USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.11 K(o=-0.11,f=-1.6!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.355 K(o=-0.35,f=-2.8!) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.116 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -18.416 -7.500 7.010 1.00 0.00 N ATOM 2 CA ALA A 1 -17.048 -7.342 7.477 1.00 0.00 C ATOM 3 C ALA A 1 -16.112 -7.236 6.272 1.00 0.00 C ATOM 4 O ALA A 1 -15.237 -8.080 6.085 1.00 0.00 O ATOM 5 CB ALA A 1 -16.685 -8.510 8.396 1.00 0.00 C ATOM 0 H1 ALA A 1 -19.056 -7.572 7.827 1.00 0.00 H new ATOM 0 H2 ALA A 1 -18.683 -6.677 6.433 1.00 0.00 H new ATOM 0 H3 ALA A 1 -18.489 -8.364 6.435 1.00 0.00 H new ATOM 0 HA ALA A 1 -16.943 -6.425 8.057 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -15.660 -8.392 8.746 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -17.361 -8.524 9.251 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -16.775 -9.447 7.846 1.00 0.00 H new ATOM 11 N LYS A 2 -16.326 -6.190 5.487 1.00 0.00 N ATOM 12 CA LYS A 2 -15.511 -5.962 4.305 1.00 0.00 C ATOM 13 C LYS A 2 -15.243 -4.464 4.158 1.00 0.00 C ATOM 14 O LYS A 2 -15.476 -3.693 5.088 1.00 0.00 O ATOM 15 CB LYS A 2 -16.164 -6.594 3.074 1.00 0.00 C ATOM 16 CG LYS A 2 -16.819 -7.932 3.426 1.00 0.00 C ATOM 17 CD LYS A 2 -17.012 -8.793 2.176 1.00 0.00 C ATOM 18 CE LYS A 2 -17.227 -10.261 2.549 1.00 0.00 C ATOM 19 NZ LYS A 2 -16.561 -11.148 1.570 1.00 0.00 N ATOM 0 H LYS A 2 -17.052 -5.491 5.646 1.00 0.00 H new ATOM 0 HA LYS A 2 -14.542 -6.451 4.409 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -16.913 -5.915 2.666 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -15.414 -6.745 2.298 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -16.200 -8.465 4.147 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -17.783 -7.755 3.903 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -17.868 -8.429 1.608 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -16.139 -8.702 1.529 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -16.832 -10.450 3.547 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -18.294 -10.482 2.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -16.717 -12.141 1.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -16.957 -10.979 0.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.540 -10.949 1.559 1.00 0.00 H new ATOM 33 N VAL A 3 -14.755 -4.095 2.982 1.00 0.00 N ATOM 34 CA VAL A 3 -14.453 -2.702 2.701 1.00 0.00 C ATOM 35 C VAL A 3 -13.147 -2.318 3.401 1.00 0.00 C ATOM 36 O VAL A 3 -12.911 -1.144 3.681 1.00 0.00 O ATOM 37 CB VAL A 3 -15.633 -1.817 3.110 1.00 0.00 C ATOM 38 CG1 VAL A 3 -15.533 -0.436 2.458 1.00 0.00 C ATOM 39 CG2 VAL A 3 -16.964 -2.489 2.770 1.00 0.00 C ATOM 0 H VAL A 3 -14.561 -4.737 2.213 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.307 -2.551 1.632 1.00 0.00 H new ATOM 0 HB VAL A 3 -15.593 -1.681 4.191 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -16.383 0.173 2.765 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -14.608 0.048 2.771 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -15.537 -0.545 1.373 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -17.787 -1.840 3.071 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -17.017 -2.669 1.696 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -17.038 -3.438 