USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 246 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -163:sc= 2.51 (180deg=1.59) USER MOD Single : A 19 GLN : amide:sc= -0.473 K(o=-0.47,f=-2.1!) USER MOD Single : A 22 LYS NZ :NH3+ 144:sc= 0.66 (180deg=0.104) USER MOD Single : A 23 ASN : amide:sc= 0.439 K(o=0.44,f=-3.9!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 178:sc= 0 (180deg=-0.0175) USER MOD Single : A 28 ASN : amide:sc= -0.15 X(o=-0.15,f=-0.35) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N ALA A 3 -2.720 -4.344 7.022 1.00 0.00 N ATOM 24 CA ALA A 3 -4.110 -4.224 6.584 1.00 0.00 C ATOM 25 C ALA A 3 -4.612 -2.768 6.631 1.00 0.00 C ATOM 26 O ALA A 3 -4.848 -2.241 7.722 1.00 0.00 O ATOM 27 CB ALA A 3 -4.972 -5.133 7.454 1.00 0.00 C ATOM 0 HA ALA A 3 -4.179 -4.533 5.541 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.013 -5.056 7.141 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.636 -6.164 7.347 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -4.883 -4.829 8.497 1.00 0.00 H new ATOM 33 N ILE A 4 -4.748 -2.112 5.474 1.00 0.00 N ATOM 34 CA ILE A 4 -5.187 -0.711 5.370 1.00 0.00 C ATOM 35 C ILE A 4 -6.061 -0.436 4.145 1.00 0.00 C ATOM 36 O ILE A 4 -6.033 -1.155 3.142 1.00 0.00 O ATOM 37 CB ILE A 4 -3.989 0.266 5.350 1.00 0.00 C ATOM 38 CG1 ILE A 4 -3.090 -0.015 4.133 1.00 0.00 C ATOM 39 CG2 ILE A 4 -3.221 0.280 6.682 1.00 0.00 C ATOM 40 CD1 ILE A 4 -1.766 0.729 4.196 1.00 0.00 C ATOM 0 H ILE A 4 -4.554 -2.542 4.570 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.790 -0.543 6.262 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.377 1.278 5.239 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.897 -1.086 4.069 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -3.619 0.269 3.223 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -2.390 0.982 6.615 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.891 0.586 7.485 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.837 -0.718 6.891 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -1.173 0.493 3.312 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.953 1.802 4.231 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.221 0.426 5.090 1.00 0.00 H new ATOM 52 N SER A 5 -6.772 0.691 4.197 1.00 0.00 N ATOM 53 CA SER A 5 -7.603 1.188 3.103 1.00 0.00 C ATOM 54 C SER A 5 -6.806 1.567 1.841 1.00 0.00 C ATOM 55 O SER A 5 -5.968 2.474 1.820 1.00 0.00 O ATOM 56 CB SER A 5 -8.507 2.328 3.598 1.00 0.00 C ATOM 57 OG SER A 5 -7.808 3.352 4.282 1.00 0.00 O ATOM 0 H SER A 5 -6.786 1.295 5.019 1.00 0.00 H new ATOM 0 HA SER A 5 -8.238 0.362 2.782 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.028 2.763 2.745 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.268 1.915 4.260 1.00 0.00 H new ATOM 0 HG SER A 5 -8.440 4.045 4.568 1.00 0.00 H new ATOM 63 N CYS A 6 -7.112 0.864 0.750 1.00 0.00 N ATOM 64 CA CYS A 6 -6.681 1.162 -0.622 1.00 0.00 C ATOM 65 C CYS A 6 -6.803 2.651 -0.990 1.00 0.00 C ATOM 66 O CYS A 6 -5.877 3.218 -1.568 1.00 0.00 O ATOM 67 CB CYS A 6 -7.587 0.381 -1.575 1.00 0.00 C ATOM 68 SG CYS A 6 -7.383 0.803 -3.322 1.00 0.00 S ATOM 0 H CYS A 6 -7.696 0.029 0.798 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.630 0.885 -0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.395 -0.684 -1.447 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.625 0.554 -1.292 1.00 0.00 H new ATOM 73 N VAL A 7 -7.919 3.283 -0.624 1.00 0.00 N ATOM 74 CA VAL A 7 -8.173 4.706 -0.855 1.00 0.00 C ATOM 75 C VAL A 7 -7.246 5.544 0.026 1.00 0.00 C ATOM 76 O VAL A 7 -6.348 6.201 -0.497 1.00 0.00 O ATOM 77 CB VAL A 7 -9.664 5.031 -0.633 1.00 0.00 C ATOM 78 CG1 VAL A 7 -9.952 6.533 -0.758 1.00 0.00 C ATOM 79 CG2 VAL A 7 -10.535 4.320 -1.681 1.00 0.00 C ATOM 0 