM 0 HA VAL A 35 2.257 5.508 -7.295 1.00 0.00 H new ATOM 0 HB VAL A 35 4.002 7.855 -6.691 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.183 9.053 -7.849 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.796 7.687 -8.810 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.252 7.539 -7.937 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.233 8.979 -5.395 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.300 7.463 -5.366 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.877 7.554 -4.546 1.00 0.00 H new ATOM 468 N ILE A 36 4.281 5.136 -8.724 1.00 0.00 N ATOM 469 CA ILE A 36 5.425 4.696 -9.511 1.00 0.00 C ATOM 470 C ILE A 36 6.413 5.837 -9.718 1.00 0.00 C ATOM 471 O ILE A 36 6.124 6.800 -10.432 1.00 0.00 O ATOM 472 CB ILE A 36 4.995 4.160 -10.893 1.00 0.00 C ATOM 473 CG1 ILE A 36 3.645 3.444 -10.798 1.00 0.00 C ATOM 474 CG2 ILE A 36 6.057 3.225 -11.453 1.00 0.00 C ATOM 475 CD1 ILE A 36 2.834 3.508 -12.076 1.00 0.00 C ATOM 0 H ILE A 36 3.395 5.121 -9.229 1.00 0.00 H new ATOM 0 HA ILE A 36 5.900 3.891 -8.950 1.00 0.00 H new ATOM 0 HB ILE A 36 4.886 5.006 -11.572 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.815 2.399 -10.537 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.065 3.885 -9.987 1.00 0.00 H new ATOM 0 HG21 ILE A 36 5.739 2.855 -12.428 1.00 0.00 H new ATOM 0 HG22 ILE A 36 6.998 3.765 -11.559 1.00 0.00 H new ATOM 0 HG23 ILE A 36 6.196 2.384 -10.774 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.891 2.980 -11.935 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.633 4.549 -12.328 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.394 3.041 -12.886 1.00 0.00 H new ATOM 487 N GLY A 37 7.573 5.726 -9.087 1.00 0.00 N ATOM 488 CA GLY A 37 8.585 6.758 -9.203 1.00 0.00 C ATOM 489 C GLY A 37 8.669 7.616 -7.959 1.00 0.00 C ATOM 490 O GLY A 37 9.588 8.423 -7.808 1.00 0.00 O ATOM 0 H GLY A 37 7.833 4.937 -8.495 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.554 6.295 -9.390 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.362 7.389 -10.063 1.00 0.00 H new ATOM 494 N SER A 38 7.712 7.442 -7.067 1.00 0.00 N ATOM 495 CA SER A 38 7.683 8.199 -5.832 1.00 0.00 C ATOM 496 C SER A 38 8.435 7.456 -4.733 1.00 0.00 C ATOM 497 O SER A 38 8.842 6.304 -4.911 1.00 0.00 O ATOM 498 CB SER A 38 6.237 8.459 -5.410 1.00 0.00 C ATOM 499 OG SER A 38 5.607 9.378 -6.285 1.00 0.00 O ATOM 0 H SER A 38 6.943 6.781 -7.176 1.00 0.00 H new ATOM 0 HA SER A 38 8.177 9.157 -5.997 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.683 7.520 -5.403 1.00 0.00 H new ATOM 0 HB3 SER A 38 6.217 8.849 -4.392 1.00 0.00 H new ATOM 0 HG SER A 38 4.826 9.769 -5.841 1.00 0.00 H new ATOM 505 N GLN A 39 8.636 8.123 -3.608 1.00 0.00 N ATOM 506 CA GLN A 39 9.338 7.534 -2.483 1.00 0.00 C ATOM 507 C GLN A 39 8.465 7.598 -1.239 1.00 0.00 C ATOM 508 O GLN A 39 7.760 8.583 -1.018 1.00 0.00 O ATOM 509 CB GLN A 39 10.659 8.265 -2.236 1.00 0.00 C ATOM 510 CG GLN A 39 11.786 7.815 -3.154 1.00 0.00 C ATOM 511 CD GLN A 39 11.991 8.754 -4.328 1.00 0.00 C ATOM 512 OE1 GLN A 39 12.613 9.805 -4.197 1.00 0.00 O ATOM 513 NE2 GLN A 39 11.474 8.379 -5.486 1.00 0.00 N