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= -0.571 (180deg=-0.571) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0.00714 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 83:sc= 0.947 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 154:sc= 1.27 (180deg=1.19) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN :FLIP amide:sc= -0.0126 F(o=-1.4,f=-0.013) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.369 8.294 -0.172 1.00 0.00 N ATOM 2 CA GLY A 1 4.897 9.243 -1.151 1.00 0.00 C ATOM 3 C GLY A 1 4.715 8.623 -2.524 1.00 0.00 C ATOM 4 O GLY A 1 3.804 9.001 -3.257 1.00 0.00 O ATOM 0 H2 GLY A 1 5.476 8.768 0.747 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.948 9.662 -0.817 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.604 10.070 -1.221 1.00 0.00 H new ATOM 8 N THR A 2 5.582 7.680 -2.890 1.00 0.00 N ATOM 9 CA THR A 2 5.484 7.044 -4.204 1.00 0.00 C ATOM 10 C THR A 2 4.721 5.722 -4.128 1.00 0.00 C ATOM 11 O THR A 2 5.204 4.768 -3.539 1.00 0.00 O ATOM 12 CB THR A 2 6.887 6.796 -4.790 1.00 0.00 C ATOM 13 OG1 THR A 2 7.659 8.002 -4.713 1.00 0.00 O ATOM 14 CG2 THR A 2 6.803 6.337 -6.239 1.00 0.00 C ATOM 0 H THR A 2 6.348 7.343 -2.307 1.00 0.00 H new ATOM 0 HA THR A 2 4.934 7.723 -4.856 1.00 0.00 H new ATOM 0 HB THR A 2 7.367 6.009 -4.208 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.552 7.843 -5.084 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.808 6.170 -6.627 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.234 5.409 -6.294 1.00 0.00 H new ATOM 0 HG23 THR A 2 6.307 7.103 -6.835 1.00 0.00 H new ATOM 22 N PRO A 3 3.517 5.648 -4.726 1.00 0.00 N ATOM 23 CA PRO A 3 2.691 4.428 -4.712 1.00 0.00 C ATOM 24 C PRO A 3 3.473 3.180 -5.113 1.00 0.00 C ATOM 25 O PRO A 3 4.129 3.153 -6.152 1.00 0.00 O ATOM 26 CB PRO A 3 1.602 4.730 -5.738 1.00 0.00 C ATOM 27 CG PRO A 3 1.479 6.213 -5.726 1.00 0.00 C ATOM 28 CD PRO A 3 2.863 6.744 -5.463 1.00 0.00 C ATOM 0 HA PRO A 3 2.311 4.208 -3.714 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.876 4.363 -6.727 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.660 4.251 -5.470 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.095 6.580 -6.678 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.783 6.540 -4.954 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.388 6.974 -6.390 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.836 7.662 -4.876 1.00 0.00 H new ATOM 36 N CYS A 4 3.409 2.156 -4.271 1.00 0.00 N ATOM 37 CA CYS A 4 4.127 0.906 -4.518 1.00 0.00 C ATOM 38 C CYS A 4 3.322 -0.045 -5.395 1.00 0.00 C ATOM 39 O CYS A 4 3.641 -1.228 -5.492 1.00 0.00 O ATOM 40 CB CYS A 4 4.449 0.230 -3.184 1.00 0.00 C ATOM 41 SG CYS A 4 5.181 1.358 -1.956 1.00 0.00 S ATOM 0 H CYS A 4 2.866 2.164 -3.408 1.00 0.00 H new ATOM 0 HA CYS A 4 5.048 1.147 -5.048 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.535 -0.198 -2.773 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.137 -0.597 -3.361 1.00 0.00 H new ATOM 46 N GLY A 5 2.275 0.475 -6.030 1.00 0.00 N ATOM 47 CA GLY A 5 1.437 -0.347 -6.885 1.00 0.00 C ATOM 48 C GLY A 5 0.751 -1.457 -6.110 1.00 0.00 C ATOM 49 O GLY A 5 0.410 -2.498 -6.665 1.00 0.00 O ATOM 0 H GLY A 5 1.992 1.453 -5.967 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.685 0.279 -7.365 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.044 -0.781 -7.679 1.00 0.00 H new ATOM 53 N GLU A 6 0.549 -1.218 -4.823 1.00 0.00 N ATOM 54 CA GLU A 6 -0.094 -2.179 -3.946 1.00 0.00 C ATOM 