USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 185 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 18 SER OG : rot -120:sc= 0.983 USER MOD Set 1.2: A 23 THR OG1 : rot -73:sc= 1.17 USER MOD Single : A 1 CYS N :NH3+ 158:sc= 0.321 (180deg=0.153) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -1.37 K(o=-1.4,f=-0.12) USER MOD Single : A 12 THR OG1 : rot 40:sc= 1.16 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 171:sc=-0.00281 (180deg=-0.111) USER MOD Single : A 20 ASN : amide:sc= -0.0114 K(o=-0.011,f=-1.3) USER MOD Single : A 21 LYS NZ :NH3+ -166:sc= -0.0783 (180deg=-0.416) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0.4) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.518 -0.070 -4.536 1.00 0.00 N ATOM 2 CA CYS A 1 3.252 -1.396 -4.017 1.00 0.00 C ATOM 3 C CYS A 1 2.231 -2.137 -4.869 1.00 0.00 C ATOM 4 O CYS A 1 2.342 -3.340 -5.085 1.00 0.00 O ATOM 5 CB CYS A 1 2.765 -1.275 -2.585 1.00 0.00 C ATOM 6 SG CYS A 1 3.920 -0.361 -1.511 1.00 0.00 S ATOM 0 H3 CYS A 1 3.900 0.530 -3.777 1.00 0.00 H new ATOM 0 HA CYS A 1 4.174 -1.976 -4.046 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.797 -0.773 -2.578 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.610 -2.273 -2.175 1.00 0.00 H new ATOM 11 N GLY A 2 1.236 -1.409 -5.347 1.00 0.00 N ATOM 12 CA GLY A 2 0.204 -2.002 -6.171 1.00 0.00 C ATOM 13 C GLY A 2 -0.883 -2.682 -5.359 1.00 0.00 C ATOM 14 O GLY A 2 -2.059 -2.610 -5.708 1.00 0.00 O ATOM 0 H GLY A 2 1.124 -0.409 -5.178 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.245 -1.229 -6.794 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.657 -2.730 -6.844 1.00 0.00 H new ATOM 18 N GLU A 3 -0.482 -3.348 -4.280 1.00 0.00 N ATOM 19 CA GLU A 3 -1.419 -4.053 -3.408 1.00 0.00 C ATOM 20 C GLU A 3 -2.468 -3.121 -2.827 1.00 0.00 C ATOM 21 O GLU A 3 -2.253 -1.914 -2.697 1.00 0.00 O ATOM 22 CB GLU A 3 -0.706 -4.705 -2.236 1.00 0.00 C ATOM 23 CG GLU A 3 0.354 -5.720 -2.605 1.00 0.00 C ATOM 24 CD GLU A 3 1.007 -6.313 -1.373 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.713 -5.840 -0.252 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.826 -7.236 -1.514 1.00 0.00 O ATOM 0 H GLU A 3 0.493 -3.415 -3.986 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.893 -4.806 -4.037 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.243 -3.923 -1.634 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.450 -5.194 -1.606 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.094 -6.516 -3.200 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.113 -5.246 -3.228 1.00 0.00 H new ATOM 33 N THR A 4 -3.581 -3.711 -2.447 1.00 0.00 N ATOM 34 CA THR A 4 -4.667 -3.008 -1.837 1.00 0.00 C ATOM 35 C THR A 4 -4.804 -3.475 -0.399 1.00 0.00 C ATOM 36 O THR A 4 -4.482 -4.624 -0.090 1.00 0.00 O ATOM 37 CB THR A 4 -5.966 -3.307 -2.571 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.101 -4.723 -2.759 1.00 0.00 O ATOM 39 CG2 THR A 4 -6.028 -2.596 -3.914 1.00 0.00 C ATOM 0 H THR A 4 -3.750 -4.711 -2.559 1.00 0.00 H new ATOM 0 HA THR A 4 -4.468 -1.937 -1.878 1.00 0.00 H new ATOM 0 HB THR A 4 -6.790 -2.937 -1.961 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.939 -4.912 -3.230 1.00 0.00 H new ATOM 0 HG21 THR A 4 -6.970 -2.834 -4.408 1.00 0.00 H new ATOM 0 HG22 THR A 4 -5.961 -1.519 -3.759 