3.301 1.00 0.00 H new ATOM 49 N ASN A 4 -12.332 -3.329 3.660 1.00 0.00 N ATOM 50 CA ASN A 4 -11.057 -3.112 4.322 1.00 0.00 C ATOM 51 C ASN A 4 -9.931 -3.197 3.289 1.00 0.00 C ATOM 52 O ASN A 4 -9.171 -4.164 3.272 1.00 0.00 O ATOM 53 CB ASN A 4 -10.801 -4.178 5.388 1.00 0.00 C ATOM 54 CG ASN A 4 -9.917 -3.629 6.511 1.00 0.00 C ATOM 55 OD1 ASN A 4 -9.937 -2.452 6.833 1.00 0.00 O ATOM 56 ND2 ASN A 4 -9.142 -4.544 7.086 1.00 0.00 N ATOM 0 H ASN A 4 -12.530 -4.301 3.423 1.00 0.00 H new ATOM 0 HA ASN A 4 -11.085 -2.130 4.794 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.750 -4.520 5.801 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.321 -5.045 4.933 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -8.515 -4.277 7.845 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -9.174 -5.513 6.768 1.00 0.00 H new ATOM 63 N ILE A 5 -9.860 -2.173 2.452 1.00 0.00 N ATOM 64 CA ILE A 5 -8.840 -2.119 1.419 1.00 0.00 C ATOM 65 C ILE A 5 -7.958 -0.889 1.640 1.00 0.00 C ATOM 66 O ILE A 5 -6.943 -0.718 0.967 1.00 0.00 O ATOM 67 CB ILE A 5 -9.480 -2.174 0.030 1.00 0.00 C ATOM 68 CG1 ILE A 5 -8.908 -3.330 -0.793 1.00 0.00 C ATOM 69 CG2 ILE A 5 -9.342 -0.832 -0.691 1.00 0.00 C ATOM 70 CD1 ILE A 5 -9.584 -4.652 -0.428 1.00 0.00 C ATOM 0 H ILE A 5 -10.493 -1.373 2.468 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.191 -2.992 1.481 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.546 -2.365 0.153 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.047 -3.128 -1.855 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.834 -3.407 -0.621 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.805 -0.899 -1.675 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.836 -0.054 -0.109 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.286 -0.586 -0.803 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.158 -5.456 -1.028 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.423 -4.863 0.629 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.654 -4.580 -0.625 1.00 0.00 H new ATOM 82 N LYS A 6 -8.378 -0.063 2.588 1.00 0.00 N ATOM 83 CA LYS A 6 -7.639 1.146 2.907 1.00 0.00 C ATOM 84 C LYS A 6 -6.232 0.770 3.376 1.00 0.00 C ATOM 85 O LYS A 6 -5.254 1.415 2.997 1.00 0.00 O ATOM 86 CB LYS A 6 -8.414 1.998 3.914 1.00 0.00 C ATOM 87 CG LYS A 6 -7.691 3.318 4.188 1.00 0.00 C ATOM 88 CD LYS A 6 -8.441 4.148 5.232 1.00 0.00 C ATOM 89 CE LYS A 6 -9.790 4.623 4.689 1.00 0.00 C ATOM 90 NZ LYS A 6 -10.063 6.012 5.123 1.00 0.00 N ATOM 0 H LYS A 6 -9.220 -0.208 3.145 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.525 1.767 2.019 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.414 2.200 3.531 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.535 1.446 4.846 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.678 3.116 4.538 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.601 3.887 3.262 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.596 3.553 6.132 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.837 5.009 5.520 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.790 4.569 3.600 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.583 3.963 5.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.982 6.319 4.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.084 6.053 6.