USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=7 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 10 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 13 HIS : no HD1:sc= -0.348 X(o=-0.35,f=0) USER MOD Single : A 1 SER N :NH3+ -170:sc= 1.16 (180deg=1.06) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= 0.165 X(o=0.16,f=0) USER MOD Single : A 4 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= -0.0154 K(o=-0.015,f=-0.66) USER MOD Single : A 17 ASN : amide:sc= -0.166 K(o=-0.17,f=-1.1) USER MOD Single : A 21 LYS NZ :NH3+ -162:sc= 0.0287 (180deg=-0.0287) USER MOD Single : A 22 LYS NZ :NH3+ 143:sc= 0.775 (180deg=-1.35) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -16.119 0.551 -3.662 1.00 10.00 N ATOM 2 CA SER A 1 -16.604 -0.776 -4.147 1.00 10.00 C ATOM 3 C SER A 1 -16.665 -1.780 -2.988 1.00 10.00 C ATOM 4 O SER A 1 -15.966 -1.644 -1.999 1.00 10.00 O ATOM 5 CB SER A 1 -15.578 -1.226 -5.190 1.00 10.00 C ATOM 6 OG SER A 1 -16.260 -1.731 -6.330 1.00 10.00 O ATOM 0 H1 SER A 1 -16.243 1.261 -4.412 1.00 10.00 H new ATOM 0 H2 SER A 1 -16.665 0.835 -2.823 1.00 10.00 H new ATOM 0 H3 SER A 1 -15.112 0.483 -3.413 1.00 10.00 H new ATOM 0 HA SER A 1 -17.608 -0.713 -4.566 1.00 10.00 H new ATOM 0 HB2 SER A 1 -14.940 -0.389 -5.474 1.00 10.00 H new ATOM 0 HB3 SER A 1 -14.928 -1.994 -4.770 1.00 10.00 H new ATOM 0 HG SER A 1 -15.607 -2.019 -7.001 1.00 10.00 H new ATOM 14 N GLY A 2 -17.496 -2.788 -3.107 1.00 10.00 N ATOM 15 CA GLY A 2 -17.609 -3.809 -2.021 1.00 10.00 C ATOM 16 C GLY A 2 -18.256 -3.186 -0.779 1.00 10.00 C ATOM 17 O GLY A 2 -17.754 -3.320 0.320 1.00 10.00 O ATOM 0 H GLY A 2 -18.102 -2.947 -3.912 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -18.205 -4.654 -2.366 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -16.621 -4.196 -1.771 1.00 10.00 H new ATOM 21 N ASN A 3 -19.371 -2.509 -0.951 1.00 10.00 N ATOM 22 CA ASN A 3 -20.077 -1.868 0.210 1.00 10.00 C ATOM 23 C ASN A 3 -19.146 -0.905 0.970 1.00 10.00 C ATOM 24 O ASN A 3 -19.242 -0.770 2.177 1.00 10.00 O ATOM 25 CB ASN A 3 -20.508 -3.032 1.111 1.00 10.00 C ATOM 26 CG ASN A 3 -21.820 -2.676 1.817 1.00 10.00 C ATOM 27 OD1 ASN A 3 -22.884 -3.055 1.369 1.00 10.00 O ATOM 28 ND2 ASN A 3 -21.792 -1.959 2.907 1.00 10.00 N ATOM 0 H ASN A 3 -19.826 -2.372 -1.854 1.00 10.00 H new ATOM 0 HA ASN A 3 -20.926 -1.269 -0.120 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -20.637 -3.937 0.517 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -19.732 -3.242 1.847 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -22.662 -1.718 3.381 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -20.900 -1.640 3.285 1.00 10.00 H new ATOM 35 N TYR A 4 -18.256 -0.228 0.269 1.00 10.00 N ATOM 36 CA TYR A 4 -17.316 0.742 0.932 1.00 10.00 C ATOM 37 C TYR A 4 -16.419 0.032 1.968 1.00 10.00 C ATOM 38 O TYR A 4 -16.592 -1.139 2.250 1.00 10.00 O ATOM 39 CB TYR A 4 -18.226 1.784 1.607 1.00 10.00 C ATOM 40 CG TYR A 4 -17.396 2.942 2.110 1.00 10.00 C ATOM 41 CD1 TYR A 4 -16.738 3.782 1.203 1.00 10.00 C ATOM 42 CD2 TYR A 4 -17.277 3.168 3.486 1.00 10.00 C ATOM 43 CE1 TYR A 4 -15.963 4.848 1.673 1.00 10.00 C ATOM 44 CE2 TYR A 4 -16.500 4.232 3.956 1.00 10.00 C ATOM 45 CZ TYR A 4 -15.843 5.072 3.049 1.00 10.00 C ATOM 46 OH TYR A 4 -15.075 6.120 3.511 1.00 10.00 O ATOM 0 H TYR A 4 -18.141 -0.308 -0.741 1.00 10.00 H new ATOM 0 HA TYR A 4 -16.636 1.201 0.215 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -18.973 2.141 0.898 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -18.766 1.326 