USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 222 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 20 TYR OH : rot 71:sc= 1.74 USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= 0.0119 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -126:sc= -0.0924 (180deg=-0.618) USER MOD Single : A 13 SER OG : rot 180:sc= 0.00283 USER MOD Single : A 14 THR OG1 : rot -125:sc= -0.933 USER MOD Single : A 18 SER OG : rot -78:sc= 0.216 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.0077) USER MOD Single : A 23 SER OG : rot 160:sc= -0.106 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.829 13.347 5.575 1.00 0.00 N ATOM 2 CA GLY A 1 -2.423 12.008 5.858 1.00 0.00 C ATOM 3 C GLY A 1 -1.448 10.913 5.418 1.00 0.00 C ATOM 4 O GLY A 1 -1.108 10.805 4.254 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.491 14.091 5.874 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.936 13.448 6.098 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.645 13.437 4.555 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.638 11.912 6.922 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.370 11.900 5.330 1.00 0.00 H new ATOM 10 N CYS A 2 -0.997 10.098 6.340 1.00 0.00 N ATOM 11 CA CYS A 2 -0.042 9.007 5.979 1.00 0.00 C ATOM 12 C CYS A 2 -0.768 7.657 5.944 1.00 0.00 C ATOM 13 O CYS A 2 -1.063 7.072 6.971 1.00 0.00 O ATOM 14 CB CYS A 2 1.022 9.023 7.081 1.00 0.00 C ATOM 15 SG CYS A 2 2.474 9.936 6.502 1.00 0.00 S ATOM 0 H CYS A 2 -1.250 10.142 7.327 1.00 0.00 H new ATOM 0 HA CYS A 2 0.398 9.154 4.993 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.622 9.488 7.982 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.302 8.004 7.346 1.00 0.00 H new ATOM 20 N GLY A 3 -1.061 7.161 4.766 1.00 0.00 N ATOM 21 CA GLY A 3 -1.771 5.852 4.650 1.00 0.00 C ATOM 22 C GLY A 3 -0.752 4.706 4.650 1.00 0.00 C ATOM 23 O GLY A 3 0.354 4.844 4.161 1.00 0.00 O ATOM 0 H GLY A 3 -0.837 7.610 3.878 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.468 5.731 5.479 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.360 5.827 3.733 1.00 0.00 H new ATOM 27 N GLY A 4 -1.121 3.573 5.196 1.00 0.00 N ATOM 28 CA GLY A 4 -0.180 2.412 5.232 1.00 0.00 C ATOM 29 C GLY A 4 -0.712 1.334 6.184 1.00 0.00 C ATOM 30 O GLY A 4 -1.796 1.450 6.725 1.00 0.00 O ATOM 0 H GLY A 4 -2.034 3.403 5.618 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.062 1.998 4.231 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.806 2.743 5.559 1.00 0.00 H new ATOM 34 N LEU A 5 0.055 0.285 6.389 1.00 0.00 N ATOM 35 CA LEU A 5 -0.374 -0.825 7.304 1.00 0.00 C ATOM 36 C LEU A 5 -1.771 -1.335 6.919 1.00 0.00 C ATOM 37 O LEU A 5 -2.745 -1.086 7.606 1.00 0.00 O ATOM 38 CB LEU A 5 -0.385 -0.221 8.719 1.00 0.00 C ATOM 39 CG LEU A 5 1.043 0.123 9.183 1.00 0.00 C ATOM 40 CD1 LEU A 5 2.047 -0.904 8.648 1.00 0.00 C ATOM 41 CD2 LEU A 5 1.422 1.518 8.677 1.00 0.00 C ATOM 0 H LEU A 5 0.969 0.150 5.957 1.00 0.00 H new ATOM 0 HA LEU A 5 0.300 -1.680 7.240 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.001 0.678 8.730 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.838 -0.926 9.416 1.00 0.00 H new ATOM 0 HG LEU A 5 1.070 0.104 10.272 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.050 -0.643 8.987 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.785 -1.895 9.018 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.021 -0.905 7.558 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.432 1.762 9.005 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.380 1.534 7.588 