ATOM 0 H GLN A 39 8.320 9.080 -3.451 1.00 0.00 H new ATOM 0 HA GLN A 39 9.557 6.491 -2.713 1.00 0.00 H new ATOM 0 HB2 GLN A 39 10.502 9.336 -2.366 1.00 0.00 H new ATOM 0 HB3 GLN A 39 10.962 8.111 -1.200 1.00 0.00 H new ATOM 0 HG2 GLN A 39 12.711 7.747 -2.582 1.00 0.00 H new ATOM 0 HG3 GLN A 39 11.568 6.814 -3.527 1.00 0.00 H new ATOM 0 HE21 GLN A 39 10.964 7.499 -5.555 1.00 0.00 H new ATOM 0 HE22 GLN A 39 11.586 8.970 -6.310 1.00 0.00 H new ATOM 522 N CYS A 40 8.492 6.539 -0.449 1.00 0.00 N ATOM 523 CA CYS A 40 7.725 6.497 0.787 1.00 0.00 C ATOM 524 C CYS A 40 8.402 7.342 1.854 1.00 0.00 C ATOM 525 O CYS A 40 9.630 7.454 1.878 1.00 0.00 O ATOM 526 CB CYS A 40 7.573 5.057 1.273 1.00 0.00 C ATOM 527 SG CYS A 40 5.883 4.627 1.809 1.00 0.00 S ATOM 0 H CYS A 40 9.035 5.697 -0.639 1.00 0.00 H new ATOM 0 HA CYS A 40 6.733 6.904 0.593 1.00 0.00 H new ATOM 0 HB2 CYS A 40 7.872 4.381 0.472 1.00 0.00 H new ATOM 0 HB3 CYS A 40 8.259 4.891 2.103 1.00 0.00 H new ATOM 532 N GLY A 41 7.604 7.954 2.713 1.00 0.00 N ATOM 533 CA GLY A 41 8.150 8.783 3.764 1.00 0.00 C ATOM 534 C GLY A 41 8.511 7.985 4.999 1.00 0.00 C ATOM 535 O GLY A 41 9.627 8.085 5.506 1.00 0.00 O ATOM 0 H GLY A 41 6.586 7.891 2.701 1.00 0.00 H new ATOM 0 HA2 GLY A 41 9.038 9.296 3.394 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.425 9.552 4.031 1.00 0.00 H new ATOM 539 N ALA A 42 7.563 7.198 5.483 1.00 0.00 N ATOM 540 CA ALA A 42 7.787 6.366 6.653 1.00 0.00 C ATOM 541 C ALA A 42 8.311 4.996 6.245 1.00 0.00 C ATOM 542 O ALA A 42 9.516 4.792 6.137 1.00 0.00 O ATOM 543 CB ALA A 42 6.510 6.234 7.464 1.00 0.00 C ATOM 0 H ALA A 42 6.629 7.118 5.082 1.00 0.00 H new ATOM 0 HA ALA A 42 8.541 6.846 7.277 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.696 5.608 8.336 1.00 0.00 H new ATOM 0 HB2 ALA A 42 6.182 7.221 7.789 1.00 0.00 H new ATOM 0 HB3 ALA A 42 5.734 5.778 6.849 1.00 0.00 H new ATOM 549 N SER A 43 7.401 4.062 6.017 1.00 0.00 N ATOM 550 CA SER A 43 7.779 2.713 5.627 1.00 0.00 C ATOM 551 C SER A 43 6.786 2.147 4.615 1.00 0.00 C ATOM 552 O SER A 43 5.575 2.343 4.740 1.00 0.00 O ATOM 553 CB SER A 43 7.848 1.807 6.859 1.00 0.00 C ATOM 554 OG SER A 43 7.676 2.554 8.055 1.00 0.00 O ATOM 0 H SER A 43 6.395 4.213 6.095 1.00 0.00 H new ATOM 0 HA SER A 43 8.763 2.753 5.161 1.00 0.00 H new ATOM 0 HB2 SER A 43 7.077 1.039 6.793 1.00 0.00 H new ATOM 0 HB3 SER A 43 8.809 1.293 6.883 1.00 0.00 H new ATOM 0 HG SER A 43 7.723 1.952 8.827 1.00 0.00 H new ATOM 560 N VAL A 44 7.305 1.466 3.604 1.00 0.00 N ATOM 561 CA VAL A 44 6.464 0.801 2.623 1.00 0.00 C ATOM 562 C VAL A 44 5.981 -0.536 3.171 1.00 0.00 C ATOM 563 O VAL A 44 6.784 -1.359 3.610 1.00 0.00 O ATOM 564 CB VAL A 44 7.207 0.550 1.292 1.00 0.00 C ATOM 565 CG1 VAL A 44 6.234 0.564 0.126 1.00 0.00 C ATOM 566 CG2 VAL A 44 8.310 1.576 1.077 1.00 0.00 C ATOM 0 H VAL A 44 8.307 1.360 3.442 1.00 0.00 H new ATOM 0 HA VAL A 44 5.620 1.463 2.426 1.00 0.00 H new ATOM 0 HB VAL A 44 7.669 -0.436 1.347 1.00 0.00 H new ATOM 0 HG11 VAL A 44 6.776 0.385 -0.803 1.00 0.00 H new ATOM 0 HG12 VAL A 44 5.487 -0.217 0.266 1.00 0.00 H new ATOM 0 HG13 VAL A 44 5.739 1.534 0.077 