USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 243 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.0651 X(o=-0.065,f=-0.0021) USER MOD Single : A 17 ASN : amide:sc= -0.126 X(o=-0.13,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -16.060 9.476 -3.237 1.00 10.00 N ATOM 2 CA SER A 1 -15.226 8.748 -2.234 1.00 10.00 C ATOM 3 C SER A 1 -15.949 8.703 -0.880 1.00 10.00 C ATOM 4 O SER A 1 -16.090 9.710 -0.212 1.00 10.00 O ATOM 5 CB SER A 1 -13.930 9.559 -2.128 1.00 10.00 C ATOM 6 OG SER A 1 -12.941 8.782 -1.466 1.00 10.00 O ATOM 0 H1 SER A 1 -15.562 9.501 -4.150 1.00 10.00 H new ATOM 0 H2 SER A 1 -16.970 8.986 -3.352 1.00 10.00 H new ATOM 0 H3 SER A 1 -16.229 10.448 -2.908 1.00 10.00 H new ATOM 0 HA SER A 1 -15.034 7.716 -2.526 1.00 10.00 H new ATOM 0 HB2 SER A 1 -13.582 9.841 -3.122 1.00 10.00 H new ATOM 0 HB3 SER A 1 -14.110 10.483 -1.579 1.00 10.00 H new ATOM 0 HG SER A 1 -12.111 9.298 -1.399 1.00 10.00 H new ATOM 14 N GLY A 2 -16.409 7.544 -0.475 1.00 10.00 N ATOM 15 CA GLY A 2 -17.124 7.434 0.832 1.00 10.00 C ATOM 16 C GLY A 2 -16.333 6.527 1.779 1.00 10.00 C ATOM 17 O GLY A 2 -15.117 6.512 1.768 1.00 10.00 O ATOM 0 H GLY A 2 -16.320 6.670 -0.994 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -17.244 8.422 1.276 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -18.124 7.030 0.677 1.00 10.00 H new ATOM 21 N ASN A 3 -17.021 5.774 2.599 1.00 10.00 N ATOM 22 CA ASN A 3 -16.321 4.861 3.559 1.00 10.00 C ATOM 23 C ASN A 3 -15.968 3.525 2.886 1.00 10.00 C ATOM 24 O ASN A 3 -15.004 2.880 3.250 1.00 10.00 O ATOM 25 CB ASN A 3 -17.322 4.637 4.699 1.00 10.00 C ATOM 26 CG ASN A 3 -16.591 4.664 6.046 1.00 10.00 C ATOM 27 OD1 ASN A 3 -16.857 5.510 6.875 1.00 10.00 O ATOM 28 ND2 ASN A 3 -15.678 3.765 6.302 1.00 10.00 N ATOM 0 H ASN A 3 -18.040 5.751 2.647 1.00 10.00 H new ATOM 0 HA ASN A 3 -15.383 5.289 3.912 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -18.091 5.409 4.677 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -17.827 3.680 4.568 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -15.190 3.775 7.198 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -15.454 3.054 5.606 1.00 10.00 H new ATOM 35 N TYR A 4 -16.745 3.104 1.913 1.00 10.00 N ATOM 36 CA TYR A 4 -16.462 1.805 1.223 1.00 10.00 C ATOM 37 C TYR A 4 -15.117 1.858 0.479 1.00 10.00 C ATOM 38 O TYR A 4 -14.254 1.029 0.693 1.00 10.00 O ATOM 39 CB TYR A 4 -17.622 1.618 0.236 1.00 10.00 C ATOM 40 CG TYR A 4 -17.364 0.410 -0.634 1.00 10.00 C ATOM 41 CD1 TYR A 4 -17.471 -0.878 -0.095 1.00 10.00 C ATOM 42 CD2 TYR A 4 -17.014 0.579 -1.979 1.00 10.00 C ATOM 43 CE1 TYR A 4 -17.230 -1.995 -0.901 1.00 10.00 C ATOM 44 CE2 TYR A 4 -16.772 -0.538 -2.785 1.00 10.00 C ATOM 45 CZ TYR A 4 -16.880 -1.825 -2.246 1.00 10.00 C ATOM 46 OH TYR A 4 -16.640 -2.927 -3.041 1.00 10.00 O ATOM 0 H TYR A 4 -17.563 3.606 1.568 1.00 10.00 H new ATOM 0 HA TYR A 4 -16.387 0.978 1.929 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -18.558 1.492 0.780 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -17.731 2.508 -0.384 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -17.740 -1.009 0.943 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -16.931 1.572 -2.394 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -17.314 -2.989 -0.486 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -16.502 -0.408 -3.823 1.00 10.00 H new ATOM 0 HH TYR A 4 -16.410 -2.633 -3.947 1.00 10.00 H new ATOM 56 N VAL A 5 -14.937 2.819 -0.397 1.00 10.00 N ATOM 57 CA VAL A 5 -13.645 