USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=3 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 Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 31.556 23.759 15.806 1.00 0.00 N ATOM 34 CA CYS A 3 30.175 23.318 15.990 1.00 0.00 C ATOM 35 C CYS A 3 29.138 24.451 15.814 1.00 0.00 C ATOM 36 O CYS A 3 29.422 25.635 16.041 1.00 0.00 O ATOM 37 CB CYS A 3 30.066 22.634 17.355 1.00 0.00 C ATOM 38 SG CYS A 3 30.355 23.716 18.772 1.00 0.00 S ATOM 0 HA CYS A 3 29.929 22.607 15.201 1.00 0.00 H new ATOM 0 HB2 CYS A 3 29.072 22.196 17.447 1.00 0.00 H new ATOM 0 HB3 CYS A 3 30.781 21.812 17.392 1.00 0.00 H new ATOM 43 N ASN A 4 27.927 24.066 15.396 1.00 0.00 N ATOM 44 CA ASN A 4 26.804 24.951 15.064 1.00 0.00 C ATOM 45 C ASN A 4 25.969 25.271 16.327 1.00 0.00 C ATOM 46 O ASN A 4 25.008 24.579 16.670 1.00 0.00 O ATOM 47 CB ASN A 4 25.992 24.283 13.934 1.00 0.00 C ATOM 48 CG ASN A 4 26.823 23.877 12.724 1.00 0.00 C ATOM 49 OD1 ASN A 4 27.044 22.705 12.458 1.00 0.00 O ATOM 50 ND2 ASN A 4 27.347 24.801 11.957 1.00 0.00 N ATOM 0 H ASN A 4 27.692 23.081 15.274 1.00 0.00 H new ATOM 0 HA ASN A 4 27.155 25.918 14.702 1.00 0.00 H new ATOM 0 HB2 ASN A 4 25.495 23.399 14.333 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.210 24.969 13.610 1.00 0.00 H new ATOM 0 HD21 ASN A 4 27.924 24.535 11.159 1.00 0.00 H new ATOM 0 HD22 ASN A 4 27.178 25.787 12.158 1.00 0.00 H new ATOM 57 N LEU A 5 26.368 26.309 17.069 1.00 0.00 N ATOM 58 CA LEU A 5 25.853 26.616 18.409 1.00 0.00 C ATOM 59 C LEU A 5 24.380 27.065 18.430 1.00 0.00 C ATOM 60 O LEU A 5 23.628 26.605 19.285 1.00 0.00 O ATOM 61 CB LEU A 5 26.795 27.644 19.063 1.00 0.00 C ATOM 62 CG LEU A 5 26.473 27.989 20.531 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.561 26.768 21.452 1.00 0.00 C ATOM 64 CD2 LEU A 5 27.476 29.033 21.026 1.00 0.00 C ATOM 0 H LEU A 5 27.073 26.974 16.749 1.00 0.00 H new ATOM 0 HA LEU A 5 25.846 25.695 18.992 1.00 0.00 H new ATOM 0 HB2 LEU A 5 27.815 27.263 19.011 1.00 0.00 H new ATOM 0 HB3 LEU A 5 26.768 28.562 18.476 1.00 0.00 H new ATOM 0 HG LEU A 5 25.450 28.365 20.561 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.325 27.065 22.474 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.850 26.011 21.121 1.00 0.00 H new ATOM 0 HD13 LEU A 5 27.570 26.358 21.417 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.257 29.284 22.064 1.00 0.00 H new ATOM 0 HD22 LEU A 5 28.486 28.629 20.956 1.00 0.00 H new ATOM 0 HD23 LEU A 5 27.400 29.930 20.412 1.00 0.00 H new ATOM 76 N ARG A 6 23.940 27.902 17.482 1.00 0.00 N ATOM 77 CA ARG A 6 22.545 28.384 17.349 1.00 0.00 C ATOM 78 C ARG A 6 21.547 27.231 17.144 1.00 0.00 C ATOM 79 O ARG A 6 20.486 27.234 17.774 1.00 0.00 O ATOM 80 CB ARG A 6 22.548 29.420 16.203 1.00 0.00 C ATOM 81 CG ARG A 6 21.198 30.045 15.816 1.00 0.00 C ATOM 82 CD ARG A 6 21.382 31.074 14.682 1.00 0.00 C ATOM 83 NE ARG A 6 21.736 30.444 13.393 1.00 0.00 N ATOM 84 CZ ARG A 6 22.104 31.040 12.268 1.00 0.00 C ATOM 85 NH1 ARG A 6 22.266 32.325 12.136 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 22.314 30.296 11.222 1.00 0.00 N ATOM 0 H ARG A 6 24.557 28.278 16.762 1.00 