USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 184 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 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 22 SER OG : rot 40:sc= 2.34 USER MOD Set 1.2: A 27 THR OG1 : rot -87:sc= 1.29 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.37 (180deg=-0.37) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00282 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0208 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0336 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -88:sc= 0.642 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN :FLIP amide:sc=-0.00967 F(o=-1.7!,f=-0.0097) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.130 8.100 1.332 1.00 0.00 N ATOM 2 CA GLY A 1 3.136 9.019 0.817 1.00 0.00 C ATOM 3 C GLY A 1 2.868 8.853 -0.670 1.00 0.00 C ATOM 4 O GLY A 1 1.750 9.087 -1.127 1.00 0.00 O ATOM 0 H2 GLY A 1 4.264 8.268 2.350 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.204 8.877 1.364 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.465 10.041 1.007 1.00 0.00 H new ATOM 8 N VAL A 2 3.879 8.459 -1.438 1.00 0.00 N ATOM 9 CA VAL A 2 3.698 8.291 -2.876 1.00 0.00 C ATOM 10 C VAL A 2 3.293 6.852 -3.223 1.00 0.00 C ATOM 11 O VAL A 2 3.939 5.884 -2.816 1.00 0.00 O ATOM 12 CB VAL A 2 4.956 8.730 -3.668 1.00 0.00 C ATOM 13 CG1 VAL A 2 6.169 7.881 -3.328 1.00 0.00 C ATOM 14 CG2 VAL A 2 4.686 8.723 -5.164 1.00 0.00 C ATOM 0 H VAL A 2 4.818 8.253 -1.096 1.00 0.00 H new ATOM 0 HA VAL A 2 2.881 8.947 -3.178 1.00 0.00 H new ATOM 0 HB VAL A 2 5.186 9.752 -3.367 1.00 0.00 H new ATOM 0 HG11 VAL A 2 7.027 8.224 -3.906 1.00 0.00 H new ATOM 0 HG12 VAL A 2 6.389 7.970 -2.264 1.00 0.00 H new ATOM 0 HG13 VAL A 2 5.963 6.838 -3.569 1.00 0.00 H new ATOM 0 HG21 VAL A 2 5.584 9.035 -5.697 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.408 7.717 -5.479 1.00 0.00 H new ATOM 0 HG23 VAL A 2 3.872 9.412 -5.390 1.00 0.00 H new ATOM 24 N PRO A 3 2.182 6.690 -3.955 1.00 0.00 N ATOM 25 CA PRO A 3 1.656 5.375 -4.327 1.00 0.00 C ATOM 26 C PRO A 3 2.378 4.709 -5.497 1.00 0.00 C ATOM 27 O PRO A 3 1.743 4.287 -6.462 1.00 0.00 O ATOM 28 CB PRO A 3 0.205 5.677 -4.698 1.00 0.00 C ATOM 29 CG PRO A 3 0.230 7.076 -5.207 1.00 0.00 C ATOM 30 CD PRO A 3 1.319 7.785 -4.443 1.00 0.00 C ATOM 0 HA PRO A 3 1.783 4.663 -3.512 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.162 4.986 -5.457 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.453 5.581 -3.834 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.430 7.096 -6.278 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.733 7.563 -5.053 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.871 8.474 -5.082 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.912 8.371 -3.619 1.00 0.00 H new ATOM 38 N ILE A 4 3.694 4.575 -5.400 1.00 0.00 N ATOM 39 CA ILE A 4 4.456 3.914 -6.467 1.00 0.00 C ATOM 40 C ILE A 4 4.517 2.408 -6.213 1.00 0.00 C ATOM 41 O ILE A 4 5.329 1.692 -6.793 1.00 0.00 O ATOM 42 CB ILE A 4 5.903 4.458 -6.633 1.00 0.00 C ATOM 43 CG1 ILE A 4 6.837 3.992 -5.498 1.00 0.00 C ATOM 44 CG2 ILE A 4 5.897 5.973 -6.734 1.00 0.00 C ATOM 45 CD1 ILE A 4 6.502 4.541 -4.131 1.00 0.00 C ATOM 0 H ILE A 4 4.253 4.905 -4.613 1.00 0.00 H new ATOM 0 HA ILE A 4 3.924 4.132 -7.393 1.00 0.00 H new ATOM 0 HB ILE A 4 6.296 4.045 -7.562 