2.909 -1.157 1.00 10.00 C ATOM 58 C VAL A 5 -12.475 3.161 -0.196 1.00 10.00 C ATOM 59 O VAL A 5 -11.424 2.568 -0.338 1.00 10.00 O ATOM 60 CB VAL A 5 -13.803 4.073 -2.152 1.00 10.00 C ATOM 61 CG1 VAL A 5 -14.993 3.807 -3.079 1.00 10.00 C ATOM 62 CG2 VAL A 5 -14.027 5.390 -1.402 1.00 10.00 C ATOM 0 H VAL A 5 -15.623 3.541 -0.619 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.428 1.979 -1.682 1.00 10.00 H new ATOM 0 HB VAL A 5 -12.890 4.151 -2.742 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -15.100 4.634 -3.781 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -14.825 2.882 -3.631 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -15.903 3.715 -2.486 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -14.137 6.203 -2.119 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -14.931 5.315 -0.797 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -13.173 5.590 -0.755 1.00 10.00 H new ATOM 72 N LEU A 6 -12.652 4.015 0.790 1.00 10.00 N ATOM 73 CA LEU A 6 -11.542 4.276 1.765 1.00 10.00 C ATOM 74 C LEU A 6 -11.122 2.958 2.420 1.00 10.00 C ATOM 75 O LEU A 6 -9.950 2.697 2.612 1.00 10.00 O ATOM 76 CB LEU A 6 -12.123 5.241 2.806 1.00 10.00 C ATOM 77 CG LEU A 6 -11.486 6.624 2.632 1.00 10.00 C ATOM 78 CD1 LEU A 6 -12.197 7.381 1.508 1.00 10.00 C ATOM 79 CD2 LEU A 6 -11.618 7.412 3.939 1.00 10.00 C ATOM 0 H LEU A 6 -13.511 4.538 0.960 1.00 10.00 H new ATOM 0 HA LEU A 6 -10.659 4.701 1.287 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -13.205 5.310 2.690 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -11.933 4.865 3.812 1.00 10.00 H new ATOM 0 HG LEU A 6 -10.432 6.508 2.379 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -11.742 8.364 1.387 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -12.105 6.821 0.577 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -13.251 7.498 1.758 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -11.166 8.396 3.818 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -12.673 7.526 4.190 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -11.110 6.875 4.740 1.00 10.00 H new ATOM 91 N ASP A 7 -12.074 2.114 2.732 1.00 10.00 N ATOM 92 CA ASP A 7 -11.739 0.792 3.337 1.00 10.00 C ATOM 93 C ASP A 7 -10.985 -0.051 2.304 1.00 10.00 C ATOM 94 O ASP A 7 -10.038 -0.737 2.622 1.00 10.00 O ATOM 95 CB ASP A 7 -13.090 0.148 3.672 1.00 10.00 C ATOM 96 CG ASP A 7 -13.058 -0.427 5.091 1.00 10.00 C ATOM 97 OD1 ASP A 7 -12.745 0.316 6.008 1.00 10.00 O ATOM 98 OD2 ASP A 7 -13.356 -1.600 5.236 1.00 10.00 O ATOM 0 H ASP A 7 -13.070 2.286 2.593 1.00 10.00 H new ATOM 0 HA ASP A 7 -11.109 0.878 4.222 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.886 0.888 3.588 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -13.313 -0.642 2.955 1.00 10.00 H new ATOM 103 N LEU A 8 -11.406 0.014 1.062 1.00 10.00 N ATOM 104 CA LEU A 8 -10.732 -0.766 -0.024 1.00 10.00 C ATOM 105 C LEU A 8 -9.318 -0.229 -0.288 1.00 10.00 C ATOM 106 O LEU A 8 -8.433 -0.976 -0.663 1.00 10.00 O ATOM 107 CB LEU A 8 -11.618 -0.581 -1.257 1.00 10.00 C ATOM 108 CG LEU A 8 -12.198 -1.936 -1.664 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.662 -2.019 -1.224 1.00 10.00 C ATOM 110 CD2 LEU A 8 -12.113 -2.094 -3.184 1.00 10.00 C ATOM 0 H LEU A 8 -12.196 0.580 0.752 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.617 -1.816 0.244 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.422 0.122 -1.040 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -11.038 -0.159 -2.077 