USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 209 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 17 ASN : amide:sc= 0.697 K(o=1.5,f=-2) USER MOD Set 1.2: A 21 LYS NZ :NH3+ -170:sc= 0.788 (180deg=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= -0.1 X(o=-0.1,f=-0.0063) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.632 K(o=-0.63,f=-3.6!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N TYR A 4 -16.638 2.759 2.525 1.00 10.00 N ATOM 36 CA TYR A 4 -16.365 1.391 1.990 1.00 10.00 C ATOM 37 C TYR A 4 -15.116 1.425 1.103 1.00 10.00 C ATOM 38 O TYR A 4 -14.144 0.741 1.363 1.00 10.00 O ATOM 39 CB TYR A 4 -17.615 1.035 1.176 1.00 10.00 C ATOM 40 CG TYR A 4 -17.433 -0.305 0.497 1.00 10.00 C ATOM 41 CD1 TYR A 4 -17.687 -1.489 1.199 1.00 10.00 C ATOM 42 CD2 TYR A 4 -17.015 -0.359 -0.839 1.00 10.00 C ATOM 43 CE1 TYR A 4 -17.523 -2.726 0.566 1.00 10.00 C ATOM 44 CE2 TYR A 4 -16.850 -1.596 -1.471 1.00 10.00 C ATOM 45 CZ TYR A 4 -17.104 -2.779 -0.769 1.00 10.00 C ATOM 46 OH TYR A 4 -16.945 -4.000 -1.393 1.00 10.00 O ATOM 0 HA TYR A 4 -16.175 0.656 2.772 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -18.487 1.004 1.830 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -17.803 1.806 0.429 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -18.009 -1.448 2.229 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -16.820 0.555 -1.381 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -17.720 -3.640 1.107 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -16.527 -1.638 -2.501 1.00 10.00 H new ATOM 0 HH TYR A 4 -16.651 -3.859 -2.317 1.00 10.00 H new ATOM 56 N VAL A 5 -15.133 2.227 0.063 1.00 10.00 N ATOM 57 CA VAL A 5 -13.942 2.317 -0.839 1.00 10.00 C ATOM 58 C VAL A 5 -12.727 2.838 -0.055 1.00 10.00 C ATOM 59 O VAL A 5 -11.629 2.344 -0.219 1.00 10.00 O ATOM 60 CB VAL A 5 -14.348 3.283 -1.969 1.00 10.00 C ATOM 61 CG1 VAL A 5 -14.652 4.677 -1.406 1.00 10.00 C ATOM 62 CG2 VAL A 5 -13.209 3.386 -2.989 1.00 10.00 C ATOM 0 H VAL A 5 -15.919 2.822 -0.199 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.654 1.347 -1.245 1.00 10.00 H new ATOM 0 HB VAL A 5 -15.245 2.895 -2.451 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -14.937 5.344 -2.220 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -15.470 4.609 -0.689 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -13.765 5.070 -0.908 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -13.497 4.069 -3.788 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -12.312 3.761 -2.496 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -13.007 2.401 -3.409 1.00 10.00 H new ATOM 72 N LEU A 6 -12.917 3.807 0.815 1.00 10.00 N ATOM 73 CA LEU A 6 -11.767 4.329 1.624 1.00 10.00 C ATOM 74 C LEU A 6 -11.166 3.185 2.448 1.00 10.00 C ATOM 75 O LEU A 6 -9.962 3.071 2.582 1.00 10.00 O ATOM 76 CB LEU A 6 -12.362 5.404 2.541 1.00 10.00 C ATOM 77 CG LEU A 6 -12.596 6.693 1.745 1.00 10.00 C ATOM 78 CD1 LEU A 6 -13.572 7.594 2.505 1.00 10.00 C ATOM 79 CD2 