2.435 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -16.829 3.607 0.141 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -17.785 2.521 4.185 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -15.458 5.498 0.974 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -16.407 4.405 5.018 1.00 10.00 H new ATOM 0 HH TYR A 4 -15.098 6.136 4.491 1.00 10.00 H new ATOM 56 N VAL A 5 -15.452 0.745 2.519 1.00 10.00 N ATOM 57 CA VAL A 5 -14.506 0.162 3.540 1.00 10.00 C ATOM 58 C VAL A 5 -13.497 -0.810 2.898 1.00 10.00 C ATOM 59 O VAL A 5 -12.560 -1.242 3.541 1.00 10.00 O ATOM 60 CB VAL A 5 -15.376 -0.562 4.582 1.00 10.00 C ATOM 61 CG1 VAL A 5 -14.500 -1.030 5.746 1.00 10.00 C ATOM 62 CG2 VAL A 5 -16.448 0.394 5.118 1.00 10.00 C ATOM 0 H VAL A 5 -15.276 1.725 2.299 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.912 0.952 3.999 1.00 10.00 H new ATOM 0 HB VAL A 5 -15.854 -1.421 4.110 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -15.118 -1.543 6.483 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -13.736 -1.713 5.375 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -14.021 -0.168 6.210 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -17.061 -0.124 5.855 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -15.968 1.254 5.585 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -17.078 0.732 4.295 1.00 10.00 H new ATOM 72 N LEU A 6 -13.666 -1.147 1.647 1.00 10.00 N ATOM 73 CA LEU A 6 -12.704 -2.078 0.983 1.00 10.00 C ATOM 74 C LEU A 6 -11.665 -1.281 0.191 1.00 10.00 C ATOM 75 O LEU A 6 -10.485 -1.569 0.235 1.00 10.00 O ATOM 76 CB LEU A 6 -13.553 -2.944 0.046 1.00 10.00 C ATOM 77 CG LEU A 6 -13.851 -4.288 0.717 1.00 10.00 C ATOM 78 CD1 LEU A 6 -14.888 -5.053 -0.107 1.00 10.00 C ATOM 79 CD2 LEU A 6 -12.564 -5.114 0.803 1.00 10.00 C ATOM 0 H LEU A 6 -14.429 -0.818 1.055 1.00 10.00 H new ATOM 0 HA LEU A 6 -12.158 -2.687 1.703 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -14.485 -2.432 -0.194 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -13.026 -3.105 -0.894 1.00 10.00 H new ATOM 0 HG LEU A 6 -14.240 -4.112 1.720 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -15.099 -6.009 0.371 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -15.806 -4.468 -0.170 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -14.499 -5.227 -1.110 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -12.777 -6.070 1.281 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -12.176 -5.288 -0.200 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -11.822 -4.572 1.390 1.00 10.00 H new ATOM 91 N ASP A 7 -12.102 -0.283 -0.530 1.00 10.00 N ATOM 92 CA ASP A 7 -11.154 0.550 -1.337 1.00 10.00 C ATOM 93 C ASP A 7 -10.301 1.442 -0.423 1.00 10.00 C ATOM 94 O ASP A 7 -9.135 1.670 -0.685 1.00 10.00 O ATOM 95 CB ASP A 7 -12.045 1.409 -2.243 1.00 10.00 C ATOM 96 CG ASP A 7 -12.554 0.566 -3.415 1.00 10.00 C ATOM 97 OD1 ASP A 7 -13.462 -0.222 -3.202 1.00 10.00 O ATOM 98 OD2 ASP A 7 -12.032 0.723 -4.505 1.00 10.00 O ATOM 0 H ASP A 7 -13.081 -0.005 -0.597 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.460 -0.066 -1.909 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -12.887 1.803 -1.673 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -11.483 2.265 -2.616 1.00 10.00 H new ATOM 103 N LEU A 8 -10.874 1.954 0.643 1.00 10.00 N ATOM 104 CA LEU A 8 -10.097 2.839 1.570 1.00 10.00 C ATOM 105 C LEU A 8 -8.990 2.051 2.286 1.00 10.00 C ATOM 106 O LEU A 8 -7.875 2.522 2.418 1.00 10.00 O ATOM 107 CB LEU A 8 -11.126 3.362 2.582 1.00 10.00 C