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.629 -2.732 -1.184 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -14.075 -2.985 -1.514 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.723 -1.909 -0.141 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -14.231 -1.222 -1.703 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.527 -3.060 -3.473 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.681 -1.298 -3.665 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -11.071 -2.037 -3.498 1.00 10.00 H new ATOM 122 N ILE A 9 -9.095 1.053 -0.087 1.00 10.00 N ATOM 123 CA ILE A 9 -7.724 1.628 -0.312 1.00 10.00 C ATOM 124 C ILE A 9 -6.679 0.789 0.441 1.00 10.00 C ATOM 125 O ILE A 9 -5.536 0.698 0.038 1.00 10.00 O ATOM 126 CB ILE A 9 -7.782 3.058 0.247 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.631 3.945 -0.679 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.367 3.642 0.353 1.00 10.00 C ATOM 129 CD1 ILE A 9 -7.888 4.205 -1.994 1.00 10.00 C ATOM 0 H ILE A 9 -9.799 1.723 0.222 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.441 1.625 -1.365 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.233 3.029 1.239 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -9.586 3.461 -0.883 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -8.852 4.891 -0.185 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -6.421 4.656 0.750 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -5.767 3.022 1.019 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -5.907 3.663 -0.635 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -8.501 4.834 -2.640 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -6.945 4.709 -1.785 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -7.690 3.257 -2.494 1.00 10.00 H new ATOM 141 N TYR A 10 -7.080 0.167 1.526 1.00 10.00 N ATOM 142 CA TYR A 10 -6.136 -0.689 2.316 1.00 10.00 C ATOM 143 C TYR A 10 -5.517 -1.773 1.414 1.00 10.00 C ATOM 144 O TYR A 10 -4.346 -2.087 1.524 1.00 10.00 O ATOM 145 CB TYR A 10 -7.000 -1.295 3.446 1.00 10.00 C ATOM 146 CG TYR A 10 -7.288 -2.770 3.208 1.00 10.00 C ATOM 147 CD1 TYR A 10 -8.403 -3.161 2.450 1.00 10.00 C ATOM 148 CD2 TYR A 10 -6.445 -3.743 3.758 1.00 10.00 C ATOM 149 CE1 TYR A 10 -8.671 -4.519 2.245 1.00 10.00 C ATOM 150 CE2 TYR A 10 -6.714 -5.103 3.550 1.00 10.00 C ATOM 151 CZ TYR A 10 -7.825 -5.491 2.795 1.00 10.00 C ATOM 152 OH TYR A 10 -8.091 -6.831 2.596 1.00 10.00 O ATOM 0 H TYR A 10 -8.027 0.216 1.900 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.295 -0.128 2.724 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -6.487 -1.174 4.400 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.940 -0.748 3.518 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -9.055 -2.413 2.024 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -5.587 -3.446 4.343 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -9.530 -4.818 1.663 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -6.062 -5.852 3.974 1.00 10.00 H new ATOM 0 HH TYR A 10 -7.406 -7.370 3.044 1.00 10.00 H new ATOM 162 N SER A 11 -6.294 -2.331 0.516 1.00 10.00 N ATOM 163 CA SER A 11 -5.756 -3.378 -0.407 1.00 10.00 C ATOM 164 C SER A 11 -4.871 -2.711 -1.468 1.00 10.00 C ATOM 165 O SER A 11 -3.812 -3.206 -1.811 1.00 10.00 O ATOM 166 CB SER A 11 -6.993 -4.020 -1.046 1.00 10.00 C ATOM 167 OG SER A 11 -6.612 -5.203 -1.741 1.00 10.00 O ATOM 0 H SER A 11 -7.280 -2.105 0.383 1.00 10.00 H new ATOM 0 HA SER A 11 -5.144 -4.122 0.103 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.729 -4.258 -0.278 