LEU A 6 -11.267 7.429 1.557 1.00 10.00 C ATOM 0 H LEU A 6 -13.814 4.256 0.998 1.00 10.00 H new ATOM 0 HA LEU A 6 -10.971 4.739 1.002 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -13.302 5.053 2.966 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -11.687 5.598 3.375 1.00 10.00 H new ATOM 0 HG LEU A 6 -13.014 6.443 0.770 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -13.738 8.510 1.938 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -14.520 7.073 2.638 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -13.154 7.841 3.481 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -11.435 8.345 0.991 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -10.847 7.677 2.532 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -10.571 6.790 1.014 1.00 10.00 H new ATOM 91 N ASP A 7 -12.001 2.320 2.970 1.00 10.00 N ATOM 92 CA ASP A 7 -11.492 1.157 3.754 1.00 10.00 C ATOM 93 C ASP A 7 -10.746 0.205 2.812 1.00 10.00 C ATOM 94 O ASP A 7 -9.764 -0.402 3.184 1.00 10.00 O ATOM 95 CB ASP A 7 -12.741 0.478 4.326 1.00 10.00 C ATOM 96 CG ASP A 7 -12.814 0.719 5.835 1.00 10.00 C ATOM 97 OD1 ASP A 7 -13.076 1.846 6.222 1.00 10.00 O ATOM 98 OD2 ASP A 7 -12.608 -0.226 6.576 1.00 10.00 O ATOM 0 H ASP A 7 -13.016 2.372 2.885 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.801 1.451 4.545 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.635 0.872 3.842 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -12.712 -0.592 4.120 1.00 10.00 H new ATOM 103 N LEU A 8 -11.209 0.088 1.588 1.00 10.00 N ATOM 104 CA LEU A 8 -10.542 -0.810 0.593 1.00 10.00 C ATOM 105 C LEU A 8 -9.209 -0.211 0.123 1.00 10.00 C ATOM 106 O LEU A 8 -8.299 -0.935 -0.234 1.00 10.00 O ATOM 107 CB LEU A 8 -11.528 -0.909 -0.571 1.00 10.00 C ATOM 108 CG LEU A 8 -12.018 -2.353 -0.692 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.448 -2.455 -0.155 1.00 10.00 C ATOM 110 CD2 LEU A 8 -11.993 -2.782 -2.160 1.00 10.00 C ATOM 0 H LEU A 8 -12.028 0.582 1.234 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.308 -1.786 1.018 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.372 -0.238 -0.407 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -11.048 -0.596 -1.498 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.365 -3.006 -0.113 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -13.797 -3.484 -0.242 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.466 -2.153 0.892 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -14.101 -1.801 -0.733 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.342 -3.811 -2.244 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.644 -2.129 -2.741 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -10.975 -2.712 -2.542 1.00 10.00 H new ATOM 122 N ILE A 9 -9.084 1.099 0.133 1.00 10.00 N ATOM 123 CA ILE A 9 -7.794 1.740 -0.295 1.00 10.00 C ATOM 124 C ILE A 9 -6.623 1.096 0.464 1.00 10.00 C ATOM 125 O ILE A 9 -5.517 1.010 -0.035 1.00 10.00 O ATOM 126 CB ILE A 9 -7.930 3.227 0.077 