USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 217 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 1 GLY N :NH3+ -134:sc= 0.0449 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= -0.14 K(o=-0.14,f=-2.4!) USER MOD Single : A 15 SER OG : rot 39:sc= 0.614 USER MOD Single : A 17 TYR OH : rot 100:sc= 0 USER MOD Single : A 20 SER OG : rot -170:sc= -1.24! USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.273 -2.379 10.994 1.00 0.00 N ATOM 2 CA GLY A 1 3.491 -1.293 9.993 1.00 0.00 C ATOM 3 C GLY A 1 2.142 -0.835 9.425 1.00 0.00 C ATOM 4 O GLY A 1 1.130 -0.875 10.100 1.00 0.00 O ATOM 0 H1 GLY A 1 3.842 -2.188 11.843 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.266 -2.415 11.253 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.558 -3.291 10.584 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.004 -0.452 10.460 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.133 -1.651 9.188 1.00 0.00 H new ATOM 10 N CYS A 2 2.123 -0.401 8.188 1.00 0.00 N ATOM 11 CA CYS A 2 0.840 0.059 7.570 1.00 0.00 C ATOM 12 C CYS A 2 0.372 -0.923 6.482 1.00 0.00 C ATOM 13 O CYS A 2 -0.507 -0.612 5.700 1.00 0.00 O ATOM 14 CB CYS A 2 1.167 1.419 6.948 1.00 0.00 C ATOM 15 SG CYS A 2 1.488 2.630 8.256 1.00 0.00 S ATOM 0 H CYS A 2 2.940 -0.345 7.580 1.00 0.00 H new ATOM 0 HA CYS A 2 0.037 0.119 8.304 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.038 1.332 6.298 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.337 1.754 6.326 1.00 0.00 H new ATOM 20 N LEU A 3 0.946 -2.105 6.423 1.00 0.00 N ATOM 21 CA LEU A 3 0.526 -3.094 5.381 1.00 0.00 C ATOM 22 C LEU A 3 -0.919 -3.543 5.623 1.00 0.00 C ATOM 23 O LEU A 3 -1.227 -4.166 6.622 1.00 0.00 O ATOM 24 CB LEU A 3 1.489 -4.277 5.533 1.00 0.00 C ATOM 25 CG LEU A 3 1.521 -5.083 4.230 1.00 0.00 C ATOM 26 CD1 LEU A 3 2.946 -5.569 3.959 1.00 0.00 C ATOM 27 CD2 LEU A 3 0.586 -6.290 4.353 1.00 0.00 C ATOM 0 H LEU A 3 1.684 -2.424 7.050 1.00 0.00 H new ATOM 0 HA LEU A 3 0.562 -2.669 4.378 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.489 -3.917 5.774 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.172 -4.914 6.359 1.00 0.00 H new ATOM 0 HG LEU A 3 1.193 -4.449 3.406 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.965 -6.142 3.032 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.612 -4.711 3.869 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.278 -6.201 4.783 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.608 -6.864 3.426 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.914 -6.922 5.179 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.431 -5.945 4.542 1.00 0.00 H new ATOM 39 N GLY A 4 -1.805 -3.224 4.714 1.00 0.00 N ATOM 40 CA GLY A 4 -3.236 -3.620 4.876 1.00 0.00 C ATOM 41 C GLY A 4 -4.140 -2.405 4.633 1.00 0.00 C ATOM 42 O GLY A 4 -5.263 -2.542 4.185 1.00 0.00 O ATOM 0 H GLY A 4 -1.597 -2.703 3.862 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.485 -4.416 4.174 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.403 -4.015 5.878 1.00 0.00 H new ATOM 46 N ASP A 5 -3.659 -1.217 4.924 1.00 0.00 N ATOM 47 CA ASP A 5 -4.491 0.009 4.710 1.00 0.00 C ATOM 48 C ASP A 5 -4.779 0.210 3.217 1.00 0.00 C ATOM 49 O ASP A 5 -4.057 -0.271 2.364 1.00 0.00 O ATOM 50 CB ASP A 5 -3.647 1.166 5.258 1.00 0.00 C ATOM 51 CG ASP A 5 -4.409 2.486 5.101 1.00 0.00 C ATOM 52 OD1 ASP A 5 -5.446 2.629 5.729 1.00 0.00 O ATOM 53 OD2 ASP A 5 -3.942 3.331 4.354 1.00 0.00 O ATOM 0 H ASP A 5 -2.727 -1.046 5.300 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.458 -0.061 5.208 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.415 0.993 6.309 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.697 1.219 4.726 1.00 0.00 H new ATOM 58 N LYS A 6 -5.831 0.919 2.899 1.00 0.00 N ATOM 59 CA LYS A 6 -6.176 1.155 1.462 1.00 0.00 C ATOM 60 C LYS A 6 -5.483 2.421 0.944 1.00 0.00 C ATOM 61 O LYS A 6 -5.234 3.353 1.685 1.00 0.00 O ATOM 62 CB LYS A 6 -7.702 1.318 1.427 1.00 0.00 C ATOM 63 CG LYS A 6 -8.134 2.502 2.304 1.00 0.00 C ATOM 64 CD LYS A 6 -8.875 1.984 3.540 1.00 0.00 C ATOM 65 CE LYS A 6 -10.263 2.627 3.612 1.00 0.00 C ATOM 66 NZ LYS A 6 -10.995 1.854 4.655 1.00 0.00 N ATOM 0 H LYS A 6 -6.468 1.346 3.572 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.845 0.334 0.826 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.034 1.477 0.401 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.180 0.404 1.778 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.261 3.080 2.607 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.779 3.172 1.736 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.967 0.899 3.493 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.308 2.217 4.441 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.196 3.682 3.878 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.773 2.573 2.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.956 2.237 4.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.050 0.855 4.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.490 1.930 5.561 1.00 0.00 H new ATOM 80 N CYS A 7 -5.170 2.457 -0.326 1.00 0.00 N ATOM 81 CA CYS A 7 -4.493 3.661 -0.897 1.00 0.00 C ATOM 82 C CYS A 7 -5.478 4.491 -1.734 1.00 0.00 C ATOM 83 O CYS A 7 -5.081 5.241 -2.607 1.00 0.00 O ATOM 84 CB CYS A 7 -3.377 3.102 -1.781 1.00 0.00 C ATOM 85 SG CYS A 7 -1.771 3.601 -1.115 1.00 0.00 S ATOM 0 H CYS A 7 -5.353 1.706 -0.992 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.111 4.323 -0.120 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.443 2.015 -1.824 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.489 3.468 -2.801 1.00 0.00 H new ATOM 90 N ASP A 8 -6.757 4.365 -1.476 1.00 0.00 N ATOM 91 CA ASP A 8 -7.765 5.145 -2.258 1.00 0.00 C ATOM 92 C ASP A 8 -8.529 6.107 -1.340 1.00 0.00 C ATOM 93 O ASP A 8 -8.740 7.257 -1.674 1.00 0.00 O ATOM 94 CB ASP A 8 -8.714 4.094 -2.841 1.00 0.00 C ATOM 95 CG ASP A 8 -8.717 4.195 -4.367 1.00 0.00 C ATOM 96 OD1 ASP A 8 -7.872 3.568 -4.985 1.00 0.00 O ATOM 97 OD2 ASP A 8 -9.566 4.898 -4.892 1.00 0.00 O ATOM 0 H ASP A 8 -7.146 3.755 -0.757 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.300 5.753 -3.034 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -8.401 3.096 -2.533 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.722 4.245 -2.455 1.00 0.00 H new ATOM 102 N TYR A 9 -8.952 5.640 -0.189 1.00 0.00 N ATOM 103 CA TYR A 9 -9.712 6.520 0.752 1.00 0.00 C ATOM 104 C TYR A 9 -8.809 7.638 1.290 1.00 0.00 C ATOM 105 O TYR A 9 -9.101 8.808 1.133 1.00 0.00 O ATOM 106 CB TYR A 9 -10.169 5.596 1.888 1.00 0.00 C ATOM 107 CG TYR A 9 -11.595 5.921 2.271 1.00 0.00 C ATOM 108 CD1 TYR A 9 -12.622 5.799 1.326 1.00 0.00 C ATOM 109 CD2 TYR A 9 -11.889 6.342 3.573 1.00 0.00 C ATOM 110 CE1 TYR A 9 -13.942 6.102 1.683 1.00 0.00 C ATOM 111 CE2 TYR A 9 -13.209 6.645 3.930 1.00 0.00 C ATOM 112 CZ TYR A 9 -14.236 6.524 2.986 1.00 0.00 C ATOM 113 OH TYR A 9 -15.537 6.824 3.339 