55 C GLU A 6 -1.163 -1.464 -3.132 1.00 0.00 C ATOM 56 O GLU A 6 -0.916 -0.395 -2.574 1.00 0.00 O ATOM 57 CB GLU A 6 0.953 -2.826 -3.031 1.00 0.00 C ATOM 58 CG GLU A 6 0.418 -3.953 -2.162 1.00 0.00 C ATOM 59 CD GLU A 6 1.498 -4.577 -1.301 1.00 0.00 C ATOM 60 OE1 GLU A 6 2.174 -3.836 -0.563 1.00 0.00 O ATOM 61 OE2 GLU A 6 1.671 -5.813 -1.344 1.00 0.00 O ATOM 0 H GLU A 6 0.827 -0.353 -4.360 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.565 -2.968 -4.532 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.766 -3.212 -3.646 1.00 0.00 H new ATOM 0 HB3 GLU A 6 1.379 -2.057 -2.386 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.377 -3.570 -1.523 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.025 -4.720 -2.797 1.00 0.00 H new ATOM 68 N SER A 7 -2.353 -2.030 -3.096 1.00 0.00 N ATOM 69 CA SER A 7 -3.462 -1.429 -2.383 1.00 0.00 C ATOM 70 C SER A 7 -3.871 -2.242 -1.164 1.00 0.00 C ATOM 71 O SER A 7 -3.739 -3.463 -1.131 1.00 0.00 O ATOM 72 CB SER A 7 -4.648 -1.246 -3.324 1.00 0.00 C ATOM 73 OG SER A 7 -4.657 -2.239 -4.337 1.00 0.00 O ATOM 0 H SER A 7 -2.577 -2.912 -3.556 1.00 0.00 H new ATOM 0 HA SER A 7 -3.132 -0.455 -2.021 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.577 -1.294 -2.756 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.604 -0.257 -3.781 1.00 0.00 H new ATOM 0 HG SER A 7 -5.428 -2.099 -4.925 1.00 0.00 H new ATOM 79 N CYS A 8 -4.378 -1.535 -0.174 1.00 0.00 N ATOM 80 CA CYS A 8 -4.833 -2.134 1.071 1.00 0.00 C ATOM 81 C CYS A 8 -6.349 -2.005 1.182 1.00 0.00 C ATOM 82 O CYS A 8 -6.888 -1.661 2.239 1.00 0.00 O ATOM 83 CB CYS A 8 -4.141 -1.439 2.249 1.00 0.00 C ATOM 84 SG CYS A 8 -3.914 0.356 2.000 1.00 0.00 S ATOM 0 H CYS A 8 -4.488 -0.522 -0.208 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.577 -3.193 1.087 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.728 -1.602 3.153 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.168 -1.902 2.413 1.00 0.00 H new ATOM 89 N VAL A 9 -7.031 -2.258 0.069 1.00 0.00 N ATOM 90 CA VAL A 9 -8.482 -2.146 0.013 1.00 0.00 C ATOM 91 C VAL A 9 -9.166 -3.231 0.833 1.00 0.00 C ATOM 92 O VAL A 9 -9.858 -2.939 1.811 1.00 0.00 O ATOM 93 CB VAL A 9 -9.001 -2.203 -1.435 1.00 0.00 C ATOM 94 CG1 VAL A 9 -10.486 -1.874 -1.489 1.00 0.00 C ATOM 95 CG2 VAL A 9 -8.209 -1.262 -2.331 1.00 0.00 C ATOM 0 H VAL A 9 -6.598 -2.543 -0.809 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.729 -1.174 0.440 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.863 -3.219 -1.804 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.832 -1.920 -2.522 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.040 -2.595 -0.888 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.651 -0.871 -1.096 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.594 -1.319 -3.349 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.307 -0.241 -1.963 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.158 -1.551 -2.323 1.00 0.00 H new ATOM 105 N TYR A 10 -8.972 -4.468 0.426 1.00 0.00 N ATOM 106 CA TYR A 10 -9.575 -5.605 1.114 1.00 0.00 C ATOM 107 C TYR A 10 -8.646 -6.154 2.187 1.00 0.00 C ATOM 108 O TYR A 10 -9.052 -6.370 3.325 1.00 0.00 O ATOM 109 CB TYR A 10 -9.925 -6.722 0.124 1.00 0.00 C ATOM 110 CG TYR A 10 -11.070 -6.393 -0.813 1.00 0.00 C ATOM 111 CD1 TYR A 10 -10.947 -5.404 -1.781 1.00 0.00 C ATOM 112 CD2 TYR A 10 -12.272 -7.085 -0.731 1.00 0.00 C ATOM 113 CE1 TYR A 10 -11.991 -5.112 -2.638 1.00 0.00 C ATOM 114 CE2 TYR A 10 -13.320 -6.798 -1.586 