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 Single : A 1 SER N :NH3+ -145:sc= 0.167 (180deg=0.0101) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0964 USER MOD Single : A 3 ASN : amide:sc= 0 K(o=0,f=-4.5!) USER MOD Single : A 4 TYR OH : rot 180:sc= -0.0741 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= -0.0664 X(o=-0.066,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -1.85! C(o=-1.8!,f=-3.1!) USER MOD Single : A 17 ASN : amide:sc= -0.0548 K(o=-0.055,f=-2!) 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 -24.915 0.412 -3.604 1.00 10.00 N ATOM 2 CA SER A 1 -23.698 0.873 -4.340 1.00 10.00 C ATOM 3 C SER A 1 -22.765 1.650 -3.401 1.00 10.00 C ATOM 4 O SER A 1 -23.094 1.905 -2.257 1.00 10.00 O ATOM 5 CB SER A 1 -24.223 1.785 -5.455 1.00 10.00 C ATOM 6 OG SER A 1 -25.057 2.790 -4.890 1.00 10.00 O ATOM 0 H1 SER A 1 -25.212 -0.515 -3.970 1.00 10.00 H new ATOM 0 H2 SER A 1 -24.697 0.330 -2.590 1.00 10.00 H new ATOM 0 H3 SER A 1 -25.684 1.100 -3.739 1.00 10.00 H new ATOM 0 HA SER A 1 -23.120 0.038 -4.737 1.00 10.00 H new ATOM 0 HB2 SER A 1 -23.390 2.245 -5.986 1.00 10.00 H new ATOM 0 HB3 SER A 1 -24.783 1.200 -6.185 1.00 10.00 H new ATOM 0 HG SER A 1 -25.392 3.375 -5.601 1.00 10.00 H new ATOM 14 N GLY A 2 -21.601 2.024 -3.877 1.00 10.00 N ATOM 15 CA GLY A 2 -20.643 2.781 -3.019 1.00 10.00 C ATOM 16 C GLY A 2 -19.461 1.880 -2.657 1.00 10.00 C ATOM 17 O GLY A 2 -18.328 2.174 -2.987 1.00 10.00 O ATOM 0 H GLY A 2 -21.275 1.836 -4.825 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -20.290 3.668 -3.545 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -21.143 3.125 -2.113 1.00 10.00 H new ATOM 21 N ASN A 3 -19.721 0.783 -1.979 1.00 10.00 N ATOM 22 CA ASN A 3 -18.622 -0.155 -1.583 1.00 10.00 C ATOM 23 C ASN A 3 -17.506 0.611 -0.858 1.00 10.00 C ATOM 24 O ASN A 3 -16.378 0.670 -1.315 1.00 10.00 O ATOM 25 CB ASN A 3 -18.113 -0.762 -2.896 1.00 10.00 C ATOM 26 CG ASN A 3 -17.508 -2.144 -2.625 1.00 10.00 C ATOM 27 OD1 ASN A 3 -16.721 -2.308 -1.715 1.00 10.00 O ATOM 28 ND2 ASN A 3 -17.845 -3.151 -3.383 1.00 10.00 N ATOM 0 H ASN A 3 -20.654 0.498 -1.682 1.00 10.00 H new ATOM 0 HA ASN A 3 -18.967 -0.928 -0.896 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -18.932 -0.846 -3.610 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -17.365 -0.108 -3.344 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -17.447 -4.074 -3.211 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -18.506 -3.015 -4.148 1.00 10.00 H new ATOM 35 N TYR A 4 -17.817 1.201 0.269 1.00 10.00 N ATOM 36 CA TYR A 4 -16.786 1.970 1.031 1.00 10.00 C ATOM 37 C TYR A 4 -16.008 1.037 1.971 1.00 10.00 C ATOM 38 O TYR A 4 -16.392 -0.098 2.180 1.00 10.00 O ATOM 39 CB TYR A 4 -17.583 3.009 1.828 1.00 10.00 C ATOM 40 CG TYR A 4 -16.636 3.996 2.468 1.00 10.00 C ATOM 41 CD1 TYR A 4 -15.887 4.868 1.669 1.00 10.00 C ATOM 42 CD2 TYR A 4 -16.502 4.034 3.861 1.00 10.00 C ATOM 43 CE1 TYR A 4 -15.007 5.778 2.263 1.00 10.00 C ATOM 44 CE2 TYR A 4 -15.621 4.943 4.454 1.00 10.00 C ATOM 45 CZ TYR A 4 -14.872 5.815 3.655 1.00 10.00 C ATOM 46 OH TYR A 4 -14.002 6.711 4.240 1.00 10.00 O ATOM 0 H TYR A 4 -18.743 1.183 0.695 1.00 10.00 H new ATOM 0 HA TYR A 4 -16.048 2.436 0.378 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -18.278 3.531 1.170 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -18.180 2.514 2.594 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -15.989 4.838 0.594 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -17.079 