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.949 3.905 -0.852 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.572 3.928 -0.054 1.00 10.00 C ATOM 129 CD1 ILE A 9 -8.374 4.031 -2.267 1.00 10.00 C ATOM 0 H ILE A 9 -9.816 1.749 0.418 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.601 1.614 -1.360 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.274 3.302 1.109 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -9.871 3.325 -0.877 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -9.203 4.892 -0.466 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -6.678 4.980 0.211 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -5.853 3.456 0.615 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -6.218 3.847 -1.082 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -9.106 4.513 -2.915 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -7.464 4.631 -2.238 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -8.143 3.039 -2.655 1.00 10.00 H new ATOM 141 N TYR A 10 -6.880 0.633 1.664 1.00 10.00 N ATOM 142 CA TYR A 10 -5.815 -0.031 2.481 1.00 10.00 C ATOM 143 C TYR A 10 -5.207 -1.214 1.701 1.00 10.00 C ATOM 144 O TYR A 10 -4.009 -1.429 1.722 1.00 10.00 O ATOM 145 CB TYR A 10 -6.539 -0.492 3.769 1.00 10.00 C ATOM 146 CG TYR A 10 -6.698 -2.003 3.815 1.00 10.00 C ATOM 147 CD1 TYR A 10 -7.811 -2.617 3.222 1.00 10.00 C ATOM 148 CD2 TYR A 10 -5.733 -2.785 4.459 1.00 10.00 C ATOM 149 CE1 TYR A 10 -7.955 -4.009 3.274 1.00 10.00 C ATOM 150 CE2 TYR A 10 -5.877 -4.176 4.510 1.00 10.00 C ATOM 151 CZ TYR A 10 -6.988 -4.789 3.919 1.00 10.00 C ATOM 152 OH TYR A 10 -7.130 -6.161 3.971 1.00 10.00 O ATOM 0 H TYR A 10 -7.792 0.688 2.117 1.00 10.00 H new ATOM 0 HA TYR A 10 -4.980 0.630 2.714 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -5.977 -0.159 4.641 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.521 -0.021 3.823 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -8.558 -2.016 2.725 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -4.876 -2.314 4.917 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -8.812 -4.481 2.816 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -5.130 -4.778 5.006 1.00 10.00 H new ATOM 0 HH TYR A 10 -6.371 -6.550 4.454 1.00 10.00 H new ATOM 162 N SER A 11 -6.026 -1.966 1.003 1.00 10.00 N ATOM 163 CA SER A 11 -5.502 -3.119 0.208 1.00 10.00 C ATOM 164 C SER A 11 -4.814 -2.585 -1.053 1.00 10.00 C ATOM 165 O SER A 11 -3.776 -3.074 -1.459 1.00 10.00 O ATOM 166 CB SER A 11 -6.732 -3.962 -0.145 1.00 10.00 C ATOM 167 OG SER A 11 -6.321 -5.289 -0.464 1.00 10.00 O ATOM 0 H SER A 11 -7.035 -1.829 0.951 1.00 10.00 H new ATOM 0 HA SER A 11 -4.768 -3.713 0.752 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.429 -3.977 0.693 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.259 -3.520 -0.990 1.00 10.00 H new ATOM 0 HG SER A 11 -7.107 -5.830 -0.688 1.00 10.00 H new ATOM 173 N LEU A 12 -5.372 -1.560 -1.656 1.00 10.00 N ATOM 174 CA LEU A 12 -4.739 -0.961 -2.870 1.00 10.00 C ATOM 175 