H VAL A 7 -8.688 2.810 -0.149 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.952 4.958 -1.892 1.00 0.00 H new ATOM 0 HB VAL A 7 -9.900 4.691 0.375 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.014 6.715 -0.594 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.372 7.078 -0.014 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.675 6.875 -1.755 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.584 4.562 -1.507 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -10.247 4.651 -2.679 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.393 3.242 -1.601 1.00 0.00 H new ATOM 89 N GLY A 8 -7.396 5.458 1.354 1.00 0.00 N ATOM 90 CA GLY A 8 -6.557 6.159 2.341 1.00 0.00 C ATOM 91 C GLY A 8 -6.234 7.608 1.983 1.00 0.00 C ATOM 92 O GLY A 8 -7.141 8.419 1.765 1.00 0.00 O ATOM 0 H GLY A 8 -8.122 4.885 1.785 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.062 6.141 3.307 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.623 5.610 2.460 1.00 0.00 H new ATOM 96 N SER A 9 -4.932 7.896 1.856 1.00 0.00 N ATOM 97 CA SER A 9 -4.433 9.188 1.342 1.00 0.00 C ATOM 98 C SER A 9 -3.551 9.025 0.084 1.00 0.00 C ATOM 99 O SER A 9 -3.926 9.513 -0.990 1.00 0.00 O ATOM 100 CB SER A 9 -3.784 9.963 2.494 1.00 0.00 C ATOM 101 OG SER A 9 -2.975 11.022 2.014 1.00 0.00 O ATOM 0 H SER A 9 -4.190 7.242 2.106 1.00 0.00 H new ATOM 0 HA SER A 9 -5.266 9.790 0.980 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.559 10.363 3.148 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.179 9.285 3.095 1.00 0.00 H new ATOM 0 HG SER A 9 -2.576 11.498 2.772 1.00 0.00 H new ATOM 107 N PRO A 10 -2.411 8.313 0.149 1.00 0.00 N ATOM 108 CA PRO A 10 -1.647 7.903 -1.032 1.00 0.00 C ATOM 109 C PRO A 10 -2.259 6.643 -1.677 1.00 0.00 C ATOM 110 O PRO A 10 -3.298 6.168 -1.227 1.00 0.00 O ATOM 111 CB PRO A 10 -0.248 7.639 -0.486 1.00 0.00 C ATOM 112 CG PRO A 10 -0.541 7.063 0.900 1.00 0.00 C ATOM 113 CD PRO A 10 -1.737 7.879 1.364 1.00 0.00 C ATOM 0 HA PRO A 10 -1.646 8.655 -1.821 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.306 6.937 -1.109 1.00 0.00 H new ATOM 0 HB3 PRO A 10 0.345 8.552 -0.430 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.772 5.999 0.854 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.310 7.176 1.572 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.401 7.281 1.988 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.420 8.733 1.963 1.00 0.00 H new ATOM 121 N GLU A 11 -1.599 6.041 -2.671 1.00 0.00 N ATOM 122 CA GLU A 11 -2.074 4.820 -3.351 1.00 0.00 C ATOM 123 C GLU A 11 -1.919 3.543 -2.490 1.00 0.00 C ATOM 124 O GLU A 11 -2.888 3.110 -1.874 1.00 0.00 O ATOM 125 CB GLU A 11 -1.445 4.734 -4.754 1.00 0.00 C ATOM 126 CG GLU A 11 -2.128 5.725 -5.718 1.00 0.00 C ATOM 127 CD GLU A 11 -1.163 6.383 -6.711 1.00 0.00 C ATOM 128 OE1 GLU A 11 -0.963 5.855 -7.832 1.00 0.00 O ATOM 129 OE2 GLU A 11 -0.653 7.487 -6.390 1.00 0.00 O ATOM 0 H GLU A 11 -0.711 6.387 -3.034 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.153 4.890 -3.489 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.379 4.953 -4.694 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.541 3.719 -5.140 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.905 5.200 -6.274 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.622 6.503 -5.136 1.00 0.00 H new ATOM 136 N CYS A 12 -0.733 2.941 -2.352 1.00 0.00 N ATOM 137 CA CYS A 12 -0.559 1.733 -1.509 1.00 0.00 C ATOM 138 C CYS A 12 0.857 1.535 -0.928 1.00 0.00 C ATOM 139 O CYS A 12 1.007 1.575 0.294 1.00 0.00 O ATOM 140 CB CYS A 12 -1.074 0.487 -2.257 1.00 0.00 C ATOM 141 SG CYS A 12 -0.813 -1.125 -1.460 1.00 0.00 S ATOM 0 H CYS A 12 0.122 3.261 -2.807 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.170 1.893 -0.621 