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.723 2.253 9.077 1.00 0.00 H new ATOM 53 N MET A 6 -1.868 -2.047 5.819 1.00 0.00 N ATOM 54 CA MET A 6 -3.189 -2.587 5.359 1.00 0.00 C ATOM 55 C MET A 6 -4.175 -1.440 5.087 1.00 0.00 C ATOM 56 O MET A 6 -5.341 -1.517 5.425 1.00 0.00 O ATOM 57 CB MET A 6 -3.688 -3.483 6.500 1.00 0.00 C ATOM 58 CG MET A 6 -4.381 -4.716 5.918 1.00 0.00 C ATOM 59 SD MET A 6 -5.443 -5.465 7.180 1.00 0.00 S ATOM 60 CE MET A 6 -4.176 -6.488 7.971 1.00 0.00 C ATOM 0 H MET A 6 -1.080 -2.279 5.215 1.00 0.00 H new ATOM 0 HA MET A 6 -3.097 -3.145 4.427 1.00 0.00 H new ATOM 0 HB2 MET A 6 -2.852 -3.787 7.130 1.00 0.00 H new ATOM 0 HB3 MET A 6 -4.380 -2.930 7.134 1.00 0.00 H new ATOM 0 HG2 MET A 6 -4.975 -4.436 5.048 1.00 0.00 H new ATOM 0 HG3 MET A 6 -3.638 -5.437 5.578 1.00 0.00 H new ATOM 0 HE1 MET A 6 -4.621 -7.047 8.794 1.00 0.00 H new ATOM 0 HE2 MET A 6 -3.762 -7.184 7.241 1.00 0.00 H new ATOM 0 HE3 MET A 6 -3.380 -5.850 8.355 1.00 0.00 H new ATOM 70 N ALA A 7 -3.711 -0.382 4.467 1.00 0.00 N ATOM 71 CA ALA A 7 -4.618 0.769 4.160 1.00 0.00 C ATOM 72 C ALA A 7 -5.398 0.486 2.869 1.00 0.00 C ATOM 73 O ALA A 7 -4.882 0.633 1.777 1.00 0.00 O ATOM 74 CB ALA A 7 -3.693 1.978 3.987 1.00 0.00 C ATOM 0 H ALA A 7 -2.745 -0.266 4.161 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.354 0.941 4.946 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.288 2.862 3.759 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.135 2.144 4.908 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.997 1.789 3.170 1.00 0.00 H new ATOM 80 N GLY A 8 -6.636 0.069 2.992 1.00 0.00 N ATOM 81 CA GLY A 8 -7.461 -0.243 1.784 1.00 0.00 C ATOM 82 C GLY A 8 -7.553 0.985 0.874 1.00 0.00 C ATOM 83 O GLY A 8 -8.212 1.956 1.192 1.00 0.00 O ATOM 0 H GLY A 8 -7.112 -0.069 3.883 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.019 -1.077 1.238 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.460 -0.555 2.088 1.00 0.00 H new ATOM 87 N CYS A 9 -6.898 0.942 -0.262 1.00 0.00 N ATOM 88 CA CYS A 9 -6.944 2.102 -1.207 1.00 0.00 C ATOM 89 C CYS A 9 -7.649 1.706 -2.512 1.00 0.00 C ATOM 90 O CYS A 9 -8.367 2.497 -3.095 1.00 0.00 O ATOM 91 CB CYS A 9 -5.481 2.482 -1.467 1.00 0.00 C ATOM 92 SG CYS A 9 -4.568 1.059 -2.119 1.00 0.00 S ATOM 0 H CYS A 9 -6.333 0.153 -0.575 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.505 2.940 -0.793 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.433 3.309 -2.176 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.018 2.827 -0.543 1.00 0.00 H new ATOM 97 N ASP A 10 -7.449 0.490 -2.969 1.00 0.00 N ATOM 98 CA ASP A 10 -8.100 0.020 -4.233 1.00 0.00 C ATOM 99 C ASP A 10 -7.631 0.867 -5.423 1.00 0.00 C ATOM 100 O ASP A 10 -8.370 1.673 -5.958 1.00 0.00 O ATOM 101 CB ASP A 10 -9.611 0.177 -4.001 1.00 0.00 C ATOM 102 CG ASP A 10 -10.356 -0.999 -4.634 1.00 0.00 C ATOM 103 OD1 ASP A 10 -10.567 -0.966 -5.836 1.00 0.00 O ATOM 104 OD2 ASP A 10 -10.706 -1.914 -3.906 1.00 0.00 O ATOM 0 H ASP A 10 -6.855 -0.203 -2.513 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.841 -1.013 -4.467 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.822 0.220 -2.932 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.959 1.115 -4.433 1.00 0.00 H new ATOM 109 N GLY A 11 -6.403 0.688 -5.838 1.00 0.00 N ATOM 110 CA GLY A 11 -5.872 1.473 -6.986 1.00 0.00 C ATOM 111 C GLY A 11 -4.363 1.653 -6.822 1.00 0.00 C ATOM 112 O GLY A 11 -3.898 2.200 -5.837 1.00 0.00 O ATOM 0 H GLY A 11 -5.744 0.027 -5.427 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.089 