USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 197 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 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.62 (180deg=-0.62) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0.00514 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 112:sc= 1.24 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc=-0.00808 USER MOD Single : A 25 LYS NZ :NH3+ -158:sc= 1.02 (180deg=0.863) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN :FLIP amide:sc= 0 F(o=-1.3,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.364 8.195 0.045 1.00 0.00 N ATOM 2 CA GLY A 1 4.880 9.208 -0.862 1.00 0.00 C ATOM 3 C GLY A 1 4.660 8.680 -2.268 1.00 0.00 C ATOM 4 O GLY A 1 3.742 9.117 -2.957 1.00 0.00 O ATOM 0 H2 GLY A 1 5.497 8.610 0.990 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.943 9.614 -0.480 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.594 10.031 -0.895 1.00 0.00 H new ATOM 8 N THR A 2 5.501 7.747 -2.709 1.00 0.00 N ATOM 9 CA THR A 2 5.367 7.196 -4.057 1.00 0.00 C ATOM 10 C THR A 2 4.626 5.859 -4.037 1.00 0.00 C ATOM 11 O THR A 2 5.140 4.883 -3.516 1.00 0.00 O ATOM 12 CB THR A 2 6.749 7.008 -4.709 1.00 0.00 C ATOM 13 OG1 THR A 2 7.502 8.222 -4.594 1.00 0.00 O ATOM 14 CG2 THR A 2 6.617 6.626 -6.176 1.00 0.00 C ATOM 0 H THR A 2 6.271 7.361 -2.163 1.00 0.00 H new ATOM 0 HA THR A 2 4.787 7.908 -4.644 1.00 0.00 H new ATOM 0 HB THR A 2 7.265 6.200 -4.191 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.382 8.101 -5.008 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.609 6.500 -6.610 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.063 5.691 -6.260 1.00 0.00 H new ATOM 0 HG23 THR A 2 6.085 7.413 -6.710 1.00 0.00 H new ATOM 22 N PRO A 3 3.407 5.798 -4.608 1.00 0.00 N ATOM 23 CA PRO A 3 2.600 4.568 -4.645 1.00 0.00 C ATOM 24 C PRO A 3 3.396 3.350 -5.107 1.00 0.00 C ATOM 25 O PRO A 3 4.118 3.411 -6.100 1.00 0.00 O ATOM 26 CB PRO A 3 1.502 4.900 -5.652 1.00 0.00 C ATOM 27 CG PRO A 3 1.351 6.378 -5.570 1.00 0.00 C ATOM 28 CD PRO A 3 2.719 6.926 -5.266 1.00 0.00 C ATOM 0 HA PRO A 3 2.230 4.298 -3.656 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.779 4.585 -6.658 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.570 4.392 -5.404 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.970 6.782 -6.508 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.640 6.654 -4.791 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.237 7.237 -6.173 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.666 7.798 -4.614 1.00 0.00 H new ATOM 36 N CYS A 4 3.263 2.246 -4.378 1.00 0.00 N ATOM 37 CA CYS A 4 3.974 1.023 -4.711 1.00 0.00 C ATOM 38 C CYS A 4 3.122 0.158 -5.619 1.00 0.00 C ATOM 39 O CYS A 4 3.461 -0.988 -5.905 1.00 0.00 O ATOM 40 CB CYS A 4 4.314 0.256 -3.430 1.00 0.00 C ATOM 41 SG CYS A 4 4.971 1.308 -2.094 1.00 0.00 S ATOM 0 H CYS A 4 2.668 2.176 -3.552 1.00 0.00 H new ATOM 0 HA CYS A 4 4.897 1.279 -5.231 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.418 -0.251 -3.073 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.046 -0.517 -3.664 1.00 0.00 H new ATOM 46 N GLY A 5 1.991 0.708 -6.047 1.00 0.00 N ATOM 47 CA GLY A 5 1.079 -0.029 -6.895 1.00 0.00 C ATOM 48 C GLY A 5 0.218 -0.980 -6.090 1.00 0.00 C ATOM 49 O GLY A 5 -0.902 -1.304 -6.481 1.00 0.00 O ATOM 0 H GLY A 5 1.691 1.656 -5.819 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.442 0.669 -7.439 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.645 -0.590 -7.639 1.00 0.00 