USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 203 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 SER H1 : A 1 SER N : A 30 GLU C :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 30 GLU C :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 29:sc= 0.247 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 54:sc= -0.196 USER MOD Single : A 10 THR OG1 : rot 15:sc= -0.688 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -2.25 X(o=-2.3,f=-2.7) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN :FLIP amide:sc= -2.73 F(o=-5.1!,f=-2.7) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.556 -0.938 -6.806 1.00 0.00 N ATOM 2 CA SER A 1 -3.705 -0.354 -6.058 1.00 0.00 C ATOM 3 C SER A 1 -4.282 -1.415 -5.119 1.00 0.00 C ATOM 4 O SER A 1 -4.554 -2.534 -5.511 1.00 0.00 O ATOM 5 CB SER A 1 -4.779 0.115 -7.062 1.00 0.00 C ATOM 6 OG SER A 1 -5.099 -1.035 -7.834 1.00 0.00 O ATOM 0 H3 SER A 1 -2.159 -0.222 -7.447 1.00 0.00 H new ATOM 0 HA SER A 1 -3.374 0.501 -5.468 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.659 0.499 -6.546 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.403 0.920 -7.693 1.00 0.00 H new ATOM 0 HG SER A 1 -4.959 -1.841 -7.294 1.00 0.00 H new ATOM 12 N CYS A 2 -4.442 -0.996 -3.895 1.00 0.00 N ATOM 13 CA CYS A 2 -4.988 -1.865 -2.816 1.00 0.00 C ATOM 14 C CYS A 2 -6.444 -1.428 -2.564 1.00 0.00 C ATOM 15 O CYS A 2 -6.812 -1.018 -1.483 1.00 0.00 O ATOM 16 CB CYS A 2 -4.062 -1.651 -1.616 1.00 0.00 C ATOM 17 SG CYS A 2 -3.805 0.063 -1.104 1.00 0.00 S ATOM 0 H CYS A 2 -4.208 -0.052 -3.588 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.016 -2.929 -3.051 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.465 -2.205 -0.769 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.091 -2.088 -1.850 1.00 0.00 H new ATOM 22 N VAL A 3 -7.207 -1.552 -3.623 1.00 0.00 N ATOM 23 CA VAL A 3 -8.668 -1.202 -3.681 1.00 0.00 C ATOM 24 C VAL A 3 -9.523 -1.763 -2.550 1.00 0.00 C ATOM 25 O VAL A 3 -10.300 -1.063 -1.936 1.00 0.00 O ATOM 26 CB VAL A 3 -9.251 -1.701 -5.016 1.00 0.00 C ATOM 27 CG1 VAL A 3 -10.650 -1.086 -5.247 1.00 0.00 C ATOM 28 CG2 VAL A 3 -8.316 -1.275 -6.145 1.00 0.00 C ATOM 0 H VAL A 3 -6.851 -1.906 -4.511 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.706 -0.117 -3.579 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.344 -2.787 -4.992 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.054 -1.445 -6.194 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.315 -1.379 -4.435 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.570 0.001 -5.276 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.715 -1.621 -7.098 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.234 -0.188 -6.159 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.330 -1.711 -5.985 1.00 0.00 H new ATOM 38 N TYR A 4 -9.356 -3.032 -2.323 1.00 0.00 N ATOM 39 CA TYR A 4 -10.125 -3.711 -1.243 1.00 0.00 C ATOM 40 C TYR A 4 -9.076 -4.170 -0.249 1.00 0.00 C ATOM 41 O TYR A 4 -9.156 -3.923 0.940 1.00 0.00 O ATOM 42 CB TYR A 4 -10.871 -4.883 -1.856 1.00 0.00 C ATOM 43 CG TYR A 4 -12.250 -4.399 -2.331 1.00 0.00 C ATOM 44 CD1 TYR A 4 -12.408 -3.877 -3.600 1.00 0.00 C ATOM 45 CD2 TYR A 4 -13.349 -4.474 -1.496 1.00 0.00 C ATOM 46 CE1 TYR A 4 -13.642 -3.437 -4.027 1.00 0.00 C ATOM 47 CE2 TYR A 4 -14.583 -4.034 -1.925 1.00 0.00 C ATOM 48 CZ TYR A 4 -14.738 -3.512 -3.193 1.00 0.00 C ATOM 49 OH TYR A 4 -15.975 -3.073 -3.621 1.00 0.00 O ATOM 0 H TYR A 4 -8.716 -3.634 -2.841 1.00 0.00 H new ATOM 0 HA TYR A 4 -10.863 -3.074 -0.756 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -10.306 -5.294 -2.693 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -10.983 -5.683 -1.124 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -11.558 -3.813 -4.263 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -13.240 -4.880 -0.501 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -13.752 -3.031 -5.022 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -15.435 -4.098 -1.264 1.00 0.00 H new ATOM 0 HH TYR A 4 -16.633 -3.201 -2.906 1.00 0.00 H new ATOM 59 N ILE A 5 -8.114 -4.839 -0.819 1.00 0.00 N ATOM 60 CA ILE A 5 -6.969 -5.385 -0.063 1.00 0.00 C ATOM 61 C ILE A 5 -6.149 -4.213 0.522 1.00 0.00 C ATOM 62 O ILE A 5 -6.322 -3.086 0.106 1.00 0.00 O ATOM 63 CB ILE A 5 -6.100 -6.233 -1.030 1.00 0.00 C ATOM 64 CG1 ILE A 5 -6.007 -5.560 -2.436 1.00 0.00 C ATOM 65 CG2 ILE A 5 -6.711 -7.646 -1.161 1.00 0.00 C ATOM 66 CD1 ILE A 5 -4.694 -5.957 -3.138 1.00 0.00 C ATOM 0 H ILE A 5 -8.080 -5.034 -1.820 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.311 -6.016 0.757 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.092 -6.304 -0.622 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.858 -5.861 -3.047 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.057 -4.476 -2.331 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.103 -8.244 -1.840 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.737 -8.123 -0.181 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -7.725 -7.569 -1.555 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.646 -5.479 -4.116 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.846 -5.634 -2.534 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.660 -7.040 -3.261 1.00 0.00 H new ATOM 78 N PRO A 6 -5.289 -4.496 1.470 1.00 0.00 N ATOM 79 CA PRO A 6 -4.065 -3.687 1.733 1.00 0.00 C ATOM 80 C PRO A 6 -3.079 -3.844 0.565 1.00 0.00 C ATOM 81 O PRO A 6 -3.346 -4.549 -0.389 1.00 0.00 O ATOM 82 CB PRO A 6 -3.505 -4.214 3.047 1.00 0.00 C ATOM 83 CG PRO A 6 -4.140 -5.595 3.253 1.00 0.00 C ATOM 84 CD PRO A 6 -5.427 -5.639 2.407 1.00 0.00 C ATOM 0 HA PRO A 6 -4.268 -2.619 1.812 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.418 -4.286 3.007 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.750 -3.545 3.872 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -3.452 -6.383 2.947 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.367 -5.760 4.306 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.519 -6.584 1.871 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.316 -5.538 3.030 1.00 0.00 H new ATOM 92 N CYS A 7 -1.960 -3.179 0.680 1.00 0.00 N ATOM 93 CA CYS A 7 -0.928 -3.255 -0.396 1.00 0.00 C ATOM 94 C CYS A 7 -0.260 -4.632 -0.376 1.00 0.00 C ATOM 95 O CYS A 7 -0.379 -5.383 -1.323 