USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 345 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: B 1 PHE N :NH3+ 167:sc= -5.2! (180deg=-6.99!) USER MOD Set 1.2: B 4 GLN : amide:sc= -4.56! C(o=-9.8!,f=-18!) USER MOD Set 2.1: A 5 GLN :FLIP amide:sc= -1.7 F(o=-4.4,f=-3.6) USER MOD Set 2.2: A 15 GLN : amide:sc= 0.135 K(o=-3.6,f=-5.1) USER MOD Set 2.3: A 18 ASN : amide:sc= -1.99! C(o=-3.6!,f=-5.1!) USER MOD Set 2.4: A 19 TYR OH : rot 110:sc= -0.0814 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.27 USER MOD Single : A 12 SER OG : rot 173:sc= 1.83 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -2.72! C(o=-2.7!,f=-11!) USER MOD Single : B 3 ASN :FLIP amide:sc= -1.79 F(o=-5.8!,f=-1.8) USER MOD Single : B 5 HIS : no HD1:sc= -0.919 X(o=-0.92,f=-0.91) USER MOD Single : B 10 HIS : no HE2:sc= 0.793 K(o=0.79,f=-4.7!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 30:sc= -0.47! USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 0.200 -5.210 -4.065 1.00 2.49 N ATOM 9 CA ILE A 2 1.138 -4.328 -3.262 1.00 2.19 C ATOM 10 C ILE A 2 2.427 -5.076 -2.885 1.00 2.39 C ATOM 11 O ILE A 2 3.482 -4.771 -3.391 1.00 2.67 O ATOM 12 CB ILE A 2 0.454 -3.821 -1.925 1.00 1.71 C ATOM 13 CG1 ILE A 2 -0.881 -3.175 -2.245 1.00 2.43 C ATOM 14 CG2 ILE A 2 1.382 -2.760 -1.289 1.00 1.89 C ATOM 15 CD1 ILE A 2 -1.595 -2.728 -0.972 1.00 2.34 C ATOM 0 HA ILE A 2 1.378 -3.477 -3.899 1.00 2.19 H new ATOM 0 HB ILE A 2 0.294 -4.658 -1.245 1.00 1.71 H new ATOM 0 HG12 ILE A 2 -0.726 -2.317 -2.899 1.00 2.43 H new ATOM 0 HG13 ILE A 2 -1.509 -3.881 -2.789 1.00 2.43 H new ATOM 0 HG21 ILE A 2 0.935 -2.393 -0.365 1.00 1.89 H new ATOM 0 HG22 ILE A 2 2.351 -3.208 -1.070 1.00 1.89 H new ATOM 0 HG23 ILE A 2 1.515 -1.930 -1.983 1.00 1.89 H new ATOM 0 HD11 ILE A 2 -2.549 -2.269 -1.232 1.00 2.34 H new ATOM 0 HD12 ILE A 2 -1.771 -3.592 -0.331 1.00 2.34 H new ATOM 0 HD13 ILE A 2 -0.976 -2.004 -0.443 1.00 2.34 H new ATOM 27 N VAL A 3 2.274 -6.030 -2.012 1.00 2.27 N ATOM 28 CA VAL A 3 3.378 -6.913 -1.472 1.00 2.42 C ATOM 29 C VAL A 3 4.810 -6.796 -2.066 1.00 2.38 C ATOM 30 O VAL A 3 5.345 -5.709 -2.068 1.00 2.35 O ATOM 31 CB VAL A 3 2.814 -8.377 -1.573 1.00 2.95 C ATOM 32 CG1 VAL A 3 1.579 -8.509 -0.648 1.00 2.74 C ATOM 33 CG2 VAL A 3 2.314 -8.654 -3.007 1.00 3.65 C ATOM 0 H VAL A 3 1.362 -6.257 -1.616 1.00 2.27 H new ATOM 0 HA VAL A 3 3.589 -6.569 -0.459 1.00 2.42 H new ATOM 0 HB VAL A 3 3.608 -9.071 -1.295 1.00 2.95 H new ATOM 0 HG11 VAL A 3 1.182 -9.522 -0.713 1.00 2.74 H new ATOM 0 HG12 VAL A 3 1.871 -8.299 