0.00 H new ATOM 0 HA ARG A 6 22.200 28.857 18.268 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.227 30.227 16.479 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.965 28.942 15.317 1.00 0.00 H new ATOM 0 HG2 ARG A 6 20.507 29.264 15.497 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.753 30.529 16.685 1.00 0.00 H new ATOM 0 HD2 ARG A 6 20.461 31.645 14.562 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.162 31.782 14.962 1.00 0.00 H new ATOM 0 HE ARG A 6 21.692 29.425 13.366 1.00 0.00 H new ATOM 0 HH11 ARG A 6 22.107 32.943 12.932 1.00 0.00 H new ATOM 0 HH12 ARG A 6 22.551 32.713 11.237 1.00 0.00 H new ATOM 0 HH21 ARG A 6 22.194 29.285 11.283 1.00 0.00 H new ATOM 0 HH22 ARG A 6 22.598 30.724 10.341 1.00 0.00 H new ATOM 100 N ARG A 7 21.926 26.211 16.360 1.00 0.00 N ATOM 101 CA ARG A 7 21.207 24.933 16.160 1.00 0.00 C ATOM 102 C ARG A 7 21.190 24.043 17.413 1.00 0.00 C ATOM 103 O ARG A 7 20.196 23.362 17.672 1.00 0.00 O ATOM 104 CB ARG A 7 21.883 24.217 14.972 1.00 0.00 C ATOM 105 CG ARG A 7 21.323 22.824 14.644 1.00 0.00 C ATOM 106 CD ARG A 7 22.142 22.122 13.554 1.00 0.00 C ATOM 107 NE ARG A 7 21.944 22.733 12.227 1.00 0.00 N ATOM 108 CZ ARG A 7 22.803 22.781 11.226 1.00 0.00 C ATOM 109 NH1 ARG A 7 24.027 22.332 11.300 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 22.403 23.305 10.111 1.00 0.00 N ATOM 0 H ARG A 7 22.788 26.252 15.817 1.00 0.00 H new ATOM 0 HA ARG A 7 20.157 25.139 15.952 1.00 0.00 H new ATOM 0 HB2 ARG A 7 21.788 24.847 14.087 1.00 0.00 H new ATOM 0 HB3 ARG A 7 22.948 24.122 15.184 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.319 22.212 15.546 1.00 0.00 H new ATOM 0 HG3 ARG A 7 20.287 22.917 14.317 1.00 0.00 H new ATOM 0 HD2 ARG A 7 23.199 22.160 13.815 1.00 0.00 H new ATOM 0 HD3 ARG A 7 21.862 21.069 13.513 1.00 0.00 H new ATOM 0 HE ARG A 7 21.037 23.170 12.063 1.00 0.00 H new ATOM 0 HH11 ARG A 7 24.366 21.916 12.167 1.00 0.00 H new ATOM 0 HH12 ARG A 7 24.644 22.398 10.491 1.00 0.00 H new ATOM 0 HH21 ARG A 7 21.452 23.664 10.028 1.00 0.00 H new ATOM 0 HH22 ARG A 7 23.039 23.359 9.316 1.00 0.00 H new ATOM 124 N CYS A 8 22.276 24.041 18.184 1.00 0.00 N ATOM 125 CA CYS A 8 22.408 23.271 19.427 1.00 0.00 C ATOM 126 C CYS A 8 21.604 23.886 20.587 1.00 0.00 C ATOM 127 O CYS A 8 20.912 23.170 21.312 1.00 0.00 O ATOM 128 CB CYS A 8 23.898 23.148 19.768 1.00 0.00 C ATOM 129 SG CYS A 8 24.266 22.458 21.404 1.00 0.00 S ATOM 0 H CYS A 8 23.109 24.586 17.960 1.00 0.00 H new ATOM 0 HA CYS A 8 21.985 22.278 19.275 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.376 22.524 19.013 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.352 24.136 19.699 1.00 0.00 H new ATOM 134 N GLU A 9 21.616 25.214 20.720 1.00 0.00 N ATOM 135 CA GLU A 9 20.826 25.956 21.709 1.00 0.00 C ATOM 136 C GLU A 9 19.340 25.573 21.656 1.00 0.00 C ATOM 137 O GLU A 9 18.772 25.197 22.683 1.00 0.00 O ATOM 138 CB GLU A 9 21.024 27.466 21.473 1.00 0.00 C ATOM 139 CG GLU A 9 22.312 28.006 22.113 1.00 0.00 C ATOM 140 CD GLU A 9 22.163 28.306 23.609 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.852 29.220 24.123 1.00 0.00 O ATOM 142 OE2 GLU A 