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.813 2.903 -5.452 1.00 0.00 H new ATOM 0 HG13 ILE A 4 7.859 4.278 -5.748 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.919 6.334 -6.850 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.305 6.278 -7.597 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.463 6.396 -5.828 1.00 0.00 H new ATOM 0 HD11 ILE A 4 7.214 4.157 -3.400 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.556 5.629 -4.153 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.494 4.233 -3.852 1.00 0.00 H new ATOM 57 N CYS A 5 3.642 1.944 -5.335 1.00 0.00 N ATOM 58 CA CYS A 5 3.574 0.538 -4.979 1.00 0.00 C ATOM 59 C CYS A 5 2.626 -0.200 -5.919 1.00 0.00 C ATOM 60 O CYS A 5 2.875 -1.340 -6.299 1.00 0.00 O ATOM 61 CB CYS A 5 3.105 0.401 -3.532 1.00 0.00 C ATOM 62 SG CYS A 5 3.838 1.641 -2.414 1.00 0.00 S ATOM 0 H CYS A 5 2.962 2.530 -4.851 1.00 0.00 H new ATOM 0 HA CYS A 5 4.565 0.094 -5.076 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.019 0.490 -3.500 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.354 -0.596 -3.170 1.00 0.00 H new ATOM 67 N GLY A 6 1.544 0.475 -6.294 1.00 0.00 N ATOM 68 CA GLY A 6 0.568 -0.110 -7.193 1.00 0.00 C ATOM 69 C GLY A 6 -0.204 -1.255 -6.564 1.00 0.00 C ATOM 70 O GLY A 6 -0.565 -2.212 -7.245 1.00 0.00 O ATOM 0 H GLY A 6 1.326 1.423 -5.988 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.133 0.662 -7.512 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.076 -0.469 -8.088 1.00 0.00 H new ATOM 74 N GLU A 7 -0.475 -1.148 -5.270 1.00 0.00 N ATOM 75 CA GLU A 7 -1.219 -2.176 -4.565 1.00 0.00 C ATOM 76 C GLU A 7 -2.359 -1.564 -3.773 1.00 0.00 C ATOM 77 O GLU A 7 -2.217 -0.483 -3.193 1.00 0.00 O ATOM 78 CB GLU A 7 -0.331 -2.960 -3.596 1.00 0.00 C ATOM 79 CG GLU A 7 0.780 -3.759 -4.250 1.00 0.00 C ATOM 80 CD GLU A 7 1.414 -4.734 -3.278 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.782 -4.308 -2.158 1.00 0.00 O ATOM 82 OE2 GLU A 7 1.547 -5.922 -3.623 1.00 0.00 O ATOM 0 H GLU A 7 -0.190 -0.359 -4.690 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.606 -2.856 -5.324 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.113 -2.261 -2.887 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.959 -3.641 -3.021 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.381 -4.305 -5.105 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.541 -3.079 -4.632 1.00 0.00 H new ATOM 89 N THR A 8 -3.468 -2.271 -3.722 1.00 0.00 N ATOM 90 CA THR A 8 -4.615 -1.834 -2.969 1.00 0.00 C ATOM 91 C THR A 8 -4.701 -2.649 -1.687 1.00 0.00 C ATOM 92 O THR A 8 -4.603 -3.874 -1.714 1.00 0.00 O ATOM 93 CB THR A 8 -5.910 -1.983 -3.780 1.00 0.00 C ATOM 94 OG1 THR A 8 -5.874 -3.193 -4.549 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.115 -0.792 -4.704 1.00 0.00 C ATOM 0 H THR A 8 -3.596 -3.162 -4.202 1.00 0.00 H new ATOM 0 HA THR A 8 -4.498 -0.776 -2.733 1.00 0.00 H new ATOM 0 HB THR A 8 -6.745 -2.024 -3.080 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.705 -3.280 -5.061 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.039 -0.923 -5.267 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.177 0.121 -4.112 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.276 -0.720 -5.396 1.00 0.00 H new ATOM 103 N CYS A 9 -4.865 -1.979 -0.565 1.00 0.00 N ATOM 104 CA CYS A 9 -4.937 -2.671 0.704 1.00 0.00 C