H new ATOM 53 N GLU A 6 0.749 -1.419 -4.956 1.00 0.00 N ATOM 54 CA GLU A 6 0.041 -2.333 -4.080 1.00 0.00 C ATOM 55 C GLU A 6 -1.009 -1.567 -3.285 1.00 0.00 C ATOM 56 O GLU A 6 -0.710 -0.546 -2.660 1.00 0.00 O ATOM 57 CB GLU A 6 1.033 -3.044 -3.154 1.00 0.00 C ATOM 58 CG GLU A 6 0.492 -4.321 -2.532 1.00 0.00 C ATOM 59 CD GLU A 6 1.595 -5.213 -1.994 1.00 0.00 C ATOM 60 OE1 GLU A 6 2.434 -5.669 -2.792 1.00 0.00 O ATOM 61 OE2 GLU A 6 1.635 -5.449 -0.769 1.00 0.00 O ATOM 0 H GLU A 6 1.675 -1.152 -4.623 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.467 -3.093 -4.674 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.935 -3.281 -3.718 1.00 0.00 H new ATOM 0 HB3 GLU A 6 1.325 -2.360 -2.358 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.193 -4.066 -1.723 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.084 -4.869 -3.277 1.00 0.00 H new ATOM 68 N SER A 7 -2.237 -2.041 -3.343 1.00 0.00 N ATOM 69 CA SER A 7 -3.343 -1.398 -2.662 1.00 0.00 C ATOM 70 C SER A 7 -3.831 -2.210 -1.472 1.00 0.00 C ATOM 71 O SER A 7 -3.725 -3.435 -1.440 1.00 0.00 O ATOM 72 CB SER A 7 -4.482 -1.156 -3.648 1.00 0.00 C ATOM 73 OG SER A 7 -4.489 -2.139 -4.672 1.00 0.00 O ATOM 0 H SER A 7 -2.496 -2.880 -3.862 1.00 0.00 H new ATOM 0 HA SER A 7 -2.988 -0.444 -2.273 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.435 -1.171 -3.119 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.379 -0.165 -4.091 1.00 0.00 H new ATOM 0 HG SER A 7 -5.229 -1.963 -5.290 1.00 0.00 H new ATOM 79 N CYS A 8 -4.377 -1.502 -0.502 1.00 0.00 N ATOM 80 CA CYS A 8 -4.907 -2.107 0.710 1.00 0.00 C ATOM 81 C CYS A 8 -6.416 -1.898 0.777 1.00 0.00 C ATOM 82 O CYS A 8 -6.948 -1.408 1.771 1.00 0.00 O ATOM 83 CB CYS A 8 -4.218 -1.498 1.934 1.00 0.00 C ATOM 84 SG CYS A 8 -3.976 0.309 1.818 1.00 0.00 S ATOM 0 H CYS A 8 -4.467 -0.486 -0.530 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.710 -3.179 0.698 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.811 -1.720 2.821 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.249 -1.977 2.070 1.00 0.00 H new ATOM 89 N VAL A 9 -7.093 -2.250 -0.310 1.00 0.00 N ATOM 90 CA VAL A 9 -8.539 -2.083 -0.409 1.00 0.00 C ATOM 91 C VAL A 9 -9.283 -3.032 0.524 1.00 0.00 C ATOM 92 O VAL A 9 -10.227 -2.640 1.204 1.00 0.00 O ATOM 93 CB VAL A 9 -9.028 -2.307 -1.850 1.00 0.00 C ATOM 94 CG1 VAL A 9 -10.480 -1.878 -2.002 1.00 0.00 C ATOM 95 CG2 VAL A 9 -8.142 -1.575 -2.847 1.00 0.00 C ATOM 0 H VAL A 9 -6.661 -2.655 -1.140 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.754 -1.057 -0.110 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.965 -3.374 -2.063 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.803 -2.046 -3.029 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.104 -2.461 -1.325 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.574 -0.819 -1.761 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.510 -1.750 -3.858 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.161 -0.506 -2.634 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.120 -1.943 -2.764 1.00 0.00 H new ATOM 105 N TYR A 10 -8.857 -4.282 0.538 1.00 0.00 N ATOM 106 CA TYR A 10 -9.488 -5.297 1.378 1.00 0.00 C ATOM 107 C TYR A 10 -8.575 -5.709 2.524 1.00 0.00 C ATOM 108 O TYR A 10 -9.000 -5.801 3.673 1.00 0.00 O ATOM 109 CB TYR A 10 -9.864 -6.535 0.554 1.00 0.00 C ATOM 110 CG TYR A 10 -11.073 -6.350 -0.339 1.00 0.00 C ATOM 111 CD1 TYR A 10 -11.080 -5.408 -1.361 1.00 0.00 C ATOM 112 CD2 TYR A 10 -12.213 -7.123 -0.155 1.00 0.00 C ATOM 