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.144 0.612 -2.425 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.598 0.460 -3.237 1.00 0.00 H new ATOM 146 N PRO A 13 1.932 1.401 -1.728 1.00 0.00 N ATOM 147 CA PRO A 13 3.268 1.129 -1.192 1.00 0.00 C ATOM 148 C PRO A 13 3.843 2.194 -0.226 1.00 0.00 C ATOM 149 O PRO A 13 4.562 1.795 0.700 1.00 0.00 O ATOM 150 CB PRO A 13 4.141 0.865 -2.417 1.00 0.00 C ATOM 151 CG PRO A 13 3.432 1.558 -3.570 1.00 0.00 C ATOM 152 CD PRO A 13 1.965 1.494 -3.176 1.00 0.00 C ATOM 0 HA PRO A 13 3.230 0.269 -0.524 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.146 1.263 -2.277 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.244 -0.204 -2.604 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.771 2.587 -3.689 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.616 1.050 -4.517 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.432 2.380 -3.520 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.478 0.632 -3.632 1.00 0.00 H new ATOM 160 N PRO A 14 3.484 3.499 -0.285 1.00 0.00 N ATOM 161 CA PRO A 14 3.971 4.464 0.703 1.00 0.00 C ATOM 162 C PRO A 14 3.148 4.463 2.007 1.00 0.00 C ATOM 163 O PRO A 14 3.513 5.148 2.959 1.00 0.00 O ATOM 164 CB PRO A 14 3.940 5.819 -0.004 1.00 0.00 C ATOM 165 CG PRO A 14 2.674 5.674 -0.834 1.00 0.00 C ATOM 166 CD PRO A 14 2.713 4.222 -1.297 1.00 0.00 C ATOM 0 HA PRO A 14 4.977 4.207 1.034 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.882 6.651 0.698 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.823 5.984 -0.621 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.782 5.883 -0.244 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.667 6.364 -1.678 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.706 3.813 -1.387 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.180 4.137 -2.278 1.00 0.00 H new ATOM 174 N LYS A 15 2.040 3.702 2.069 1.00 0.00 N ATOM 175 CA LYS A 15 1.243 3.465 3.288 1.00 0.00 C ATOM 176 C LYS A 15 1.369 2.042 3.852 1.00 0.00 C ATOM 177 O LYS A 15 1.000 1.826 5.003 1.00 0.00 O ATOM 178 CB LYS A 15 -0.218 3.927 3.100 1.00 0.00 C ATOM 179 CG LYS A 15 -1.036 3.243 1.986 1.00 0.00 C ATOM 180 CD LYS A 15 -2.560 3.314 2.227 1.00 0.00 C ATOM 181 CE LYS A 15 -3.254 4.508 1.583 1.00 0.00 C ATOM 182 NZ LYS A 15 -4.020 4.125 0.384 1.00 0.00 N ATOM 0 H LYS A 15 1.664 3.222 1.251 1.00 0.00 H new ATOM 0 HA LYS A 15 1.678 4.091 4.067 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.743 3.779 4.044 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.211 4.999 2.904 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.802 3.713 1.031 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.734 2.198 1.910 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.016 2.399 1.849 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.743 3.341 3.301 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.924 4.971 2.308 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.509 5.257 1.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.232 4.974 -0.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.460 3.461 -0.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.910 3.669 0.671 1.00 0.00 H new ATOM 196 N CYS A 16 1.940 1.092 3.099 1.00 0.00 N ATOM 197 CA CYS A 16 2.055 -0.327 3.486 1.00 0.00 C ATOM 198 C CYS A 16 3.004 -0.603 4.680 1.00 0.00 C ATOM 199 O CYS A 16 3.055 -1.724 5.192 1.00 0.00 O ATOM 200 CB CYS A 16 2.351 -1.173 2.231 1.00 0.00 C ATOM 201 SG CYS A 16 3.988 -1.943 2.070 1.00 0.00 S ATOM 0 H CYS A 16 2.344 1.289 2.184 1.00 0.00 H new ATOM 0 HA CYS A 16 1.092 -0.639 3.891 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.605 -1.967 2.183 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.197 -0.537 1.359 1.00 0.00 H new ATOM 206 N ARG A 17 