1.00 0.00 C ATOM 115 CZ TYR A 10 -13.173 -5.811 -2.536 1.00 0.00 C ATOM 116 OH TYR A 10 -14.213 -5.522 -3.389 1.00 0.00 O ATOM 0 H TYR A 10 -8.400 -4.719 -0.380 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.490 -5.248 1.588 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.041 -6.954 -0.470 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -10.178 -7.622 0.685 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.021 -4.855 -1.865 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.390 -7.859 0.012 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.880 -4.339 -3.384 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -14.248 -7.344 -1.510 1.00 0.00 H new ATOM 0 HH TYR A 10 -14.974 -6.105 -3.186 1.00 0.00 H new ATOM 126 N ILE A 11 -7.400 -6.385 1.808 1.00 0.00 N ATOM 127 CA ILE A 11 -6.405 -6.923 2.723 1.00 0.00 C ATOM 128 C ILE A 11 -5.219 -5.977 2.838 1.00 0.00 C ATOM 129 O ILE A 11 -5.004 -5.140 1.959 1.00 0.00 O ATOM 130 CB ILE A 11 -5.900 -8.327 2.285 1.00 0.00 C ATOM 131 CG1 ILE A 11 -5.119 -8.269 0.957 1.00 0.00 C ATOM 132 CG2 ILE A 11 -7.063 -9.306 2.181 1.00 0.00 C ATOM 133 CD1 ILE A 11 -5.973 -8.048 -0.278 1.00 0.00 C ATOM 0 H ILE A 11 -7.051 -6.207 0.866 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.893 -7.026 3.692 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.211 -8.680 3.053 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.383 -7.467 1.020 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.566 -9.201 0.837 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.690 -10.283 1.873 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.553 -9.394 3.151 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.780 -8.943 1.444 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -5.335 -8.022 -1.162 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.692 -8.862 -0.373 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.506 -7.102 -0.187 1.00 0.00 H new ATOM 145 N PRO A 12 -4.433 -6.090 3.921 1.00 0.00 N ATOM 146 CA PRO A 12 -3.265 -5.242 4.133 1.00 0.00 C ATOM 147 C PRO A 12 -2.162 -5.543 3.126 1.00 0.00 C ATOM 148 O PRO A 12 -2.077 -6.649 2.590 1.00 0.00 O ATOM 149 CB PRO A 12 -2.794 -5.578 5.552 1.00 0.00 C ATOM 150 CG PRO A 12 -3.878 -6.409 6.158 1.00 0.00 C ATOM 151 CD PRO A 12 -4.613 -7.051 5.017 1.00 0.00 C ATOM 0 HA PRO A 12 -3.509 -4.187 4.006 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.850 -6.122 5.531 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.626 -4.671 6.133 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.461 -7.164 6.824 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.551 -5.793 6.755 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.198 -8.028 4.769 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.667 -7.203 5.251 1.00 0.00 H new ATOM 159 N CYS A 13 -1.335 -4.549 2.871 1.00 0.00 N ATOM 160 CA CYS A 13 -0.238 -4.677 1.924 1.00 0.00 C ATOM 161 C CYS A 13 0.850 -5.606 2.452 1.00 0.00 C ATOM 162 O CYS A 13 1.288 -5.473 3.597 1.00 0.00 O ATOM 163 CB CYS A 13 0.358 -3.301 1.650 1.00 0.00 C ATOM 164 SG CYS A 13 -0.851 -2.065 1.086 1.00 0.00 S ATOM 0 H CYS A 13 -1.401 -3.631 3.311 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.633 -5.107 1.003 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.836 -2.937 2.559 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.139 -3.399 0.896 1.00 0.00 H new ATOM 169 N ILE A 14 1.296 -6.530 1.611 1.00 0.00 N ATOM 170 CA ILE A 14 2.348 -7.459 