USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 367 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 23 MET CE :methyl -169:sc= 0 (180deg=-0.173) USER MOD Single : A 26 ASN : amide:sc=-0.00138 K(o=-0.0014,f=-1.4) USER MOD Single : A 27 GLN :FLIP amide:sc= -0.0382 F(o=-0.58,f=-0.038) USER MOD Single : A 32 THR OG1 : rot -70:sc= 1.39 USER MOD Single : A 35 GLN : amide:sc= 0.314 K(o=0.31,f=-3.4!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 HIS :FLIP no HE2:sc= -0.755 F(o=-1.6,f=-0.76) USER MOD Single : A 45 LYS NZ :NH3+ -168:sc=-0.00886 (180deg=-0.144) USER MOD Single : A 47 SER OG : rot 88:sc= 0.426 USER MOD Single : A 48 ASN :FLIP amide:sc= -0.0405 F(o=-1.8!,f=-0.041) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.158 X(o=-0.16,f=-0.095) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot -75:sc= 0.349 USER MOD Single : A 103 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 109 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 23 -0.075 -2.686 -1.496 1.00 0.00 N ATOM 19 CA MET A 23 -0.575 -3.697 -2.464 1.00 0.00 C ATOM 20 C MET A 23 -1.332 -3.049 -3.646 1.00 0.00 C ATOM 21 O MET A 23 -1.221 -3.507 -4.780 1.00 0.00 O ATOM 22 CB MET A 23 -1.476 -4.761 -1.751 1.00 0.00 C ATOM 23 CG MET A 23 -2.903 -4.301 -1.395 1.00 0.00 C ATOM 24 SD MET A 23 -2.933 -2.789 -0.405 1.00 0.00 S ATOM 25 CE MET A 23 -4.680 -2.381 -0.409 1.00 0.00 C ATOM 0 HA MET A 23 0.300 -4.201 -2.875 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.547 -5.638 -2.394 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.977 -5.077 -0.835 1.00 0.00 H new ATOM 0 HG2 MET A 23 -3.466 -4.138 -2.314 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.409 -5.097 -0.848 1.00 0.00 H new ATOM 0 HE1 MET A 23 -4.820 -1.377 -0.007 1.00 0.00 H new ATOM 0 HE2 MET A 23 -5.060 -2.420 -1.430 1.00 0.00 H new ATOM 0 HE3 MET A 23 -5.222 -3.098 0.208 1.00 0.00 H new ATOM 35 N LEU A 24 -2.077 -1.969 -3.357 1.00 0.00 N ATOM 36 CA LEU A 24 -2.864 -1.229 -4.360 1.00 0.00 C ATOM 37 C LEU A 24 -1.944 -0.537 -5.389 1.00 0.00 C ATOM 38 O LEU A 24 -2.241 -0.552 -6.584 1.00 0.00 O ATOM 39 CB LEU A 24 -3.840 -0.210 -3.683 1.00 0.00 C ATOM 40 CG LEU A 24 -3.224 1.042 -2.950 1.00 0.00 C ATOM 41 CD1 LEU A 24 -4.313 2.068 -2.574 1.00 0.00 C ATOM 42 CD2 LEU A 24 -2.394 0.660 -1.700 1.00 0.00 C ATOM 0 H LEU A 24 -2.151 -1.582 -2.416 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.476 -1.951 -4.900 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.522 0.156 -4.450 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.441 -0.758 -2.957 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.540 1.500 -3.665 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.853 2.918 -2.070 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.818 2.411 -3.477 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.039 1.601 -1.908 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.996 1.563 -1.238 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.031 0.138 -0.986 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.570 0.010 -1.995 1.00 0.00 H new ATOM 54 N LEU A 25 -0.802 0.024 -4.907 1.00 0.00 N ATOM 55 CA LEU A 25 0.213 0.669 -5.775 1.00 0.00 C ATOM 56 C LEU A 25 0.888 -0.379 -6.669 1.00 0.00 C ATOM 57 O LEU A 25 1.018 -0.168 -7.873 1.00 0.00 O ATOM 58 CB LEU A 25 1.298 1.430 -4.944 1.00 0.00 C ATOM 59 CG LEU A 25 0.970 2.900 -4.507 1.00 0.00 C ATOM 60 CD1 LEU A 25 0.696 3.797 -5.725 1.00 0.00 C ATOM 61 CD2 LEU A 25 -0.185 2.966 -3.490 1.00 0.00 C ATOM 0 H LEU A 25 -0.564 0.041 -3.915 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.307 1.401 -6.393 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.503 0.849 -4.045 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.218 1.449 -5.528 1.00 0.00 H new ATOM 0 HG LEU A 25 1.856 3.283 -4.001 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.472 4.809 -5.388 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.575 3.815 -6.369 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.154 3.404 -6.283 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.373 4.005 -3.220 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.084 2.538 -3.933 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.084 2.402 -2.597 1.00 0.00 H new ATOM 73 N ASN A 26 1.289 -1.500 -6.041 1.00 0.00 N ATOM 74 CA ASN A 26 2.026 -2.598 -6.709 1.00 0.00 C ATOM 75 C ASN A 26 1.183 -3.224 -7.828 1.00 0.00 C ATOM 76 O ASN A 26 1.652 -3.333 -8.970 1.00 0.00 O ATOM 77 CB ASN A 26 2.440 -3.686 -5.676 1.00 0.00 C ATOM 78 CG ASN A 26 3.514 -3.233 -4.677 1.00 0.00 C ATOM 79 OD1 ASN A 26 3.621 -2.054 -4.343 1.00 0.00 O ATOM 80 ND2 ASN A 26 4.302 -4.176 -4.173 1.00 0.00 N ATOM 0 H ASN A 26 1.112 -1.674 -5.052 1.00 0.00 H new ATOM 0 HA ASN A 26 2.927 -2.176 -7.154 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.555 -4.000 -5.123 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.807 -4.560 -6.214 1.00 0.00 H new ATOM 0 HD21 ASN A 26 5.019 -3.930 -3.490 1.00 0.00 H new ATOM 0 HD22 ASN A 26 4.190 -5.146 -4.469 1.00 0.00 H new ATOM 87 N GLN A 27 -0.062 -3.614 -7.478 1.00 0.00 N ATOM 88 CA GLN A 27 -1.025 -4.212 -8.417 1.00 0.00 C ATOM 89 C GLN A 27 -1.306 -3.269 -9.592 1.00 0.00 C ATOM 90 O GLN A 27 -1.119 -3.664 -10.736 1.00 0.00 O ATOM 91 CB GLN A 27 -2.348 -4.592 -7.693 1.00 0.00 C ATOM 92 CG GLN A 27 -2.241 -5.829 -6.772 1.00 0.00 C ATOM 93 CD GLN A 27 -1.991 -7.145 -7.520 1.00 0.00 C ATOM 94 OE1 GLN A 27 -2.591 -7.314 -8.699 1.00 0.00 O flip ATOM 95 NE2 GLN A 27 -1.306 -8.034 -7.016 1.00 0.00 N flip ATOM 0 H GLN A 27 -0.425 -3.520 -6.529 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.579 -5.125 -8.812 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.680 -3.740 -7.100 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.117 -4.778 -8.442 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.432 -5.669 -6.059 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.161 -5.920 -6.195 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.857 -7.882 -6.113 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.187 -8.923 -7.501 1.00 0.00 H new ATOM 104 N LEU A 28 -1.701 -2.013 -9.274 1.00 0.00 N ATOM 105 CA LEU A 28 -2.071 -0.989 -10.280 1.00 0.00 C ATOM 106 C LEU A 28 -0.911 -0.780 -11.271 1.00 0.00 C ATOM 107 O LEU A 28 -1.110 -0.874 -12.475 1.00 0.00 O ATOM 108 CB LEU A 28 -2.445 0.336 -9.538 1.00 0.00 C ATOM 109 CG LEU A 28 -3.293 1.404 -10.310 1.00 0.00 C ATOM 110 CD1 LEU A 28 -2.484 2.169 -11.348 1.00 0.00 C ATOM 111 CD2 LEU A 28 -4.559 0.786 -10.935 1.00 0.00 C ATOM 0 H LEU A 28 -1.772 -1.681 -8.312 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.935 -1.320 -10.856 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.991 0.068 -8.633 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.518 0.813 -9.221 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.608 2.132 -9.563 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.127 2.893 -11.849 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.663 2.691 -10.857 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.083 1.471 -12.083 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.119 1.559 -11.461 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.273 0.003 -11.638 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.181 0.358 -10.149 1.00 0.00 H new ATOM 123 N ARG A 29 0.292 -0.556 -10.726 1.00 0.00 N ATOM 124 CA ARG A 29 1.527 -0.319 -11.508 1.00 0.00 C ATOM 125 C ARG A 29 1.881 -1.522 -12.405 1.00 0.00 C ATOM 126 O ARG A 29 2.411 -1.346 -13.506 1.00 0.00 O ATOM 127 CB ARG A 29 2.686 -0.021 -10.518 1.00 0.00 C ATOM 128 CG ARG A 29 4.070 0.218 -11.159 1.00 0.00 C ATOM 129 CD ARG A 29 5.133 0.632 -10.129 1.00 0.00 C ATOM 130 NE ARG A 29 6.442 0.846 -10.766 1.00 0.00 N ATOM 131 CZ ARG A 29 7.498 1.452 -10.194 1.00 0.00 C ATOM 132 NH1 ARG A 29 7.440 1.894 -8.942 1.00 0.00 N ATOM 133 NH2 ARG A 29 8.602 1.630 -10.894 1.00 0.00 N ATOM 0 H ARG A 29 0.444 -0.533 -9.718 1.00 0.00 H new ATOM 0 HA ARG A 29 1.366 0.531 -12.171 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.421 0.859 -9.932 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.768 -0.856 -9.822 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.394 -0.691 -11.665 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.985 0.994 -11.920 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.818 1.546 -9.626 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.221 -0.139 -9.364 1.00 0.00 H new ATOM 0 HE ARG A 29 6.558 0.507 -11.721 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.585 1.776 -8.399 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.251 2.351 -8.524 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.650 1.309 -11.861 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.407 2.089 -10.468 1.00 0.00 H new ATOM 147 N GLU A 30 1.569 -2.730 -11.909 1.00 0.00 N ATOM 148 CA GLU A 30 1.859 -3.995 -12.604 1.00 0.00 C ATOM 149 C GLU A 30 0.889 -4.202 -13.792 1.00 0.00 C ATOM 150 O GLU A 30 1.295 -4.637 -14.870 1.00 0.00 O ATOM 151 CB GLU A 30 1.739 -5.182 -11.595 1.00 0.00 C ATOM 152 CG GLU A 30 2.470 -6.475 -12.014 1.00 0.00 C ATOM 153 CD GLU A 30 4.001 -6.304 -12.015 1.00 0.00 C ATOM 154 OE1 GLU A 30 4.602 -6.249 -10.918 1.00 0.00 O ATOM 155 OE2 GLU A 30 4.606 -6.213 -13.099 1.00 0.00 O ATOM 0 H GLU A 30 1.106 -2.857 -11.009 1.00 0.00 H new ATOM 0 HA GLU A 30 2.874 -3.956 -12.999 1.00 0.00 H new ATOM 0 HB2 GLU A 30 2.130 -4.859 -10.630 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.683 -5.411 -11.451 1.00 0.00 H new ATOM 0 HG2 GLU A 30 2.197 -7.282 -11.334 1.00 0.00 H new ATOM 0 HG3 GLU A 30 2.139 -6.771 -13.009 1.00 0.00 H new ATOM 162 N ILE A 31 -0.395 -3.853 -13.566 1.00 0.00 N ATOM 163 CA ILE A 31 -1.506 -4.182 -14.492 1.00 0.00 C ATOM 164 C ILE A 31 -1.822 -3.031 -15.472 1.00 0.00 C ATOM 165 O ILE A 31 -2.520 -3.244 -16.466 1.00 0.00 O ATOM 166 CB ILE A 31 -2.792 -4.612 -13.686 1.00 0.00 C ATOM 167 CG1 ILE A 31 -3.364 -3.430 -12.835 1.00 0.00 C ATOM 168 CG2 ILE A 31 -2.486 -5.854 -12.801 1.00 0.00 C ATOM 169 CD1 ILE A 31 -4.409 -3.820 -11.798 1.00 0.00 C ATOM 0 H ILE A 31 -0.693 -3.336 -12.739 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.177 -5.025 -15.100 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.564 -4.886 -14.405 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.536 -2.938 -12.325 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.803 -2.697 -13.511 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.383 -6.139 -12.251 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.170 -6.683 -13.434 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.690 -5.612 -12.097 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.741 -2.930 -11.263 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.261 -4.282 -12.296 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.974 -4.527 -11.091 1.00 0.00 H new ATOM 181 N THR A 32 -1.322 -1.816 -15.181 1.00 0.00 N ATOM 182 CA THR A 32 -1.381 -0.677 -16.123 1.00 0.00 C ATOM 183 C THR A 32 -0.057 -0.589 -16.886 1.00 0.00 C ATOM 184 O THR A 32 -0.032 -0.382 -18.106 1.00 0.00 O ATOM 185 CB THR A 32 -1.662 0.687 -15.395 1.00 0.00 C ATOM 186 OG1 THR A 32 -0.635 0.959 -14.419 1.00 0.00 O ATOM 187 CG2 THR A 32 -3.047 0.705 -14.717 1.00 0.00 C ATOM 0 H THR A 32 -0.869 -1.594 -14.295 1.00 0.00 H new ATOM 0 HA THR A 32 -2.209 -0.854 -16.809 1.00 0.00 H new ATOM 0 HB THR A 32 -1.653 1.466 -16.157 1.00 0.00 H new ATOM 0 HG1 THR A 32 -0.727 0.338 -13.666 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.199 1.666 -14.226 1.00 0.00 H new ATOM 0 HG22 THR A 32 -3.822 0.555 -15.469 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.100 -0.093 -13.976 1.00 0.00 H new ATOM 195 N GLY A 33 1.042 -0.761 -16.129 1.00 0.00 N ATOM 196 CA GLY A 33 2.406 -0.658 -16.651 1.00 0.00 C ATOM 197 C GLY A 33 3.016 0.712 -16.379 1.00 0.00 C ATOM 198 O GLY A 33 4.204 0.934 -16.661 1.00 0.00 O ATOM 0 H GLY A 33 1.002 -0.976 -15.133 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.028 -1.429 -16.197 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.399 -0.846 -17.725 1.00 0.00 H new ATOM 202 N ILE A 34 2.194 1.623 -15.807 1.00 0.00 N ATOM 203 CA ILE A 34 2.597 2.998 -15.487 1.00 0.00 C ATOM 204 C ILE A 34 3.493 2.991 -14.239 1.00 0.00 C ATOM 205 O ILE A 34 3.082 2.516 -13.180 1.00 0.00 O ATOM 206 CB ILE A 34 1.344 3.928 -15.244 1.00 0.00 C ATOM 207 CG1 ILE A 34 0.366 3.869 -16.464 1.00 0.00 C ATOM 208 CG2 ILE A 34 1.779 5.391 -14.945 1.00 0.00 C ATOM 209 CD1 ILE A 34 -0.961 4.579 -16.261 1.00 0.00 C ATOM 0 H ILE A 34 1.227 1.415 -15.556 1.00 0.00 H new ATOM 0 HA ILE A 34 3.148 3.399 -16.338 1.00 0.00 H new ATOM 0 HB ILE A 34 0.814 3.556 -14.367 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.864 4.304 -17.330 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.168 2.824 -16.701 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.895 6.007 -14.782 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.404 5.410 -14.052 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.344 5.783 -15.791 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.567 4.481 -17.161 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.488 4.131 -15.418 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.781 5.635 -16.057 1.00 0.00 H new ATOM 221 N GLN A 35 4.728 3.487 -14.393 1.00 0.00 N ATOM 222 CA GLN A 35 5.708 3.582 -13.301 1.00 0.00 C ATOM 223 C GLN A 35 5.537 4.893 -12.505 1.00 0.00 C ATOM 224 O GLN A 35 6.044 5.002 -11.387 1.00 0.00 O ATOM 225 CB GLN A 35 7.145 3.485 -13.878 1.00 0.00 C ATOM 226 CG GLN A 35 7.399 2.260 -14.781 1.00 0.00 C ATOM 227 CD GLN A 35 7.138 0.919 -14.087 1.00 0.00 C ATOM 228 OE1 GLN A 35 8.030 0.351 -13.457 1.00 0.00 O ATOM 229 NE2 GLN A 35 5.916 0.406 -14.186 1.00 0.00 N ATOM 0 H GLN A 35 5.078 3.836 -15.285 1.00 0.00 H new ATOM 0 HA GLN A 35 5.537 2.753 -12.614 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.354 4.389 -14.450 1.00 0.00 H new ATOM 0 HB3 GLN A 35 7.853 3.461 -13.050 1.00 0.00 H new ATOM 0 HG2 GLN A 35 6.763 2.332 -15.664 1.00 0.00 H new ATOM 0 HG3 GLN A 35 8.432 2.284 -15.129 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.197 0.900 -14.715 1.00 0.00 H new ATOM 0 HE22 GLN A 35 5.697 -0.481 -13.733 1.00 0.00 H new ATOM 238 N ASP A 36 4.828 5.878 -13.105 1.00 0.00 N ATOM 239 CA ASP A 36 4.601 7.211 -12.497 1.00 0.00 C ATOM 240 C ASP A 36 3.638 7.092 -11.294 1.00 0.00 C ATOM 241 O ASP A 36 2.440 6.856 -11.509 1.00 0.00 O ATOM 242 CB ASP A 36 4.015 8.206 -13.543 1.00 0.00 C ATOM 243 CG ASP A 36 4.918 8.384 -14.772 1.00 0.00 C ATOM 244 OD1 ASP A 36 6.001 8.991 -14.644 1.00 0.00 O ATOM 245 OD2 ASP A 36 4.560 7.896 -15.864 1.00 0.00 O ATOM 0 H ASP A 36 4.397 5.771 -14.024 1.00 0.00 H new ATOM 0 HA ASP A 36 5.562 7.594 -12.153 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.037 7.851 -13.866 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.861 9.175 -13.068 1.00 0.00 H new ATOM 250 N PRO A 37 4.136 7.273 -10.011 1.00 0.00 N ATOM 251 CA PRO A 37 3.317 7.075 -8.782 1.00 0.00 C ATOM 252 C PRO A 37 2.105 8.030 -8.696 1.00 0.00 C ATOM 253 O PRO A 37 1.101 7.686 -8.062 1.00 0.00 O ATOM 254 CB PRO A 37 4.321 7.305 -7.619 1.00 0.00 C ATOM 255 CG PRO A 37 5.408 8.149 -8.225 1.00 0.00 C ATOM 256 CD PRO A 37 5.524 7.692 -9.666 1.00 0.00 C ATOM 0 HA PRO A 37 2.863 6.084 -8.759 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.846 7.812 -6.779 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.715 6.361 -7.241 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.159 9.209 -8.169 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.350 8.015 -7.694 1.00 0.00 H new ATOM 0 HD2 PRO A 37 5.874 8.495 -10.315 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.230 6.868 -9.770 1.00 0.00 H new ATOM 264 N SER A 38 2.205 9.205 -9.366 1.00 0.00 N ATOM 265 CA SER A 38 1.110 10.196 -9.416 1.00 0.00 C ATOM 266 C SER A 38 -0.162 9.567 -10.017 1.00 0.00 C ATOM 267 O SER A 38 -1.204 9.579 -9.379 1.00 0.00 O ATOM 268 CB SER A 38 1.528 11.437 -10.237 1.00 0.00 C ATOM 269 OG SER A 38 2.680 12.056 -9.684 1.00 0.00 O ATOM 0 H SER A 38 3.039 9.487 -9.881 1.00 0.00 H new ATOM 0 HA SER A 38 0.896 10.513 -8.395 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.729 11.143 -11.267 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.706 12.152 -10.264 1.00 0.00 H new ATOM 0 HG SER A 38 2.923 12.837 -10.224 1.00 0.00 H new ATOM 275 N PHE A 39 -0.015 8.935 -11.204 1.00 0.00 N ATOM 276 CA PHE A 39 -1.136 8.309 -11.949 1.00 0.00 C ATOM 277 C