C LEU A 12 -3.355 -0.423 -2.498 1.00 10.00 C ATOM 176 O LEU A 12 -2.394 -0.580 -3.228 1.00 10.00 O ATOM 177 CB LEU A 12 -5.671 0.186 -3.292 1.00 10.00 C ATOM 178 CG LEU A 12 -5.835 0.200 -4.817 1.00 10.00 C ATOM 179 CD1 LEU A 12 -4.466 0.342 -5.487 1.00 10.00 C ATOM 180 CD2 LEU A 12 -6.496 -1.104 -5.276 1.00 10.00 C ATOM 0 H LEU A 12 -6.239 -1.114 -1.357 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.609 -1.682 -3.677 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.644 0.068 -2.815 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -5.264 1.139 -2.954 1.00 10.00 H new ATOM 0 HG LEU A 12 -6.463 1.045 -5.100 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -4.590 0.351 -6.570 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -3.999 1.274 -5.167 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -3.832 -0.498 -5.202 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -6.611 -1.092 -6.360 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -5.872 -1.950 -4.987 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -7.476 -1.200 -4.808 1.00 10.00 H new ATOM 192 N HIS A 13 -3.256 0.196 -1.348 1.00 10.00 N ATOM 193 CA HIS A 13 -1.944 0.740 -0.885 1.00 10.00 C ATOM 194 C HIS A 13 -0.986 -0.409 -0.552 1.00 10.00 C ATOM 195 O HIS A 13 0.210 -0.297 -0.737 1.00 10.00 O ATOM 196 CB HIS A 13 -2.263 1.558 0.372 1.00 10.00 C ATOM 197 CG HIS A 13 -1.260 2.672 0.511 1.00 10.00 C ATOM 198 ND1 HIS A 13 -0.497 2.843 1.656 1.00 10.00 N ATOM 199 CD2 HIS A 13 -0.882 3.675 -0.346 1.00 10.00 C ATOM 200 CE1 HIS A 13 0.295 3.913 1.457 1.00 10.00 C ATOM 201 NE2 HIS A 13 0.101 4.457 0.254 1.00 10.00 N ATOM 0 H HIS A 13 -4.034 0.348 -0.706 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.460 1.349 -1.648 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.271 1.967 0.307 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.236 0.917 1.253 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -1.286 3.833 -1.335 1.00 10.00 H new ATOM 0 HE1 HIS A 13 1.002 4.286 2.183 1.00 10.00 H new ATOM 0 HE2 HIS A 13 0.572 5.271 -0.141 1.00 10.00 H new ATOM 209 N LYS A 14 -1.507 -1.516 -0.073 1.00 10.00 N ATOM 210 CA LYS A 14 -0.633 -2.686 0.260 1.00 10.00 C ATOM 211 C LYS A 14 0.174 -3.101 -0.974 1.00 10.00 C ATOM 212 O LYS A 14 1.335 -3.450 -0.881 1.00 10.00 O ATOM 213 CB LYS A 14 -1.598 -3.804 0.669 1.00 10.00 C ATOM 214 CG LYS A 14 -1.194 -4.361 2.034 1.00 10.00 C ATOM 215 CD LYS A 14 -0.485 -5.706 1.850 1.00 10.00 C ATOM 216 CE LYS A 14 -1.276 -6.809 2.565 1.00 10.00 C ATOM 217 NZ LYS A 14 -0.786 -6.795 3.975 1.00 10.00 N ATOM 0 H LYS A 14 -2.502 -1.659 0.102 1.00 10.00 H new ATOM 0 HA LYS A 14 0.081 -2.458 1.052 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -2.618 -3.421 0.709 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -1.586 -4.599 -0.077 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -0.536 -3.658 2.545 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -2.076 -4.486 2.663 