USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 248 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 18 LYS NZ :NH3+ -159:sc= -2.21 (180deg=-3.46!) USER MOD Set 1.2: A 19 LYS NZ :NH3+ -121:sc= -3.21 (180deg=-1.51) USER MOD Single : A 5 GLN : amide:sc= -0.956 K(o=-0.96,f=-0.25) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot -21:sc= 0.402 USER MOD Single : A 15 SER OG : rot 180:sc= -0.149 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0802 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot -160:sc= -0.302 USER MOD Single : A 30 ASN : amide:sc= -0.184 K(o=-0.18,f=1.1) USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 3.568 -4.528 8.981 1.00 1.00 N ATOM 20 CA VAL A 2 3.905 -3.075 9.019 1.00 1.00 C ATOM 21 C VAL A 2 5.409 -2.885 8.772 1.00 1.00 C ATOM 22 O VAL A 2 6.221 -3.416 9.503 1.00 1.00 O ATOM 23 CB VAL A 2 3.444 -2.537 10.420 1.00 1.00 C ATOM 24 CG1 VAL A 2 4.074 -3.332 11.595 1.00 1.00 C ATOM 25 CG2 VAL A 2 3.757 -1.037 10.610 1.00 1.00 C ATOM 0 HA VAL A 2 3.396 -2.513 8.236 1.00 1.00 H new ATOM 0 HB VAL A 2 2.363 -2.677 10.435 1.00 1.00 H new ATOM 0 HG11 VAL A 2 3.724 -2.921 12.542 1.00 1.00 H new ATOM 0 HG12 VAL A 2 3.781 -4.380 11.524 1.00 1.00 H new ATOM 0 HG13 VAL A 2 5.160 -3.255 11.546 1.00 1.00 H new ATOM 0 HG21 VAL A 2 3.418 -0.716 11.595 1.00 1.00 H new ATOM 0 HG22 VAL A 2 4.832 -0.876 10.526 1.00 1.00 H new ATOM 0 HG23 VAL A 2 3.243 -0.458 9.843 1.00 1.00 H new ATOM 35 N ILE A 3 5.731 -2.137 7.739 1.00 1.00 N ATOM 36 CA ILE A 3 7.178 -1.894 7.415 1.00 1.00 C ATOM 37 C ILE A 3 7.507 -0.411 7.239 1.00 1.00 C ATOM 38 O ILE A 3 6.649 0.412 6.991 1.00 1.00 O ATOM 39 CB ILE A 3 7.586 -2.671 6.103 1.00 1.00 C ATOM 40 CG1 ILE A 3 6.967 -2.079 4.800 1.00 1.00 C ATOM 41 CG2 ILE A 3 7.058 -4.103 6.250 1.00 1.00 C ATOM 42 CD1 ILE A 3 7.654 -2.691 3.557 1.00 1.00 C ATOM 0 H ILE A 3 5.063 -1.689 7.112 1.00 1.00 H new ATOM 0 HA ILE A 3 7.749 -2.262 8.267 1.00 1.00 H new ATOM 0 HB ILE A 3 8.669 -2.604 6.004 1.00 1.00 H new ATOM 0 HG12 ILE A 3 5.897 -2.284 4.771 1.00 1.00 H new ATOM 0 HG13 ILE A 3 7.084 -0.995 4.793 1.00 1.00 H new ATOM 0 HG21 ILE A 3 7.318 -4.680 5.362 1.00 1.00 H new ATOM 0 HG22 ILE A 3 7.506 -4.568 7.128 1.00 1.00 H new ATOM 0 HG23 ILE A 3 5.974 -4.081 6.364 1.00 1.00 H new ATOM 0 HD11 ILE A 3 7.213 -2.270 2.653 1.00 1.00 H new ATOM 0 HD12 ILE A 3 8.720 -2.463 3.581 1.00 1.00 H new ATOM 0 HD13 ILE A 3 7.514 -3.772 3.559 1.00 1.00 H new ATOM 54 N GLY A 4 8.789 -0.160 7.369 1.00 1.00 N ATOM 55 CA GLY A 4 9.344 1.187 7.248 1.00 1.00 C ATOM 56 C GLY A 4 9.609 1.585 5.802 1.00 1.00 C ATOM 57 O GLY A 4 10.636 2.146 5.492 1.00 1.00 O ATOM 0 H GLY A 4 9.486 -0.879 7.562 1.00 1.00 H new ATOM 0 HA2 GLY A 4 8.654 1.902 7.697 1.00 1.00 H new ATOM 0 HA3 GLY A 4 10.274 1.244 7.813 1.00 1.00 H new ATOM 61 N GLN A 5 8.650 1.272 4.967 1.00 1.00 N ATOM 62 CA GLN A 5 8.748 1.600 3.523 1.00 1.00 C ATOM 63 C GLN A 5 7.786 2.773 3.411 1.00 1.00 C ATOM 64 O GLN A 5 6.583 2.600 3.399 1.00 1.00 O ATOM 65 CB GLN A 5 8.279 0.411 2.656 1.00 1.00 C ATOM 66 CG GLN A 5 8.283 0.797 1.159 1.00 1.00 C ATOM 67 CD GLN A 5 9.690 1.249 0.734 1.00 1.00 C ATOM 68 OE1 GLN A 5 10.631 0.480 0.725 1.00 1.00 O ATOM 69 NE2 GLN A 5 9.869 2.493 0.379 1.00 1.00 N ATOM 0 H GLN A 5 7.790 0.794 5.236 1.00 1.00 H new ATOM 0 HA GLN A 5 9.759 1.822 3.182 1.00 1.00 H new ATOM 0 HB2 GLN A 5 8.933 -0.445 2.818 1.00 1.00 H new ATOM 0 HB3 GLN A 5 7.276 0.107 2.957 1.00 1.00 H new ATOM 0 HG2 GLN A 5 7.968 -0.054 0.555 1.00 1.00 H new ATOM 0 HG3 GLN A 5 7.566 