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.197 -2.925 -4.538 1.00 0.00 H new ATOM 47 N CYS A 5 -5.293 -2.625 0.478 1.00 0.00 N ATOM 48 CA CYS A 5 -5.461 -3.028 1.863 1.00 0.00 C ATOM 49 C CYS A 5 -6.893 -3.448 2.142 1.00 0.00 C ATOM 50 O CYS A 5 -7.843 -2.751 1.784 1.00 0.00 O ATOM 51 CB CYS A 5 -4.982 -1.955 2.844 1.00 0.00 C ATOM 52 SG CYS A 5 -5.439 -0.246 2.445 1.00 0.00 S ATOM 0 H CYS A 5 -5.577 -1.669 0.266 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.823 -3.898 2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.376 -2.193 3.832 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.896 -2.013 2.911 1.00 0.00 H new ATOM 57 N VAL A 6 -7.028 -4.605 2.779 1.00 0.00 N ATOM 58 CA VAL A 6 -8.327 -5.171 3.123 1.00 0.00 C ATOM 59 C VAL A 6 -8.882 -4.467 4.356 1.00 0.00 C ATOM 60 O VAL A 6 -9.187 -5.083 5.374 1.00 0.00 O ATOM 61 CB VAL A 6 -8.237 -6.694 3.379 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.622 -7.328 3.389 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.350 -7.363 2.339 1.00 0.00 C ATOM 0 H VAL A 6 -6.237 -5.179 3.072 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.997 -5.017 2.277 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.789 -6.844 4.361 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.531 -8.399 3.571 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.223 -6.876 4.178 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.104 -7.164 2.426 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.300 -8.434 2.538 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.766 -7.197 1.345 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.347 -6.938 2.388 1.00 0.00 H new ATOM 73 N GLY A 7 -8.964 -3.160 4.253 1.00 0.00 N ATOM 74 CA GLY A 7 -9.442 -2.343 5.345 1.00 0.00 C ATOM 75 C GLY A 7 -8.303 -1.606 6.003 1.00 0.00 C ATOM 76 O GLY A 7 -8.415 -0.427 6.328 1.00 0.00 O ATOM 0 H GLY A 7 -8.704 -2.637 3.417 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.178 -1.629 4.975 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.948 -2.970 6.079 1.00 0.00 H new ATOM 80 N GLY A 8 -7.196 -2.309 6.187 1.00 0.00 N ATOM 81 CA GLY A 8 -6.030 -1.711 6.797 1.00 0.00 C ATOM 82 C GLY A 8 -4.883 -2.687 6.905 1.00 0.00 C ATOM 83 O GLY A 8 -4.126 -2.659 7.871 1.00 0.00 O ATOM 0 H GLY A 8 -7.085 -3.288 5.923 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.717 -0.847 6.210 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.289 -1.345 7.790 1.00 0.00 H new ATOM 87 N THR A 9 -4.744 -3.551 5.909 1.00 0.00 N ATOM 88 CA THR A 9 -3.673 -4.531 5.908 1.00 0.00 C ATOM 89 C THR A 9 -3.025 -4.626 4.541 1.00 0.00 C ATOM 90 O THR A 9 -3.704 -4.608 3.520 1.00 0.00 O ATOM 91 CB THR A 9 -4.167 -5.924 6.316 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.402 -6.222 5.646 1.00 0.00 O ATOM 93 CG2 THR A 9 -4.360 -6.024 7.822 1.00 0.00 C ATOM 0 H THR A 9 -5.358 -3.591 5.096 1.00 0.00 H new ATOM 0 HA THR A 9 -2.943 -4.189 6.641 1.00 0.00 H new ATOM 0 HB THR A 9 -3.408 -6.649 6.022 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.711 -7.114 5.910 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.711 -7.024 8.078 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.412 -5.832 8.324 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.096 -5.288 8.144 1.00 0.00 H new ATOM 101 N CYS A 