0.381 1.00 2.74 H new ATOM 0 HG13 VAL A 3 0.813 -7.799 -0.960 1.00 2.74 H new ATOM 0 HG21 VAL A 3 1.925 -9.671 -3.067 1.00 3.65 H new ATOM 0 HG22 VAL A 3 1.523 -7.948 -3.259 1.00 3.65 H new ATOM 0 HG23 VAL A 3 3.140 -8.540 -3.709 1.00 3.65 H new ATOM 43 N GLU A 4 5.449 -7.832 -2.527 1.00 2.52 N ATOM 44 CA GLU A 4 6.839 -7.716 -3.108 1.00 2.60 C ATOM 45 C GLU A 4 7.270 -6.320 -3.609 1.00 2.47 C ATOM 46 O GLU A 4 8.194 -5.736 -3.083 1.00 2.59 O ATOM 47 CB GLU A 4 6.900 -8.800 -4.219 1.00 3.13 C ATOM 48 CG GLU A 4 7.362 -10.146 -3.534 1.00 3.24 C ATOM 49 CD GLU A 4 6.741 -10.360 -2.156 1.00 3.05 C ATOM 50 OE1 GLU A 4 5.542 -10.561 -2.130 1.00 2.29 O ATOM 51 OE2 GLU A 4 7.525 -10.285 -1.228 1.00 4.13 O ATOM 0 H GLU A 4 5.069 -8.779 -2.531 1.00 2.52 H new ATOM 0 HA GLU A 4 7.569 -7.873 -2.314 1.00 2.60 H new ATOM 0 HB2 GLU A 4 5.925 -8.923 -4.690 1.00 3.13 H new ATOM 0 HB3 GLU A 4 7.598 -8.508 -5.003 1.00 3.13 H new ATOM 0 HG2 GLU A 4 7.098 -10.984 -4.179 1.00 3.24 H new ATOM 0 HG3 GLU A 4 8.448 -10.145 -3.440 1.00 3.24 H new ATOM 58 N GLN A 5 6.592 -5.810 -4.595 1.00 2.52 N ATOM 59 CA GLN A 5 6.933 -4.454 -5.151 1.00 2.40 C ATOM 60 C GLN A 5 6.830 -3.293 -4.109 1.00 1.94 C ATOM 61 O GLN A 5 7.579 -2.344 -4.188 1.00 1.88 O ATOM 62 CB GLN A 5 5.987 -4.241 -6.394 1.00 2.76 C ATOM 63 CG GLN A 5 4.458 -4.284 -5.989 1.00 1.83 C ATOM 64 CD GLN A 5 3.492 -4.104 -7.161 1.00 2.20 C ATOM 65 OE1 GLN A 5 3.919 -3.885 -8.350 1.00 2.05 O flip ATOM 66 NE2 GLN A 5 2.291 -4.155 -7.039 1.00 3.31 N flip ATOM 0 H GLN A 5 5.806 -6.272 -5.051 1.00 2.52 H new ATOM 0 HA GLN A 5 7.983 -4.426 -5.442 1.00 2.40 H new ATOM 0 HB2 GLN A 5 6.212 -3.282 -6.861 1.00 2.76 H new ATOM 0 HB3 GLN A 5 6.187 -5.012 -7.138 1.00 2.76 H new ATOM 0 HG2 GLN A 5 4.249 -5.238 -5.504 1.00 1.83 H new ATOM 0 HG3 GLN A 5 4.267 -3.503 -5.253 1.00 1.83 H new ATOM 0 HE21 GLN A 5 1.878 -4.326 -6.122 1.00 3.31 H new ATOM 0 HE22 GLN A 5 1.690 -4.027 -7.853 1.00 3.31 H new ATOM 75 N CYS A 6 5.928 -3.366 -3.168 1.00 1.71 N ATOM 76 CA CYS A 6 5.783 -2.271 -2.137 1.00 1.28 C ATOM 77 C CYS A 6 6.096 -2.700 -0.665 1.00 1.02 C ATOM 78 O CYS A 6 5.951 -1.937 0.276 1.00 0.95 O ATOM 79 CB CYS A 6 4.347 -1.787 -2.307 1.00 1.48 C ATOM 80 SG CYS A 6 3.802 -1.000 -3.844 1.00 1.79 S ATOM 0 H CYS A 6 5.274 -4.141 -3.060 1.00 1.71 H new ATOM 0 HA CYS A 6 6.524 -1.489 -2.305 1.00 1.28 H new ATOM 0 HB2 CYS A 6 3.699 -2.648 -2.142 1.00 1.48 H new ATOM 0 HB3 CYS A 6 4.151 -1.081 -1.500 1.00 1.48 H new ATOM 86 N CYS A 7 6.510 -3.928 -0.551 1.00 1.46 N ATOM 87 