1.598 0.980 1.00 1.00 H new ATOM 0 HE21 GLN A 5 9.083 3.143 0.385 1.00 1.00 H new ATOM 0 HE22 GLN A 5 10.795 2.814 0.096 1.00 1.00 H new ATOM 78 N ARG A 6 8.386 3.933 3.346 1.00 1.00 N ATOM 79 CA ARG A 6 7.628 5.213 3.241 1.00 1.00 C ATOM 80 C ARG A 6 6.399 5.114 2.329 1.00 1.00 C ATOM 81 O ARG A 6 6.453 4.520 1.270 1.00 1.00 O ATOM 82 CB ARG A 6 8.599 6.299 2.726 1.00 1.00 C ATOM 83 CG ARG A 6 9.033 5.983 1.275 1.00 1.00 C ATOM 84 CD ARG A 6 10.228 6.856 0.864 1.00 1.00 C ATOM 85 NE ARG A 6 11.391 6.479 1.722 1.00 1.00 N ATOM 86 CZ ARG A 6 12.450 5.937 1.183 1.00 1.00 C ATOM 87 NH1 ARG A 6 12.408 4.677 0.850 1.00 1.00 N ATOM 88 NH2 ARG A 6 13.509 6.674 0.993 1.00 1.00 N ATOM 0 H ARG A 6 9.399 4.048 3.362 1.00 1.00 H new ATOM 0 HA ARG A 6 7.242 5.466 4.228 1.00 1.00 H new ATOM 0 HB2 ARG A 6 8.117 7.276 2.765 1.00 1.00 H new ATOM 0 HB3 ARG A 6 9.475 6.350 3.372 1.00 1.00 H new ATOM 0 HG2 ARG A 6 9.300 4.930 1.191 1.00 1.00 H new ATOM 0 HG3 ARG A 6 8.199 6.156 0.595 1.00 1.00 H new ATOM 0 HD2 ARG A 6 10.466 6.705 -0.189 1.00 1.00 H new ATOM 0 HD3 ARG A 6 9.989 7.912 0.988 1.00 1.00 H new ATOM 0 HE ARG A 6 11.358 6.645 2.728 1.00 1.00 H new ATOM 0 HH11 ARG A 6 11.559 4.135 1.012 1.00 1.00 H new ATOM 0 HH12 ARG A 6 13.224 4.234 0.428 1.00 1.00 H new ATOM 0 HH21 ARG A 6 13.501 7.657 1.264 1.00 1.00 H new ATOM 0 HH22 ARG A 6 14.345 6.267 0.573 1.00 1.00 H new ATOM 102 N CYS A 7 5.330 5.707 2.791 1.00 1.00 N ATOM 103 CA CYS A 7 4.064 5.695 2.014 1.00 1.00 C ATOM 104 C CYS A 7 3.610 7.123 1.727 1.00 1.00 C ATOM 105 O CYS A 7 4.010 8.053 2.400 1.00 1.00 O ATOM 106 CB CYS A 7 3.004 4.922 2.822 1.00 1.00 C ATOM 107 SG CYS A 7 2.632 5.428 4.511 1.00 1.00 S ATOM 0 H CYS A 7 5.283 6.202 3.681 1.00 1.00 H new ATOM 0 HA CYS A 7 4.213 5.201 1.054 1.00 1.00 H new ATOM 0 HB2 CYS A 7 2.072 4.959 2.257 1.00 1.00 H new ATOM 0 HB3 CYS A 7 3.316 3.878 2.855 1.00 1.00 H new ATOM 112 N TYR A 8 2.778 7.240 0.724 1.00 1.00 N ATOM 113 CA TYR A 8 2.226 8.560 0.294 1.00 1.00 C ATOM 114 C TYR A 8 0.715 8.466 0.470 1.00 1.00 C ATOM 115 O TYR A 8 0.113 9.217 1.212 1.00 1.00 O ATOM 116 CB TYR A 8 2.598 8.769 -1.163 1.00 1.00 C ATOM 117 CG TYR A 8 2.466 10.244 -1.577 1.00 1.00 C ATOM 118 CD1 TYR A 8 1.245 10.894 -1.546 1.00 1.00 C ATOM 119 CD2 TYR A 8 3.581 10.946 -1.995 1.00 1.00 C ATOM 120 CE1 TYR A 8 1.143 12.216 -1.922 1.00 1.00 C ATOM 121 CE2 TYR A 8 3.478 12.269 -2.373 1.00 1.00 C ATOM 122 CZ TYR A 8 2.259 12.913 -2.339 1.00 1.00 C ATOM 123 OH TYR A 8 2.159 14.237 -2.719 1.00 1.00 O ATOM 0 H TYR A 8 2.449 6.450 0.169 1.00 1.00 H new ATOM 0 HA TYR A 8 2.617 9.398 0.871 1.00 1.00 H new ATOM 0 HB2 TYR A 8 3.622 8.435 -1.329 1.00 1.00 H new ATOM 0 HB3 TYR A 8 1.956 8.155 -1.794 1.00 1.00 H new ATOM 0 HD1 TYR A 8 0.363 10.360 -1.224 1.00 1.00 H new ATOM 0 HD2 TYR A 8 4.542 10.454 -2.026 1.00 1.00 H new ATOM 0 HE1 TYR A 8 0.183 12.710 -1.890 1.00 1.00 H new ATOM 0 HE2 TYR A 8 4.358 12.804 -2.698 1.00 1.00 H new ATOM 0 HH TYR A 8 3.043 14.569 -2.982 1.00 1.00 H new ATOM 133 N ARG A 9 0.174 7.516 -0.239 1.00 1.00 N ATOM 134 CA ARG A 9 -1.291 7.260 -0.200 1.00 1.00 C ATOM 135 C ARG A 9 -1.488 5.979 0.604 1.00 1.00 C ATOM 136 O ARG A 9 -0.541 5.244 0.816 1.00 1.00 O ATOM 137 CB ARG A 9 -1.884 7.006 -1.609 1.00 1.00 C ATOM 138 CG ARG A 9 -1.423 8.038 -2.663 1.00 1.00 C ATOM 139 CD ARG A 9 -0.233 7.470 -3.465 1.00 1.00 C ATOM 140 NE ARG A 9 0.182 8.497 -4.466 1.00 1.00 N ATOM 141 CZ ARG A 9 1.391 8.998 -4.450 1.00 1.00 C ATOM 142 NH1 ARG A 9 2.414 8.199 -4.430 1.00 1.00 N ATOM 143 NH2 ARG A 9 