113 CE1 TYR A 10 -12.185 -5.242 -2.172 1.00 0.00 C ATOM 114 CE2 TYR A 10 -13.323 -6.962 -0.963 1.00 0.00 C ATOM 115 CZ TYR A 10 -13.303 -6.021 -1.970 1.00 0.00 C ATOM 116 OH TYR A 10 -14.406 -5.858 -2.776 1.00 0.00 O ATOM 0 H TYR A 10 -8.076 -4.624 -0.022 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.395 -4.856 1.792 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.011 -6.818 -0.064 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -10.054 -7.365 1.234 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.206 -4.795 -1.524 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.232 -7.862 0.632 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -12.173 -4.505 -2.961 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -14.201 -7.570 -0.806 1.00 0.00 H new ATOM 0 HH TYR A 10 -15.107 -6.485 -2.502 1.00 0.00 H new ATOM 126 N ILE A 11 -7.319 -5.969 2.199 1.00 0.00 N ATOM 127 CA ILE A 11 -6.337 -6.384 3.190 1.00 0.00 C ATOM 128 C ILE A 11 -5.086 -5.526 3.080 1.00 0.00 C ATOM 129 O ILE A 11 -4.831 -4.935 2.030 1.00 0.00 O ATOM 130 CB ILE A 11 -5.952 -7.873 3.021 1.00 0.00 C ATOM 131 CG1 ILE A 11 -5.471 -8.146 1.590 1.00 0.00 C ATOM 132 CG2 ILE A 11 -7.129 -8.773 3.376 1.00 0.00 C ATOM 133 CD1 ILE A 11 -4.977 -9.561 1.371 1.00 0.00 C ATOM 0 H ILE A 11 -6.953 -5.899 1.250 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.789 -6.255 4.173 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.133 -8.097 3.704 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.288 -7.945 0.897 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.669 -7.449 1.347 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.840 -9.816 3.251 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.421 -8.599 4.412 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.970 -8.549 2.719 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.654 -9.678 0.337 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.138 -9.761 2.038 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.783 -10.264 1.581 1.00 0.00 H new ATOM 145 N PRO A 12 -4.287 -5.441 4.156 1.00 0.00 N ATOM 146 CA PRO A 12 -3.060 -4.652 4.154 1.00 0.00 C ATOM 147 C PRO A 12 -2.037 -5.209 3.175 1.00 0.00 C ATOM 148 O PRO A 12 -2.031 -6.404 2.873 1.00 0.00 O ATOM 149 CB PRO A 12 -2.530 -4.744 5.585 1.00 0.00 C ATOM 150 CG PRO A 12 -3.639 -5.332 6.396 1.00 0.00 C ATOM 151 CD PRO A 12 -4.507 -6.110 5.446 1.00 0.00 C ATOM 0 HA PRO A 12 -3.249 -3.625 3.842 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.638 -5.369 5.632 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.250 -3.760 5.962 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.244 -5.980 7.178 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.213 -4.549 6.891 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.219 -7.161 5.408 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.556 -6.077 5.742 1.00 0.00 H new ATOM 159 N CYS A 13 -1.190 -4.334 2.678 1.00 0.00 N ATOM 160 CA CYS A 13 -0.166 -4.711 1.716 1.00 0.00 C ATOM 161 C CYS A 13 0.936 -5.537 2.366 1.00 0.00 C ATOM 162 O CYS A 13 1.466 -5.166 3.417 1.00 0.00 O ATOM 163 CB CYS A 13 0.432 -3.459 1.087 1.00 0.00 C ATOM 164 SG CYS A 13 -0.811 -2.282 0.476 1.00 0.00 S ATOM 0 H CYS A 13 -1.188 -3.344 2.925 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.635 -5.324 0.947 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.062 -2.959 1.823 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.079 -3.752 0.260 1.00 0.00 H new ATOM 169 N ILE A 14 1.294 -6.635 1.720 1.00 0.00 N ATOM 170 CA ILE A 14 2.353 -7.504 2.209 1.00 0.00 C ATOM 171 C ILE A 14 3.714 -6.855 1.958 1.00 0.00 C ATOM 172 O ILE A 14 4.627 -6.955 2.779 1.00 0.00 O ATOM 173 CB ILE A 14 2.289 -8.907 1.554 1.00 0.00 C ATOM 174 CG1 ILE A 14 3.434 -9.792 2.061 1.00 0.00 C ATOM 175 CG2 ILE A 14 2.320 -8.803 0.033 1.00 0.00 C ATOM 176 CD1 ILE A 14 3.382 -11.215 1.546 1.00 0.00 C ATOM 0 H ILE A 14 0.863 -6.947 0.850 1.00 0.00 H new ATOM 0 HA ILE A 14 2.212 -7.640 3.281 1.00 0.00 H new ATOM 0 HB ILE A 14 1.344 -9.370 1.839 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.384 -9.344 1.768 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.412 -9.809 3.151 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.274 -9.802 -0.401 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.466 -8.219 -0.309 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.243 -8.314 -0.280 1.00 0.00 H new ATOM 0 HD11 ILE A 14 4.224 -11.778 1.948 1.00 0.00 H new ATOM 0 HD12 ILE A 14 2.449 -11.682 1.861 1.00 0.00 H new ATOM 0 HD13 ILE A 14 3.436 -11.210 0.457 1.00 0.00 H new ATOM 188 N SER A 15 3.832 -6.166 0.826 1.00 0.00 N ATOM 189 CA SER A 15 5.068 -5.486 0.469 1.00 0.00 C ATOM 190 C SER A 15 5.232 -4.205 1.283 1.00 0.00 C ATOM 191 O SER A 15 6.247 -3.522 1.188 1.00 0.00 O ATOM 192 CB SER A 15 5.078 -5.167 -1.025 1.00 0.00 C ATOM 193 OG SER A 15 4.786 -6.322 -1.790 1.00 0.00 O ATOM 0 H SER A 15 3.083 -6.065 0.141 1.00 0.00 H new ATOM 0 HA SER A 15 5.905 -6.147 0.696 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.346 -4.389 -1.240 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.054 -4.774 -1.311 1.00 0.00 H new ATOM 0 HG SER A 15 3.916 -6.213 -2.227 1.00 0.00 H new ATOM 199 N GLY A 16 4.224 -3.892 2.094 1.00 0.00 N ATOM 200 CA GLY A 16 4.261 -2.701 2.928 1.00 0.00 C ATOM 201 C GLY A 16 5.460 -2.671 3.859 1.00 0.00 C ATOM 202 O GLY A 16 5.878 -1.607 4.313 1.00 0.00 O ATOM 0 H GLY A 16 3.374 -4.448 2.189 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.280 -1.817 2.290 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.347 -2.648 3.519 1.00 0.00 H new ATOM 206 N VAL A 17 6.011 -3.845 4.138 1.00 0.00 N ATOM 207 CA VAL A 17 7.165 -3.977 5.017 1.00 0.00 C ATOM 208 C VAL A 17 8.383 -3.223 4.475 1.00 0.00 C ATOM 209 O VAL A 17 9.288 -2.864 5.226 1.00 0.00 O ATOM 210 CB VAL A 17 7.517 -5.469 5.247 1.00 0.00 C ATOM 211 CG1 VAL A 17 7.965 -6.133 3.953 1.00 0.00 C ATOM 212 CG2 VAL A 17 8.576 -5.624 6.331 1.00 0.00 C ATOM 0 H VAL A 17 5.671 -4.730 3.762 1.00 0.00 H new ATOM 0 HA VAL A 17 6.893 -3.529 5.973 1.00 0.00 H new ATOM 0 HB VAL A 17 6.612 -5.973 5.588 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.205 -7.179 4.145 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.163 -6.074 3.217 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.848 -5.622 3.569 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.802 -6.681 6.470 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.481 -5.095 6.033 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.203 -5.207 7.266 1.00 0.00 H new ATOM 222 N ILE A 18 8.401 -2.983 3.173 1.00 0.00 N ATOM 223 CA ILE A 18 9.518 -2.273 2.548 1.00 0.00 C ATOM 224 C ILE A 18 9.408 -0.761 2.738 1.00 0.00 C ATOM 225 O ILE A 18 10.274 -0.009 2.296 1.00 0.00 O ATOM 226 CB ILE A 18 9.655 -2.585 1.038 1.00 0.00 C ATOM 227 CG1 ILE A 18 8.535 -1.919 0.233 1.00 0.00 C ATOM 228 CG2 ILE A 18 9.661 -4.091 0.810 1.00 0.00 C ATOM 229 CD1 ILE A 18 8.660 -2.110 -1.264 1.00 0.00 C ATOM 0 H