3.753 0.421 5.115 1.00 0.00 N ATOM 207 CA ARG A 17 4.517 0.520 6.372 1.00 0.00 C ATOM 208 C ARG A 17 4.315 1.905 6.978 1.00 0.00 C ATOM 209 O ARG A 17 3.954 2.828 6.248 1.00 0.00 O ATOM 210 CB ARG A 17 6.025 0.294 6.172 1.00 0.00 C ATOM 211 CG ARG A 17 6.309 -0.966 5.372 1.00 0.00 C ATOM 212 CD ARG A 17 7.755 -1.416 5.530 1.00 0.00 C ATOM 213 NE ARG A 17 7.871 -2.803 5.065 1.00 0.00 N ATOM 214 CZ ARG A 17 8.565 -3.767 5.644 1.00 0.00 C ATOM 215 NH1 ARG A 17 9.499 -3.545 6.520 1.00 0.00 N ATOM 216 NH2 ARG A 17 8.296 -4.995 5.331 1.00 0.00 N ATOM 0 H ARG A 17 3.849 1.268 4.555 1.00 0.00 H new ATOM 0 HA ARG A 17 4.145 -0.263 7.033 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.456 1.154 5.659 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.514 0.225 7.144 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.641 -1.763 5.699 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.097 -0.784 4.318 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.417 -0.768 4.955 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.062 -1.340 6.573 1.00 0.00 H new ATOM 0 HE ARG A 17 7.367 -3.047 4.212 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.727 -2.588 6.791 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.004 -4.327 6.936 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.563 -5.199 4.652 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.817 -5.758 5.764 1.00 0.00 H new ATOM 230 N ALA A 18 4.678 2.086 8.247 1.00 0.00 N ATOM 231 CA ALA A 18 4.646 3.373 8.950 1.00 0.00 C ATOM 232 C ALA A 18 5.392 4.520 8.221 1.00 0.00 C ATOM 233 O ALA A 18 5.068 5.692 8.433 1.00 0.00 O ATOM 234 CB ALA A 18 5.228 3.148 10.350 1.00 0.00 C ATOM 0 H ALA A 18 5.012 1.321 8.833 1.00 0.00 H new ATOM 0 HA ALA A 18 3.609 3.707 8.992 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.220 4.087 10.903 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.626 2.410 10.880 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.253 2.787 10.264 1.00 0.00 H new ATOM 240 N GLN A 19 6.353 4.196 7.344 1.00 0.00 N ATOM 241 CA GLN A 19 7.090 5.137 6.482 1.00 0.00 C ATOM 242 C GLN A 19 7.120 4.745 4.984 1.00 0.00 C ATOM 243 O GLN A 19 7.663 5.488 4.162 1.00 0.00 O ATOM 244 CB GLN A 19 8.495 5.350 7.049 1.00 0.00 C ATOM 245 CG GLN A 19 9.344 4.076 7.100 1.00 0.00 C ATOM 246 CD GLN A 19 8.995 3.159 8.269 1.00 0.00 C ATOM 247 OE1 GLN A 19 8.264 2.187 8.124 1.00 0.00 O ATOM 248 NE2 GLN A 19 9.449 3.469 9.460 1.00 0.00 N ATOM 0 H GLN A 19 6.652 3.230 7.209 1.00 0.00 H new ATOM 0 HA GLN A 19 6.542 6.079 6.497 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.011 6.095 6.443 1.00 0.00 H new ATOM 0 HB3 GLN A 19 8.412 5.760 8.056 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.217 3.527 6.167 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.396 4.352 7.167 1.00 0.00 H new ATOM 0 HE21 GLN A 19 10.058 4.279 9.579 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.193 2.900 10.267 1.00 0.00 H new ATOM 257 N GLY A 20 6.528 3.596 4.632 1.00 0.00 N ATOM 258 CA GLY A 20 6.473 3.005 3.287 1.00 0.00 C ATOM 259 C GLY A 20 7.760 2.361 2.749 1.00 0.00 C ATOM 260 O GLY A 20 8.830 2.438 3.363 1.00 0.00 O ATOM 0 H GLY A 20 6.045 3.019 5.320 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.689 2.248 3.283 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.167 3.784 2.588 1.00 0.00 H new ATOM 264 N CYS A 21 7.610 1.638 1.632 1.00 0.00 N ATOM 265 CA CYS A 21 8.613 0.744 1.024 1.00 0.00 C ATOM 266 C CYS A 21 8.230 0.382 -0.442 1.00 0.00 C ATOM 267 O CYS A 21 7.581 1.184 -1.121 1.00 0.00 O ATOM 268 CB CYS A 21 8.717 -0.476 1.947 1.00 0.00 C ATOM 269 SG CYS A 21 10.191 -1.497 1.708 1.00 0.00 S ATOM 0 H CYS A 21 6.742 1.660 1.097 1.00 0.00 H new ATOM 0 HA CYS A 21 9.588 1.223 0.941 