ATOM 105 C CYS A 9 -6.356 -2.672 1.244 1.00 0.00 C ATOM 106 O CYS A 9 -6.623 -2.188 2.341 1.00 0.00 O ATOM 107 CB CYS A 9 -3.952 -2.076 1.718 1.00 0.00 C ATOM 108 SG CYS A 9 -4.240 -0.332 2.160 1.00 0.00 S ATOM 0 H CYS A 9 -4.950 -0.964 -0.506 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.646 -3.708 0.536 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.989 -2.674 2.628 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.943 -2.169 1.316 1.00 0.00 H new ATOM 113 N THR A 10 -7.267 -3.237 0.462 1.00 0.00 N ATOM 114 CA THR A 10 -8.664 -3.323 0.848 1.00 0.00 C ATOM 115 C THR A 10 -8.823 -4.048 2.183 1.00 0.00 C ATOM 116 O THR A 10 -9.630 -3.654 3.023 1.00 0.00 O ATOM 117 CB THR A 10 -9.481 -4.041 -0.239 1.00 0.00 C ATOM 118 OG1 THR A 10 -8.715 -5.129 -0.773 1.00 0.00 O ATOM 119 CG2 THR A 10 -9.859 -3.080 -1.357 1.00 0.00 C ATOM 0 H THR A 10 -7.058 -3.644 -0.449 1.00 0.00 H new ATOM 0 HA THR A 10 -9.041 -2.306 0.962 1.00 0.00 H new ATOM 0 HB THR A 10 -10.398 -4.422 0.210 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.236 -5.588 -1.465 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.436 -3.611 -2.114 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.458 -2.265 -0.950 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.954 -2.674 -1.809 1.00 0.00 H new ATOM 127 N LEU A 11 -8.031 -5.098 2.376 1.00 0.00 N ATOM 128 CA LEU A 11 -8.068 -5.871 3.614 1.00 0.00 C ATOM 129 C LEU A 11 -6.989 -5.392 4.588 1.00 0.00 C ATOM 130 O LEU A 11 -6.611 -6.114 5.506 1.00 0.00 O ATOM 131 CB LEU A 11 -7.883 -7.371 3.334 1.00 0.00 C ATOM 132 CG LEU A 11 -9.083 -8.097 2.709 1.00 0.00 C ATOM 133 CD1 LEU A 11 -10.360 -7.790 3.474 1.00 0.00 C ATOM 134 CD2 LEU A 11 -9.236 -7.741 1.237 1.00 0.00 C ATOM 0 H LEU A 11 -7.355 -5.434 1.690 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.047 -5.717 4.067 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.026 -7.493 2.672 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.634 -7.866 4.272 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.895 -9.169 2.776 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -11.196 -8.316 3.012 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.252 -8.117 4.508 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.549 -6.717 3.451 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.094 -8.270 0.822 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.389 -6.667 1.137 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.335 -8.031 0.697 1.00 0.00 H new ATOM 146 N GLY A 12 -6.510 -4.168 4.384 1.00 0.00 N ATOM 147 CA GLY A 12 -5.491 -3.605 5.253 1.00 0.00 C ATOM 148 C GLY A 12 -4.186 -4.383 5.219 1.00 0.00 C ATOM 149 O GLY A 12 -3.623 -4.708 6.261 1.00 0.00 O ATOM 0 H GLY A 12 -6.811 -3.553 3.628 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.300 -2.573 4.959 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.867 -3.581 6.276 1.00 0.00 H new ATOM 153 N THR A 13 -3.704 -4.688 4.022 1.00 0.00 N ATOM 154 CA THR A 13 -2.462 -5.436 3.871 1.00 0.00 C ATOM 155 C THR A 13 -1.740 -5.032 2.585 1.00 0.00 C ATOM 156 O THR A 13 -2.362 -4.900 1.533 1.00 0.00 O ATOM 157 CB THR A 13 -2.730 -6.958 3.848 1.00 0.00 C ATOM 158 OG1 THR A 13 -3.495 -7.340 4.996 1.00 0.00 O ATOM 159 CG2 THR A 13 -1.427 -7.746 3.826 1.00 0.00 C ATOM 0 H THR A 13 -4.152 -4.430 3.143 1.00 0.00 H