1.00 0.00 O ATOM 0 H TYR A 9 -8.803 4.686 0.139 1.00 0.00 H new ATOM 0 HA TYR A 9 -10.556 7.008 0.264 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -10.096 4.555 1.574 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -9.515 5.715 2.752 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -12.396 5.471 0.322 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -11.098 6.433 4.303 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -14.733 6.010 0.954 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -13.435 6.972 4.934 1.00 0.00 H new ATOM 0 HH TYR A 9 -15.566 7.099 4.279 1.00 0.00 H new ATOM 123 N ASN A 10 -7.716 7.284 1.921 1.00 0.00 N ATOM 124 CA ASN A 10 -6.790 8.322 2.472 1.00 0.00 C ATOM 125 C ASN A 10 -5.490 8.381 1.656 1.00 0.00 C ATOM 126 O ASN A 10 -4.832 9.403 1.608 1.00 0.00 O ATOM 127 CB ASN A 10 -6.504 7.873 3.907 1.00 0.00 C ATOM 128 CG ASN A 10 -6.161 9.090 4.770 1.00 0.00 C ATOM 129 OD1 ASN A 10 -5.005 9.356 5.032 1.00 0.00 O ATOM 130 ND2 ASN A 10 -7.123 9.845 5.227 1.00 0.00 N ATOM 0 H ASN A 10 -7.425 6.319 2.078 1.00 0.00 H new ATOM 0 HA ASN A 10 -7.226 9.320 2.432 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -7.373 7.358 4.317 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -5.677 7.163 3.918 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -6.904 10.657 5.803 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -8.094 9.623 5.008 1.00 0.00 H new ATOM 137 N ASN A 11 -5.115 7.291 1.020 1.00 0.00 N ATOM 138 CA ASN A 11 -3.855 7.268 0.207 1.00 0.00 C ATOM 139 C ASN A 11 -2.664 7.746 1.055 1.00 0.00 C ATOM 140 O ASN A 11 -1.904 8.607 0.652 1.00 0.00 O ATOM 141 CB ASN A 11 -4.120 8.219 -0.970 1.00 0.00 C ATOM 142 CG ASN A 11 -3.189 7.881 -2.141 1.00 0.00 C ATOM 143 OD1 ASN A 11 -2.711 6.769 -2.258 1.00 0.00 O ATOM 144 ND2 ASN A 11 -2.915 8.802 -3.026 1.00 0.00 N ATOM 0 H ASN A 11 -5.632 6.412 1.031 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.602 6.266 -0.140 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.160 8.137 -1.287 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -3.963 9.251 -0.656 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.302 8.587 -3.812 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -3.314 9.736 -2.931 1.00 0.00 H new ATOM 151 N GLY A 12 -2.503 7.187 2.231 1.00 0.00 N ATOM 152 CA GLY A 12 -1.373 7.593 3.118 1.00 0.00 C ATOM 153 C GLY A 12 -0.810 6.354 3.816 1.00 0.00 C ATOM 154 O GLY A 12 -1.189 6.031 4.926 1.00 0.00 O ATOM 0 H GLY A 12 -3.111 6.463 2.614 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.593 8.081 2.533 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.717 8.316 3.857 1.00 0.00 H new ATOM 158 N CYS A 13 0.086 5.657 3.167 1.00 0.00 N ATOM 159 CA CYS A 13 0.682 4.427 3.778 1.00 0.00 C ATOM 160 C CYS A 13 1.848 4.793 4.707 1.00 0.00 C ATOM 161 O CYS A 13 2.070 5.949 5.017 1.00 0.00 O ATOM 162 CB CYS A 13 1.180 3.597 2.591 1.00 0.00 C ATOM 163 SG CYS A 13 -0.227 3.094 1.573 1.00 0.00 S ATOM 0 H CYS A 13 0.433 5.886 2.236 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.040 3.882 4.386 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.883 4.180 1.996 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.717 2.718 2.948 1.00 0.00 H new ATOM 168 N CYS A 14 2.594 3.810 5.151 1.00 0.00 N ATOM 169 CA CYS A 14 3.750 4.088 6.061 1.00 0.00 C ATOM 170 C CYS A 14 4.942 4.621 5.255 1.00 0.00 C ATOM 171 O CYS A 14 4.902 4.687 4.040 1.00 0.00 O ATOM 172 CB