CA CYS A 7 6.871 -4.575 0.757 1.00 1.31 C ATOM 88 C CYS A 7 8.270 -5.266 0.848 1.00 1.17 C ATOM 89 O CYS A 7 8.857 -5.315 1.908 1.00 1.06 O ATOM 90 CB CYS A 7 5.720 -5.559 1.031 1.00 1.79 C ATOM 91 SG CYS A 7 5.795 -6.638 2.487 1.00 1.86 S ATOM 0 H CYS A 7 6.621 -4.549 -1.352 1.00 1.46 H new ATOM 0 HA CYS A 7 6.982 -3.798 1.513 1.00 1.31 H new ATOM 0 HB2 CYS A 7 4.802 -4.976 1.104 1.00 1.79 H new ATOM 0 HB3 CYS A 7 5.622 -6.200 0.154 1.00 1.79 H new ATOM 97 N THR A 8 8.779 -5.778 -0.246 1.00 1.34 N ATOM 98 CA THR A 8 10.139 -6.477 -0.239 1.00 1.36 C ATOM 99 C THR A 8 11.188 -5.654 -1.015 1.00 1.89 C ATOM 100 O THR A 8 12.332 -5.493 -0.644 1.00 2.50 O ATOM 101 CB THR A 8 9.960 -7.904 -0.868 1.00 1.85 C ATOM 102 OG1 THR A 8 11.059 -8.642 -0.372 1.00 3.12 O ATOM 103 CG2 THR A 8 10.327 -8.054 -2.333 1.00 2.94 C ATOM 0 H THR A 8 8.321 -5.750 -1.157 1.00 1.34 H new ATOM 0 HA THR A 8 10.503 -6.569 0.784 1.00 1.36 H new ATOM 0 HB THR A 8 8.921 -8.168 -0.672 1.00 1.85 H new ATOM 0 HG1 THR A 8 11.022 -9.557 -0.720 1.00 3.12 H new ATOM 0 HG21 THR A 8 10.159 -9.084 -2.647 1.00 2.94 H new ATOM 0 HG22 THR A 8 9.709 -7.387 -2.933 1.00 2.94 H new ATOM 0 HG23 THR A 8 11.377 -7.799 -2.473 1.00 2.94 H new ATOM 111 N SER A 9 10.735 -5.140 -2.118 1.00 1.81 N ATOM 112 CA SER A 9 11.539 -4.286 -3.062 1.00 2.28 C ATOM 113 C SER A 9 10.776 -2.945 -3.176 1.00 1.97 C ATOM 114 O SER A 9 10.079 -2.583 -2.252 1.00 1.94 O ATOM 115 CB SER A 9 11.617 -4.996 -4.419 1.00 2.91 C ATOM 116 OG SER A 9 12.468 -4.153 -5.197 1.00 3.59 O ATOM 0 H SER A 9 9.775 -5.283 -2.432 1.00 1.81 H new ATOM 0 HA SER A 9 12.558 -4.115 -2.716 1.00 2.28 H new ATOM 0 HB2 SER A 9 12.030 -6.000 -4.322 1.00 2.91 H new ATOM 0 HB3 SER A 9 10.632 -5.099 -4.874 1.00 2.91 H new ATOM 0 HG SER A 9 12.577 -4.536 -6.093 1.00 3.59 H new ATOM 122 N ILE A 10 10.905 -2.227 -4.255 1.00 2.01 N ATOM 123 CA ILE A 10 10.187 -0.939 -4.412 1.00 1.65 C ATOM 124 C ILE A 10 9.407 -0.782 -5.718 1.00 1.89 C ATOM 125 O ILE A 10 9.681 -1.274 -6.795 1.00 2.00 O ATOM 126 CB ILE A 10 11.222 0.245 -4.242 1.00 1.70 C ATOM 127 CG1 ILE A 10 11.233 0.540 -2.725 1.00 1.74 C ATOM 128 CG2 ILE A 10 10.780 1.531 -5.010 1.00 1.84 C ATOM 129 CD1 ILE A 10 12.165 1.722 -2.354 1.00 2.76 C ATOM 0 H ILE A 10 11.490 -2.486 -5.049 1.00 2.01 H new ATOM 0 HA ILE A 10 9.424 -0.918 -3.634 1.00 1.65 H new ATOM 0 HB ILE A 10 12.197 -0.034 -4.643 1.00 1.70 H new ATOM 0 HG12 ILE A 10 10.219 0.765 -2.395 1.00 1.74 H new ATOM 0 HG13 ILE A 10 11.553 -0.353 -2.187 1.00 1.74 H new ATOM 0 HG21 ILE A 10 