3.361 4.478 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -14.431 6.453 1.647 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -15.518 4.973 5.529 1.00 10.00 H new ATOM 0 HH TYR A 4 -14.030 6.606 5.214 1.00 10.00 H new ATOM 56 N VAL A 5 -14.911 1.518 2.526 1.00 10.00 N ATOM 57 CA VAL A 5 -14.056 0.701 3.466 1.00 10.00 C ATOM 58 C VAL A 5 -13.212 -0.340 2.709 1.00 10.00 C ATOM 59 O VAL A 5 -12.199 -0.795 3.209 1.00 10.00 O ATOM 60 CB VAL A 5 -15.008 0.012 4.462 1.00 10.00 C ATOM 61 CG1 VAL A 5 -14.191 -0.647 5.576 1.00 10.00 C ATOM 62 CG2 VAL A 5 -15.952 1.047 5.084 1.00 10.00 C ATOM 0 H VAL A 5 -14.564 2.463 2.364 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.350 1.349 3.985 1.00 10.00 H new ATOM 0 HB VAL A 5 -15.591 -0.741 3.932 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -14.864 -1.135 6.281 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -13.519 -1.388 5.144 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -13.608 0.112 6.097 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -16.622 0.552 5.787 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -15.368 1.803 5.610 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -16.538 1.523 4.298 1.00 10.00 H new ATOM 72 N LEU A 6 -13.602 -0.717 1.516 1.00 10.00 N ATOM 73 CA LEU A 6 -12.803 -1.720 0.747 1.00 10.00 C ATOM 74 C LEU A 6 -11.724 -1.009 -0.073 1.00 10.00 C ATOM 75 O LEU A 6 -10.589 -1.438 -0.127 1.00 10.00 O ATOM 76 CB LEU A 6 -13.809 -2.423 -0.173 1.00 10.00 C ATOM 77 CG LEU A 6 -13.743 -3.935 0.055 1.00 10.00 C ATOM 78 CD1 LEU A 6 -15.014 -4.589 -0.491 1.00 10.00 C ATOM 79 CD2 LEU A 6 -12.523 -4.508 -0.671 1.00 10.00 C ATOM 0 H LEU A 6 -14.438 -0.374 1.042 1.00 10.00 H new ATOM 0 HA LEU A 6 -12.294 -2.430 1.399 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -14.817 -2.058 0.027 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -13.587 -2.192 -1.215 1.00 10.00 H new ATOM 0 HG LEU A 6 -13.659 -4.138 1.123 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -14.968 -5.666 -0.329 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -15.883 -4.182 0.025 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -15.098 -4.386 -1.559 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -12.476 -5.585 -0.509 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -12.607 -4.305 -1.739 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -11.617 -4.043 -0.283 1.00 10.00 H new ATOM 91 N ASP A 7 -12.075 0.079 -0.701 1.00 10.00 N ATOM 92 CA ASP A 7 -11.077 0.839 -1.515 1.00 10.00 C ATOM 93 C ASP A 7 -10.039 1.493 -0.592 1.00 10.00 C ATOM 94 O ASP A 7 -8.856 1.496 -0.877 1.00 10.00 O ATOM 95 CB ASP A 7 -11.898 1.904 -2.255 1.00 10.00 C ATOM 96 CG ASP A 7 -10.963 2.950 -2.872 1.00 10.00 C ATOM 97 OD1 ASP A 7 -10.158 2.578 -3.710 1.00 10.00 O ATOM 98 OD2 ASP A 7 -11.070 4.105 -2.495 1.00 10.00 O ATOM 0 H ASP A 7 -13.013 0.478 -0.687 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.528 0.201 -2.207 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -12.498 1.436 -3.035 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -12.591 2.385 -1.565 1.00 10.00 H new ATOM 103 N LEU A 8 -10.481 2.049 0.511 1.00 10.00 N ATOM 104 CA LEU A 8 -9.535 2.714 1.461 1.00 10.00 C ATOM 105 C LEU A 8 -8.598 1.690 2.121 1.00 10.00 C ATOM 106 O LEU A 8 -7.457 1.992 2.410 1.00 10.00 O ATOM 107 CB LEU A 8 -10.427 3.377 2.517 1.00 10.00 C ATOM 108 CG LEU A 8 -10.706 4.830 2.117 1.00 10.00 C ATOM 109 CD1 LEU A 8 -11.718 4.865 0.968 1.00 