USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 357 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 44 SER OG : rot -63:sc= 1.24 USER MOD Set 1.2: A 47 THR OG1 : rot 180:sc= 1.07 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 15:sc= -0.445 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.053 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.78 K(o=-1.8,f=-5.5!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -25:sc= -2.27! USER MOD Single : A 31 TYR OH : rot 100:sc= -3.28! USER MOD Single : A 33 ASN : amide:sc= -0.984 K(o=-0.98,f=-5.4!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 39 ASN : amide:sc= -0.311 K(o=-0.31,f=-2.2!) USER MOD Single : A 45 ASN : amide:sc= -0.599 X(o=-0.6,f=-0.12) USER MOD Single : A 49 THR OG1 : rot 180:sc= -1.79 USER MOD Single : A 51 SER OG : rot 48:sc= 0.136 USER MOD Single : A 52 HIS : no HD1:sc= -7.78! C(o=-7.8!,f=-18!) USER MOD Single : A 55 LYS NZ :NH3+ -166:sc= -0.0175 (180deg=-0.412) USER MOD ----------------------------------------------------------------- ATOM 40 N VAL A 6 4.427 3.825 -5.497 1.00 0.00 N ATOM 41 CA VAL A 6 5.287 3.922 -4.284 1.00 0.00 C ATOM 42 C VAL A 6 6.463 2.952 -4.413 1.00 0.00 C ATOM 43 O VAL A 6 6.344 1.893 -4.996 1.00 0.00 O ATOM 44 CB VAL A 6 4.466 3.562 -3.045 1.00 0.00 C ATOM 45 CG1 VAL A 6 5.388 3.491 -1.826 1.00 0.00 C ATOM 46 CG2 VAL A 6 3.396 4.631 -2.811 1.00 0.00 C ATOM 0 HA VAL A 6 5.663 4.940 -4.188 1.00 0.00 H new ATOM 0 HB VAL A 6 3.986 2.595 -3.197 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.804 3.234 -0.942 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.151 2.730 -1.990 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.868 4.458 -1.676 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.811 4.373 -1.928 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.875 5.598 -2.660 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.738 4.684 -3.679 1.00 0.00 H new ATOM 56 N ASP A 7 7.598 3.303 -3.873 1.00 0.00 N ATOM 57 CA ASP A 7 8.778 2.399 -3.966 1.00 0.00 C ATOM 58 C ASP A 7 8.622 1.252 -2.965 1.00 0.00 C ATOM 59 O ASP A 7 8.921 1.388 -1.796 1.00 0.00 O ATOM 60 CB ASP A 7 10.051 3.185 -3.644 1.00 0.00 C ATOM 61 CG ASP A 7 11.233 2.220 -3.532 1.00 0.00 C ATOM 62 OD1 ASP A 7 11.280 1.281 -4.311 1.00 0.00 O ATOM 63 OD2 ASP A 7 12.069 2.434 -2.671 1.00 0.00 O ATOM 0 H ASP A 7 7.759 4.177 -3.372 1.00 0.00 H new ATOM 0 HA ASP A 7 8.846 1.995 -4.976 1.00 0.00 H new ATOM 0 HB2 ASP A 7 10.243 3.922 -4.424 1.00 0.00 H new ATOM 0 HB3 ASP A 7 9.926 3.733 -2.710 1.00 0.00 H new ATOM 68 N CYS A 8 8.152 0.121 -3.417 1.00 0.00 N ATOM 69 CA CYS A 8 7.978 -1.035 -2.494 1.00 0.00 C ATOM 70 C CYS A 8 9.119 -2.031 -2.706 1.00 0.00 C ATOM 71 O CYS A 8 8.937 -3.228 -2.607 1.00 0.00 O ATOM 72 CB CYS A 8 6.641 -1.718 -2.783 1.00 0.00 C ATOM 73 SG CYS A 8 5.297 -0.525 -2.565 1.00 0.00 S ATOM 0 H CYS A 8 7.881 -0.052 -4.385 1.00 0.00 H new ATOM 0 HA CYS A 8 7.991 -0.684 -1.462 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.633 -2.110 -3.800 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.501 -2.566 -2.113 1.00 0.00 H new ATOM 78 N SER A 9 10.292 -1.544 -3.000 1.00 0.00 N ATOM 79 CA SER A 9 11.446 -2.460 -3.219 1.00 0.00 C ATOM 80 C SER A 9 11.894 -3.043 -1.878 1.00 0.00 C ATOM 81 O SER A 9 12.551 -4.063 -1.820 1.00 0.00 O ATOM 82 CB SER A 9 12.602 -1.681 -3.846 1.00 0.00 C ATOM 83 OG SER A 9 13.689 -2.565 -4.086 1.00 0.00 O ATOM 0 H SER A 9 10.502 -0.551 -3.098 1.00 0.00 H new ATOM 0 HA SER A 9 11.147 -3.268 -3.886 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.281 -1.220 -4.780 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.914 -0.874 -3.183 1.00 0.00 H new ATOM 0 HG SER A 9 14.431 -2.069 -4.490 1.00 0.00 H new ATOM 89 N GLU A 10 11.546 -2.400 -0.799 1.00 0.00 N ATOM 90 CA GLU A 10 11.954 -2.911 0.540 1.00 0.00 C ATOM 91 C GLU A 10 10.919 -3.923 1.038 1.00 0.00 C ATOM 92 O GLU A 10 10.925 -4.317 2.188 1.00 0.00 O ATOM 93 CB GLU A 10 12.041 -1.746 1.526 1.00 0.00 C ATOM 94 CG GLU A 10 10.839 -0.820 1.334 1.00 0.00 C ATOM 95 CD GLU A 10 11.282 0.446 0.599 1.00 0.00 C ATOM 96 OE1 GLU A 10 12.464 0.749 0.642 1.00 0.00 O ATOM 97 OE2 GLU A 10 10.434 1.091 0.006 1.00 0.00 O ATOM 0 H GLU A 10 10.996 -1.541 -0.786 1.00 0.00 H new ATOM 0 HA GLU A 10 12.928 -3.395 0.462 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.063 -2.123 2.549 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.967 -1.193 1.370 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.061 -1.330 0.766 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.409 -0.560 2.301 1.00 0.00 H new ATOM 104 N TYR A 11 10.030 -4.349 0.183 1.00 0.00 N ATOM 105 CA TYR A 11 8.998 -5.335 0.609 1.00 0.00 C ATOM 106 C TYR A 11 9.268 -6.681 -0.070 1.00 0.00 C ATOM 107 O TYR A 11 9.955 -6.741 -1.069 1.00 0.00 O ATOM 108 CB TYR A 11 7.613 -4.819 0.213 1.00 0.00 C ATOM 109 CG TYR A 11 7.209 -3.714 1.155 1.00 0.00 C ATOM 110 CD1 TYR A 11 7.797 -2.449 1.039 1.00 0.00 C ATOM 111 CD2 TYR A 11 6.250 -3.950 2.148 1.00 0.00 C ATOM 112 CE1 TYR A 11 7.428 -1.420 1.914 1.00 0.00 C ATOM 113 CE2 TYR A 11 5.880 -2.922 3.023 1.00 0.00 C ATOM 114 CZ TYR A 11 6.467 -1.656 2.907 1.00 0.00 C ATOM 115 OH TYR A 11 6.103 -0.642 3.768 1.00 0.00 O ATOM 0 H TYR A 11 9.974 -4.056 -0.793 1.00 0.00 H new ATOM 0 HA TYR A 11 9.037 -5.467 1.690 1.00 0.00 H new ATOM 0 HB2 TYR A 11 7.628 -4.451 -0.813 1.00 0.00 H new ATOM 0 HB3 TYR A 11 6.885 -5.630 0.250 1.00 0.00 H new ATOM 0 HD1 TYR A 11 8.536 -2.266 0.273 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.796 -4.926 2.239 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.884 -0.445 1.824 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.141 -3.106 3.789 1.00 0.00 H new ATOM 0 HH TYR A 11 6.415 0.216 3.413 1.00 0.00 H new ATOM 125 N PRO A 12 8.728 -7.727 0.504 1.00 0.00 N ATOM 126 CA PRO A 12 7.894 -7.642 1.719 1.00 0.00 C ATOM 127 C PRO A 12 8.764 -7.404 2.955 1.00 0.00 C ATOM 128 O PRO A 12 9.904 -7.820 3.017 1.00 0.00 O ATOM 129 CB PRO A 12 7.205 -9.009 1.780 1.00 0.00 C ATOM 130 CG PRO A 12 8.081 -9.975 0.949 1.00 0.00 C ATOM 131 CD PRO A 12 8.912 -9.099 -0.008 1.00 0.00 C ATOM 0 HA PRO A 12 7.183 -6.816 1.694 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.116 -9.354 2.810 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.195 -8.954 1.374 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.730 -10.565 1.597 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.462 -10.678 0.392 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.963 -9.389 -0.002 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.562 -9.190 -1.036 1.00 0.00 H new ATOM 139 N LYS A 13 8.233 -6.727 3.936 1.00 0.00 N ATOM 140 CA LYS A 13 9.022 -6.445 5.166 1.00 0.00 C ATOM 141 C LYS A 13 8.704 -7.513 6.219 1.00 0.00 C ATOM 142 O LYS A 13 7.806 -8.310 6.035 1.00 0.00 O ATOM 143 CB LYS A 13 8.659 -5.054 5.711 1.00 0.00 C ATOM 144 CG LYS A 13 8.163 -4.142 4.577 1.00 0.00 C ATOM 145 CD LYS A 13 9.012 -2.872 4.533 1.00 0.00 C ATOM 146 CE LYS A 13 9.001 -2.196 5.905 1.00 0.00 C ATOM 147 NZ LYS A 13 10.397 -1.863 6.305 1.00 0.00 N ATOM 0 H LYS A 13 7.283 -6.356 3.937 1.00 0.00 H new ATOM 0 HA LYS A 13 10.086 -6.465 4.931 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.887 -5.147 6.475 1.00 0.00 H new ATOM 0 HB3 LYS A 13 9.530 -4.607 6.191 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.223 -4.665 3.623 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.115 -3.886 4.734 1.00 0.00 H new ATOM 0 HD2 LYS A 13 10.035 -3.117 4.246 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.623 -2.189 3.777 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.395 -1.291 5.871 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.547 -2.856 6.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.391 -1.403 7.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.962 -2.735 6.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 10.814 -1.218 5.604 1.00 0.00 H new ATOM 161 N PRO A 14 9.458 -7.505 7.290 1.00 0.00 N ATOM 162 CA PRO A 14 9.287 -8.472 8.387 1.00 0.00 C ATOM 163 C PRO A 14 8.105 -8.080 9.280 1.00 0.00 C ATOM 164 O PRO A 14 7.675 -8.845 10.120 1.00 0.00 O ATOM 165 CB PRO A 14 10.608 -8.380 9.156 1.00 0.00 C ATOM 166 CG PRO A 14 11.217 -6.998 8.813 1.00 0.00 C ATOM 167 CD PRO A 14 10.551 -6.534 7.505 1.00 0.00 C ATOM 0 HA PRO A 14 9.072 -9.481 8.035 1.00 0.00 H new ATOM 0 HB2 PRO A 14 10.441 -8.475 10.229 1.00 0.00 H new ATOM 0 HB3 PRO A 14 11.283 -9.185 8.866 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.033 -6.284 9.616 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.298 -7.070 8.693 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.169 -5.517 7.592 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.257 -6.539 6.675 1.00 0.00 H new ATOM 175 N ALA A 15 7.575 -6.900 9.110 1.00 0.00 N ATOM 176 CA ALA A 15 6.424 -6.477 9.959 1.00 0.00 C ATOM 177 C ALA A 15 5.836 -5.170 9.424 1.00 0.00 C ATOM 178 O ALA A 15 6.284 -4.636 8.428 1.00 0.00 O ATOM 179 CB ALA A 15 6.902 -6.266 11.396 1.00 0.00 C ATOM 0 H ALA A 15 7.887 -6.213 8.424 1.00 0.00 H new ATOM 0 HA ALA A 15 5.658 -7.252 9.936 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.062 -5.957 12.017 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.316 -7.198 11.782 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.670 -5.493 11.414 1.00 0.00 H new ATOM 185 N CYS A 16 4.835 -4.650 10.081 1.00 0.00 N ATOM 186 CA CYS A 16 4.217 -3.377 9.616 1.00 0.00 C ATOM 187 C CYS A 16 4.155 -2.388 10.780 1.00 0.00 C ATOM 188 O CYS A 16 4.331 -2.748 11.926 1.00 0.00 O ATOM 189 CB CYS A 16 2.796 -3.646 9.111 1.00 0.00 C ATOM 190 SG CYS A 16 2.853 -4.277 7.414 1.00 0.00 S ATOM 0 H CYS A 16 4.419 -5.053 10.921 1.00 0.00 H new ATOM 0 HA CYS A 16 4.818 -2.961 8.808 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.301 -4.368 9.760 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.208 -2.729 9.148 1.00 0.00 H new ATOM 195 N THR A 17 3.898 -1.142 10.494 1.00 0.00 N ATOM 196 CA THR A 17 3.816 -0.129 11.582 1.00 0.00 C ATOM 197 C THR A 17 2.352 0.070 11.969 1.00 0.00 C ATOM 198 O THR A 17 1.460 -0.503 11.375 1.00 0.00 O ATOM 199 CB THR A 17 4.401 1.197 11.092 1.00 0.00 C ATOM 200 OG1 THR A 17 4.239 1.294 9.685 1.00 0.00 O ATOM 201 CG2 THR A 17 5.888 1.262 11.443 1.00 0.00 C ATOM 0 H THR A 17 3.741 -0.782 9.553 1.00 0.00 H new ATOM 0 HA THR A 17 4.382 -0.473 12.448 1.00 0.00 H new ATOM 0 HB THR A 17 3.880 2.024 11.575 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.612 2.144 9.371 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.303 2.207 11.093 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.010 1.190 12.524 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.412 0.436 10.962 1.00 0.00 H new ATOM 209 N MET A 18 2.092 0.881 12.958 1.00 0.00 N ATOM 210 CA MET A 18 0.681 1.112 13.372 1.00 0.00 C ATOM 211 C MET A 18 0.064 2.203 12.494 1.00 0.00 C ATOM 212 O MET A 18 -0.993 2.725 12.786 1.00 0.00 O ATOM 213 CB MET A 18 0.646 1.551 14.839 1.00 0.00 C ATOM 214 CG MET A 18 0.031 0.435 15.686 1.00 0.00 C ATOM 215 SD MET A 18 -1.199 1.141 16.812 1.00 0.00 S ATOM 216 CE MET A 18 -2.003 -0.414 17.273 1.00 0.00 C ATOM 0 H MET A 18 2.793 1.391 13.495 