new ATOM 0 HA THR A 13 -1.832 -5.200 4.728 1.00 0.00 H new ATOM 0 HB THR A 13 -3.289 -7.185 2.940 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.661 -8.306 4.972 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.648 -8.813 3.810 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.856 -7.480 2.936 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.844 -7.509 4.716 1.00 0.00 H new ATOM 167 N CYS A 14 -0.429 -4.841 2.684 1.00 0.00 N ATOM 168 CA CYS A 14 0.394 -4.462 1.541 1.00 0.00 C ATOM 169 C CYS A 14 1.598 -5.381 1.451 1.00 0.00 C ATOM 170 O CYS A 14 2.218 -5.698 2.468 1.00 0.00 O ATOM 171 CB CYS A 14 0.864 -3.013 1.667 1.00 0.00 C ATOM 172 SG CYS A 14 -0.482 -1.803 1.882 1.00 0.00 S ATOM 0 H CYS A 14 0.092 -4.944 3.555 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.208 -4.554 0.637 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.544 -2.937 2.515 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.434 -2.750 0.776 1.00 0.00 H new ATOM 177 N TYR A 15 1.926 -5.808 0.243 1.00 0.00 N ATOM 178 CA TYR A 15 3.056 -6.685 0.025 1.00 0.00 C ATOM 179 C TYR A 15 4.309 -5.858 -0.215 1.00 0.00 C ATOM 180 O TYR A 15 5.425 -6.285 0.085 1.00 0.00 O ATOM 181 CB TYR A 15 2.800 -7.611 -1.165 1.00 0.00 C ATOM 182 CG TYR A 15 1.651 -8.580 -0.968 1.00 0.00 C ATOM 183 CD1 TYR A 15 0.345 -8.130 -0.803 1.00 0.00 C ATOM 184 CD2 TYR A 15 1.875 -9.952 -0.957 1.00 0.00 C ATOM 185 CE1 TYR A 15 -0.700 -9.016 -0.632 1.00 0.00 C ATOM 186 CE2 TYR A 15 0.833 -10.845 -0.787 1.00 0.00 C ATOM 187 CZ TYR A 15 -0.451 -10.371 -0.623 1.00 0.00 C ATOM 188 OH TYR A 15 -1.491 -11.257 -0.452 1.00 0.00 O ATOM 0 H TYR A 15 1.419 -5.557 -0.606 1.00 0.00 H new ATOM 0 HA TYR A 15 3.197 -7.301 0.913 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.599 -7.003 -2.047 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.707 -8.179 -1.370 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.145 -7.069 -0.809 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.880 -10.327 -1.083 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.708 -8.649 -0.506 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.024 -11.908 -0.783 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.146 -12.174 -0.471 1.00 0.00 H new ATOM 198 N THR A 16 4.110 -4.669 -0.767 1.00 0.00 N ATOM 199 CA THR A 16 5.192 -3.772 -1.064 1.00 0.00 C ATOM 200 C THR A 16 5.821 -3.204 0.208 1.00 0.00 C ATOM 201 O THR A 16 5.240 -2.355 0.890 1.00 0.00 O ATOM 202 CB THR A 16 4.687 -2.633 -1.959 1.00 0.00 C ATOM 203 OG1 THR A 16 3.319 -2.325 -1.650 1.00 0.00 O ATOM 204 CG2 THR A 16 4.819 -2.995 -3.431 1.00 0.00 C ATOM 0 H THR A 16 3.189 -4.309 -1.018 1.00 0.00 H new ATOM 0 HA THR A 16 5.964 -4.335 -1.588 1.00 0.00 H new ATOM 0 HB THR A 16 5.303 -1.755 -1.765 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.727 -2.898 -2.181 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.454 -2.170 -4.043 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.866 -3.185 -3.666 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.232 -3.889 -3.640 1.00 0.00 H new ATOM 212 N ALA A 17 7.021 -3.683 0.518 1.00 0.00 N ATOM 213 CA ALA A 17 7.745 -3.239 1.699 1.00 0.00 C ATOM 214 C ALA A 17 7.955 -1.730 1.672 1.00 0.00 C ATOM 215 O ALA A 17 8.305 -1.158 0.634 1.00 0.00 O ATOM 216 CB ALA A 17 9.080 -3.960 1.799 1.00 0.00 C ATOM 