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.465 -3.318 -1.734 1.00 10.00 H new ATOM 0 HG SER A 11 -7.404 -5.613 -2.147 1.00 10.00 H new ATOM 173 N LEU A 12 -5.292 -1.574 -1.968 1.00 10.00 N ATOM 174 CA LEU A 12 -4.478 -0.842 -2.988 1.00 10.00 C ATOM 175 C LEU A 12 -3.154 -0.391 -2.361 1.00 10.00 C ATOM 176 O LEU A 12 -2.101 -0.495 -2.962 1.00 10.00 O ATOM 177 CB LEU A 12 -5.331 0.374 -3.381 1.00 10.00 C ATOM 178 CG LEU A 12 -5.495 0.442 -4.903 1.00 10.00 C ATOM 179 CD1 LEU A 12 -4.129 0.647 -5.565 1.00 10.00 C ATOM 180 CD2 LEU A 12 -6.123 -0.859 -5.416 1.00 10.00 C ATOM 0 H LEU A 12 -6.169 -1.120 -1.712 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.234 -1.460 -3.852 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.310 0.308 -2.906 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -4.861 1.288 -3.018 1.00 10.00 H new ATOM 0 HG LEU A 12 -6.145 1.280 -5.153 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -4.252 0.694 -6.647 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -3.688 1.578 -5.209 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -3.473 -0.186 -5.311 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -6.237 -0.806 -6.499 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -5.478 -1.700 -5.160 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -7.101 -0.998 -4.954 1.00 10.00 H new ATOM 192 N HIS A 13 -3.211 0.101 -1.151 1.00 10.00 N ATOM 193 CA HIS A 13 -1.969 0.559 -0.455 1.00 10.00 C ATOM 194 C HIS A 13 -1.052 -0.631 -0.160 1.00 10.00 C ATOM 195 O HIS A 13 0.155 -0.500 -0.167 1.00 10.00 O ATOM 196 CB HIS A 13 -2.446 1.202 0.851 1.00 10.00 C ATOM 197 CG HIS A 13 -1.518 2.327 1.218 1.00 10.00 C ATOM 198 ND1 HIS A 13 -0.284 2.105 1.813 1.00 10.00 N ATOM 199 CD2 HIS A 13 -1.626 3.688 1.078 1.00 10.00 C ATOM 200 CE1 HIS A 13 0.294 3.304 2.006 1.00 10.00 C ATOM 201 NE2 HIS A 13 -0.481 4.303 1.576 1.00 10.00 N ATOM 0 H HIS A 13 -4.070 0.206 -0.611 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.397 1.258 -1.066 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.463 1.577 0.735 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.469 0.459 1.648 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -2.471 4.204 0.647 1.00 10.00 H new ATOM 0 HE1 HIS A 13 1.267 3.442 2.454 1.00 10.00 H new ATOM 0 HE2 HIS A 13 -0.278 5.302 1.606 1.00 10.00 H new ATOM 209 N LYS A 14 -1.611 -1.791 0.094 1.00 10.00 N ATOM 210 CA LYS A 14 -0.763 -2.991 0.380 1.00 10.00 C ATOM 211 C LYS A 14 0.165 -3.277 -0.807 1.00 10.00 C ATOM 212 O LYS A 14 1.280 -3.732 -0.636 1.00 10.00 O ATOM 213 CB LYS A 14 -1.752 -4.145 0.594 1.00 10.00 C ATOM 214 CG LYS A 14 -0.990 -5.436 0.918 1.00 10.00 C ATOM 215 CD LYS A 14 -0.090 -5.213 2.137 1.00 10.00 C ATOM 216 CE LYS A 14 0.368 -6.565 2.696 1.00 10.00 C ATOM 217 NZ LYS A 14 -0.696 -6.976 3.661 1.00 10.00 N ATOM 0 H LYS A 14 -2.617 -1.958 0.115 1.00 10.00 H new ATOM 0 HA LYS A 14 -0.124 -2.847 1.251 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -2.436 -3.903 1.408 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -2.358 -4.286 -0.301 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -1.693 -6.245 1.116 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -0.389 -5.740 0.061 1.00 10.00 H new ATOM 0 HD2 LYS A 14 0.775 -4.612 1.857 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -0.630 -4.656 2.903 1.00 10.00 H new ATOM 0 HE2 LYS A 14 0.482 -7.301 1.900 1.00 10.00 H new ATOM 0 HE3 LYS A 14 1.335 -6.478 3.191 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -0.447 -7.894 4.082 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -0.778 -6.262 4.412 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -1.604 -7.059 3.162 1.00 10.00 H new ATOM 231 N GLN A 15 -0.281 -2.989 -2.003 1.00 10.00 N ATOM 232 CA GLN A 15 0.581 -3.219 -3.204 1.00 10.00 C ATOM 233 C GLN A 15 1.597 -2.076 -3.340 1.00 10.00 C ATOM 234 O GLN A 15 2.669 -2.249 -3.886 1.00 10.00 O ATOM 235 CB GLN A 15 -0.370 -3.246 -4.403 1.00 10.00 C ATOM 236 CG GLN A 15 0.238 -4.111 -5.512 1.00 10.00 C ATOM 237 CD GLN A 15 -0.868 -4.626 -6.439 1.00 10.00 C ATOM 238 OE1 GLN A 15 -0.842 -4.381 -7.628 1.00 10.00 O ATOM 239 NE2 GLN A 15 -1.842 -5.341 -5.943 1.00 10.00 N ATOM 0 H GLN A 15 -1.205 -2.604 -2.201 1.00 10.00 H new ATOM 0 HA GLN A 15 1.146 -4.148 -3.131 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -1.339 -3.646 -4.104 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -0.542 -2.234 -4.768 1.00 10.00 H new ATOM 0 HG2 GLN A 15 0.961 -3.529 -6.083 1.00 10.00 H new ATOM 0 HG3 GLN A 15 0.778 -4.951 -5.075 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -1.866 -5.548 -4.944 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -2.579 -5.693 -6.554 1.00 10.00 H new ATOM 248 N ILE A 16 1.268 -0.918 -2.829 1.00 10.00 N ATOM 249 CA ILE A 16 2.211 0.239 -2.900 1.00 10.00 C ATOM 250 C ILE A 16 3.212 0.147 -1.744 1.00 10.00 C ATOM 251 O ILE A 16 4.382 0.441 -1.893 1.00 10.00 O ATOM 252 CB ILE A 16 1.326 1.485 -2.759 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.450 1.634 -4.008 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.201 2.733 -2.601 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.732 2.555 -3.701 1.00 10.00 C ATOM 0 H ILE A 16 0.382 -0.723 -2.363 1.00 10.00 H new ATOM 0 HA ILE A 16 2.785 0.262 -3.826 1.00 10.00 H new ATOM 0 HB ILE A 16 0.694 1.376 -1.878 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.038 2.042 -4.830 1.00 10.00 H new ATOM 0 HG13 ILE A 16 0.089 0.657 -4.329 1.00 10.00 H new ATOM 0 HG21 ILE A 16 1.565 3.613 -2.502 1.00 10.00 H new ATOM 0 HG22 ILE A 16 2.822 2.632 -1.711 1.00 10.00 H new ATOM 0 HG23 ILE A 16 2.839 2.844 -3.478 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -1.353 2.659 -4.591 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -1.325 2.128 -2.892 1.00 10.00 H new ATOM 0 HD13 ILE A 16 -0.361 3.535 -3.401 1.00 10.00 H new ATOM 267 N ASN A 17 2.747 -0.268 -0.595 1.00 10.00 N ATOM 268 CA ASN A 17 3.642 -0.395 0.596 1.00 10.00 C ATOM 269 C ASN A 17 4.596 -1.584 0.428 1.00 10.00 C ATOM 270 O ASN A 17 5.766 -1.487 0.742 1.00 10.00 O ATOM 271 CB ASN A 17 2.696 -0.623 1.781 1.00 10.00 C ATOM 272 CG ASN A 17 3.042 0.352 2.912 1.00 10.00 C ATOM 273 OD1 ASN A 17 3.266 -0.057 4.033 1.00 10.00 O ATOM 274 ND2 ASN A 17 3.089 1.634 2.666 1.00 10.00 N ATOM 0 H ASN A 17 1.775 -0.527 -0.428 1.00 10.00 H new ATOM 0 HA ASN A 17 4.266 0.487 0.736 1.00 10.00 H new ATOM 0 HB2 ASN A 17 1.662 -0.479 1.467 1.00 10.00 H new ATOM 0 HB3 ASN A 17 2.781 -1.651 2.135 1.00 10.00 H new ATOM 0 HD21 ASN A 17 3.314 2.289 3.415 1.00 10.00 H new ATOM 0 HD22 ASN A 17 2.901 1.980 1.725 1.00 10.00 H new ATOM 281 N ARG A 18 4.110 -2.702 -0.063 1.00 10.00 N ATOM 282 CA ARG A 18 5.006 -3.895 -0.248 1.00 10.00 C ATOM 283 C ARG A 18 6.157 -3.564 -1.212 1.00 10.00 C ATOM 284 O ARG A 18 7.257 -4.063 -1.066 1.00 10.00 O ATOM 285 CB ARG A 18 4.116 -5.012 -0.816 1.00 10.00 C ATOM 286 CG ARG A 18 3.547 -4.608 -2.183 1.00 10.00 C ATOM 287 CD ARG A 18 4.436 -5.158 -3.303 1.00 10.00 C