ATOM 108 CG LEU A 8 -10.719 4.762 3.052 1.00 10.00 C ATOM 109 CD1 LEU A 8 -11.970 5.613 3.276 1.00 10.00 C ATOM 110 CD2 LEU A 8 -9.936 4.654 4.364 1.00 10.00 C ATOM 0 H LEU A 8 -11.846 1.797 0.910 1.00 10.00 H new ATOM 0 HA LEU A 8 -9.601 3.647 1.033 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.116 3.394 2.126 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -11.189 2.685 3.434 1.00 10.00 H new ATOM 0 HG LEU A 8 -10.094 5.230 2.291 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -11.678 6.608 3.610 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -12.528 5.693 2.343 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -12.597 5.145 4.035 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -9.647 5.650 4.698 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -10.561 4.184 5.123 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -9.042 4.051 4.206 1.00 10.00 H new ATOM 122 N ILE A 9 -9.287 0.860 2.751 1.00 10.00 N ATOM 123 CA ILE A 9 -8.251 0.046 3.463 1.00 10.00 C ATOM 124 C ILE A 9 -7.115 -0.334 2.502 1.00 10.00 C ATOM 125 O ILE A 9 -5.951 -0.235 2.847 1.00 10.00 O ATOM 126 CB ILE A 9 -8.990 -1.204 3.969 1.00 10.00 C ATOM 127 CG1 ILE A 9 -9.831 -0.830 5.197 1.00 10.00 C ATOM 128 CG2 ILE A 9 -7.976 -2.289 4.358 1.00 10.00 C ATOM 129 CD1 ILE A 9 -10.607 -2.056 5.689 1.00 10.00 C ATOM 0 H ILE A 9 -10.202 0.417 2.668 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.791 0.596 4.284 1.00 10.00 H new ATOM 0 HB ILE A 9 -9.637 -1.585 3.179 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -9.185 -0.455 5.991 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -10.524 -0.028 4.944 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -8.507 -3.171 4.716 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -7.375 -2.554 3.488 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -7.325 -1.913 5.147 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -11.202 -1.784 6.561 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -11.266 -2.412 4.897 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -9.906 -2.846 5.960 1.00 10.00 H new ATOM 141 N TYR A 10 -7.435 -0.764 1.302 1.00 10.00 N ATOM 142 CA TYR A 10 -6.353 -1.138 0.342 1.00 10.00 C ATOM 143 C TYR A 10 -5.591 0.111 -0.125 1.00 10.00 C ATOM 144 O TYR A 10 -4.442 0.023 -0.513 1.00 10.00 O ATOM 145 CB TYR A 10 -7.038 -1.832 -0.835 1.00 10.00 C ATOM 146 CG TYR A 10 -6.063 -2.819 -1.432 1.00 10.00 C ATOM 147 CD1 TYR A 10 -5.956 -4.108 -0.896 1.00 10.00 C ATOM 148 CD2 TYR A 10 -5.250 -2.439 -2.507 1.00 10.00 C ATOM 149 CE1 TYR A 10 -5.040 -5.017 -1.436 1.00 10.00 C ATOM 150 CE2 TYR A 10 -4.332 -3.346 -3.045 1.00 10.00 C ATOM 151 CZ TYR A 10 -4.227 -4.636 -2.511 1.00 10.00 C ATOM 152 OH TYR A 10 -3.320 -5.531 -3.042 1.00 10.00 O ATOM 0 H TYR A 10 -8.387 -0.870 0.952 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.621 -1.797 0.809 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -7.941 -2.344 -0.502 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.344 -1.100 -1.582 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -6.581 -4.401 -0.065 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -5.332 -1.445 -2.921 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -4.960 -6.012 -1.024 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -3.704 -3.051 -3.873 1.00 10.00 H new ATOM 0 HH TYR A 10 -2.837 -5.107 -3.782 1.00 10.00 H new ATOM 162 N SER A 11 -6.203 1.275 -0.064 1.00 10.00 N ATOM 163 CA SER A 11 -5.476 2.518 -0.474 1.00 10.00 C ATOM 164 C SER A 11 -4.185 2.622 