9 21.373 27.651 24.326 1.00 0.00 O1- ATOM 0 H GLU A 9 22.188 25.819 20.130 1.00 0.00 H new ATOM 0 HA GLU A 9 21.175 25.695 22.708 1.00 0.00 H new ATOM 0 HB2 GLU A 9 21.047 27.661 20.401 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.169 28.007 21.877 1.00 0.00 H new ATOM 0 HG2 GLU A 9 23.112 27.279 21.973 1.00 0.00 H new ATOM 0 HG3 GLU A 9 22.614 28.916 21.595 1.00 0.00 H new ATOM 149 N LEU A 10 18.732 25.549 20.464 1.00 0.00 N ATOM 150 CA LEU A 10 17.332 25.135 20.295 1.00 0.00 C ATOM 151 C LEU A 10 17.105 23.611 20.410 1.00 0.00 C ATOM 152 O LEU A 10 15.986 23.175 20.684 1.00 0.00 O ATOM 153 CB LEU A 10 16.729 25.787 19.036 1.00 0.00 C ATOM 154 CG LEU A 10 17.387 25.469 17.683 1.00 0.00 C ATOM 155 CD1 LEU A 10 16.905 24.145 17.098 1.00 0.00 C ATOM 156 CD2 LEU A 10 17.061 26.569 16.675 1.00 0.00 C ATOM 0 H LEU A 10 19.193 25.814 19.593 1.00 0.00 H new ATOM 0 HA LEU A 10 16.770 25.517 21.147 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.681 25.495 18.976 1.00 0.00 H new ATOM 0 HB3 LEU A 10 16.751 26.868 19.174 1.00 0.00 H new ATOM 0 HG LEU A 10 18.459 25.403 17.866 1.00 0.00 H new ATOM 0 HD11 LEU A 10 17.400 23.968 16.143 1.00 0.00 H new ATOM 0 HD12 LEU A 10 17.144 23.335 17.787 1.00 0.00 H new ATOM 0 HD13 LEU A 10 15.826 24.186 16.946 1.00 0.00 H new ATOM 0 HD21 LEU A 10 17.530 26.337 15.719 1.00 0.00 H new ATOM 0 HD22 LEU A 10 15.981 26.633 16.543 1.00 0.00 H new ATOM 0 HD23 LEU A 10 17.439 27.523 17.043 1.00 0.00 H new ATOM 168 N SER A 11 18.144 22.776 20.285 1.00 0.00 N ATOM 169 CA SER A 11 18.052 21.337 20.601 1.00 0.00 C ATOM 170 C SER A 11 17.912 21.112 22.115 1.00 0.00 C ATOM 171 O SER A 11 17.070 20.320 22.544 1.00 0.00 O ATOM 172 CB SER A 11 19.258 20.569 20.035 1.00 0.00 C ATOM 173 OG SER A 11 19.220 19.199 20.409 1.00 0.00 O ATOM 0 H SER A 11 19.067 23.071 19.965 1.00 0.00 H new ATOM 0 HA SER A 11 17.154 20.946 20.122 1.00 0.00 H new ATOM 0 HB2 SER A 11 19.267 20.651 18.948 1.00 0.00 H new ATOM 0 HB3 SER A 11 20.182 21.021 20.396 1.00 0.00 H new ATOM 0 HG SER A 11 19.998 18.736 20.034 1.00 0.00 H new ATOM 179 N CYS A 12 18.667 21.843 22.942 1.00 0.00 N ATOM 180 CA CYS A 12 18.551 21.765 24.404 1.00 0.00 C ATOM 181 C CYS A 12 17.322 22.513 24.946 1.00 0.00 C ATOM 182 O CYS A 12 16.628 22.002 25.830 1.00 0.00 O ATOM 183 CB CYS A 12 19.839 22.286 25.043 1.00 0.00 C ATOM 184 SG CYS A 12 21.289 21.280 24.651 1.00 0.00 S ATOM 0 H CYS A 12 19.374 22.504 22.619 1.00 0.00 H new ATOM 0 HA CYS A 12 18.406 20.718 24.672 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.014 23.309 24.709 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.711 22.321 26.125 1.00 0.00 H new ATOM 189 N ARG A 13 16.985 23.691 24.401 1.00 0.00 N ATOM 190 CA ARG A 13 15.837 24.486 24.841 1.00 0.00 C ATOM 191 C ARG A 13 14.496 23.833 24.509 1.00 0.00 C ATOM 192 O ARG A 13 13.527 24.062 25.230 1.00 0.00 O ATOM 193 CB ARG A 13 16.001 25.900 24.284 1.00 0.00 C ATOM 194 CG ARG A 13 17.087 26.646 25.054 1.00 0.00 C ATOM 195 CD ARG A 13 17.291 28.042 24.471 1.00 0.00 C ATOM 196 NE ARG A 13 18.639 28.504 24.807 1.00 0.00 N ATOM 197 CZ ARG A 13 18.992 29.520 25.570 1.00 0.00 C