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.815 1.374 0.133 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.877 2.576 1.050 1.00 0.00 H new ATOM 0 HG23 VAL A 44 9.029 1.514 1.894 1.00 0.00 H new ATOM 576 N LYS A 45 4.677 -0.739 3.163 1.00 0.00 N ATOM 577 CA LYS A 45 4.103 -1.986 3.638 1.00 0.00 C ATOM 578 C LYS A 45 3.367 -2.687 2.506 1.00 0.00 C ATOM 579 O LYS A 45 2.980 -2.052 1.523 1.00 0.00 O ATOM 580 CB LYS A 45 3.149 -1.730 4.806 1.00 0.00 C ATOM 581 CG LYS A 45 3.852 -1.477 6.132 1.00 0.00 C ATOM 582 CD LYS A 45 3.697 -2.654 7.080 1.00 0.00 C ATOM 583 CE LYS A 45 5.028 -3.044 7.696 1.00 0.00 C ATOM 584 NZ LYS A 45 4.901 -4.199 8.624 1.00 0.00 N ATOM 0 H LYS A 45 3.994 -0.057 2.833 1.00 0.00 H new ATOM 0 HA LYS A 45 4.912 -2.628 3.987 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.522 -0.871 4.569 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.486 -2.588 4.915 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.911 -1.290 5.953 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.443 -0.579 6.596 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.990 -2.398 7.869 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.280 -3.505 6.542 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.734 -3.293 6.904 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.441 -2.191 8.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.834 -4.430 9.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.248 -3.954 9.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.532 -5.022 8.106 1.00 0.00 H new ATOM 598 N CYS A 46 3.195 -3.989 2.639 1.00 0.00 N ATOM 599 CA CYS A 46 2.460 -4.765 1.657 1.00 0.00 C ATOM 600 C CYS A 46 1.069 -5.064 2.189 1.00 0.00 C ATOM 601 O CYS A 46 0.888 -5.964 3.005 1.00 0.00 O ATOM 602 CB CYS A 46 3.195 -6.067 1.341 1.00 0.00 C ATOM 603 SG CYS A 46 4.605 -5.873 0.203 1.00 0.00 S ATOM 0 H CYS A 46 3.556 -4.534 3.422 1.00 0.00 H new ATOM 0 HA CYS A 46 2.380 -4.188 0.736 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.553 -6.504 2.273 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.488 -6.774 0.908 1.00 0.00 H new ATOM 608 N CYS A 47 0.091 -4.299 1.743 1.00 0.00 N ATOM 609 CA CYS A 47 -1.260 -4.445 2.254 1.00 0.00 C ATOM 610 C CYS A 47 -2.222 -4.896 1.164 1.00 0.00 C ATOM 611 O CYS A 47 -2.049 -4.567 -0.011 1.00 0.00 O ATOM 612 CB CYS A 47 -1.741 -3.134 2.886 1.00 0.00 C ATOM 613 SG CYS A 47 -0.466 -2.265 3.858 1.00 0.00 S ATOM 0 H CYS A 47 0.204 -3.575 1.033 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.242 -5.218 3.022 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -2.096 -2.471 2.097 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -2.593 -3.346 3.531 1.00 0.00 H new ATOM 618 N LYS A 48 -3.216 -5.674 1.568 1.00 0.00 N ATOM 619 CA LYS A 48 -4.251 -6.150 0.666 1.00 0.00 C ATOM 620 C LYS A 48 -5.496 -5.276 0.801 1.00 0.00 C ATOM 621 O LYS A 48 -5.906 -4.933 1.912 1.00 0.00 O ATOM 622 CB LYS A 48 -4.580 -7.615 0.983 1.00 0.00 C ATOM 623 CG LYS A 48 -5.928 -8.082 0.456 1.00 0.00 C ATOM 624 CD LYS A 48 -6.243 -9.497 0.910 1.00 0.00 C ATOM 625 CE LYS A 48 -7.195 -9.502 2.095 1.00 0.00 C