0.960 -7.923 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.362 2.445 -7.034 1.00 0.00 H new ATOM 116 N LYS A 12 -3.594 1.203 -7.783 1.00 0.00 N ATOM 117 CA LYS A 12 -2.106 1.351 -7.693 1.00 0.00 C ATOM 118 C LYS A 12 -1.700 2.835 -7.756 1.00 0.00 C ATOM 119 O LYS A 12 -0.572 3.185 -7.464 1.00 0.00 O ATOM 120 CB LYS A 12 -1.548 0.578 -8.897 1.00 0.00 C ATOM 121 CG LYS A 12 -1.765 1.380 -10.187 1.00 0.00 C ATOM 122 CD LYS A 12 -2.192 0.437 -11.317 1.00 0.00 C ATOM 123 CE LYS A 12 -3.720 0.430 -11.437 1.00 0.00 C ATOM 124 NZ LYS A 12 -4.080 1.752 -12.030 1.00 0.00 N ATOM 0 H LYS A 12 -3.932 0.739 -8.626 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.716 0.966 -6.751 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.485 0.386 -8.754 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.040 -0.392 -8.976 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.528 2.142 -10.029 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.847 1.900 -10.462 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.745 0.757 -12.258 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.829 -0.571 -11.118 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.060 -0.390 -12.070 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.190 0.296 -10.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.780 2.225 -11.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.228 2.344 -12.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.484 1.609 -12.978 1.00 0.00 H new ATOM 138 N SER A 13 -2.610 3.705 -8.133 1.00 0.00 N ATOM 139 CA SER A 13 -2.273 5.160 -8.211 1.00 0.00 C ATOM 140 C SER A 13 -2.831 5.916 -6.993 1.00 0.00 C ATOM 141 O SER A 13 -3.043 7.114 -7.046 1.00 0.00 O ATOM 142 CB SER A 13 -2.932 5.650 -9.504 1.00 0.00 C ATOM 143 OG SER A 13 -4.341 5.464 -9.421 1.00 0.00 O ATOM 0 H SER A 13 -3.569 3.469 -8.389 1.00 0.00 H new ATOM 0 HA SER A 13 -1.196 5.331 -8.211 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.703 6.703 -9.665 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.532 5.103 -10.358 1.00 0.00 H new ATOM 0 HG SER A 13 -4.762 5.779 -10.248 1.00 0.00 H new ATOM 149 N THR A 14 -3.061 5.233 -5.894 1.00 0.00 N ATOM 150 CA THR A 14 -3.594 5.923 -4.674 1.00 0.00 C ATOM 151 C THR A 14 -2.493 6.789 -4.036 1.00 0.00 C ATOM 152 O THR A 14 -1.440 6.991 -4.613 1.00 0.00 O ATOM 153 CB THR A 14 -4.029 4.794 -3.722 1.00 0.00 C ATOM 154 OG1 THR A 14 -4.710 5.355 -2.607 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.800 4.019 -3.233 1.00 0.00 C ATOM 0 H THR A 14 -2.903 4.231 -5.790 1.00 0.00 H new ATOM 0 HA THR A 14 -4.426 6.589 -4.905 1.00 0.00 H new ATOM 0 HB THR A 14 -4.693 4.112 -4.253 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.281 5.057 -1.778 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.116 3.222 -2.560 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.279 3.587 -4.087 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.130 4.696 -2.704 1.00 0.00 H new ATOM 163 N PHE A 15 -2.726 7.299 -2.850 1.00 0.00 N ATOM 164 CA PHE A 15 -1.690 8.146 -2.182 1.00 0.00 C ATOM 165 C PHE A 15 -1.512 7.724 -0.720 1.00 0.00 C ATOM 166 O PHE A 15 -2.356 7.978 0.119 1.00 0.00 O ATOM 167 CB PHE A 15 -2.221 9.579 -2.275 1.00 0.00 C ATOM 168 CG PHE A 15 -2.000 10.103 -3.674 1.00 0.00 C ATOM 169 CD1 PHE A 15 -0.705 10.407 -4.111 1.00 0.00 C ATOM 170 CD2 PHE A 15 -3.088 10.278 -4.536 1.00 0.00 C ATOM 171 CE1 PHE A 15 -0.498 10.887 -5.409 1.00 0.00 C ATOM 172 CE2 PHE A 15 -2.882 10.757 -5.835 1.00 0.00 C ATOM 173 CZ PHE