ATOM 198 NH1 ARG A 13 18.168 30.326 26.167 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 20.245 29.749 25.781 1.00 0.00 N ATOM 0 H ARG A 13 17.508 24.119 23.637 1.00 0.00 H new ATOM 0 HA ARG A 13 15.820 24.542 25.929 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.261 25.854 23.226 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.057 26.440 24.357 1.00 0.00 H new ATOM 0 HG2 ARG A 13 16.809 26.721 26.105 1.00 0.00 H new ATOM 0 HG3 ARG A 13 18.022 26.087 25.010 1.00 0.00 H new ATOM 0 HD2 ARG A 13 17.158 28.022 23.389 1.00 0.00 H new ATOM 0 HD3 ARG A 13 16.546 28.730 24.871 1.00 0.00 H new ATOM 0 HE ARG A 13 19.405 27.970 24.397 1.00 0.00 H new ATOM 0 HH11 ARG A 13 17.162 30.196 26.062 1.00 0.00 H new ATOM 0 HH12 ARG A 13 18.527 31.089 26.741 1.00 0.00 H new ATOM 0 HH21 ARG A 13 20.952 29.147 25.359 1.00 0.00 H new ATOM 0 HH22 ARG A 13 20.528 30.532 26.370 1.00 0.00 H new ATOM 213 N SER A 14 14.456 22.904 23.551 1.00 0.00 N ATOM 214 CA SER A 14 13.292 22.030 23.335 1.00 0.00 C ATOM 215 C SER A 14 13.022 21.103 24.543 1.00 0.00 C ATOM 216 O SER A 14 11.883 20.687 24.755 1.00 0.00 O ATOM 217 CB SER A 14 13.491 21.223 22.048 1.00 0.00 C ATOM 218 OG SER A 14 12.352 20.432 21.766 1.00 0.00 O ATOM 0 H SER A 14 15.225 22.734 22.903 1.00 0.00 H new ATOM 0 HA SER A 14 12.409 22.660 23.231 1.00 0.00 H new ATOM 0 HB2 SER A 14 13.683 21.900 21.216 1.00 0.00 H new ATOM 0 HB3 SER A 14 14.368 20.583 22.147 1.00 0.00 H new ATOM 0 HG SER A 14 12.501 19.927 20.940 1.00 0.00 H new ATOM 224 N LEU A 15 14.039 20.816 25.371 1.00 0.00 N ATOM 225 CA LEU A 15 13.924 20.138 26.677 1.00 0.00 C ATOM 226 C LEU A 15 13.766 21.130 27.856 1.00 0.00 C ATOM 227 O LEU A 15 13.236 20.767 28.912 1.00 0.00 O ATOM 228 CB LEU A 15 15.169 19.251 26.909 1.00 0.00 C ATOM 229 CG LEU A 15 15.593 18.332 25.747 1.00 0.00 C ATOM 230 CD1 LEU A 15 16.852 17.557 26.141 1.00 0.00 C ATOM 231 CD2 LEU A 15 14.505 17.327 25.378 1.00 0.00 C ATOM 0 H LEU A 15 15.003 21.058 25.142 1.00 0.00 H new ATOM 0 HA LEU A 15 13.020 19.529 26.646 1.00 0.00 H new ATOM 0 HB2 LEU A 15 16.009 19.902 27.152 1.00 0.00 H new ATOM 0 HB3 LEU A 15 14.984 18.629 27.785 1.00 0.00 H new ATOM 0 HG LEU A 15 15.778 18.970 24.883 1.00 0.00 H new ATOM 0 HD11 LEU A 15 17.151 16.907 25.319 1.00 0.00 H new ATOM 0 HD12 LEU A 15 17.657 18.258 26.361 1.00 0.00 H new ATOM 0 HD13 LEU A 15 16.646 16.953 27.024 1.00 0.00 H new ATOM 0 HD21 LEU A 15 14.851 16.702 24.555 1.00 0.00 H new ATOM 0 HD22 LEU A 15 14.282 16.699 26.241 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.604 17.861 25.075 1.00 0.00 H new ATOM 243 N GLY A 16 14.217 22.379 27.682 1.00 0.00 N ATOM 244 CA GLY A 16 14.097 23.485 28.646 1.00 0.00 C ATOM 245 C GLY A 16 15.406 23.940 29.312 1.00 0.00 C ATOM 246 O GLY A 16 15.349 24.783 30.209 1.00 0.00 O ATOM 0 H GLY A 16 14.697 22.661 26.827 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.655 24.341 28.135 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.399 23.186 29.428 1.00 0.00 H new ATOM 250 N LEU A 17 16.567 23.434 28.877 1.00 0.00 N ATOM 251 CA LEU A 17 17.902 23.822 29.354 1.00 0.00 C ATOM 252 C LEU A 17 18.758 