0.350 1.00 10.00 C ATOM 165 O SER A 11 -3.151 3.036 -0.140 1.00 10.00 O ATOM 166 CB SER A 11 -6.424 3.675 -0.151 1.00 10.00 C ATOM 167 OG SER A 11 -5.895 4.881 -0.689 1.00 10.00 O ATOM 0 H SER A 11 -7.164 1.414 0.249 1.00 10.00 H new ATOM 0 HA SER A 11 -5.203 2.525 -1.529 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.411 3.479 -0.569 1.00 10.00 H new ATOM 0 HB3 SER A 11 -6.548 3.768 0.928 1.00 10.00 H new ATOM 0 HG SER A 11 -6.501 5.624 -0.485 1.00 10.00 H new ATOM 173 N LEU A 12 -4.245 2.205 1.595 1.00 10.00 N ATOM 174 CA LEU A 12 -3.033 2.228 2.462 1.00 10.00 C ATOM 175 C LEU A 12 -2.138 1.029 2.120 1.00 10.00 C ATOM 176 O LEU A 12 -0.926 1.113 2.176 1.00 10.00 O ATOM 177 CB LEU A 12 -3.566 2.119 3.896 1.00 10.00 C ATOM 178 CG LEU A 12 -2.464 2.510 4.886 1.00 10.00 C ATOM 179 CD1 LEU A 12 -2.398 4.036 5.005 1.00 10.00 C ATOM 180 CD2 LEU A 12 -2.773 1.906 6.257 1.00 10.00 C ATOM 0 H LEU A 12 -5.088 1.849 2.045 1.00 10.00 H new ATOM 0 HA LEU A 12 -2.434 3.128 2.327 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -4.431 2.770 4.024 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -3.902 1.101 4.093 1.00 10.00 H new ATOM 0 HG LEU A 12 -1.506 2.133 4.528 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -1.614 4.312 5.710 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -2.178 4.468 4.029 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -3.356 4.415 5.361 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -1.989 2.184 6.962 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -3.732 2.283 6.613 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -2.818 0.820 6.174 1.00 10.00 H new ATOM 192 N HIS A 13 -2.736 -0.082 1.750 1.00 10.00 N ATOM 193 CA HIS A 13 -1.943 -1.299 1.379 1.00 10.00 C ATOM 194 C HIS A 13 -0.956 -0.964 0.251 1.00 10.00 C ATOM 195 O HIS A 13 0.204 -1.328 0.304 1.00 10.00 O ATOM 196 CB HIS A 13 -2.979 -2.324 0.901 1.00 10.00 C ATOM 197 CG HIS A 13 -2.299 -3.634 0.610 1.00 10.00 C ATOM 198 ND1 HIS A 13 -2.221 -4.651 1.549 1.00 10.00 N ATOM 199 CD2 HIS A 13 -1.659 -4.107 -0.509 1.00 10.00 C ATOM 200 CE1 HIS A 13 -1.556 -5.675 0.981 1.00 10.00 C ATOM 201 NE2 HIS A 13 -1.191 -5.395 -0.272 1.00 10.00 N ATOM 0 H HIS A 13 -3.748 -0.197 1.689 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.355 -1.678 2.215 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.746 -2.463 1.663 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -3.482 -1.957 0.006 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -1.537 -3.561 -1.433 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -1.344 -6.610 1.479 1.00 10.00 H new ATOM 0 HE2 HIS A 13 -0.679 -5.997 -0.917 1.00 10.00 H new ATOM 209 N LYS A 14 -1.410 -0.262 -0.760 1.00 10.00 N ATOM 210 CA LYS A 14 -0.504 0.112 -1.892 1.00 10.00 C ATOM 211 C LYS A 14 0.615 1.031 -1.390 1.00 10.00 C ATOM 212 O LYS A 14 1.758 0.909 -1.793 1.00 10.00 O ATOM 213 CB LYS A 14 -1.400 0.847 -2.895 1.00 10.00 C ATOM 214 CG LYS A 14 -0.751 0.827 -4.280 1.00 10.00 C ATOM 215 CD LYS A 14 -1.671 1.526 -5.284 1.00 10.00 C ATOM 216 CE LYS A 14 -0.862 1.956 -6.513 1.00 10.00 C ATOM 217 NZ LYS A 14 -0.980 0.822 -7.475 1.00 10.00 N ATOM 0 H LYS A 14 -2.371 0.069 -0.850 1.00 10.00 H new ATOM 0 HA LYS A 14 -0.023 -0.757 -2.341 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -2.381 0.373 -2.936 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -1.556 1.876 -2.571 1.00 10.00 H new ATOM 0 HG2 LYS A 14 0.217 1.328 -4.247 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -0.568 -0.201 -4.593 