0 H ALA A 17 7.513 -4.383 -0.037 1.00 0.00 H new ATOM 0 HA ALA A 17 7.149 -3.482 2.578 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.612 -3.619 2.687 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.909 -5.034 1.869 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.677 -3.744 0.913 1.00 0.00 H new ATOM 222 N GLY A 18 7.727 -1.090 2.809 1.00 0.00 N ATOM 223 CA GLY A 18 7.886 0.346 2.898 1.00 0.00 C ATOM 224 C GLY A 18 6.609 1.094 2.570 1.00 0.00 C ATOM 225 O GLY A 18 6.498 2.290 2.844 1.00 0.00 O ATOM 0 H GLY A 18 7.433 -1.542 3.675 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.210 0.611 3.905 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.675 0.664 2.216 1.00 0.00 H new ATOM 229 N CYS A 19 5.646 0.401 1.978 1.00 0.00 N ATOM 230 CA CYS A 19 4.383 1.023 1.618 1.00 0.00 C ATOM 231 C CYS A 19 3.377 0.917 2.758 1.00 0.00 C ATOM 232 O CYS A 19 3.124 -0.168 3.283 1.00 0.00 O ATOM 233 CB CYS A 19 3.824 0.383 0.347 1.00 0.00 C ATOM 234 SG CYS A 19 4.925 0.546 -1.097 1.00 0.00 S ATOM 0 H CYS A 19 5.716 -0.588 1.738 1.00 0.00 H new ATOM 0 HA CYS A 19 4.564 2.081 1.428 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.638 -0.675 0.534 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.862 0.839 0.113 1.00 0.00 H new ATOM 239 N SER A 20 2.804 2.051 3.128 1.00 0.00 N ATOM 240 CA SER A 20 1.817 2.109 4.190 1.00 0.00 C ATOM 241 C SER A 20 0.429 1.900 3.600 1.00 0.00 C ATOM 242 O SER A 20 0.200 2.188 2.424 1.00 0.00 O ATOM 243 CB SER A 20 1.898 3.455 4.915 1.00 0.00 C ATOM 244 OG SER A 20 1.077 3.469 6.070 1.00 0.00 O ATOM 0 H SER A 20 3.010 2.954 2.701 1.00 0.00 H new ATOM 0 HA SER A 20 2.017 1.321 4.915 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.931 3.656 5.198 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.592 4.253 4.239 1.00 0.00 H new ATOM 0 HG SER A 20 1.150 4.340 6.513 1.00 0.00 H new ATOM 250 N CYS A 21 -0.491 1.393 4.401 1.00 0.00 N ATOM 251 CA CYS A 21 -1.839 1.146 3.923 1.00 0.00 C ATOM 252 C CYS A 21 -2.732 2.365 4.099 1.00 0.00 C ATOM 253 O CYS A 21 -3.443 2.498 5.097 1.00 0.00 O ATOM 254 CB CYS A 21 -2.461 -0.059 4.633 1.00 0.00 C ATOM 255 SG CYS A 21 -4.209 -0.366 4.192 1.00 0.00 S ATOM 0 H CYS A 21 -0.331 1.146 5.378 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.763 0.930 2.857 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.876 -0.948 4.396 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.390 0.091 5.710 1.00 0.00 H new ATOM 260 N SER A 22 -2.737 3.225 3.097 1.00 0.00 N ATOM 261 CA SER A 22 -3.596 4.388 3.102 1.00 0.00 C ATOM 262 C SER A 22 -4.905 3.966 2.452 1.00 0.00 C ATOM 263 O SER A 22 -5.195 4.335 1.312 1.00 0.00 O ATOM 264 CB SER A 22 -2.938 5.560 2.367 1.00 0.00 C ATOM 265 OG SER A 22 -2.203 5.111 1.242 1.00 0.00 O ATOM 0 H SER A 22 -2.151 3.136 2.267 1.00 0.00 H new ATOM 0 HA SER A 22 -3.778 4.741 4.117 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.703 6.267 2.046 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.275 6.094 3.048 1.00 0.00 H new ATOM 0 HG SER A 22 -2.703 4.402 0.786 1.00 0.00 H new ATOM 271 N TRP A 23 -5.624 3.111 3.188 1.00 0.00 N ATOM 272 CA TRP A 23 -6.881 2.494 2.759 1.00 0.00 C ATOM 273 C TRP A 23 -7.653 3.329 1.741 1.00 0.00 C ATOM 274 O TRP A 23 -7.937 4.505 1.969 1.00 0.00 O ATOM 275 CB TRP A 23 -7.775 2.232 3.971 1.00 0.00 C ATOM 276 