24.392 28.212 1.00 0.00 C ATOM 253 O LEU A 17 18.417 24.240 27.043 1.00 0.00 O ATOM 254 CB LEU A 17 18.577 22.660 30.115 1.00 0.00 C ATOM 255 CG LEU A 17 18.544 21.249 29.492 1.00 0.00 C ATOM 256 CD1 LEU A 17 19.652 20.414 30.135 1.00 0.00 C ATOM 257 CD2 LEU A 17 17.248 20.472 29.758 1.00 0.00 C ATOM 0 H LEU A 17 16.604 22.715 28.155 1.00 0.00 H new ATOM 0 HA LEU A 17 17.794 24.632 30.075 1.00 0.00 H new ATOM 0 HB2 LEU A 17 19.622 22.929 30.270 1.00 0.00 H new ATOM 0 HB3 LEU A 17 18.115 22.597 31.100 1.00 0.00 H new ATOM 0 HG LEU A 17 18.650 21.398 28.417 1.00 0.00 H new ATOM 0 HD11 LEU A 17 19.646 19.411 29.708 1.00 0.00 H new ATOM 0 HD12 LEU A 17 20.617 20.883 29.946 1.00 0.00 H new ATOM 0 HD13 LEU A 17 19.483 20.352 31.210 1.00 0.00 H new ATOM 0 HD21 LEU A 17 17.308 19.492 29.286 1.00 0.00 H new ATOM 0 HD22 LEU A 17 17.111 20.349 30.832 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.403 21.022 29.345 1.00 0.00 H new ATOM 269 N LEU A 18 19.844 25.090 28.539 1.00 0.00 N ATOM 270 CA LEU A 18 20.684 25.788 27.568 1.00 0.00 C ATOM 271 C LEU A 18 21.639 24.825 26.844 1.00 0.00 C ATOM 272 O LEU A 18 22.001 23.786 27.395 1.00 0.00 O ATOM 273 CB LEU A 18 21.432 26.925 28.282 1.00 0.00 C ATOM 274 CG LEU A 18 20.535 28.021 28.899 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.986 27.679 30.291 1.00 0.00 C ATOM 276 CD2 LEU A 18 21.364 29.293 29.056 1.00 0.00 C ATOM 0 H LEU A 18 20.170 25.188 29.501 1.00 0.00 H new ATOM 0 HA LEU A 18 20.054 26.219 26.790 1.00 0.00 H new ATOM 0 HB2 LEU A 18 22.046 26.493 29.073 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.112 27.393 27.570 1.00 0.00 H new ATOM 0 HG LEU A 18 19.687 28.131 28.223 1.00 0.00 H new ATOM 0 HD11 LEU A 18 19.367 28.501 30.650 1.00 0.00 H new ATOM 0 HD12 LEU A 18 19.385 26.772 30.232 1.00 0.00 H new ATOM 0 HD13 LEU A 18 20.815 27.521 30.980 1.00 0.00 H new ATOM 0 HD21 LEU A 18 20.746 30.079 29.491 1.00 0.00 H new ATOM 0 HD22 LEU A 18 22.213 29.095 29.710 1.00 0.00 H new ATOM 0 HD23 LEU A 18 21.726 29.615 28.079 1.00 0.00 H new ATOM 288 N GLY A 19 22.090 25.175 25.636 1.00 0.00 N ATOM 289 CA GLY A 19 22.979 24.338 24.816 1.00 0.00 C ATOM 290 C GLY A 19 24.420 24.841 24.724 1.00 0.00 C ATOM 291 O GLY A 19 24.674 26.048 24.704 1.00 0.00 O ATOM 0 H GLY A 19 21.846 26.060 25.191 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.986 23.328 25.226 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.567 24.270 23.809 1.00 0.00 H new ATOM 295 N LYS A 20 25.365 23.904 24.618 1.00 0.00 N ATOM 296 CA LYS A 20 26.813 24.073 24.411 1.00 0.00 C ATOM 297 C LYS A 20 27.326 22.951 23.500 1.00 0.00 C ATOM 298 O LYS A 20 26.737 21.875 23.428 1.00 0.00 O ATOM 299 CB LYS A 20 27.565 24.052 25.760 1.00 0.00 C ATOM 300 CG LYS A 20 27.296 25.249 26.687 1.00 0.00 C ATOM 301 CD LYS A 20 27.792 26.563 26.078 1.00 0.00 C ATOM 302 CE LYS A 20 27.629 27.733 27.052 1.00 0.00 C ATOM 303 NZ LYS A 20 27.952 29.021 26.394 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.118 22.916 24.680 1.00 0.00 H new ATOM 0 HA LYS A 20 26.995 25.039 23.939 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.299 23.137 26.290 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.635 24.004 25.559 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.227 25.321 26.886 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.788 25.084 27.646 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.841 26.463 25.801 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.239 26.772 25.162 1.00 0.00 H new ATOM 0 HE2 LYS A 20 26.606 27.759 27.427 1.00 0.00 H new ATOM 0 HE3 LYS A 20 28.281 27.587 27.