10.00 C ATOM 110 CD2 LEU A 8 -11.276 5.587 3.320 1.00 10.00 C ATOM 0 H LEU A 8 -11.461 2.070 0.795 1.00 10.00 H new ATOM 0 HA LEU A 8 -8.895 3.432 0.949 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -11.364 2.829 2.611 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -9.939 3.345 3.491 1.00 10.00 H new ATOM 0 HG LEU A 8 -9.777 5.300 1.794 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -11.914 5.900 0.687 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -11.314 4.326 0.111 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -12.648 4.394 1.287 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -11.475 6.621 3.038 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.203 5.113 3.642 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -10.555 5.566 4.138 1.00 10.00 H new ATOM 122 N ILE A 9 -9.065 0.484 2.364 1.00 10.00 N ATOM 123 CA ILE A 9 -8.180 -0.540 3.009 1.00 10.00 C ATOM 124 C ILE A 9 -6.987 -0.866 2.098 1.00 10.00 C ATOM 125 O ILE A 9 -5.898 -1.131 2.573 1.00 10.00 O ATOM 126 CB ILE A 9 -9.070 -1.774 3.259 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.548 -2.530 4.487 1.00 10.00 C ATOM 128 CG2 ILE A 9 -9.054 -2.715 2.049 1.00 10.00 C ATOM 129 CD1 ILE A 9 -9.068 -1.863 5.764 1.00 10.00 C ATOM 0 H ILE A 9 -10.010 0.169 2.146 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.755 -0.181 3.946 1.00 10.00 H new ATOM 0 HB ILE A 9 -10.093 -1.436 3.425 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -8.872 -3.570 4.451 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -7.458 -2.536 4.486 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -9.689 -3.578 2.250 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -9.427 -2.186 1.172 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -8.034 -3.051 1.863 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -8.695 -2.403 6.634 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -8.722 -0.830 5.802 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -10.158 -1.881 5.766 1.00 10.00 H new ATOM 141 N TYR A 10 -7.169 -0.825 0.797 1.00 10.00 N ATOM 142 CA TYR A 10 -6.021 -1.110 -0.109 1.00 10.00 C ATOM 143 C TYR A 10 -5.196 0.161 -0.325 1.00 10.00 C ATOM 144 O TYR A 10 -4.024 0.092 -0.639 1.00 10.00 O ATOM 145 CB TYR A 10 -6.606 -1.621 -1.425 1.00 10.00 C ATOM 146 CG TYR A 10 -5.672 -2.673 -1.970 1.00 10.00 C ATOM 147 CD1 TYR A 10 -5.777 -3.997 -1.527 1.00 10.00 C ATOM 148 CD2 TYR A 10 -4.682 -2.322 -2.896 1.00 10.00 C ATOM 149 CE1 TYR A 10 -4.896 -4.969 -2.012 1.00 10.00 C ATOM 150 CE2 TYR A 10 -3.800 -3.294 -3.379 1.00 10.00 C ATOM 151 CZ TYR A 10 -3.907 -4.619 -2.938 1.00 10.00 C ATOM 152 OH TYR A 10 -3.035 -5.577 -3.414 1.00 10.00 O ATOM 0 H TYR A 10 -8.052 -0.609 0.334 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.353 -1.857 0.320 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -7.600 -2.039 -1.264 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -6.716 -0.803 -2.137 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -6.538 -4.268 -0.811 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -4.600 -1.301 -3.237 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -4.979 -5.991 -1.672 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -3.036 -3.023 -4.092 1.00 10.00 H new ATOM 0 HH TYR A 10 -2.412 -5.166 -4.049 1.00 10.00 H new ATOM 162 N SER A 11 -5.779 1.325 -0.122 1.00 10.00 N ATOM 163 CA SER A 11 -4.989 2.586 -0.273 1.00 10.00 C ATOM 164 C SER A 11 -3.799 2.520 0.694 1.00 10.00 C ATOM 165 O SER A 11 -2.692 2.900 0.368 1.00 10.00 O ATOM 166 CB SER A 11 -5.944 3.719 0.112 1.00 10.00 C ATOM 167 OG SER A 11 -5.306 4.969 -0.117 1.00 10.00 O ATOM 0 H SER A 11 -6.757 1.451 0.139 1.00 10.00 H new ATOM 0 HA SER A 11 -4.603 2.736 -1.281 1.00 10.00 H new ATOM 0 HB2 SER A 11 -6.861 3.653 -0.474 1.00 10.00 H new ATOM 0 HB3 SER A 11 -6.229 3.630 1.160 1.00 10.00 H new ATOM 0 HG SER A 11 -5.915 5.697 0.127 1.00 10.00 H new ATOM 173 N LEU A 12 -4.032 1.990 1.874 1.00 10.00 N ATOM 174 CA LEU A 12 -2.935 1.834 2.873 1.00 10.00 C ATOM 175 C LEU A 12 -2.098 0.598 2.507 1.00 10.00 C ATOM 176 O LEU A 12 -0.906 0.549 2.745 1.00 10.00 O ATOM 177 CB LEU A 12 -3.651 1.642 4.220 1.00 10.00 C ATOM 178 CG LEU A 12 -2.869 2.332 5.347 1.00 10.00 C ATOM 179 CD1 LEU A 12 -1.454 1.754 5.436 1.00 10.00 C ATOM 180 CD2 LEU A 12 -2.789 3.839 5.076 1.00 10.00 C ATOM 0 H LEU A 12 -4.945 1.658 2.186 1.00 10.00 H new ATOM 0 HA LEU A 12 -2.256 2.686 2.906 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -4.659 2.053 4.165 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -3.751 0.579 4.437 1.00 10.00 H new ATOM 0 HG LEU A 12 -3.386 2.159 6.291 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -0.908 2.250 6.238 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -1.510 0.685 5.642 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -0.935 1.915 4.491 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -2.233 4.324 5.878 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -2.281 4.012 4.127 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -3.796 4.254 5.029 1.00 10.00 H new ATOM 192 N HIS A 13 -2.723 -0.390 1.906 1.00 10.00 N ATOM 193 CA HIS A 13 -1.988 -1.628 1.487 1.00 10.00 C ATOM 194 C HIS A 13 -0.864 -1.267 0.508 1.00 10.00 C ATOM 195 O HIS A 13 0.246 -1.752 0.620 1.00 10.00 O ATOM 196 CB HIS A 13 -3.043 -2.500 0.796 1.00 10.00 C ATOM 197 CG HIS A 13 -2.488 -3.877 0.555 1.00 10.00 C ATOM 198 ND1 HIS A 13 -2.858 -4.968 1.325 1.00 10.00 N ATOM 199 CD2 HIS A 13 -1.594 -4.358 -0.369 1.00 10.00 C ATOM 200 CE1 HIS A 13 -2.196 -6.041 0.854 1.00 10.00 C ATOM 201 NE2 HIS A 13 -1.411 -5.723 -0.179 1.00 10.00 N ATOM 0 H HIS A 13 -3.719 -0.391 1.687 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.524 -2.141 2.330 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.938 -2.562 1.414 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -3.340 -2.047 -0.150 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -1.106 -3.765 -1.129 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -2.288 -7.037 1.261 1.00 10.00 H new ATOM 0 HE2 HIS A 13 -0.807 -6.347 -0.714 1.00 10.00 H new ATOM 209 N LYS A 14 -1.145 -0.410 -0.446 1.00 10.00 N ATOM 210 CA LYS A 14 -0.097 -0.002 -1.432 1.00 10.00 C ATOM 211 C LYS A 14 0.941 0.908 -0.764 1.00 10.00 C ATOM 212 O LYS A 14 2.084 0.957 -1.173 1.00 10.00 O ATOM 213 CB LYS A 14 -0.848 0.756 -2.530 1.00 10.00 C ATOM 214 CG LYS A 14 0.066 0.942 -3.745 1.00 10.00 C ATOM 215 CD LYS A 14 -0.584 0.316 -4.983 1.00 10.00 C ATOM 216 CE LYS A 14 -0.655 -1.205 -4.814 1.00 10.00 C ATOM 217 NZ LYS A 14 -0.637 -1.755 -6.200 1.00 10.00 N ATOM 0 H LYS A 14 -2.058 0.024 -0.583 1.00 10.00 H new ATOM 0 HA LYS A 14 0.444 -0.861 -1.830 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -1.744 0.206 -2.817 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -1.175 1.726 -2.157 1.00 10.00 H new ATOM 0 HG2 LYS A 14 0.248 2.003 -3.916 1.00 10.00 H new ATOM 0 HG3 LYS A 14 1.035 0.478 -3.558 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -1.585 