ATOM 626 NZ LYS A 48 -8.456 -10.227 1.790 1.00 0.00 N ATOM 0 H LYS A 48 -3.326 -5.992 2.531 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.895 -6.089 -0.362 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -3.799 -8.249 0.563 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.557 -7.755 2.064 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -6.709 -7.405 0.802 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.929 -8.040 -0.633 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -6.685 -10.055 0.085 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -5.319 -10.007 1.182 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -6.707 -9.968 2.951 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -7.426 -8.475 2.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -9.078 -10.208 2.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -8.935 -9.768 0.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -8.238 -11.214 1.544 1.00 0.00 H new ATOM 640 N ASP A 49 -6.092 -4.919 -0.327 1.00 0.00 N ATOM 641 CA ASP A 49 -7.250 -4.034 -0.327 1.00 0.00 C ATOM 642 C ASP A 49 -8.531 -4.828 -0.126 1.00 0.00 C ATOM 643 O ASP A 49 -9.187 -5.238 -1.085 1.00 0.00 O ATOM 644 CB ASP A 49 -7.325 -3.240 -1.630 1.00 0.00 C ATOM 645 CG ASP A 49 -8.320 -2.095 -1.568 1.00 0.00 C ATOM 646 OD1 ASP A 49 -8.926 -1.876 -0.492 1.00 0.00 O ATOM 647 OD2 ASP A 49 -8.493 -1.405 -2.596 1.00 0.00 O ATOM 0 H ASP A 49 -5.795 -5.227 -1.253 1.00 0.00 H new ATOM 0 HA ASP A 49 -7.139 -3.334 0.501 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.337 -2.844 -1.865 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.601 -3.911 -2.443 1.00 0.00 H new ATOM 761 N LEU A 59 -6.383 5.509 1.615 1.00 0.00 N ATOM 762 CA LEU A 59 -6.829 4.204 2.080 1.00 0.00 C ATOM 763 C LEU A 59 -6.574 4.063 3.572 1.00 0.00 C ATOM 764 O LEU A 59 -5.427 4.040 4.017 1.00 0.00 O ATOM 765 CB LEU A 59 -6.118 3.089 1.313 1.00 0.00 C ATOM 766 CG LEU A 59 -6.691 2.797 -0.073 1.00 0.00 C ATOM 767 CD1 LEU A 59 -5.803 3.388 -1.155 1.00 0.00 C ATOM 768 CD2 LEU A 59 -6.850 1.302 -0.276 1.00 0.00 C ATOM 0 HA LEU A 59 -7.900 4.119 1.897 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -5.066 3.354 1.207 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -6.158 2.176 1.907 1.00 0.00 H new ATOM 0 HG LEU A 59 -7.674 3.263 -0.143 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -6.228 3.169 -2.134 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -5.736 4.468 -1.021 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -4.807 2.952 -1.086 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -7.259 1.111 -1.268 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -5.878 0.817 -0.185 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -7.527 0.902 0.479 1.00 0.00 H new ATOM 780 N ILE A 60 -7.648 3.987 4.341 1.00 0.00 N ATOM 781 CA ILE A 60 -7.540 3.821 5.779 1.00 0.00 C ATOM 782 C ILE A 60 -7.395 2.346 6.123 1.00 0.00 C ATOM 783 O ILE A 60 -8.385 1.650 6.356 1.00 0.00 O ATOM 784 CB ILE A 60 -8.759 4.413 6.519 1.00 0.00 C ATOM 785 CG1 ILE A 60 -9.121 5.788 5.946 1.00 0.00 C ATOM 786 CG2 ILE A 60 -8.472 4.522 8.011 