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 27.834 29.798 27.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 28.936 29.002 26.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 27.313 29.168 25.587 1.00 0.00 H new ATOM 317 N CYS A 21 28.408 23.175 22.765 1.00 0.00 N ATOM 318 CA CYS A 21 28.923 22.193 21.824 1.00 0.00 C ATOM 319 C CYS A 21 30.444 22.271 21.689 1.00 0.00 C ATOM 320 O CYS A 21 31.047 23.316 21.933 1.00 0.00 O ATOM 321 CB CYS A 21 28.218 22.409 20.479 1.00 0.00 C ATOM 322 SG CYS A 21 28.510 23.966 19.595 1.00 0.00 S ATOM 0 H CYS A 21 28.950 24.038 22.805 1.00 0.00 H new ATOM 0 HA CYS A 21 28.713 21.189 22.192 1.00 0.00 H new ATOM 0 HB2 CYS A 21 28.506 21.592 19.818 1.00 0.00 H new ATOM 0 HB3 CYS A 21 27.145 22.319 20.648 1.00 0.00 H new ATOM 327 N ILE A 22 31.069 21.159 21.289 1.00 0.00 N ATOM 328 CA ILE A 22 32.487 21.162 20.883 1.00 0.00 C ATOM 329 C ILE A 22 32.812 20.209 19.716 1.00 0.00 C ATOM 330 O ILE A 22 33.430 20.631 18.734 1.00 0.00 O ATOM 331 CB ILE A 22 33.399 20.954 22.118 1.00 0.00 C ATOM 332 CG1 ILE A 22 34.833 21.402 21.773 1.00 0.00 C ATOM 333 CG2 ILE A 22 33.373 19.510 22.642 1.00 0.00 C ATOM 334 CD1 ILE A 22 35.863 21.121 22.869 1.00 0.00 C ATOM 0 H ILE A 22 30.620 20.245 21.236 1.00 0.00 H new ATOM 0 HA ILE A 22 32.699 22.149 20.471 1.00 0.00 H new ATOM 0 HB ILE A 22 33.011 21.569 22.930 1.00 0.00 H new ATOM 0 HG12 ILE A 22 35.147 20.900 20.858 1.00 0.00 H new ATOM 0 HG13 ILE A 22 34.826 22.472 21.563 1.00 0.00 H new ATOM 0 HG21 ILE A 22 34.030 19.425 23.507 1.00 0.00 H new ATOM 0 HG22 ILE A 22 32.356 19.246 22.932 1.00 0.00 H new ATOM 0 HG23 ILE A 22 33.714 18.833 21.859 1.00 0.00 H new ATOM 0 HD11 ILE A 22 36.844 21.467 22.544 1.00 0.00 H new ATOM 0 HD12 ILE A 22 35.577 21.646 23.781 1.00 0.00 H new ATOM 0 HD13 ILE A 22 35.903 20.049 23.065 1.00 0.00 H new ATOM 346 N GLY A 23 32.373 18.948 19.772 1.00 0.00 N ATOM 347 CA GLY A 23 32.790 17.875 18.856 1.00 0.00 C ATOM 348 C GLY A 23 31.911 17.700 17.616 1.00 0.00 C ATOM 349 O GLY A 23 31.505 16.576 17.321 1.00 0.00 O ATOM 0 H GLY A 23 31.701 18.634 20.472 1.00 0.00 H new ATOM 0 HA2 GLY A 23 33.812 18.072 18.533 1.00 0.00 H new ATOM 0 HA3 GLY A 23 32.805 16.934 19.407 1.00 0.00 H new ATOM 353 N GLU A 24 31.538 18.796 16.941 1.00 0.00 N ATOM 354 CA GLU A 24 30.544 18.818 15.837 1.00 0.00 C ATOM 355 C GLU A 24 29.193 18.167 16.225 1.00 0.00 C ATOM 356 O GLU A 24 28.523 17.531 15.403 1.00 0.00 O ATOM 357 CB GLU A 24 31.127 18.245 14.524 1.00 0.00 C ATOM 358 CG GLU A 24 32.426 18.922 14.070 1.00 0.00 C ATOM 359 CD GLU A 24 32.874 18.449 12.679 1.00 0.00 C ATOM 360 OE1 GLU A 24 34.015 17.936 12.553 1.00 0.00 O ATOM 361 