1.527 10.295 -4.452 1.00 1.00 N ATOM 0 H ARG A 9 0.697 6.894 -0.856 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.787 8.132 0.228 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -1.600 6.007 -1.940 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -2.972 7.023 -1.546 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -2.246 8.277 -3.336 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -1.133 8.967 -2.173 1.00 1.00 H new ATOM 0 HD2 ARG A 9 0.596 7.231 -2.799 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -0.518 6.544 -3.965 1.00 1.00 H new ATOM 0 HE ARG A 9 -0.485 8.812 -5.171 1.00 1.00 H new ATOM 0 HH11 ARG A 9 2.272 7.189 -4.427 1.00 1.00 H new ATOM 0 HH12 ARG A 9 3.360 8.581 -4.417 1.00 1.00 H new ATOM 0 HH21 ARG A 9 0.702 10.894 -4.466 1.00 1.00 H new ATOM 0 HH22 ARG A 9 2.459 10.710 -4.440 1.00 1.00 H new ATOM 157 N SER A 10 -2.710 5.774 1.025 1.00 1.00 N ATOM 158 CA SER A 10 -3.074 4.562 1.830 1.00 1.00 C ATOM 159 C SER A 10 -2.294 3.314 1.383 1.00 1.00 C ATOM 160 O SER A 10 -1.649 2.697 2.206 1.00 1.00 O ATOM 161 CB SER A 10 -4.591 4.286 1.704 1.00 1.00 C ATOM 162 OG SER A 10 -5.220 5.397 2.329 1.00 1.00 O ATOM 0 H SER A 10 -3.488 6.407 0.842 1.00 1.00 H new ATOM 0 HA SER A 10 -2.811 4.769 2.867 1.00 1.00 H new ATOM 0 HB2 SER A 10 -4.891 4.199 0.660 1.00 1.00 H new ATOM 0 HB3 SER A 10 -4.864 3.351 2.193 1.00 1.00 H new ATOM 0 HG SER A 10 -6.193 5.290 2.285 1.00 1.00 H new ATOM 168 N PRO A 11 -2.360 2.962 0.117 1.00 1.00 N ATOM 169 CA PRO A 11 -1.493 1.894 -0.418 1.00 1.00 C ATOM 170 C PRO A 11 -0.006 2.278 -0.431 1.00 1.00 C ATOM 171 O PRO A 11 0.652 2.099 0.566 1.00 1.00 O ATOM 172 CB PRO A 11 -2.086 1.631 -1.815 1.00 1.00 C ATOM 173 CG PRO A 11 -2.584 3.038 -2.225 1.00 1.00 C ATOM 174 CD PRO A 11 -3.254 3.516 -0.940 1.00 1.00 C ATOM 0 HA PRO A 11 -1.488 0.996 0.200 1.00 1.00 H new ATOM 0 HB2 PRO A 11 -1.339 1.245 -2.509 1.00 1.00 H new ATOM 0 HB3 PRO A 11 -2.898 0.904 -1.783 1.00 1.00 H new ATOM 0 HG2 PRO A 11 -1.765 3.690 -2.526 1.00 1.00 H new ATOM 0 HG3 PRO A 11 -3.283 2.997 -3.060 1.00 1.00 H new ATOM 0 HD2 PRO A 11 -3.312 4.603 -0.893 1.00 1.00 H new ATOM 0 HD3 PRO A 11 -4.272 3.138 -0.849 1.00 1.00 H new ATOM 182 N ASP A 12 0.446 2.797 -1.545 1.00 1.00 N ATOM 183 CA ASP A 12 1.871 3.226 -1.766 1.00 1.00 C ATOM 184 C ASP A 12 2.829 2.240 -1.053 1.00 1.00 C ATOM 185 O ASP A 12 3.878 2.580 -0.540 1.00 1.00 O ATOM 186 CB ASP A 12 2.006 4.663 -1.216 1.00 1.00 C ATOM 187 CG ASP A 12 3.188 5.383 -1.895 1.00 1.00 C ATOM 188 OD1 ASP A 12 3.026 5.683 -3.067 1.00 1.00 O ATOM 189 OD2 ASP A 12 4.183 5.596 -1.226 1.00 1.00 O ATOM 0 H ASP A 12 -0.149 2.950 -2.359 1.00 1.00 H new ATOM 0 HA ASP A 12 2.136 3.217 -2.823 1.00 1.00 H new ATOM 0 HB2 ASP A 12 1.084 5.216 -1.393 1.00 1.00 H new ATOM 0 HB3 ASP A 12 2.159 4.635 -0.137 1.00 1.00 H new ATOM 194 N CYS A 13 2.353 1.024 -1.089 1.00 1.00 N ATOM 195 CA CYS A 13 3.008 -0.174 -0.497 1.00 1.00 C ATOM 196 C CYS A 13 2.355 -1.485 -1.010 1.00 1.00 C ATOM 197 O CYS A 13 3.014 -2.502 -1.055 1.00 1.00 O ATOM 198 CB CYS A 13 2.892 -0.120 1.020 1.00 1.00 C ATOM 199 SG CYS A 13 3.790 -1.415 1.913 1.00 1.00 S ATOM 0 H CYS A 13 1.466 0.803 -1.542 1.00 1.00 H new ATOM 0 HA CYS A 13 4.056 -0.169 -0.797 1.00 1.00 H new ATOM 0 HB2 CYS A 13 3.253 0.850 1.361 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.838 -0.180 1.289 1.00 1.00 H new ATOM 204 N TYR A 14 1.090 -1.427 -1.374 1.00 1.00 N ATOM 205 CA TYR A 14 0.299 -2.597 -1.893 1.00 1.00 C ATOM 206 C TYR A 14 1.123 -3.499 -2.800 1.00 1.00 