A 15 -1.587 11.062 -6.272 1.00 0.00 C ATOM 0 H PHE A 15 -3.586 7.165 -2.318 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.713 8.046 -2.655 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.283 9.602 -2.029 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.712 10.215 -1.551 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.135 10.271 -3.446 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -4.087 10.043 -4.199 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.501 11.122 -5.745 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.722 10.891 -6.500 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.428 11.432 -7.274 1.00 0.00 H new ATOM 183 N CYS A 16 -0.411 7.083 -0.415 1.00 0.00 N ATOM 184 CA CYS A 16 -0.155 6.638 0.991 1.00 0.00 C ATOM 185 C CYS A 16 0.772 7.640 1.699 1.00 0.00 C ATOM 186 O CYS A 16 0.900 8.776 1.282 1.00 0.00 O ATOM 187 CB CYS A 16 0.514 5.266 0.852 1.00 0.00 C ATOM 188 SG CYS A 16 -0.726 4.042 0.358 1.00 0.00 S ATOM 0 H CYS A 16 0.325 6.848 -1.081 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.065 6.582 1.588 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.312 5.311 0.111 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.973 4.975 1.797 1.00 0.00 H new ATOM 193 N CYS A 17 1.411 7.236 2.773 1.00 0.00 N ATOM 194 CA CYS A 17 2.319 8.172 3.508 1.00 0.00 C ATOM 195 C CYS A 17 3.571 8.477 2.672 1.00 0.00 C ATOM 196 O CYS A 17 3.685 9.533 2.079 1.00 0.00 O ATOM 197 CB CYS A 17 2.687 7.437 4.804 1.00 0.00 C ATOM 198 SG CYS A 17 3.731 8.501 5.833 1.00 0.00 S ATOM 0 H CYS A 17 1.342 6.299 3.171 1.00 0.00 H new ATOM 0 HA CYS A 17 1.844 9.132 3.710 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.783 7.163 5.347 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.212 6.511 4.572 1.00 0.00 H new ATOM 203 N SER A 18 4.505 7.562 2.624 1.00 0.00 N ATOM 204 CA SER A 18 5.755 7.785 1.830 1.00 0.00 C ATOM 205 C SER A 18 6.490 6.456 1.626 1.00 0.00 C ATOM 206 O SER A 18 6.901 6.126 0.529 1.00 0.00 O ATOM 207 CB SER A 18 6.606 8.750 2.665 1.00 0.00 C ATOM 208 OG SER A 18 6.705 8.268 4.001 1.00 0.00 O ATOM 0 H SER A 18 4.457 6.663 3.104 1.00 0.00 H new ATOM 0 HA SER A 18 5.545 8.192 0.841 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.600 8.845 2.228 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.158 9.744 2.659 1.00 0.00 H new ATOM 0 HG SER A 18 5.875 8.468 4.483 1.00 0.00 H new ATOM 214 N GLY A 19 6.638 5.689 2.676 1.00 0.00 N ATOM 215 CA GLY A 19 7.327 4.371 2.565 1.00 0.00 C ATOM 216 C GLY A 19 6.278 3.255 2.549 1.00 0.00 C ATOM 217 O GLY A 19 6.530 2.152 2.993 1.00 0.00 O ATOM 0 H GLY A 19 6.308 5.923 3.612 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.927 4.336 1.655 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.010 4.232 3.403 1.00 0.00 H new ATOM 221 N TYR A 20 5.103 3.540 2.039 1.00 0.00 N ATOM 222 CA TYR A 20 4.026 2.505 1.981 1.00 0.00 C ATOM 223 C TYR A 20 3.456 2.434 0.561 1.00 0.00 C ATOM 224 O TYR A 20 3.039 3.433 0.003 1.00 0.00 O ATOM 225 CB TYR A 20 2.950 2.977 2.965 1.00 0.00 C ATOM 226 CG TYR A 20 3.456 2.835 4.382 1.00 0.00 C ATOM 227 CD1 TYR A 20 3.375 1.599 5.036 1.00 0.00 C ATOM 228 CD2 TYR A 20 4.005 3.940 5.042 1.00 0.00 C ATOM 229 CE1 TYR A 20 3.845 1.469 6.348 1.00 0.00 C ATOM 230 CE2 TYR A 20 4.474 3.810 6.353 1.00 0.00 C ATOM 231 CZ TYR A 20 4.394 2.575 7.007 1.00 0.00 C ATOM 232 OH TYR A 20 4.856 2.448 8.301 1.00 0.00 O ATOM 0 H TYR A 20 4.844 4.450 1.659 1.00 0.00 H new ATOM 0 HA TYR A 20 4.394 1.512 2.237 