PHE A 39 -1.794 7.185 -11.133 1.00 0.00 C ATOM 278 O PHE A 39 -3.022 7.021 -11.169 1.00 0.00 O ATOM 279 CB PHE A 39 -0.646 7.753 -13.323 1.00 0.00 C ATOM 280 CG PHE A 39 -0.398 8.818 -14.397 1.00 0.00 C ATOM 281 CD1 PHE A 39 0.312 9.994 -14.114 1.00 0.00 C ATOM 282 CD2 PHE A 39 -0.881 8.641 -15.699 1.00 0.00 C ATOM 283 CE1 PHE A 39 0.524 10.953 -15.092 1.00 0.00 C ATOM 284 CE2 PHE A 39 -0.667 9.599 -16.673 1.00 0.00 C ATOM 285 CZ PHE A 39 0.039 10.751 -16.369 1.00 0.00 C ATOM 0 H PHE A 39 0.885 8.844 -11.675 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.882 9.084 -12.127 1.00 0.00 H new ATOM 0 HB2 PHE A 39 0.277 7.195 -13.165 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -1.386 7.045 -13.697 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.699 10.155 -13.119 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.429 7.744 -15.946 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.067 11.856 -14.856 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -1.051 9.449 -17.671 1.00 0.00 H new ATOM 0 HZ PHE A 39 0.211 11.494 -17.134 1.00 0.00 H new ATOM 295 N LEU A 40 -0.950 6.449 -10.385 1.00 0.00 N ATOM 296 CA LEU A 40 -1.371 5.273 -9.615 1.00 0.00 C ATOM 297 C LEU A 40 -2.281 5.717 -8.453 1.00 0.00 C ATOM 298 O LEU A 40 -3.444 5.297 -8.365 1.00 0.00 O ATOM 299 CB LEU A 40 -0.131 4.490 -9.078 1.00 0.00 C ATOM 300 CG LEU A 40 1.080 4.292 -10.055 1.00 0.00 C ATOM 301 CD1 LEU A 40 2.195 3.449 -9.403 1.00 0.00 C ATOM 302 CD2 LEU A 40 0.655 3.692 -11.413 1.00 0.00 C ATOM 0 H LEU A 40 0.045 6.658 -10.300 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.930 4.603 -10.268 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.234 5.006 -8.190 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -0.469 3.505 -8.757 1.00 0.00 H new ATOM 0 HG LEU A 40 1.479 5.286 -10.259 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.020 3.330 -10.106 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.553 3.952 -8.505 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.801 2.468 -9.137 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.532 3.576 -12.050 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.193 2.718 -11.252 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.060 4.357 -11.897 1.00 0.00 H new ATOM 314 N HIS A 41 -1.744 6.625 -7.606 1.00 0.00 N ATOM 315 CA HIS A 41 -2.480 7.189 -6.456 1.00 0.00 C ATOM 316 C HIS A 41 -3.756 7.925 -6.919 1.00 0.00 C ATOM 317 O HIS A 41 -4.823 7.658 -6.389 1.00 0.00 O ATOM 318 CB HIS A 41 -1.598 8.155 -5.616 1.00 0.00 C ATOM 319 CG HIS A 41 -0.503 7.513 -4.797 1.00 0.00 C ATOM 320 ND1 HIS A 41 0.831 7.389 -5.013 1.00 0.00 N flip ATOM 321 CD2 HIS A 41 -0.735 6.940 -3.568 1.00 0.00 C flip ATOM 322 CE1 HIS A 41 1.362 6.761 -3.921 1.00 0.00 C flip ATOM 323 NE2 HIS A 41 0.404 6.504 -3.064 1.00 0.00 N flip ATOM 0 H HIS A 41 -0.794 6.984 -7.701 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.761 6.347 -5.824 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -1.142 8.878 -6.292 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -2.247 8.714 -4.942 1.00 0.00 H new ATOM 0 HD1 HIS A 41 1.342 7.705 -5.837 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -1.700 6.859 -3.090 1.00 0.00 H new ATOM 0 HE1 HIS A 41 2.405 6.516 -3.786 1.00 0.00 H new ATOM 332 N GLU A 42 -3.621 8.834 -7.916 1.00 0.00 N ATOM 333 CA GLU A 42 -4.742 9.680 -8.418 1.00 0.00 C ATOM 334 C GLU A 42 -5.936 8.828 -8.898 1.00 0.00 C ATOM 335 O GLU A 42 -7.095 9.192 -8.648 1.00 0.00 O ATOM 336 CB GLU A 42 -4.264 10.629 -9.565 1.00 0.00 C ATOM 337 CG GLU A 42 -3.322 11.772 -9.118 1.00 0.00 C ATOM 338 CD GLU A 42 -3.953 12.689 -8.058 1.00 0.00 C ATOM 339 OE1 GLU A 42 -4.785 13.543 -8.427 1.00 0.00 O ATOM 340 OE2 GLU A 42 -3.642 12.540 -6.856 1.00 0.00 O ATOM 0 H GLU A 42 -2.737 9.004 -8.396 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.079 10.288 -7.578 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.753 10.032 -10.321 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.140 11.067 -10.043 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.403 11.343 -8.719 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -3.044 12.368 -9.987 1.00 0.00 H new ATOM 347 N ALA A 43 -5.634 7.704 -9.584 1.00 0.00 N ATOM 348 CA ALA A 43 -6.662 6.746 -10.033 1.00 0.00 C ATOM 349 C ALA A 43 -7.336 6.057 -8.827 1.00 0.00 C ATOM 350 O ALA A 43 -8.562 5.924 -8.790 1.00 0.00 O ATOM 351 CB ALA A 43 -6.047 5.714 -10.994 1.00 0.00 C ATOM 0 H ALA A 43 -4.682 7.439 -9.838 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.435 7.294 -10.573 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.817 5.014 -11.317 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -5.635 6.227 -11.863 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -5.253 5.170 -10.483 1.00 0.00 H new ATOM 357 N LEU A 44 -6.509 5.662 -7.832 1.00 0.00 N ATOM 358 CA LEU A 44 -6.976 5.025 -6.570 1.00 0.00 C ATOM 359 C LEU A 44 -7.746 6.024 -5.669 1.00 0.00 C ATOM 360 O LEU A 44 -8.543 5.608 -4.830 1.00 0.00 O ATOM 361 CB LEU A 44 -5.764 4.382 -5.805 1.00 0.00 C ATOM 362 CG LEU A 44 -5.398 2.897 -6.186 1.00 0.00 C ATOM 363 CD1 LEU A 44 -6.486 1.909 -5.714 1.00 0.00 C ATOM 364 CD2 LEU A 44 -5.148 2.737 -7.685 1.00 0.00 C ATOM 0 H LEU A 44 -5.496 5.774 -7.878 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.678 4.234 -6.833 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -4.885 5.004 -5.975 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -5.978 4.417 -4.737 