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -2.476 0.855 -5.583 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -2.137 2.396 -4.821 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -1.256 2.878 -6.941 1.00 10.00 H new ATOM 0 HE3 LYS A 14 0.179 2.145 -6.253 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -0.450 1.045 -8.342 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -0.591 -0.041 -7.044 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -1.981 0.670 -7.711 1.00 10.00 H new ATOM 231 N GLN A 15 0.290 1.937 -0.502 1.00 10.00 N ATOM 232 CA GLN A 15 1.328 2.865 0.052 1.00 10.00 C ATOM 233 C GLN A 15 2.420 2.057 0.767 1.00 10.00 C ATOM 234 O GLN A 15 3.596 2.336 0.635 1.00 10.00 O ATOM 235 CB GLN A 15 0.582 3.761 1.049 1.00 10.00 C ATOM 236 CG GLN A 15 0.330 5.135 0.422 1.00 10.00 C ATOM 237 CD GLN A 15 -1.116 5.568 0.689 1.00 10.00 C ATOM 238 OE1 GLN A 15 -1.575 5.538 1.815 1.00 10.00 O ATOM 239 NE2 GLN A 15 -1.860 5.974 -0.305 1.00 10.00 N ATOM 0 H GLN A 15 -0.651 2.076 -0.135 1.00 10.00 H new ATOM 0 HA GLN A 15 1.816 3.451 -0.727 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -0.365 3.300 1.329 1.00 10.00 H new ATOM 0 HB3 GLN A 15 1.166 3.869 1.963 1.00 10.00 H new ATOM 0 HG2 GLN A 15 1.022 5.868 0.838 1.00 10.00 H new ATOM 0 HG3 GLN A 15 0.515 5.095 -0.651 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -1.478 6.000 -1.250 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -2.823 6.265 -0.136 1.00 10.00 H new ATOM 248 N ILE A 16 2.033 1.049 1.513 1.00 10.00 N ATOM 249 CA ILE A 16 3.043 0.207 2.231 1.00 10.00 C ATOM 250 C ILE A 16 3.830 -0.642 1.223 1.00 10.00 C ATOM 251 O ILE A 16 4.995 -0.928 1.420 1.00 10.00 O ATOM 252 CB ILE A 16 2.231 -0.689 3.181 1.00 10.00 C ATOM 253 CG1 ILE A 16 1.456 0.178 4.187 1.00 10.00 C ATOM 254 CG2 ILE A 16 3.174 -1.630 3.941 1.00 10.00 C ATOM 255 CD1 ILE A 16 2.433 0.939 5.089 1.00 10.00 C ATOM 0 H ILE A 16 1.061 0.773 1.656 1.00 10.00 H new ATOM 0 HA ILE A 16 3.769 0.811 2.776 1.00 10.00 H new ATOM 0 HB ILE A 16 1.526 -1.277 2.594 1.00 10.00 H new ATOM 0 HG12 ILE A 16 0.816 0.882 3.655 1.00 10.00 H new ATOM 0 HG13 ILE A 16 0.803 -0.450 4.793 1.00 10.00 H new ATOM 0 HG21 ILE A 16 2.593 -2.262 4.613 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.714 -2.255 3.230 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.885 -1.042 4.521 1.00 10.00 H new ATOM 0 HD11 ILE A 16 1.874 1.550 5.798 1.00 10.00 H new ATOM 0 HD12 ILE A 16 3.054 0.228 5.634 1.00 10.00 H new ATOM 0 HD13 ILE A 16 3.067 1.581 4.478 1.00 10.00 H new ATOM 267 N ASN A 17 3.198 -1.037 0.144 1.00 10.00 N ATOM 268 CA ASN A 17 3.900 -1.862 -0.892 1.00 10.00 C ATOM 269 C ASN A 17 5.104 -1.097 -1.458 1.00 10.00 C ATOM 270 O ASN A 17 6.173 -1.649 -1.631 1.00 10.00 O ATOM 271 CB ASN A 17 2.853 -2.108 -1.986 1.00 10.00 C ATOM 272 CG ASN A 17 3.010 -3.523 -2.551 1.00 10.00 C ATOM 273 OD1 ASN A 17 3.273 -4.458 -1.820 1.00 10.00 O ATOM 274 ND2 ASN A 17 2.858 -3.724 -3.832 1.00 10.00 N ATOM 0 H ASN A 17 2.223 -0.823 -0.065 1.00 10.00 H new ATOM 0 HA ASN A 17 4.285 -2.796 -0.481 1.00 10.00 H new ATOM 0 HB2 ASN A 17 1.851 -1.980 -1.577 1.00 10.00 H new ATOM 0 HB3 ASN A 17 2.969 -1.374 -2.783 1.00 10.00 H new ATOM 0 HD21 ASN A 17 2.960 -4.663 -4.216 1.00 10.00 H new ATOM 0 HD22 ASN A 17 2.637 -2.942 -4.448 1.00 10.00 H new ATOM 281 N ARG A 18 4.937 0.174 -1.741 1.00 10.00 N ATOM 282 CA ARG A 18 6.072 0.981 -2.290 1.00 10.00 C ATOM 283 C ARG A 18 6.920 1.558 -1.147 1.00 10.00 C ATOM 284 O ARG A 18 8.119 1.721 -1.280 