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -0.395 -5.939 0.789 1.00 10.00 H new ATOM 0 HD3 LYS A 14 0.527 -5.653 2.251 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -2.348 -6.617 2.519 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -1.106 -7.780 2.099 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -1.284 -7.525 4.523 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 0.236 -6.988 3.989 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -0.968 -5.862 4.396 1.00 10.00 H new ATOM 231 N GLN A 15 -0.435 -3.041 -2.130 1.00 10.00 N ATOM 232 CA GLN A 15 0.288 -3.406 -3.390 1.00 10.00 C ATOM 233 C GLN A 15 1.393 -2.381 -3.657 1.00 10.00 C ATOM 234 O GLN A 15 2.495 -2.723 -4.045 1.00 10.00 O ATOM 235 CB GLN A 15 -0.772 -3.363 -4.496 1.00 10.00 C ATOM 236 CG GLN A 15 -1.803 -4.472 -4.269 1.00 10.00 C ATOM 237 CD GLN A 15 -2.988 -4.270 -5.213 1.00 10.00 C ATOM 238 OE1 GLN A 15 -3.854 -3.456 -4.955 1.00 10.00 O ATOM 239 NE2 GLN A 15 -3.066 -4.978 -6.308 1.00 10.00 N ATOM 0 H GLN A 15 -1.405 -2.754 -2.258 1.00 10.00 H new ATOM 0 HA GLN A 15 0.760 -4.387 -3.333 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -1.265 -2.391 -4.502 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -0.299 -3.487 -5.470 1.00 10.00 H new ATOM 0 HG2 GLN A 15 -1.348 -5.447 -4.443 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -2.143 -4.460 -3.234 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -2.341 -5.661 -6.526 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -3.852 -4.848 -6.945 1.00 10.00 H new ATOM 248 N ILE A 16 1.102 -1.127 -3.424 1.00 10.00 N ATOM 249 CA ILE A 16 2.125 -0.054 -3.630 1.00 10.00 C ATOM 250 C ILE A 16 3.189 -0.145 -2.527 1.00 10.00 C ATOM 251 O ILE A 16 4.338 0.206 -2.725 1.00 10.00 O ATOM 252 CB ILE A 16 1.340 1.265 -3.537 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.497 1.444 -4.805 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.309 2.444 -3.402 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.636 2.438 -4.532 1.00 10.00 C ATOM 0 H ILE A 16 0.194 -0.797 -3.098 1.00 10.00 H new ATOM 0 HA ILE A 16 2.646 -0.139 -4.584 1.00 10.00 H new ATOM 0 HB ILE A 16 0.691 1.234 -2.662 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.122 1.805 -5.622 1.00 10.00 H new ATOM 0 HG13 ILE A 16 0.085 0.485 -5.119 1.00 10.00 H new ATOM 0 HG21 ILE A 16 1.744 3.374 -3.337 1.00 10.00 H new ATOM 0 HG22 ILE A 16 2.909 2.320 -2.501 1.00 10.00 H new ATOM 0 HG23 ILE A 16 2.964 2.478 -4.272 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -1.234 2.564 -5.434 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -1.267 2.059 -3.728 1.00 10.00 H new ATOM 0 HD13 ILE A 16 -0.214 3.399 -4.239 1.00 10.00 H new ATOM 267 N ASN A 17 2.810 -0.627 -1.371 1.00 10.00 N ATOM 268 CA ASN A 17 3.781 -0.765 -0.243 1.00 10.00 C ATOM 269 C ASN A 17 4.740 -1.931 -0.508 1.00 10.00 C ATOM 270 O ASN A 17 5.891 -1.888 -0.116 1.00 10.00 O ATOM 271 CB ASN A 17 2.923 -1.040 0.995 1.00 10.00 C ATOM 272 CG ASN A 17 3.064 0.126 1.975 