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.696 -0.132 2.981 1.00 0.00 H new ATOM 0 HB3 CYS A 21 7.835 -1.099 1.800 1.00 0.00 H new ATOM 274 N LYS A 22 8.642 -0.802 -0.930 1.00 0.00 N ATOM 275 CA LYS A 22 8.477 -1.304 -2.313 1.00 0.00 C ATOM 276 C LYS A 22 7.010 -1.563 -2.714 1.00 0.00 C ATOM 277 O LYS A 22 6.104 -1.462 -1.896 1.00 0.00 O ATOM 278 CB LYS A 22 9.324 -2.575 -2.538 1.00 0.00 C ATOM 279 CG LYS A 22 10.757 -2.529 -1.985 1.00 0.00 C ATOM 280 CD LYS A 22 11.544 -3.778 -2.417 1.00 0.00 C ATOM 281 CE LYS A 22 12.698 -4.087 -1.458 1.00 0.00 C ATOM 282 NZ LYS A 22 12.214 -4.671 -0.184 1.00 0.00 N ATOM 0 H LYS A 22 9.128 -1.476 -0.338 1.00 0.00 H new ATOM 0 HA LYS A 22 8.834 -0.504 -2.961 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.806 -3.419 -2.083 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.374 -2.771 -3.609 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.262 -1.632 -2.343 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.731 -2.467 -0.897 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.870 -4.634 -2.462 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.938 -3.629 -3.422 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.391 -4.780 -1.935 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.253 -3.172 -1.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.893 -5.384 0.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.120 -3.920 0.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.289 -5.120 -0.337 1.00 0.00 H new ATOM 296 N ASN A 23 6.817 -1.956 -3.979 1.00 0.00 N ATOM 297 CA ASN A 23 5.555 -2.041 -4.729 1.00 0.00 C ATOM 298 C ASN A 23 4.371 -2.692 -3.986 1.00 0.00 C ATOM 299 O ASN A 23 4.525 -3.692 -3.279 1.00 0.00 O ATOM 300 CB ASN A 23 5.764 -2.816 -6.054 1.00 0.00 C ATOM 301 CG ASN A 23 6.923 -2.369 -6.941 1.00 0.00 C ATOM 302 OD1 ASN A 23 8.055 -2.191 -6.495 1.00 0.00 O ATOM 303 ND2 ASN A 23 6.693 -2.224 -8.225 1.00 0.00 N ATOM 0 H ASN A 23 7.607 -2.248 -4.555 1.00 0.00 H new ATOM 0 HA ASN A 23 5.283 -0.998 -4.894 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.909 -3.869 -5.812 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.845 -2.746 -6.636 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.453 -1.964 -8.853 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.754 -2.372 -8.595 1.00 0.00 H new ATOM 310 N GLY A 24 3.165 -2.196 -4.280 1.00 0.00 N ATOM 311 CA GLY A 24 1.884 -2.766 -3.848 1.00 0.00 C ATOM 312 C GLY A 24 0.705 -2.306 -4.708 1.00 0.00 C ATOM 313 O GLY A 24 0.825 -1.361 -5.495 1.00 0.00 O ATOM 0 H GLY A 24 3.049 -1.356 -4.846 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.947 -3.854 -3.880 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.700 -2.488 -2.810 1.00 0.00 H new ATOM 317 N LYS A 25 -0.420 -3.010 -4.584 1.00 0.00 N ATOM 318 CA LYS A 25 -1.651 -2.839 -5.372 1.00 0.00 C ATOM 319 C LYS A 25 -2.895 -3.029 -4.494 1.00 0.00 C ATOM 320 O LYS A 25 -2.815 -3.558 -3.385 1.00 0.00 O ATOM 321 CB LYS A 25 -1.658 -3.866 -6.522 1.00 0.00 C ATOM 322 CG LYS A 25 -0.673 -3.597 -7.675 1.00 0.00 C ATOM 323 CD LYS A 25 -0.949 -2.277 -8.401 1.00 0.00 C ATOM 324 CE LYS A 25 -0.158 -2.177 -9.708 1.00 0.00 C ATOM 325 NZ LYS A 25 -0.423 -0.889 -10.388 1.00 0.00 N ATOM 0 H LYS A 25 -0.507 -3.757 -3.895 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.675 -1.827 -5.776 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.439 -4.849 -6.106 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.666 -3.912 -6.935 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.343 -3.583 -7.282 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.727 -4.417 -8.391 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.015 -2.193 -8.613 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.687 -1.442 -7.751 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.908 -2.271 -9.501 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.429 -3.003 -10.