CG TRP A 23 -8.807 1.175 3.723 1.00 0.00 C ATOM 277 CD1 TRP A 23 -8.597 -0.171 3.677 1.00 0.00 C ATOM 278 CD2 TRP A 23 -10.202 1.374 3.463 1.00 0.00 C ATOM 279 NE1 TRP A 23 -9.776 -0.826 3.421 1.00 0.00 N ATOM 280 CE2 TRP A 23 -10.778 0.100 3.284 1.00 0.00 C ATOM 281 CE3 TRP A 23 -11.022 2.502 3.369 1.00 0.00 C ATOM 282 CZ2 TRP A 23 -12.133 -0.073 3.018 1.00 0.00 C ATOM 283 CZ3 TRP A 23 -12.367 2.328 3.103 1.00 0.00 C ATOM 284 CH2 TRP A 23 -12.910 1.049 2.931 1.00 0.00 C ATOM 0 H TRP A 23 -5.338 2.822 4.124 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.609 1.560 2.268 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.154 1.934 4.815 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.274 3.159 4.254 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.641 -0.653 3.821 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -9.888 -1.837 3.345 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.612 3.492 3.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.556 -1.058 2.885 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.010 3.193 3.027 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.965 0.946 2.725 1.00 0.00 H new ATOM 295 N PRO A 24 -7.999 2.721 0.593 1.00 0.00 N ATOM 296 CA PRO A 24 -7.687 1.331 0.278 1.00 0.00 C ATOM 297 C PRO A 24 -6.468 1.165 -0.641 1.00 0.00 C ATOM 298 O PRO A 24 -6.401 0.211 -1.415 1.00 0.00 O ATOM 299 CB PRO A 24 -8.954 0.917 -0.462 1.00 0.00 C ATOM 300 CG PRO A 24 -9.403 2.156 -1.185 1.00 0.00 C ATOM 301 CD PRO A 24 -8.747 3.340 -0.503 1.00 0.00 C ATOM 0 HA PRO A 24 -7.431 0.747 1.162 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.756 0.103 -1.159 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.719 0.565 0.230 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.118 2.112 -2.236 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.489 2.247 -1.153 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.090 3.883 -1.183 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.485 4.053 -0.135 1.00 0.00 H new ATOM 309 N VAL A 25 -5.515 2.089 -0.577 1.00 0.00 N ATOM 310 CA VAL A 25 -4.334 2.018 -1.439 1.00 0.00 C ATOM 311 C VAL A 25 -3.036 2.064 -0.630 1.00 0.00 C ATOM 312 O VAL A 25 -2.942 2.770 0.368 1.00 0.00 O ATOM 313 CB VAL A 25 -4.328 3.175 -2.471 1.00 0.00 C ATOM 314 CG1 VAL A 25 -3.162 3.043 -3.442 1.00 0.00 C ATOM 315 CG2 VAL A 25 -5.647 3.230 -3.230 1.00 0.00 C ATOM 0 H VAL A 25 -5.533 2.889 0.055 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.387 1.063 -1.962 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.206 4.108 -1.920 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -3.185 3.869 -4.153 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.223 3.067 -2.889 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.242 2.099 -3.980 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.620 4.049 -3.948 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.802 2.289 -3.758 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.465 3.391 -2.527 1.00 0.00 H new ATOM 325 N CYS A 26 -2.031 1.318 -1.072 1.00 0.00 N ATOM 326 CA CYS A 26 -0.748 1.296 -0.397 1.00 0.00 C ATOM 327 C CYS A 26 0.157 2.392 -0.955 1.00 0.00 C ATOM 328 O CYS A 26 0.352 2.487 -2.171 1.00 0.00 O ATOM 329 CB CYS A 26 -0.094 -0.072 -0.578 1.00 0.00 C ATOM 330 SG CYS A 26 -1.124 -1.462 -0.013 1.00 0.00 S