1.00 10.00 C ATOM 273 OD1 ASN A 17 3.936 0.121 2.822 1.00 10.00 O ATOM 274 ND2 ASN A 17 2.240 1.136 1.893 1.00 10.00 N ATOM 0 H ASN A 17 1.861 -0.934 -1.158 1.00 10.00 H new ATOM 0 HA ASN A 17 4.395 0.127 -0.118 1.00 10.00 H new ATOM 0 HB2 ASN A 17 1.879 -1.165 0.708 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.236 -1.970 1.470 1.00 10.00 H new ATOM 0 HD21 ASN A 17 2.328 1.920 2.539 1.00 10.00 H new ATOM 0 HD22 ASN A 17 1.508 1.141 1.183 1.00 10.00 H new ATOM 281 N ARG A 18 4.278 -2.967 -1.173 1.00 10.00 N ATOM 282 CA ARG A 18 5.169 -4.135 -1.473 1.00 10.00 C ATOM 283 C ARG A 18 6.443 -3.653 -2.181 1.00 10.00 C ATOM 284 O ARG A 18 7.546 -3.981 -1.784 1.00 10.00 O ATOM 285 CB ARG A 18 4.351 -5.043 -2.398 1.00 10.00 C ATOM 286 CG ARG A 18 3.428 -5.935 -1.560 1.00 10.00 C ATOM 287 CD ARG A 18 4.014 -7.350 -1.485 1.00 10.00 C ATOM 288 NE ARG A 18 3.955 -7.721 -0.042 1.00 10.00 N ATOM 289 CZ ARG A 18 3.517 -8.899 0.311 1.00 10.00 C ATOM 290 NH1 ARG A 18 2.232 -9.130 0.348 1.00 10.00 N ATOM 291 NH2 ARG A 18 4.366 -9.843 0.626 1.00 10.00 N ATOM 0 H ARG A 18 3.323 -3.053 -1.520 1.00 10.00 H new ATOM 0 HA ARG A 18 5.481 -4.658 -0.569 1.00 10.00 H new ATOM 0 HB2 ARG A 18 3.761 -4.439 -3.088 1.00 10.00 H new ATOM 0 HB3 ARG A 18 5.018 -5.658 -3.002 1.00 10.00 H new ATOM 0 HG2 ARG A 18 3.318 -5.522 -0.557 1.00 10.00 H new ATOM 0 HG3 ARG A 18 2.433 -5.965 -2.004 1.00 10.00 H new ATOM 0 HD2 ARG A 18 3.439 -8.047 -2.095 1.00 10.00 H new ATOM 0 HD3 ARG A 18 5.039 -7.372 -1.856 1.00 10.00 H new ATOM 0 HE ARG A 18 4.257 -7.055 0.669 1.00 10.00 H new ATOM 0 HH11 ARG A 18 1.574 -8.391 0.101 1.00 10.00 H new ATOM 0 HH12 ARG A 18 1.887 -10.049 0.623 1.00 10.00 H new ATOM 0 HH21 ARG A 18 5.369 -9.658 0.596 1.00 10.00 H new ATOM 0 HH22 ARG A 18 4.025 -10.764 0.902 1.00 10.00 H new ATOM 305 N GLY A 19 6.295 -2.857 -3.216 1.00 10.00 N ATOM 306 CA GLY A 19 7.490 -2.331 -3.942 1.00 10.00 C ATOM 307 C GLY A 19 8.240 -1.352 -3.030 1.00 10.00 C ATOM 308 O GLY A 19 9.456 -1.321 -3.009 1.00 10.00 O ATOM 0 H GLY A 19 5.396 -2.551 -3.587 1.00 10.00 H new ATOM 0 HA2 GLY A 19 8.145 -3.152 -4.232 1.00 10.00 H new ATOM 0 HA3 GLY A 19 7.182 -1.830 -4.860 1.00 10.00 H new ATOM 312 N LEU A 20 7.518 -0.561 -2.270 1.00 10.00 N ATOM 313 CA LEU A 20 8.173 0.414 -1.343 1.00 10.00 C ATOM 314 C LEU A 20 9.049 -0.330 -0.327 1.00 10.00 C ATOM 315 O LEU A 20 10.148 0.090 -0.014 1.00 10.00 O ATOM 316 CB LEU A 20 7.006 1.134 -0.649 1.00 10.00 C ATOM 317 CG LEU A 20 7.485 1.816 0.638 1.00 10.00 C ATOM 318 CD1 LEU A 20 8.492 2.917 0.300 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.285 2.433 1.360 1.00 10.00 C ATOM 0 H LEU A 20 6.498 -0.550 -2.253 1.00 10.00 H new ATOM 0 HA LEU A 20 8.829 1.114 -1.861 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.576 1.876 -1.322 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.217 0.419 -0.417 1.00 10.00 H new ATOM 0 HG LEU A 20 7.963 1.076 1.280 1.00 10.00 H new ATOM 0 HD11 LEU A 20 8.828 3.397 1.219 1.00 10.00 