CYS A 14 4.097 2.736 6.693 1.00 0.00 C ATOM 173 SG CYS A 14 3.504 2.691 8.405 1.00 0.00 S ATOM 0 H CYS A 14 2.452 2.826 4.922 1.00 0.00 H new ATOM 0 HA CYS A 14 3.509 4.840 6.813 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.642 1.928 6.119 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.175 2.578 6.667 1.00 0.00 H new ATOM 178 N SER A 15 6.005 4.999 5.924 1.00 0.00 N ATOM 179 CA SER A 15 7.204 5.524 5.198 1.00 0.00 C ATOM 180 C SER A 15 7.879 4.395 4.409 1.00 0.00 C ATOM 181 O SER A 15 8.385 3.444 4.976 1.00 0.00 O ATOM 182 CB SER A 15 8.140 6.065 6.284 1.00 0.00 C ATOM 183 OG SER A 15 8.408 5.044 7.237 1.00 0.00 O ATOM 0 H SER A 15 6.094 4.967 6.940 1.00 0.00 H new ATOM 0 HA SER A 15 6.940 6.300 4.480 1.00 0.00 H new ATOM 0 HB2 SER A 15 9.071 6.411 5.836 1.00 0.00 H new ATOM 0 HB3 SER A 15 7.684 6.924 6.776 1.00 0.00 H new ATOM 0 HG SER A 15 8.515 4.186 6.776 1.00 0.00 H new ATOM 189 N GLY A 16 7.878 4.491 3.104 1.00 0.00 N ATOM 190 CA GLY A 16 8.507 3.427 2.266 1.00 0.00 C ATOM 191 C GLY A 16 7.431 2.476 1.719 1.00 0.00 C ATOM 192 O GLY A 16 7.741 1.493 1.072 1.00 0.00 O ATOM 0 H GLY A 16 7.467 5.264 2.581 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.055 3.881 1.440 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.230 2.867 2.859 1.00 0.00 H new ATOM 196 N TYR A 17 6.170 2.756 1.965 1.00 0.00 N ATOM 197 CA TYR A 17 5.088 1.865 1.450 1.00 0.00 C ATOM 198 C TYR A 17 4.471 2.471 0.186 1.00 0.00 C ATOM 199 O TYR A 17 4.339 3.675 0.068 1.00 0.00 O ATOM 200 CB TYR A 17 4.049 1.793 2.573 1.00 0.00 C ATOM 201 CG TYR A 17 4.267 0.540 3.387 1.00 0.00 C ATOM 202 CD1 TYR A 17 5.388 0.430 4.219 1.00 0.00 C ATOM 203 CD2 TYR A 17 3.346 -0.510 3.312 1.00 0.00 C ATOM 204 CE1 TYR A 17 5.587 -0.732 4.973 1.00 0.00 C ATOM 205 CE2 TYR A 17 3.544 -1.671 4.066 1.00 0.00 C ATOM 206 CZ TYR A 17 4.665 -1.783 4.897 1.00 0.00 C ATOM 207 OH TYR A 17 4.860 -2.929 5.641 1.00 0.00 O ATOM 0 H TYR A 17 5.848 3.563 2.500 1.00 0.00 H new ATOM 0 HA TYR A 17 5.461 0.876 1.185 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.129 2.672 3.212 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.044 1.795 2.152 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.098 1.241 4.279 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.481 -0.424 2.671 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.452 -0.818 5.614 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.832 -2.481 4.007 1.00 0.00 H new ATOM 0 HH TYR A 17 4.299 -2.897 6.444 1.00 0.00 H new ATOM 217 N VAL A 18 4.095 1.647 -0.758 1.00 0.00 N ATOM 218 CA VAL A 18 3.489 2.176 -2.020 1.00 0.00 C ATOM 219 C VAL A 18 2.105 1.561 -2.256 1.00 0.00 C ATOM 220 O VAL A 18 1.765 0.534 -1.697 1.00 0.00 O ATOM 221 CB VAL A 18 4.456 1.773 -3.143 1.00 0.00 C ATOM 222 CG1 VAL A 18 5.816 2.436 -2.915 1.00 0.00 C ATOM 223 CG2 VAL A 18 4.631 0.248 -3.166 1.00 0.00 C ATOM 0 H VAL A 18 4.181 0.632 -0.711 1.00 0.00 H new ATOM 0 HA VAL A 18 3.349 3.256 -1.975 1.00 0.00 H new ATOM 0 HB VAL A 18 4.044 2.101 -4.097 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.500 2.148 -3.714 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.697 3.519 -2.913 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.222 2.114 -1.956 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.318 -0.027 -3.966 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.034 -0.086 -2.210 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.665 -0.227 -3.339 1.00 0.00 H new ATOM 233 N CYS A 19 1.310 2.184 -3.089 1.00 0.00 N ATOM 234 CA CYS A 19 -0.054 1.646 -3.379 1.00 0.00 C ATOM 235 C CYS A 19 0.034 0.549 -4.447 1.00 0.00 C ATOM 236 O CYS A 19 0.382 0.807 -5.585 1.00 0.00 O ATOM 237 CB CYS A 19 -0.860 2.841 -3.902 1.00 0.00 C ATOM 238 SG CYS A 19 -0.739 4.222 -2.736 1.00 0.00 S ATOM 0 H CYS A 19 1.548 3.045 -3.582 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.518 1.203 -2.498 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.485 3.145 -4.879 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.904 2.557 -4.036 1.00 0.00 H new ATOM 243 N SER A 20 -0.274 -0.672 -4.088 1.00 0.00 N ATOM 244 CA SER A 20 -0.203 -1.787 -5.083 1.00 0.00 C ATOM 245 C SER A 20 -1.328 -1.661 -6.115 1.00 0.00 C ATOM 246 O SER A 20 -2.377 -1.106 -5.843 1.00 0.00 O ATOM 247 CB SER A 20 -0.370 -3.070 -4.271 1.00 0.00 C ATOM 248 OG SER A 20 0.799 -3.868 -4.407 1.00 0.00 O ATOM 0 H SER A 20 -0.571 -0.945 -3.151 1.00 0.00 H new ATOM 0 HA SER A 20 0.737 -1.774 -5.635 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.540 -2.830 -3.221 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.244 -3.622 -4.618 1.00 0.00 H new ATOM 0 HG SER A 20 0.636 -4.755 -4.023 1.00 0.00 H new ATOM 254 N ARG A 21 -1.113 -2.179 -7.298 1.00 0.00 N ATOM 255 CA ARG A 21 -2.162 -2.101 -8.363 1.00 0.00 C ATOM 256 C ARG A 21 -3.089 -3.331 -8.312 1.00 0.00 C ATOM 257 O ARG A 21 -3.879 -3.550 -9.212 1.00 0.00 O ATOM 258 CB ARG A 21 -1.384 -2.071 -9.685 1.00 0.00 C ATOM 259 CG ARG A 21 -0.472 -0.838 -9.727 1.00 0.00 C ATOM 260 CD ARG A 21 -1.250 0.365 -10.270 1.00 0.00 C ATOM 261 NE ARG A 21 -0.523 0.770 -11.507 1.00 0.00 N ATOM 262 CZ ARG A 21 -0.704 0.109 -12.622 1.00 0.00 C ATOM 263 NH1 ARG A 21 0.274 -0.597 -13.130 1.00 0.00 N ATOM 264 NH2 ARG A 21 -1.863 0.152 -13.227 1.00 0.00 N ATOM 0 H ARG A 21 -0.254 -2.654 -7.574 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.800 -1.226 -8.240 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.788 -2.978 -9.787 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.078 -2.049 -10.525 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.096 -0.618 -8.728 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.395 -1.037 -10.357 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.284 0.099 -10.489 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.277 1.178 -9.544 1.00 0.00 H new ATOM 0 HE ARG A 21 0.117 1.564 -11.484 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.177 -0.632 -12.657 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.133 -1.112 -13.999 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.626 0.701 -12.830 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.004 -0.363 -14.096 1.00 0.00 H new ATOM 278 N THR A 22 -3.002 -4.133 -7.274 1.00 0.00 N ATOM 279 CA THR A 22 -3.880 -5.341 -7.180 1.00 0.00 C ATOM 280 C THR A 22 -5.027 -5.083 -6.189 1.00 0.00 C ATOM 281 O THR A 22 -6.141 -4.798 -6.586 1.00 0.00 O ATOM 282 CB THR A 22 -2.959 -6.467 -6.685 1.00 0.00 C ATOM 283 OG1 THR A 22 -1.819 -6.556 -7.532 1.00 0.00 O ATOM 284 CG2 THR A 22 -3.714 -7.796 -6.710 1.00 0.00 C ATOM 0 H THR A 22 -2.362 -4.002 -6.491 1.00 0.00 H new ATOM 0 HA THR A 22 -4.344 -5.596 -8.133 1.00 0.00 H new ATOM 0 HB THR A 22 -2.640 -6.250 -5.666 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.231 -7.273 -7.215 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.059 -8.593 -6.359 