1.00 0.00 O ATOM 96 CB CYS A 7 0.108 -2.150 -0.164 1.00 0.00 C ATOM 97 SG CYS A 7 1.496 -2.130 -1.319 1.00 0.00 S ATOM 0 H CYS A 7 -1.716 -2.586 1.473 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.392 -3.114 -1.372 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.398 -1.186 -0.214 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.501 -2.251 0.848 1.00 0.00 H new ATOM 102 N THR A 8 0.414 -4.916 0.711 1.00 0.00 N ATOM 103 CA THR A 8 1.137 -6.217 0.918 1.00 0.00 C ATOM 104 C THR A 8 1.928 -6.722 -0.286 1.00 0.00 C ATOM 105 O THR A 8 1.925 -7.889 -0.634 1.00 0.00 O ATOM 106 CB THR A 8 0.110 -7.301 1.357 1.00 0.00 C ATOM 107 OG1 THR A 8 -1.104 -7.092 0.644 1.00 0.00 O ATOM 108 CG2 THR A 8 -0.232 -7.035 2.804 1.00 0.00 C ATOM 0 H THR A 8 0.497 -4.273 1.498 1.00 0.00 H new ATOM 0 HA THR A 8 1.882 -6.024 1.689 1.00 0.00 H new ATOM 0 HB THR A 8 0.520 -8.297 1.186 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.919 -7.070 -0.318 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.952 -7.777 3.150 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.672 -7.098 3.409 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.664 -6.039 2.899 1.00 0.00 H new ATOM 116 N VAL A 9 2.593 -5.777 -0.883 1.00 0.00 N ATOM 117 CA VAL A 9 3.438 -6.060 -2.078 1.00 0.00 C ATOM 118 C VAL A 9 4.635 -5.115 -1.952 1.00 0.00 C ATOM 119 O VAL A 9 5.742 -5.542 -1.687 1.00 0.00 O ATOM 120 CB VAL A 9 2.627 -5.775 -3.384 1.00 0.00 C ATOM 121 CG1 VAL A 9 3.551 -5.883 -4.619 1.00 0.00 C ATOM 122 CG2 VAL A 9 1.495 -6.814 -3.546 1.00 0.00 C ATOM 0 H VAL A 9 2.588 -4.800 -0.589 1.00 0.00 H new ATOM 0 HA VAL A 9 3.757 -7.101 -2.129 1.00 0.00 H new ATOM 0 HB VAL A 9 2.210 -4.771 -3.310 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.975 -5.683 -5.523 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.358 -5.156 -4.534 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.972 -6.887 -4.672 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.937 -6.605 -4.459 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.925 -7.814 -3.604 1.00 0.00 H new ATOM 0 HG23 VAL A 9 0.823 -6.757 -2.689 1.00 0.00 H new ATOM 132 N THR A 10 4.362 -3.851 -2.145 1.00 0.00 N ATOM 133 CA THR A 10 5.429 -2.808 -2.049 1.00 0.00 C ATOM 134 C THR A 10 5.511 -2.339 -0.586 1.00 0.00 C ATOM 135 O THR A 10 6.397 -1.594 -0.218 1.00 0.00 O ATOM 136 CB THR A 10 5.081 -1.632 -2.978 1.00 0.00 C ATOM 137 OG1 THR A 10 3.771 -1.224 -2.621 1.00 0.00 O ATOM 138 CG2 THR A 10 4.973 -2.091 -4.453 1.00 0.00 C ATOM 0 H THR A 10 3.434 -3.492 -2.368 1.00 0.00 H new ATOM 0 HA THR A 10 6.393 -3.212 -2.357 1.00 0.00 H new ATOM 0 HB THR A 10 5.846 -0.862 -2.881 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.535 -1.607 -1.751 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.726 -1.236 -5.083 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.925 -2.515 -4.773 1.00 0.00 H new ATOM 0 HG23 THR A 10 4.192 -2.846 -4.543 1.00 0.00 H new ATOM 146 N ALA A 11 4.573 -2.794 0.209 1.00 0.00 N ATOM 147 CA ALA A 11 4.526 -2.431 1.651 1.00 0.00 C ATOM 148 C ALA A 11 5.830 -2.849 2.355 1.00 0.00 C ATOM 149 O ALA A 11 6.149 -2.356 