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.315 6.641 4.766 1.00 0.00 H new ATOM 104 N PRO A 7 -6.172 -0.298 4.214 1.00 0.00 N ATOM 105 CA PRO A 7 -4.900 -0.768 4.738 1.00 0.00 C ATOM 106 C PRO A 7 -4.109 -1.521 3.666 1.00 0.00 C ATOM 107 O PRO A 7 -2.887 -1.402 3.593 1.00 0.00 O ATOM 108 CB PRO A 7 -5.263 -1.640 5.930 1.00 0.00 C ATOM 109 CG PRO A 7 -6.729 -2.002 5.750 1.00 0.00 C ATOM 110 CD PRO A 7 -7.308 -1.086 4.684 1.00 0.00 C ATOM 0 HA PRO A 7 -4.244 0.048 5.043 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.641 -2.534 5.963 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.105 -1.106 6.867 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.831 -3.046 5.453 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.269 -1.884 6.689 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.756 -1.658 3.872 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.090 -0.447 5.094 1.00 0.00 H new ATOM 118 N LEU A 8 -4.839 -2.278 2.860 1.00 0.00 N ATOM 119 CA LEU A 8 -4.221 -3.049 1.796 1.00 0.00 C ATOM 120 C LEU A 8 -3.701 -2.097 0.717 1.00 0.00 C ATOM 121 O LEU A 8 -2.593 -2.272 0.212 1.00 0.00 O ATOM 122 CB LEU A 8 -5.194 -4.105 1.265 1.00 0.00 C ATOM 123 CG LEU A 8 -4.649 -5.532 1.172 1.00 0.00 C ATOM 124 CD1 LEU A 8 -4.330 -6.090 2.561 1.00 0.00 C ATOM 125 CD2 LEU A 8 -5.609 -6.436 0.398 1.00 0.00 C ATOM 0 H LEU A 8 -5.853 -2.373 2.923 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.362 -3.601 2.176 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.075 -4.115 1.907 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.526 -3.799 0.273 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.713 -5.504 0.614 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.945 -7.105 2.466 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.581 -5.461 3.043 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.237 -6.102 3.166 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.198 -7.444 0.347 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -6.573 -6.463 0.906 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.742 -6.046 -0.611 1.00 0.00 H new ATOM 137 N GLU A 9 -4.523 -1.109 0.396 1.00 0.00 N ATOM 138 CA GLU A 9 -4.160 -0.129 -0.612 1.00 0.00 C ATOM 139 C GLU A 9 -2.760 0.423 -0.335 1.00 0.00 C ATOM 140 O GLU A 9 -2.007 0.710 -1.265 1.00 0.00 O ATOM 141 CB GLU A 9 -5.192 0.999 -0.677 1.00 0.00 C ATOM 142 CG GLU A 9 -6.055 0.882 -1.935 1.00 0.00 C ATOM 143 CD GLU A 9 -5.880 2.105 -2.836 1.00 0.00 C ATOM 144 OE1 GLU A 9 -6.814 2.936 -2.852 1.00 0.00 O ATOM 145 OE2 GLU A 9 -4.817 2.182 -3.488 1.00 0.00 O ATOM 0 H GLU A 9 -5.441 -0.966 0.817 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.149 -0.623 -1.584 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.827 0.967 0.208 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.683 1.963 -0.669 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.784 -0.020 -2.484 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.103 0.781 -1.653 1.00 0.00 H new ATOM 153 N ASP A 10 -2.453 0.555 0.947 1.00 0.00 N ATOM 154 CA ASP A 10 -1.158 1.067 1.358 1.00 0.00 C ATOM 155 C ASP A 10 -0.055 0.196 0.752 1.00 0.00 C ATOM 156 O ASP A 10 0.817 0.696 0.043 1.00 0.00 O ATOM 157 CB ASP A 10 -1.008 1.030 2.880 1.00 0.00 C ATOM 158 CG ASP A 10 -0.240 2.208 3.482 1.00 0.00 C ATOM 159 OD1 ASP A 