1.00 10.00 O ATOM 285 CB ARG A 18 5.412 2.106 -3.094 1.00 10.00 C ATOM 286 CG ARG A 18 6.428 2.703 -4.073 1.00 10.00 C ATOM 287 CD ARG A 18 5.967 2.456 -5.513 1.00 10.00 C ATOM 288 NE ARG A 18 7.214 2.477 -6.331 1.00 10.00 N ATOM 289 CZ ARG A 18 7.735 3.615 -6.704 1.00 10.00 C ATOM 290 NH1 ARG A 18 7.364 4.165 -7.831 1.00 10.00 N ATOM 291 NH2 ARG A 18 8.626 4.202 -5.948 1.00 10.00 N ATOM 0 H ARG A 18 4.064 0.686 -1.615 1.00 10.00 H new ATOM 0 HA ARG A 18 6.741 0.381 -2.906 1.00 10.00 H new ATOM 0 HB2 ARG A 18 4.550 1.720 -3.639 1.00 10.00 H new ATOM 0 HB3 ARG A 18 5.043 2.880 -2.421 1.00 10.00 H new ATOM 0 HG2 ARG A 18 6.534 3.773 -3.894 1.00 10.00 H new ATOM 0 HG3 ARG A 18 7.408 2.254 -3.913 1.00 10.00 H new ATOM 0 HD2 ARG A 18 5.453 1.499 -5.603 1.00 10.00 H new ATOM 0 HD3 ARG A 18 5.268 3.226 -5.840 1.00 10.00 H new ATOM 0 HE ARG A 18 7.661 1.600 -6.600 1.00 10.00 H new ATOM 0 HH11 ARG A 18 6.668 3.705 -8.418 1.00 10.00 H new ATOM 0 HH12 ARG A 18 7.771 5.054 -8.123 1.00 10.00 H new ATOM 0 HH21 ARG A 18 8.913 3.771 -5.069 1.00 10.00 H new ATOM 0 HH22 ARG A 18 9.034 5.091 -6.237 1.00 10.00 H new ATOM 305 N GLY A 19 6.308 1.865 -0.026 1.00 10.00 N ATOM 306 CA GLY A 19 7.075 2.428 1.126 1.00 10.00 C ATOM 307 C GLY A 19 7.989 1.351 1.725 1.00 10.00 C ATOM 308 O GLY A 19 9.051 1.651 2.242 1.00 10.00 O ATOM 0 H GLY A 19 5.308 1.749 0.138 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.670 3.279 0.796 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.387 2.796 1.887 1.00 10.00 H new ATOM 312 N LEU A 20 7.592 0.102 1.654 1.00 10.00 N ATOM 313 CA LEU A 20 8.439 -0.997 2.214 1.00 10.00 C ATOM 314 C LEU A 20 9.449 -1.475 1.160 1.00 10.00 C ATOM 315 O LEU A 20 9.561 -2.653 0.876 1.00 10.00 O ATOM 316 CB LEU A 20 7.453 -2.114 2.574 1.00 10.00 C ATOM 317 CG LEU A 20 8.137 -3.137 3.483 1.00 10.00 C ATOM 318 CD1 LEU A 20 7.599 -2.996 4.909 1.00 10.00 C ATOM 319 CD2 LEU A 20 7.847 -4.549 2.966 1.00 10.00 C ATOM 0 H LEU A 20 6.715 -0.203 1.231 1.00 10.00 H new ATOM 0 HA LEU A 20 9.018 -0.677 3.080 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.581 -1.694 3.076 1.00 10.00 H new ATOM 0 HB3 LEU A 20 7.095 -2.602 1.667 1.00 10.00 H new ATOM 0 HG LEU A 20 9.213 -2.961 3.483 1.00 10.00 H new ATOM 0 HD11 LEU A 20 8.087 -3.725 5.556 1.00 10.00 H new ATOM 0 HD12 LEU A 20 7.803 -1.991 5.277 1.00 10.00 H new ATOM 0 HD13 LEU A 20 6.523 -3.172 4.911 1.00 10.00 H new ATOM 0 HD21 LEU A 20 8.333 -5.280 3.612 1.00 10.00 H new ATOM 0 HD22 LEU A 20 6.771 -4.723 2.967 1.00 10.00 H new ATOM 0 HD23 LEU A 20 8.230 -4.650 1.951 1.00 10.00 H new ATOM 331 N LYS A 21 10.187 -0.564 0.578 1.00 10.00 N ATOM 332 CA LYS A 21 11.192 -0.949 -0.458 1.00 10.00 C ATOM 333 C LYS A 21 12.538 -0.278 -0.161 1.00 10.00 C ATOM 334 O LYS A 21 13.573 -0.915 -0.191 1.00 10.00 O ATOM 335 CB LYS A 21 10.614 -0.439 -1.782 1.00 10.00 C ATOM 336 CG LYS A 21 11.026 -1.378 -2.920 1.00 10.00 C ATOM 337 CD LYS A 21 12.378 -0.934 -3.489 1.00 10.00 C ATOM 338 CE LYS A 21 13.174 -2.164 -3.943 1.00 10.00 C ATOM 339 NZ LYS A 21 13.805 -2.703 -2.702 1.00 10.00 N ATOM 0 H LYS A 21 10.136 0.435 0.777 1.00 10.00 H new ATOM 0 HA LYS A 21 11.372 -2.024 -0.482 1.00 10.00 H new ATOM 0 HB2 LYS A 21 9.527 -0.384 -1.718 1.00 10.00 H new ATOM 0 HB3 LYS A 21 10.973 0.570 -1.982 1.00 10.00 H new ATOM 0 HG2 LYS A 21 11.093 -2.402 -2.554 1.00 10.00 H new ATOM 0 HG3 LYS A 21 10.269 -1.369 -3.704 1.00 10.00 H new ATOM 0 HD2 LYS A 21 12.226 -0.257 -4.329 1.00 10.00 H new ATOM 0 HD3 LYS A 21 12.939 -0.384 -2.734 1.00 10.00 