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.470 2.660 -5.666 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -6.202 0.894 -5.993 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -6.590 1.972 -4.631 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.436 2.162 -6.185 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.899 1.699 -7.904 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -6.046 3.019 -8.236 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.321 3.380 -7.987 1.00 0.00 H new ATOM 376 N LYS A 45 -7.492 7.337 -5.842 1.00 0.00 N ATOM 377 CA LYS A 45 -8.189 8.399 -5.083 1.00 0.00 C ATOM 378 C LYS A 45 -9.591 8.615 -5.671 1.00 0.00 C ATOM 379 O LYS A 45 -10.583 8.660 -4.935 1.00 0.00 O ATOM 380 CB LYS A 45 -7.357 9.736 -5.079 1.00 0.00 C ATOM 381 CG LYS A 45 -6.511 10.041 -3.800 1.00 0.00 C ATOM 382 CD LYS A 45 -5.179 9.245 -3.675 1.00 0.00 C ATOM 383 CE LYS A 45 -5.349 7.787 -3.207 1.00 0.00 C ATOM 384 NZ LYS A 45 -5.903 7.697 -1.836 1.00 0.00 N ATOM 0 H LYS A 45 -6.804 7.691 -6.506 1.00 0.00 H new ATOM 0 HA LYS A 45 -8.289 8.083 -4.045 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.683 9.718 -5.935 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.047 10.565 -5.234 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.281 11.106 -3.783 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.123 9.833 -2.922 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.677 9.247 -4.643 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -4.524 9.764 -2.975 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.008 7.261 -3.898 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -4.383 7.282 -3.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.811 6.721 -1.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.380 8.340 -1.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.907 7.967 -1.849 1.00 0.00 H new ATOM 398 N ALA A 46 -9.636 8.737 -7.009 1.00 0.00 N ATOM 399 CA ALA A 46 -10.876 8.953 -7.777 1.00 0.00 C ATOM 400 C ALA A 46 -11.838 7.757 -7.619 1.00 0.00 C ATOM 401 O ALA A 46 -13.058 7.928 -7.523 1.00 0.00 O ATOM 402 CB ALA A 46 -10.529 9.180 -9.260 1.00 0.00 C ATOM 0 H ALA A 46 -8.803 8.688 -7.595 1.00 0.00 H new ATOM 0 HA ALA A 46 -11.382 9.837 -7.389 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -11.446 9.340 -9.828 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -9.887 10.056 -9.354 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -10.008 8.305 -9.650 1.00 0.00 H new ATOM 408 N SER A 47 -11.253 6.547 -7.569 1.00 0.00 N ATOM 409 CA SER A 47 -11.997 5.282 -7.426 1.00 0.00 C ATOM 410 C SER A 47 -12.202 4.897 -5.940 1.00 0.00 C ATOM 411 O SER A 47 -12.841 3.881 -5.653 1.00 0.00 O ATOM 412 CB SER A 47 -11.236 4.178 -8.179 1.00 0.00 C ATOM 413 OG SER A 47 -11.041 4.539 -9.535 1.00 0.00 O ATOM 0 H SER A 47 -10.243 6.418 -7.627 1.00 0.00 H new ATOM 0 HA SER A 47 -12.992 5.407 -7.854 1.00 0.00 H new ATOM 0 HB2 SER A 47 -10.272 4.004 -7.702 1.00 0.00 H new ATOM 0 HB3 SER A 47 -11.793 3.243 -8.123 1.00 0.00 H new ATOM 0 HG SER A 47 -10.208 5.048 -9.622 1.00 0.00 H new ATOM 419 N ASN A 48 -11.629 5.708 -5.012 1.00 0.00 N ATOM 420 CA ASN A 48 -11.780 5.549 -3.536 1.00 0.00 C ATOM 421 C ASN A 48 -11.164 4.226 -3.017 1.00 0.00 C ATOM 422 O ASN A 48 -11.508 3.750 -1.924 1.00 0.00 O ATOM 423 CB ASN A 48 -13.276 5.692 -3.092 1.00 0.00 C ATOM 424 CG ASN A 48 -13.885 7.090 -3.288 1.00 0.00 C ATOM 425 OD1 ASN A 48 -13.555 7.774 -4.380 1.00 0.00 O flip ATOM 426 ND2 ASN A 48 -14.702 7.539 -2.479 1.00 0.00 N flip ATOM 0 H ASN A 48 -11.041 6.501 -5.268 1.00 0.00 H new ATOM 0 HA ASN A 48 -11.216 6.361 -3.077 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -13.874 4.971 -3.649 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -13.353 5.424 -2.038 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -14.944 7.001 -1.647 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -15.135 8.448 -2.643 1.00 0.00 H new ATOM 433 N GLY A 49 -10.223 3.656 -3.798 1.00 0.00 N ATOM 434 CA GLY A 49 -9.525 2.419 -3.440 1.00 0.00 C ATOM 435 C GLY A 49 -9.861 1.251 -4.361 1.00 0.00 C ATOM 436 O GLY A 49 -9.220 0.197 -4.272 1.00 0.00 O ATOM 0 H GLY A 49 -9.931 4.046 -4.694 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.450 2.596 -3.466 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.779 2.150 -2.415 1.00 0.00 H new ATOM 440 N ASP A 50 -10.860 1.431 -5.251 1.00 0.00 N ATOM 441 CA ASP A 50 -11.292 0.379 -6.188 1.00 0.00 C ATOM 442 C ASP A 50 -10.294 0.257 -7.364 1.00 0.00 C ATOM 443 O ASP A 50 -10.202 1.164 -8.214 1.00 0.00 O ATOM 444 CB ASP A 50 -12.728 0.668 -6.698 1.00 0.00 C ATOM 445 CG ASP A 50 -13.328 -0.514 -7.474 1.00 0.00 C ATOM 446 OD1 ASP A 50 -13.078 -0.634 -8.688 1.00 0.00 O ATOM 447 OD2 ASP A 50 -14.021 -1.355 -6.862 1.00 0.00 O ATOM 0 H ASP A 50 -11.384 2.302 -5.338 1.00 0.00 H new ATOM 0 HA ASP A 50 -11.306 -0.575 -5.662 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -13.370 0.904 -5.850 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -12.711 1.549 -7.340 1.00 0.00 H new ATOM 452 N ILE A 51 -9.576 -0.875 -7.409 1.00 0.00 N ATOM 453 CA ILE A 51 -8.490 -1.105 -8.377 1.00 0.00 C ATOM 454 C ILE A 51 -9.033 -1.176 -9.829 1.00 0.00 C ATOM 455 O ILE A 51 -8.380 -0.715 -10.759 1.00 0.00 O ATOM 456 CB ILE A 51 -7.679 -2.419 -8.024 1.00 0.00 C ATOM 457 CG1 ILE A 51 -6.301 -2.465 -8.772 1.00 0.00 C ATOM 458 CG2 ILE A 51 -8.506 -3.700 -8.294 1.00 0.00 C ATOM 459 CD1 ILE A 51 -5.225 -1.605 -8.128 1.00 0.00 C ATOM 0 H ILE A 