10 -1.715 -4.734 4.536 1.00 0.00 N ATOM 102 CA CYS A 10 -0.956 -4.834 3.312 1.00 0.00 C ATOM 103 C CYS A 10 0.093 -5.934 3.465 1.00 0.00 C ATOM 104 O CYS A 10 0.654 -6.109 4.549 1.00 0.00 O ATOM 105 CB CYS A 10 -0.339 -3.471 2.991 1.00 0.00 C ATOM 106 SG CYS A 10 -1.569 -2.215 2.539 1.00 0.00 S ATOM 0 H CYS A 10 -1.146 -4.755 5.382 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.597 -5.107 2.473 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.225 -3.122 3.856 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.371 -3.585 2.172 1.00 0.00 H new ATOM 111 N ASN A 11 0.307 -6.709 2.406 1.00 0.00 N ATOM 112 CA ASN A 11 1.241 -7.831 2.453 1.00 0.00 C ATOM 113 C ASN A 11 2.691 -7.388 2.316 1.00 0.00 C ATOM 114 O ASN A 11 3.536 -7.768 3.131 1.00 0.00 O ATOM 115 CB ASN A 11 0.895 -8.854 1.361 1.00 0.00 C ATOM 116 CG ASN A 11 1.581 -10.207 1.545 1.00 0.00 C ATOM 117 OD1 ASN A 11 1.338 -11.140 0.781 1.00 0.00 O ATOM 118 ND2 ASN A 11 2.436 -10.334 2.552 1.00 0.00 N ATOM 0 H ASN A 11 -0.153 -6.581 1.505 1.00 0.00 H new ATOM 0 HA ASN A 11 1.138 -8.294 3.434 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.185 -9.004 1.345 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.174 -8.444 0.390 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.911 -11.223 2.708 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.618 -9.543 3.170 1.00 0.00 H new ATOM 125 N THR A 12 2.981 -6.615 1.288 1.00 0.00 N ATOM 126 CA THR A 12 4.343 -6.154 1.048 1.00 0.00 C ATOM 127 C THR A 12 4.864 -5.289 2.202 1.00 0.00 C ATOM 128 O THR A 12 4.320 -4.216 2.504 1.00 0.00 O ATOM 129 CB THR A 12 4.461 -5.385 -0.280 1.00 0.00 C ATOM 130 OG1 THR A 12 4.198 -6.261 -1.382 1.00 0.00 O ATOM 131 CG2 THR A 12 5.848 -4.788 -0.445 1.00 0.00 C ATOM 0 H THR A 12 2.297 -6.291 0.604 1.00 0.00 H new ATOM 0 HA THR A 12 4.963 -7.048 0.983 1.00 0.00 H new ATOM 0 HB THR A 12 3.728 -4.578 -0.263 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.456 -6.859 -1.155 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.903 -4.251 -1.392 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.047 -4.099 0.376 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.591 -5.586 -0.437 1.00 0.00 H new ATOM 139 N PRO A 13 5.941 -5.755 2.863 1.00 0.00 N ATOM 140 CA PRO A 13 6.555 -5.050 3.986 1.00 0.00 C ATOM 141 C PRO A 13 6.979 -3.639 3.610 1.00 0.00 C ATOM 142 O PRO A 13 7.630 -3.419 2.582 1.00 0.00 O ATOM 143 CB PRO A 13 7.779 -5.903 4.345 1.00 0.00 C ATOM 144 CG PRO A 13 7.994 -6.801 3.174 1.00 0.00 C ATOM 145 CD PRO A 13 6.640 -7.014 2.562 1.00 0.00 C ATOM 0 HA PRO A 13 5.858 -4.933 4.816 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.654 -5.278 4.527 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.604 -6.478 5.254 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.680 -6.350 2.457 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.435 -7.748 3.484 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.705 -7.193 1.489 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.130 -7.873 2.998 1.00 0.00 H new ATOM 153 N GLY A 14 6.596 -2.686 4.438 1.00 0.00 N ATOM 154 CA GLY A 14 6.930 -1.308 4.175 1.00 0.00 C ATOM 155 C GLY A 14 5.771 -0.549 3.574 1.00 0.00 C ATOM 156 O GLY A 14 5.735 0.680 3.624 1.00 0.00 O ATOM 0 H GLY A 14 6.058 -2.843 5.290 