3.419 1.00 0.00 O ATOM 150 CB ALA A 11 3.330 -3.141 2.292 1.00 0.00 C ATOM 0 H ALA A 11 3.823 -3.416 -0.093 1.00 0.00 H new ATOM 0 HA ALA A 11 4.418 -1.351 1.754 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.280 -2.886 3.351 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.411 -2.824 1.799 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.446 -4.219 2.184 1.00 0.00 H new ATOM 156 N LEU A 12 6.534 -3.756 1.716 1.00 0.00 N ATOM 157 CA LEU A 12 7.826 -4.286 2.235 1.00 0.00 C ATOM 158 C LEU A 12 8.829 -3.171 2.555 1.00 0.00 C ATOM 159 O LEU A 12 9.537 -3.257 3.540 1.00 0.00 O ATOM 160 CB LEU A 12 8.425 -5.242 1.180 1.00 0.00 C ATOM 161 CG LEU A 12 7.686 -6.611 1.208 1.00 0.00 C ATOM 162 CD1 LEU A 12 8.029 -7.397 -0.075 1.00 0.00 C ATOM 163 CD2 LEU A 12 8.143 -7.437 2.434 1.00 0.00 C ATOM 0 H LEU A 12 6.250 -4.161 0.824 1.00 0.00 H new ATOM 0 HA LEU A 12 7.628 -4.812 3.169 1.00 0.00 H new ATOM 0 HB2 LEU A 12 8.343 -4.797 0.188 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.487 -5.391 1.376 1.00 0.00 H new ATOM 0 HG LEU A 12 6.612 -6.434 1.270 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.514 -8.358 -0.062 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.710 -6.827 -0.947 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.105 -7.563 -0.123 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.620 -8.393 2.444 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.217 -7.612 2.375 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.914 -6.889 3.348 1.00 0.00 H new ATOM 175 N LEU A 13 8.858 -2.163 1.718 1.00 0.00 N ATOM 176 CA LEU A 13 9.790 -1.030 1.935 1.00 0.00 C ATOM 177 C LEU A 13 9.140 0.057 2.805 1.00 0.00 C ATOM 178 O LEU A 13 9.815 0.959 3.263 1.00 0.00 O ATOM 179 CB LEU A 13 10.220 -0.445 0.553 1.00 0.00 C ATOM 180 CG LEU A 13 9.009 0.073 -0.265 1.00 0.00 C ATOM 181 CD1 LEU A 13 9.264 1.526 -0.744 1.00 0.00 C ATOM 182 CD2 LEU A 13 8.800 -0.820 -1.510 1.00 0.00 C ATOM 0 H LEU A 13 8.269 -2.082 0.889 1.00 0.00 H new ATOM 0 HA LEU A 13 10.672 -1.392 2.464 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.926 0.370 0.709 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.741 -1.213 -0.019 1.00 0.00 H new ATOM 0 HG LEU A 13 8.126 0.046 0.374 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.405 1.876 -1.317 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.412 2.173 0.120 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.154 1.551 -1.373 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.948 -0.453 -2.082 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.694 -0.792 -2.132 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.610 -1.846 -1.194 1.00 0.00 H new ATOM 194 N GLY A 14 7.848 -0.074 3.002 1.00 0.00 N ATOM 195 CA GLY A 14 7.073 0.900 3.833 1.00 0.00 C ATOM 196 C GLY A 14 5.881 1.510 3.091 1.00 0.00 C ATOM 197 O GLY A 14 5.349 2.508 3.542 1.00 0.00 O ATOM 0 H GLY A 14 7.288 -0.832 2.612 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.715 0.397 4.731 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.738 1.700 4.159 1.00 0.00 H new ATOM 201 N CYS A 15 5.484 0.918 1.990 1.00 0.00 N ATOM 202 