51 -9.731 -1.659 -6.775 1.00 0.00 H new ATOM 0 HA ILE A 51 -7.810 -0.255 -8.311 1.00 0.00 H new ATOM 0 HB ILE A 51 -7.474 -2.386 -6.954 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -5.953 -3.497 -8.811 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -6.446 -2.139 -9.802 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -7.912 -4.577 -8.038 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -9.410 -3.684 -7.686 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -8.779 -3.741 -9.348 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -4.301 -1.688 -8.701 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -5.551 -0.565 -8.114 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -5.050 -1.945 -7.107 1.00 0.00 H new ATOM 471 N THR A 52 -10.251 -1.729 -9.982 1.00 0.00 N ATOM 472 CA THR A 52 -10.869 -2.002 -11.291 1.00 0.00 C ATOM 473 C THR A 52 -11.185 -0.691 -12.032 1.00 0.00 C ATOM 474 O THR A 52 -10.824 -0.522 -13.212 1.00 0.00 O ATOM 475 CB THR A 52 -12.172 -2.843 -11.101 1.00 0.00 C ATOM 476 OG1 THR A 52 -11.871 -4.024 -10.330 1.00 0.00 O ATOM 477 CG2 THR A 52 -12.827 -3.240 -12.439 1.00 0.00 C ATOM 0 H THR A 52 -10.838 -2.001 -9.193 1.00 0.00 H new ATOM 0 HA THR A 52 -10.162 -2.571 -11.894 1.00 0.00 H new ATOM 0 HB THR A 52 -12.891 -2.217 -10.572 1.00 0.00 H new ATOM 0 HG1 THR A 52 -12.688 -4.552 -10.208 1.00 0.00 H new ATOM 0 HG21 THR A 52 -13.728 -3.822 -12.245 1.00 0.00 H new ATOM 0 HG22 THR A 52 -13.090 -2.341 -12.996 1.00 0.00 H new ATOM 0 HG23 THR A 52 -12.127 -3.838 -13.023 1.00 0.00 H new ATOM 485 N GLN A 53 -11.859 0.231 -11.312 1.00 0.00 N ATOM 486 CA GLN A 53 -12.191 1.561 -11.830 1.00 0.00 C ATOM 487 C GLN A 53 -10.915 2.359 -12.096 1.00 0.00 C ATOM 488 O GLN A 53 -10.825 3.023 -13.116 1.00 0.00 O ATOM 489 CB GLN A 53 -13.132 2.323 -10.852 1.00 0.00 C ATOM 490 CG GLN A 53 -14.530 1.696 -10.672 1.00 0.00 C ATOM 491 CD GLN A 53 -15.325 1.629 -11.973 1.00 0.00 C ATOM 492 OE1 GLN A 53 -16.048 2.561 -12.328 1.00 0.00 O ATOM 493 NE2 GLN A 53 -15.194 0.535 -12.706 1.00 0.00 N ATOM 0 H GLN A 53 -12.184 0.068 -10.359 1.00 0.00 H new ATOM 0 HA GLN A 53 -12.724 1.439 -12.773 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -12.648 2.381 -9.877 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -13.252 3.346 -11.210 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -14.422 0.690 -10.267 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -15.091 2.276 -9.939 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -14.589 -0.222 -12.389 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -15.698 0.449 -13.588 1.00 0.00 H new ATOM 502 N ALA A 54 -9.926 2.232 -11.187 1.00 0.00 N ATOM 503 CA ALA A 54 -8.624 2.912 -11.314 1.00 0.00 C ATOM 504 C ALA A 54 -7.940 2.623 -12.672 1.00 0.00 C ATOM 505 O ALA A 54 -7.585 3.560 -13.410 1.00 0.00 O ATOM 506 CB ALA A 54 -7.729 2.494 -10.150 1.00 0.00 C ATOM 0 H ALA A 54 -10.009 1.657 -10.348 1.00 0.00 H new ATOM 0 HA ALA A 54 -8.793 3.988 -11.280 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.764 2.993 -10.236 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -8.201 2.776 -9.209 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -7.583 1.414 -10.173 1.00 0.00 H new ATOM 512 N VAL A 55 -7.802 1.318 -13.006 1.00 0.00 N ATOM 513 CA VAL A 55 -7.186 0.872 -14.277 1.00 0.00 C ATOM 514 C VAL A 55 -8.028 1.342 -15.476 1.00 0.00 C ATOM 515 O VAL A 55 -7.477 1.836 -16.460 1.00 0.00 O ATOM 516 CB VAL A 55 -7.027 -0.693 -14.362 1.00 0.00 C ATOM 517 CG1 VAL A 55 -6.276 -1.135 -15.647 1.00 0.00 C ATOM 518 CG2 VAL A 55 -6.334 -1.248 -13.117 1.00 0.00 C ATOM 0 H VAL A 55 -8.111 0.552 -12.408 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.192 1.318 -14.306 1.00 0.00 H new ATOM 0 HB VAL A 55 -8.033 -1.109 -14.411 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -6.190 -2.221 -15.663 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -6.830 -0.802 -16.525 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -5.280 -0.692 -15.657 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.239 -2.330 -13.205 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.343 -0.803 -13.023 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.925 -1.007 -12.234 1.00 0.00 H new ATOM 528 N SER A 56 -9.363 1.186 -15.351 1.00 0.00 N ATOM 529 CA SER A 56 -10.330 1.528 -16.412 1.00 0.00 C ATOM 530 C SER A 56 -10.221 3.018 -16.808 1.00 0.00 C ATOM 531 O SER A 56 -10.173 3.354 -17.997 1.00 0.00 O ATOM 532 CB SER A 56 -11.766 1.192 -15.941 1.00 0.00 C ATOM 533 OG SER A 56 -12.720 1.376 -16.980 1.00 0.00 O ATOM 0 H SER A 56 -9.801 0.817 -14.507 1.00 0.00 H new ATOM 0 HA SER A 56 -10.097 0.934 -17.296 1.00 0.00 H new ATOM 0 HB2 SER A 56 -11.802 0.160 -15.593 1.00 0.00 H new ATOM 0 HB3 SER A 56 -12.027 1.824 -15.092 1.00 0.00 H new ATOM 0 HG SER A 56 -13.614 1.153 -16.646 1.00 0.00 H new ATOM 539 N LEU A 57 -10.109 3.880 -15.785 1.00 0.00 N ATOM 540 CA LEU A 57 -10.061 5.343 -15.954 1.00 0.00 C ATOM 541 C LEU A 57 -8.695 5.789 -16.509 1.00 0.00 C ATOM 542 O LEU A 57 -8.616 6.799 -17.217 1.00 0.00 O ATOM 543 CB LEU A 57 -10.390 6.036 -14.601 1.00 0.00 C ATOM 544 CG LEU A 57 -11.837 5.770 -14.047 1.00 0.00 C ATOM 545 CD1 LEU A 57 -12.019 6.310 -12.612 1.00 0.00 C ATOM 546 CD2 LEU A 57 -12.923 6.336 -14.992 1.00 0.00 C ATOM 0 H LEU A 57 -10.049 3.581 -14.812 1.00 0.00 H new ATOM 0 HA LEU A 57 -10.812 5.644 -16.684 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -9.667 5.705 -13.856 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -10.256 