0.723 -5.125 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -0.008 0.566 -5.874 1.00 10.00 H new ATOM 0 HE2 LYS A 14 0.189 -1.576 -4.232 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -1.561 -1.500 -4.285 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -0.683 -2.793 -6.162 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -1.455 -1.391 -6.729 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 0.240 -1.465 -6.677 1.00 10.00 H new ATOM 231 N GLN A 15 0.553 1.623 0.261 1.00 10.00 N ATOM 232 CA GLN A 15 1.519 2.526 0.962 1.00 10.00 C ATOM 233 C GLN A 15 2.623 1.699 1.638 1.00 10.00 C ATOM 234 O GLN A 15 3.781 2.064 1.611 1.00 10.00 O ATOM 235 CB GLN A 15 0.690 3.272 2.010 1.00 10.00 C ATOM 236 CG GLN A 15 0.217 4.609 1.432 1.00 10.00 C ATOM 237 CD GLN A 15 -0.599 5.364 2.484 1.00 10.00 C ATOM 238 OE1 GLN A 15 -1.810 5.273 2.508 1.00 10.00 O ATOM 239 NE2 GLN A 15 0.015 6.111 3.362 1.00 10.00 N ATOM 0 H GLN A 15 -0.392 1.621 0.644 1.00 10.00 H new ATOM 0 HA GLN A 15 2.011 3.213 0.273 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -0.168 2.669 2.307 1.00 10.00 H new ATOM 0 HB3 GLN A 15 1.286 3.442 2.907 1.00 10.00 H new ATOM 0 HG2 GLN A 15 1.075 5.207 1.124 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -0.388 4.438 0.542 1.00 10.00 H new ATOM 0 HE21 GLN A 15 1.032 6.189 3.343 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -0.522 6.617 4.066 1.00 10.00 H new ATOM 248 N ILE A 16 2.271 0.590 2.243 1.00 10.00 N ATOM 249 CA ILE A 16 3.303 -0.261 2.919 1.00 10.00 C ATOM 250 C ILE A 16 4.032 -1.150 1.898 1.00 10.00 C ATOM 251 O ILE A 16 5.134 -1.603 2.142 1.00 10.00 O ATOM 252 CB ILE A 16 2.520 -1.115 3.928 1.00 10.00 C ATOM 253 CG1 ILE A 16 1.964 -0.215 5.038 1.00 10.00 C ATOM 254 CG2 ILE A 16 3.447 -2.166 4.551 1.00 10.00 C ATOM 255 CD1 ILE A 16 0.802 -0.923 5.739 1.00 10.00 C ATOM 0 H ILE A 16 1.316 0.237 2.298 1.00 10.00 H new ATOM 0 HA ILE A 16 4.071 0.340 3.405 1.00 10.00 H new ATOM 0 HB ILE A 16 1.700 -1.614 3.412 1.00 10.00 H new ATOM 0 HG12 ILE A 16 2.748 0.018 5.758 1.00 10.00 H new ATOM 0 HG13 ILE A 16 1.626 0.732 4.617 1.00 10.00 H new ATOM 0 HG21 ILE A 16 2.886 -2.768 5.266 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.845 -2.810 3.767 1.00 10.00 H new ATOM 0 HG23 ILE A 16 4.270 -1.667 5.064 1.00 10.00 H new ATOM 0 HD11 ILE A 16 0.408 -0.282 6.528 1.00 10.00 H new ATOM 0 HD12 ILE A 16 0.015 -1.134 5.015 1.00 10.00 H new ATOM 0 HD13 ILE A 16 1.155 -1.858 6.174 1.00 10.00 H new ATOM 267 N ASN A 17 3.431 -1.405 0.763 1.00 10.00 N ATOM 268 CA ASN A 17 4.093 -2.271 -0.264 1.00 10.00 C ATOM 269 C ASN A 17 4.911 -1.421 -1.252 1.00 10.00 C ATOM 270 O ASN A 17 5.962 -1.832 -1.704 1.00 10.00 O ATOM 271 CB ASN A 17 2.934 -2.999 -0.974 1.00 10.00 C ATOM 272 CG ASN A 17 3.106 -2.946 -2.499 1.00 10.00 C ATOM 273 OD1 ASN A 17 2.435 -2.186 -3.170 1.00 10.00 O ATOM 274 ND2 ASN A 17 3.980 -3.725 -3.078 1.00 10.00 N ATOM 0 H ASN A 17 2.511 -1.052 0.502 1.00 10.00 H new ATOM 0 HA ASN A 17 4.799 -2.973 0.180 1.00 10.00 H new ATOM 0 HB2 ASN A 17 2.895 -4.037 -0.644 1.00 10.00 H new ATOM 0 HB3 ASN A 17 1.986 -2.540 -0.695 1.00 10.00 H new ATOM 0 HD21 ASN A 17 4.098 -3.695 -4.091 1.00 10.00 H new ATOM 0 HD22 ASN A 17 4.544 -4.364 -2.517 1.00 10.00 H new ATOM 281 N ARG A 18 4.428 -0.258 -1.607 1.00 10.00 N ATOM 282 CA ARG A 18 5.166 0.598 -2.586 1.00 10.00 C ATOM 283 C ARG A 18 5.461 1.995 -2.009 1.00 10.00 C ATOM 284 O ARG A 18 6.460 2.602 -2.345 1.00 10.00 O ATOM 