CA CYS A 15 4.323 1.486 1.236 1.00 0.00 C ATOM 203 C CYS A 15 2.969 1.096 1.849 1.00 0.00 C ATOM 204 O CYS A 15 2.359 0.090 1.536 1.00 0.00 O ATOM 205 CB CYS A 15 4.412 1.024 -0.237 1.00 0.00 C ATOM 206 SG CYS A 15 4.114 2.353 -1.430 1.00 0.00 S ATOM 0 H CYS A 15 5.905 0.081 1.587 1.00 0.00 H new ATOM 0 HA CYS A 15 4.379 2.573 1.294 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.400 0.599 -0.417 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.687 0.227 -0.404 1.00 0.00 H new ATOM 211 N SER A 16 2.567 1.970 2.734 1.00 0.00 N ATOM 212 CA SER A 16 1.285 1.852 3.491 1.00 0.00 C ATOM 213 C SER A 16 0.103 2.127 2.565 1.00 0.00 C ATOM 214 O SER A 16 0.063 3.157 1.923 1.00 0.00 O ATOM 215 CB SER A 16 1.276 2.871 4.620 1.00 0.00 C ATOM 216 OG SER A 16 2.380 2.503 5.436 1.00 0.00 O ATOM 0 H SER A 16 3.105 2.803 2.974 1.00 0.00 H new ATOM 0 HA SER A 16 1.200 0.843 3.894 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.384 3.887 4.240 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.340 2.838 5.178 1.00 0.00 H new ATOM 0 HG SER A 16 2.446 3.120 6.195 1.00 0.00 H new ATOM 222 N CYS A 17 -0.826 1.207 2.532 1.00 0.00 N ATOM 223 CA CYS A 17 -2.023 1.378 1.655 1.00 0.00 C ATOM 224 C CYS A 17 -2.879 2.602 2.046 1.00 0.00 C ATOM 225 O CYS A 17 -3.781 2.510 2.857 1.00 0.00 O ATOM 226 CB CYS A 17 -2.881 0.098 1.729 1.00 0.00 C ATOM 227 SG CYS A 17 -4.437 0.174 0.810 1.00 0.00 S ATOM 0 H CYS A 17 -0.807 0.344 3.075 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.669 1.551 0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.293 -0.739 1.352 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.103 -0.114 2.775 1.00 0.00 H new ATOM 232 N SER A 18 -2.546 3.716 1.442 1.00 0.00 N ATOM 233 CA SER A 18 -3.269 5.004 1.693 1.00 0.00 C ATOM 234 C SER A 18 -4.152 5.228 0.466 1.00 0.00 C ATOM 235 O SER A 18 -3.700 5.005 -0.639 1.00 0.00 O ATOM 236 CB SER A 18 -2.262 6.159 1.831 1.00 0.00 C ATOM 237 OG SER A 18 -1.299 5.682 2.759 1.00 0.00 O ATOM 0 H SER A 18 -1.784 3.789 0.768 1.00 0.00 H new ATOM 0 HA SER A 18 -3.853 4.965 2.613 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.803 6.402 0.873 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.746 7.066 2.192 1.00 0.00 H new ATOM 0 HG SER A 18 -0.614 6.368 2.901 1.00 0.00 H new ATOM 243 N ASN A 19 -5.370 5.658 0.700 1.00 0.00 N ATOM 244 CA ASN A 19 -6.363 5.923 -0.395 1.00 0.00 C ATOM 245 C ASN A 19 -6.418 4.737 -1.380 1.00 0.00 C ATOM 246 O ASN A 19 -6.518 4.886 -2.582 1.00 0.00 O ATOM 247 CB ASN A 19 -5.977 7.269 -1.127 1.00 0.00 C ATOM 248 CG ASN A 19 -4.666 7.212 -1.927 1.00 0.00 C ATOM 249 OD1 ASN A 19 -4.636 6.806 -3.071 1.00 0.00 O ATOM 250 ND2 ASN A 19 -3.559 7.612 -1.362 1.00 0.00 N ATOM 0 H ASN A 19 -5.729 5.843 1.637 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.360 6.030 0.032 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -6.787 7.545 -1.802 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -5.899 8.062 -0.383 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.682 7.581 -1.881 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -3.572 7.955 -0.402 1.00 0.00 H new ATOM 257 N ARG