1.00 0.00 H new ATOM 0 HA MET A 18 0.111 0.190 13.256 1.00 0.00 H new ATOM 0 HB2 MET A 18 1.654 1.774 15.188 1.00 0.00 H new ATOM 0 HB3 MET A 18 0.063 2.466 14.943 1.00 0.00 H new ATOM 0 HG2 MET A 18 -0.435 -0.310 15.042 1.00 0.00 H new ATOM 0 HG3 MET A 18 0.809 -0.076 16.254 1.00 0.00 H new ATOM 0 HE1 MET A 18 -2.810 -0.211 17.977 1.00 0.00 H new ATOM 0 HE2 MET A 18 -2.410 -0.892 16.382 1.00 0.00 H new ATOM 0 HE3 MET A 18 -1.274 -1.077 17.739 1.00 0.00 H new ATOM 226 N GLU A 19 0.718 2.552 11.419 1.00 0.00 N ATOM 227 CA GLU A 19 0.169 3.606 10.521 1.00 0.00 C ATOM 228 C GLU A 19 -1.267 3.252 10.133 1.00 0.00 C ATOM 229 O GLU A 19 -1.669 2.105 10.184 1.00 0.00 O ATOM 230 CB GLU A 19 1.030 3.699 9.259 1.00 0.00 C ATOM 231 CG GLU A 19 0.735 5.012 8.532 1.00 0.00 C ATOM 232 CD GLU A 19 2.043 5.619 8.020 1.00 0.00 C ATOM 233 OE1 GLU A 19 2.652 6.373 8.761 1.00 0.00 O ATOM 234 OE2 GLU A 19 2.413 5.318 6.897 1.00 0.00 O ATOM 0 H GLU A 19 1.609 2.152 11.125 1.00 0.00 H new ATOM 0 HA GLU A 19 0.178 4.565 11.040 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.086 3.647 9.523 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.823 2.854 8.603 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.054 4.834 7.699 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.238 5.709 9.206 1.00 0.00 H new ATOM 241 N TYR A 20 -2.046 4.224 9.744 1.00 0.00 N ATOM 242 CA TYR A 20 -3.455 3.941 9.355 1.00 0.00 C ATOM 243 C TYR A 20 -3.832 4.797 8.149 1.00 0.00 C ATOM 244 O TYR A 20 -4.948 5.258 8.019 1.00 0.00 O ATOM 245 CB TYR A 20 -4.380 4.278 10.517 1.00 0.00 C ATOM 246 CG TYR A 20 -5.713 3.599 10.315 1.00 0.00 C ATOM 247 CD1 TYR A 20 -5.765 2.231 10.018 1.00 0.00 C ATOM 248 CD2 TYR A 20 -6.898 4.338 10.419 1.00 0.00 C ATOM 249 CE1 TYR A 20 -7.001 1.603 9.827 1.00 0.00 C ATOM 250 CE2 TYR A 20 -8.134 3.708 10.229 1.00 0.00 C ATOM 251 CZ TYR A 20 -8.186 2.341 9.931 1.00 0.00 C ATOM 252 OH TYR A 20 -9.404 1.723 9.742 1.00 0.00 O ATOM 0 H TYR A 20 -1.766 5.203 9.679 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.555 2.886 9.101 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.933 3.953 11.457 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.517 5.357 10.585 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.851 1.661 9.936 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.859 5.393 10.646 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -7.041 0.548 9.599 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -9.048 4.277 10.312 1.00 0.00 H new ATOM 0 HH TYR A 20 -10.124 2.379 9.851 1.00 0.00 H new ATOM 262 N ARG A 21 -2.901 5.008 7.269 1.00 0.00 N ATOM 263 CA ARG A 21 -3.183 5.832 6.061 1.00 0.00 C ATOM 264 C ARG A 21 -3.904 4.970 5.018 1.00 0.00 C ATOM 265 O ARG A 21 -3.437 3.902 4.677 1.00 0.00 O ATOM 266 CB ARG A 21 -1.863 6.342 5.475 1.00 0.00 C ATOM 267 CG ARG A 21 -1.453 7.633 6.187 1.00 0.00 C ATOM 268 CD ARG A 21 -2.295 8.796 5.663 1.00 0.00 C ATOM 269 NE ARG A 21 -1.522 9.547 4.633 1.00 0.00 N ATOM 270 CZ ARG A 21 -2.127 10.412 3.867 1.00 0.00 C ATOM 271 NH1 ARG A 21 -3.327 10.161 3.420 1.00 0.00 N ATOM 272 NH2 ARG A 21 -1.531 11.530 3.550 1.00 0.00 N ATOM 0 H ARG A 21 -1.950 4.644 7.332 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.812 6.679 6.334 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.085 5.587 5.592 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.973 6.523 4.406 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.591 7.527 7.263 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.395 7.832 6.020 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.224 8.421 5.234 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.568 9.460 6.483 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.521 9.384 4.527 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.792 9.288 3.670 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.800 10.838 2.821 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.594 11.726 3.901 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.003 12.207 2.951 1.00 0.00 H new ATOM 286 N PRO A 22 -5.026 5.453 4.543 1.00 0.00 N ATOM 287 CA PRO A 22 -5.832 4.734 3.540 1.00 0.00 C ATOM 288 C PRO A 22 -5.222 4.897 2.145 1.00 0.00 C ATOM 289 O PRO A 22 -5.141 5.986 1.618 1.00 0.00 O ATOM 290 CB PRO A 22 -7.199 5.416 3.620 1.00 0.00 C ATOM 291 CG PRO A 22 -6.951 6.820 4.223 1.00 0.00 C ATOM 292 CD PRO A 22 -5.598 6.752 4.955 1.00 0.00 C ATOM 0 HA PRO A 22 -5.885 3.661 3.724 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.654 5.492 2.632 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.884 4.841 4.243 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.931 7.579 3.441 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.751 7.093 4.912 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.949 7.581 4.670 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.727 6.805 6.036 1.00 0.00 H new ATOM 300 N LEU A 23 -4.796 3.820 1.546 1.00 0.00 N ATOM 301 CA LEU A 23 -4.195 3.909 0.184 1.00 0.00 C ATOM 302 C LEU A 23 -5.055 3.122 -0.801 1.00 0.00 C ATOM 303 O LEU A 23 -5.212 1.924 -0.677 1.00 0.00 O ATOM 304 CB LEU A 23 -2.787 3.313 0.209 1.00 0.00 C ATOM 305 CG LEU A 23 -1.802 4.354 0.743 1.00 0.00 C ATOM 306 CD1 LEU A 23 -1.019 3.761 1.916 1.00 0.00 C ATOM 307 CD2 LEU A 23 -0.829 4.750 -0.370 1.00 0.00 C ATOM 0 H LEU A 23 -4.838 2.880 1.941 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.146 4.954 -0.124 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.768 2.423 0.838 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.495 3.001 -0.794 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.350 