1.995 1.00 0.00 C ATOM 171 C ILE A 14 3.716 -6.870 1.646 1.00 0.00 C ATOM 172 O ILE A 14 4.671 -6.986 2.414 1.00 0.00 O ATOM 173 CB ILE A 14 2.162 -8.853 1.335 1.00 0.00 C ATOM 174 CG1 ILE A 14 3.271 -9.814 1.773 1.00 0.00 C ATOM 175 CG2 ILE A 14 2.116 -8.750 -0.184 1.00 0.00 C ATOM 176 CD1 ILE A 14 3.255 -10.126 3.255 1.00 0.00 C ATOM 0 H ILE A 14 0.946 -6.655 0.661 1.00 0.00 H new ATOM 0 HA ILE A 14 2.287 -7.607 3.073 1.00 0.00 H new ATOM 0 HB ILE A 14 1.204 -9.250 1.672 1.00 0.00 H new ATOM 0 HG12 ILE A 14 3.175 -10.745 1.214 1.00 0.00 H new ATOM 0 HG13 ILE A 14 4.237 -9.383 1.512 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.985 -9.744 -0.612 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.282 -8.114 -0.480 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.048 -8.318 -0.548 1.00 0.00 H new ATOM 0 HD11 ILE A 14 4.068 -10.812 3.491 1.00 0.00 H new ATOM 0 HD12 ILE A 14 3.382 -9.204 3.822 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.303 -10.587 3.520 1.00 0.00 H new ATOM 188 N SER A 15 3.792 -6.215 0.494 1.00 0.00 N ATOM 189 CA SER A 15 5.024 -5.586 0.043 1.00 0.00 C ATOM 190 C SER A 15 5.282 -4.315 0.850 1.00 0.00 C ATOM 191 O SER A 15 6.419 -3.858 0.973 1.00 0.00 O ATOM 192 CB SER A 15 4.925 -5.258 -1.447 1.00 0.00 C ATOM 193 OG SER A 15 4.301 -6.318 -2.154 1.00 0.00 O ATOM 0 H SER A 15 3.007 -6.106 -0.148 1.00 0.00 H new ATOM 0 HA SER A 15 5.856 -6.274 0.196 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.357 -4.338 -1.585 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.921 -5.081 -1.852 1.00 0.00 H new ATOM 0 HG SER A 15 3.328 -6.236 -2.075 1.00 0.00 H new ATOM 199 N GLY A 16 4.200 -3.759 1.391 1.00 0.00 N ATOM 200 CA GLY A 16 4.258 -2.541 2.183 1.00 0.00 C ATOM 201 C GLY A 16 5.255 -2.592 3.327 1.00 0.00 C ATOM 202 O GLY A 16 5.648 -1.554 3.856 1.00 0.00 O ATOM 0 H GLY A 16 3.260 -4.143 1.290 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.514 -1.707 1.529 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.267 -2.336 2.588 1.00 0.00 H new ATOM 206 N VAL A 17 5.673 -3.793 3.701 1.00 0.00 N ATOM 207 CA VAL A 17 6.638 -3.979 4.780 1.00 0.00 C ATOM 208 C VAL A 17 7.953 -3.251 4.484 1.00 0.00 C ATOM 209 O VAL A 17 8.734 -2.956 5.387 1.00 0.00 O ATOM 210 CB VAL A 17 6.905 -5.484 5.037 1.00 0.00 C ATOM 211 CG1 VAL A 17 7.607 -6.128 3.848 1.00 0.00 C ATOM 212 CG2 VAL A 17 7.708 -5.688 6.315 1.00 0.00 C ATOM 0 H VAL A 17 5.357 -4.662 3.270 1.00 0.00 H new ATOM 0 HA VAL A 17 6.204 -3.546 5.681 1.00 0.00 H new ATOM 0 HB VAL A 17 5.940 -5.974 5.164 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.782 -7.184 4.057 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.982 -6.032 2.960 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.561 -5.630 3.675 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.880 -6.753 6.470 1.00 0.00 H new ATOM 0 HG22 VAL A 17 8.665 -5.174 6.229 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.154 -5.283 7.162 1.00 0.00 H new ATOM 222 N ILE A 18 8.185 -2.963 3.210 1.00 0.00 N ATOM 223 CA ILE A 18 9.403 -2.269 2.788 1.00 0.00 C ATOM 224 C ILE A 18 9.361 -0.777 3.109 1.00 0.00 C ATOM 225 O ILE A 18 10.343 -0.066 2.905 1.00 0.00 O ATOM 226 CB ILE A 18 9.688 -2.453 1.280 1.00 0.00 C ATOM 227 CG1 ILE A 18 8.595 -1.787 0.437 1.00 0.00 C ATOM 228 CG2 ILE A 18 9.806 -3.933 0.941 1.00 0.00 C ATOM 229 CD1 ILE A 18 8.854 -1.843 -1.054 1.00 0.00 C ATOM 0 H ILE A 18 7.548 -3.197 2.448 1.00 0.00 H new ATOM 0 HA ILE A 18 10.210 -2.728 3.358 1.00 0.00 H new ATOM 0 HB ILE A 18 10.636 -1.969 1.045 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.641 -2.270 0.649 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.499 -0.745 0.741 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.007 -4.047 -0.124 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.622 -4.373 1.513 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.873 -4.439 1.191 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.038 -1.352 -1.584 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.791 -1.335 -1.280 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.920 -2.883 -1.373 1.00 0.00 H new ATOM 241 N GLY A 19 8.230 -0.303 3.607 1.00 0.00 N ATOM 242 CA GLY A 19 8.106 1.103 3.939 1.00 0.00 C ATOM 243 C GLY A 19 6.798 1.688 3.462 1.00 0.00 C ATOM 244 O GLY A 19 6.368 2.745 3.928 1.00 0.00 O ATOM 0 H GLY A 19 7.397 -0.863 3.787 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.186 1.228 5.019 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.933 1.655 3.492 1.00 0.00 H new ATOM 248 N CYS A 20 6.171 0.997 2.523 1.00 0.00 N ATOM 249 CA CYS A 20 4.898 1.441 1.964 1.00 0.00 C ATOM 250 C CYS A 20 3.832 1.526 3.049 1.00 0.00 C ATOM 251 O CYS A 20 3.558 0.556 3.753 1.00 0.00 O ATOM 252 CB CYS A 20 4.436 0.498 0.857 1.00 0.00 C ATOM 253 SG CYS A 20 5.701 0.156 -0.407 1.00 0.00 S ATOM 0 H CYS A 20 6.522 0.124 2.129 1.00 0.00 H new ATOM 0 HA CYS A 20 5.047 2.434 1.540 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.122 -0.445 1.305 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.560 0.927 0.371 1.00 0.00 H new ATOM 258 N SER A 21 3.239 2.696 3.172 1.00 0.00 N ATOM 259 CA SER A 21 2.207 2.934 4.163 1.00 0.00 C ATOM 260 C SER A 21 0.836 2.968 3.507 1.00 0.00 C ATOM 261 O SER A 21 0.677 3.526 2.420 1.00 0.00 O ATOM 262 CB SER A 21 2.477 4.255 4.873 1.00 0.00 C ATOM 263 OG SER A 21 3.839 4.348 5.261 1.00 0.00 O ATOM 0 H SER A 21 3.457 3.506 2.591 1.00 0.00 H new ATOM 0 HA SER A 21 2.222 2.122 4.890 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.224 5.086 4.214 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.837 4.339 5.751 1.00 0.00 H new ATOM 0 HG SER A 21 3.993 5.204 5.714 1.00 0.00 H new ATOM 269 N CYS A 22 -0.146 2.376 4.167 1.00 0.00 N ATOM 270 CA CYS A 22 -1.502 2.348 3.645 1.00 0.00 C ATOM 271 C CYS A 22 -2.126 3.738 3.730 1.00 0.00 C ATOM 272 O CYS A 22 -2.251 4.310 4.814 1.00 0.00 O ATOM 273 CB CYS A 22 -2.345 1.326 4.420 1.00 0.00 C ATOM 274 SG CYS A 22 -4.073 1.167 3.853 1.00 0.00 S ATOM 0 H CYS A 22 -0.029 1.908 5.066 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.473 2.047 2.598 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.863 0.351 4.349 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.348 1.604 5.474 1.00 0.00 H new ATOM 279 N THR A 23 -2.501 4.285 2.584 1.00 0.00 N ATOM 280 CA THR A 23 -3.100 5.605 2.518 1.00 0.00 C ATOM 281 C THR A 23 -4.156 5.634 1.421 1.00 0.00 C ATOM 282 O THR A 23 -3.862 5.342 0.266 1.00 0.00 O ATOM 283 CB THR A 23 -2.035 6.686 2.242 1.00 0.00 C ATOM 284 OG1 THR A 23 -0.985 6.591 3.214 1.00 0.00 O ATOM 285 CG2 THR A 23 -2.643 8.081 2.286 1.00 0.00 C ATOM 0 H THR A 23 -2.398 3.827 1.678 1.00 0.00 H new ATOM 0 HA THR A 23 -3.563 5.819 3.481 1.00 0.00 H new ATOM 0 HB THR A 23 -1.632 6.518 1.243 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.310 7.278 3.034 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.868 8.822 2.088 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.424 