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.237 -0.826 5.103 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.782 -1.265 3.497 1.00 0.00 H new ATOM 160 N CYS A 15 4.814 -1.273 3.002 1.00 0.00 N ATOM 161 CA CYS A 15 3.663 -0.629 2.401 1.00 0.00 C ATOM 162 C CYS A 15 2.553 -0.449 3.420 1.00 0.00 C ATOM 163 O CYS A 15 1.922 -1.412 3.851 1.00 0.00 O ATOM 164 CB CYS A 15 3.148 -1.428 1.204 1.00 0.00 C ATOM 165 SG CYS A 15 4.409 -1.706 -0.078 1.00 0.00 S ATOM 0 H CYS A 15 4.816 -2.291 2.945 1.00 0.00 H new ATOM 0 HA CYS A 15 3.980 0.353 2.050 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.777 -2.392 1.553 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.302 -0.902 0.762 1.00 0.00 H new ATOM 170 N THR A 16 2.304 0.796 3.781 1.00 0.00 N ATOM 171 CA THR A 16 1.255 1.115 4.719 1.00 0.00 C ATOM 172 C THR A 16 -0.057 1.251 3.962 1.00 0.00 C ATOM 173 O THR A 16 -0.069 1.699 2.810 1.00 0.00 O ATOM 174 CB THR A 16 1.559 2.415 5.503 1.00 0.00 C ATOM 175 OG1 THR A 16 0.514 2.680 6.447 1.00 0.00 O ATOM 176 CG2 THR A 16 1.717 3.607 4.567 1.00 0.00 C ATOM 0 H THR A 16 2.820 1.604 3.434 1.00 0.00 H new ATOM 0 HA THR A 16 1.186 0.309 5.449 1.00 0.00 H new ATOM 0 HB THR A 16 2.501 2.269 6.032 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.718 3.503 6.938 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.930 4.502 5.151 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.539 3.421 3.876 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.795 3.752 4.003 1.00 0.00 H new ATOM 184 N CYS A 17 -1.153 0.855 4.587 1.00 0.00 N ATOM 185 CA CYS A 17 -2.445 0.945 3.939 1.00 0.00 C ATOM 186 C CYS A 17 -2.796 2.404 3.679 1.00 0.00 C ATOM 187 O CYS A 17 -2.689 3.250 4.567 1.00 0.00 O ATOM 188 CB CYS A 17 -3.542 0.295 4.789 1.00 0.00 C ATOM 189 SG CYS A 17 -5.247 0.682 4.244 1.00 0.00 S ATOM 0 H CYS A 17 -1.172 0.472 5.532 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.383 0.408 2.992 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.405 -0.786 4.773 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.422 0.616 5.824 1.00 0.00 H new ATOM 194 N SER A 18 -3.218 2.691 2.467 1.00 0.00 N ATOM 195 CA SER A 18 -3.606 4.031 2.082 1.00 0.00 C ATOM 196 C SER A 18 -4.937 3.940 1.355 1.00 0.00 C ATOM 197 O SER A 18 -5.468 2.841 1.212 1.00 0.00 O ATOM 198 CB SER A 18 -2.534 4.663 1.192 1.00 0.00 C ATOM 199 OG SER A 18 -1.248 4.509 1.766 1.00 0.00 O ATOM 0 H SER A 18 -3.302 2.002 1.720 1.00 0.00 H new ATOM 0 HA SER A 18 -3.709 4.666 2.962 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.555 4.200 0.206 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.750 5.722 1.051 1.00 0.00 H new ATOM 0 HG SER A 18 -0.853 5.392 1.925 1.00 0.00 H new ATOM 205 N LYS A 19 -5.483 5.073 0.922 1.00 0.00 N ATOM 206 CA LYS A 19 -6.777 5.092 0.235 1.00 0.00 C ATOM 207 C LYS A 19 -6.886 4.048 -0.876 1.00 0.00 C ATOM 208 O LYS A 19 -6.506 4.299 -2.021 1.00 0.00 O ATOM 209 CB LYS A 19 -7.073 6.478 -0.336 1.00 0.00 C ATOM 210 CG LYS A 19 -7.688 7.432 0.675 1.00 0.00 C ATOM 211 CD LYS A 19 -8.278 8.662 0.000 1.00 0.00 C ATOM 212 CE LYS A 19 -9.321 8.285 -1.048 1.00 0.00 C ATOM 213 NZ LYS A 19 -10.420 7.455 -0.480 1.00 0.00 N ATOM 0 H LYS A 19 -5.052 5.991 1.033 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.518 4.839 0.993 