5.234 1.080 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.317 4.503 2.297 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.711 3.476 2.708 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.470 2.881 1.580 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.126 5.492 0.008 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.282 3.869 -0.705 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.386 5.171 -1.207 1.00 0.00 H new ATOM 319 N CYS A 24 -5.609 3.774 -1.787 1.00 0.00 N ATOM 320 CA CYS A 24 -6.446 3.033 -2.770 1.00 0.00 C ATOM 321 C CYS A 24 -5.564 2.575 -3.931 1.00 0.00 C ATOM 322 O CYS A 24 -5.304 3.325 -4.851 1.00 0.00 O ATOM 323 CB CYS A 24 -7.564 3.932 -3.303 1.00 0.00 C ATOM 324 SG CYS A 24 -9.155 3.283 -2.742 1.00 0.00 S ATOM 0 H CYS A 24 -5.519 4.776 -1.953 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.895 2.170 -2.278 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -7.427 4.954 -2.948 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.534 3.966 -4.392 1.00 0.00 H new ATOM 329 N GLY A 25 -5.099 1.355 -3.891 1.00 0.00 N ATOM 330 CA GLY A 25 -4.236 0.845 -4.990 1.00 0.00 C ATOM 331 C GLY A 25 -5.007 0.898 -6.307 1.00 0.00 C ATOM 332 O GLY A 25 -6.222 0.922 -6.322 1.00 0.00 O ATOM 0 H GLY A 25 -5.282 0.689 -3.140 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.329 1.445 -5.063 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.926 -0.178 -4.779 1.00 0.00 H new ATOM 336 N SER A 26 -4.305 0.914 -7.414 1.00 0.00 N ATOM 337 CA SER A 26 -4.981 0.968 -8.745 1.00 0.00 C ATOM 338 C SER A 26 -6.093 -0.085 -8.821 1.00 0.00 C ATOM 339 O SER A 26 -6.979 0.000 -9.648 1.00 0.00 O ATOM 340 CB SER A 26 -3.953 0.697 -9.842 1.00 0.00 C ATOM 341 OG SER A 26 -4.620 0.208 -10.998 1.00 0.00 O ATOM 0 H SER A 26 -3.286 0.892 -7.451 1.00 0.00 H new ATOM 0 HA SER A 26 -5.420 1.956 -8.880 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.409 1.611 -10.081 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.218 -0.030 -9.497 1.00 0.00 H new ATOM 0 HG SER A 26 -3.964 0.034 -11.705 1.00 0.00 H new ATOM 347 N ASP A 27 -6.061 -1.073 -7.967 1.00 0.00 N ATOM 348 CA ASP A 27 -7.122 -2.122 -7.995 1.00 0.00 C ATOM 349 C ASP A 27 -8.333 -1.655 -7.181 1.00 0.00 C ATOM 350 O ASP A 27 -9.115 -2.452 -6.702 1.00 0.00 O ATOM 351 CB ASP A 27 -6.571 -3.413 -7.389 1.00 0.00 C ATOM 352 CG ASP A 27 -6.338 -3.217 -5.890 1.00 0.00 C ATOM 353 OD1 ASP A 27 -5.943 -2.126 -5.511 1.00 0.00 O ATOM 354 OD2 ASP A 27 -6.558 -4.159 -5.147 1.00 0.00 O ATOM 0 H ASP A 27 -5.346 -1.199 -7.251 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.428 -2.300 -9.026 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.271 -4.232 -7.555 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.637 -3.688 -7.880 1.00 0.00 H new ATOM 359 N ASN A 28 -8.490 -0.371 -7.020 1.00 0.00 N ATOM 360 CA ASN A 28 -9.643 0.151 -6.237 1.00 0.00 C ATOM 361 C ASN A 28 -9.690 -0.547 -4.881 1.00 0.00 C ATOM 362 O ASN A 28 -10.739 -0.927 -4.401 1.00 0.00 O ATOM 363 CB ASN A 28 -10.944 -0.121 -6.997 1.00 0.00 C ATOM 364 CG ASN A 28 -11.845 1.113 -6.915 1.00 0.00 C ATOM 365 OD1 ASN A 28 -11.460 2.124 -6.362 1.00 0.00 O ATOM 366 ND2 ASN A 28 -13.038 1.074 -7.442 1.00 0.00 N ATOM 0 H ASN A 28 -7.866 0.342 -7.399 1.00 0.00 H new ATOM 0 HA ASN A 28 -9.528 1.225 -6.091 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.727 -0.359 -8.038 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.453 -0.986 -6.572 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -13.646 1.891 -7.389 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -13.363 0.226 -7.907 1.00 0.00 H new ATOM 373 N LYS A 29 -8.557 -0.723 -4.258 1.00 0.00 N ATOM 374 CA LYS A 29 -8.543 -1.403 -2.931 1.00 0.00 C ATOM 375 C LYS A 29 -7.934 -0.472 -1.878 1.00 0.00 C ATOM 376 O LYS A 29 -6.832 0.005 -2.027 1.00 0.00 O ATOM 377 CB LYS A 29 -7.709 -2.680 -3.029 1.00 0.00 C ATOM 378 CG LYS A 29 -7.831 -3.467 -1.724 1.00 0.00 C ATOM 379 CD LYS A 29 -8.950 -4.502 -1.852 1.00 0.00 C ATOM 380 CE LYS A 29 -9.143 -5.216 -0.513 1.00 0.00 C ATOM 381 NZ LYS A 29 -8.519 -6.568 -0.574 1.00 0.00 N ATOM 0 H LYS A 29 -7.645 -0.428 -4.607 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.563 -1.652 -2.640 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.051 -3.288 -3.867 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.665 -2.432 -3.221 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -6.887 -3.963 -1.497 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.042 -2.789 -0.897 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.877 -4.015 -2.153 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.703 -5.225 -2.629 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.693 -4.632 0.290 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.205 -5.304 -0.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.651 -7.053 0.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.968 -7.124 -1.