10 0.992 2.064 3.634 1.00 0.00 O ATOM 160 OD2 ASP A 10 -0.903 3.226 3.778 1.00 0.00 O ATOM 0 H ASP A 10 -3.080 0.316 1.715 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.078 2.098 1.014 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.001 0.997 3.327 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.502 0.105 3.158 1.00 0.00 H new ATOM 166 N LYS A 11 -0.130 -1.091 1.054 1.00 0.00 N ATOM 167 CA LYS A 11 0.852 -2.037 0.549 1.00 0.00 C ATOM 168 C LYS A 11 1.048 -1.808 -0.952 1.00 0.00 C ATOM 169 O LYS A 11 2.087 -2.164 -1.506 1.00 0.00 O ATOM 170 CB LYS A 11 0.450 -3.469 0.906 1.00 0.00 C ATOM 171 CG LYS A 11 1.212 -4.482 0.050 1.00 0.00 C ATOM 172 CD LYS A 11 2.722 -4.253 0.143 1.00 0.00 C ATOM 173 CE LYS A 11 3.438 -4.814 -1.087 1.00 0.00 C ATOM 174 NZ LYS A 11 4.462 -5.804 -0.684 1.00 0.00 N ATOM 0 H LYS A 11 -0.855 -1.502 1.642 1.00 0.00 H new ATOM 0 HA LYS A 11 1.819 -1.875 1.026 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.651 -3.655 1.961 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.622 -3.597 0.759 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.973 -5.494 0.378 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.891 -4.400 -0.989 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.927 -3.186 0.232 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.111 -4.729 1.043 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.714 -5.282 -1.755 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.907 -4.003 -1.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.938 -6.175 -1.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.162 -5.347 -0.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.006 -6.586 -0.173 1.00 0.00 H new ATOM 188 N ILE A 12 0.034 -1.217 -1.564 1.00 0.00 N ATOM 189 CA ILE A 12 0.082 -0.938 -2.990 1.00 0.00 C ATOM 190 C ILE A 12 0.562 0.499 -3.207 1.00 0.00 C ATOM 191 O ILE A 12 1.268 0.782 -4.174 1.00 0.00 O ATOM 192 CB ILE A 12 -1.269 -1.239 -3.641 1.00 0.00 C ATOM 193 CG1 ILE A 12 -2.124 -2.132 -2.740 1.00 0.00 C ATOM 194 CG2 ILE A 12 -1.084 -1.840 -5.035 1.00 0.00 C ATOM 195 CD1 ILE A 12 -3.367 -2.630 -3.481 1.00 0.00 C ATOM 0 H ILE A 12 -0.826 -0.923 -1.100 1.00 0.00 H new ATOM 0 HA ILE A 12 0.800 -1.594 -3.483 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.806 -0.299 -3.765 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.534 -2.983 -2.400 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.424 -1.577 -1.851 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.060 -2.045 -5.475 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.542 -1.136 -5.666 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.519 -2.769 -4.959 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.957 -3.262 -2.818 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -3.967 -1.777 -3.798 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -3.063 -3.205 -4.355 1.00 0.00 H new ATOM 207 N LEU A 13 0.161 1.369 -2.292 1.00 0.00 N ATOM 208 CA LEU A 13 0.541 2.768 -2.371 1.00 0.00 C ATOM 209 C LEU A 13 2.007 2.918 -1.958 1.00 0.00 C ATOM 210 O LEU A 13 2.721 3.771 -2.485 1.00 0.00 O ATOM 211 CB LEU A 13 -0.420 3.633 -1.552 1.00 0.00 C ATOM 212 CG LEU A 13 0.189 4.361 -0.353 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.734 5.731 -0.762 