285 CB ARG A 18 4.219 0.694 -3.782 1.00 10.00 C ATOM 286 CG ARG A 18 4.949 1.302 -4.981 1.00 10.00 C ATOM 287 CD ARG A 18 4.260 2.608 -5.384 1.00 10.00 C ATOM 288 NE ARG A 18 2.901 2.204 -5.853 1.00 10.00 N ATOM 289 CZ ARG A 18 2.380 2.776 -6.904 1.00 10.00 C ATOM 290 NH1 ARG A 18 1.987 4.022 -6.840 1.00 10.00 N ATOM 291 NH2 ARG A 18 2.254 2.103 -8.019 1.00 10.00 N ATOM 0 H ARG A 18 3.553 0.137 -1.261 1.00 10.00 H new ATOM 0 HA ARG A 18 6.138 0.179 -2.846 1.00 10.00 H new ATOM 0 HB2 ARG A 18 3.843 -0.296 -4.039 1.00 10.00 H new ATOM 0 HB3 ARG A 18 3.355 1.306 -3.524 1.00 10.00 H new ATOM 0 HG2 ARG A 18 5.992 1.491 -4.728 1.00 10.00 H new ATOM 0 HG3 ARG A 18 4.945 0.602 -5.817 1.00 10.00 H new ATOM 0 HD2 ARG A 18 4.197 3.297 -4.541 1.00 10.00 H new ATOM 0 HD3 ARG A 18 4.813 3.118 -6.172 1.00 10.00 H new ATOM 0 HE ARG A 18 2.381 1.483 -5.353 1.00 10.00 H new ATOM 0 HH11 ARG A 18 2.088 4.545 -5.970 1.00 10.00 H new ATOM 0 HH12 ARG A 18 1.580 4.471 -7.660 1.00 10.00 H new ATOM 0 HH21 ARG A 18 2.563 1.132 -8.066 1.00 10.00 H new ATOM 0 HH22 ARG A 18 1.847 2.549 -8.841 1.00 10.00 H new ATOM 305 N GLY A 19 4.609 2.507 -1.151 1.00 10.00 N ATOM 306 CA GLY A 19 4.849 3.864 -0.561 1.00 10.00 C ATOM 307 C GLY A 19 6.182 3.873 0.196 1.00 10.00 C ATOM 308 O GLY A 19 6.989 4.770 0.036 1.00 10.00 O ATOM 0 H GLY A 19 3.758 2.044 -0.834 1.00 10.00 H new ATOM 0 HA2 GLY A 19 4.863 4.616 -1.350 1.00 10.00 H new ATOM 0 HA3 GLY A 19 4.035 4.126 0.115 1.00 10.00 H new ATOM 312 N LEU A 20 6.422 2.874 1.011 1.00 10.00 N ATOM 313 CA LEU A 20 7.710 2.811 1.773 1.00 10.00 C ATOM 314 C LEU A 20 8.470 1.520 1.430 1.00 10.00 C ATOM 315 O LEU A 20 9.141 0.946 2.269 1.00 10.00 O ATOM 316 CB LEU A 20 7.319 2.850 3.262 1.00 10.00 C ATOM 317 CG LEU A 20 6.381 1.685 3.611 1.00 10.00 C ATOM 318 CD1 LEU A 20 7.156 0.601 4.366 1.00 10.00 C ATOM 319 CD2 LEU A 20 5.243 2.201 4.495 1.00 10.00 C ATOM 0 H LEU A 20 5.781 2.099 1.182 1.00 10.00 H new ATOM 0 HA LEU A 20 8.373 3.639 1.521 1.00 10.00 H new ATOM 0 HB2 LEU A 20 8.216 2.798 3.879 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.830 3.797 3.489 1.00 10.00 H new ATOM 0 HG LEU A 20 5.974 1.262 2.692 1.00 10.00 H new ATOM 0 HD11 LEU A 20 6.485 -0.222 4.611 1.00 10.00 H new ATOM 0 HD12 LEU A 20 7.969 0.233 3.741 1.00 10.00 H new ATOM 0 HD13 LEU A 20 7.566 1.020 5.285 1.00 10.00 H new ATOM 0 HD21 LEU A 20 4.575 1.377 4.745 1.00 10.00 H new ATOM 0 HD22 LEU A 20 5.657 2.624 5.411 1.00 10.00 H new ATOM 0 HD23 LEU A 20 4.686 2.970 3.959 1.00 10.00 H new ATOM 331 N LYS A 21 8.380 1.070 0.198 1.00 10.00 N ATOM 332 CA LYS A 21 9.103 -0.177 -0.211 1.00 10.00 C ATOM 333 C LYS A 21 10.608 -0.035 0.053 1.00 10.00 C ATOM 334 O LYS A 21 11.269 -0.989 0.419 1.00 10.00 O ATOM 335 CB LYS A 21 8.833 -0.330 -1.710 1.00 10.00 C ATOM 336 CG LYS A 21 9.310 -1.709 -2.178 1.00 10.00 C ATOM 337 CD LYS A 21 8.544 -2.121 -3.438 1.00 10.00 C ATOM 338 CE LYS A 21 8.341 -3.640 -3.440 1.00 10.00 C ATOM 339 NZ LYS A 21 8.569 -4.066 -4.851 1.00 10.00 N ATOM 0 H LYS A 21 7.836 1.514 -0.542 1.00 10.00 H new ATOM 0 HA LYS A 21 8.764 -1.046 0.352 1.00 10.00 H new ATOM 0 HB2 LYS A 21 7.768 -0.214 -1.912 1.00 10.00 H new ATOM 0 HB3 LYS A 21 9.350 0.453 -2.265 1.00 10.00 H new ATOM 0 HG2 LYS A 21 10.380 -1.684 -2.384 1.00 10.00 H new ATOM 0 HG3 LYS A 21 9.154 -2.445 -1.389 1.00 10.00 H new ATOM 0 HD2 LYS A 21 7.579 -1.615 -3.472 1.00 10.00 H new ATOM 0 HD3 LYS A 21 9.095 -1.816 -4.327 1.00 10.00 H new ATOM 0 HE2 LYS A 21 9.040 -4.131 -2.763 1.00 10.00 H new ATOM 0 HE3 LYS A 21 7.337 -3.903 -3.107 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 8.446 -5.096 -4.927 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 7.885 -3.589 -5.472 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 9.535 -3.810 -5.139 1.00 10.00 H new ATOM 353 N LYS A 22 11.150 1.150 -0.118 1.00 10.00 N ATOM 354 CA LYS A 22 12.614 1.354 0.139 1.00 10.00 C ATOM 355 C LYS A 22 12.944 0.995 1.594 1.00 10.00 C ATOM 356 O LYS A 22 14.007 0.483 1.887 1.00 10.00 O ATOM 357 CB LYS A 22 12.872 2.842 -0.119 1.00 10.00 C ATOM 358 CG LYS A 22 13.613 3.009 -1.449 1.00 10.00 C ATOM 359 CD LYS A 22 13.487 4.456 -1.932 1.00 10.00 C ATOM 360 CE LYS A 22 12.226 4.605 -2.792 1.00 10.00 C ATOM 361 NZ LYS A 22 11.363 5.575 -2.058 1.00 10.00 N ATOM 0 H LYS A 22 10.644 1.981 -0.423 1.00 10.00 H new ATOM 0 HA LYS A 22 13.235 0.724 -0.498 1.00 10.00 H new ATOM 0 HB2 LYS A 22 11.928 3.386 -0.146 1.00 10.00 H new ATOM 0 HB3 LYS A 22 13.462 3.266 0.694 1.00 10.00 H new ATOM 0 HG2 LYS A 22 14.664 2.747 -1.326 1.00 10.00 H new ATOM 0 HG3 LYS A 22 13.200 2.329 -2.194 1.00 10.00 H new ATOM 0 HD2 LYS A 22 13.439 5.132 -1.078 1.00 10.00 H new ATOM 0 HD3 LYS A 22 14.368 4.735 -2.510 1.00 10.00 H new ATOM 0 HE2 LYS A 22 12.471 4.972 -3.789 1.00 10.00 H new ATOM 0 HE3 LYS A 22 11.721 3.647 -2.920 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 10.481 5.726 -2.588 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 11.140 5.197 -1.115 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 11.866 6.480 -1.958 1.00 10.00 H new ATOM 375 N ILE A 23 12.030 1.245 2.501 1.00 10.00 N ATOM 376 CA ILE A 23 12.269 0.904 3.936 1.00 10.00 C ATOM 377 C ILE A 23 11.848 -0.551 4.189 1.00 10.00 C ATOM 378 O ILE A 23 12.476 -1.263 4.948 1.00 10.00 O ATOM 379 CB ILE A 23 11.390 1.879 4.733 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.820 3.321 4.437 1.00 10.00 C ATOM 381 CG2 ILE A 23 11.542 1.606 6.232 1.00 10.00 C ATOM 382 CD1 ILE A 23 10.581 4.185 4.197 1.00 10.00 C ATOM 0 H ILE A 23 11.125 1.673 2.306 1.00 10.00 H new ATOM 0 HA ILE A 23 13.317 0.992 4.224 1.00 10.00 H new ATOM 0 HB ILE A 23 10.349 1.740 4.441 1.00 10.00 H new ATOM 0 HG12 ILE A 23 12.397 3.718 5.272 1.00 10.00 H new ATOM 0 HG13 ILE A 23 12.469 3.346 3.561 1.00 10.00 H new ATOM 0 HG21 ILE A 23 10.917 2.300 6.793 1.00 10.00 H new ATOM 0 HG22 ILE A 23 11.234 0.583 6.449 1.00 10.00 H new ATOM 0 HG23 ILE A 23 12.584 1.740 6.522 1.00 10.00 H new ATOM 0 HD11 ILE A 23 10.887 5.210 3.987 1.00 10.00 H new ATOM 0 HD12 ILE A 23 10.022 3.792 3.348 1.00 10.00 H new ATOM 0 HD13 ILE A 23 9.949 4.170 5.085 1.00 10.00 H new ATOM 394 N VAL A 24 10.790 -0.993 3.546 1.00 10.00 N ATOM 395 CA VAL A 24 10.319 -2.403 3.727 1.00 10.00 C ATOM 396 C VAL A 24 11.394 -3.383 3.228 1.00 10.00 C ATOM 397 O VAL A 24 11.613 -4.424 3.819 1.00 10.00 O ATOM 398 CB VAL A 24 9.017 -2.498 2.899 1.00 10.00 C ATOM 399 CG1 VAL A 24 9.121 -3.592 1.827 1.00 10.00 C ATOM 400 CG2 VAL A 24 7.847 -2.821 3.832 1.00 10.00 C ATOM 0 H VAL A 24 10.231 -0.434 2.901 1.00 10.00 H new ATOM 0 HA VAL A 24 10.137 -2.661 4.770 1.00 10.00 H new ATOM 0 HB VAL A 24 8.855 -1.541 2.403 1.00 10.00 H new ATOM 0 HG11 VAL A 24 8.191 -3.636 1.260 1.00 10.00 H new ATOM 0 HG12 VAL A 24 9.946 -3.363 1.153 1.00 10.00 H new ATOM 0 HG13 VAL A 24 9.300 -4.555 2.306 1.00 10.00 H new ATOM 0 HG21 VAL A 24 6.927 -2.889 3.252 1.00 10.00 H new ATOM 0 HG22 VAL A 24 8.032 -3.772 4.332 1.00 10.00 H new ATOM 0 HG23 VAL