H new ATOM 0 HD12 LEU A 20 9.348 2.481 -0.216 1.00 10.00 H new ATOM 0 HD13 LEU A 20 8.019 3.658 -0.344 1.00 10.00 H new ATOM 0 HD21 LEU A 20 6.622 2.919 2.276 1.00 10.00 H new ATOM 0 HD22 LEU A 20 5.810 3.170 0.712 1.00 10.00 H new ATOM 0 HD23 LEU A 20 5.567 1.651 1.607 1.00 10.00 H new ATOM 331 N LYS A 21 8.566 -1.433 0.181 1.00 10.00 N ATOM 332 CA LYS A 21 9.357 -2.226 1.177 1.00 10.00 C ATOM 333 C LYS A 21 10.667 -2.716 0.552 1.00 10.00 C ATOM 334 O LYS A 21 11.700 -2.736 1.196 1.00 10.00 O ATOM 335 CB LYS A 21 8.461 -3.412 1.554 1.00 10.00 C ATOM 336 CG LYS A 21 7.867 -3.185 2.946 1.00 10.00 C ATOM 337 CD LYS A 21 6.815 -2.072 2.882 1.00 10.00 C ATOM 338 CE LYS A 21 6.673 -1.419 4.262 1.00 10.00 C ATOM 339 NZ LYS A 21 6.603 0.048 4.001 1.00 10.00 N ATOM 0 H LYS A 21 7.653 -1.824 -0.051 1.00 10.00 H new ATOM 0 HA LYS A 21 9.628 -1.631 2.049 1.00 10.00 H new ATOM 0 HB2 LYS A 21 7.662 -3.525 0.821 1.00 10.00 H new ATOM 0 HB3 LYS A 21 9.039 -4.336 1.541 1.00 10.00 H new ATOM 0 HG2 LYS A 21 7.415 -4.106 3.314 1.00 10.00 H new ATOM 0 HG3 LYS A 21 8.655 -2.914 3.649 1.00 10.00 H new ATOM 0 HD2 LYS A 21 7.106 -1.325 2.143 1.00 10.00 H new ATOM 0 HD3 LYS A 21 5.857 -2.481 2.562 1.00 10.00 H new ATOM 0 HE2 LYS A 21 5.776 -1.770 4.772 1.00 10.00 H new ATOM 0 HE3 LYS A 21 7.521 -1.664 4.902 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 6.676 0.565 4.901 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 7.387 0.327 3.377 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 5.698 0.276 3.543 1.00 10.00 H new ATOM 353 N LYS A 22 10.631 -3.101 -0.697 1.00 10.00 N ATOM 354 CA LYS A 22 11.875 -3.581 -1.379 1.00 10.00 C ATOM 355 C LYS A 22 12.837 -2.410 -1.606 1.00 10.00 C ATOM 356 O LYS A 22 14.040 -2.570 -1.558 1.00 10.00 O ATOM 357 CB LYS A 22 11.405 -4.161 -2.715 1.00 10.00 C ATOM 358 CG LYS A 22 12.582 -4.839 -3.426 1.00 10.00 C ATOM 359 CD LYS A 22 12.966 -4.038 -4.675 1.00 10.00 C ATOM 360 CE LYS A 22 12.569 -4.823 -5.931 1.00 10.00 C ATOM 361 NZ LYS A 22 12.029 -3.802 -6.875 1.00 10.00 N ATOM 0 H LYS A 22 9.792 -3.105 -1.278 1.00 10.00 H new ATOM 0 HA LYS A 22 12.410 -4.322 -0.785 1.00 10.00 H new ATOM 0 HB2 LYS A 22 10.604 -4.882 -2.548 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.996 -3.369 -3.342 1.00 10.00 H new ATOM 0 HG2 LYS A 22 13.435 -4.909 -2.751 1.00 10.00 H new ATOM 0 HG3 LYS A 22 12.312 -5.858 -3.705 1.00 10.00 H new ATOM 0 HD2 LYS A 22 12.466 -3.069 -4.666 1.00 10.00 H new ATOM 0 HD3 LYS A 22 14.038 -3.843 -4.679 1.00 10.00 H new ATOM 0 HE2 LYS A 22 13.427 -5.341 -6.359 1.00 10.00 H new ATOM 0 HE3 LYS A 22 11.821 -5.582 -5.701 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 11.737 -4.266 -7.758 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 11.209 -3.330 -6.444 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 12.765 -3.097 -7.082 1.00 10.00 H new ATOM 375 N ILE A 23 12.314 -1.236 -1.843 1.00 10.00 N ATOM 376 CA ILE A 23 13.198 -0.044 -2.058 1.00 10.00 C ATOM 377 C ILE