1.00 0.00 C ATOM 787 CD1 ILE A 60 -10.591 5.943 5.622 1.00 0.00 C ATOM 0 H ILE A 60 -8.605 4.038 3.992 1.00 0.00 H new ATOM 0 HA ILE A 60 -6.654 4.365 6.108 1.00 0.00 H new ATOM 0 HB ILE A 60 -9.607 3.744 6.374 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -8.832 6.558 6.662 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -8.538 5.960 5.041 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -9.341 4.941 8.519 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -8.259 3.532 8.414 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -7.611 5.171 8.169 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -10.772 6.940 5.221 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -10.881 5.197 4.883 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -11.180 5.804 6.529 1.00 0.00 H new ATOM 799 N ILE A 61 -6.157 1.876 6.129 1.00 0.00 N ATOM 800 CA ILE A 61 -5.858 0.479 6.402 1.00 0.00 C ATOM 801 C ILE A 61 -6.268 0.110 7.827 1.00 0.00 C ATOM 802 O ILE A 61 -5.874 0.773 8.789 1.00 0.00 O ATOM 803 CB ILE A 61 -4.355 0.180 6.195 1.00 0.00 C ATOM 804 CG1 ILE A 61 -3.941 0.496 4.750 1.00 0.00 C ATOM 805 CG2 ILE A 61 -4.034 -1.266 6.543 1.00 0.00 C ATOM 806 CD1 ILE A 61 -4.587 -0.402 3.712 1.00 0.00 C ATOM 0 H ILE A 61 -5.334 2.450 5.945 1.00 0.00 H new ATOM 0 HA ILE A 61 -6.431 -0.126 5.699 1.00 0.00 H new ATOM 0 HB ILE A 61 -3.784 0.821 6.867 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -4.196 1.532 4.528 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -2.858 0.410 4.666 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -2.971 -1.450 6.389 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -4.287 -1.454 7.586 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -4.614 -1.931 5.903 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -4.244 -0.115 2.718 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -4.311 -1.439 3.906 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -5.671 -0.299 3.765 1.00 0.00 H new ATOM 818 N ASN A 62 -7.050 -0.954 7.952 1.00 0.00 N ATOM 819 CA ASN A 62 -7.591 -1.367 9.242 1.00 0.00 C ATOM 820 C ASN A 62 -6.609 -2.275 9.976 1.00 0.00 C ATOM 821 O ASN A 62 -6.998 -3.309 10.527 1.00 0.00 O ATOM 822 CB ASN A 62 -8.933 -2.079 9.048 1.00 0.00 C ATOM 823 CG ASN A 62 -9.984 -1.629 10.047 1.00 0.00 C ATOM 824 OD1 ASN A 62 -9.674 -1.285 11.187 1.00 0.00 O ATOM 825 ND2 ASN A 62 -11.240 -1.623 9.626 1.00 0.00 N ATOM 0 H ASN A 62 -7.326 -1.550 7.172 1.00 0.00 H new ATOM 0 HA ASN A 62 -7.750 -0.476 9.850 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -9.295 -1.893 8.037 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -8.786 -3.155 9.141 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -11.987 -1.326 10.254 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -11.460 -1.915 8.674 1.00 0.00 H new ATOM 832 N ALA A 63 -5.335 -1.870 9.962 1.00 0.00 N ATOM 833 CA ALA A 63 -4.246 -2.584 10.637 1.00 0.00 C ATOM 834 C ALA A 63 -3.953 -3.944 10.000 1.00 0.00 C ATOM 835 O ALA A 63 -2.905 -4.136 9.377 1.00 0.00 O ATOM 836 CB ALA A 63 -4.545 -2.741 12.124 1.00 0.00 C ATOM 0 H ALA A 63 -5.027 -1.028 9.476 1.00 0.00 H