A 20 -6.345 3.574 -0.775 1.00 0.00 N ATOM 258 CA ARG A 20 -6.375 2.258 -1.495 1.00 0.00 C ATOM 259 C ARG A 20 -5.280 2.126 -2.568 1.00 0.00 C ATOM 260 O ARG A 20 -5.443 1.486 -3.589 1.00 0.00 O ATOM 261 CB ARG A 20 -7.792 2.087 -2.110 1.00 0.00 C ATOM 262 CG ARG A 20 -8.716 1.362 -1.091 1.00 0.00 C ATOM 263 CD ARG A 20 -10.170 1.735 -1.417 1.00 0.00 C ATOM 264 NE ARG A 20 -11.057 1.089 -0.398 1.00 0.00 N ATOM 265 CZ ARG A 20 -12.336 0.906 -0.613 1.00 0.00 C ATOM 266 NH1 ARG A 20 -12.886 1.290 -1.735 1.00 0.00 N ATOM 267 NH2 ARG A 20 -13.037 0.331 0.324 1.00 0.00 N ATOM 0 H ARG A 20 -6.262 3.481 0.237 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.165 1.463 -0.780 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.209 3.061 -2.366 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.732 1.513 -3.035 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.577 0.283 -1.152 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.466 1.659 -0.072 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.298 2.817 -1.401 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.434 1.398 -2.419 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.654 0.783 0.488 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.318 1.737 -2.454 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.883 1.142 -1.891 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.587 0.039 1.191 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.036 0.173 0.190 1.00 0.00 H new ATOM 281 N VAL A 21 -4.188 2.773 -2.263 1.00 0.00 N ATOM 282 CA VAL A 21 -2.971 2.794 -3.138 1.00 0.00 C ATOM 283 C VAL A 21 -1.740 2.600 -2.238 1.00 0.00 C ATOM 284 O VAL A 21 -1.694 3.179 -1.170 1.00 0.00 O ATOM 285 CB VAL A 21 -2.890 4.157 -3.877 1.00 0.00 C ATOM 286 CG1 VAL A 21 -1.511 4.332 -4.565 1.00 0.00 C ATOM 287 CG2 VAL A 21 -3.983 4.198 -4.961 1.00 0.00 C ATOM 0 H VAL A 21 -4.083 3.313 -1.404 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.015 2.000 -3.884 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.028 4.957 -3.150 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.479 5.294 -5.076 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.722 4.293 -3.814 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.362 3.531 -5.289 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.937 5.151 -5.488 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.825 3.384 -5.668 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.962 4.088 -4.495 1.00 0.00 H new ATOM 297 N CYS A 22 -0.783 1.813 -2.669 1.00 0.00 N ATOM 298 CA CYS A 22 0.443 1.597 -1.826 1.00 0.00 C ATOM 299 C CYS A 22 1.110 2.975 -1.663 1.00 0.00 C ATOM 300 O CYS A 22 1.398 3.625 -2.649 1.00 0.00 O ATOM 301 CB CYS A 22 1.387 0.646 -2.539 1.00 0.00 C ATOM 302 SG CYS A 22 0.823 -1.038 -2.881 1.00 0.00 S ATOM 0 H CYS A 22 -0.794 1.314 -3.559 1.00 0.00 H new ATOM 0 HA CYS A 22 0.192 1.165 -0.857 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.661 1.103 -3.490 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.298 0.576 -1.944 1.00 0.00 H new ATOM 307 N TYR A 23 1.330 3.374 -0.434 1.00 0.00 N ATOM 308 CA TYR A 23 1.963 4.705 -0.158 1.00 