C ATOM 207 O TYR A 14 1.208 -4.682 -2.561 1.00 1.00 O ATOM 208 CB TYR A 14 -0.892 -2.018 -2.652 1.00 1.00 C ATOM 209 CG TYR A 14 -2.099 -1.777 -1.717 1.00 1.00 C ATOM 210 CD1 TYR A 14 -1.922 -1.297 -0.440 1.00 1.00 C ATOM 211 CD2 TYR A 14 -3.383 -2.040 -2.154 1.00 1.00 C ATOM 212 CE1 TYR A 14 -2.999 -1.079 0.374 1.00 1.00 C ATOM 213 CE2 TYR A 14 -4.466 -1.822 -1.328 1.00 1.00 C ATOM 214 CZ TYR A 14 -4.281 -1.339 -0.052 1.00 1.00 C ATOM 215 OH TYR A 14 -5.360 -1.121 0.771 1.00 1.00 O ATOM 0 H TYR A 14 0.546 -0.565 -1.329 1.00 1.00 H new ATOM 0 HA TYR A 14 -0.020 -3.224 -1.061 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -0.602 -1.079 -3.123 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -1.181 -2.700 -3.452 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -0.926 -1.091 -0.078 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -3.540 -2.420 -3.153 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -2.840 -0.695 1.371 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -5.464 -2.031 -1.684 1.00 1.00 H new ATOM 0 HH TYR A 14 -5.061 -1.099 1.704 1.00 1.00 H new ATOM 225 N SER A 15 1.687 -2.913 -3.817 1.00 1.00 N ATOM 226 CA SER A 15 2.534 -3.694 -4.775 1.00 1.00 C ATOM 227 C SER A 15 3.525 -4.588 -3.993 1.00 1.00 C ATOM 228 O SER A 15 3.650 -5.768 -4.254 1.00 1.00 O ATOM 229 CB SER A 15 3.292 -2.704 -5.683 1.00 1.00 C ATOM 230 OG SER A 15 3.993 -1.824 -4.811 1.00 1.00 O ATOM 0 H SER A 15 1.600 -1.920 -4.032 1.00 1.00 H new ATOM 0 HA SER A 15 1.908 -4.341 -5.390 1.00 1.00 H new ATOM 0 HB2 SER A 15 3.982 -3.230 -6.342 1.00 1.00 H new ATOM 0 HB3 SER A 15 2.601 -2.152 -6.320 1.00 1.00 H new ATOM 0 HG SER A 15 4.496 -1.171 -5.341 1.00 1.00 H new ATOM 236 N ALA A 16 4.189 -3.971 -3.044 1.00 1.00 N ATOM 237 CA ALA A 16 5.185 -4.697 -2.195 1.00 1.00 C ATOM 238 C ALA A 16 4.492 -5.776 -1.368 1.00 1.00 C ATOM 239 O ALA A 16 4.961 -6.893 -1.284 1.00 1.00 O ATOM 240 CB ALA A 16 5.888 -3.695 -1.257 1.00 1.00 C ATOM 0 H ALA A 16 4.081 -2.982 -2.820 1.00 1.00 H new ATOM 0 HA ALA A 16 5.922 -5.172 -2.842 1.00 1.00 H new ATOM 0 HB1 ALA A 16 6.614 -4.223 -0.638 1.00 1.00 H new ATOM 0 HB2 ALA A 16 6.400 -2.938 -1.851 1.00 1.00 H new ATOM 0 HB3 ALA A 16 5.148 -3.214 -0.618 1.00 1.00 H new ATOM 246 N CYS A 17 3.387 -5.401 -0.789 1.00 1.00 N ATOM 247 CA CYS A 17 2.569 -6.297 0.042 1.00 1.00 C ATOM 248 C CYS A 17 2.159 -7.516 -0.780 1.00 1.00 C ATOM 249 O CYS A 17 2.055 -8.608 -0.268 1.00 1.00 O ATOM 250 CB CYS A 17 1.385 -5.478 0.494 1.00 1.00 C ATOM 251 SG CYS A 17 1.505 -4.391 1.934 1.00 1.00 S ATOM 0 H CYS A 17 3.008 -4.458 -0.870 1.00 1.00 H new ATOM 0 HA CYS A 17 3.106 -6.679 0.910 1.00 1.00 H new ATOM 0 HB2 CYS A 17 1.083 -4.858 -0.350 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.569 -6.174 0.686 1.00 1.00 H new ATOM 256 N LYS A 18 1.915 -7.294 -2.043 1.00 1.00 N ATOM 257 CA LYS A 18 1.523 -8.397 -2.944 1.00 1.00 C ATOM 258 C LYS A 18 2.776 -9.264 -3.138 1.00 1.00 C ATOM 259 O LYS A 18 2.731 -10.473 -3.055 1.00 1.00 O ATOM 260 CB LYS A 18 1.022 -7.772 -4.263 1.00 1.00 C ATOM 261 CG LYS A 18 0.250 -8.823 -5.094 1.00 1.00 C ATOM 262 CD LYS A 18 -0.741 -8.172 -6.100 1.00 1.00 C ATOM 263 CE LYS A 18 -0.061 -7.413 -7.264 1.00 1.00 C ATOM 264 NZ LYS A 18 0.738 -6.254 -6.784 1.00 1.00 N ATOM 0 H LYS A 18 1.974 -6.378 -2.488 1.00 1.00 H new ATOM 0 HA LYS A 18 0.720 -9.020 -2.550 1.00 1.00 H new ATOM 0 HB2 LYS A 18 0.375 -6.921 -4.048 1.00 1.00 H new ATOM 0 HB3 LYS A 18 1.867 -7.393 -4.838 1.00 1.00 H new ATOM 0 HG2 LYS A 18 0.961 -9.445 -5.639 