USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 179 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -126:sc= -0.475 (180deg=-2.03!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0288 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN :FLIP amide:sc= -0.0434 F(o=-1.3,f=-0.043) USER MOD Single : A 16 THR OG1 : rot 79:sc= 1.23 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.398 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc=-0.00636 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.862 9.952 -2.327 1.00 0.00 N ATOM 2 CA GLY A 1 8.819 10.657 -3.043 1.00 0.00 C ATOM 3 C GLY A 1 8.032 9.737 -3.951 1.00 0.00 C ATOM 4 O GLY A 1 6.800 9.731 -3.923 1.00 0.00 O ATOM 0 H1 GLY A 1 9.760 10.125 -1.306 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.784 8.932 -2.515 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.792 10.292 -2.645 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.143 11.126 -2.329 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.263 11.457 -3.635 1.00 0.00 H new ATOM 8 N LEU A 2 8.747 8.945 -4.739 1.00 0.00 N ATOM 9 CA LEU A 2 8.119 7.999 -5.653 1.00 0.00 C ATOM 10 C LEU A 2 7.323 6.949 -4.888 1.00 0.00 C ATOM 11 O LEU A 2 7.698 6.551 -3.784 1.00 0.00 O ATOM 12 CB LEU A 2 9.161 7.312 -6.546 1.00 0.00 C ATOM 13 CG LEU A 2 9.719 8.157 -7.696 1.00 0.00 C ATOM 14 CD1 LEU A 2 8.598 8.868 -8.440 1.00 0.00 C ATOM 15 CD2 LEU A 2 10.754 9.153 -7.191 1.00 0.00 C ATOM 0 H LEU A 2 9.767 8.939 -4.764 1.00 0.00 H new ATOM 0 HA LEU A 2 7.437 8.565 -6.288 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.993 6.992 -5.919 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.713 6.411 -6.967 1.00 0.00 H new ATOM 0 HG LEU A 2 10.216 7.485 -8.396 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.019 9.461 -9.252 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.908 8.130 -8.850 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.063 9.522 -7.752 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.133 9.739 -8.028 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.293 9.818 -6.461 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.578 8.615 -6.722 1.00 0.00 H new ATOM 27 N PRO A 3 6.201 6.498 -5.464 1.00 0.00 N ATOM 28 CA PRO A 3 5.342 5.494 -4.836 1.00 0.00 C ATOM 29 C PRO A 3 6.015 4.127 -4.769 1.00 0.00 C ATOM 30 O PRO A 3 6.396 3.561 -5.792 1.00 0.00 O ATOM 31 CB PRO A 3 4.116 5.445 -5.751 1.00 0.00 C ATOM 32 CG PRO A 3 4.601 5.937 -7.073 1.00 0.00 C ATOM 33 CD PRO A 3 5.685 6.934 -6.775 1.00 0.00 C ATOM 0 HA PRO A 3 5.103 5.748 -3.803 1.00 0.00 H new ATOM 0 HB2 PRO A 3 3.721 4.432 -5.828 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.312 6.073 -5.367 1.00 0.00 H new ATOM 0 HG2 PRO A 3 4.983 5.115 -7.678 1.00 0.00 H new ATOM 0 HG3 PRO A 3 3.791 6.399 -7.638 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.464 6.921 -7.538 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.295 7.951 -6.735 1.00 0.00 H new ATOM 41 N VAL A 4 6.156 3.606 -3.557 1.00 0.00 N ATOM 42 CA VAL A 4 6.779 2.305 -3.352 1.00 0.00 C ATOM 43 C VAL A 4 5.852 1.198 -3.832 1.00 0.00 C ATOM 44 O VAL A 4 6.279 0.216 -4.435 1.00 0.00 O ATOM 45 CB VAL A 4 7.134 2.076 -1.865 1.00 0.00 C ATOM 46 CG1 VAL A 4 7.897 0.773 -1.681 1.00 0.00 C ATOM 47 CG2 VAL A 4 7.936 3.251 -1.321 1.00 0.00 C ATOM 0 H VAL A 4 5.847 4.065 -2.700 1.00 0.00 H new ATOM 0 HA VAL A 4 7.703 2.285 -3.931 1.00 0.00 H new ATOM 0 HB VAL A 4 6.204 2.003 -1.301 1.00 0.00 H new ATOM 0 HG11 VAL A 4 8.134 0.636 -0.626 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.284 -0.060 -2.026 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.820 0.807 -2.259 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.177 3.073 -0.273 1.00 0.00 H new ATOM 0 HG22 VAL A 4 8.858 3.358 -1.892 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.348 4.164 -1.408 1.00 0.00 H new ATOM 57 N CYS A 5 4.573 1.382 -3.563 1.00 0.00 N ATOM 58 CA CYS A 5 3.558 0.424 -3.959 1.00 0.00 C ATOM 59 C CYS A 5 2.338 1.162 -4.483 1.00 0.00 C ATOM 60 O CYS A 5 2.112 2.324 -4.143 1.00 0.00 O ATOM 61 CB CYS A 5 3.147 -0.454 -2.775 1.00 0.00 C ATOM 62 SG CYS A 5 4.503 -0.848 -1.626 1.00 0.00 S ATOM 0 H CYS A 5 4.210 2.195 -3.066 1.00 0.00 H new ATOM 0 HA CYS A 5 3.972 -0.213 -4.740 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.354 0.050 -2.223 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.728 -1.385 -3.157 1.00 0.00 H new ATOM 67 N GLY A 6 1.557 0.482 -5.303 1.00 0.00 N ATOM 68 CA GLY A 6 0.358 1.077 -5.859 1.00 0.00 C ATOM 69 C GLY A 6 -0.804 0.118 -5.769 1.00 0.00 C ATOM 70 O GLY A 6 -1.617 0.014 -6.684 1.00 0.00 O ATOM 0 H GLY A 6 1.732 -0.479 -5.597 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.120 1.996 -5.323 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.531 1.350 -6.900 1.00 0.00 H new ATOM 74 N GLU A 7 -0.862 -0.592 -4.655 1.00 0.00 N ATOM 75 CA GLU A 7 -1.909 -1.570 -4.415 1.00 0.00 C ATOM 76 C GLU A 7 -2.892 -1.071 -3.362 1.00 0.00 C ATOM 77 O GLU A 7 -2.509 -0.403 -2.394 1.00 0.00 O ATOM 78 CB GLU A 7 -1.287 -2.894 -3.974 1.00 0.00 C ATOM 79 CG GLU A 7 -0.261 -2.740 -2.861 1.00 0.00 C ATOM 80 CD GLU A 7 0.356 -4.058 -2.450 1.00 0.00 C ATOM 81 OE1 GLU A 7 -0.391 -4.959 -2.034 1.00 0.00 O ATOM 82 OE2 GLU A 7 1.595 -4.191 -2.536 1.00 0.00 O ATOM 0 H GLU A 7 -0.188 -0.507 -3.894 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.460 -1.723 -5.343 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.078 -3.564 -3.638 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.812 -3.367 -4.833 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.526 -2.062 -3.190 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.737 -2.280 -1.995 1.00 0.00 H new ATOM 89 N THR A 8 -4.156 -1.396 -3.554 1.00 0.00 N ATOM 90 CA THR A 8 -5.190 -0.998 -2.630 1.00 0.00 C ATOM 91 C THR A 8 -5.373 -2.053 -1.544 1.00 0.00 C ATOM 92 O THR A 8 -5.580 -3.231 -1.832 1.00 0.00 O ATOM 93 CB THR A 8 -6.517 -0.771 -3.367 1.00 0.00 C ATOM 94 OG1 THR A 8 -6.699 -1.780 -4.371 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.560 0.606 -4.011 1.00 0.00 C ATOM 0 H THR A 8 -4.489 -1.940 -4.350 1.00 0.00 H new ATOM 0 HA THR A 8 -4.884 -0.062 -2.163 1.00 0.00 H new ATOM 0 HB THR A 8 -7.323 -0.833 -2.636 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.549 -1.630 -4.836 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.512 0.737 -4.526 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.455 1.371 -3.242 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.744 