USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=5 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 Set 1.1: A 13 HIS : no HD1:sc= -0.182 X(o=-0.38,f=0.056) USER MOD Set 1.2: A 17 ASN : amide:sc= -0.193 X(o=-0.38,f=0.056) USER MOD Single : A 1 SER N :NH3+ 154:sc= 0.149 (180deg=0.0169) USER MOD Single : A 1 SER OG : rot 180:sc= 0.111 USER MOD Single : A 3 ASN : amide:sc= -0.402 K(o=-0.4,f=-8.3!) 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -1.68 K(o=-1.7,f=-3.8!) 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 -19.100 4.374 10.007 1.00 10.00 N ATOM 2 CA SER A 1 -19.595 5.738 9.646 1.00 10.00 C ATOM 3 C SER A 1 -20.410 5.686 8.346 1.00 10.00 C ATOM 4 O SER A 1 -21.590 5.979 8.336 1.00 10.00 O ATOM 5 CB SER A 1 -18.338 6.593 9.462 1.00 10.00 C ATOM 6 OG SER A 1 -17.501 6.454 10.602 1.00 10.00 O ATOM 0 H1 SER A 1 -18.237 4.459 10.581 1.00 10.00 H new ATOM 0 H2 SER A 1 -19.830 3.873 10.552 1.00 10.00 H new ATOM 0 H3 SER A 1 -18.889 3.841 9.140 1.00 10.00 H new ATOM 0 HA SER A 1 -20.252 6.148 10.413 1.00 10.00 H new ATOM 0 HB2 SER A 1 -17.803 6.284 8.564 1.00 10.00 H new ATOM 0 HB3 SER A 1 -18.613 7.639 9.325 1.00 10.00 H new ATOM 0 HG SER A 1 -16.695 6.999 10.485 1.00 10.00 H new ATOM 14 N GLY A 2 -19.789 5.314 7.252 1.00 10.00 N ATOM 15 CA GLY A 2 -20.524 5.242 5.955 1.00 10.00 C ATOM 16 C GLY A 2 -19.537 5.388 4.794 1.00 10.00 C ATOM 17 O GLY A 2 -19.597 6.336 4.034 1.00 10.00 O ATOM 0 H GLY A 2 -18.803 5.057 7.204 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -21.053 4.292 5.878 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -21.275 6.030 5.908 1.00 10.00 H new ATOM 21 N ASN A 3 -18.628 4.454 4.653 1.00 10.00 N ATOM 22 CA ASN A 3 -17.631 4.529 3.540 1.00 10.00 C ATOM 23 C ASN A 3 -17.379 3.134 2.955 1.00 10.00 C ATOM 24 O ASN A 3 -17.884 2.142 3.448 1.00 10.00 O ATOM 25 CB ASN A 3 -16.351 5.080 4.179 1.00 10.00 C ATOM 26 CG ASN A 3 -15.583 5.933 3.161 1.00 10.00 C ATOM 27 OD1 ASN A 3 -15.503 5.591 1.997 1.00 10.00 O ATOM 28 ND2 ASN A 3 -15.009 7.038 3.553 1.00 10.00 N ATOM 0 H ASN A 3 -18.534 3.641 5.262 1.00 10.00 H new ATOM 0 HA ASN A 3 -17.980 5.159 2.722 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -16.601 5.680 5.054 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -15.724 4.258 4.524 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -14.496 7.611 2.884 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -15.074 7.328 4.529 1.00 10.00 H new ATOM 35 N TYR A 4 -16.595 3.059 1.910 1.00 10.00 N ATOM 36 CA TYR A 4 -16.291 1.738 1.281 1.00 10.00 C ATOM 37 C TYR A 4 -14.939 1.798 0.559 1.00 10.00 C ATOM 38 O TYR A 4 -14.074 0.973 0.782 1.00 10.00 O ATOM 39 CB TYR A 4 -17.428 1.497 0.283 1.00 10.00 C ATOM 40 CG TYR A 4 -17.536 0.019 -0.008 1.00 10.00 C ATOM 41 CD1 TYR A 4 -18.215 -0.821 0.883 1.00 10.00 C ATOM 42 CD2 TYR A 4 -16.955 -0.512 -1.166 1.00 10.00 C ATOM 43 CE1 TYR A 4 -18.314 -2.191 0.615 1.00 10.00 C ATOM 44 CE2 TYR A 4 -17.054 -1.882 -1.434 1.00 10.00 C ATOM 45 CZ TYR A 4 -17.734 -2.721 -0.543 1.00 10.00 C ATOM 46 OH TYR A 4 -17.832 -4.072 -0.807 1.00 10.00 O ATOM 0 H TYR A 4 -16.150 3.861 1.463 1.00 10.00 H new ATOM 0 HA TYR A 4 -16.224 0.936 2.016 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -18.369 1.868 0.690 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -17.240 2.047 -0.639 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -18.662 -0.412 1.777 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -16.430 0.136 -1.853 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -18.838 -2.839 