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -0.300 -9.482 -4.421 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -1.382 -8.950 -6.515 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -1.387 -7.480 -5.559 1.00 1.00 H new ATOM 0 HE2 LYS A 18 0.586 -8.097 -7.813 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -0.822 -7.064 -7.962 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 0.877 -5.581 -7.565 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 0.233 -5.783 -6.006 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 1.663 -6.587 -6.445 1.00 1.00 H new ATOM 278 N LYS A 19 3.864 -8.583 -3.397 1.00 1.00 N ATOM 279 CA LYS A 19 5.187 -9.261 -3.610 1.00 1.00 C ATOM 280 C LYS A 19 5.781 -9.877 -2.324 1.00 1.00 C ATOM 281 O LYS A 19 6.689 -10.681 -2.409 1.00 1.00 O ATOM 282 CB LYS A 19 6.207 -8.236 -4.182 1.00 1.00 C ATOM 283 CG LYS A 19 6.360 -8.280 -5.732 1.00 1.00 C ATOM 284 CD LYS A 19 5.113 -7.797 -6.512 1.00 1.00 C ATOM 285 CE LYS A 19 4.043 -8.890 -6.628 1.00 1.00 C ATOM 286 NZ LYS A 19 2.894 -8.369 -7.412 1.00 1.00 N ATOM 0 H LYS A 19 3.895 -7.566 -3.472 1.00 1.00 H new ATOM 0 HA LYS A 19 5.004 -10.079 -4.307 1.00 1.00 H new ATOM 0 HB2 LYS A 19 5.900 -7.233 -3.887 1.00 1.00 H new ATOM 0 HB3 LYS A 19 7.181 -8.418 -3.727 1.00 1.00 H new ATOM 0 HG2 LYS A 19 7.213 -7.665 -6.018 1.00 1.00 H new ATOM 0 HG3 LYS A 19 6.589 -9.302 -6.033 1.00 1.00 H new ATOM 0 HD2 LYS A 19 4.688 -6.927 -6.012 1.00 1.00 H new ATOM 0 HD3 LYS A 19 5.412 -7.477 -7.510 1.00 1.00 H new ATOM 0 HE2 LYS A 19 4.459 -9.773 -7.113 1.00 1.00 H new ATOM 0 HE3 LYS A 19 3.712 -9.198 -5.636 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 2.030 -8.414 -6.834 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 3.078 -7.382 -7.683 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 2.768 -8.945 -8.268 1.00 1.00 H new ATOM 300 N LEU A 20 5.265 -9.497 -1.180 1.00 1.00 N ATOM 301 CA LEU A 20 5.776 -10.031 0.121 1.00 1.00 C ATOM 302 C LEU A 20 4.792 -10.965 0.838 1.00 1.00 C ATOM 303 O LEU A 20 5.171 -12.002 1.349 1.00 1.00 O ATOM 304 CB LEU A 20 6.096 -8.836 1.031 1.00 1.00 C ATOM 305 CG LEU A 20 7.282 -7.995 0.468 1.00 1.00 C ATOM 306 CD1 LEU A 20 7.402 -6.697 1.288 1.00 1.00 C ATOM 307 CD2 LEU A 20 8.606 -8.778 0.585 1.00 1.00 C ATOM 0 H LEU A 20 4.499 -8.829 -1.092 1.00 1.00 H new ATOM 0 HA LEU A 20 6.659 -10.631 -0.096 1.00 1.00 H new ATOM 0 HB2 LEU A 20 5.213 -8.204 1.128 1.00 1.00 H new ATOM 0 HB3 LEU A 20 6.344 -9.194 2.030 1.00 1.00 H new ATOM 0 HG LEU A 20 7.092 -7.774 -0.582 1.00 1.00 H new ATOM 0 HD11 LEU A 20 8.229 -6.099 0.904 1.00 1.00 H new ATOM 0 HD12 LEU A 20 6.475 -6.129 1.208 1.00 1.00 H new ATOM 0 HD13 LEU A 20 7.587 -6.943 2.334 1.00 1.00 H new ATOM 0 HD21 LEU A 20 9.422 -8.175 0.187 1.00 1.00 H new ATOM 0 HD22 LEU A 20 8.802 -9.007 1.632 1.00 1.00 H new ATOM 0 HD23 LEU A 20 8.531 -9.706 0.018 1.00 1.00 H new ATOM 319 N VAL A 21 3.558 -10.550 0.843 1.00 1.00 N ATOM 320 CA VAL A 21 2.455 -11.321 1.500 1.00 1.00 C ATOM 321 C VAL A 21 1.683 -12.131 0.451 1.00 1.00 C ATOM 322 O VAL A 21 1.258 -13.234 0.742 1.00 1.00 O ATOM 323 CB VAL A 21 1.493 -10.327 2.220 1.00 1.00 C ATOM 324 CG1 VAL A 21 0.428 -11.103 3.029 1.00 1.00 C ATOM 325 CG2 VAL A 21 2.289 -9.410 3.178 1.00 1.00 C ATOM 0 H VAL A 21 3.254 -9.680 0.406 1.00 1.00 H new ATOM 0 HA VAL A 21 2.879 -12.010 2.230 1.00 1.00 H new ATOM 0 HB VAL A 21 1.000 -9.719 1.462 1.00 1.00 H new ATOM 0 HG11 VAL A 21 -0.237 -10.397 3.527 1.00 1.00 H new ATOM 0 HG12 VAL A 21 -0.152 -11.734 2.356 1.00 1.00 H new