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.587 -7.731 -6.061 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.035 -8.013 -7.729 1.00 0.00 H new ATOM 292 N TRP A 23 -4.763 -5.172 -4.905 1.00 0.00 N ATOM 293 CA TRP A 23 -5.839 -4.925 -3.893 1.00 0.00 C ATOM 294 C TRP A 23 -5.887 -3.437 -3.506 1.00 0.00 C ATOM 295 O TRP A 23 -6.613 -3.056 -2.606 1.00 0.00 O ATOM 296 CB TRP A 23 -5.462 -5.773 -2.668 1.00 0.00 C ATOM 297 CG TRP A 23 -5.125 -7.170 -3.086 1.00 0.00 C ATOM 298 CD1 TRP A 23 -3.974 -7.813 -2.780 1.00 0.00 C ATOM 299 CD2 TRP A 23 -5.921 -8.103 -3.873 1.00 0.00 C ATOM 300 NE1 TRP A 23 -4.012 -9.080 -3.334 1.00 0.00 N ATOM 301 CE2 TRP A 23 -5.192 -9.306 -4.018 1.00 0.00 C ATOM 302 CE3 TRP A 23 -7.192 -8.021 -4.472 1.00 0.00 C ATOM 303 CZ2 TRP A 23 -5.705 -10.391 -4.729 1.00 0.00 C ATOM 304 CZ3 TRP A 23 -7.712 -9.111 -5.188 1.00 0.00 C ATOM 305 CH2 TRP A 23 -6.969 -10.293 -5.318 1.00 0.00 C ATOM 0 H TRP A 23 -3.849 -5.405 -4.516 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.821 -5.189 -4.286 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -4.611 -5.325 -2.155 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -6.290 -5.788 -1.959 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -3.160 -7.404 -2.199 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -3.261 -9.764 -3.248 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -7.771 -7.114 -4.380 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.130 -11.300 -4.824 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.690 -9.039 -5.641 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.373 -11.127 -5.873 1.00 0.00 H new ATOM 316 N LYS A 24 -5.120 -2.596 -4.174 1.00 0.00 N ATOM 317 CA LYS A 24 -5.114 -1.132 -3.846 1.00 0.00 C ATOM 318 C LYS A 24 -4.841 -0.923 -2.353 1.00 0.00 C ATOM 319 O LYS A 24 -5.604 -0.277 -1.657 1.00 0.00 O ATOM 320 CB LYS A 24 -6.512 -0.618 -4.215 1.00 0.00 C ATOM 321 CG LYS A 24 -6.799 -0.888 -5.695 1.00 0.00 C ATOM 322 CD LYS A 24 -7.987 -1.845 -5.815 1.00 0.00 C ATOM 323 CE LYS A 24 -8.311 -2.077 -7.293 1.00 0.00 C ATOM 324 NZ LYS A 24 -9.555 -2.899 -7.293 1.00 0.00 N ATOM 0 H LYS A 24 -4.497 -2.866 -4.935 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.335 -0.599 -4.391 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.263 -1.108 -3.596 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.580 0.451 -4.013 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -7.017 0.047 -6.211 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.920 -1.319 -6.175 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.754 -2.793 -5.330 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.855 -1.430 -5.303 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.462 -1.133 -7.816 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.496 -2.595 -7.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.839 -3.099 -8.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.379 -3.795 -6.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.315 -2.378 -6.811 1.00 0.00 H new ATOM 338 N TRP A 25 -3.759 -1.467 -1.853 1.00 0.00 N ATOM 339 CA TRP A 25 -3.444 -1.301 -0.405 1.00 0.00 C ATOM 340 C TRP A 25 -1.955 -0.979 -0.206 1.00 0.00 C ATOM 341 O TRP A 25 -1.180 -0.980 -1.144 1.00 0.00 O ATOM 342 CB TRP A 25 -3.863 -2.632 0.248 1.00 0.00 C ATOM 343 CG TRP A 25 -2.746 -3.633 0.263 1.00 0.00 C ATOM 344 CD1 TRP A 25 -2.058 -3.999 1.368 1.00 0.00 C ATOM 345 CD2 TRP A 25 -2.197 -4.422 -0.837 1.00 0.00 C