A 23 13.920 0.310 -0.749 1.00 10.00 C ATOM 378 O ILE A 23 15.018 0.829 -0.756 1.00 10.00 O ATOM 379 CB ILE A 23 12.257 1.090 -2.488 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.711 0.802 -3.892 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.018 2.420 -2.508 1.00 10.00 C ATOM 382 CD1 ILE A 23 10.497 1.695 -4.164 1.00 10.00 C ATOM 0 H ILE A 23 11.313 -1.047 -1.898 1.00 10.00 H new ATOM 0 HA ILE A 23 13.967 -0.227 -2.809 1.00 10.00 H new ATOM 0 HB ILE A 23 11.432 1.154 -1.778 1.00 10.00 H new ATOM 0 HG12 ILE A 23 12.484 0.985 -4.638 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.429 -0.248 -3.975 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.344 3.220 -2.814 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.405 2.633 -1.511 1.00 10.00 H new ATOM 0 HG23 ILE A 23 13.847 2.354 -3.213 1.00 10.00 H new ATOM 0 HD11 ILE A 23 10.110 1.489 -5.162 1.00 10.00 H new ATOM 0 HD12 ILE A 23 9.722 1.491 -3.425 1.00 10.00 H new ATOM 0 HD13 ILE A 23 10.793 2.742 -4.099 1.00 10.00 H new ATOM 394 N VAL A 24 13.310 0.017 0.370 1.00 10.00 N ATOM 395 CA VAL A 24 13.950 0.313 1.686 1.00 10.00 C ATOM 396 C VAL A 24 14.808 -0.883 2.119 1.00 10.00 C ATOM 397 O VAL A 24 15.910 -0.727 2.609 1.00 10.00 O ATOM 398 CB VAL A 24 12.786 0.533 2.664 1.00 10.00 C ATOM 399 CG1 VAL A 24 13.331 0.768 4.075 1.00 10.00 C ATOM 400 CG2 VAL A 24 11.973 1.757 2.229 1.00 10.00 C ATOM 0 H VAL A 24 12.389 -0.418 0.429 1.00 10.00 H new ATOM 0 HA VAL A 24 14.604 1.184 1.647 1.00 10.00 H new ATOM 0 HB VAL A 24 12.149 -0.351 2.663 1.00 10.00 H new ATOM 0 HG11 VAL A 24 12.501 0.923 4.764 1.00 10.00 H new ATOM 0 HG12 VAL A 24 13.908 -0.101 4.392 1.00 10.00 H new ATOM 0 HG13 VAL A 24 13.973 1.649 4.075 1.00 10.00 H new ATOM 0 HG21 VAL A 24 11.148 1.911 2.924 1.00 10.00 H new ATOM 0 HG22 VAL A 24 12.615 2.638 2.226 1.00 10.00 H new ATOM 0 HG23 VAL A 24 11.577 1.593 1.227 1.00 10.00 H new ATOM 410 N LEU A 25 14.301 -2.073 1.929 1.00 10.00 N ATOM 411 CA LEU A 25 15.062 -3.303 2.313 1.00 10.00 C ATOM 412 C LEU A 25 16.196 -3.565 1.309 1.00 10.00 C ATOM 413 O LEU A 25 17.304 -3.892 1.689 1.00 10.00 O ATOM 414 CB LEU A 25 14.024 -4.433 2.274 1.00 10.00 C ATOM 415 CG LEU A 25 14.712 -5.795 2.415 1.00 10.00 C ATOM 416 CD1 LEU A 25 15.535 -5.835 3.708 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.653 -6.899 2.455 1.00 10.00 C ATOM 0 H LEU A 25 13.383 -2.249 1.520 1.00 10.00 H new ATOM 0 HA LEU A 25 15.531 -3.214 3.293 1.00 10.00 H new ATOM 0 HB2 LEU A 25 13.301 -4.299 3.078 1.00 10.00 H new ATOM 0 HB3 LEU A 25 13.469 -4.394 1.336 1.00 10.00 H new ATOM 0 HG LEU A 25 15.374 -5.950 1.563 1.00 10.00 H new ATOM 0 HD11 LEU A 25 16.021 -6.806 3.800 1.00 10.00 H new ATOM 0 HD12 LEU A 25 16.293 -5.052 3.681 1.00 10.00 H new ATOM 0 HD13 LEU A 25 14.878 -5.675 4.563 1.00 10.00 H new ATOM 0 HD21 LEU A 25 14.141 -7.868 2.555 1.00 10.00 H new ATOM 0 HD22 LEU A 25 12.990 -6.737 3.305 1.00 10.00 H new ATOM 0 HD23 LEU A 25 13.072 -6.879 1.533 1.00 10.00 H new