ILE A 18 7.663 -3.265 2.528 1.00 0.00 H new ATOM 0 HA ILE A 18 10.412 -2.636 3.056 1.00 0.00 H new ATOM 0 HB ILE A 18 10.603 -2.176 0.689 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.576 -2.320 0.562 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.527 -0.852 0.454 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.758 -4.297 -0.256 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.501 -4.536 1.344 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.729 -4.519 1.179 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.831 -1.610 -1.765 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.602 -1.683 -1.608 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.637 -3.174 -1.498 1.00 0.00 H new ATOM 241 N GLY A 19 8.346 -0.318 3.398 1.00 0.00 N ATOM 242 CA GLY A 19 8.166 1.100 3.626 1.00 0.00 C ATOM 243 C GLY A 19 6.807 1.584 3.178 1.00 0.00 C ATOM 244 O GLY A 19 6.329 2.630 3.625 1.00 0.00 O ATOM 0 H GLY A 19 7.610 -0.913 3.778 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.294 1.314 4.687 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.940 1.653 3.093 1.00 0.00 H new ATOM 248 N CYS A 20 6.190 0.825 2.286 1.00 0.00 N ATOM 249 CA CYS A 20 4.876 1.177 1.765 1.00 0.00 C ATOM 250 C CYS A 20 3.844 1.217 2.883 1.00 0.00 C ATOM 251 O CYS A 20 3.625 0.235 3.587 1.00 0.00 O ATOM 252 CB CYS A 20 4.432 0.192 0.687 1.00 0.00 C ATOM 253 SG CYS A 20 5.617 -0.004 -0.684 1.00 0.00 S ATOM 0 H CYS A 20 6.577 -0.039 1.907 1.00 0.00 H new ATOM 0 HA CYS A 20 4.953 2.169 1.320 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.263 -0.781 1.148 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.476 0.522 0.281 1.00 0.00 H new ATOM 258 N SER A 21 3.218 2.363 3.035 1.00 0.00 N ATOM 259 CA SER A 21 2.212 2.562 4.059 1.00 0.00 C ATOM 260 C SER A 21 0.834 2.660 3.430 1.00 0.00 C ATOM 261 O SER A 21 0.668 3.290 2.385 1.00 0.00 O ATOM 262 CB SER A 21 2.517 3.835 4.839 1.00 0.00 C ATOM 263 OG SER A 21 3.884 3.880 5.218 1.00 0.00 O ATOM 0 H SER A 21 3.390 3.183 2.454 1.00 0.00 H new ATOM 0 HA SER A 21 2.227 1.710 4.739 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.275 4.706 4.230 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.887 3.882 5.727 1.00 0.00 H new ATOM 0 HG SER A 21 4.058 4.706 5.716 1.00 0.00 H new ATOM 269 N CYS A 22 -0.147 2.037 4.059 1.00 0.00 N ATOM 270 CA CYS A 22 -1.507 2.063 3.552 1.00 0.00 C ATOM 271 C CYS A 22 -2.105 3.460 3.696 1.00 0.00 C ATOM 272 O CYS A 22 -2.141 4.022 4.792 1.00 0.00 O ATOM 273 CB CYS A 22 -2.368 1.033 4.292 1.00 0.00 C ATOM 274 SG CYS A 22 -4.103 0.959 3.737 1.00 0.00 S ATOM 0 H CYS A 22 -0.027 1.507 4.922 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.488 1.805 2.493 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.918 0.048 4.170 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.350 1.262 5.358 1.00 0.00 H new ATOM 279 N THR A 23 -2.563 4.016 2.587 1.00 0.00 N ATOM 280 CA THR A 23 -3.156 5.341 2.573 1.00 0.00 C ATOM 281 C THR A 23 -4.226 5.409 1.491 1.00 0.00 C ATOM 282 O THR A 23 -3.942 5.185 0.318 1.00 0.00 O ATOM 283 CB THR A 23 -2.090 6.428 2.317 1.00 0.00 C ATOM 284 OG1 THR A 23 -1.036 6.312 3.283 1.00 0.00 O ATOM 285 CG2 THR A 23 -2.699 7.821 2.393 1.00 0.00 C ATOM 0 H THR A 23 -2.534 3.562 1.674 1.00 0.00 H new ATOM 0 HA THR A 23 -3.603 5.526 3.550 1.00 0.00 H new ATOM 0 HB THR A 23 -1.689 6.281 1.314 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.361 7.003 3.116 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.926 