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.502 -6.473 -0.771 1.00 0.00 H new ATOM 395 N THR A 30 -8.640 -0.212 -0.811 1.00 0.00 N ATOM 396 CA THR A 30 -8.084 0.689 0.242 1.00 0.00 C ATOM 397 C THR A 30 -7.101 -0.093 1.115 1.00 0.00 C ATOM 398 O THR A 30 -7.253 -1.279 1.326 1.00 0.00 O ATOM 399 CB THR A 30 -9.219 1.231 1.115 1.00 0.00 C ATOM 400 OG1 THR A 30 -10.204 1.844 0.292 1.00 0.00 O ATOM 401 CG2 THR A 30 -8.652 2.260 2.093 1.00 0.00 C ATOM 0 H THR A 30 -9.572 -0.581 -0.622 1.00 0.00 H new ATOM 0 HA THR A 30 -7.568 1.522 -0.235 1.00 0.00 H new ATOM 0 HB THR A 30 -9.677 0.413 1.670 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.790 2.146 -0.543 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.456 2.650 2.718 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.899 1.787 2.724 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.196 3.078 1.536 1.00 0.00 H new ATOM 409 N TYR A 31 -6.085 0.561 1.616 1.00 0.00 N ATOM 410 CA TYR A 31 -5.089 -0.146 2.461 1.00 0.00 C ATOM 411 C TYR A 31 -4.965 0.548 3.817 1.00 0.00 C ATOM 412 O TYR A 31 -5.419 1.658 4.005 1.00 0.00 O ATOM 413 CB TYR A 31 -3.745 -0.127 1.744 1.00 0.00 C ATOM 414 CG TYR A 31 -3.724 -1.235 0.722 1.00 0.00 C ATOM 415 CD1 TYR A 31 -3.727 -2.571 1.137 1.00 0.00 C ATOM 416 CD2 TYR A 31 -3.717 -0.925 -0.642 1.00 0.00 C ATOM 417 CE1 TYR A 31 -3.722 -3.599 0.188 1.00 0.00 C ATOM 418 CE2 TYR A 31 -3.716 -1.952 -1.593 1.00 0.00 C ATOM 419 CZ TYR A 31 -3.717 -3.288 -1.177 1.00 0.00 C ATOM 420 OH TYR A 31 -3.719 -4.300 -2.115 1.00 0.00 O ATOM 0 H TYR A 31 -5.906 1.555 1.474 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.409 -1.175 2.627 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.590 0.837 1.259 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.933 -0.258 2.460 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.733 -2.809 2.190 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.712 0.107 -0.961 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.722 -4.631 0.508 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.714 -1.714 -2.646 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.629 -4.428 -2.457 1.00 0.00 H new ATOM 430 N GLY A 32 -4.353 -0.109 4.763 1.00 0.00 N ATOM 431 CA GLY A 32 -4.194 0.497 6.114 1.00 0.00 C ATOM 432 C GLY A 32 -2.970 1.411 6.118 1.00 0.00 C ATOM 433 O GLY A 32 -2.851 2.301 6.938 1.00 0.00 O ATOM 0 H GLY A 32 -3.955 -1.042 4.658 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.086 1.065 6.378 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.080 -0.285 6.865 1.00 0.00 H new ATOM 437 N ASN A 33 -2.061 1.203 5.206 1.00 0.00 N ATOM 438 CA ASN A 33 -0.850 2.065 5.155 1.00 0.00 C ATOM 439 C ASN A 33 0.105 1.551 4.076 1.00 0.00 C ATOM 440 O ASN A 33 -0.108 0.511 3.484 1.00 0.00 O ATOM 441 CB ASN A 33 -0.144 2.052 6.515 1.00 0.00 C ATOM 442 CG ASN A 33 -0.029 0.614 7.022 1.00 0.00 C ATOM 443 OD1 ASN A 33 -0.034 -0.319 6.246 1.00 0.00 O ATOM 444 ND2 ASN A 33 0.078 0.393 8.304 1.00 0.00 N ATOM 0 H ASN A 33 -2.106 0.473 4.495 1.00 0.00 H new ATOM 0 HA ASN A 33 -1.149 3.086 4.916 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.847 2.497 6.425 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -0.701 2.657 7.231 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.157 -0.563 8.652 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.082 1.176 8.958 1.00 0.00 H new ATOM 451 N LYS A 34 1.147 2.284 3.810 1.00 0.00 N ATOM 452 CA LYS A 34 2.123 1.866 2.763 1.00 0.00 C ATOM 453 C LYS A 34 2.666 0.466 3.063 1.00 0.00 C ATOM 454 O LYS A 34 3.264 -0.163 2.215 1.00 0.00 O ATOM 455 CB LYS A 34 3.286 2.860 2.722 1.00 0.00 C ATOM 456 CG LYS A 34 4.402 2.301 1.837 1.00 0.00 C ATOM 457 CD LYS A 34 5.291 3.448 1.351 1.00 0.00 C ATOM 458 CE LYS A 34 6.152 3.955 2.509 1.00 0.00 C ATOM 459 NZ LYS A 34 7.560 3.504 2.317 1.00 0.00 N ATOM 0 H LYS A 34 1.368 3.164 4.276 1.00 0.00 H new ATOM 0 HA LYS A 34 1.614 1.849 1.799 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.945 3.820 2.333 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.661 3.039 3.730 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.996 1.578 2.396 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.975 1.772 0.985 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.927 3.108 0.534 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.676 4.258 0.960 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.111 5.043 2.557 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.765 3.579 3.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.145 3.849 3.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.591 2.465 2.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.927 3.883 1.421 1.00 0.00 H new ATOM 473 N CYS A 35 2.467 -0.038 4.252 1.00 0.00 N ATOM 474 CA CYS A 35 2.981 -1.396 4.561 1.00 0.00 C ATOM 475 C CYS A 35 2.011 -2.428 3.987 1.00 0.00 C ATOM 476 O CYS A 35 2.409 -3.444 3.453 1.00 0.00 O ATOM 477 CB CYS A 35 3.083 -1.563 6.072 1.00 0.00 C ATOM 478 SG CYS A 35 4.096 -3.016 6.445 1.00 0.00 S ATOM 0 H CYS A 35 1.975 0.430 5.013 1.00 0.00 H new ATOM 0 HA CYS A 35 3.968 -1.536 4.120 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.525 -0.673 6.519 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.089 -1.677 6.505 1.00 0.00 H new ATOM 483 N ASN A 36 0.738 -2.160 4.075 1.00 0.00 N ATOM 484 CA ASN A 36 -0.267 -3.100 3.517 1.00 0.00 C ATOM 485 C ASN A 36 -0.366 -2.854 2.010 1.00 0.00 C ATOM 486 O ASN A 36 -0.849 -3.679 1.262 1.00 0.00 O ATOM 487 CB ASN A 36 -1.623 -2.831 4.170 1.00 0.00 C ATOM 488 CG ASN A 36 -2.270 -4.158 4.574 1.00 0.00 C ATOM 489 OD1 ASN A 36 -3.249 -4.572 3.987 1.00 0.00 O ATOM 490 ND2 ASN A 36 -1.761 -4.844 5.559 1.00 0.00 N ATOM 0 H ASN A 36 0.351 -1.324 4.513 1.00 0.00 H new ATOM 0 HA ASN A 36 0.025 -4.132 3.711 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.496 -2.195 5.046 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.272 -2.294 3.477 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -2.185 -5.729 5.837 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.939 -4.496 6.052 1.00 0.00 H new ATOM 497 N PHE A 37 0.096 -1.715 1.571 1.00 0.00 N ATOM 498 CA PHE A 37 0.046 -1.383 0.121 1.00 0.00 C ATOM 499 C PHE A 37 1.220 -2.055 -0.590 1.00 