7.111 -14.720 1.00 0.00 H new ATOM 0 HG LEU A 57 -11.960 4.688 -14.006 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -13.034 6.103 -12.271 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -11.307 5.822 -11.947 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -11.846 7.386 -12.603 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -13.910 6.133 -14.576 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -12.788 7.412 -15.098 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -12.837 5.862 -15.970 1.00 0.00 H new ATOM 558 N LEU A 58 -7.623 5.035 -16.181 1.00 0.00 N ATOM 559 CA LEU A 58 -6.280 5.282 -16.749 1.00 0.00 C ATOM 560 C LEU A 58 -6.197 4.864 -18.229 1.00 0.00 C ATOM 561 O LEU A 58 -5.602 5.574 -19.032 1.00 0.00 O ATOM 562 CB LEU A 58 -5.177 4.574 -15.921 1.00 0.00 C ATOM 563 CG LEU A 58 -4.869 5.209 -14.530 1.00 0.00 C ATOM 564 CD1 LEU A 58 -3.858 4.361 -13.742 1.00 0.00 C ATOM 565 CD2 LEU A 58 -4.365 6.669 -14.662 1.00 0.00 C ATOM 0 H LEU A 58 -7.662 4.253 -15.528 1.00 0.00 H new ATOM 0 HA LEU A 58 -6.109 6.357 -16.698 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -5.471 3.535 -15.770 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.258 4.563 -16.507 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.807 5.229 -13.976 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -3.664 4.830 -12.777 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -4.265 3.362 -13.585 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -2.927 4.289 -14.304 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -4.162 7.075 -13.671 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -3.451 6.686 -15.255 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.127 7.274 -15.153 1.00 0.00 H new ATOM 577 N THR A 59 -6.807 3.723 -18.577 1.00 0.00 N ATOM 578 CA THR A 59 -6.774 3.182 -19.955 1.00 0.00 C ATOM 579 C THR A 59 -7.816 3.877 -20.866 1.00 0.00 C ATOM 580 O THR A 59 -7.778 3.717 -22.091 1.00 0.00 O ATOM 581 CB THR A 59 -6.996 1.628 -19.961 1.00 0.00 C ATOM 582 OG1 THR A 59 -8.247 1.300 -19.338 1.00 0.00 O ATOM 583 CG2 THR A 59 -5.855 0.875 -19.237 1.00 0.00 C ATOM 0 H THR A 59 -7.335 3.148 -17.921 1.00 0.00 H new ATOM 0 HA THR A 59 -5.782 3.390 -20.356 1.00 0.00 H new ATOM 0 HB THR A 59 -7.005 1.312 -21.004 1.00 0.00 H new ATOM 0 HG1 THR A 59 -8.162 1.391 -18.366 1.00 0.00 H new ATOM 0 HG21 THR A 59 -6.051 -0.197 -19.266 1.00 0.00 H new ATOM 0 HG22 THR A 59 -4.908 1.084 -19.734 1.00 0.00 H new ATOM 0 HG23 THR A 59 -5.801 1.206 -18.200 1.00 0.00 H new ATOM 1203 N ASP A 101 -28.501 -4.468 7.429 1.00 0.00 N ATOM 1204 CA ASP A 101 -28.585 -3.037 7.740 1.00 0.00 C ATOM 1205 C ASP A 101 -27.406 -2.328 7.067 1.00 0.00 C ATOM 1206 O ASP A 101 -27.591 -1.635 6.066 1.00 0.00 O ATOM 1207 CB ASP A 101 -28.580 -2.824 9.283 1.00 0.00 C ATOM 1208 CG ASP A 101 -28.570 -1.340 9.698 1.00 0.00 C ATOM 1209 OD1 ASP A 101 -29.640 -0.697 9.680 1.00 0.00 O ATOM 1210 OD2 ASP A 101 -27.488 -0.808 10.031 1.00 0.00 O ATOM 0 HA ASP A 101 -29.516 -2.616 7.360 1.00 0.00 H new ATOM 0 HB2 ASP A 101 -29.458 -3.307 9.711 1.00 0.00 H new ATOM 0 HB3 ASP A 101 -27.706 -3.318 9.707 1.00 0.00 H new ATOM 1215 N LEU A 102 -26.181 -2.543 7.611 1.00 0.00 N ATOM 1216 CA LEU A 102 -24.924 -2.016 7.020 1.00 0.00 C ATOM 1217 C LEU A 102 -24.690 -2.626 5.631 1.00 0.00 C ATOM 1218 O LEU A 102 -24.140 -1.972 4.745 1.00 0.00 O ATOM 1219 CB LEU A 102 -23.680 -2.210 7.984 1.00 0.00 C ATOM 1220 CG LEU A 102 -23.096 -3.663 8.304 1.00 0.00 C ATOM 1221 CD1 LEU A 102 -24.183 -4.683 8.707 1.00 0.00 C ATOM 1222 CD2 LEU A 102 -22.185 -4.211 7.178 1.00 0.00 C ATOM 0 H LEU A 102 -26.037 -3.082 8.465 1.00 0.00 H new ATOM 0 HA LEU A 102 -25.036 -0.939 6.896 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -22.861 -1.623 7.568 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -23.944 -1.756 8.939 1.00 0.00 H new ATOM 0 HG LEU A 102 -22.463 -3.524 9.181 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -23.719 -5.648 8.910 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -24.698 -4.332 9.602 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -24.901 -4.790 7.894 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -21.820 -5.200 7.454 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -22.754 -4.280 6.251 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -21.339 -3.539 7.035 1.00 0.00 H new ATOM 1234 N GLN A 103 -25.143 -3.886 5.465 1.00 0.00 N ATOM 1235 CA GLN A 103 -25.015 -4.621 4.201 1.00 0.00 C ATOM 1236 C GLN A 103 -25.800 -3.907 3.107 1.00 0.00 C ATOM 1237 O GLN A 103 -25.223 -3.495 2.111 1.00 0.00 O ATOM 1238 CB GLN A 103 -25.528 -6.072 4.337 1.00 0.00 C ATOM 1239 CG GLN A 103 -24.883 -6.882 5.465 1.00 0.00 C ATOM 1240 CD GLN A 103 -25.375 -8.330 5.545 1.00 0.00 C ATOM 1241 OE1 GLN A 103 -25.689 -8.964 4.533 1.00 0.00 O ATOM 1242 NE2 GLN A 103 -25.467 -8.852 6.752 1.00 0.00 N ATOM 0 H GLN A 103 -25.605 -4.416 6.204 1.00 0.00 H new ATOM 0 HA GLN A 103 -23.957 -4.655 3.939 1.00 0.00 H new ATOM 0 HB2 GLN A 103 -26.606 -6.047 4.498 1.00 0.00 H new ATOM 0 HB3 GLN A 103 -25.359 -6.591 3.394 1.00 0.00 H new ATOM 0 HG2 GLN A 103 -23.802 -6.883 5.327 1.00 0.00 H new ATOM 0 HG3 GLN A 103 -25.083 -6.387 6.415 1.00 0.00 H new ATOM 0 HE21 GLN A 103 -25.199 -8.301 7.568 1.00 0.00 H new ATOM 0 HE22 GLN A 103 -25.806 -9.807 6.870 1.00 0.00 H new ATOM 1251 N ALA A 104 -27.107 -3.715 3.354 1.00 0.00 N ATOM 1252 CA ALA A 104 -28.021 -3.112 2.382 1.00 0.00 C ATOM 1253 C