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.148 6.911 -0.716 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.749 6.376 -1.185 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.467 6.916 1.236 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.929 7.740 1.394 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.734 9.306 0.752 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.480 9.237 -0.471 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.741 9.192 -1.482 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.838 7.739 -1.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.177 7.352 -1.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.051 6.516 -0.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.800 7.917 0.371 1.00 0.00 H new ATOM 227 N ASN A 20 -7.439 2.891 -0.502 1.00 0.00 N ATOM 228 CA ASN A 20 -7.677 1.758 -1.401 1.00 0.00 C ATOM 229 C ASN A 20 -6.395 1.148 -1.974 1.00 0.00 C ATOM 230 O ASN A 20 -6.467 0.284 -2.841 1.00 0.00 O ATOM 231 CB ASN A 20 -8.609 2.169 -2.553 1.00 0.00 C ATOM 232 CG ASN A 20 -9.958 2.688 -2.080 1.00 0.00 C ATOM 233 OD1 ASN A 20 -10.055 3.747 -1.449 1.00 0.00 O ATOM 234 ND2 ASN A 20 -11.014 1.947 -2.383 1.00 0.00 N ATOM 0 H ASN A 20 -7.741 2.712 0.456 1.00 0.00 H new ATOM 0 HA ASN A 20 -8.149 0.989 -0.790 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.120 2.939 -3.149 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.767 1.311 -3.207 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -11.946 2.245 -2.094 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -10.895 1.079 -2.905 1.00 0.00 H new ATOM 241 N LYS A 21 -5.230 1.574 -1.499 1.00 0.00 N ATOM 242 CA LYS A 21 -3.974 1.019 -2.003 1.00 0.00 C ATOM 243 C LYS A 21 -2.841 1.137 -0.988 1.00 0.00 C ATOM 244 O LYS A 21 -2.834 2.037 -0.161 1.00 0.00 O ATOM 245 CB LYS A 21 -3.586 1.665 -3.343 1.00 0.00 C ATOM 246 CG LYS A 21 -3.889 3.151 -3.441 1.00 0.00 C ATOM 247 CD LYS A 21 -2.931 3.984 -2.612 1.00 0.00 C ATOM 248 CE LYS A 21 -3.285 5.461 -2.676 1.00 0.00 C ATOM 249 NZ LYS A 21 -3.350 5.952 -4.079 1.00 0.00 N ATOM 0 H LYS A 21 -5.126 2.289 -0.779 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.139 -0.045 -2.171 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.519 1.514 -3.509 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.110 1.147 -4.146 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.832 3.464 -4.484 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.910 3.335 -3.108 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.956 3.647 -1.576 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.913 3.836 -2.971 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.246 5.626 -2.188 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.543 6.037 -2.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.357 6.992 -4.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.521 5.609 -4.