0.698 -4.728 1.00 0.00 H new ATOM 103 N CYS A 9 -5.307 -1.623 -0.294 1.00 0.00 N ATOM 104 CA CYS A 9 -5.470 -2.526 0.839 1.00 0.00 C ATOM 105 C CYS A 9 -6.943 -2.728 1.148 1.00 0.00 C ATOM 106 O CYS A 9 -7.363 -2.664 2.300 1.00 0.00 O ATOM 107 CB CYS A 9 -4.771 -1.970 2.069 1.00 0.00 C ATOM 108 SG CYS A 9 -4.604 -3.169 3.431 1.00 0.00 S ATOM 0 H CYS A 9 -5.141 -0.650 -0.036 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.022 -3.484 0.574 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.779 -1.619 1.783 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.325 -1.102 2.428 1.00 0.00 H new ATOM 113 N VAL A 10 -7.731 -2.951 0.115 1.00 0.00 N ATOM 114 CA VAL A 10 -9.161 -3.141 0.282 1.00 0.00 C ATOM 115 C VAL A 10 -9.447 -4.393 1.104 1.00 0.00 C ATOM 116 O VAL A 10 -10.336 -4.403 1.955 1.00 0.00 O ATOM 117 CB VAL A 10 -9.890 -3.230 -1.077 1.00 0.00 C ATOM 118 CG1 VAL A 10 -11.395 -3.362 -0.881 1.00 0.00 C ATOM 119 CG2 VAL A 10 -9.567 -2.016 -1.937 1.00 0.00 C ATOM 0 H VAL A 10 -7.406 -3.005 -0.850 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.540 -2.268 0.814 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.537 -4.123 -1.593 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -11.885 -3.423 -1.853 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -11.610 -4.265 -0.309 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -11.769 -2.493 -0.340 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -10.089 -2.096 -2.890 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -9.888 -1.110 -1.423 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -8.492 -1.971 -2.115 1.00 0.00 H new ATOM 129 N GLY A 11 -8.676 -5.438 0.847 1.00 0.00 N ATOM 130 CA GLY A 11 -8.845 -6.685 1.570 1.00 0.00 C ATOM 131 C GLY A 11 -8.006 -6.755 2.834 1.00 0.00 C ATOM 132 O GLY A 11 -7.723 -7.844 3.329 1.00 0.00 O ATOM 0 H GLY A 11 -7.933 -5.447 0.148 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -9.896 -6.808 1.831 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.579 -7.516 0.917 1.00 0.00 H new ATOM 136 N GLY A 12 -7.622 -5.593 3.357 1.00 0.00 N ATOM 137 CA GLY A 12 -6.826 -5.537 4.574 1.00 0.00 C ATOM 138 C GLY A 12 -5.500 -6.269 4.458 1.00 0.00 C ATOM 139 O GLY A 12 -5.066 -6.935 5.397 1.00 0.00 O ATOM 0 H GLY A 12 -7.849 -4.683 2.957 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.637 -4.494 4.828 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.400 -5.966 5.395 1.00 0.00 H new ATOM 143 N THR A 13 -4.852 -6.144 3.308 1.00 0.00 N ATOM 144 CA THR A 13 -3.576 -6.791 3.084 1.00 0.00 C ATOM 145 C THR A 13 -2.741 -6.014 2.071 1.00 0.00 C ATOM 146 O THR A 13 -3.277 -5.252 1.264 1.00 0.00 O ATOM 147 CB THR A 13 -3.769 -8.250 2.611 1.00 0.00 C ATOM 148 OG1 THR A 13 -2.513 -8.941 2.595 1.00 0.00 O ATOM 149 CG2 THR A 13 -4.405 -8.307 1.229 1.00 0.00 C ATOM 0 H THR A 13 -5.194 -5.598 2.517 1.00 0.00 H new ATOM 0 HA THR A 13 -3.042 -6.805 4.034 1.00 0.00 H new ATOM 0 HB THR A 13 -4.441 -8.739 3.317 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.651 -9.864 2.295 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.526 -9.347 0.927 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.380 -7.821 1.257 