OE2 GLU A 24 32.144 18.669 11.678 1.00 0.00 O1- ATOM 0 H GLU A 24 31.923 19.718 17.145 1.00 0.00 H new ATOM 0 HA GLU A 24 30.318 19.867 15.649 1.00 0.00 H new ATOM 0 HB2 GLU A 24 31.312 17.179 14.656 1.00 0.00 H new ATOM 0 HB3 GLU A 24 30.382 18.344 13.734 1.00 0.00 H new ATOM 0 HG2 GLU A 24 32.284 20.003 14.056 1.00 0.00 H new ATOM 0 HG3 GLU A 24 33.214 18.713 14.794 1.00 0.00 H new ATOM 368 N ALA A 25 28.836 18.267 17.509 1.00 0.00 N ATOM 369 CA ALA A 25 27.695 17.637 18.170 1.00 0.00 C ATOM 370 C ALA A 25 27.313 18.439 19.430 1.00 0.00 C ATOM 371 O ALA A 25 28.148 19.171 19.973 1.00 0.00 O ATOM 372 CB ALA A 25 28.074 16.187 18.504 1.00 0.00 C ATOM 0 H ALA A 25 29.380 18.834 18.160 1.00 0.00 H new ATOM 0 HA ALA A 25 26.822 17.629 17.518 1.00 0.00 H new ATOM 0 HB1 ALA A 25 27.236 15.697 18.999 1.00 0.00 H new ATOM 0 HB2 ALA A 25 28.316 15.653 17.585 1.00 0.00 H new ATOM 0 HB3 ALA A 25 28.940 16.181 19.166 1.00 0.00 H new ATOM 378 N CYS A 26 26.093 18.265 19.938 1.00 0.00 N ATOM 379 CA CYS A 26 25.501 19.133 20.964 1.00 0.00 C ATOM 380 C CYS A 26 25.351 18.478 22.350 1.00 0.00 C ATOM 381 O CYS A 26 24.957 17.309 22.451 1.00 0.00 O ATOM 382 CB CYS A 26 24.139 19.590 20.428 1.00 0.00 C ATOM 383 SG CYS A 26 23.207 20.721 21.486 1.00 0.00 S ATOM 0 H CYS A 26 25.477 17.507 19.646 1.00 0.00 H new ATOM 0 HA CYS A 26 26.179 19.969 21.137 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.294 20.072 19.463 1.00 0.00 H new ATOM 0 HB3 CYS A 26 23.527 18.706 20.248 1.00 0.00 H new ATOM 388 N LYS A 27 25.613 19.238 23.422 1.00 0.00 N ATOM 389 CA LYS A 27 25.302 18.893 24.829 1.00 0.00 C ATOM 390 C LYS A 27 24.622 20.053 25.586 1.00 0.00 C ATOM 391 O LYS A 27 24.558 21.178 25.096 1.00 0.00 O ATOM 392 CB LYS A 27 26.557 18.371 25.537 1.00 0.00 C ATOM 393 CG LYS A 27 26.877 16.956 25.034 1.00 0.00 C ATOM 394 CD LYS A 27 27.840 16.244 25.976 1.00 0.00 C ATOM 395 CE LYS A 27 28.073 14.825 25.450 1.00 0.00 C ATOM 396 NZ LYS A 27 29.031 14.071 26.286 1.00 0.00 N1+ ATOM 0 H LYS A 27 26.066 20.148 23.337 1.00 0.00 H new ATOM 0 HA LYS A 27 24.567 18.088 24.825 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.399 19.036 25.345 1.00 0.00 H new ATOM 0 HB3 LYS A 27 26.400 18.358 26.616 1.00 0.00 H new ATOM 0 HG2 LYS A 27 25.955 16.380 24.948 1.00 0.00 H new ATOM 0 HG3 LYS A 27 27.313 17.011 24.037 1.00 0.00 H new ATOM 0 HD2 LYS A 27 28.784 16.786 26.034 1.00 0.00 H new ATOM 0 HD3 LYS A 27 27.429 16.211 26.985 1.00 0.00 H new ATOM 0 HE2 LYS A 27 27.123 14.291 25.417 1.00 0.00 H new ATOM 0 HE3 LYS A 27 28.447 14.875 24.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 29.158 13.117 25.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 29.946 14.566 26.