1.302 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -16.606 -2.292 -2.327 1.00 10.00 H new ATOM 0 HH TYR A 4 -17.376 -4.274 -1.651 1.00 10.00 H new ATOM 56 N VAL A 5 -14.752 2.774 -0.300 1.00 10.00 N ATOM 57 CA VAL A 5 -13.451 2.893 -1.035 1.00 10.00 C ATOM 58 C VAL A 5 -12.307 3.168 -0.048 1.00 10.00 C ATOM 59 O VAL A 5 -11.225 2.635 -0.192 1.00 10.00 O ATOM 60 CB VAL A 5 -13.618 4.063 -2.023 1.00 10.00 C ATOM 61 CG1 VAL A 5 -14.771 3.765 -2.986 1.00 10.00 C ATOM 62 CG2 VAL A 5 -13.912 5.365 -1.266 1.00 10.00 C ATOM 0 H VAL A 5 -15.442 3.491 -0.523 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.203 1.972 -1.562 1.00 10.00 H new ATOM 0 HB VAL A 5 -12.691 4.180 -2.584 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -14.886 4.595 -3.683 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -14.555 2.852 -3.541 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -15.694 3.636 -2.420 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -14.027 6.182 -1.978 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -14.831 5.252 -0.691 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -13.086 5.587 -0.590 1.00 10.00 H new ATOM 72 N LEU A 6 -12.540 3.978 0.961 1.00 10.00 N ATOM 73 CA LEU A 6 -11.462 4.261 1.964 1.00 10.00 C ATOM 74 C LEU A 6 -11.025 2.950 2.621 1.00 10.00 C ATOM 75 O LEU A 6 -9.847 2.676 2.765 1.00 10.00 O ATOM 76 CB LEU A 6 -12.100 5.197 2.999 1.00 10.00 C ATOM 77 CG LEU A 6 -11.699 6.652 2.720 1.00 10.00 C ATOM 78 CD1 LEU A 6 -10.178 6.803 2.825 1.00 10.00 C ATOM 79 CD2 LEU A 6 -12.155 7.057 1.315 1.00 10.00 C ATOM 0 H LEU A 6 -13.426 4.453 1.132 1.00 10.00 H new ATOM 0 HA LEU A 6 -10.579 4.714 1.512 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -13.185 5.099 2.968 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -11.783 4.911 4.002 1.00 10.00 H new ATOM 0 HG LEU A 6 -12.178 7.298 3.456 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -9.901 7.838 2.626 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -9.853 6.527 3.828 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -9.696 6.152 2.096 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -11.867 8.091 1.123 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -11.684 6.406 0.578 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -13.238 6.962 1.243 1.00 10.00 H new ATOM 91 N ASP A 7 -11.974 2.128 2.996 1.00 10.00 N ATOM 92 CA ASP A 7 -11.636 0.815 3.622 1.00 10.00 C ATOM 93 C ASP A 7 -10.944 -0.084 2.588 1.00 10.00 C ATOM 94 O ASP A 7 -10.095 -0.882 2.926 1.00 10.00 O ATOM 95 CB ASP A 7 -12.981 0.215 4.048 1.00 10.00 C ATOM 96 CG ASP A 7 -13.059 0.158 5.576 1.00 10.00 C ATOM 97 OD1 ASP A 7 -13.358 1.179 6.172 1.00 10.00 O ATOM 98 OD2 ASP A 7 -12.818 -0.905 6.123 1.00 10.00 O ATOM 0 H ASP A 7 -12.972 2.312 2.894 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.958 0.917 4.469 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.800 0.817 3.655 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -13.092 -0.786 3.631 1.00 10.00 H new ATOM 103 N LEU A 8 -11.303 0.050 1.331 1.00 10.00 N ATOM 104 CA LEU A 8 -10.669 -0.787 0.260 1.00 10.00 C ATOM 105 C LEU A 8 -9.280 -0.245 -0.098 1.00 10.00 C ATOM 106 O LEU A 8 -8.395 -1.001 -0.456 1.00 10.00 O ATOM 107 CB LEU A 8 -11.610 -0.686 -0.941 1.00 10.00 C ATOM 108 CG LEU A 8 -12.149 -2.077 -1.274 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.605 -2.186 -0.817 1.00 10.00 C ATOM 110 CD2 LEU A 8 -12.068 -2.310 -2.785 1.00 10.00 C ATOM 0 H LEU A 8 -12.011 0.706 1.000 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.529 -1.819 0.582 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.433 -0.008 -0.717 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -11.081 -0.273 -1.799 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.551 -2.829 -0.759 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -13.988 -3.178 -1.055 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.662 -2.024 0.259 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -14.204 -1.433 -1.329 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.453 -3.302 -3.021 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.664 -1.557 -3.302 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -11.030 -2.237 -3.109 1.00 10.00 H new ATOM 122 N ILE A 9 -9.077 1.051 0.006 1.00 10.00 N ATOM 123 CA ILE A 9 -7.733 1.639 -0.314 1.00 10.00 C ATOM 124 C ILE A 9 -6.640 0.875 0.446 1.00 10.00 C ATOM 125 O ILE A 9 -5.516 0.777 -0.006 1.00 10.00 O ATOM 126 CB ILE A 9 -7.809 3.104 0.145 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.536 3.936 -0.921 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.399 3.669 0.362 1.00 10.00 C ATOM 129 CD1 ILE A 9 -7.653 4.095 -2.165 1.00 10.00 C ATOM 0 H ILE A 9 -9.784 1.726 0.298 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.488 1.572 -1.374 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.356 3.151 1.087 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -9.474 3.452 -1.192 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -8.788 4.917 -0.517 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -6.469 4.707 0.687 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -5.886 3.084 1.125 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -5.839 3.618 -0.572 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -8.181 4.687 -2.913 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -6.726 4.599 -1.891 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -7.424 3.112 -2.576 1.00 10.00 H new ATOM 141 N TYR A 10 -6.978 0.317 1.585 1.00 10.00 N ATOM 142 CA TYR A 10 -5.978 -0.475 2.372 1.00 10.00 C ATOM 143 C TYR A 10 -5.349 -1.548 1.463 1.00 10.00 C ATOM 144 O TYR A 10 -4.155 -1.785 1.500 1.00 10.00 O ATOM 145 CB TYR A 10 -6.787 -1.098 3.535 1.00 10.00 C ATOM 146 CG TYR A 10 -6.979 -2.593 3.346 1.00 10.00 C ATOM 147 CD1 TYR A 10 -8.091 -3.081 2.644 1.00 10.00 C ATOM 148 CD2 TYR A 10 -6.045 -3.490 3.879 1.00 10.00 C ATOM 149 CE1 TYR A 10 -8.265 -4.459 2.475 1.00 10.00 C ATOM 150 CE2 TYR A 10 -6.220 -4.869 3.710 1.00 10.00 C ATOM 151 CZ TYR A 10 -7.330 -5.354 3.008 1.00 10.00 C ATOM 152 OH TYR A 10 -7.501 -6.714 2.842 1.00 10.00 O ATOM 0 H TYR A 10 -7.906 0.376 2.005 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.154 0.127 2.755 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -6.271 -0.913 4.477 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.760 -0.612 3.603 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -8.814 -2.392 2.233 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -5.188 -3.118 4.421 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -9.121 -4.832 1.933 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -5.498 -5.559 4.121 1.00 10.00 H new ATOM 0 HH TYR A 10 -6.761 -7.192 3.273 1.00 10.00 H new ATOM 162 N SER A 11 -6.150 -2.168 0.628 1.00 10.00 N ATOM 163 CA SER A 11 -5.621 -3.201 -0.313 1.00 10.00 C ATOM 164 C SER A 11 -4.832 -2.502 -1.427 1.00 10.00 C ATOM 165 O SER A 11 -3.798 -2.974 -1.860 1.00 10.00 O ATOM 166 CB SER A 11 -6.861 -3.904 -0.874 1.00 10.00 C ATOM 167 OG SER A 11 -6.464 -5.063 -1.596 1.00 10.00 O ATOM 0 H SER A 11 -7.154 -2.000 0.560 1.00 10.00 H new ATOM 0 HA SER A 11 -4.949 -3.913 0.166 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.533 -4.181 -0.062 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.412 -3.227 -1.527 1.00 10.00 H new ATOM 0 HG SER A 11 -7.258 -5.513 -1.954 1.00 10.00 H new ATOM 173 N LEU A 12 -5.307 -1.364 -1.874 1.00 10.00 N ATOM 174 CA LEU A 12 -4.585 -0.605 -2.942 1.00 10.00 C ATOM 175 C LEU A 12 -3.248 -0.080 -2.401 1.00 10.00 C ATOM 176 O LEU A 12 -2.318 0.157 -3.146 1.00 10.00 O ATOM 177 CB LEU A 12 -5.509 0.566 -3.301 1.00 10.00 C ATOM 178 CG LEU A 12 -6.105 0.353 -4.695 1.00 10.00 C ATOM 179 CD1 LEU A 12 -7.032 1.522 -5.036 1.00 10.00 C ATOM 180 CD2 LEU A 12 -4.979 0.279 -5.732 1.00 10.00 C ATOM 0 H LEU A 12 -6.167 -0.927 -1.543 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.362 -1.228 -3.809 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.308 0.649 -2.564 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -4.951 1.502 -3.274 1.00 10.00 H new ATOM 0 HG LEU A 12 -6.670 -0.579 -4.707 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -7.457 1.372 -6.028 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -7.835 1.576 -4.301 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -6.465 2.453 -5.022 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -5.407 0.127 -6.723 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -4.412 1.210 -5.720 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -4.317 -0.553 -5.491 1.00 10.00 H new ATOM 192 N HIS A 13 -3.153 0.103 -1.109 1.00 10.00 N ATOM 193 CA HIS A 13 -1.888 0.612 -0.503 1.00 10.00 C ATOM 194 C HIS A 13 -0.925 -0.544 -0.204 1.00 10.00 C ATOM 195 O HIS A 13 0.277 -0.389 -0.293 1.00 10.00 O ATOM 196 CB HIS A 13 -2.316 1.302 0.796 1.00 10.00 C ATOM 197 CG HIS A 13 -1.349 2.408 1.115 1.00 10.00 C ATOM 198 ND1 HIS A 13 -1.596 3.729 0.777 1.00 10.00 N ATOM 199 CD2 HIS A 13 -0.127 2.403 1.737 1.00 10.00 C ATOM 200 CE1 HIS A 13 -0.544 4.458 1.194 1.00 10.00 C ATOM 201 NE2 HIS A 13 0.381 3.697 1.786 1.00 10.00 N ATOM 0 H HIS A 13 -3.904 -0.080 -0.444 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.362 1.291 -1.174 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.324 1.704 0.692 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.343 0.580 1.613 1.00 10.00 H new ATOM 0 HD2 HIS A 13 0.367 1.526 2.130 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -0.458 5.527 1.066 1.00 10.00 H new ATOM 0 HE2 HIS A 13 1.268 4.000 2.187 1.00 10.00 H new ATOM 209 N LYS A 14 -1.441 -1.699 0.151 1.00 10.00 N ATOM 210 CA LYS A 14 -0.544 -2.860 0.457 1.00 10.00 C ATOM 211 C LYS A 14 0.240 -3.279 -0.797 1.00 10.00 C ATOM 212 O LYS A 14 1.330 -3.810 -0.699 1.00 10.00 O ATOM 213 CB LYS A 14 -1.469 -3.982 0.961 1.00 10.00 C ATOM 214 CG LYS A 14 -2.090 -4.748 -0.215 1.00 10.00 C ATOM 215 CD LYS A 14 -1.289 -6.029 -0.472 1.00 10.00 C ATOM 216 CE LYS A 14 -1.972 -7.213 0.222 1.00 10.00 C ATOM 217 NZ LYS A 14 -1.109 -8.394 -0.075 1.00 10.00 N ATOM 0 H LYS A 14 -2.439 -1.887 0.242 1.00 10.00 H new ATOM 0 HA LYS A 14 0.205 -2.613 1.209 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -0.904 -4.669 1.591 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -2.258 -3.557 1.581 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -3.129 -4.994 0.006 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -2.093 -4.123 -1.108 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -1.217 -6.215 -1.544 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -0.271 -5.914 -0.099 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -2.054 -7.046 1.296 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -2.984 -7.360 -0.156 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -1.516 -9.242 0.369 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -1.055 -8.534 -1.104 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -0.154 -8.230 0.303 1.00 10.00 H new ATOM 231 N GLN A 15 -0.290 -3.024 -1.970 1.00 10.00 N ATOM 232 CA GLN A 15 0.456 -3.386 -3.218 1.00 10.00 C ATOM 233 C GLN A 15 1.516 -2.313 -3.495 1.00 10.00 C ATOM 234 O GLN A 15 2.569 -2.592 -4.039 1.00 10.00 O ATOM 235 CB GLN A 15 -0.593 -3.460 -4.341 1.00 10.00 C ATOM 236 CG GLN A 15 -1.172 -2.069 -4.638 1.00 10.00 C ATOM 237 CD GLN A 15 -0.593 -1.521 -5.950 1.00 10.00 C ATOM 238 OE1 GLN A 15 0.262 -2.133 -6.562 1.00 10.00 O ATOM 239 NE2 GLN A 15 -1.029 -0.382 -6.414 1.00 10.00 N ATOM 0 H GLN A 15 -1.199 -2.585 -2.117 1.00 10.00 H new ATOM 0 HA GLN A 15 0.977 -4.340 -3.135 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -0.139 -3.870 -5.243 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -1.395 -4.139 -4.051 1.00 10.00 H new ATOM 0 HG2 GLN A 15 -2.258 -2.127 -4.708 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -0.941 -1.389 -3.818 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -1.746 0.135 -5.905 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -0.653 -0.009 -7.286 1.00 10.00 H new ATOM 248 N ILE A 16 1.257 -1.096 -3.083 1.00 10.00 N ATOM 249 CA ILE A 16 2.254 -0.001 -3.271 1.00 10.00 C ATOM 250 C ILE A 16 3.325 -0.136 -2.186 1.00 10.00 C ATOM 251 O ILE A 16 4.496 0.094 -2.417 1.00 10.00 O ATOM 252 CB ILE A 16 1.469 1.308 -3.098 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.447 1.450 -4.231 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.431 2.500 -3.134 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.588 2.513 -3.857 1.00 10.00 C ATOM 0 H ILE A 16 0.392 -0.814 -2.622 1.00 10.00 H new ATOM 0 HA ILE A 16 2.746 -0.032 -4.243 1.00 10.00 H new ATOM 0 HB ILE A 16 0.952 1.288 -2.139 1.00 10.00 H new ATOM 0 HG12 ILE A 16 0.951 1.728 -5.157 1.00 10.00 H new ATOM 0 HG13 ILE A 16 -0.046 0.495 -4.411 1.00 10.00 H new ATOM 0 HG21 ILE A 16 1.868 3.425 -3.011 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.157 2.406 -2.326 1.00 10.00 H new ATOM 0 HG23 ILE A 16 2.953 2.517 -4.091 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -1.314 2.613 -4.663 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -1.100 2.216 -2.942 1.00 10.00 H new ATOM 0 HD13 ILE A 16 -0.088 3.468 -3.699 1.00 10.00 H new ATOM 267 N ASN A 17 2.916 -0.528 -1.006 1.00 10.00 N ATOM 268 CA ASN A 17 3.883 -0.708 0.119 1.00 10.00 C ATOM 269 C ASN A 17 4.757 -1.941 -0.134 1.00 10.00 C ATOM 270 O ASN A 17 5.914 -1.971 0.235 1.00 10.00 O ATOM 271 CB ASN A 17 3.017 -0.903 1.366 1.00 10.00 C ATOM 272 CG ASN A 17 3.232 0.274 2.319 1.00 10.00 C ATOM 273 OD1 ASN A 17 2.645 1.322 2.147 1.00 10.00 O ATOM 274 ND2 ASN A 17 4.059 0.149 3.320 1.00 10.00 N ATOM 0 H ASN A 17 1.945 -0.733 -0.772 1.00 10.00 H new ATOM 0 HA ASN A 17 4.556 0.142 0.227 1.00 10.00 H new ATOM 0 HB2 ASN A 17 1.966 -0.972 1.086 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.277 -1.839 1.861 1.00 10.00 H new ATOM 0 HD21 ASN A 17 4.211 0.931 3.956 1.00 10.00 H new ATOM 0 HD22 ASN A 17 4.553 -0.731 3.466 1.00 10.00 H new ATOM 281 N ARG A 18 4.214 -2.954 -0.774 1.00 10.00 N ATOM 282 CA ARG A 18 5.019 -4.181 -1.068 1.00 10.00 C ATOM 283 C ARG A 18 6.272 -3.791 -1.864 1.00 10.00 C ATOM 284 O ARG A 18 7.377 -4.182 -1.534 1.00 10.00 O ATOM 285 CB ARG A 18 4.093 -5.074 -1.904 1.00 10.00 C ATOM 286 CG ARG A 18 4.807 -6.380 -2.266 1.00 10.00 C ATOM 287 CD ARG A 18 5.129 -7.166 -0.991 1.00 10.00 C ATOM 288 NE ARG A 18 5.122 -8.597 -1.407 1.00 10.00 N ATOM 289 CZ ARG A 18 5.983 -9.432 -0.891 1.00 10.00 C ATOM 290 NH1 ARG A 18 7.168 -9.561 -1.426 1.00 10.00 N ATOM 291 NH2 ARG A 18 5.657 -10.136 0.163 1.00 10.00 N ATOM 0 H ARG A 18 3.249 -2.981 -1.104 1.00 10.00 H new ATOM 0 HA ARG A 18 5.357 -4.692 -0.167 1.00 10.00 H new ATOM 0 HB2 ARG A 18 3.183 -5.291 -1.345 1.00 10.00 H new ATOM 0 HB3 ARG A 18 3.793 -4.551 -2.812 1.00 10.00 H new ATOM 0 HG2 ARG A 18 4.178 -6.979 -2.924 1.00 10.00 H new ATOM 0 HG3 ARG A 18 5.725 -6.164 -2.813 1.00 10.00 H new ATOM 0 HD2 ARG A 18 6.098 -6.878 -0.584 1.00 10.00 H new ATOM 0 HD3 ARG A 18 4.389 -6.977 -0.214 1.00 10.00 H new ATOM 0 HE ARG A 18 4.444 -8.924 -2.095 1.00 10.00 H new ATOM 0 HH11 ARG A 18 7.420 -9.010 -2.246 1.00 10.00 H new ATOM 0 HH12 ARG A 18 7.841 -10.213 -1.023 1.00 10.00 H new ATOM 0 HH21 ARG A 18 4.732 -10.032 0.580 1.00 10.00 H new ATOM 0 HH22 ARG A 18 6.328 -10.789 0.568 1.00 10.00 H new ATOM 305 N GLY A 19 6.105 -3.002 -2.897 1.00 10.00 N ATOM 306 CA GLY A 19 7.277 -2.556 -3.707 1.00 10.00 C ATOM 307 C GLY A 19 8.021 -1.455 -2.941 1.00 10.00 C ATOM 308 O GLY A 19 9.236 -1.391 -2.958 1.00 10.00 O ATOM 0 H GLY A 19 5.203 -2.647 -3.214 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.943 -3.397 -3.900 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.945 -2.183 -4.676 1.00 10.00 H new ATOM 312 N LEU A 20 7.295 -0.594 -2.263 1.00 10.00 N ATOM 313 CA LEU A 20 7.947 0.505 -1.479 1.00 10.00 C ATOM 314 C LEU A 20 8.901 -0.085 -0.433 1.00 10.00 C ATOM 315 O LEU A 20 9.999 0.398 -0.239 1.00 10.00 O ATOM 316 CB LEU A 20 6.785 1.247 -0.805 1.00 10.00 C ATOM 317 CG LEU A 20 7.319 2.406 0.043 1.00 10.00 C ATOM 318 CD1 LEU A 20 7.996 3.439 -0.860 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.154 3.067 0.785 1.00 10.00 C ATOM 0 H LEU A 20 6.276 -0.606 -2.219 1.00 10.00 H new ATOM 0 HA LEU A 20 8.544 1.169 -2.105 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.098 1.627 -1.562 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.219 0.558 -0.178 1.00 10.00 H new ATOM 0 HG LEU A 20 8.045 2.024 0.761 1.00 10.00 H new ATOM 0 HD11 LEU A 20 8.374 4.261 -0.252 1.00 10.00 H new ATOM 0 HD12 LEU A 20 8.824 2.970 -1.392 1.00 10.00 H new ATOM 0 HD13 LEU A 20 7.273 3.822 -1.580 1.00 10.00 H new ATOM 0 HD21 LEU A 20 6.529 3.892 1.390 1.00 10.00 H new ATOM 0 HD22 LEU A 20 5.431 3.446 0.063 1.00 10.00 H new ATOM 0 HD23 LEU A 20 5.671 2.334 1.431 1.00 10.00 H new ATOM 331 N LYS A 21 8.484 -1.133 0.229 1.00 10.00 N ATOM 332 CA LYS A 21 9.354 -1.778 1.261 1.00 10.00 C ATOM 333 C LYS A 21 10.565 -2.444 0.594 1.00 10.00 C ATOM 334 O LYS A 21 11.661 -2.411 1.115 1.00 10.00 O ATOM 335 CB LYS A 21 8.464 -2.827 1.936 1.00 10.00 C ATOM 336 CG LYS A 21 9.158 -3.366 3.190 1.00 10.00 C ATOM 337 CD LYS A 21 8.834 -4.853 3.356 1.00 10.00 C ATOM 338 CE LYS A 21 8.289 -5.106 4.766 1.00 10.00 C ATOM 339 NZ LYS A 21 7.776 -6.506 4.740 1.00 10.00 N ATOM 0 H LYS A 21 7.573 -1.573 0.099 1.00 10.00 H new ATOM 0 HA LYS A 21 9.746 -1.057 1.979 1.00 10.00 H new ATOM 0 HB2 LYS A 21 7.504 -2.386 2.202 1.00 10.00 H new ATOM 0 HB3 LYS A 21 8.259 -3.643 1.243 1.00 10.00 H new ATOM 0 HG2 LYS A 21 10.236 -3.225 3.111 1.00 10.00 H new ATOM 0 HG3 LYS A 21 8.828 -2.811 4.068 1.00 10.00 H new ATOM 0 HD2 LYS A 21 8.100 -5.161 2.611 1.00 10.00 H new ATOM 0 HD3 LYS A 21 9.729 -5.452 3.188 1.00 10.00 H new ATOM 0 HE2 LYS A 21 