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.691 4.016 2.764 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.041 2.390 2.833 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.950 0.746 4.528 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.067 4.894 4.539 1.00 0.00 H new ATOM 0 HE1 TYR A 20 3.784 0.516 6.852 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.898 4.663 6.861 1.00 0.00 H new ATOM 0 HH TYR A 20 5.681 1.919 8.303 1.00 0.00 H new ATOM 242 N ASN A 21 3.438 1.265 -0.028 1.00 0.00 N ATOM 243 CA ASN A 21 2.897 1.129 -1.416 1.00 0.00 C ATOM 244 C ASN A 21 1.658 0.229 -1.418 1.00 0.00 C ATOM 245 O ASN A 21 1.613 -0.781 -0.739 1.00 0.00 O ATOM 246 CB ASN A 21 4.030 0.491 -2.225 1.00 0.00 C ATOM 247 CG ASN A 21 4.999 1.581 -2.692 1.00 0.00 C ATOM 248 OD1 ASN A 21 6.101 1.684 -2.189 1.00 0.00 O ATOM 249 ND2 ASN A 21 4.632 2.405 -3.635 1.00 0.00 N ATOM 0 H ASN A 21 3.774 0.398 0.392 1.00 0.00 H new ATOM 0 HA ASN A 21 2.590 2.088 -1.834 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.558 -0.243 -1.616 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.623 -0.041 -3.085 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.270 3.136 -3.950 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.707 2.318 -4.057 1.00 0.00 H new ATOM 256 N CYS A 22 0.651 0.590 -2.174 1.00 0.00 N ATOM 257 CA CYS A 22 -0.590 -0.243 -2.220 1.00 0.00 C ATOM 258 C CYS A 22 -0.358 -1.501 -3.060 1.00 0.00 C ATOM 259 O CYS A 22 0.106 -1.435 -4.183 1.00 0.00 O ATOM 260 CB CYS A 22 -1.661 0.646 -2.855 1.00 0.00 C ATOM 261 SG CYS A 22 -2.661 1.398 -1.547 1.00 0.00 S ATOM 0 H CYS A 22 0.635 1.424 -2.761 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.889 -0.579 -1.227 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.194 1.421 -3.463 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.293 0.057 -3.519 1.00 0.00 H new ATOM 266 N SER A 23 -0.680 -2.645 -2.515 1.00 0.00 N ATOM 267 CA SER A 23 -0.484 -3.923 -3.259 1.00 0.00 C ATOM 268 C SER A 23 -1.699 -4.212 -4.151 1.00 0.00 C ATOM 269 O SER A 23 -2.825 -4.046 -3.726 1.00 0.00 O ATOM 270 CB SER A 23 -0.346 -4.995 -2.175 1.00 0.00 C ATOM 271 OG SER A 23 0.881 -5.689 -2.356 1.00 0.00 O ATOM 0 H SER A 23 -1.073 -2.749 -1.580 1.00 0.00 H new ATOM 0 HA SER A 23 0.387 -3.890 -3.913 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.375 -4.536 -1.187 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.183 -5.692 -2.227 1.00 0.00 H new ATOM 0 HG SER A 23 1.131 -6.135 -1.520 1.00 0.00 H new ATOM 277 N PRO A 24 -1.429 -4.637 -5.362 1.00 0.00 N ATOM 278 CA PRO A 24 -2.520 -4.956 -6.321 1.00 0.00 C ATOM 279 C PRO A 24 -3.205 -6.281 -5.946 1.00 0.00 C ATOM 280 O PRO A 24 -4.369 -6.488 -6.236 1.00 0.00 O ATOM 281 CB PRO A 24 -1.796 -5.078 -7.661 1.00 0.00 C ATOM 282 CG PRO A 24 -0.386 -5.438 -7.311 1.00 0.00 C ATOM 283 CD PRO A 24 -0.099 -4.856 -5.951 1.00 0.00 C ATOM 0 HA PRO A 24 -3.309 -4.204 -6.333 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.254 -5.843 -8.288 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.837 -4.142 -8.218 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -0.257 -6.520 -7.301 1.00 0.00 H new ATOM 0 HG3 PRO A 24 0.307 -5.041 -8.053 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.497 -5.537 -5.344 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.461 -3.924 -6.027 1.00 0.00 H new ATOM 291 N THR A 25 -2.491 -7.174 -5.304 1.00 0.00 N ATOM 292 CA THR A 25 -3.091 -8.487 -4.906 1.00 0.00 C ATOM 293 C THR A 25 -3.841 -8.357 -3.572 1.00 0.00 C ATOM 294 O THR A 25 -4.795 -9.068 -3.319 1.00 0.00 O ATOM 295 CB THR A 25 -1.896 -9.440 -4.761 1.00 0.00 C ATOM 296 OG1 THR A 25 -1.229 -9.558 -6.013 1.00 0.00 O ATOM 297 CG2 THR A 25 -2.379 -10.819 -4.306 1.00 0.00 C ATOM 0 H THR A 25 -1.514 -7.050 -5.037 1.00 0.00 H new ATOM 0 HA THR A 25 -3.816 -8.845 -5.638 1.00 0.00 H new ATOM 0 HB THR A 25 -1.208 -9.040 -4.016 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.465 -10.165 -5.921 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.525 -11.489 -4.206 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.884 -10.729 -3.344 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.072 -11.223 -5.043 1.00 0.00 H new ATOM 305 N TRP A 26 -3.412 -7.462 -2.719 1.00 0.00 N ATOM 306 CA TRP A 26 -4.091 -7.288 -1.396 1.00 0.00 C ATOM 307 C TRP A 26 -5.037 -6.074 -1.419 1.00 0.00 C ATOM 308 O TRP A 26 -5.901 -5.943 -0.573 1.00 0.00 O ATOM 309 CB TRP A 26 -2.954 -7.075 -0.394 1.00 0.00 C ATOM 310 CG TRP A 26 -2.001 -8.231 -0.457 1.00 0.00 C ATOM 311 CD1 TRP A 26 -0.842 -8.245 -1.156 1.00 0.00 C ATOM 312 CD2 TRP A 26 -2.105 -9.537 0.184 1.00 0.00 C ATOM 313 NE1 TRP A 26 -0.230 -9.472 -0.983 1.00 0.00 N ATOM 314 CE2 TRP A 26 -0.968 -10.302 -0.165 1.00 0.00 C ATOM 315 CE3 TRP A 26 -3.065 -10.124 1.027 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -0.789 -11.604 0.305 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -2.889 -11.434 1.502 1.00 0.00 C ATOM 318 CH2 TRP A 26 -1.753 -12.172 1.142 1.00 0.00 C ATOM 0 H TRP A 26 -2.619 -6.842 -2.881 1.00 0.00 H new ATOM 0 HA TRP A 26 -4.708 -8.149 -1.137 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -2.429 -6.146 -0.617 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -3.358 -6.979 0.614 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.458 -7.430 -1.752 1.00 0.00 H new ATOM 0 HE1 TRP A 26 0.660 -9.732 -1.409 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -3.944 -9.564 1.311 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 0.088 -12.168 0.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -3.633 -11.875 2.148 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -1.623 -13.179 1.511 1.00 0.00 H new ATOM 329 N LYS A 27 -4.881 -5.196 -2.390 1.00 0.00 N ATOM 330 CA LYS A 27 -5.766 -3.986 -2.510 1.00 0.00 C ATOM 331 C LYS A 27 -5.531 -2.960 -1.383 1.00 0.00 C ATOM 332 O LYS A 27 -6.280 -2.008 -1.257 1.00 0.00 O ATOM 333 CB LYS A 27 -7.203 -4.521 -2.459 1.00 0.00 C ATOM 334 CG LYS A 27 -8.057 -3.799 -3.504 1.00 0.00 C ATOM 335 CD LYS A 27 -8.077 -4.611 -4.800 1.00 0.00 C ATOM 336 CE LYS A 27 -9.139 -4.038 -5.745 1.00 0.00 C ATOM 337 NZ LYS A 27 -9.095 -4.908 -6.954 1.00 0.00 N ATOM 0 H LYS A 27 -4.167 -5.269 -3.114 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.551 -3.451 -3.435 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.209 -5.594 -2.648 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.623 -4.370 -1.464 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.072 -3.667 -3.130 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.655 -2.804 -3.693 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.097 -4.581 -5.276 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.294 -5.657 -4.583 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.127 -4.054 -5.284 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.922 -3.000 -5.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.796 -4.576 -7.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.145 -4.868 -7.