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 28.664 14.000 27.256 1.00 0.00 H new ATOM 410 N CYS A 28 24.072 19.786 26.778 1.00 0.00 N ATOM 411 CA CYS A 28 23.205 20.736 27.496 1.00 0.00 C ATOM 412 C CYS A 28 23.676 21.069 28.927 1.00 0.00 C ATOM 413 O CYS A 28 24.370 20.275 29.577 1.00 0.00 O ATOM 414 CB CYS A 28 21.760 20.225 27.481 1.00 0.00 C ATOM 415 SG CYS A 28 21.111 19.667 25.880 1.00 0.00 S ATOM 0 H CYS A 28 24.214 18.906 27.274 1.00 0.00 H new ATOM 0 HA CYS A 28 23.266 21.684 26.961 1.00 0.00 H new ATOM 0 HB2 CYS A 28 21.684 19.397 28.186 1.00 0.00 H new ATOM 0 HB3 CYS A 28 21.114 21.020 27.852 1.00 0.00 H new ATOM 420 N VAL A 29 23.305 22.263 29.415 1.00 0.00 N ATOM 421 CA VAL A 29 23.800 22.868 30.669 1.00 0.00 C ATOM 422 C VAL A 29 22.736 23.712 31.416 1.00 0.00 C ATOM 423 O VAL A 29 21.926 24.388 30.779 1.00 0.00 O ATOM 424 CB VAL A 29 25.058 23.726 30.414 1.00 0.00 C ATOM 425 CG1 VAL A 29 26.255 22.898 29.934 1.00 0.00 C ATOM 426 CG2 VAL A 29 24.820 24.860 29.410 1.00 0.00 C ATOM 0 H VAL A 29 22.629 22.857 28.934 1.00 0.00 H new ATOM 0 HA VAL A 29 24.051 22.028 31.316 1.00 0.00 H new ATOM 0 HB VAL A 29 25.287 24.158 31.388 1.00 0.00 H new ATOM 0 HG11 VAL A 29 27.110 23.555 29.771 1.00 0.00 H new ATOM 0 HG12 VAL A 29 26.508 22.153 30.688 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.000 22.397 29.000 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.742 25.425 29.275 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.508 24.440 28.454 1.00 0.00 H new ATOM 0 HG23 VAL A 29 24.040 25.522 29.787 1.00 0.00 H new ATOM 436 N PRO A 30 22.729 23.718 32.767 1.00 0.00 N ATOM 437 CA PRO A 30 21.755 24.428 33.612 1.00 0.00 C ATOM 438 C PRO A 30 22.171 25.868 33.995 1.00 0.00 C ATOM 439 O PRO A 30 22.126 26.278 35.163 1.00 0.00 O ATOM 440 CB PRO A 30 21.614 23.518 34.821 1.00 0.00 C ATOM 441 CG PRO A 30 23.037 23.014 35.039 1.00 0.00 C ATOM 442 CD PRO A 30 23.541 22.844 33.606 1.00 0.00 C ATOM 0 HA PRO A 30 20.815 24.597 33.086 1.00 0.00 H new ATOM 0 HB2 PRO A 30 21.239 24.058 35.691 1.00 0.00 H new ATOM 0 HB3 PRO A 30 20.920 22.699 34.631 1.00 0.00 H new ATOM 0 HG2 PRO A 30 23.640 23.727 35.601 1.00 0.00 H new ATOM 0 HG3 PRO A 30 23.056 22.075 35.592 1.00 0.00 H new ATOM 0 HD2 PRO A 30 24.596 23.109 33.533 1.00 0.00 H new ATOM 0 HD3 PRO A 30 23.450 21.806 33.285 1.00 0.00 H new ATOM 450 N TYR A 31 22.661 26.595 32.997 1.00 0.00 N ATOM 451 CA TYR A 31 23.173 27.976 33.084 1.00 0.00 C ATOM 452 C TYR A 31 22.056 29.049 33.095 1.00 0.00 C ATOM 453 O TYR A 31 22.177 30.079 32.394 1.00 0.00 O ATOM 454 CB TYR A 31 24.211 28.185 31.959 1.00 0.00 C ATOM 455 CG TYR A 31 25.493 27.360 31.964 1.00 0.00 C ATOM 456 CD1 TYR A 31 26.389 27.524 30.888 1.00 0.00 C ATOM 457 CD2 TYR A 31 25.823 26.466 33.006 1.00 0.00 C ATOM 458 CE1 TYR A 31 27.573 26.763 30.818 1.00 0.00 C ATOM 459 CE2 TYR A 31 27.003 25.701 32.934 1.00 0.00 C ATOM 460 CZ TYR A 31 27.872 25.830 31.830 1.00 0.00 C ATOM 461 OH TYR A 31 28.977 25.046 31.736 1.00 0.00 O ATOM 462 OXT TYR A 31 21.081 28.921 33.875 1.00 0.00 O1- ATOM 0 H TYR A 31 22.719 26.224 32.049 1.00 0.00 H new ATOM 0 HA TYR A 31 23.663 28.110 34.048 1.00 0.00 H new ATOM 0 HB2 TYR A 31 23.707 28.001 31.010 1.00 0.00 H new ATOM 0 HB3 TYR A 31 24.498 29.236 31.969 1.00 0.00 H new ATOM 0 HD1 TYR A 31 26.166 28.239 30.110 1.00 0.00 H new ATOM 0 HD2 TYR A 31 25.169 26.369 33.860 1.00 0.00 H new ATOM 0 HE1 TYR A 31 28.251 26.895 29.988 1.00 0.00 H new ATOM 0 HE2 TYR A 31 27.244 25.011 33.729 1.00 0.00 H new ATOM 0 HH TYR A 31 29.031 24.461 32.520 1.00 0.00 H new