ATOM 288 NE ARG A 18 3.984 -6.564 -3.504 1.00 10.00 N ATOM 289 CZ ARG A 18 4.643 -7.549 -2.956 1.00 10.00 C ATOM 290 NH1 ARG A 18 5.765 -7.957 -3.488 1.00 10.00 N ATOM 291 NH2 ARG A 18 4.180 -8.121 -1.875 1.00 10.00 N ATOM 0 H ARG A 18 3.139 -2.841 -0.342 1.00 10.00 H new ATOM 0 HA ARG A 18 5.465 -4.199 0.693 1.00 10.00 H new ATOM 0 HB2 ARG A 18 4.694 -5.931 -0.914 1.00 10.00 H new ATOM 0 HB3 ARG A 18 3.300 -5.221 -0.124 1.00 10.00 H new ATOM 0 HG2 ARG A 18 2.532 -4.991 -2.291 1.00 10.00 H new ATOM 0 HG3 ARG A 18 3.487 -3.522 -2.255 1.00 10.00 H new ATOM 0 HD2 ARG A 18 4.325 -4.574 -4.217 1.00 10.00 H new ATOM 0 HD3 ARG A 18 5.489 -5.119 -3.025 1.00 10.00 H new ATOM 0 HE ARG A 18 3.158 -6.757 -4.071 1.00 10.00 H new ATOM 0 HH11 ARG A 18 6.124 -7.506 -4.330 1.00 10.00 H new ATOM 0 HH12 ARG A 18 6.282 -8.726 -3.062 1.00 10.00 H new ATOM 0 HH21 ARG A 18 3.306 -7.798 -1.461 1.00 10.00 H new ATOM 0 HH22 ARG A 18 4.693 -8.891 -1.445 1.00 10.00 H new ATOM 305 N GLY A 19 5.916 -2.721 -2.188 1.00 10.00 N ATOM 306 CA GLY A 19 6.996 -2.350 -3.149 1.00 10.00 C ATOM 307 C GLY A 19 7.888 -1.278 -2.513 1.00 10.00 C ATOM 308 O GLY A 19 9.084 -1.256 -2.720 1.00 10.00 O ATOM 0 H GLY A 19 5.015 -2.274 -2.358 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.589 -3.228 -3.406 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.562 -1.976 -4.076 1.00 10.00 H new ATOM 312 N LEU A 20 7.307 -0.394 -1.734 1.00 10.00 N ATOM 313 CA LEU A 20 8.108 0.681 -1.068 1.00 10.00 C ATOM 314 C LEU A 20 9.210 0.064 -0.205 1.00 10.00 C ATOM 315 O LEU A 20 10.374 0.395 -0.337 1.00 10.00 O ATOM 316 CB LEU A 20 7.098 1.441 -0.193 1.00 10.00 C ATOM 317 CG LEU A 20 7.753 2.670 0.461 1.00 10.00 C ATOM 318 CD1 LEU A 20 8.686 2.233 1.595 1.00 10.00 C ATOM 319 CD2 LEU A 20 8.551 3.455 -0.585 1.00 10.00 C ATOM 0 H LEU A 20 6.308 -0.372 -1.531 1.00 10.00 H new ATOM 0 HA LEU A 20 8.601 1.336 -1.787 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.250 1.756 -0.800 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.708 0.778 0.579 1.00 10.00 H new ATOM 0 HG LEU A 20 6.969 3.307 0.871 1.00 10.00 H new ATOM 0 HD11 LEU A 20 9.143 3.112 2.049 1.00 10.00 H new ATOM 0 HD12 LEU A 20 8.114 1.691 2.348 1.00 10.00 H new ATOM 0 HD13 LEU A 20 9.466 1.584 1.195 1.00 10.00 H new ATOM 0 HD21 LEU A 20 9.012 4.324 -0.115 1.00 10.00 H new ATOM 0 HD22 LEU A 20 9.327 2.816 -1.006 1.00 10.00 H new ATOM 0 HD23 LEU A 20 7.883 3.785 -1.380 1.00 10.00 H new ATOM 331 N LYS A 21 8.846 -0.828 0.678 1.00 10.00 N ATOM 332 CA LYS A 21 9.868 -1.470 1.562 1.00 10.00 C ATOM 333 C LYS A 21 10.855 -2.308 0.737 1.00 10.00 C ATOM 334 O LYS A 21 12.002 -2.459 1.104 1.00 10.00 O ATOM 335 CB LYS A 21 9.078 -2.352 2.545 1.00 10.00 C ATOM 336 CG LYS A 21 8.251 -3.397 1.784 1.00 10.00 C ATOM 337 CD LYS A 21 8.948 -4.761 1.856 1.00 10.00 C ATOM 338 CE LYS A 21 7.966 -5.817 2.379 1.00 10.00 C ATOM 339 NZ LYS A 21 8.616 -6.392 3.593 1.00 10.00 N ATOM 0 H LYS A 21 7.887 -1.141 0.827 1.00 10.00 H new ATOM 0 HA LYS A 21 10.465 -0.726 2.090 1.00 10.00 H new ATOM 0 HB2 LYS A 21 9.765 -2.851 3.228 1.00 10.00 H new ATOM 0 HB3 LYS A 21 8.420 -1.731 3.152 1.00 10.00 H new ATOM 0 HG2 LYS A 21 7.251 -3.466 2.213 1.00 10.00 H new ATOM 0 HG3 LYS A 21 8.132 -3.093 0.744 1.00 10.00 H new ATOM 0 HD2 LYS A 21 9.312 -5.046 0.869 1.00 10.00 H new ATOM 0 HD3 LYS A 21 9.817 -4.702 2.512 1.00 10.00 H new ATOM 0 HE2 LYS A 21 7.002 -5.371 2.623 1.00 10.00 H new ATOM 0 HE3 LYS A 21 7.781 -6.587 1.630 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 