new ATOM 0 HA ALA A 63 -3.348 -1.977 10.518 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -3.725 -3.273 12.606 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -4.656 -1.757 12.579 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -5.469 -3.306 12.252 1.00 0.00 H new ATOM 842 N ALA A 64 -4.890 -4.876 10.131 1.00 0.00 N ATOM 843 CA ALA A 64 -4.678 -6.256 9.706 1.00 0.00 C ATOM 844 C ALA A 64 -4.886 -6.431 8.202 1.00 0.00 C ATOM 845 O ALA A 64 -5.678 -7.267 7.764 1.00 0.00 O ATOM 846 CB ALA A 64 -5.601 -7.187 10.483 1.00 0.00 C ATOM 0 H ALA A 64 -5.811 -4.699 10.531 1.00 0.00 H new ATOM 0 HA ALA A 64 -3.641 -6.513 9.920 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -5.437 -8.215 10.160 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -5.389 -7.103 11.549 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -6.638 -6.910 10.297 1.00 0.00 H new ATOM 852 N ASN A 65 -4.179 -5.637 7.411 1.00 0.00 N ATOM 853 CA ASN A 65 -4.239 -5.759 5.959 1.00 0.00 C ATOM 854 C ASN A 65 -2.842 -5.912 5.374 1.00 0.00 C ATOM 855 O ASN A 65 -2.683 -6.303 4.218 1.00 0.00 O ATOM 856 CB ASN A 65 -4.923 -4.539 5.326 1.00 0.00 C ATOM 857 CG ASN A 65 -6.362 -4.362 5.776 1.00 0.00 C ATOM 858 OD1 ASN A 65 -6.712 -3.355 6.393 1.00 0.00 O ATOM 859 ND2 ASN A 65 -7.208 -5.327 5.459 1.00 0.00 N ATOM 0 H ASN A 65 -3.557 -4.902 7.748 1.00 0.00 H new ATOM 0 HA ASN A 65 -4.826 -6.649 5.731 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -4.357 -3.642 5.577 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -4.898 -4.638 4.241 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -8.190 -5.253 5.726 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -6.879 -6.146 4.947 1.00 0.00 H new ATOM 866 N CYS A 66 -1.830 -5.608 6.178 1.00 0.00 N ATOM 867 CA CYS A 66 -0.453 -5.601 5.701 1.00 0.00 C ATOM 868 C CYS A 66 0.350 -6.758 6.288 1.00 0.00 C ATOM 869 O CYS A 66 0.979 -6.618 7.335 1.00 0.00 O ATOM 870 CB CYS A 66 0.218 -4.265 6.041 1.00 0.00 C ATOM 871 SG CYS A 66 -0.851 -2.812 5.776 1.00 0.00 S ATOM 0 H CYS A 66 -1.937 -5.363 7.162 1.00 0.00 H new ATOM 0 HA CYS A 66 -0.475 -5.727 4.618 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.536 -4.284 7.083 1.00 0.00 H new ATOM 0 HB3 CYS A 66 1.118 -4.157 5.435 1.00 0.00 H new ATOM 876 N VAL A 67 0.311 -7.895 5.588 1.00 0.00 N ATOM 877 CA VAL A 67 1.067 -9.098 5.955 1.00 0.00 C ATOM 878 C VAL A 67 0.843 -9.490 7.416 1.00 0.00 C ATOM 879 O VAL A 67 -0.201 -10.044 7.768 1.00 0.00 O ATOM 880 CB VAL A 67 2.590 -8.941 5.695 1.00 0.00 C ATOM 881 CG1 VAL A 67 3.259 -10.305 5.611 1.00 0.00 C ATOM 882 CG2 VAL A 67 2.858 -8.147 4.423 1.00 0.00 C ATOM 0 H VAL A 67 -0.250 -8.009 4.744 1.00 0.00 H new ATOM 0 HA VAL A 67 0.686 -9.892 5.312 1.00 0.00 H new ATOM 0 HB VAL A 67 3.014 -8.388 6.534 1.00 0.00 H new ATOM 0 HG11 VAL A 67 4.326 -10.176 5.428 1.00 0.00 H new ATOM 0 HG12 VAL A 67 3.113 -10.840 6.549 1.00 0.00 H new ATOM 0 HG13 VAL A 67 2.818 -10.877 4.795 1.00 0.00 H new ATOM 0 HG21 VAL A 67 3.933 -8.056 4.271 1.00 0.00 H new ATOM 0 HG22 VAL A 67 2.414 -8.663 3.572 1.00 0.00 H new ATOM 0 HG23 VAL A 67 2.419 -7.154 4.515 1.00 0.00 H new