ATOM 0 HG13 VAL A 21 0.921 -11.725 3.776 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.605 -8.721 3.674 1.00 1.00 H new ATOM 0 HG22 VAL A 21 2.797 -10.019 3.926 1.00 1.00 H new ATOM 0 HG23 VAL A 21 3.027 -8.843 2.610 1.00 1.00 H new ATOM 335 N GLY A 22 1.524 -11.576 -0.719 1.00 1.00 N ATOM 336 CA GLY A 22 0.787 -12.281 -1.804 1.00 1.00 C ATOM 337 C GLY A 22 -0.313 -11.430 -2.430 1.00 1.00 C ATOM 338 O GLY A 22 -0.628 -11.623 -3.589 1.00 1.00 O ATOM 0 H GLY A 22 1.878 -10.653 -0.972 1.00 1.00 H new ATOM 0 HA2 GLY A 22 1.492 -12.580 -2.579 1.00 1.00 H new ATOM 0 HA3 GLY A 22 0.348 -13.194 -1.403 1.00 1.00 H new ATOM 342 N LYS A 23 -0.870 -10.526 -1.659 1.00 1.00 N ATOM 343 CA LYS A 23 -1.967 -9.645 -2.179 1.00 1.00 C ATOM 344 C LYS A 23 -1.700 -8.154 -1.908 1.00 1.00 C ATOM 345 O LYS A 23 -1.022 -7.801 -0.963 1.00 1.00 O ATOM 346 CB LYS A 23 -3.315 -10.025 -1.509 1.00 1.00 C ATOM 347 CG LYS A 23 -3.687 -11.515 -1.748 1.00 1.00 C ATOM 348 CD LYS A 23 -3.026 -12.439 -0.691 1.00 1.00 C ATOM 349 CE LYS A 23 -3.377 -13.901 -1.008 1.00 1.00 C ATOM 350 NZ LYS A 23 -2.747 -14.804 -0.006 1.00 1.00 N ATOM 0 H LYS A 23 -0.611 -10.359 -0.687 1.00 1.00 H new ATOM 0 HA LYS A 23 -2.008 -9.800 -3.257 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -3.253 -9.835 -0.438 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -4.107 -9.387 -1.901 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -4.770 -11.632 -1.710 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.369 -11.816 -2.746 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -1.945 -12.303 -0.697 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -3.375 -12.177 0.308 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -4.459 -14.034 -1.000 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -3.031 -14.158 -2.009 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -2.989 -15.791 -0.227 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -1.714 -14.686 -0.034 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -3.097 -14.566 0.944 1.00 1.00 H new ATOM 364 N ALA A 24 -2.251 -7.341 -2.777 1.00 1.00 N ATOM 365 CA ALA A 24 -2.120 -5.853 -2.690 1.00 1.00 C ATOM 366 C ALA A 24 -2.962 -5.337 -1.502 1.00 1.00 C ATOM 367 O ALA A 24 -4.053 -4.835 -1.693 1.00 1.00 O ATOM 368 CB ALA A 24 -2.603 -5.251 -4.025 1.00 1.00 C ATOM 0 H ALA A 24 -2.806 -7.661 -3.571 1.00 1.00 H new ATOM 0 HA ALA A 24 -1.085 -5.557 -2.520 1.00 1.00 H new ATOM 0 HB1 ALA A 24 -2.517 -4.165 -3.987 1.00 1.00 H new ATOM 0 HB2 ALA A 24 -1.990 -5.635 -4.840 1.00 1.00 H new ATOM 0 HB3 ALA A 24 -3.644 -5.527 -4.193 1.00 1.00 H new ATOM 374 N THR A 25 -2.438 -5.482 -0.311 1.00 1.00 N ATOM 375 CA THR A 25 -3.166 -5.024 0.915 1.00 1.00 C ATOM 376 C THR A 25 -2.291 -4.129 1.787 1.00 1.00 C ATOM 377 O THR A 25 -1.164 -3.825 1.455 1.00 1.00 O ATOM 378 CB THR A 25 -3.630 -6.297 1.690 1.00 1.00 C ATOM 379 OG1 THR A 25 -4.305 -5.892 2.875 1.00 1.00 O ATOM 380 CG2 THR A 25 -2.446 -7.174 2.163 1.00 1.00 C ATOM 0 H THR A 25 -1.526 -5.903 -0.133 1.00 1.00 H new ATOM 0 HA THR A 25 -4.028 -4.419 0.633 1.00 1.00 H new ATOM 0 HB THR A 25 -4.258 -6.867 1.005 1.00 1.00 H new ATOM 0 HG1 THR A 25 -4.603 -6.684 3.369 1.00 1.00 H new ATOM 0 HG21 THR A 25 -2.828 -8.045 2.696 1.00 1.00 H new ATOM 0 HG22 THR A 25 -1.868 -7.502 1.299 1.00 1.00 H new ATOM 0 HG23 THR A 25 -1.806 -6.594 2.828 1.00 1.00 H new ATOM 388 N GLY A 26 -2.884 -3.741 2.885 1.00 1.00 N ATOM 389 CA GLY A 26 -2.204 -2.862 3.885 1.00 1.00 C ATOM 390 C GLY A 26 -2.771 -1.443 3.900 1.00 1.00 C