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.218 5.599 -4.531 1.00 0.00 H new ATOM 263 N CYS A 22 -1.886 0.228 -1.071 1.00 0.00 N ATOM 264 CA CYS A 22 -0.737 0.228 -0.174 1.00 0.00 C ATOM 265 C CYS A 22 0.381 1.086 -0.755 1.00 0.00 C ATOM 266 O CYS A 22 0.660 1.025 -1.955 1.00 0.00 O ATOM 267 CB CYS A 22 -0.251 -1.199 0.045 1.00 0.00 C ATOM 268 SG CYS A 22 -1.587 -2.333 0.522 1.00 0.00 S ATOM 0 H CYS A 22 -1.881 -0.528 -1.756 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.035 0.649 0.786 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.218 -1.562 -0.869 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.516 -1.202 0.820 1.00 0.00 H new ATOM 273 N THR A 23 1.009 1.891 0.085 1.00 0.00 N ATOM 274 CA THR A 23 2.085 2.763 -0.362 1.00 0.00 C ATOM 275 C THR A 23 3.318 2.586 0.514 1.00 0.00 C ATOM 276 O THR A 23 3.214 2.382 1.724 1.00 0.00 O ATOM 277 CB THR A 23 1.662 4.247 -0.329 1.00 0.00 C ATOM 278 OG1 THR A 23 1.319 4.634 1.008 1.00 0.00 O ATOM 279 CG2 THR A 23 0.483 4.504 -1.254 1.00 0.00 C ATOM 0 H THR A 23 0.794 1.960 1.080 1.00 0.00 H new ATOM 0 HA THR A 23 2.317 2.483 -1.390 1.00 0.00 H new ATOM 0 HB THR A 23 2.507 4.843 -0.674 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.456 4.238 1.252 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.208 5.558 -1.209 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.759 4.244 -2.276 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.365 3.894 -0.941 1.00 0.00 H new ATOM 287 N ARG A 24 4.486 2.693 -0.093 1.00 0.00 N ATOM 288 CA ARG A 24 5.727 2.575 0.636 1.00 0.00 C ATOM 289 C ARG A 24 6.113 3.954 1.131 1.00 0.00 C ATOM 290 O ARG A 24 6.758 4.723 0.416 1.00 0.00 O ATOM 291 CB ARG A 24 6.827 1.987 -0.251 1.00 0.00 C ATOM 292 CG ARG A 24 8.128 1.720 0.490 1.00 0.00 C ATOM 293 CD ARG A 24 9.160 1.053 -0.409 1.00 0.00 C ATOM 294 NE ARG A 24 8.682 -0.222 -0.958 1.00 0.00 N ATOM 295 CZ ARG A 24 8.436 -1.316 -0.229 1.00 0.00 C ATOM 296 NH1 ARG A 24 8.674 -1.329 1.079 1.00 0.00 N ATOM 297 NH2 ARG A 24 7.966 -2.410 -0.817 1.00 0.00 N ATOM 0 H ARG A 24 4.597 2.862 -1.093 1.00 0.00 H new ATOM 0 HA ARG A 24 5.600 1.898 1.480 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.470 1.055 -0.689 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.022 2.672 -1.076 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.529 2.659 0.871 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.932 1.084 1.353 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.414 1.726 -1.228 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.075 0.881 0.158 1.00 0.00 H new ATOM 0 HE ARG A 24 8.527 -0.277 -1.965 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.048 -0.498 1.538 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.482 -2.170 1.624 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.793 -2.415 -1.822 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.778 -3.246 -0.263 1.00 0.00 H new ATOM 311 N ASN A 25 5.660 4.271 2.339 1.00 0.00 N ATOM 312 CA ASN A 25 5.900 5.576 2.949 1.00 0.00 C ATOM 313 C ASN A 25 5.356 6.671 2.034 1.00 0.00 C ATOM 314 O ASN A 25 5.994 7.697 1.812 1.00 0.00 O ATOM 315 CB ASN A 25 7.395 5.787 3.226 1.00 0.00 C ATOM 316 CG ASN A 25 7.648 6.720 4.401 1.00 0.00 C ATOM 317 OD1 ASN A 25 7.185 7.856 4.430 1.00 0.00 O ATOM 318 ND2 ASN A 25 8.397 6.240 5.383 1.00 0.00 N ATOM 0 H ASN A 25 5.118 3.634 2.922 1.00 0.00 H new ATOM 0 HA ASN A 25 5.381 5.621 3.906 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.863 4.823 3.425 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.872 6.194 2.334 1.00 0.00 H new ATOM 0 HD21 ASN A 25 8.605 6.820 6.196 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.766 5.291 5.326 1.00 0.00 H new ATOM 325 N GLY A 26 4.164 