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.124 -0.844 -11.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.437 -0.813 -10.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.142 -0.104 -9.766 1.00 0.00 H new ATOM 339 N CYS A 26 -4.056 -2.624 -5.001 1.00 0.00 N ATOM 340 CA CYS A 26 -5.343 -2.843 -4.344 1.00 0.00 C ATOM 341 C CYS A 26 -6.083 -4.088 -4.846 1.00 0.00 C ATOM 342 O CYS A 26 -6.157 -4.329 -6.054 1.00 0.00 O ATOM 343 CB CYS A 26 -6.242 -1.627 -4.534 1.00 0.00 C ATOM 344 SG CYS A 26 -5.637 -0.110 -3.781 1.00 0.00 S ATOM 0 H CYS A 26 -4.132 -2.129 -5.890 1.00 0.00 H new ATOM 0 HA CYS A 26 -5.118 -3.001 -3.289 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -6.376 -1.456 -5.602 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -7.225 -1.853 -4.121 1.00 0.00 H new ATOM 349 N MET A 27 -6.688 -4.829 -3.912 1.00 0.00 N ATOM 350 CA MET A 27 -7.642 -5.905 -4.202 1.00 0.00 C ATOM 351 C MET A 27 -8.714 -5.951 -3.107 1.00 0.00 C ATOM 352 O MET A 27 -8.382 -5.969 -1.918 1.00 0.00 O ATOM 353 CB MET A 27 -6.903 -7.247 -4.329 1.00 0.00 C ATOM 354 CG MET A 27 -7.843 -8.402 -4.704 1.00 0.00 C ATOM 355 SD MET A 27 -8.842 -8.152 -6.200 1.00 0.00 S ATOM 356 CE MET A 27 -7.544 -8.094 -7.469 1.00 0.00 C ATOM 0 H MET A 27 -6.525 -4.695 -2.914 1.00 0.00 H new ATOM 0 HA MET A 27 -8.137 -5.711 -5.153 1.00 0.00 H new ATOM 0 HB2 MET A 27 -6.122 -7.158 -5.084 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.409 -7.477 -3.385 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.245 -9.304 -4.835 1.00 0.00 H new ATOM 0 HG3 MET A 27 -8.516 -8.585 -3.866 1.00 0.00 H new ATOM 0 HE1 MET A 27 -8.001 -7.980 -8.452 1.00 0.00 H new ATOM 0 HE2 MET A 27 -6.884 -7.249 -7.276 1.00 0.00 H new ATOM 0 HE3 MET A 27 -6.967 -9.018 -7.442 1.00 0.00 H new ATOM 366 N ASN A 28 -9.995 -5.940 -3.493 1.00 0.00 N ATOM 367 CA ASN A 28 -11.134 -5.802 -2.570 1.00 0.00 C ATOM 368 C ASN A 28 -10.983 -4.587 -1.617 1.00 0.00 C ATOM 369 O ASN A 28 -11.238 -4.666 -0.414 1.00 0.00 O ATOM 370 CB ASN A 28 -11.398 -7.157 -1.883 1.00 0.00 C ATOM 371 CG ASN A 28 -12.664 -7.169 -1.045 1.00 0.00 C ATOM 372 OD1 ASN A 28 -13.712 -6.658 -1.428 1.00 0.00 O ATOM 373 ND2 ASN A 28 -12.601 -7.722 0.138 1.00 0.00 N ATOM 0 H ASN A 28 -10.277 -6.028 -4.469 1.00 0.00 H new ATOM 0 HA ASN A 28 -12.037 -5.558 -3.129 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -11.467 -7.935 -2.644 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.548 -7.406 -1.248 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -13.423 -7.729 0.742 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.730 -8.147 0.457 1.00 0.00 H new ATOM 380 N ARG A 29 -10.487 -3.472 -2.169 1.00 0.00 N ATOM 381 CA ARG A 29 -10.071 -2.216 -1.523 1.00 0.00 C ATOM 382 C ARG A 29 -9.155 -2.309 -0.288 1.00 0.00 C ATOM 383 O ARG A 29 -9.101 -1.374 0.512 1.00 0.00 O ATOM 384 CB ARG A 29 -11.231 -1.211 -1.437 1.00 0.00 C ATOM 385 CG ARG A 29 -12.444 -1.718 -0.658 1.00 0.00 C ATOM 386 CD ARG A 29 -13.489 -0.605 -0.580 1.00 0.00 C ATOM 387 NE ARG A 29 -14.773 -1.135 -0.107 1.00 0.00 N ATOM 388 CZ ARG A 29 -15.911 -0.473 -0.014 1.00 0.00 C ATOM 389 NH1 ARG A 29 -16.005 0.801 -0.271 1.00 0.00 N ATOM 390 NH2 ARG A 29 -16.998 -1.100 0.317 1.00 0.00 N ATOM 0 H ARG A 29 -10.353 -3.420 -3.179 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.343 -1.789 -2.212 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.870 -0.296 -0.969 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -11.546 -0.949 -2.447 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -12.865 -2.596 -1.148 