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.764 -7.793 0.512 1.00 0.00 H new ATOM 157 N CYS A 14 -1.437 -6.234 2.118 1.00 0.00 N ATOM 158 CA CYS A 14 -0.495 -5.592 1.207 1.00 0.00 C ATOM 159 C CYS A 14 0.558 -6.612 0.794 1.00 0.00 C ATOM 160 O CYS A 14 1.107 -7.323 1.638 1.00 0.00 O ATOM 161 CB CYS A 14 0.174 -4.376 1.863 1.00 0.00 C ATOM 162 SG CYS A 14 -0.977 -3.039 2.344 1.00 0.00 S ATOM 0 H CYS A 14 -0.998 -6.864 2.790 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.036 -5.235 0.330 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.713 -4.709 2.750 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.914 -3.970 1.174 1.00 0.00 H new ATOM 167 N ASN A 15 0.812 -6.708 -0.501 1.00 0.00 N ATOM 168 CA ASN A 15 1.771 -7.669 -1.028 1.00 0.00 C ATOM 169 C ASN A 15 3.203 -7.148 -0.943 1.00 0.00 C ATOM 170 O ASN A 15 4.106 -7.881 -0.536 1.00 0.00 O ATOM 171 CB ASN A 15 1.423 -8.015 -2.483 1.00 0.00 C ATOM 172 CG ASN A 15 2.163 -9.237 -3.020 1.00 0.00 C ATOM 173 OD1 ASN A 15 2.979 -9.875 -2.191 1.00 0.00 O flip ATOM 174 ND2 ASN A 15 1.995 -9.613 -4.178 1.00 0.00 N flip ATOM 0 H ASN A 15 0.365 -6.129 -1.212 1.00 0.00 H new ATOM 0 HA ASN A 15 1.709 -8.568 -0.414 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.350 -8.190 -2.558 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.651 -7.157 -3.115 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.361 -9.103 -4.793 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.489 -10.435 -4.524 1.00 0.00 H new ATOM 181 N THR A 16 3.418 -5.904 -1.352 1.00 0.00 N ATOM 182 CA THR A 16 4.754 -5.321 -1.345 1.00 0.00 C ATOM 183 C THR A 16 5.265 -5.051 0.076 1.00 0.00 C ATOM 184 O THR A 16 4.742 -4.185 0.804 1.00 0.00 O ATOM 185 CB THR A 16 4.795 -4.021 -2.165 1.00 0.00 C ATOM 186 OG1 THR A 16 4.056 -4.189 -3.382 1.00 0.00 O ATOM 187 CG2 THR A 16 6.231 -3.635 -2.494 1.00 0.00 C ATOM 0 H THR A 16 2.686 -5.280 -1.692 1.00 0.00 H new ATOM 0 HA THR A 16 5.413 -6.057 -1.805 1.00 0.00 H new ATOM 0 HB THR A 16 4.346 -3.226 -1.569 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.097 -4.111 -3.196 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.236 -2.712 -3.074 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.788 -3.485 -1.569 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.698 -4.431 -3.074 1.00 0.00 H new ATOM 195 N PRO A 17 6.318 -5.783 0.484 1.00 0.00 N ATOM 196 CA PRO A 17 6.921 -5.628 1.803 1.00 0.00 C ATOM 197 C PRO A 17 7.467 -4.229 1.997 1.00 0.00 C ATOM 198 O PRO A 17 8.212 -3.714 1.164 1.00 0.00 O ATOM 199 CB PRO A 17 8.052 -6.665 1.826 1.00 0.00 C ATOM 200 CG PRO A 17 7.733 -7.611 0.719 1.00 0.00 C ATOM 201 CD PRO A 17 7.010 -6.802 -0.318 1.00 0.00 C ATOM 0 HA PRO A 17 6.199 -5.778 2.606 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.023 -6.193 1.674 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.095 -7.181 2.785 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.641 -8.051 0.308 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.113 -8.434 1.075 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.699 -6.354 -1.033 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.309 -7.411 -0.889 1.00 0.00 H new ATOM 209 N GLY A 18 7.060 -3.609 3.083 1.00 0.00 N ATOM 210 CA GLY A 18 7.478 -2.262 3.357 1.00 0.00 C ATOM 211 C GLY A 18 6.287 -1.342 3.362 1.00 0.00 C ATOM 212 O GLY A 18 6.292 -0.303 4.026 1.00 0.00 O ATOM 0 H GLY A 18 6.443 -4.018 3.785 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.984 -2.219 4.321 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.196 -1.936 2.605 1.00 0.00 H new ATOM 216 N CYS A 19 5.247 -1.728 2.630 1.00 0.00 N ATOM 217 CA CYS A 19 4.043 -0.922 2.581 1.00 0.00 C ATOM 218 C CYS A 19 3.071 -1.326 3.685 1.00 0.00 C ATOM 219 O CYS A 19 2.770 -2.504 3.873 1.00 0.00 O ATOM 220 CB CYS A 19 3.388 -0.993 1.202 1.00 0.00 C ATOM 221 SG CYS A 19 4.062 0.231 0.030 1.00 0.00 S ATOM 0 H CYS A 19 5.217 -2.581 2.072 1.00 0.00 H new ATOM 0 HA CYS A 19 4.325 0.117 2.754 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.524 -1.994 0.792 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.315 -0.835 1.307 1.00 0.00 H new ATOM 226 N THR A 20 2.596 -0.330 4.418 1.00 0.00 N ATOM 227 CA THR A 20 1.666 -0.544 5.513 1.00 0.00 C ATOM 228 C THR A 20 0.238 -0.318 5.037 1.00 0.00 C ATOM 229 O THR A 20 -0.005 0.511 4.165 1.00 0.00 O ATOM 230 CB THR A 20 1.976 0.409 6.679 1.00 0.00 C ATOM 231 OG1 THR A 20 3.394 0.525 6.834 1.00 0.00 O ATOM 232 CG2 THR A 20 1.365 -0.099 7.978 1.00 0.00 C ATOM 0 H THR A 20 2.845 0.648 4.269 1.00 0.00 H new ATOM 0 HA THR A 20 1.774 -1.572 5.859 1.00 0.00 H new ATOM 0 HB THR A 20 1.543 1.383 6.452 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.593 1.134 7.576 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.600 0.594 8.786 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.283 -0.173 7.867 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.774 -1.082 8.213 1.00 0.00 H new ATOM 240 N CYS A 21 -0.700 -1.057 5.595 1.00 0.00 N ATOM 241 CA CYS A 21 -2.087 -0.918 5.196 1.00 0.00 C ATOM 242 C CYS A 21 -2.687 0.386 5.709 1.00 0.00 C ATOM 243 O CYS A 21 -2.640 0.683 6.900 1.00 0.00 O ATOM 244 CB CYS A 21 -2.919 -2.095 5.696 1.00 0.00 C ATOM 245 SG CYS A 21 -4.649 -2.058 5.126 1.00 0.00 S ATOM 0 H CYS A 21 -0.530 -1.754 6.320 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.107 -0.904 4.106 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.455 -3.024 5.364 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.904 -2.103 6.786 1.00 0.00 H new ATOM 250 N SER A 22 -3.271 1.137 4.794 1.00 0.00 N ATOM 251 CA SER A 22 -3.920 2.394 5.105 1.00 0.00 C ATOM 252 C SER A 22 -5.226 2.422 4.328 1.00 0.00 C ATOM 253 O SER A 22 -5.392 3.213 3.397 1.00 0.00 O ATOM 254 CB SER A 22 -3.019 3.577 4.728 1.00 0.00 C ATOM 255 OG SER A 22 -3.585 4.811 5.134 1.00 0.00 O ATOM 0 H SER A 22 -3.308 0.888 3.806 1.00 0.00 H new ATOM 0 HA SER A 22 -4.114 2.480 6.174 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.041 3.454 5.193 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.860 3.586 3.650 1.00 0.00 H new ATOM 0 HG SER A 22 -2.986 5.544 4.881 1.00 0.00 H new ATOM 261 N TRP A 23 -6.107 1.487 4.696 1.00 0.00 N ATOM 262 CA TRP A 23 -7.408 1.279 4.053 1.00 0.00 C ATOM 263 C TRP A 23 -7.990 2.559 3.452 1.00 0.00 C ATOM 264 O TRP A 23 -8.073 3.592 4.119 1.00 0.00 O ATOM 265 CB TRP A 23 -8.398 0.694 5.060 1.00 0.00 C ATOM 266 CG TRP A 23 -9.503 -0.098 4.425 1.00 0.00 C ATOM 267 CD1 TRP A 23 -9.437 -1.396 