H new ATOM 0 HE2 LYS A 21 12.523 -2.905 -4.407 1.00 10.00 H new ATOM 0 HE3 LYS A 21 13.928 -1.894 -4.683 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 14.589 -3.337 -2.958 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 14.169 -1.916 -2.128 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 13.097 -3.232 -2.154 1.00 10.00 H new ATOM 353 N LYS A 22 12.527 1.003 0.128 1.00 10.00 N ATOM 354 CA LYS A 22 13.808 1.720 0.430 1.00 10.00 C ATOM 355 C LYS A 22 14.342 1.308 1.810 1.00 10.00 C ATOM 356 O LYS A 22 15.536 1.236 2.020 1.00 10.00 O ATOM 357 CB LYS A 22 13.464 3.218 0.394 1.00 10.00 C ATOM 358 CG LYS A 22 12.600 3.596 1.602 1.00 10.00 C ATOM 359 CD LYS A 22 12.007 4.993 1.394 1.00 10.00 C ATOM 360 CE LYS A 22 10.509 4.880 1.086 1.00 10.00 C ATOM 361 NZ LYS A 22 9.877 4.383 2.345 1.00 10.00 N ATOM 0 H LYS A 22 11.688 1.582 0.168 1.00 10.00 H new ATOM 0 HA LYS A 22 14.589 1.477 -0.290 1.00 10.00 H new ATOM 0 HB2 LYS A 22 14.380 3.808 0.395 1.00 10.00 H new ATOM 0 HB3 LYS A 22 12.934 3.454 -0.529 1.00 10.00 H new ATOM 0 HG2 LYS A 22 11.801 2.867 1.732 1.00 10.00 H new ATOM 0 HG3 LYS A 22 13.201 3.577 2.511 1.00 10.00 H new ATOM 0 HD2 LYS A 22 12.159 5.600 2.287 1.00 10.00 H new ATOM 0 HD3 LYS A 22 12.519 5.497 0.575 1.00 10.00 H new ATOM 0 HE2 LYS A 22 10.095 5.845 0.794 1.00 10.00 H new ATOM 0 HE3 LYS A 22 10.329 4.193 0.259 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 8.950 4.837 2.470 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 9.753 3.352 2.288 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 10.488 4.614 3.155 1.00 10.00 H new ATOM 375 N ILE A 23 13.467 1.028 2.748 1.00 10.00 N ATOM 376 CA ILE A 23 13.927 0.610 4.110 1.00 10.00 C ATOM 377 C ILE A 23 14.235 -0.892 4.106 1.00 10.00 C ATOM 378 O ILE A 23 15.212 -1.334 4.678 1.00 10.00 O ATOM 379 CB ILE A 23 12.755 0.918 5.052 1.00 10.00 C ATOM 380 CG1 ILE A 23 12.476 2.425 5.057 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.102 0.467 6.473 1.00 10.00 C ATOM 382 CD1 ILE A 23 10.970 2.664 4.947 1.00 10.00 C ATOM 0 H ILE A 23 12.455 1.071 2.628 1.00 10.00 H new ATOM 0 HA ILE A 23 14.833 1.130 4.421 1.00 10.00 H new ATOM 0 HB ILE A 23 11.871 0.384 4.704 1.00 10.00 H new ATOM 0 HG12 ILE A 23 12.860 2.874 5.973 1.00 10.00 H new ATOM 0 HG13 ILE A 23 12.993 2.904 4.226 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.267 0.687 7.139 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.296 -0.606 6.477 1.00 10.00 H new ATOM 0 HG23 ILE A 23 13.990 0.998 6.816 1.00 10.00 H new ATOM 0 HD11 ILE A 23 10.770 3.736 4.950 1.00 10.00 H new ATOM 0 HD12 ILE A 23 10.599 2.229 4.019 1.00 10.00 H new ATOM 0 HD13 ILE A 23 10.465 2.198 5.793 1.00 10.00 H new ATOM 394 N VAL A 24 13.405 -1.669 3.454 1.00 10.00 N ATOM 395 CA VAL A 24 13.630 -3.148 3.391 1.00 10.00 C ATOM 396 C VAL A 24 14.974 -3.455 2.703 1.00 10.00 C ATOM 397 O VAL A 24 15.659 -4.394 3.065 1.00 10.00 O ATOM 398 CB VAL A 24 12.432 -3.692 2.585 1.00 10.00 C ATOM 399 CG1 VAL A 24 12.900 -4.633 1.468 1.00 10.00 C ATOM 400 CG2 VAL A 24 11.501 -4.459 3.526 1.00 10.00 C ATOM 0 H VAL A 24 12.576 -1.340 2.959 1.00 10.00 H new ATOM 0 HA VAL A 24 13.688 -3.611 4.376 1.00 10.00 H new ATOM 0 HB VAL A 24 11.909 -2.849 2.133 1.00 10.00 H new ATOM 0 HG11 VAL A 24 12.035 -5.001 0.916 1.00 10.00 H new ATOM 0 HG12 VAL A 24 13.560 -4.092 0.789 1.00 10.00 H new ATOM 0 HG13 VAL A 24 13.438 -5.475 1.903 1.00 10.00 H new ATOM 0 HG21 VAL A 24 10.652 -4.846 2.962 1.00 10.00 H new ATOM 0 HG22 VAL A 24 12.044 -5.288 3.979 1.00 