0.00 C ATOM 500 O PHE A 37 1.074 -2.624 -1.653 1.00 0.00 O ATOM 501 CB PHE A 37 0.154 0.136 -0.040 1.00 0.00 C ATOM 502 CG PHE A 37 0.215 0.495 -1.506 1.00 0.00 C ATOM 503 CD1 PHE A 37 -0.958 0.522 -2.270 1.00 0.00 C ATOM 504 CD2 PHE A 37 1.444 0.807 -2.100 1.00 0.00 C ATOM 505 CE1 PHE A 37 -0.902 0.860 -3.626 1.00 0.00 C ATOM 506 CE2 PHE A 37 1.500 1.147 -3.456 1.00 0.00 C ATOM 507 CZ PHE A 37 0.328 1.173 -4.219 1.00 0.00 C ATOM 0 H PHE A 37 0.510 -0.994 2.162 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.890 -1.736 -0.312 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.703 0.622 0.427 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.045 0.502 0.470 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -1.906 0.282 -1.812 1.00 0.00 H new ATOM 0 HD2 PHE A 37 2.349 0.785 -1.511 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.807 0.880 -4.216 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.448 1.389 -3.913 1.00 0.00 H new ATOM 0 HZ PHE A 37 0.371 1.435 -5.266 1.00 0.00 H new ATOM 517 N CYS A 38 2.385 -1.995 -0.006 1.00 0.00 N ATOM 518 CA CYS A 38 3.571 -2.630 -0.641 1.00 0.00 C ATOM 519 C CYS A 38 3.506 -4.142 -0.430 1.00 0.00 C ATOM 520 O CYS A 38 3.977 -4.912 -1.243 1.00 0.00 O ATOM 521 CB CYS A 38 4.848 -2.074 -0.009 1.00 0.00 C ATOM 522 SG CYS A 38 5.097 -0.370 -0.561 1.00 0.00 S ATOM 0 H CYS A 38 2.566 -1.533 0.885 1.00 0.00 H new ATOM 0 HA CYS A 38 3.576 -2.413 -1.709 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.774 -2.109 1.078 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.704 -2.688 -0.290 1.00 0.00 H new ATOM 527 N ASN A 39 2.919 -4.577 0.652 1.00 0.00 N ATOM 528 CA ASN A 39 2.819 -6.040 0.902 1.00 0.00 C ATOM 529 C ASN A 39 1.746 -6.622 -0.009 1.00 0.00 C ATOM 530 O ASN A 39 1.931 -7.655 -0.621 1.00 0.00 O ATOM 531 CB ASN A 39 2.451 -6.295 2.364 1.00 0.00 C ATOM 532 CG ASN A 39 3.719 -6.606 3.162 1.00 0.00 C ATOM 533 OD1 ASN A 39 4.665 -7.153 2.631 1.00 0.00 O ATOM 534 ND2 ASN A 39 3.778 -6.279 4.425 1.00 0.00 N ATOM 0 H ASN A 39 2.506 -3.983 1.371 1.00 0.00 H new ATOM 0 HA ASN A 39 3.778 -6.515 0.694 1.00 0.00 H new ATOM 0 HB2 ASN A 39 1.950 -5.422 2.782 1.00 0.00 H new ATOM 0 HB3 ASN A 39 1.751 -7.127 2.434 1.00 0.00 H new ATOM 0 HD21 ASN A 39 4.618 -6.483 4.966 1.00 0.00 H new ATOM 0 HD22 ASN A 39 2.984 -5.820 4.871 1.00 0.00 H new ATOM 541 N ALA A 40 0.636 -5.953 -0.131 1.00 0.00 N ATOM 542 CA ALA A 40 -0.422 -6.464 -1.038 1.00 0.00 C ATOM 543 C ALA A 40 0.186 -6.542 -2.431 1.00 0.00 C ATOM 544 O ALA A 40 -0.149 -7.393 -3.233 1.00 0.00 O ATOM 545 CB ALA A 40 -1.612 -5.504 -1.053 1.00 0.00 C ATOM 0 H ALA A 40 0.418 -5.082 0.354 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.776 -7.440 -0.705 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.382 -5.889 -1.722 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.019 -5.413 -0.046 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.285 -4.525 -1.402 1.00 0.00 H new ATOM 551 N VAL A 41 1.106 -5.658 -2.708 1.00 0.00 N ATOM 552 CA VAL A 41 1.781 -5.662 -4.029 1.00 0.00 C ATOM 553 C VAL A 41 2.732 -6.855 -4.085 1.00 0.00 C ATOM 554 O VAL A 41 2.959 -7.436 -5.127 1.00 0.00 O ATOM 555 CB VAL A 41 2.576 -4.365 -4.197 1.00 0.00 C ATOM 556 CG1 VAL A 41 3.467 -4.467 -5.437 1.00 0.00 C ATOM 557 CG2 VAL A 41 1.609 -3.191 -4.361 1.00 0.00 C ATOM 0 H VAL A 41 1.419 -4.929 -2.067 1.00 0.00 H new ATOM 0 HA VAL A 41 1.043 -5.736 -4.828 1.00 0.00 H new ATOM 0 HB VAL A 41 3.197 -4.205 -3.316 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.033 -3.543 -5.556 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.157 -5.303 -5.321 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.847 -4.628 -6.319 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.175 -2.267 -4.481 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.987 -3.352 -5.242 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.975 -3.116 -3.478 1.00 0.00 H new ATOM 567 N VAL A 42 3.282 -7.234 -2.961 1.00 0.00 N ATOM 568 CA VAL A 42 4.208 -8.397 -2.945 1.00 0.00 C ATOM 569 C VAL A 42 3.407 -9.662 -3.253 1.00 0.00 C ATOM 570 O VAL A 42 3.886 -10.575 -3.896 1.00 0.00 O ATOM 571 CB VAL A 42 4.851 -8.520 -1.560 1.00 0.00 C ATOM 572 CG1 VAL A 42 5.528 -9.885 -1.431 1.00 0.00 C ATOM 573 CG2 VAL A 42 5.895 -7.414 -1.382 1.00 0.00 C ATOM 0 H VAL A 42 3.128 -6.787 -2.057 1.00 0.00 H new ATOM 0 HA VAL A 42 4.992 -8.262 -3.691 1.00 0.00 H new ATOM 0 HB VAL A 42 4.083 -8.422 -0.793 1.00 0.00 H new ATOM 0 HG11 VAL A 42 5.986 -9.973 -0.446 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.785 -10.673 -1.558 1.00 0.00 H new ATOM 0 HG13 VAL A 42 6.296 -9.984 -2.198 1.00 0.00 H new ATOM 0 HG21 VAL A 42 6.353 -7.501 -0.397 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.663 -7.512 -2.149 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.413 -6.441 -1.473 1.00 0.00 H new ATOM 583 N GLU A 43 2.185 -9.715 -2.801 1.00 0.00 N ATOM 584 CA GLU A 43 1.343 -10.914 -3.069 1.00 0.00 C ATOM 585 C GLU A 43 0.710 -10.784 -4.455 1.00 0.00 C ATOM 586 O GLU A 43 0.187 -11.735 -5.002 1.00 0.00 O ATOM 587 CB GLU A 43 0.241 -11.013 -2.010 1.00 0.00 C ATOM 588 CG GLU A 43 0.874 -11.094 -0.618 1.00 0.00 C ATOM 589 CD GLU A 43 1.250 -12.544 -0.315 1.00 0.00 C ATOM 590 OE1 GLU A 43 0.349 -13.332 -0.081 1.00 0.00 O ATOM 591 OE2 GLU A 43 2.433 -12.842 -0.321 1.00 0.00 O ATOM 0 H GLU A 43 1.733 -8.980 -2.258 1.00 0.00 H new ATOM 0 HA GLU A 43 1.961 -11.811 -3.031 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.416 -10.146 -2.072 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.375 -11.893 -2.193 