A 24 7.748 -2.032 4.578 1.00 10.00 H new ATOM 410 N LEU A 25 12.069 -3.051 2.151 1.00 10.00 N ATOM 411 CA LEU A 25 13.138 -3.956 1.616 1.00 10.00 C ATOM 412 C LEU A 25 14.287 -4.089 2.628 1.00 10.00 C ATOM 413 O LEU A 25 14.990 -5.082 2.648 1.00 10.00 O ATOM 414 CB LEU A 25 13.635 -3.285 0.328 1.00 10.00 C ATOM 415 CG LEU A 25 13.054 -4.000 -0.901 1.00 10.00 C ATOM 416 CD1 LEU A 25 13.512 -5.461 -0.915 1.00 10.00 C ATOM 417 CD2 LEU A 25 11.525 -3.947 -0.858 1.00 10.00 C ATOM 0 H LEU A 25 11.926 -2.192 1.620 1.00 10.00 H new ATOM 0 HA LEU A 25 12.760 -4.961 1.430 1.00 10.00 H new ATOM 0 HB2 LEU A 25 13.341 -2.235 0.320 1.00 10.00 H new ATOM 0 HB3 LEU A 25 14.724 -3.312 0.292 1.00 10.00 H new ATOM 0 HG LEU A 25 13.408 -3.500 -1.803 1.00 10.00 H new ATOM 0 HD11 LEU A 25 13.097 -5.964 -1.789 1.00 10.00 H new ATOM 0 HD12 LEU A 25 14.601 -5.501 -0.956 1.00 10.00 H new ATOM 0 HD13 LEU A 25 13.165 -5.960 -0.010 1.00 10.00 H new ATOM 0 HD21 LEU A 25 11.119 -4.456 -1.732 1.00 10.00 H new ATOM 0 HD22 LEU A 25 11.169 -4.440 0.047 1.00 10.00 H new ATOM 0 HD23 LEU A 25 11.197 -2.908 -0.858 1.00 10.00 H new ATOM 429 N GLY A 26 14.477 -3.099 3.471 1.00 10.00 N ATOM 430 CA GLY A 26 15.571 -3.167 4.486 1.00 10.00 C ATOM 431 C GLY A 26 15.232 -4.208 5.562 1.00 10.00 C ATOM 432 O GLY A 26 16.108 -4.697 6.250 1.00 10.00 O ATOM 0 H GLY A 26 13.918 -2.246 3.497 1.00 10.00 H new ATOM 0 HA2 GLY A 26 16.511 -3.428 4.001 1.00 10.00 H new ATOM 0 HA3 GLY A 26 15.711 -2.189 4.947 1.00 10.00 H new ATOM 436 N TRP A 27 13.973 -4.554 5.716 1.00 10.00 N ATOM 437 CA TRP A 27 13.591 -5.567 6.751 1.00 10.00 C ATOM 438 C TRP A 27 13.242 -6.908 6.083 1.00 10.00 C ATOM 439 O TRP A 27 12.244 -7.531 6.401 1.00 10.00 O ATOM 440 CB TRP A 27 12.361 -4.980 7.451 1.00 10.00 C ATOM 441 CG TRP A 27 12.738 -3.748 8.219 1.00 10.00 C ATOM 442 CD1 TRP A 27 13.891 -3.579 8.910 1.00 10.00 C ATOM 443 CD2 TRP A 27 11.977 -2.517 8.387 1.00 10.00 C ATOM 444 NE1 TRP A 27 13.884 -2.320 9.487 1.00 10.00 N ATOM 445 CE2 TRP A 27 12.726 -1.630 9.194 1.00 10.00 C ATOM 446 CE3 TRP A 27 10.721 -2.090 7.921 1.00 10.00 C ATOM 447 CZ2 TRP A 27 12.246 -0.363 9.528 1.00 10.00 C ATOM 448 CZ3 TRP A 27 10.235 -0.815 8.254 1.00 10.00 C ATOM 449 CH2 TRP A 27 10.996 0.046 9.056 1.00 10.00 C ATOM 0 H TRP A 27 13.197 -4.179 5.171 1.00 10.00 H new ATOM 0 HA TRP A 27 14.403 -5.764 7.451 1.00 10.00 H new ATOM 0 HB2 TRP A 27 11.596 -4.737 6.714 1.00 10.00 H new ATOM 0 HB3 TRP A 27 11.930 -5.720 8.126 1.00 10.00 H new ATOM 0 HD1 TRP A 27 14.685 -4.306 8.997 1.00 10.00 H new ATOM 0 HE1 TRP A 27 14.642 -1.948 10.059 1.00 10.00 H new ATOM 0 HE3 TRP A 27 10.126 -2.746 7.303 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 12.836 0.297 10.147 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 9.269 -0.496 7.890 1.00 10.00 H new ATOM 0 HH2 TRP A 27 10.617 1.025 9.309 1.00 10.00 H new ATOM 460 N ALA A 28 14.059 -7.354 5.163 1.00 10.00 N ATOM 461 CA ALA A 28 13.783 -8.653 4.471 1.00 10.00 C ATOM 462 C ALA A 28 14.782 -9.725 4.927 1.00 10.00 C ATOM 463 O ALA A 28 14.339 -10.814 5.263 1.00 10.00 O ATOM 464 CB ALA A 28 13.956 -8.353 2.981 1.00 10.00 C ATOM 465 OXT ALA A 28 15.970 -9.443 4.931 1.00 10.00 O ATOM 0 H ALA A 28 14.907 -6.875 4.860 1.00 10.00 H new ATOM 0 HA ALA A 28 12.788 -9.036 4.696 1.00 10.00 H new ATOM 0 HB1 ALA A 28 13.770 -9.259 2.404 1.00 10.00 H new ATOM 0 HB2 ALA A 28 13.249 -7.580 2.681 1.00 10.00 H new ATOM 0 HB3 ALA A 28 14.973 -8.007 2.795 1.00 10.00 H new TER 471 ALA A 28