10.00 H new ATOM 0 HG23 VAL A 24 11.142 -3.790 4.308 1.00 10.00 H new ATOM 410 N LEU A 25 15.354 -2.670 1.721 1.00 10.00 N ATOM 411 CA LEU A 25 16.653 -2.915 1.016 1.00 10.00 C ATOM 412 C LEU A 25 17.833 -2.731 1.984 1.00 10.00 C ATOM 413 O LEU A 25 18.812 -3.450 1.920 1.00 10.00 O ATOM 414 CB LEU A 25 16.709 -1.868 -0.101 1.00 10.00 C ATOM 415 CG LEU A 25 17.834 -2.218 -1.080 1.00 10.00 C ATOM 416 CD1 LEU A 25 17.266 -3.018 -2.255 1.00 10.00 C ATOM 417 CD2 LEU A 25 18.472 -0.928 -1.605 1.00 10.00 C ATOM 0 H LEU A 25 14.821 -1.871 1.378 1.00 10.00 H new ATOM 0 HA LEU A 25 16.719 -3.931 0.626 1.00 10.00 H new ATOM 0 HB2 LEU A 25 15.755 -1.831 -0.626 1.00 10.00 H new ATOM 0 HB3 LEU A 25 16.878 -0.878 0.323 1.00 10.00 H new ATOM 0 HG LEU A 25 18.586 -2.816 -0.566 1.00 10.00 H new ATOM 0 HD11 LEU A 25 18.069 -3.265 -2.949 1.00 10.00 H new ATOM 0 HD12 LEU A 25 16.812 -3.937 -1.884 1.00 10.00 H new ATOM 0 HD13 LEU A 25 16.512 -2.423 -2.770 1.00 10.00 H new ATOM 0 HD21 LEU A 25 19.273 -1.176 -2.302 1.00 10.00 H new ATOM 0 HD22 LEU A 25 17.717 -0.331 -2.117 1.00 10.00 H new ATOM 0 HD23 LEU A 25 18.881 -0.358 -0.770 1.00 10.00 H new ATOM 429 N GLY A 26 17.741 -1.777 2.881 1.00 10.00 N ATOM 430 CA GLY A 26 18.850 -1.548 3.856 1.00 10.00 C ATOM 431 C GLY A 26 18.526 -2.250 5.178 1.00 10.00 C ATOM 432 O GLY A 26 18.699 -1.688 6.243 1.00 10.00 O ATOM 0 H GLY A 26 16.944 -1.148 2.978 1.00 10.00 H new ATOM 0 HA2 GLY A 26 19.788 -1.928 3.451 1.00 10.00 H new ATOM 0 HA3 GLY A 26 18.985 -0.480 4.024 1.00 10.00 H new ATOM 436 N TRP A 27 18.061 -3.476 5.120 1.00 10.00 N ATOM 437 CA TRP A 27 17.728 -4.221 6.372 1.00 10.00 C ATOM 438 C TRP A 27 18.689 -5.405 6.553 1.00 10.00 C ATOM 439 O TRP A 27 18.274 -6.526 6.787 1.00 10.00 O ATOM 440 CB TRP A 27 16.292 -4.710 6.167 1.00 10.00 C ATOM 441 CG TRP A 27 15.603 -4.813 7.491 1.00 10.00 C ATOM 442 CD1 TRP A 27 15.482 -5.948 8.217 1.00 10.00 C ATOM 443 CD2 TRP A 27 14.942 -3.764 8.256 1.00 10.00 C ATOM 444 NE1 TRP A 27 14.788 -5.663 9.379 1.00 10.00 N ATOM 445 CE2 TRP A 27 14.432 -4.330 9.448 1.00 10.00 C ATOM 446 CE3 TRP A 27 14.735 -2.392 8.031 1.00 10.00 C ATOM 447 CZ2 TRP A 27 13.743 -3.560 10.386 1.00 10.00 C ATOM 448 CZ3 TRP A 27 14.042 -1.614 8.973 1.00 10.00 C ATOM 449 CH2 TRP A 27 13.548 -2.197 10.148 1.00 10.00 C ATOM 0 H TRP A 27 17.898 -3.992 4.256 1.00 10.00 H new ATOM 0 HA TRP A 27 17.822 -3.602 7.264 1.00 10.00 H new ATOM 0 HB2 TRP A 27 15.752 -4.021 5.517 1.00 10.00 H new ATOM 0 HB3 TRP A 27 16.295 -5.680 5.671 1.00 10.00 H new ATOM 0 HD1 TRP A 27 15.865 -6.918 7.935 1.00 10.00 H new ATOM 0 HE1 TRP A 27 14.566 -6.353 10.097 1.00 10.00 H new ATOM 0 HE3 TRP A 27 15.111 -1.933 7.128 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 13.363 -4.014 11.289 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 13.889 -0.561 8.791 1.00 10.00 H new ATOM 0 HH2 TRP A 27 13.017 -1.593 10.869 1.00 10.00 H new ATOM 460 N ALA A 28 19.969 -5.158 6.445 1.00 10.00 N ATOM 461 CA ALA A 28 20.969 -6.259 6.607 1.00 10.00 C ATOM 462 C ALA A 28 22.233 -5.737 7.305 1.00 10.00 C ATOM 463 O ALA A 28 22.718 -6.420 8.193 1.00 10.00 O ATOM 464 CB ALA A 28 21.291 -6.714 5.182 1.00 10.00 C ATOM 465 OXT ALA A 28 22.694 -4.666 6.941 1.00 10.00 O ATOM 0 H ALA A 28 20.367 -4.239 6.251 1.00 10.00 H new ATOM 0 HA ALA A 28 20.586 -7.075 7.220 1.00 10.00 H new ATOM 0 HB1 ALA A 28 22.021 -7.523 5.215 1.00 10.00 H new ATOM 0 HB2 ALA A 28 20.380 -7.066 4.698 1.00 10.00 H new ATOM 0 HB3 ALA A 28 21.702 -5.877 4.617 1.00 10.00 H new TER 471 ALA A 28