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.312 -5.889 -6.684 1.00 0.00 H new ATOM 351 N TRP A 28 -4.503 -3.115 -0.576 1.00 0.00 N ATOM 352 CA TRP A 28 -4.259 -2.107 0.507 1.00 0.00 C ATOM 353 C TRP A 28 -2.785 -1.673 0.532 1.00 0.00 C ATOM 354 O TRP A 28 -1.950 -2.244 -0.143 1.00 0.00 O ATOM 355 CB TRP A 28 -4.688 -2.770 1.830 1.00 0.00 C ATOM 356 CG TRP A 28 -3.874 -3.993 2.139 1.00 0.00 C ATOM 357 CD1 TRP A 28 -2.523 -4.046 2.208 1.00 0.00 C ATOM 358 CD2 TRP A 28 -4.349 -5.332 2.454 1.00 0.00 C ATOM 359 NE1 TRP A 28 -2.144 -5.335 2.536 1.00 0.00 N ATOM 360 CE2 TRP A 28 -3.233 -6.164 2.700 1.00 0.00 C ATOM 361 CE3 TRP A 28 -5.631 -5.901 2.545 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -3.382 -7.511 3.027 1.00 0.00 C ATOM 363 CZ3 TRP A 28 -5.787 -7.257 2.875 1.00 0.00 C ATOM 364 CH2 TRP A 28 -4.664 -8.060 3.115 1.00 0.00 C ATOM 0 H TRP A 28 -3.833 -3.883 -0.620 1.00 0.00 H new ATOM 0 HA TRP A 28 -4.834 -1.197 0.338 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.587 -2.052 2.644 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.742 -3.041 1.774 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.852 -3.218 2.035 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.175 -5.636 2.644 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.503 -5.291 2.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.513 -8.126 3.211 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.777 -7.683 2.944 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -4.789 -9.103 3.368 1.00 0.00 H new ATOM 375 N CYS A 29 -2.472 -0.649 1.289 1.00 0.00 N ATOM 376 CA CYS A 29 -1.063 -0.146 1.345 1.00 0.00 C ATOM 377 C CYS A 29 -0.257 -0.853 2.438 1.00 0.00 C ATOM 378 O CYS A 29 -0.741 -1.108 3.522 1.00 0.00 O ATOM 379 CB CYS A 29 -1.186 1.348 1.661 1.00 0.00 C ATOM 380 SG CYS A 29 0.120 2.261 0.800 1.00 0.00 S ATOM 0 H CYS A 29 -3.134 -0.138 1.873 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.538 -0.334 0.409 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.165 1.716 1.353 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.109 1.510 2.736 1.00 0.00 H new ATOM 385 N VAL A 30 0.984 -1.151 2.146 1.00 0.00 N ATOM 386 CA VAL A 30 1.877 -1.827 3.140 1.00 0.00 C ATOM 387 C VAL A 30 3.281 -1.223 3.052 1.00 0.00 C ATOM 388 O VAL A 30 3.535 -0.359 2.237 1.00 0.00 O ATOM 389 CB VAL A 30 1.911 -3.312 2.745 1.00 0.00 C ATOM 390 CG1 VAL A 30 0.629 -3.998 3.214 1.00 0.00 C ATOM 391 CG2 VAL A 30 2.039 -3.453 1.222 1.00 0.00 C ATOM 0 H VAL A 30 1.424 -0.952 1.248 1.00 0.00 H new ATOM 0 HA VAL A 30 1.519 -1.701 4.162 1.00 0.00 H new ATOM 0 HB VAL A 30 2.772 -3.783 3.219 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.656 -5.051 2.933 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.547 -3.914 4.298 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.232 -3.519 2.747 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.062 -4.510 0.955 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.186 -2.975 0.739 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.960 -2.974 0.888 1.00 0.00 H new ATOM 401 N TYR A 31 4.196 -1.669 3.878 1.00 0.00 N ATOM 402 CA TYR A 31 5.587 -1.112 3.831 1.00 0.00 C ATOM 403 C TYR A 31 6.168 -1.234 2.415 1.00 0.00 C ATOM 404 O TYR A 31 5.835 -2.138 1.671 1.00 0.00 O ATOM 405 CB TYR A 31 6.399 -1.962 4.816 1.00 0.00 C ATOM 406 CG TYR A 31 6.509 -1.242 6.141 1.00 0.00 C ATOM 407 CD1 TYR A 31 7.256 -0.061 6.237 1.00 0.00 C ATOM 408 CD2 TYR A 31 5.864 -1.756 7.272 1.00 0.00 C ATOM 409 CE1 TYR A 31 7.357 0.605 7.465 1.00 0.00 C ATOM 410 CE2 TYR A 31 5.965 -1.089 8.499 1.00 0.00 C ATOM 411 