ATOM 0 H CYS A 26 -2.084 0.721 -1.897 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.900 1.479 0.667 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.144 -0.214 -1.632 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.850 -0.087 -0.034 1.00 0.00 H new ATOM 335 N THR A 27 0.700 3.222 -0.075 1.00 0.00 N ATOM 336 CA THR A 27 1.570 4.310 -0.488 1.00 0.00 C ATOM 337 C THR A 27 2.896 4.277 0.265 1.00 0.00 C ATOM 338 O THR A 27 2.928 4.199 1.493 1.00 0.00 O ATOM 339 CB THR A 27 0.904 5.680 -0.256 1.00 0.00 C ATOM 340 OG1 THR A 27 0.422 5.770 1.092 1.00 0.00 O ATOM 341 CG2 THR A 27 -0.248 5.905 -1.224 1.00 0.00 C ATOM 0 H THR A 27 0.552 3.161 0.932 1.00 0.00 H new ATOM 0 HA THR A 27 1.755 4.174 -1.553 1.00 0.00 H new ATOM 0 HB THR A 27 1.655 6.451 -0.430 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.481 5.393 1.142 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.697 6.880 -1.035 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.125 5.870 -2.248 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.998 5.127 -1.084 1.00 0.00 H new ATOM 349 N ARG A 28 3.990 4.357 -0.469 1.00 0.00 N ATOM 350 CA ARG A 28 5.308 4.358 0.137 1.00 0.00 C ATOM 351 C ARG A 28 5.740 5.785 0.410 1.00 0.00 C ATOM 352 O ARG A 28 5.885 6.583 -0.516 1.00 0.00 O ATOM 353 CB ARG A 28 6.324 3.664 -0.766 1.00 0.00 C ATOM 354 CG ARG A 28 7.750 3.730 -0.243 1.00 0.00 C ATOM 355 CD ARG A 28 8.717 3.054 -1.196 1.00 0.00 C ATOM 356 NE ARG A 28 8.537 1.601 -1.223 1.00 0.00 N ATOM 357 CZ ARG A 28 9.138 0.790 -2.093 1.00 0.00 C ATOM 358 NH1 ARG A 28 9.909 1.292 -3.054 1.00 0.00 N ATOM 359 NH2 ARG A 28 8.963 -0.522 -2.001 1.00 0.00 N ATOM 0 H ARG A 28 3.992 4.422 -1.487 1.00 0.00 H new ATOM 0 HA ARG A 28 5.260 3.807 1.076 1.00 0.00 H new ATOM 0 HB2 ARG A 28 6.038 2.619 -0.885 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.288 4.119 -1.756 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.041 4.771 -0.104 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.804 3.251 0.734 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.576 3.455 -2.200 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.740 3.287 -0.900 1.00 0.00 H new ATOM 0 HE ARG A 28 7.913 1.184 -0.533 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.042 2.301 -3.127 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.367 0.668 -3.718 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.370 -0.907 -1.266 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.422 -1.146 -2.665 1.00 0.00 H new ATOM 373 N ASN A 29 5.927 6.104 1.685 1.00 0.00 N ATOM 374 CA ASN A 29 6.335 7.446 2.103 1.00 0.00 C ATOM 375 C ASN A 29 5.376 8.502 1.556 1.00 0.00 C ATOM 376 O ASN A 29 5.755 9.651 1.346 1.00 0.00 O ATOM 377 CB ASN A 29 7.769 7.746 1.644 1.00 0.00 C ATOM 378 CG ASN A 29 8.823 6.937 2.389 1.00 0.00 C ATOM 379 OD1 ASN A 29 8.432 6.293 3.481 1.00 0.00 O flip ATOM 380 ND2 ASN A 29 9.985 6.905 1.995 1.00 0.00 N flip ATOM 0 H ASN A 29 5.802 5.448 2.456 1.00 0.00 H new ATOM 0 HA ASN A 29 6.303 7.481 3.192 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.852 7.541 0.577 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.972 8.808 1.781 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.251 7.412 1.151 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.684 6.371 2.512 1.00 0.00 H new TER 387 ASN A 29