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.816 4.463 0.795 1.00 0.00 C ATOM 0 H LEU A 13 -0.424 1.131 -1.491 1.00 0.00 H new ATOM 0 HA LEU A 13 0.459 3.127 -3.397 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.864 4.375 -2.215 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.232 3.000 -1.193 1.00 0.00 H new ATOM 0 HG LEU A 13 1.033 3.774 0.010 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.161 6.227 0.109 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.505 5.604 -1.522 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.076 6.339 -1.165 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.357 4.985 1.635 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.695 5.015 0.461 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.113 3.462 1.108 1.00 0.00 H new ATOM 226 N VAL A 14 2.413 2.076 -1.019 1.00 0.00 N ATOM 227 CA VAL A 14 3.781 2.104 -0.528 1.00 0.00 C ATOM 228 C VAL A 14 4.734 1.742 -1.670 1.00 0.00 C ATOM 229 O VAL A 14 5.630 2.517 -2.004 1.00 0.00 O ATOM 230 CB VAL A 14 3.921 1.181 0.683 1.00 0.00 C ATOM 231 CG1 VAL A 14 5.366 1.154 1.187 1.00 0.00 C ATOM 232 CG2 VAL A 14 2.959 1.591 1.800 1.00 0.00 C ATOM 0 H VAL A 14 1.819 1.370 -0.585 1.00 0.00 H new ATOM 0 HA VAL A 14 4.045 3.105 -0.188 1.00 0.00 H new ATOM 0 HB VAL A 14 3.657 0.172 0.367 1.00 0.00 H new ATOM 0 HG11 VAL A 14 5.438 0.490 2.049 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.021 0.792 0.394 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.669 2.160 1.477 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.079 0.918 2.649 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.178 2.612 2.112 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.933 1.535 1.435 1.00 0.00 H new ATOM 242 N GLN A 15 4.509 0.567 -2.236 1.00 0.00 N ATOM 243 CA GLN A 15 5.337 0.093 -3.332 1.00 0.00 C ATOM 244 C GLN A 15 5.364 1.125 -4.461 1.00 0.00 C ATOM 245 O GLN A 15 6.385 1.297 -5.125 1.00 0.00 O ATOM 246 CB GLN A 15 4.847 -1.264 -3.842 1.00 0.00 C ATOM 247 CG GLN A 15 6.018 -2.229 -4.042 1.00 0.00 C ATOM 248 CD GLN A 15 6.355 -2.382 -5.527 1.00 0.00 C ATOM 249 OE1 GLN A 15 5.598 -1.998 -6.405 1.00 0.00 O ATOM 250 NE2 GLN A 15 7.529 -2.960 -5.758 1.00 0.00 N ATOM 0 H GLN A 15 3.765 -0.072 -1.957 1.00 0.00 H new ATOM 0 HA GLN A 15 6.354 -0.040 -2.962 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.138 -1.689 -3.132 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.315 -1.132 -4.784 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.892 -1.863 -3.503 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.768 -3.202 -3.620 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.113 -3.258 -4.977 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.846 -3.106 -6.717 1.00 0.00 H new ATOM 259 N ALA A 16 4.230 1.786 -4.643 1.00 0.00 N ATOM 260 CA ALA A 16 4.112 2.797 -5.681 1.00 0.00 C ATOM 261 C ALA A 16 5.173 3.876 -5.457 1.00 0.00 C ATOM 262 O ALA A 16 5.825 4.316 -6.404 1.00 0.00 O ATOM 263 CB ALA A 16 2.691 3.366 -5.679 1.00 0.00 C ATOM 0 H ALA A 16 3.385 1.642 -4.090 1.00 0.00 H new ATOM 0 HA ALA A 16 4.287 2.361 -6.665 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.602 4.124 -6.457 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.978 2.564 -5.870 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.480 3.815 -4.709 