9.069 -4.986 5.517 1.00 10.00 H new ATOM 0 HE3 LYS A 21 7.496 -4.400 5.015 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 7.387 -6.750 5.673 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 7.029 -6.589 4.021 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 8.554 -7.156 4.508 1.00 10.00 H new ATOM 353 N LYS A 22 10.367 -3.040 -0.554 1.00 10.00 N ATOM 354 CA LYS A 22 11.499 -3.710 -1.273 1.00 10.00 C ATOM 355 C LYS A 22 12.576 -2.685 -1.652 1.00 10.00 C ATOM 356 O LYS A 22 13.757 -2.969 -1.592 1.00 10.00 O ATOM 357 CB LYS A 22 10.867 -4.321 -2.529 1.00 10.00 C ATOM 358 CG LYS A 22 11.919 -5.116 -3.310 1.00 10.00 C ATOM 359 CD LYS A 22 12.259 -4.379 -4.609 1.00 10.00 C ATOM 360 CE LYS A 22 11.274 -4.792 -5.709 1.00 10.00 C ATOM 361 NZ LYS A 22 11.339 -3.700 -6.723 1.00 10.00 N ATOM 0 H LYS A 22 9.466 -3.093 -1.029 1.00 10.00 H new ATOM 0 HA LYS A 22 11.989 -4.463 -0.656 1.00 10.00 H new ATOM 0 HB2 LYS A 22 10.040 -4.973 -2.250 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.453 -3.533 -3.158 1.00 10.00 H new ATOM 0 HG2 LYS A 22 12.817 -5.242 -2.706 1.00 10.00 H new ATOM 0 HG3 LYS A 22 11.543 -6.114 -3.534 1.00 10.00 H new ATOM 0 HD2 LYS A 22 12.212 -3.302 -4.451 1.00 10.00 H new ATOM 0 HD3 LYS A 22 13.279 -4.612 -4.914 1.00 10.00 H new ATOM 0 HE2 LYS A 22 11.551 -5.752 -6.146 1.00 10.00 H new ATOM 0 HE3 LYS A 22 10.265 -4.902 -5.313 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 10.690 -3.915 -7.507 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 11.063 -2.800 -6.282 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 12.310 -3.623 -7.089 1.00 10.00 H new ATOM 375 N ILE A 23 12.174 -1.500 -2.035 1.00 10.00 N ATOM 376 CA ILE A 23 13.172 -0.446 -2.413 1.00 10.00 C ATOM 377 C ILE A 23 14.000 -0.046 -1.185 1.00 10.00 C ATOM 378 O ILE A 23 15.214 0.013 -1.234 1.00 10.00 O ATOM 379 CB ILE A 23 12.337 0.737 -2.924 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.653 0.350 -4.240 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.245 1.947 -3.165 1.00 10.00 C ATOM 382 CD1 ILE A 23 10.388 1.190 -4.425 1.00 10.00 C ATOM 0 H ILE A 23 11.197 -1.214 -2.103 1.00 10.00 H new ATOM 0 HA ILE A 23 13.876 -0.791 -3.170 1.00 10.00 H new ATOM 0 HB ILE A 23 11.584 0.991 -2.178 1.00 10.00 H new ATOM 0 HG12 ILE A 23 12.334 0.510 -5.076 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.400 -0.710 -4.233 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.648 2.784 -3.527 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.733 2.227 -2.232 1.00 10.00 H new ATOM 0 HG23 ILE A 23 14.001 1.692 -3.908 1.00 10.00 H new ATOM 0 HD11 ILE A 23 9.902 0.915 -5.361 1.00 10.00 H new ATOM 0 HD12 ILE A 23 9.706 1.008 -3.595 1.00 10.00 H new ATOM 0 HD13 ILE A 23 10.654 2.247 -4.452 1.00 10.00 H new ATOM 394 N VAL A 24 13.344 0.209 -0.084 1.00 10.00 N ATOM 395 CA VAL A 24 14.076 0.588 1.166 1.00 10.00 C ATOM 396 C VAL A 24 14.827 -0.632 1.714 1.00 10.00 C ATOM 397 O VAL A 24 15.909 -0.516 2.256 1.00 10.00 O ATOM 398 CB VAL A 24 12.990 1.056 2.146 1.00 10.00 C ATOM 399 CG1 VAL A 24 13.598 1.276 3.535 1.00 10.00 C ATOM 400 CG2 VAL A 24 12.387 2.374 1.646 1.00 10.00 C ATOM 0 H VAL A 24 12.329 0.172 0.006 1.00 10.00 H new ATOM 0 HA VAL A 24 14.818 1.369 0.997 1.00 10.00 H new ATOM 0 HB VAL A 24 12.214 0.293 2.209 1.00 10.00 H new ATOM 0 HG11 VAL A 24 12.821 1.608 4.224 1.00 10.00 H new ATOM 0 HG12 VAL A 24 14.028 0.342 3.896 1.00 10.00 H new ATOM 0 HG13 VAL A 24 14.378 2.035 3.475 1.00 10.00 H new ATOM 0 HG21 VAL A 24 11.616 2.708 2.340 1.00 10.00 H new ATOM 0 HG22 