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -12.146 -2.025 0.345 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -13.143 0.180 0.093 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -13.617 -0.149 -1.562 1.00 0.00 H new ATOM 0 HE ARG A 29 -14.787 -2.114 0.179 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -15.178 1.326 -0.557 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -16.905 1.273 -0.186 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.972 -2.102 0.505 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -17.879 -0.591 0.390 1.00 0.00 H new ATOM 404 N LYS A 30 -8.374 -3.382 -0.157 1.00 0.00 N ATOM 405 CA LYS A 30 -7.242 -3.495 0.778 1.00 0.00 C ATOM 406 C LYS A 30 -5.926 -3.304 0.023 1.00 0.00 C ATOM 407 O LYS A 30 -5.816 -3.711 -1.132 1.00 0.00 O ATOM 408 CB LYS A 30 -7.304 -4.850 1.494 1.00 0.00 C ATOM 409 CG LYS A 30 -8.422 -4.923 2.543 1.00 0.00 C ATOM 410 CD LYS A 30 -8.154 -4.001 3.745 1.00 0.00 C ATOM 411 CE LYS A 30 -9.079 -4.319 4.920 1.00 0.00 C ATOM 412 NZ LYS A 30 -10.486 -3.936 4.665 1.00 0.00 N ATOM 0 H LYS A 30 -8.512 -4.225 -0.714 1.00 0.00 H new ATOM 0 HA LYS A 30 -7.301 -2.714 1.536 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.454 -5.638 0.756 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.346 -5.043 1.977 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.370 -4.648 2.081 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.524 -5.951 2.892 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.116 -4.107 4.060 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.292 -2.962 3.445 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.031 -5.387 5.135 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.721 -3.799 5.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.066 -4.175 5.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.540 -2.913 4.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.841 -4.451 3.834 1.00 0.00 H new ATOM 426 N CYS A 31 -4.942 -2.670 0.659 1.00 0.00 N ATOM 427 CA CYS A 31 -3.606 -2.439 0.093 1.00 0.00 C ATOM 428 C CYS A 31 -2.709 -3.665 0.326 1.00 0.00 C ATOM 429 O CYS A 31 -2.205 -3.876 1.434 1.00 0.00 O ATOM 430 CB CYS A 31 -3.019 -1.176 0.738 1.00 0.00 C ATOM 431 SG CYS A 31 -1.237 -0.859 0.521 1.00 0.00 S ATOM 0 H CYS A 31 -5.049 -2.294 1.601 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.670 -2.290 -0.985 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.562 -0.316 0.345 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.223 -1.221 1.808 1.00 0.00 H new ATOM 436 N LYS A 32 -2.487 -4.463 -0.719 1.00 0.00 N ATOM 437 CA LYS A 32 -1.578 -5.614 -0.702 1.00 0.00 C ATOM 438 C LYS A 32 -0.178 -5.173 -1.118 1.00 0.00 C ATOM 439 O LYS A 32 0.014 -4.672 -2.225 1.00 0.00 O ATOM 440 CB LYS A 32 -2.155 -6.719 -1.595 1.00 0.00 C ATOM 441 CG LYS A 32 -1.264 -7.975 -1.614 1.00 0.00 C ATOM 442 CD LYS A 32 -1.935 -9.157 -2.324 1.00 0.00 C ATOM 443 CE LYS A 32 -3.086 -9.727 -1.478 1.00 0.00 C ATOM 444 NZ LYS A 32 -3.880 -10.713 -2.245 1.00 0.00 N ATOM 0 H LYS A 32 -2.943 -4.326 -1.621 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.487 -6.024 0.304 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.151 -6.987 -1.241 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.269 -6.341 -2.611 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.323 -7.742 -2.112 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.021 -8.260 -0.590 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.316 -8.835 -3.293 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.198 -9.937 -2.515 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.683 -10.199 -0.582 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.733 -8.915 -1.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.649 -11.080 -1.