8.161 1.530 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.072 8.260 3.272 1.00 0.00 H new ATOM 293 N ASP A 24 -5.385 5.962 1.804 1.00 0.00 N ATOM 294 CA ASP A 24 -6.512 6.009 0.870 1.00 0.00 C ATOM 295 C ASP A 24 -6.645 4.673 0.146 1.00 0.00 C ATOM 296 O ASP A 24 -6.795 4.599 -1.071 1.00 0.00 O ATOM 297 CB ASP A 24 -6.363 7.162 -0.127 1.00 0.00 C ATOM 298 CG ASP A 24 -7.694 7.583 -0.721 1.00 0.00 C ATOM 299 OD1 ASP A 24 -8.737 7.056 -0.274 1.00 0.00 O ATOM 300 OD2 ASP A 24 -7.697 8.459 -1.611 1.00 0.00 O ATOM 0 H ASP A 24 -5.631 6.202 2.764 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.423 6.190 1.440 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.904 8.015 0.373 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.688 6.862 -0.929 1.00 0.00 H new ATOM 305 N LYS A 25 -6.573 3.618 0.947 1.00 0.00 N ATOM 306 CA LYS A 25 -6.674 2.236 0.477 1.00 0.00 C ATOM 307 C LYS A 25 -5.555 1.837 -0.494 1.00 0.00 C ATOM 308 O LYS A 25 -5.646 0.801 -1.151 1.00 0.00 O ATOM 309 CB LYS A 25 -8.047 1.981 -0.156 1.00 0.00 C ATOM 310 CG LYS A 25 -9.158 1.804 0.869 1.00 0.00 C ATOM 311 CD LYS A 25 -8.835 0.659 1.814 1.00 0.00 C ATOM 312 CE LYS A 25 -9.979 0.348 2.763 1.00 0.00 C ATOM 313 NZ LYS A 25 -9.695 -0.865 3.577 1.00 0.00 N ATOM 0 H LYS A 25 -6.441 3.695 1.955 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.556 1.606 1.358 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.297 2.814 -0.813 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.992 1.089 -0.780 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.287 2.726 1.436 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.102 1.608 0.360 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.597 -0.232 1.232 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.945 0.909 2.392 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.148 1.199 3.423 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.896 0.199 2.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.224 -0.815 4.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.986 -1.713 3.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.676 -0.916 3.780 1.00 0.00 H new ATOM 327 N VAL A 26 -4.491 2.630 -0.562 1.00 0.00 N ATOM 328 CA VAL A 26 -3.359 2.325 -1.436 1.00 0.00 C ATOM 329 C VAL A 26 -2.050 2.563 -0.687 1.00 0.00 C ATOM 330 O VAL A 26 -1.881 3.586 -0.034 1.00 0.00 O ATOM 331 CB VAL A 26 -3.374 3.185 -2.725 1.00 0.00 C ATOM 332 CG1 VAL A 26 -2.189 2.845 -3.619 1.00 0.00 C ATOM 333 CG2 VAL A 26 -4.678 3.006 -3.488 1.00 0.00 C ATOM 0 H VAL A 26 -4.387 3.490 -0.023 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.443 1.278 -1.728 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.293 4.230 -2.426 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.222 3.462 -4.517 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.261 3.037 -3.081 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.235 1.793 -3.900 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.661 3.621 -4.388 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.796 1.959 -3.767 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.513 3.310 -2.857 1.00 0.00 H new ATOM 343 N CYS A 27 -1.128 1.618 -0.755 1.00 0.00 N ATOM 344 CA CYS A 27 0.143 1.773 -0.059 1.00 0.00 C ATOM 345 C CYS A 27 1.141 2.620 -0.852 1.00 0.00 C ATOM 346 O CYS A 27 1.449 2.336 -2.016 1.00 0.00 O ATOM 347 CB CYS A 27 0.728 0.414 0.307 1.00 0.00 C ATOM 348 SG CYS A 27 -0.071 -0.325 