1.00 0.00 H new ATOM 269 N ASN A 17 5.313 4.274 -4.201 1.00 0.00 N ATOM 270 CA ASN A 17 6.283 5.294 -3.842 1.00 0.00 C ATOM 271 C ASN A 17 7.642 4.635 -3.598 1.00 0.00 C ATOM 272 O ASN A 17 8.643 5.029 -4.196 1.00 0.00 O ATOM 273 CB ASN A 17 5.872 6.018 -2.559 1.00 0.00 C ATOM 274 CG ASN A 17 6.226 7.505 -2.630 1.00 0.00 C ATOM 275 OD1 ASN A 17 5.722 8.250 -3.454 1.00 0.00 O ATOM 276 ND2 ASN A 17 7.117 7.893 -1.723 1.00 0.00 N ATOM 0 H ASN A 17 4.770 3.908 -3.419 1.00 0.00 H new ATOM 0 HA ASN A 17 6.335 6.012 -4.660 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.800 5.903 -2.400 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.372 5.562 -1.704 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.418 8.867 -1.688 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.499 7.217 -1.062 1.00 0.00 H new ATOM 283 N GLU A 18 7.634 3.644 -2.720 1.00 0.00 N ATOM 284 CA GLU A 18 8.855 2.927 -2.390 1.00 0.00 C ATOM 285 C GLU A 18 9.523 2.405 -3.663 1.00 0.00 C ATOM 286 O GLU A 18 10.698 2.041 -3.647 1.00 0.00 O ATOM 287 CB GLU A 18 8.572 1.786 -1.411 1.00 0.00 C ATOM 288 CG GLU A 18 8.981 2.171 0.012 1.00 0.00 C ATOM 289 CD GLU A 18 10.088 1.252 0.532 1.00 0.00 C ATOM 290 OE1 GLU A 18 9.907 0.722 1.649 1.00 0.00 O ATOM 291 OE2 GLU A 18 11.091 1.101 -0.199 1.00 0.00 O ATOM 0 H GLU A 18 6.802 3.320 -2.227 1.00 0.00 H new ATOM 0 HA GLU A 18 9.540 3.619 -1.901 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.511 1.537 -1.434 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.115 0.893 -1.721 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.325 3.205 0.028 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.115 2.112 0.671 1.00 0.00 H new ATOM 299 N ALA A 19 8.746 2.383 -4.736 1.00 0.00 N ATOM 300 CA ALA A 19 9.249 1.911 -6.014 1.00 0.00 C ATOM 301 C ALA A 19 10.334 2.866 -6.516 1.00 0.00 C ATOM 302 O ALA A 19 11.374 2.429 -7.005 1.00 0.00 O ATOM 303 CB ALA A 19 8.087 1.778 -7.002 1.00 0.00 C ATOM 0 H ALA A 19 7.772 2.685 -4.746 1.00 0.00 H new ATOM 0 HA ALA A 19 9.702 0.925 -5.907 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.464 1.424 -7.961 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.359 1.066 -6.613 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.610 2.749 -7.136 1.00 0.00 H new ATOM 309 N GLU A 20 10.053 4.154 -6.378 1.00 0.00 N ATOM 310 CA GLU A 20 10.992 5.175 -6.810 1.00 0.00 C ATOM 311 C GLU A 20 12.125 5.320 -5.792 1.00 0.00 C ATOM 312 O GLU A 20 13.260 4.932 -6.062 1.00 0.00 O ATOM 313 CB GLU A 20 10.283 6.512 -7.035 1.00 0.00 C ATOM 314 CG GLU A 20 11.208 7.512 -7.732 1.00 0.00 C ATOM 315 CD GLU A 20 10.552 8.893 -7.824 1.00 0.00 C ATOM 316 OE1 GLU A 20 10.359 9.502 -6.749 1.00 0.00 O ATOM 317 OE2 GLU A 20 10.259 9.307 -8.966 1.00 0.00 O ATOM 0 H GLU A 20 9.188 4.513 -5.973 1.00 0.00 H new ATOM 0 HA GLU A 20 11.423 4.865 -7.762 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.389 6.357 -7.638 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.955 6.920 -6.079 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.147 7.587 -7.184 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.450 7.153 -8.732 1.00 0.00 H new ATOM 325 N THR A 21 11.777 5.880 -4.643 1.00 0.00 N ATOM 326 CA THR A 21 12.750 6.082 -3.583 1.00 0.00 C ATOM 327 C THR A 21 13.742 4.917 -3.542 1.00 0.00 C ATOM 