8.000 -7.122 4.004 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 9.528 -6.817 3.330 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 8.774 -5.638 4.292 1.00 10.00 H new ATOM 353 N LYS A 22 10.420 -2.839 -0.379 1.00 10.00 N ATOM 354 CA LYS A 22 11.331 -3.657 -1.242 1.00 10.00 C ATOM 355 C LYS A 22 12.406 -2.757 -1.871 1.00 10.00 C ATOM 356 O LYS A 22 13.546 -3.156 -2.029 1.00 10.00 O ATOM 357 CB LYS A 22 10.414 -4.268 -2.313 1.00 10.00 C ATOM 358 CG LYS A 22 11.242 -4.796 -3.492 1.00 10.00 C ATOM 359 CD LYS A 22 11.006 -3.908 -4.717 1.00 10.00 C ATOM 360 CE LYS A 22 12.330 -3.672 -5.449 1.00 10.00 C ATOM 361 NZ LYS A 22 11.968 -2.887 -6.664 1.00 10.00 N ATOM 0 H LYS A 22 9.468 -2.741 -0.732 1.00 10.00 H new ATOM 0 HA LYS A 22 11.862 -4.429 -0.685 1.00 10.00 H new ATOM 0 HB2 LYS A 22 9.829 -5.079 -1.880 1.00 10.00 H new ATOM 0 HB3 LYS A 22 9.706 -3.518 -2.665 1.00 10.00 H new ATOM 0 HG2 LYS A 22 12.301 -4.803 -3.233 1.00 10.00 H new ATOM 0 HG3 LYS A 22 10.962 -5.825 -3.716 1.00 10.00 H new ATOM 0 HD2 LYS A 22 10.288 -4.381 -5.388 1.00 10.00 H new ATOM 0 HD3 LYS A 22 10.575 -2.955 -4.409 1.00 10.00 H new ATOM 0 HE2 LYS A 22 13.035 -3.126 -4.822 1.00 10.00 H new ATOM 0 HE3 LYS A 22 12.806 -4.615 -5.717 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 12.826 -2.687 -7.217 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 11.302 -3.434 -7.245 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 11.523 -1.991 -6.379 1.00 10.00 H new ATOM 375 N ILE A 23 12.048 -1.544 -2.216 1.00 10.00 N ATOM 376 CA ILE A 23 13.043 -0.602 -2.823 1.00 10.00 C ATOM 377 C ILE A 23 14.138 -0.277 -1.798 1.00 10.00 C ATOM 378 O ILE A 23 15.313 -0.261 -2.113 1.00 10.00 O ATOM 379 CB ILE A 23 12.241 0.657 -3.185 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.289 0.343 -4.346 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.196 1.778 -3.606 1.00 10.00 C ATOM 382 CD1 ILE A 23 10.098 1.302 -4.303 1.00 10.00 C ATOM 0 H ILE A 23 11.108 -1.164 -2.104 1.00 10.00 H new ATOM 0 HA ILE A 23 13.537 -1.023 -3.698 1.00 10.00 H new ATOM 0 HB ILE A 23 11.667 0.977 -2.315 1.00 10.00 H new ATOM 0 HG12 ILE A 23 11.813 0.440 -5.297 1.00 10.00 H new ATOM 0 HG13 ILE A 23 10.942 -0.688 -4.277 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.622 2.668 -3.862 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.873 2.007 -2.783 1.00 10.00 H new ATOM 0 HG23 ILE A 23 13.774 1.457 -4.473 1.00 10.00 H new ATOM 0 HD11 ILE A 23 9.421 1.079 -5.128 1.00 10.00 H new ATOM 0 HD12 ILE A 23 9.569 1.183 -3.357 1.00 10.00 H new ATOM 0 HD13 ILE A 23 10.454 2.328 -4.393 1.00 10.00 H new ATOM 394 N VAL A 24 13.755 -0.037 -0.572 1.00 10.00 N ATOM 395 CA VAL A 24 14.765 0.270 0.489 1.00 10.00 C ATOM 396 C VAL A 24 15.431 -1.031 0.961 1.00 10.00 C ATOM 397 O VAL A 24 16.581 -1.043 1.355 1.00 10.00 O ATOM 398 CB VAL A 24 13.973 0.926 1.628 1.00 10.00 C ATOM 399 CG1 VAL A 24 14.893 1.168 2.830 1.00 10.00 C ATOM 400 CG2 VAL A 24 13.404 2.267 1.153 1.00 10.00 C ATOM 0 H VAL A 24 12.785 -0.040 -0.257 1.00 10.00 H new ATOM 0 HA VAL A 24 15.559 0.925 0.132 1.00 10.00 H new ATOM 0 HB VAL A 24 13.158 0.264 1.921 1.00 10.00 H new ATOM 0 HG11 VAL A 24 14.325 1.634 3.635 1.00 10.00 H new ATOM 0 HG12 VAL A 24 15.298 0.217 3.175 1.00 10.00 H new ATOM 0 HG13 VAL A 24 15.711 1.826 2.536 1.00 10.00 H new ATOM 0 HG21 VAL A 24 12.842 2.731 1.963 1.00 10.00 H new ATOM 0 HG22 VAL A 24 14.221 2.924 0.855 1.00 10.00 H new ATOM 0 HG23 VAL A 24 12.744 2.101 0.302 