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.759 -10.460 -0.572 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.176 -10.723 0.133 1.00 0.00 H new ATOM 598 N SER A 44 0.758 -9.613 -5.028 1.00 0.00 N ATOM 599 CA SER A 44 0.165 -9.419 -6.381 1.00 0.00 C ATOM 600 C SER A 44 1.219 -9.721 -7.449 1.00 0.00 C ATOM 601 O SER A 44 0.951 -9.659 -8.632 1.00 0.00 O ATOM 602 CB SER A 44 -0.305 -7.971 -6.527 1.00 0.00 C ATOM 603 OG SER A 44 -1.306 -7.901 -7.534 1.00 0.00 O ATOM 0 H SER A 44 1.183 -8.781 -4.617 1.00 0.00 H new ATOM 0 HA SER A 44 -0.683 -10.093 -6.506 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.701 -7.608 -5.579 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.536 -7.328 -6.788 1.00 0.00 H new ATOM 0 HG SER A 44 -0.923 -8.168 -8.395 1.00 0.00 H new ATOM 609 N ASN A 45 2.416 -10.047 -7.042 1.00 0.00 N ATOM 610 CA ASN A 45 3.484 -10.351 -8.037 1.00 0.00 C ATOM 611 C ASN A 45 3.999 -9.046 -8.651 1.00 0.00 C ATOM 612 O ASN A 45 4.811 -9.054 -9.555 1.00 0.00 O ATOM 613 CB ASN A 45 2.915 -11.247 -9.140 1.00 0.00 C ATOM 614 CG ASN A 45 4.062 -11.938 -9.881 1.00 0.00 C ATOM 615 OD1 ASN A 45 4.097 -11.947 -11.094 1.00 0.00 O ATOM 616 ND2 ASN A 45 5.007 -12.522 -9.197 1.00 0.00 N ATOM 0 H ASN A 45 2.700 -10.116 -6.065 1.00 0.00 H new ATOM 0 HA ASN A 45 4.306 -10.866 -7.540 1.00 0.00 H new ATOM 0 HB2 ASN A 45 2.246 -11.992 -8.709 1.00 0.00 H new ATOM 0 HB3 ASN A 45 2.324 -10.653 -9.837 1.00 0.00 H new ATOM 0 HD21 ASN A 45 5.775 -12.986 -9.682 1.00 0.00 H new ATOM 0 HD22 ASN A 45 4.978 -12.514 -8.177 1.00 0.00 H new ATOM 623 N GLY A 46 3.536 -7.925 -8.167 1.00 0.00 N ATOM 624 CA GLY A 46 4.001 -6.623 -8.723 1.00 0.00 C ATOM 625 C GLY A 46 2.972 -6.092 -9.722 1.00 0.00 C ATOM 626 O GLY A 46 3.268 -5.247 -10.543 1.00 0.00 O ATOM 0 H GLY A 46 2.856 -7.855 -7.410 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.145 -5.903 -7.917 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.966 -6.750 -9.213 1.00 0.00 H new ATOM 630 N THR A 47 1.764 -6.585 -9.664 1.00 0.00 N ATOM 631 CA THR A 47 0.717 -6.108 -10.613 1.00 0.00 C ATOM 632 C THR A 47 -0.207 -5.116 -9.902 1.00 0.00 C ATOM 633 O THR A 47 -1.188 -4.665 -10.458 1.00 0.00 O ATOM 634 CB THR A 47 -0.105 -7.301 -11.109 1.00 0.00 C ATOM 635 OG1 THR A 47 -0.919 -7.789 -10.050 1.00 0.00 O ATOM 636 CG2 THR A 47 0.837 -8.408 -11.589 1.00 0.00 C ATOM 0 H THR A 47 1.457 -7.297 -9.001 1.00 0.00 H new ATOM 0 HA THR A 47 1.195 -5.616 -11.460 1.00 0.00 H new ATOM 0 HB THR A 47 -0.741 -6.986 -11.937 1.00 0.00 H new ATOM 0 HG1 THR A 47 -1.446 -8.552 -10.367 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.251 -9.257 -11.942 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.456 -8.031 -12.403 1.00 0.00 H new ATOM 0 HG23 THR A 47 1.475 -8.725 -10.764 1.00 0.00 H new ATOM 644 N LEU A 48 0.099 -4.771 -8.682 1.00 0.00 N ATOM 645 CA LEU A 48 -0.763 -3.807 -7.945 1.00 0.00 C ATOM 646 C LEU A 48 -0.042 -2.463 -7.837 1.00 0.00 C ATOM 647 O LEU A 48 1.122 -2.399 -7.497 1.00 0.00 O ATOM 648 CB LEU A 48 -1.052 -4.349 -6.543 1.00 0.00 C ATOM 649 CG LEU A 48 -2.128 -3.491 -5.876 1.00 0.00 C ATOM 650 CD1 LEU A 48 -2.966 -4.361 -4.940 1.00 0.00 C ATOM 651 CD2 LEU A 48 -1.462 -2.372 -5.073 1.00 0.00 C ATOM 0 H LEU A 48 0.908 -5.115 -8.165 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.703 -3.673 -8.481 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.384 -5.385 -6.604 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.142 -4.341 -5.944 1.00 0.00 H new ATOM 0 HG LEU A 48 -2.772 -3.056 -6.641 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.733 -3.750 -4.464 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.440 -5.158 -5.512 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.323 -4.796 -4.175 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.228 -1.760 -4.597 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.818 -2.807 -4.308 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.864 -1.751 -5.741 1.00 0.00 H new ATOM 663 N THR A 49 -0.723 -1.389 -8.131 1.00 0.00 N ATOM 664 CA THR A 49 -0.071 -0.052 -8.053 1.00 0.00 C ATOM 665 C THR A 49 -0.887 0.869 -7.148 1.00 0.00 C ATOM 666 O THR A 49 -1.606 0.429 -6.273 1.00 0.00 O ATOM 667 CB THR A 49 0.011 0.564 -9.453 1.00 0.00 C ATOM 668 OG1 THR A 49 -1.163 1.321 -9.703 1.00 0.00 O ATOM 669 CG2 THR A 49 0.139 -0.546 -10.500 1.00 0.00 C ATOM 0 H THR A 49 -1.701 -1.380 -8.421 1.00 0.00 H new ATOM 0 HA THR A 49 0.933 -0.170 -7.644 1.00 0.00 H new ATOM 0 HB THR A 49 0.884 1.214 -9.512 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.112 1.718 -10.598 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.197 -0.103 -11.494 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.042 -1.125 -10.307 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.731 -1.201 -10.444 1.00 0.00 H new ATOM 677 N LEU A 50 -0.776 2.149 -7.361 1.00 0.00 N ATOM 678 CA LEU A 50 -1.535 3.126 -6.531 1.00 0.00 C ATOM 679 C LEU A 50 -2.384 4.008 -7.445 1.00 0.00 C ATOM 680 O LEU A 50 -1.961 4.403 -8.513 1.00 0.00 O ATOM 681 CB LEU A 50 -0.562 4.010 -5.750 1.00 0.00 C ATOM 682 CG LEU A 50 -1.355 4.987 -4.880 1.00 0.00 C ATOM 683 CD1 LEU A 50 -1.441 4.447 -3.451 1.00 0.00 C ATOM 684 CD2 LEU A 50 -0.651 6.345 -4.869 1.00 0.00 C ATOM 0 H LEU A 50 -0.186 2.565 -8.082 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.174 2.585 -5.833 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.087 3.394 -5.127 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.082 4.558 -6.438 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.360 5.100 -5.286 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.006 