ALA A 104 -27.662 -1.638 2.111 1.00 0.00 C ATOM 1254 O ALA A 104 -27.826 -1.168 0.994 1.00 0.00 O ATOM 1255 CB ALA A 104 -29.463 -3.252 2.875 1.00 0.00 C ATOM 0 H ALA A 104 -27.554 -3.975 4.233 1.00 0.00 H new ATOM 0 HA ALA A 104 -27.922 -3.642 1.435 1.00 0.00 H new ATOM 0 HB1 ALA A 104 -30.141 -2.802 2.149 1.00 0.00 H new ATOM 0 HB2 ALA A 104 -29.706 -4.308 2.993 1.00 0.00 H new ATOM 0 HB3 ALA A 104 -29.570 -2.746 3.834 1.00 0.00 H new ATOM 1261 N ALA A 105 -27.153 -0.941 3.150 1.00 0.00 N ATOM 1262 CA ALA A 105 -26.743 0.473 3.057 1.00 0.00 C ATOM 1263 C ALA A 105 -25.564 0.657 2.080 1.00 0.00 C ATOM 1264 O ALA A 105 -25.689 1.366 1.068 1.00 0.00 O ATOM 1265 CB ALA A 105 -26.381 1.013 4.453 1.00 0.00 C ATOM 0 H ALA A 105 -27.016 -1.345 4.076 1.00 0.00 H new ATOM 0 HA ALA A 105 -27.585 1.043 2.665 1.00 0.00 H new ATOM 0 HB1 ALA A 105 -26.080 2.057 4.372 1.00 0.00 H new ATOM 0 HB2 ALA A 105 -27.248 0.935 5.109 1.00 0.00 H new ATOM 0 HB3 ALA A 105 -25.559 0.429 4.867 1.00 0.00 H new ATOM 1271 N ILE A 106 -24.441 -0.021 2.386 1.00 0.00 N ATOM 1272 CA ILE A 106 -23.185 0.091 1.614 1.00 0.00 C ATOM 1273 C ILE A 106 -23.347 -0.532 0.212 1.00 0.00 C ATOM 1274 O ILE A 106 -22.879 0.037 -0.777 1.00 0.00 O ATOM 1275 CB ILE A 106 -21.985 -0.594 2.383 1.00 0.00 C ATOM 1276 CG1 ILE A 106 -21.777 0.062 3.795 1.00 0.00 C ATOM 1277 CG2 ILE A 106 -20.666 -0.561 1.555 1.00 0.00 C ATOM 1278 CD1 ILE A 106 -21.417 1.547 3.781 1.00 0.00 C ATOM 0 H ILE A 106 -24.378 -0.663 3.176 1.00 0.00 H new ATOM 0 HA ILE A 106 -22.958 1.151 1.498 1.00 0.00 H new ATOM 0 HB ILE A 106 -22.250 -1.642 2.526 1.00 0.00 H new ATOM 0 HG12 ILE A 106 -22.691 -0.068 4.375 1.00 0.00 H new ATOM 0 HG13 ILE A 106 -20.989 -0.481 4.316 1.00 0.00 H new ATOM 0 HG21 ILE A 106 -19.869 -1.042 2.121 1.00 0.00 H new ATOM 0 HG22 ILE A 106 -20.814 -1.091 0.614 1.00 0.00 H new ATOM 0 HG23 ILE A 106 -20.391 0.474 1.349 1.00 0.00 H new ATOM 0 HD11 ILE A 106 -21.296 1.902 4.805 1.00 0.00 H new ATOM 0 HD12 ILE A 106 -20.485 1.690 3.234 1.00 0.00 H new ATOM 0 HD13 ILE A 106 -22.213 2.110 3.294 1.00 0.00 H new ATOM 1290 N ALA A 107 -24.035 -1.693 0.143 1.00 0.00 N ATOM 1291 CA ALA A 107 -24.243 -2.441 -1.120 1.00 0.00 C ATOM 1292 C ALA A 107 -25.120 -1.658 -2.109 1.00 0.00 C ATOM 1293 O ALA A 107 -24.814 -1.625 -3.299 1.00 0.00 O ATOM 1294 CB ALA A 107 -24.847 -3.835 -0.851 1.00 0.00 C ATOM 0 H ALA A 107 -24.461 -2.138 0.956 1.00 0.00 H new ATOM 0 HA ALA A 107 -23.262 -2.573 -1.576 1.00 0.00 H new ATOM 0 HB1 ALA A 107 -24.988 -4.359 -1.796 1.00 0.00 H new ATOM 0 HB2 ALA A 107 -24.171 -4.408 -0.216 1.00 0.00 H new ATOM 0 HB3 ALA A 107 -25.809 -3.724 -0.351 1.00 0.00 H new ATOM 1300 N LEU A 108 -26.208 -1.027 -1.604 1.00 0.00 N ATOM 1301 CA LEU A 108 -27.127 -0.224 -2.447 1.00 0.00 C ATOM 1302 C LEU A 108 -26.403 1.058 -2.915 1.00 0.00 C ATOM 1303 O LEU A 108 -26.526 1.447 -4.077 1.00 0.00 O ATOM 1304 CB LEU A 108 -28.445 0.099 -1.660 1.00 0.00 C ATOM 1305 CG LEU A 108 -29.731 0.484 -2.484 1.00 0.00 C ATOM 1306 CD1 LEU A 108 -30.998 0.399 -1.608 1.00 0.00 C ATOM 1307 CD2 LEU A 108 -29.640 1.887 -3.136 1.00 0.00 C ATOM 0 H LEU A 108 -26.470 -1.059 -0.619 1.00 0.00 H new ATOM 0 HA LEU A 108 -27.413 -0.794 -3.331 1.00 0.00 H new ATOM 0 HB2 LEU A 108 -28.689 -0.770 -1.049 1.00 0.00 H new ATOM 0 HB3 LEU A 108 -28.231 0.920 -0.975 1.00 0.00 H new ATOM 0 HG LEU A 108 -29.796 -0.246 -3.291 1.00 0.00 H new ATOM 0 HD11 LEU A 108 -31.870 0.670 -2.203 1.00 0.00 H new ATOM 0 HD12 LEU A 108 -31.115 -0.619 -1.235 1.00 0.00 H new ATOM 0 HD13 LEU A 108 -30.905 1.085 -0.766 1.00 0.00 H new ATOM 0 HD21 LEU A 108 -30.557 2.091 -3.689 1.00 0.00 H new ATOM 0 HD22 LEU A 108 -29.508 2.641 -2.360 1.00 0.00 H new ATOM 0 HD23 LEU A 108 -28.791 1.917 -3.819 1.00 0.00 H new ATOM 1319 N SER A 109 -25.630 1.677 -1.997 1.00 0.00 N ATOM 1320 CA SER A 109 -24.852 2.901 -2.278 1.00 0.00 C ATOM 1321 C SER A 109 -23.781 2.650 -3.369 1.00 0.00 C ATOM 1322 O SER A 109 -23.627 3.459 -4.294 1.00 0.00 O ATOM 1323 CB SER A 109 -24.191 3.414 -0.970 1.00 0.00 C ATOM 1324 OG SER A 109 -23.520 4.649 -1.160 1.00 0.00 O ATOM 0 H SER A 109 -25.528 1.341 -1.039 1.00 0.00 H new ATOM 0 HA SER A 109 -25.533 3.663 -2.657 1.00 0.00 H new ATOM 0 HB2 SER A 109 -24.954 3.531 -0.201 1.00 0.00 H new ATOM 0 HB3 SER A 109 -23.483 2.669 -0.606 1.00 0.00 H new ATOM 0 HG SER A 109 -23.120 4.937 -0.313 1.00 0.00 H new ATOM 1330 N LEU A 110 -23.077 1.509 -3.255 1.00 0.00 N ATOM 1331 CA LEU A 110 -21.966 1.133 -4.159 1.00 0.00 C ATOM 1332 C LEU A 110 -22.526 0.733 -5.533 1.00 0.00 C ATOM 1333 O LEU A 110 -22.047 1.206 -6.570 1.00 0.00 O ATOM 1334 CB LEU A 110 -21.132 -0.026 -3.507 1.00 0.00 C ATOM 1335 CG LEU A 110 -19.681 -0.290 -4.070 1.00 0.00 C ATOM 1336 CD1 LEU A 110 -18.828 -1.090 -3.055 1.00 0.00 C ATOM 1337 CD2 LEU A 110 -19.694 -1.026 -5.437 1.00 0.00 C ATOM 0 H LEU A 110 -23.261 0.816 -2.530 1.00 0.00 H new ATOM 0 HA LEU A 110 -21.300 1.983 -4.309 1.00 0.00 H new ATOM 0 HB2 LEU A 110 -21.046 0.181 -2.440 1.00 0.00 H new ATOM 0 HB3 LEU A 110 -21.704 -0.949 -3.607 1.00 0.00 H new ATOM 0 HG LEU A 110 -19.232 0.691 -4.227 1.00 0.00 H new ATOM 0 HD11 LEU A 110 -17.833 -1.258 -3.468 1.00 0.00 H new ATOM 0 HD12 LEU A 110 -18.745 -0.526 -2.126 1.00 0.00 H new ATOM 0 HD13 LEU A 110 -19.305 -2.050 -2.856 1.00 0.00 H new ATOM 0 HD21 LEU A 110 -18.670 -1.181 -5.776 1.00 0.00 H new ATOM 0 HD22 LEU A 110 -20.190 -1.990 -5.326 1.00 0.00 H new ATOM 0 HD23 LEU A 110 -20.232 -0.424 -6.169 1.00 0.00 H new