1.00 10.00 H new ATOM 410 N LEU A 25 14.709 -2.123 0.912 1.00 10.00 N ATOM 411 CA LEU A 25 15.277 -3.438 1.344 1.00 10.00 C ATOM 412 C LEU A 25 16.411 -3.862 0.397 1.00 10.00 C ATOM 413 O LEU A 25 17.457 -4.301 0.834 1.00 10.00 O ATOM 414 CB LEU A 25 14.098 -4.419 1.264 1.00 10.00 C ATOM 415 CG LEU A 25 14.595 -5.862 1.388 1.00 10.00 C ATOM 416 CD1 LEU A 25 15.213 -6.078 2.771 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.417 -6.823 1.204 1.00 10.00 C ATOM 0 H LEU A 25 13.742 -2.160 0.589 1.00 10.00 H new ATOM 0 HA LEU A 25 15.706 -3.401 2.346 1.00 10.00 H new ATOM 0 HB2 LEU A 25 13.383 -4.204 2.059 1.00 10.00 H new ATOM 0 HB3 LEU A 25 13.572 -4.289 0.318 1.00 10.00 H new ATOM 0 HG LEU A 25 15.347 -6.051 0.622 1.00 10.00 H new ATOM 0 HD11 LEU A 25 15.565 -7.106 2.855 1.00 10.00 H new ATOM 0 HD12 LEU A 25 16.051 -5.395 2.906 1.00 10.00 H new ATOM 0 HD13 LEU A 25 14.463 -5.887 3.539 1.00 10.00 H new ATOM 0 HD21 LEU A 25 13.769 -7.851 1.292 1.00 10.00 H new ATOM 0 HD22 LEU A 25 12.666 -6.630 1.970 1.00 10.00 H new ATOM 0 HD23 LEU A 25 12.976 -6.674 0.218 1.00 10.00 H new ATOM 429 N GLY A 26 16.208 -3.734 -0.892 1.00 10.00 N ATOM 430 CA GLY A 26 17.270 -4.128 -1.865 1.00 10.00 C ATOM 431 C GLY A 26 17.996 -2.877 -2.364 1.00 10.00 C ATOM 432 O GLY A 26 19.094 -2.576 -1.936 1.00 10.00 O ATOM 0 H GLY A 26 15.351 -3.373 -1.311 1.00 10.00 H new ATOM 0 HA2 GLY A 26 17.978 -4.807 -1.391 1.00 10.00 H new ATOM 0 HA3 GLY A 26 16.828 -4.664 -2.705 1.00 10.00 H new ATOM 436 N TRP A 27 17.385 -2.147 -3.265 1.00 10.00 N ATOM 437 CA TRP A 27 18.027 -0.904 -3.804 1.00 10.00 C ATOM 438 C TRP A 27 17.011 -0.089 -4.619 1.00 10.00 C ATOM 439 O TRP A 27 15.970 -0.589 -5.009 1.00 10.00 O ATOM 440 CB TRP A 27 19.183 -1.387 -4.697 1.00 10.00 C ATOM 441 CG TRP A 27 18.656 -2.204 -5.839 1.00 10.00 C ATOM 442 CD1 TRP A 27 18.444 -3.540 -5.808 1.00 10.00 C ATOM 443 CD2 TRP A 27 18.280 -1.761 -7.175 1.00 10.00 C ATOM 444 NE1 TRP A 27 17.958 -3.943 -7.039 1.00 10.00 N ATOM 445 CE2 TRP A 27 17.840 -2.884 -7.915 1.00 10.00 C ATOM 446 CE3 TRP A 27 18.277 -0.507 -7.810 1.00 10.00 C ATOM 447 CZ2 TRP A 27 17.412 -2.765 -9.238 1.00 10.00 C ATOM 448 CZ3 TRP A 27 17.847 -0.384 -9.141 1.00 10.00 C ATOM 449 CH2 TRP A 27 17.415 -1.510 -9.853 1.00 10.00 C ATOM 0 H TRP A 27 16.466 -2.358 -3.653 1.00 10.00 H new ATOM 0 HA TRP A 27 18.386 -0.254 -3.006 1.00 10.00 H new ATOM 0 HB2 TRP A 27 19.737 -0.530 -5.080 1.00 10.00 H new ATOM 0 HB3 TRP A 27 19.882 -1.981 -4.108 1.00 10.00 H new ATOM 0 HD1 TRP A 27 18.625 -4.186 -4.961 1.00 10.00 H new ATOM 0 HE1 TRP A 27 17.716 -4.906 -7.271 1.00 10.00 H new ATOM 0 HE3 TRP A 27 18.608 0.368 -7.270 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 17.081 -3.637 -9.783 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 17.849 0.585 -9.619 1.00 10.00 H new ATOM 0 HH2 TRP A 27 17.085 -1.409 -10.876 1.00 10.00 H new ATOM 460 N ALA A 28 17.306 1.162 -4.876 1.00 10.00 N ATOM 461 CA ALA A 28 16.365 2.017 -5.663 1.00 10.00 C ATOM 462 C ALA A 28 16.998 2.421 -7.001 1.00 10.00 C ATOM 463 O ALA A 28 16.353 2.227 -8.017 1.00 10.00 O ATOM 464 CB ALA A 28 16.122 3.250 -4.788 1.00 10.00 C ATOM 465 OXT ALA A 28 18.115 2.918 -6.987 1.00 10.00 O ATOM 0 H ALA A 28 18.161 1.629 -4.573 1.00 10.00 H new ATOM 0 HA ALA A 28 15.438 1.495 -5.900 1.00 10.00 H new ATOM 0 HB1 ALA A 28 15.439 3.929 -5.298 1.00 10.00 H new ATOM 0 HB2 ALA A 28 15.686 2.942 -3.838 1.00 10.00 H new ATOM 0 HB3 ALA A 28 17.069 3.758 -4.605 1.00 10.00 H new TER 471 ALA A 28