ATOM 391 O GLY A 26 -3.807 -1.167 3.324 1.00 1.00 O ATOM 0 H GLY A 26 -3.837 -4.003 3.138 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -2.306 -3.301 4.878 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -1.138 -2.821 3.662 1.00 1.00 H new ATOM 395 N LYS A 27 -2.059 -0.593 4.591 1.00 1.00 N ATOM 396 CA LYS A 27 -2.441 0.833 4.713 1.00 1.00 C ATOM 397 C LYS A 27 -1.175 1.650 5.009 1.00 1.00 C ATOM 398 O LYS A 27 -0.108 1.111 5.232 1.00 1.00 O ATOM 399 CB LYS A 27 -3.493 0.981 5.857 1.00 1.00 C ATOM 400 CG LYS A 27 -2.886 0.641 7.234 1.00 1.00 C ATOM 401 CD LYS A 27 -3.947 0.655 8.354 1.00 1.00 C ATOM 402 CE LYS A 27 -4.933 -0.510 8.184 1.00 1.00 C ATOM 403 NZ LYS A 27 -5.898 -0.525 9.318 1.00 1.00 N ATOM 0 H LYS A 27 -1.204 -0.842 5.088 1.00 1.00 H new ATOM 0 HA LYS A 27 -2.888 1.201 3.790 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -3.877 2.001 5.870 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -4.340 0.324 5.660 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -2.418 -0.342 7.191 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -2.100 1.358 7.471 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -3.458 0.585 9.326 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -4.488 1.601 8.337 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -5.469 -0.410 7.240 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -4.390 -1.455 8.144 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -6.563 -1.316 9.198 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -5.381 -0.641 10.213 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -6.425 0.371 9.337 1.00 1.00 H new ATOM 417 N CYS A 28 -1.361 2.943 4.997 1.00 1.00 N ATOM 418 CA CYS A 28 -0.242 3.899 5.267 1.00 1.00 C ATOM 419 C CYS A 28 -0.427 4.374 6.699 1.00 1.00 C ATOM 420 O CYS A 28 -1.421 4.979 7.052 1.00 1.00 O ATOM 421 CB CYS A 28 -0.346 5.053 4.289 1.00 1.00 C ATOM 422 SG CYS A 28 0.862 6.390 4.386 1.00 1.00 S ATOM 0 H CYS A 28 -2.259 3.388 4.808 1.00 1.00 H new ATOM 0 HA CYS A 28 0.741 3.444 5.145 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.297 4.637 3.283 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -1.336 5.494 4.404 1.00 1.00 H new ATOM 427 N THR A 29 0.564 4.059 7.464 1.00 1.00 N ATOM 428 CA THR A 29 0.583 4.424 8.916 1.00 1.00 C ATOM 429 C THR A 29 1.890 5.104 9.285 1.00 1.00 C ATOM 430 O THR A 29 2.957 4.569 9.065 1.00 1.00 O ATOM 431 CB THR A 29 0.420 3.163 9.726 1.00 1.00 C ATOM 432 OG1 THR A 29 -0.803 2.608 9.280 1.00 1.00 O ATOM 433 CG2 THR A 29 0.218 3.422 11.211 1.00 1.00 C ATOM 0 H THR A 29 1.389 3.550 7.147 1.00 1.00 H new ATOM 0 HA THR A 29 -0.230 5.119 9.124 1.00 1.00 H new ATOM 0 HB THR A 29 1.311 2.547 9.602 1.00 1.00 H new ATOM 0 HG1 THR A 29 -1.141 1.980 9.952 1.00 1.00 H new ATOM 0 HG21 THR A 29 0.108 2.472 11.734 1.00 1.00 H new ATOM 0 HG22 THR A 29 1.081 3.957 11.608 1.00 1.00 H new ATOM 0 HG23 THR A 29 -0.680 4.023 11.357 1.00 1.00 H new ATOM 441 N ASN A 30 1.735 6.265 9.862 1.00 1.00 N ATOM 442 CA ASN A 30 2.886 7.112 10.305 1.00 1.00 C ATOM 443 C ASN A 30 3.887 7.260 9.135 1.00 1.00 C ATOM 444 O ASN A 30 5.090 7.214 9.297 1.00 1.00 O ATOM 445 CB ASN A 30 3.524 6.413 11.537 1.00 1.00 C ATOM 446 CG ASN A 30 4.412 7.382 12.329 1.00 1.00 C ATOM 447 OD1 ASN A 30 5.417 7.880 11.855 1.00 1.00 O ATOM 448 ND2 ASN A 30 4.065 7.672 13.552 1.00 1.00 N ATOM 0 H ASN A 30 0.822 6.678 10.052 1.00 1.00 H new ATOM 0 HA ASN A 30 2.571 8.116 10.588 1.00 1.00 H new ATOM 0 HB2 ASN A 30 2.738 6.024 12.185 1.00 1.00 H new ATOM 0 HB3 ASN A 30 