5.144 -2.832 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.942 3.479 -3.457 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -0.436 4.333 -3.044 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.215 7.042 -4.249 1.00 0.00 H new ATOM 0 HD22 LEU A 50 0.354 6.230 -4.463 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -0.590 6.731 -5.886 1.00 0.00 H new ATOM 696 N SER A 51 -3.575 4.332 -7.029 1.00 0.00 N ATOM 697 CA SER A 51 -4.445 5.199 -7.867 1.00 0.00 C ATOM 698 C SER A 51 -4.634 6.540 -7.159 1.00 0.00 C ATOM 699 O SER A 51 -4.817 7.562 -7.789 1.00 0.00 O ATOM 700 CB SER A 51 -5.804 4.532 -8.077 1.00 0.00 C ATOM 701 OG SER A 51 -6.066 3.642 -7.003 1.00 0.00 O ATOM 0 H SER A 51 -3.984 4.033 -6.143 1.00 0.00 H new ATOM 0 HA SER A 51 -3.977 5.354 -8.839 1.00 0.00 H new ATOM 0 HB2 SER A 51 -6.587 5.288 -8.136 1.00 0.00 H new ATOM 0 HB3 SER A 51 -5.813 3.990 -9.023 1.00 0.00 H new ATOM 0 HG SER A 51 -5.889 4.095 -6.152 1.00 0.00 H new ATOM 707 N HIS A 52 -4.577 6.551 -5.852 1.00 0.00 N ATOM 708 CA HIS A 52 -4.742 7.832 -5.122 1.00 0.00 C ATOM 709 C HIS A 52 -4.667 7.589 -3.615 1.00 0.00 C ATOM 710 O HIS A 52 -5.568 7.037 -3.010 1.00 0.00 O ATOM 711 CB HIS A 52 -6.095 8.457 -5.472 1.00 0.00 C ATOM 712 CG HIS A 52 -7.200 7.531 -5.051 1.00 0.00 C ATOM 713 ND1 HIS A 52 -7.842 7.652 -3.828 1.00 0.00 N ATOM 714 CD2 HIS A 52 -7.789 6.463 -5.681 1.00 0.00 C ATOM 715 CE1 HIS A 52 -8.771 6.680 -3.761 1.00 0.00 C ATOM 716 NE2 HIS A 52 -8.779 5.927 -4.865 1.00 0.00 N ATOM 0 H HIS A 52 -4.424 5.730 -5.266 1.00 0.00 H new ATOM 0 HA HIS A 52 -3.942 8.511 -5.416 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -6.203 9.420 -4.972 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.154 8.646 -6.544 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -7.524 6.095 -6.661 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -9.429 6.527 -2.918 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -9.382 5.130 -5.066 1.00 0.00 H new ATOM 724 N PHE A 53 -3.595 8.006 -3.005 1.00 0.00 N ATOM 725 CA PHE A 53 -3.441 7.823 -1.538 1.00 0.00 C ATOM 726 C PHE A 53 -4.752 8.191 -0.837 1.00 0.00 C ATOM 727 O PHE A 53 -5.041 9.349 -0.615 1.00 0.00 O ATOM 728 CB PHE A 53 -2.333 8.750 -1.034 1.00 0.00 C ATOM 729 CG PHE A 53 -1.016 8.400 -1.689 1.00 0.00 C ATOM 730 CD1 PHE A 53 -0.658 8.995 -2.907 1.00 0.00 C ATOM 731 CD2 PHE A 53 -0.146 7.493 -1.073 1.00 0.00 C ATOM 732 CE1 PHE A 53 0.568 8.680 -3.506 1.00 0.00 C ATOM 733 CE2 PHE A 53 1.078 7.178 -1.673 1.00 0.00 C ATOM 734 CZ PHE A 53 1.437 7.771 -2.889 1.00 0.00 C ATOM 0 H PHE A 53 -2.812 8.470 -3.465 1.00 0.00 H new ATOM 0 HA PHE A 53 -3.189 6.784 -1.324 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.590 9.787 -1.251 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.242 8.664 0.049 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.328 9.696 -3.383 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -0.420 7.036 -0.134 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.844 9.138 -4.444 1.00 0.00 H new ATOM 0 HE2 PHE A 53 1.747 6.476 -1.197 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.383 7.528 -3.351 1.00 0.00 H new ATOM 744 N GLY A 54 -5.545 7.219 -0.482 1.00 0.00 N ATOM 745 CA GLY A 54 -6.831 7.524 0.211 1.00 0.00 C ATOM 746 C GLY A 54 -7.840 6.408 -0.064 1.00 0.00 C ATOM 747 O GLY A 54 -7.814 5.780 -1.101 1.00 0.00 O ATOM 0 H GLY A 54 -5.360 6.228 -0.641 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.664 7.620 1.284 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -7.226 8.479 -0.137 1.00 0.00 H new ATOM 751 N LYS A 55 -8.733 6.158 0.853 1.00 0.00 N ATOM 752 CA LYS A 55 -9.741 5.084 0.630 1.00 0.00 C ATOM 753 C LYS A 55 -10.664 5.502 -0.518 1.00 0.00 C ATOM 754 O LYS A 55 -10.897 6.673 -0.741 1.00 0.00 O ATOM 755 CB LYS A 55 -10.560 4.884 1.910 1.00 0.00 C ATOM 756 CG LYS A 55 -11.570 3.748 1.710 1.00 0.00 C ATOM 757 CD LYS A 55 -12.963 4.227 2.120 1.00 0.00 C ATOM 758 CE LYS A 55 -12.918 4.769 3.550 1.00 0.00 C ATOM 759 NZ LYS A 55 -12.436 3.700 4.471 1.00 0.00 N ATOM 0 H LYS A 55 -8.808 6.649 1.744 1.00 0.00 H new ATOM 0 HA LYS A 55 -9.242 4.149 0.375 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -9.897 4.651 2.744 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -11.082 5.806 2.166 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -11.575 3.431 0.667 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -11.282 2.882 2.305 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -13.308 5.003 1.437 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -13.676 3.405 2.054 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -12.257 5.634 3.602 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -13.909 5.106 3.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -12.626 3.978 5.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -12.932 2.811 4.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -11.413 3.565 4.341 1.00 0.00 H new ATOM 773 N CYS A 56 -11.184 4.558 -1.251 1.00 0.00 N ATOM 774 CA CYS A 56 -12.080 4.909 -2.387 1.00 0.00 C ATOM 775 C CYS A 56 -13.507 5.106 -1.869 1.00 0.00 C ATOM 776 O CYS A 56 -14.321 5.625 -2.615 1.00 0.00 O ATOM 777 CB CYS A 56 -12.061 3.780 -3.419 1.00 0.00 C ATOM 778 SG CYS A 56 -10.444 3.729 -4.232 1.00 0.00 S ATOM 779 OXT CYS A 56 -13.760 4.734 -0.736 1.00 0.00 O ATOM 0 H CYS A 56 -11.027 3.560 -1.113 1.00 0.00 H new ATOM 0 HA CYS A 56 -11.733 5.831 -2.853 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -12.265 2.826 -2.933 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -12.847 3.936 -4.158 1.00 0.00 H new