4.008 1.00 0.00 C ATOM 268 CD2 TRP A 23 -10.826 0.356 4.117 1.00 0.00 C ATOM 269 NE1 TRP A 23 -10.640 -1.780 3.468 1.00 0.00 N ATOM 270 CE2 TRP A 23 -11.510 -0.723 3.522 1.00 0.00 C ATOM 271 CE3 TRP A 23 -11.501 1.567 4.290 1.00 0.00 C ATOM 272 CZ2 TRP A 23 -12.833 -0.624 3.101 1.00 0.00 C ATOM 273 CZ3 TRP A 23 -12.815 1.664 3.870 1.00 0.00 C ATOM 274 CH2 TRP A 23 -13.468 0.574 3.282 1.00 0.00 C ATOM 0 H TRP A 23 -5.932 0.840 5.465 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.244 0.583 3.231 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.858 0.054 5.758 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.833 1.506 5.643 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.566 -2.029 4.091 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.851 -2.703 3.088 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -11.005 2.412 4.744 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.340 -1.463 2.648 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.346 2.596 3.998 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.495 0.681 2.965 1.00 0.00 H new ATOM 285 N PRO A 24 -8.391 2.503 2.173 1.00 0.00 N ATOM 286 CA PRO A 24 -8.312 1.300 1.353 1.00 0.00 C ATOM 287 C PRO A 24 -7.073 1.241 0.448 1.00 0.00 C ATOM 288 O PRO A 24 -7.147 0.719 -0.663 1.00 0.00 O ATOM 289 CB PRO A 24 -9.574 1.436 0.506 1.00 0.00 C ATOM 290 CG PRO A 24 -9.763 2.913 0.321 1.00 0.00 C ATOM 291 CD PRO A 24 -8.979 3.612 1.413 1.00 0.00 C ATOM 0 HA PRO A 24 -8.235 0.394 1.955 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.462 0.930 -0.453 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.434 0.988 1.004 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.412 3.224 -0.663 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.819 3.175 0.380 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.212 4.267 1.000 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.624 4.230 2.038 1.00 0.00 H new ATOM 299 N VAL A 25 -5.939 1.772 0.902 1.00 0.00 N ATOM 300 CA VAL A 25 -4.715 1.766 0.086 1.00 0.00 C ATOM 301 C VAL A 25 -3.464 1.488 0.918 1.00 0.00 C ATOM 302 O VAL A 25 -3.375 1.879 2.075 1.00 0.00 O ATOM 303 CB VAL A 25 -4.515 3.105 -0.666 1.00 0.00 C ATOM 304 CG1 VAL A 25 -5.566 3.295 -1.747 1.00 0.00 C ATOM 305 CG2 VAL A 25 -4.533 4.281 0.303 1.00 0.00 C ATOM 0 H VAL A 25 -5.837 2.208 1.818 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.851 0.960 -0.635 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.538 3.067 -1.147 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.397 4.244 -2.256 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.498 2.480 -2.468 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.557 3.297 -1.294 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.391 5.210 -0.249 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.491 4.310 0.822 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.730 4.165 1.031 1.00 0.00 H new ATOM 315 N CYS A 26 -2.490 0.817 0.323 1.00 0.00 N ATOM 316 CA CYS A 26 -1.243 0.527 1.019 1.00 0.00 C ATOM 317 C CYS A 26 -0.317 1.741 0.954 1.00 0.00 C ATOM 318 O CYS A 26 -0.001 2.229 -0.131 1.00 0.00 O ATOM 319 CB CYS A 26 -0.566 -0.709 0.423 1.00 0.00 C ATOM 320 SG CYS A 26 -1.561 -2.229 0.573 1.00 0.00 