8.567 2.209 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.482 7.917 1.641 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.126 7.978 3.384 1.00 0.00 H new ATOM 293 N ASP A 24 -5.457 5.694 1.901 1.00 0.00 N ATOM 294 CA ASP A 24 -6.589 5.770 0.977 1.00 0.00 C ATOM 295 C ASP A 24 -6.647 4.512 0.111 1.00 0.00 C ATOM 296 O ASP A 24 -6.580 4.575 -1.110 1.00 0.00 O ATOM 297 CB ASP A 24 -6.526 7.032 0.109 1.00 0.00 C ATOM 298 CG ASP A 24 -7.885 7.408 -0.460 1.00 0.00 C ATOM 299 OD1 ASP A 24 -8.450 6.618 -1.247 1.00 0.00 O ATOM 300 OD2 ASP A 24 -8.402 8.479 -0.102 1.00 0.00 O ATOM 0 H ASP A 24 -5.700 5.878 2.874 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.503 5.831 1.567 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.141 7.861 0.704 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.823 6.873 -0.709 1.00 0.00 H new ATOM 305 N LYS A 25 -6.742 3.373 0.792 1.00 0.00 N ATOM 306 CA LYS A 25 -6.807 2.032 0.190 1.00 0.00 C ATOM 307 C LYS A 25 -5.647 1.731 -0.779 1.00 0.00 C ATOM 308 O LYS A 25 -5.692 0.749 -1.519 1.00 0.00 O ATOM 309 CB LYS A 25 -8.197 1.774 -0.457 1.00 0.00 C ATOM 310 CG LYS A 25 -8.296 1.945 -1.978 1.00 0.00 C ATOM 311 CD LYS A 25 -8.735 3.342 -2.391 1.00 0.00 C ATOM 312 CE LYS A 25 -10.062 3.738 -1.764 1.00 0.00 C ATOM 313 NZ LYS A 25 -10.387 5.166 -2.027 1.00 0.00 N ATOM 0 H LYS A 25 -6.777 3.351 1.811 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.682 1.323 1.009 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.503 0.758 -0.209 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.918 2.447 0.008 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.327 1.727 -2.427 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.002 1.216 -2.375 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.969 4.062 -2.101 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.821 3.388 -3.477 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.856 3.105 -2.160 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.023 3.565 -0.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.063 5.505 -1.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.518 5.735 -1.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.808 5.258 -2.974 1.00 0.00 H new ATOM 327 N VAL A 26 -4.593 2.539 -0.743 1.00 0.00 N ATOM 328 CA VAL A 26 -3.428 2.314 -1.605 1.00 0.00 C ATOM 329 C VAL A 26 -2.137 2.521 -0.814 1.00 0.00 C ATOM 330 O VAL A 26 -1.985 3.512 -0.113 1.00 0.00 O ATOM 331 CB VAL A 26 -3.423 3.258 -2.833 1.00 0.00 C ATOM 332 CG1 VAL A 26 -2.209 2.994 -3.715 1.00 0.00 C ATOM 333 CG2 VAL A 26 -4.704 3.114 -3.643 1.00 0.00 C ATOM 0 H VAL A 26 -4.517 3.352 -0.132 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.489 1.286 -1.963 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.367 4.281 -2.462 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.227 3.669 -4.571 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.298 3.162 -3.140 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.232 1.962 -4.066 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.671 3.789 -4.498 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.798 2.087 -3.995 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.561 3.363 -3.017 1.00 0.00 H new ATOM 343 N CYS A 27 -1.205 1.585 -0.908 1.00 0.00 N ATOM 344 CA CYS A 27 0.049 1.720 -0.179 1.00 0.00 C ATOM 345 C CYS A 27 1.050 2.606 -0.919 1.00 0.00 C ATOM 346 O CYS A 27 1.346 2.391 -2.100 1.00 0.00 O ATOM 347 CB CYS A 27 0.643 0.350 0.128 1.00 0.00 C ATOM 348 SG