4.117 5.560 11.207 1.00 1.00 H new ATOM 0 HD21 ASN A 30 4.634 8.312 14.105 1.00 1.00 H new ATOM 0 HD22 ASN A 30 3.224 7.258 13.955 1.00 1.00 H new ATOM 455 N GLY A 31 3.302 7.439 7.976 1.00 1.00 N ATOM 456 CA GLY A 31 4.067 7.602 6.710 1.00 1.00 C ATOM 457 C GLY A 31 4.942 6.388 6.362 1.00 1.00 C ATOM 458 O GLY A 31 5.858 6.505 5.574 1.00 1.00 O ATOM 0 H GLY A 31 2.290 7.479 7.857 1.00 1.00 H new ATOM 0 HA2 GLY A 31 3.368 7.782 5.893 1.00 1.00 H new ATOM 0 HA3 GLY A 31 4.700 8.486 6.789 1.00 1.00 H new ATOM 462 N ARG A 32 4.624 5.277 6.962 1.00 1.00 N ATOM 463 CA ARG A 32 5.350 3.989 6.758 1.00 1.00 C ATOM 464 C ARG A 32 4.301 2.942 6.429 1.00 1.00 C ATOM 465 O ARG A 32 3.135 3.151 6.667 1.00 1.00 O ATOM 466 CB ARG A 32 6.047 3.570 8.024 1.00 1.00 C ATOM 467 CG ARG A 32 7.071 4.635 8.443 1.00 1.00 C ATOM 468 CD ARG A 32 7.531 4.308 9.855 1.00 1.00 C ATOM 469 NE ARG A 32 8.677 5.204 10.191 1.00 1.00 N ATOM 470 CZ ARG A 32 9.848 4.699 10.451 1.00 1.00 C ATOM 471 NH1 ARG A 32 10.504 4.110 9.489 1.00 1.00 N ATOM 472 NH2 ARG A 32 10.325 4.791 11.659 1.00 1.00 N ATOM 0 H ARG A 32 3.849 5.206 7.621 1.00 1.00 H new ATOM 0 HA ARG A 32 6.092 4.098 5.967 1.00 1.00 H new ATOM 0 HB2 ARG A 32 5.316 3.425 8.819 1.00 1.00 H new ATOM 0 HB3 ARG A 32 6.547 2.613 7.873 1.00 1.00 H new ATOM 0 HG2 ARG A 32 7.918 4.641 7.757 1.00 1.00 H new ATOM 0 HG3 ARG A 32 6.625 5.629 8.407 1.00 1.00 H new ATOM 0 HD2 ARG A 32 6.715 4.452 10.564 1.00 1.00 H new ATOM 0 HD3 ARG A 32 7.833 3.263 9.924 1.00 1.00 H new ATOM 0 HE ARG A 32 8.542 6.215 10.217 1.00 1.00 H new ATOM 0 HH11 ARG A 32 10.097 4.052 8.555 1.00 1.00 H new ATOM 0 HH12 ARG A 32 11.423 3.707 9.671 1.00 1.00 H new ATOM 0 HH21 ARG A 32 9.782 5.254 12.388 1.00 1.00 H new ATOM 0 HH22 ARG A 32 11.241 4.400 11.877 1.00 1.00 H new ATOM 486 N CYS A 33 4.726 1.833 5.890 1.00 1.00 N ATOM 487 CA CYS A 33 3.722 0.785 5.552 1.00 1.00 C ATOM 488 C CYS A 33 3.177 0.062 6.770 1.00 1.00 C ATOM 489 O CYS A 33 3.892 -0.167 7.722 1.00 1.00 O ATOM 490 CB CYS A 33 4.306 -0.287 4.671 1.00 1.00 C ATOM 491 SG CYS A 33 3.149 -1.387 3.828 1.00 1.00 S ATOM 0 H CYS A 33 5.697 1.610 5.673 1.00 1.00 H new ATOM 0 HA CYS A 33 2.926 1.334 5.049 1.00 1.00 H new ATOM 0 HB2 CYS A 33 4.923 0.197 3.914 1.00 1.00 H new ATOM 0 HB3 CYS A 33 4.971 -0.899 5.280 1.00 1.00 H new ATOM 496 N ASP A 34 1.923 -0.247 6.673 1.00 1.00 N ATOM 497 CA ASP A 34 1.193 -0.979 7.740 1.00 1.00 C ATOM 498 C ASP A 34 0.464 -2.106 7.003 1.00 1.00 C ATOM 499 O ASP A 34 -0.683 -1.957 6.646 1.00 1.00 O ATOM 500 CB ASP A 34 0.262 0.000 8.397 1.00 1.00 C ATOM 501 CG ASP A 34 -0.498 -0.613 9.585 1.00 1.00 C ATOM 502 OD1 ASP A 34 -1.295 -1.501 9.345 1.00 1.00 O ATOM 503 OD2 ASP A 34 -0.234 -0.152 10.683 1.00 1.00 O ATOM 0 H ASP A 34 1.348 -0.013 5.864 1.00 1.00 H new ATOM 0 HA ASP A 34 1.817 -1.401 8.527 1.00 1.00 H new ATOM 0 HB2 ASP A 34 0.832 0.863 8.741 1.00 1.00 H new ATOM 0 HB3 ASP A 34 -0.455 0.364 7.661 1.00 1.00 H new ATOM 508 N CYS A 35 1.149 -3.205 6.786 1.00 1.00 N ATOM 509 CA CYS A 35 0.508 -4.351 6.060 1.00 1.00 C ATOM 510 C CYS A 35 0.243 -5.516 7.042 1.00 1.00 C ATOM 511 O CYS A 35 0.395 -6.661 6.645 1.00 1.00 O ATOM 512 CB CYS A 35 1.475 -4.754 4.910 1.00 1.00 C ATOM 513 SG CYS A 35 0.738 -5.501 3.438 1.00 1.00 S ATOM 514 OXT CYS A 35 -0.110 -5.187 8.160 1.00 1.00 O ATOM 0 H CYS A 35 2.115 -3.358 7.077 1.00 1.00 H new ATOM 0 HA CYS A 35 -0.460 -4.077 5.641 1.00 1.00 H new ATOM 0 HB2 CYS A 35 2.021 -3.863 4.600 1.00 1.00 H new ATOM 0 HB3 CYS A 35 2.208 -5.453 5.313 1.00 1.00 H new