6.432 1.495 1.00 0.00 N ATOM 326 CA GLY A 26 3.548 7.394 0.609 1.00 0.00 C ATOM 327 C GLY A 26 3.713 7.052 -0.863 1.00 0.00 C ATOM 328 O GLY A 26 2.916 7.491 -1.689 1.00 0.00 O ATOM 0 H GLY A 26 3.616 5.587 1.658 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.485 7.462 0.841 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.979 8.377 0.796 1.00 0.00 H new ATOM 332 N LEU A 27 4.744 6.279 -1.201 1.00 0.00 N ATOM 333 CA LEU A 27 4.992 5.912 -2.595 1.00 0.00 C ATOM 334 C LEU A 27 4.053 4.788 -3.041 1.00 0.00 C ATOM 335 O LEU A 27 4.165 3.651 -2.582 1.00 0.00 O ATOM 336 CB LEU A 27 6.452 5.491 -2.768 1.00 0.00 C ATOM 337 CG LEU A 27 6.960 5.494 -4.208 1.00 0.00 C ATOM 338 CD1 LEU A 27 6.900 6.897 -4.794 1.00 0.00 C ATOM 339 CD2 LEU A 27 8.378 4.950 -4.270 1.00 0.00 C ATOM 0 H LEU A 27 5.416 5.897 -0.535 1.00 0.00 H new ATOM 0 HA LEU A 27 4.795 6.781 -3.223 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.079 6.158 -2.176 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.576 4.489 -2.357 1.00 0.00 H new ATOM 0 HG LEU A 27 6.315 4.847 -4.803 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.266 6.879 -5.821 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.870 7.252 -4.783 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.521 7.567 -4.199 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.726 4.958 -5.303 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.033 5.573 -3.661 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.393 3.928 -3.891 1.00 0.00 H new ATOM 351 N PRO A 28 3.106 5.087 -3.945 1.00 0.00 N ATOM 352 CA PRO A 28 2.141 4.105 -4.443 1.00 0.00 C ATOM 353 C PRO A 28 2.716 3.180 -5.507 1.00 0.00 C ATOM 354 O PRO A 28 2.210 3.103 -6.624 1.00 0.00 O ATOM 355 CB PRO A 28 1.036 4.972 -5.031 1.00 0.00 C ATOM 356 CG PRO A 28 1.726 6.215 -5.479 1.00 0.00 C ATOM 357 CD PRO A 28 2.898 6.417 -4.551 1.00 0.00 C ATOM 0 HA PRO A 28 1.810 3.433 -3.651 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.541 4.472 -5.864 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.268 5.191 -4.289 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.062 6.121 -6.512 1.00 0.00 H new ATOM 0 HG3 PRO A 28 1.050 7.069 -5.440 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.783 6.752 -5.092 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.683 7.171 -3.794 1.00 0.00 H new ATOM 365 N VAL A 29 3.774 2.487 -5.146 1.00 0.00 N ATOM 366 CA VAL A 29 4.433 1.565 -6.061 1.00 0.00 C ATOM 367 C VAL A 29 4.215 0.118 -5.644 1.00 0.00 C ATOM 368 O VAL A 29 4.683 -0.806 -6.302 1.00 0.00 O ATOM 369 CB VAL A 29 5.946 1.839 -6.142 1.00 0.00 C ATOM 370 CG1 VAL A 29 6.215 3.177 -6.812 1.00 0.00 C ATOM 371 CG2 VAL A 29 6.578 1.791 -4.757 1.00 0.00 C ATOM 0 H VAL A 29 4.202 2.541 -4.222 1.00 0.00 H new ATOM 0 HA VAL A 29 3.986 1.727 -7.042 1.00 0.00 H new ATOM 0 HB VAL A 29 6.402 1.057 -6.750 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.290 3.351 -6.859 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.805 3.167 -7.822 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.743 3.973 -6.236 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.647 1.987 -4.838 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.117 2.547 -4.121 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.422 0.805 -4.320 1.00 0.00 H new