S ATOM 0 H CYS A 26 -2.536 0.465 -0.633 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.464 0.314 2.065 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.355 -0.525 -0.630 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.393 -0.862 0.918 1.00 0.00 H new ATOM 325 N THR A 27 0.108 2.225 2.110 1.00 0.00 N ATOM 326 CA THR A 27 0.989 3.380 2.178 1.00 0.00 C ATOM 327 C THR A 27 2.429 2.931 2.423 1.00 0.00 C ATOM 328 O THR A 27 2.693 1.744 2.583 1.00 0.00 O ATOM 329 CB THR A 27 0.542 4.366 3.283 1.00 0.00 C ATOM 330 OG1 THR A 27 1.272 5.596 3.180 1.00 0.00 O ATOM 331 CG2 THR A 27 0.741 3.767 4.669 1.00 0.00 C ATOM 0 H THR A 27 -0.144 1.834 3.018 1.00 0.00 H new ATOM 0 HA THR A 27 0.934 3.900 1.222 1.00 0.00 H new ATOM 0 HB THR A 27 -0.520 4.564 3.141 1.00 0.00 H new ATOM 0 HG1 THR A 27 0.978 6.211 3.884 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.418 4.483 5.425 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.152 2.854 4.759 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.796 3.534 4.817 1.00 0.00 H new ATOM 339 N ARG A 28 3.349 3.880 2.474 1.00 0.00 N ATOM 340 CA ARG A 28 4.745 3.571 2.718 1.00 0.00 C ATOM 341 C ARG A 28 5.050 3.755 4.195 1.00 0.00 C ATOM 342 O ARG A 28 4.625 4.738 4.804 1.00 0.00 O ATOM 343 CB ARG A 28 5.658 4.460 1.860 1.00 0.00 C ATOM 344 CG ARG A 28 5.689 5.922 2.288 1.00 0.00 C ATOM 345 CD ARG A 28 6.545 6.763 1.358 1.00 0.00 C ATOM 346 NE ARG A 28 5.853 7.079 0.107 1.00 0.00 N ATOM 347 CZ ARG A 28 6.410 7.742 -0.908 1.00 0.00 C ATOM 348 NH1 ARG A 28 7.686 8.110 -0.845 1.00 0.00 N ATOM 349 NH2 ARG A 28 5.687 8.034 -1.985 1.00 0.00 N ATOM 0 H ARG A 28 3.152 4.873 2.349 1.00 0.00 H new ATOM 0 HA ARG A 28 4.935 2.535 2.439 1.00 0.00 H new ATOM 0 HB2 ARG A 28 6.672 4.061 1.895 1.00 0.00 H new ATOM 0 HB3 ARG A 28 5.330 4.404 0.822 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.673 6.318 2.305 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.076 5.995 3.304 1.00 0.00 H new ATOM 0 HD2 ARG A 28 6.824 7.689 1.861 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.469 6.230 1.136 1.00 0.00 H new ATOM 0 HE ARG A 28 4.885 6.773 0.005 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.241 7.886 -0.019 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.110 8.617 -1.622 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.708 7.751 -2.034 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.111 8.541 -2.762 1.00 0.00 H new ATOM 363 N ASN A 29 5.767 2.812 4.775 1.00 0.00 N ATOM 364 CA ASN A 29 6.102 2.897 6.188 1.00 0.00 C ATOM 365 C ASN A 29 7.190 3.939 6.424 1.00 0.00 C ATOM 366 O ASN A 29 8.051 4.151 5.565 1.00 0.00 O ATOM 367 CB ASN A 29 6.554 1.537 6.725 1.00 0.00 C ATOM 368 CG ASN A 29 7.039 1.609 8.163 1.00 0.00 C ATOM 369 OD1 ASN A 29 6.313 2.033 9.056 1.00 0.00 O ATOM 370 ND2 ASN A 29 8.275 1.191 8.393 1.00 0.00 N ATOM 0 H ASN A 29 6.127 1.985 4.298 1.00 0.00 H new ATOM 0 HA ASN A 29 5.204 3.201 6.725 1.00 0.00 H new ATOM 0 HB2 ASN A 29 5.726 0.831 6.660 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.354 1.149 6.094 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.654 1.215 9.340 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.848 0.845 7.623 1.00 0.00 H new TER 377 ASN A 29