VAL A 24 13.169 3.130 1.581 1.00 10.00 H new ATOM 0 HG23 VAL A 24 11.947 2.222 0.661 1.00 10.00 H new ATOM 410 N LEU A 25 14.256 -1.800 1.558 1.00 10.00 N ATOM 411 CA LEU A 25 14.921 -3.047 2.044 1.00 10.00 C ATOM 412 C LEU A 25 16.244 -3.256 1.294 1.00 10.00 C ATOM 413 O LEU A 25 17.235 -3.666 1.870 1.00 10.00 O ATOM 414 CB LEU A 25 13.923 -4.173 1.727 1.00 10.00 C ATOM 415 CG LEU A 25 14.597 -5.542 1.866 1.00 10.00 C ATOM 416 CD1 LEU A 25 15.178 -5.698 3.275 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.561 -6.643 1.622 1.00 10.00 C ATOM 0 H LEU A 25 13.350 -1.944 1.111 1.00 10.00 H new ATOM 0 HA LEU A 25 15.163 -3.012 3.106 1.00 10.00 H new ATOM 0 HB2 LEU A 25 13.069 -4.111 2.402 1.00 10.00 H new ATOM 0 HB3 LEU A 25 13.538 -4.052 0.714 1.00 10.00 H new ATOM 0 HG LEU A 25 15.402 -5.621 1.135 1.00 10.00 H new ATOM 0 HD11 LEU A 25 15.655 -6.674 3.366 1.00 10.00 H new ATOM 0 HD12 LEU A 25 15.915 -4.915 3.453 1.00 10.00 H new ATOM 0 HD13 LEU A 25 14.377 -5.616 4.010 1.00 10.00 H new ATOM 0 HD21 LEU A 25 14.037 -7.619 1.720 1.00 10.00 H new ATOM 0 HD22 LEU A 25 12.758 -6.556 2.354 1.00 10.00 H new ATOM 0 HD23 LEU A 25 13.149 -6.539 0.618 1.00 10.00 H new ATOM 429 N GLY A 26 16.265 -2.968 0.015 1.00 10.00 N ATOM 430 CA GLY A 26 17.519 -3.135 -0.777 1.00 10.00 C ATOM 431 C GLY A 26 18.502 -2.016 -0.422 1.00 10.00 C ATOM 432 O GLY A 26 19.591 -2.267 0.057 1.00 10.00 O ATOM 0 H GLY A 26 15.464 -2.624 -0.514 1.00 10.00 H new ATOM 0 HA2 GLY A 26 17.967 -4.106 -0.568 1.00 10.00 H new ATOM 0 HA3 GLY A 26 17.294 -3.111 -1.843 1.00 10.00 H new ATOM 436 N TRP A 27 18.124 -0.780 -0.652 1.00 10.00 N ATOM 437 CA TRP A 27 19.035 0.361 -0.326 1.00 10.00 C ATOM 438 C TRP A 27 18.253 1.680 -0.295 1.00 10.00 C ATOM 439 O TRP A 27 17.546 2.008 -1.230 1.00 10.00 O ATOM 440 CB TRP A 27 20.073 0.379 -1.455 1.00 10.00 C ATOM 441 CG TRP A 27 21.029 1.511 -1.240 1.00 10.00 C ATOM 442 CD1 TRP A 27 21.170 2.574 -2.065 1.00 10.00 C ATOM 443 CD2 TRP A 27 21.969 1.713 -0.146 1.00 10.00 C ATOM 444 NE1 TRP A 27 22.138 3.415 -1.547 1.00 10.00 N ATOM 445 CE2 TRP A 27 22.660 2.928 -0.364 1.00 10.00 C ATOM 446 CE3 TRP A 27 22.285 0.968 1.005 1.00 10.00 C ATOM 447 CZ2 TRP A 27 23.631 3.387 0.525 1.00 10.00 C ATOM 448 CZ3 TRP A 27 23.263 1.427 1.903 1.00 10.00 C ATOM 449 CH2 TRP A 27 23.933 2.635 1.663 1.00 10.00 C ATOM 0 H TRP A 27 17.224 -0.514 -1.051 1.00 10.00 H new ATOM 0 HA TRP A 27 19.499 0.247 0.654 1.00 10.00 H new ATOM 0 HB2 TRP A 27 20.614 -0.567 -1.481 1.00 10.00 H new ATOM 0 HB3 TRP A 27 19.575 0.488 -2.419 1.00 10.00 H new ATOM 0 HD1 TRP A 27 20.617 2.739 -2.978 1.00 10.00 H new ATOM 0 HE1 TRP A 27 22.431 4.288 -1.985 1.00 10.00 H new ATOM 0 HE3 TRP A 27 21.772 0.037 1.199 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 24.146 4.317 0.335 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 23.500 0.847 2.782 1.00 10.00 H new ATOM 0 HH2 TRP A 27 24.682 2.984 2.358 1.00 10.00 H new ATOM 460 N ALA A 28 18.391 2.435 0.775 1.00 10.00 N ATOM 461 CA ALA A 28 17.676 3.750 0.907 1.00 10.00 C ATOM 462 C ALA A 28 16.152 3.541 0.942 1.00 10.00 C ATOM 463 O ALA A 28 15.619 3.446 2.035 1.00 10.00 O ATOM 464 CB ALA A 28 18.104 4.580 -0.313 1.00 10.00 C ATOM 465 OXT ALA A 28 15.543 3.481 -0.116 1.00 10.00 O ATOM 0 H ALA A 28 18.977 2.191 1.573 1.00 10.00 H new ATOM 0 HA ALA A 28 17.931 4.259 1.836 1.00 10.00 H new ATOM 0 HB1 ALA A 28 17.617 5.555 -0.279 1.00 10.00 H new ATOM 0 HB2 ALA A 28 19.186 4.714 -0.301 1.00 10.00 H new ATOM 0 HB3 ALA A 28 17.813 4.061 -1.226 1.00 10.00 H new TER 471 ALA A 28