1.769 1.00 0.00 S ATOM 0 H CYS A 27 -1.230 0.747 -1.276 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.057 2.316 0.864 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.622 -0.263 -0.541 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.796 0.522 0.497 1.00 0.00 H new ATOM 353 N TYR A 28 1.648 3.662 -0.198 1.00 0.00 N ATOM 354 CA TYR A 28 2.617 4.565 -0.802 1.00 0.00 C ATOM 355 C TYR A 28 3.972 4.403 -0.133 1.00 0.00 C ATOM 356 O TYR A 28 4.062 4.238 1.081 1.00 0.00 O ATOM 357 CB TYR A 28 2.196 6.032 -0.663 1.00 0.00 C ATOM 358 CG TYR A 28 0.979 6.446 -1.469 1.00 0.00 C ATOM 359 CD1 TYR A 28 -0.223 5.759 -1.376 1.00 0.00 C ATOM 360 CD2 TYR A 28 1.041 7.541 -2.320 1.00 0.00 C ATOM 361 CE1 TYR A 28 -1.327 6.149 -2.108 1.00 0.00 C ATOM 362 CE2 TYR A 28 -0.060 7.937 -3.057 1.00 0.00 C ATOM 363 CZ TYR A 28 -1.241 7.238 -2.947 1.00 0.00 C ATOM 364 OH TYR A 28 -2.336 7.627 -3.680 1.00 0.00 O ATOM 0 H TYR A 28 1.398 3.901 0.762 1.00 0.00 H new ATOM 0 HA TYR A 28 2.672 4.307 -1.860 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.999 6.236 0.389 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.036 6.661 -0.958 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.296 4.904 -0.720 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.965 8.093 -2.408 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.254 5.602 -2.023 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.006 8.790 -3.716 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.106 8.412 -4.219 1.00 0.00 H new ATOM 374 N LEU A 29 5.016 4.497 -0.921 1.00 0.00 N ATOM 375 CA LEU A 29 6.375 4.404 -0.426 1.00 0.00 C ATOM 376 C LEU A 29 6.831 5.795 -0.049 1.00 0.00 C ATOM 377 O LEU A 29 7.479 6.488 -0.839 1.00 0.00 O ATOM 378 CB LEU A 29 7.313 3.801 -1.476 1.00 0.00 C ATOM 379 CG LEU A 29 8.745 3.539 -1.003 1.00 0.00 C ATOM 380 CD1 LEU A 29 8.759 2.529 0.136 1.00 0.00 C ATOM 381 CD2 LEU A 29 9.606 3.053 -2.158 1.00 0.00 C ATOM 0 H LEU A 29 4.950 4.641 -1.929 1.00 0.00 H new ATOM 0 HA LEU A 29 6.401 3.745 0.442 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.885 2.861 -1.824 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.349 4.472 -2.335 1.00 0.00 H new ATOM 0 HG LEU A 29 9.161 4.476 -0.633 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.786 2.357 0.457 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.177 2.916 0.973 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.324 1.590 -0.205 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.621 2.872 -1.804 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.190 2.128 -2.558 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.625 3.811 -2.942 1.00 0.00 H new ATOM 393 N ASN A 30 6.424 6.209 1.147 1.00 0.00 N ATOM 394 CA ASN A 30 6.730 7.538 1.679 1.00 0.00 C ATOM 395 C ASN A 30 6.306 8.631 0.702 1.00 0.00 C ATOM 396 O ASN A 30 6.820 9.747 0.736 1.00 0.00 O ATOM 397 CB ASN A 30 8.227 7.671 1.990 1.00 0.00 C ATOM 398 CG ASN A 30 8.705 6.774 3.127 1.00 0.00 C ATOM 399 OD1 ASN A 30 7.809 5.979 3.701 1.00 0.00 O flip ATOM 400 ND2 ASN A 30 9.879 6.794 3.486 1.00 0.00 N flip ATOM 0 H ASN A 30 5.870 5.631 1.779 1.00 0.00 H new ATOM 0 HA ASN A 30 6.166 7.659 2.604 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.797 7.436 1.091 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.445 8.709 2.243 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.543 7.416 3.025 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.190 6.189 4.245 1.00 0.00 H new