0.00 C ATOM 309 C TYR A 23 3.066 4.766 0.910 1.00 0.00 C ATOM 310 O TYR A 23 2.802 4.554 2.077 1.00 0.00 O ATOM 311 CB TYR A 23 0.830 5.676 0.224 1.00 0.00 C ATOM 312 CG TYR A 23 0.733 6.775 -0.830 1.00 0.00 C ATOM 313 CD1 TYR A 23 1.615 7.835 -0.810 1.00 0.00 C ATOM 314 CD2 TYR A 23 -0.235 6.714 -1.810 1.00 0.00 C ATOM 315 CE1 TYR A 23 1.531 8.823 -1.762 1.00 0.00 C ATOM 316 CE2 TYR A 23 -0.320 7.703 -2.760 1.00 0.00 C ATOM 317 CZ TYR A 23 0.563 8.766 -2.745 1.00 0.00 C ATOM 318 OH TYR A 23 0.477 9.758 -3.701 1.00 0.00 O ATOM 0 H TYR A 23 1.097 2.831 0.397 1.00 0.00 H new ATOM 0 HA TYR A 23 2.493 4.967 -1.073 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.116 5.139 0.295 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.024 6.112 1.204 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.374 7.889 -0.044 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.928 5.886 -1.831 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.226 9.649 -1.741 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.082 7.649 -3.524 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.260 9.558 -4.315 1.00 0.00 H new ATOM 328 N ASN A 24 4.267 5.060 0.474 1.00 0.00 N ATOM 329 CA ASN A 24 5.441 5.166 1.403 1.00 0.00 C ATOM 330 C ASN A 24 5.884 6.633 1.297 1.00 0.00 C ATOM 331 O ASN A 24 7.027 6.937 1.012 1.00 0.00 O ATOM 332 CB ASN A 24 6.567 4.212 0.930 1.00 0.00 C ATOM 333 CG ASN A 24 7.576 3.987 2.044 1.00 0.00 C ATOM 334 OD1 ASN A 24 8.394 2.992 1.897 1.00 0.00 O flip ATOM 335 ND2 ASN A 24 7.643 4.687 3.036 1.00 0.00 N flip ATOM 0 H ASN A 24 4.489 5.235 -0.506 1.00 0.00 H new ATOM 0 HA ASN A 24 5.201 4.888 2.429 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.138 3.259 0.621 1.00 0.00 H new ATOM 0 HB3 ASN A 24 7.067 4.634 0.058 1.00 0.00 H new ATOM 0 HD21 ASN A 24 7.000 5.470 3.152 1.00 0.00 H new ATOM 0 HD22 ASN A 24 8.343 4.491 3.752 1.00 0.00 H new ATOM 342 N GLY A 25 4.935 7.508 1.539 1.00 0.00 N ATOM 343 CA GLY A 25 5.172 8.969 1.471 1.00 0.00 C ATOM 344 C GLY A 25 4.907 9.393 0.015 1.00 0.00 C ATOM 345 O GLY A 25 4.374 10.450 -0.259 1.00 0.00 O ATOM 0 H GLY A 25 3.980 7.252 1.788 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.511 9.501 2.155 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.194 9.209 1.764 1.00 0.00 H new ATOM 349 N ILE A 26 5.308 8.509 -0.863 1.00 0.00 N ATOM 350 CA ILE A 26 5.165 8.664 -2.336 1.00 0.00 C ATOM 351 C ILE A 26 4.874 7.213 -2.797 1.00 0.00 C ATOM 352 O ILE A 26 5.435 6.290 -2.236 1.00 0.00 O ATOM 353 CB ILE A 26 6.510 9.243 -2.897 1.00 0.00 C ATOM 354 CG1 ILE A 26 6.251 10.033 -4.211 1.00 0.00 C ATOM 355 CG2 ILE A 26 7.554 8.130 -3.158 1.00 0.00 C ATOM 356 CD1 ILE A 26 7.310 11.139 -4.379 1.00 0.00 C ATOM 0 H ILE A 26 5.756 7.633 -0.594 1.00 0.00 H new ATOM 0 HA ILE A 26 4.386 9.346 -2.676 1.00 0.00 H new ATOM 0 HB ILE A 26 6.915 9.914 -2.139 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.282 9.356 -5.064 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.254 10.473 -4.190 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.471 8.575 -3.546 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.770 7.608 -2.226 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.157 7.423 -3.886 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.121 11.687 -5.302 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.258 11.824 -3.533 1.00 0.00 H new ATOM 0 HD13 ILE A 26 8.302 10.689 -4.421 1.00 0.00 H new ATOM 368 N PRO A 27 4.025 7.023 -3.781 1.00 0.00 N ATOM 369 CA PRO A 27 3.459 5.684 -4.087 1.00 0.00 C ATOM 370 C PRO A 27 4.526 4.684 -4.559 1.00 0.00 C ATOM 371 O PRO A 27 5.681 5.022 -4.733 1.00 0.00 O ATOM 372 CB PRO A 27 2.394 5.927 -5.137 1.00 0.00 C ATOM 373 CG PRO A 27 2.640 7.292 -5.696 1.00 0.00 C ATOM 374 CD PRO A 27 3.512 8.061 -4.708 1.00 0.00 C ATOM 0 HA PRO A 27 3.040 5.222 -3.193 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.446 5.173 -5.922 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.398 5.863 -4.699 1.00 0.00 H new ATOM 0 HG2 PRO A 27 3.134 7.223 -6.665 1.00 0.00 H new ATOM 0 HG3 PRO A 27 1.696 7.813 -5.856 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.327 8.578 -5.216 1.00 0.00 H new ATOM 0 HD3 PRO A 27 2.936 8.819 -4.176 1.00 0.00 H new ATOM 382 N CYS A 28 4.076 3.473 -4.750 1.00 0.00 N ATOM 383 CA CYS A 28 4.967 2.359 -5.210 1.00 0.00 C ATOM 384 C CYS A 28 4.150 1.445 -6.135 1.00 0.00 C ATOM 385 O CYS A 28 4.390 0.255 -6.214 1.00 0.00 O ATOM 386 CB CYS A 28 5.474 1.579 -3.969 1.00 0.00 C ATOM 387 SG CYS A 28 5.826 2.547 -2.482 1.00 0.00 S ATOM 0 H CYS A 28 3.104 3.199 -4.604 1.00 0.00 H new ATOM 0 HA CYS A 28 5.830 2.742 -5.755 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.729 0.825 -3.715 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.383 1.047 -4.251 1.00 0.00 H new ATOM 392 N ALA A 29 3.199 2.047 -6.811 1.00 0.00 N ATOM 393 CA ALA A 29 2.299 1.312 -7.759 1.00 0.00 C ATOM 394 C ALA A 29 1.440 0.286 -6.999 1.00 0.00 C ATOM 395 O ALA A 29 1.515 0.198 -5.789 1.00 0.00 O ATOM 396 CB ALA A 29 3.159 0.596 -8.833 1.00 0.00 C ATOM 0 H ALA A 29 3.004 3.046 -6.743 1.00 0.00 H new ATOM 0 HA ALA A 29 1.632 2.025 -8.244 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.507 0.061 -9.524 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.743 1.334 -9.383 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.832 -0.111 -8.348 1.00 0.00 H new ATOM 402 N GLU A 30 0.654 -0.449 -7.747 1.00 0.00 N ATOM 403 CA GLU A 30 -0.256 -1.502 -7.188 1.00 0.00 C ATOM 404 C GLU A 30 -1.344 -0.862 -6.318 1.00 0.00 C ATOM 405 O GLU A 30 -1.071 -0.332 -5.257 1.00 0.00 O ATOM 406 CB GLU A 30 0.561 -2.527 -6.337 1.00 0.00 C ATOM 407 CG GLU A 30 -0.348 -3.716 -5.914 1.00 0.00 C ATOM 408 CD GLU A 30 -0.823 -3.531 -4.457 1.00 0.00 C ATOM 409 OE1 GLU A 30 -0.033 -3.859 -3.590 1.00 0.00 O ATOM 410 OE2 GLU A 30 -1.940 -3.074 -4.285 1.00 0.00 O ATOM 0 H GLU A 30 0.604 -0.359 -8.762 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.729 -2.024 -8.020 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.410 -2.895 -6.913 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.966 -2.036 -5.452 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.209 -3.780 -6.580 1.00 0.00 H new ATOM 0 HG3 GLU A 30 0.199 -4.654 -6.010 1.00 0.00 H new TER 417 GLU A 30