328 O THR A 21 13.340 3.755 -3.538 1.00 0.00 O ATOM 329 CB THR A 21 11.988 6.277 -2.272 1.00 0.00 C ATOM 330 OG1 THR A 21 12.277 7.622 -1.899 1.00 0.00 O ATOM 331 CG2 THR A 21 12.566 5.440 -1.128 1.00 0.00 C ATOM 0 H THR A 21 10.834 6.200 -4.423 1.00 0.00 H new ATOM 0 HA THR A 21 13.350 6.974 -3.762 1.00 0.00 H new ATOM 0 HB THR A 21 10.940 6.015 -2.419 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.820 7.834 -1.058 1.00 0.00 H new ATOM 0 HG21 THR A 21 11.988 5.616 -0.221 1.00 0.00 H new ATOM 0 HG22 THR A 21 12.518 4.383 -1.390 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.604 5.724 -0.958 1.00 0.00 H new ATOM 339 N THR A 22 15.019 5.270 -3.513 1.00 0.00 N ATOM 340 CA THR A 22 16.071 4.269 -3.473 1.00 0.00 C ATOM 341 C THR A 22 15.755 3.204 -2.419 1.00 0.00 C ATOM 342 O THR A 22 14.936 3.431 -1.529 1.00 0.00 O ATOM 343 CB THR A 22 17.399 4.987 -3.228 1.00 0.00 C ATOM 344 OG1 THR A 22 18.376 3.955 -3.324 1.00 0.00 O ATOM 345 CG2 THR A 22 17.534 5.497 -1.792 1.00 0.00 C ATOM 0 H THR A 22 15.349 6.235 -3.516 1.00 0.00 H new ATOM 0 HA THR A 22 16.143 3.735 -4.420 1.00 0.00 H new ATOM 0 HB THR A 22 17.491 5.824 -3.920 1.00 0.00 H new ATOM 0 HG1 THR A 22 19.268 4.334 -3.179 1.00 0.00 H new ATOM 0 HG21 THR A 22 18.494 5.998 -1.673 1.00 0.00 H new ATOM 0 HG22 THR A 22 16.729 6.200 -1.578 1.00 0.00 H new ATOM 0 HG23 THR A 22 17.475 4.657 -1.100 1.00 0.00 H new ATOM 353 N THR A 23 16.419 2.067 -2.556 1.00 0.00 N ATOM 354 CA THR A 23 16.219 0.966 -1.628 1.00 0.00 C ATOM 355 C THR A 23 16.048 1.497 -0.202 1.00 0.00 C ATOM 356 O THR A 23 16.483 2.604 0.108 1.00 0.00 O ATOM 357 CB THR A 23 17.394 -0.001 -1.780 1.00 0.00 C ATOM 358 OG1 THR A 23 16.988 -1.157 -1.052 1.00 0.00 O ATOM 359 CG2 THR A 23 18.647 0.481 -1.045 1.00 0.00 C ATOM 0 H THR A 23 17.097 1.883 -3.296 1.00 0.00 H new ATOM 0 HA THR A 23 15.302 0.421 -1.852 1.00 0.00 H new ATOM 0 HB THR A 23 17.622 -0.133 -2.838 1.00 0.00 H new ATOM 0 HG1 THR A 23 17.692 -1.837 -1.099 1.00 0.00 H new ATOM 0 HG21 THR A 23 19.451 -0.241 -1.185 1.00 0.00 H new ATOM 0 HG22 THR A 23 18.954 1.448 -1.444 1.00 0.00 H new ATOM 0 HG23 THR A 23 18.429 0.580 0.018 1.00 0.00 H new ATOM 367 N ALA A 24 15.414 0.679 0.626 1.00 0.00 N ATOM 368 CA ALA A 24 15.181 1.052 2.011 1.00 0.00 C ATOM 369 C ALA A 24 16.524 1.273 2.709 1.00 0.00 C ATOM 370 O ALA A 24 17.039 0.374 3.371 1.00 0.00 O ATOM 371 CB ALA A 24 14.340 -0.027 2.696 1.00 0.00 C ATOM 0 H ALA A 24 15.055 -0.239 0.365 1.00 0.00 H new ATOM 0 HA ALA A 24 14.622 1.986 2.067 1.00 0.00 H new ATOM 0 HB1 ALA A 24 14.165 0.253 3.735 1.00 0.00 H new ATOM 0 HB2 ALA A 24 13.384 -0.125 2.181 1.00 0.00 H new ATOM 0 HB3 ALA A 24 14.870 -0.979 2.661 1.00 0.00 H new ATOM 377 N SER A 25 17.053 2.475 2.536 1.00 0.00 N ATOM 378 CA SER A 25 18.327 2.826 3.142 1.00 0.00 C ATOM 379 C SER A 25 18.262 2.619 4.657 1.00 0.00 C ATOM 380 O SER A 25 19.291 2.614 5.331 1.00 0.00 O ATOM 381 CB SER A 25 18.711 4.272 2.820 1.00 0.00 C ATOM 382 OG SER A 25 19.742 4.346 1.840 1.00 0.00 O ATOM 0 H SER A 25 16.623 3.218 1.985 1.00 0.00 H new ATOM 0 HA SER A 25 19.094 2.173 2.725 1.00 0.00 H new ATOM 0 HB2 SER A 25 17.832 4.809 2.463 1.00 0.00 H new ATOM 0 HB3 SER A 25 19.041 4.771 3.731 1.00 0.00 H new ATOM 0 HG SER A 25 19.957 5.285 1.661 1.00 0.00 H new TER 388 SER A 25