CYS A 27 -0.293 -0.557 1.399 1.00 0.00 S ATOM 0 H CYS A 27 -1.288 0.738 -1.471 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.173 2.216 0.766 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.671 -0.242 -0.787 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.674 0.472 0.461 1.00 0.00 H new ATOM 353 N TYR A 28 1.575 3.598 -0.208 1.00 0.00 N ATOM 354 CA TYR A 28 2.549 4.524 -0.769 1.00 0.00 C ATOM 355 C TYR A 28 3.911 4.312 -0.128 1.00 0.00 C ATOM 356 O TYR A 28 4.016 4.081 1.074 1.00 0.00 O ATOM 357 CB TYR A 28 2.141 5.984 -0.550 1.00 0.00 C ATOM 358 CG TYR A 28 0.928 6.450 -1.330 1.00 0.00 C ATOM 359 CD1 TYR A 28 -0.267 5.743 -1.308 1.00 0.00 C ATOM 360 CD2 TYR A 28 0.980 7.616 -2.082 1.00 0.00 C ATOM 361 CE1 TYR A 28 -1.369 6.179 -2.015 1.00 0.00 C ATOM 362 CE2 TYR A 28 -0.119 8.060 -2.792 1.00 0.00 C ATOM 363 CZ TYR A 28 -1.290 7.338 -2.756 1.00 0.00 C ATOM 364 OH TYR A 28 -2.386 7.774 -3.463 1.00 0.00 O ATOM 0 H TYR A 28 1.339 3.781 0.767 1.00 0.00 H new ATOM 0 HA TYR A 28 2.593 4.324 -1.839 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.946 6.133 0.512 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.986 6.622 -0.812 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.335 4.835 -0.727 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.897 8.187 -2.113 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.289 5.614 -1.988 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.059 8.969 -3.372 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.164 8.606 -3.931 1.00 0.00 H new ATOM 374 N LEU A 29 4.942 4.435 -0.928 1.00 0.00 N ATOM 375 CA LEU A 29 6.309 4.298 -0.464 1.00 0.00 C ATOM 376 C LEU A 29 6.797 5.662 -0.026 1.00 0.00 C ATOM 377 O LEU A 29 7.429 6.390 -0.798 1.00 0.00 O ATOM 378 CB LEU A 29 7.215 3.733 -1.564 1.00 0.00 C ATOM 379 CG LEU A 29 8.658 3.442 -1.142 1.00 0.00 C ATOM 380 CD1 LEU A 29 8.695 2.375 -0.058 1.00 0.00 C ATOM 381 CD2 LEU A 29 9.485 3.013 -2.343 1.00 0.00 C ATOM 0 H LEU A 29 4.860 4.634 -1.925 1.00 0.00 H new ATOM 0 HA LEU A 29 6.342 3.598 0.371 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.771 2.811 -1.939 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.233 4.439 -2.395 1.00 0.00 H new ATOM 0 HG LEU A 29 9.089 4.357 -0.735 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.729 2.183 0.228 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.136 2.720 0.812 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.246 1.456 -0.436 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.508 2.810 -2.026 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.054 2.111 -2.778 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.487 3.810 -3.087 1.00 0.00 H new ATOM 393 N ASN A 30 6.434 6.014 1.203 1.00 0.00 N ATOM 394 CA ASN A 30 6.779 7.307 1.797 1.00 0.00 C ATOM 395 C ASN A 30 6.346 8.460 0.895 1.00 0.00 C ATOM 396 O ASN A 30 6.891 9.559 0.964 1.00 0.00 O ATOM 397 CB ASN A 30 8.285 7.401 2.068 1.00 0.00 C ATOM 398 CG ASN A 30 8.773 6.465 3.167 1.00 0.00 C ATOM 399 OD1 ASN A 30 7.871 5.692 3.761 1.00 0.00 O flip ATOM 400 ND2 ASN A 30 9.961 6.435 3.483 1.00 0.00 N flip ATOM 0 H ASN A 30 5.890 5.410 1.820 1.00 0.00 H new ATOM 0 HA ASN A 30 6.244 7.384 2.744 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.825 7.178 1.148 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.532 8.427 2.341 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.630 7.041 3.008 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.277 5.804 4.220 1.00 0.00 H new