ATOM 346 NE1 TRP A 25 -1.127 -4.958 1.019 1.00 0.00 N ATOM 347 CE2 TRP A 25 -1.172 -5.251 -0.325 1.00 0.00 C ATOM 348 CE3 TRP A 25 -2.483 -4.500 -2.211 1.00 0.00 C ATOM 349 CZ2 TRP A 25 -0.457 -6.124 -1.144 1.00 0.00 C ATOM 350 CZ3 TRP A 25 -1.764 -5.379 -3.038 1.00 0.00 C ATOM 351 CH2 TRP A 25 -0.755 -6.190 -2.505 1.00 0.00 C ATOM 0 H TRP A 25 -3.084 -2.017 -2.385 1.00 0.00 H new ATOM 0 HA TRP A 25 -3.975 -0.465 0.051 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -4.194 -2.445 1.269 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -4.714 -3.048 -0.292 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -2.211 -3.605 2.362 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -0.484 -5.396 1.678 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -3.260 -3.880 -2.633 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 0.322 -6.745 -0.727 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -1.991 -5.429 -4.093 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -0.208 -6.865 -3.146 1.00 0.00 H new ATOM 362 N CYS A 26 -1.561 -0.679 1.006 1.00 0.00 N ATOM 363 CA CYS A 26 -0.131 -0.328 1.272 1.00 0.00 C ATOM 364 C CYS A 26 0.761 -1.571 1.217 1.00 0.00 C ATOM 365 O CYS A 26 0.468 -2.587 1.821 1.00 0.00 O ATOM 366 CB CYS A 26 -0.121 0.279 2.676 1.00 0.00 C ATOM 367 SG CYS A 26 -1.195 1.736 2.712 1.00 0.00 S ATOM 0 H CYS A 26 -2.169 -0.662 1.825 1.00 0.00 H new ATOM 0 HA CYS A 26 0.258 0.362 0.524 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.463 -0.456 3.404 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.895 0.556 2.957 1.00 0.00 H new ATOM 372 N VAL A 27 1.850 -1.491 0.494 1.00 0.00 N ATOM 373 CA VAL A 27 2.779 -2.658 0.384 1.00 0.00 C ATOM 374 C VAL A 27 4.229 -2.185 0.534 1.00 0.00 C ATOM 375 O VAL A 27 4.527 -1.015 0.380 1.00 0.00 O ATOM 376 CB VAL A 27 2.552 -3.235 -1.021 1.00 0.00 C ATOM 377 CG1 VAL A 27 3.091 -4.668 -1.082 1.00 0.00 C ATOM 378 CG2 VAL A 27 1.055 -3.248 -1.345 1.00 0.00 C ATOM 0 H VAL A 27 2.137 -0.663 -0.028 1.00 0.00 H new ATOM 0 HA VAL A 27 2.594 -3.402 1.159 1.00 0.00 H new ATOM 0 HB VAL A 27 3.075 -2.613 -1.747 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.929 -5.076 -2.080 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.158 -4.665 -0.860 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.570 -5.284 -0.349 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.902 -3.659 -2.343 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.530 -3.864 -0.615 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.666 -2.231 -1.308 1.00 0.00 H new ATOM 388 N LEU A 28 5.131 -3.086 0.829 1.00 0.00 N ATOM 389 CA LEU A 28 6.565 -2.692 0.985 1.00 0.00 C ATOM 390 C LEU A 28 7.192 -2.419 -0.387 1.00 0.00 C ATOM 391 O LEU A 28 7.017 -3.181 -1.321 1.00 0.00 O ATOM 392 CB LEU A 28 7.245 -3.891 1.655 1.00 0.00 C ATOM 393 CG LEU A 28 7.411 -3.618 3.152 1.00 0.00 C ATOM 394 CD1 LEU A 28 7.870 -4.897 3.856 1.00 0.00 C ATOM 395 CD2 LEU A 28 8.459 -2.520 3.356 1.00 0.00 C ATOM 0 H LEU A 28 4.937 -4.078 0.969 1.00 0.00 H new ATOM 0 HA LEU A 28 6.676 -1.782 1.575 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.649 -4.791 1.503 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.218 -4.072 1.198 1.00 0.00 H new ATOM 0 HG LEU A 28 6.458 -3.295 3.571 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.988 -4.703 4.922 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.126 -5.680 3.710 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.823 -5.220 3.438 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.578 -2.324 4.422 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.412 -2.844 2.938 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.134 -1.609 2.854 1.00 0.00 H new ATOM 407 N ALA A 29 7.920 -1.337 -0.513 1.00 0.00 N ATOM 408 CA ALA A 29 8.562 -1.011 -1.824 1.00 0.00 C ATOM 409 C ALA A 29 9.828 -1.852 -2.017 1.00 0.00 C ATOM 410 O ALA A 29 10.693 -1.893 -1.162 1.00 0.00 O ATOM 411 CB ALA A 29 8.908 0.477 -1.740 1.00 0.00 C ATOM 0 H ALA A 29 8.097 -0.666 0.235 1.00 0.00 H new ATOM 0 HA ALA A 29 7.908 -1.227 -2.669 1.00 0.00 H new ATOM 0 HB1 ALA A 29 9.384 0.793 -2.668 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.996 1.054 -1.585 1.00 0.00 H new ATOM 0 HB3 ALA A 29 9.590 0.645 -0.907 1.00 0.00 H new ATOM 417 N GLY A 30 9.939 -2.526 -3.136 1.00 0.00 N ATOM 418 CA GLY A 30 11.145 -3.372 -3.391 1.00 0.00 C ATOM 419 C GLY A 30 10.904 -4.788 -2.852 1.00 0.00 C ATOM 420 O GLY A 30 10.029 -4.997 -2.032 1.00 0.00 O ATOM 0 H GLY A 30 9.245 -2.526 -3.884 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.356 -3.410 -4.460 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.018 -2.932 -2.909 1.00 0.00 H new ATOM 424 N PRO A 31 11.694 -5.719 -3.333 1.00 0.00 N ATOM 425 CA PRO A 31 11.567 -7.135 -2.894 1.00 0.00 C ATOM 426 C PRO A 31 12.072 -7.300 -1.455 1.00 0.00 C ATOM 427 O PRO A 31 13.149 -6.850 -1.111 1.00 0.00 O ATOM 428 CB PRO A 31 12.457 -7.896 -3.874 1.00 0.00 C ATOM 429 CG PRO A 31 13.453 -6.889 -4.353 1.00 0.00 C ATOM 430 CD PRO A 31 12.769 -5.547 -4.321 1.00 0.00 C ATOM 0 HA PRO A 31 10.537 -7.492 -2.895 1.00 0.00 H new ATOM 0 HB2 PRO A 31 12.950 -8.738 -3.388 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.876 -8.301 -4.702 1.00 0.00 H new ATOM 0 HG2 PRO A 31 14.337 -6.887 -3.716 1.00 0.00 H new ATOM 0 HG3 PRO A 31 13.788 -7.127 -5.362 1.00 0.00 H new ATOM 0 HD2 PRO A 31 13.458 -4.755 -4.027 1.00 0.00 H new ATOM 0 HD3 PRO A 31 12.372 -5.278 -5.300 1.00 0.00 H new ATOM 438 N TRP A 32 11.300 -7.944 -0.615 1.00 0.00 N ATOM 439 CA TRP A 32 11.729 -8.143 0.804 1.00 0.00 C ATOM 440 C TRP A 32 11.449 -9.586 1.242 1.00 0.00 C ATOM 441 O TRP A 32 12.406 -10.320 1.432 1.00 0.00 O ATOM 442 CB TRP A 32 10.891 -7.151 1.619 1.00 0.00 C ATOM 443 CG TRP A 32 11.566 -5.817 1.627 1.00 0.00 C ATOM 444 CD1 TRP A 32 11.081 -4.698 1.042 1.00 0.00 C ATOM 445 CD2 TRP A 32 12.837 -5.444 2.235 1.00 0.00 C ATOM 446 NE1 TRP A 32 11.972 -3.661 1.253 1.00 0.00 N ATOM 447 CE2 TRP A 32 13.070 -4.071 1.984 1.00 0.00 C ATOM 448 CE3 TRP A 32 13.799 -6.156 2.974 1.00 0.00 C ATOM 449 CZ2 TRP A 32 14.217 -3.428 2.448 1.00 0.00 C ATOM 450 CZ3 TRP A 32 14.955 -5.511 3.442 1.00 0.00 C ATOM 451 CH2 TRP A 32 15.164 -4.150 3.180 1.00 0.00 C ATOM 452 OXT TRP A 32 10.284 -9.935 1.374 1.00 0.00 O ATOM 0 H TRP A 32 10.390 -8.341 -0.851 1.00 0.00 H new ATOM 0 HA TRP A 32 12.797 -7.974 0.942 1.00 0.00 H new ATOM 0 HB2 TRP A 32 9.893 -7.063 1.190 1.00 0.00 H new ATOM 0 HB3 TRP A 32 10.768 -7.514 2.639 1.00 0.00 H new ATOM 0 HD1 TRP A 32 10.150 -4.626 0.499 1.00 0.00 H new ATOM 0 HE1 TRP A 32 11.835 -2.710 0.911 1.00 0.00 H new ATOM 0 HE3 TRP A 32 13.648 -7.205 3.183 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 14.373 -2.379 2.243 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 15.688 -6.067 4.008 1.00 0.00 H new ATOM 0 HH2 TRP A 32 16.055 -3.660 3.543 1.00 0.00 H new TER 463 TRP A 32