CZ TYR A 31 6.711 0.091 8.596 1.00 0.00 C ATOM 412 OH TYR A 31 6.810 0.747 9.806 1.00 0.00 O ATOM 0 H TYR A 31 4.042 -2.392 4.581 1.00 0.00 H new ATOM 0 HA TYR A 31 5.608 -0.054 4.093 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.919 -2.931 4.956 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.393 -2.154 4.412 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.754 0.336 5.365 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.289 -2.667 7.198 1.00 0.00 H new ATOM 0 HE1 TYR A 31 7.933 1.515 7.540 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.467 -1.486 9.371 1.00 0.00 H new ATOM 0 HH TYR A 31 6.302 0.257 10.486 1.00 0.00 H new ATOM 422 N ALA A 32 7.033 -0.323 2.042 1.00 0.00 N ATOM 423 CA ALA A 32 7.642 -0.366 0.675 1.00 0.00 C ATOM 424 C ALA A 32 8.653 -1.517 0.568 1.00 0.00 C ATOM 425 O ALA A 32 9.050 -2.101 1.559 1.00 0.00 O ATOM 426 CB ALA A 32 8.346 0.985 0.512 1.00 0.00 C ATOM 0 H ALA A 32 7.345 0.452 2.627 1.00 0.00 H new ATOM 0 HA ALA A 32 6.894 -0.535 -0.100 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.819 1.033 -0.469 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.616 1.789 0.602 1.00 0.00 H new ATOM 0 HB3 ALA A 32 9.105 1.096 1.287 1.00 0.00 H new ATOM 432 N ARG A 33 9.068 -1.844 -0.632 1.00 0.00 N ATOM 433 CA ARG A 33 10.050 -2.957 -0.814 1.00 0.00 C ATOM 434 C ARG A 33 11.424 -2.399 -1.214 1.00 0.00 C ATOM 435 O ARG A 33 11.507 -1.426 -1.942 1.00 0.00 O ATOM 436 CB ARG A 33 9.471 -3.817 -1.944 1.00 0.00 C ATOM 437 CG ARG A 33 8.199 -4.521 -1.458 1.00 0.00 C ATOM 438 CD ARG A 33 8.514 -5.980 -1.121 1.00 0.00 C ATOM 439 NE ARG A 33 7.384 -6.431 -0.259 1.00 0.00 N ATOM 440 CZ ARG A 33 7.625 -6.967 0.910 1.00 0.00 C ATOM 441 NH1 ARG A 33 7.970 -8.225 0.992 1.00 0.00 N ATOM 442 NH2 ARG A 33 7.518 -6.243 1.994 1.00 0.00 N ATOM 0 H ARG A 33 8.768 -1.387 -1.493 1.00 0.00 H new ATOM 0 HA ARG A 33 10.196 -3.529 0.102 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.245 -3.194 -2.809 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.206 -4.555 -2.266 1.00 0.00 H new ATOM 0 HG2 ARG A 33 7.803 -4.012 -0.579 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.429 -4.474 -2.228 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.588 -6.586 -2.024 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.467 -6.067 -0.600 1.00 0.00 H new ATOM 0 HE ARG A 33 6.422 -6.322 -0.581 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.051 -8.788 0.145 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.158 -8.644 1.903 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.247 -5.262 1.927 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.706 -6.659 2.906 1.00 0.00 H new ATOM 456 N PRO A 34 12.463 -3.037 -0.723 1.00 0.00 N ATOM 457 CA PRO A 34 13.850 -2.598 -1.036 1.00 0.00 C ATOM 458 C PRO A 34 14.216 -2.940 -2.489 1.00 0.00 C ATOM 459 O PRO A 34 14.795 -2.091 -3.146 1.00 0.00 O ATOM 460 CB PRO A 34 14.708 -3.395 -0.055 1.00 0.00 C ATOM 461 CG PRO A 34 13.896 -4.605 0.279 1.00 0.00 C ATOM 462 CD PRO A 34 12.446 -4.212 0.160 1.00 0.00 C ATOM 463 OXT PRO A 34 13.911 -4.042 -2.919 1.00 0.00 O ATOM 0 HA PRO A 34 13.987 -1.521 -0.940 1.00 0.00 H new ATOM 0 HB2 PRO A 34 15.663 -3.672 -0.502 1.00 0.00 H new ATOM 0 HB3 PRO A 34 14.931 -2.811 0.838 1.00 0.00 H new ATOM 0 HG2 PRO A 34 14.130 -5.425 -0.400 1.00 0.00 H new ATOM 0 HG3 PRO A 34 14.119 -4.952 1.288 1.00 0.00 H new ATOM 0 HD2 PRO A 34 11.848 -5.019 -0.263 1.00 0.00 H new ATOM 0 HD3 PRO A 34 12.017 -3.973 1.133 1.00 0.00 H new TER 471 PRO A 34