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.284 -10.254 -3.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.266 -11.499 -2.540 1.00 0.00 H new ATOM 458 N CYS A 33 0.804 -5.372 -0.243 1.00 0.00 N ATOM 459 CA CYS A 33 2.202 -5.052 -0.549 1.00 0.00 C ATOM 460 C CYS A 33 2.900 -6.296 -1.114 1.00 0.00 C ATOM 461 O CYS A 33 2.820 -7.379 -0.530 1.00 0.00 O ATOM 462 CB CYS A 33 2.905 -4.441 0.674 1.00 0.00 C ATOM 463 SG CYS A 33 3.850 -2.940 0.293 1.00 0.00 S ATOM 0 H CYS A 33 0.659 -5.756 0.691 1.00 0.00 H new ATOM 0 HA CYS A 33 2.252 -4.285 -1.322 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.158 -4.207 1.433 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.576 -5.183 1.105 1.00 0.00 H new ATOM 468 N TYR A 34 3.566 -6.150 -2.257 1.00 0.00 N ATOM 469 CA TYR A 34 4.109 -7.272 -3.028 1.00 0.00 C ATOM 470 C TYR A 34 5.524 -7.657 -2.587 1.00 0.00 C ATOM 471 O TYR A 34 5.791 -8.842 -2.379 1.00 0.00 O ATOM 472 CB TYR A 34 4.094 -6.922 -4.528 1.00 0.00 C ATOM 473 CG TYR A 34 2.749 -6.808 -5.233 1.00 0.00 C ATOM 474 CD1 TYR A 34 1.557 -7.298 -4.654 1.00 0.00 C ATOM 475 CD2 TYR A 34 2.714 -6.279 -6.541 1.00 0.00 C ATOM 476 CE1 TYR A 34 0.364 -7.313 -5.398 1.00 0.00 C ATOM 477 CE2 TYR A 34 1.523 -6.314 -7.293 1.00 0.00 C ATOM 478 CZ TYR A 34 0.354 -6.868 -6.734 1.00 0.00 C ATOM 479 OH TYR A 34 -0.774 -7.018 -7.479 1.00 0.00 O ATOM 0 H TYR A 34 3.747 -5.240 -2.681 1.00 0.00 H new ATOM 0 HA TYR A 34 3.474 -8.138 -2.841 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.615 -5.973 -4.652 1.00 0.00 H new ATOM 0 HB3 TYR A 34 4.680 -7.678 -5.051 1.00 0.00 H new ATOM 0 HD1 TYR A 34 1.562 -7.662 -3.637 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.606 -5.845 -6.968 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -0.549 -7.667 -4.943 1.00 0.00 H new ATOM 0 HE2 TYR A 34 1.506 -5.917 -8.297 1.00 0.00 H new ATOM 0 HH TYR A 34 -0.622 -6.661 -8.379 1.00 0.00 H new ATOM 489 N TYR A 35 6.399 -6.657 -2.434 1.00 0.00 N ATOM 490 CA TYR A 35 7.846 -6.833 -2.203 1.00 0.00 C ATOM 491 C TYR A 35 8.365 -6.123 -0.935 1.00 0.00 C ATOM 492 O TYR A 35 9.572 -5.960 -0.754 1.00 0.00 O ATOM 493 CB TYR A 35 8.616 -6.428 -3.476 1.00 0.00 C ATOM 494 CG TYR A 35 8.007 -6.910 -4.788 1.00 0.00 C ATOM 495 CD1 TYR A 35 7.710 -8.273 -4.992 1.00 0.00 C ATOM 496 CD2 TYR A 35 7.699 -5.977 -5.797 1.00 0.00 C ATOM 497 CE1 TYR A 35 7.048 -8.689 -6.165 1.00 0.00 C ATOM 498 CE2 TYR A 35 7.033 -6.389 -6.967 1.00 0.00 C ATOM 499 CZ TYR A 35 6.681 -7.744 -7.145 1.00 0.00 C ATOM 500 OH TYR A 35 5.996 -8.134 -8.253 1.00 0.00 O ATOM 0 H TYR A 35 6.118 -5.677 -2.467 1.00 0.00 H new ATOM 0 HA TYR A 35 8.027 -7.889 -2.002 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.689 -5.341 -3.506 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.633 -6.813 -3.403 1.00 0.00 H new ATOM 0 HD1 TYR A 35 7.991 -9.002 -4.246 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.975 -4.940 -5.673 1.00 0.00 H new ATOM 0 HE1 TYR A 35 6.821 -9.734 -6.313 1.00 0.00 H new ATOM 0 HE2 TYR A 35 6.791 -5.665 -7.731 1.00 0.00 H new ATOM 0 HH TYR A 35 5.824 -7.355 -8.822 1.00 0.00 H new ATOM 510 N CYS A 36 7.459 -5.642 -0.078 1.00 0.00 N ATOM 511 CA CYS A 36 7.770 -5.146 1.270 1.00 0.00 C ATOM 512 C CYS A 36 6.566 -5.264 2.236 1.00 0.00 C ATOM 513 O CYS A 36 6.437 -4.500 3.227 1.00 0.00 O ATOM 514 CB CYS A 36 8.346 -3.737 1.111 1.00 0.00 C ATOM 515 SG CYS A 36 9.546 -3.288 2.378 1.00 0.00 S ATOM 516 OXT CYS A 36 5.790 -6.231 2.051 1.00 0.00 O ATOM 0 H CYS A 36 6.466 -5.585 -0.305 1.00 0.00 H new ATOM 0 HA CYS A 36 8.522 -5.767 1.757 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.819 -3.658 0.132 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.528 -3.017 1.129 1.00 0.00 H new