11.522 2.316 -4.863 1.00 1.84 H new ATOM 0 HG22 ILE A 10 10.693 1.308 -6.073 1.00 1.84 H new ATOM 0 HG23 ILE A 10 9.816 1.868 -4.630 1.00 1.84 H new ATOM 0 HD11 ILE A 10 12.134 1.885 -1.277 1.00 2.76 H new ATOM 0 HD12 ILE A 10 13.186 1.489 -2.657 1.00 2.76 H new ATOM 0 HD13 ILE A 10 11.831 2.624 -2.867 1.00 2.76 H new ATOM 141 N CYS A 11 8.404 -0.030 -5.461 1.00 2.12 N ATOM 142 CA CYS A 11 7.369 0.406 -6.410 1.00 2.33 C ATOM 143 C CYS A 11 7.157 1.940 -6.278 1.00 2.59 C ATOM 144 O CYS A 11 7.981 2.715 -5.841 1.00 3.55 O ATOM 145 CB CYS A 11 6.142 -0.395 -6.041 1.00 2.27 C ATOM 146 SG CYS A 11 5.432 0.050 -4.442 1.00 2.26 S ATOM 0 H CYS A 11 8.244 0.340 -4.524 1.00 2.12 H new ATOM 0 HA CYS A 11 7.631 0.234 -7.454 1.00 2.33 H new ATOM 0 HB2 CYS A 11 5.385 -0.259 -6.814 1.00 2.27 H new ATOM 0 HB3 CYS A 11 6.401 -1.454 -6.031 1.00 2.27 H new ATOM 152 N SER A 12 5.997 2.320 -6.686 1.00 1.85 N ATOM 153 CA SER A 12 5.531 3.755 -6.671 1.00 2.01 C ATOM 154 C SER A 12 4.242 4.101 -5.902 1.00 1.31 C ATOM 155 O SER A 12 3.512 3.234 -5.467 1.00 0.73 O ATOM 156 CB SER A 12 5.336 4.189 -8.098 1.00 2.54 C ATOM 157 OG SER A 12 4.225 3.373 -8.456 1.00 2.94 O ATOM 0 H SER A 12 5.300 1.672 -7.053 1.00 1.85 H new ATOM 0 HA SER A 12 6.315 4.277 -6.123 1.00 2.01 H new ATOM 0 HB2 SER A 12 5.116 5.253 -8.183 1.00 2.54 H new ATOM 0 HB3 SER A 12 6.212 3.994 -8.716 1.00 2.54 H new ATOM 0 HG SER A 12 3.902 3.631 -9.344 1.00 2.94 H new ATOM 163 N LEU A 13 3.981 5.373 -5.747 1.00 1.59 N ATOM 164 CA LEU A 13 2.735 5.832 -5.033 1.00 1.11 C ATOM 165 C LEU A 13 1.573 5.190 -5.772 1.00 0.86 C ATOM 166 O LEU A 13 0.706 4.589 -5.174 1.00 0.79 O ATOM 167 CB LEU A 13 2.715 7.376 -5.103 1.00 0.93 C ATOM 168 CG LEU A 13 1.348 7.935 -4.671 1.00 0.49 C ATOM 169 CD1 LEU A 13 1.110 7.652 -3.188 1.00 0.68 C ATOM 170 CD2 LEU A 13 1.389 9.439 -4.872 1.00 0.98 C ATOM 0 H LEU A 13 4.579 6.127 -6.085 1.00 1.59 H new ATOM 0 HA LEU A 13 2.684 5.548 -3.982 1.00 1.11 H new ATOM 0 HB2 LEU A 13 3.496 7.782 -4.460 1.00 0.93 H new ATOM 0 HB3 LEU A 13 2.938 7.699 -6.120 1.00 0.93 H new ATOM 0 HG LEU A 13 0.552 7.472 -5.254 1.00 0.49 H new ATOM 0 HD11 LEU A 13 0.140 8.052 -2.892 1.00 0.68 H new ATOM 0 HD12 LEU A 13 1.127 6.576 -3.016 1.00 0.68 H new ATOM 0 HD13 LEU A 13 1.893 8.126 -2.597 1.00 0.68 H new ATOM 0 HD21 LEU A 13 0.434 9.872 -4.575 1.00 0.98 H new ATOM 0 HD22 LEU A 13 2.186 9.866 -4.263 1.00 0.98 H new ATOM 0 HD23 LEU A 13 1.577 9.661 -5.922 1.00 0.98 H new ATOM 182 N TYR A 14 1.581 5.319 -7.065 1.00 0.87 N ATOM 183 CA TYR A 14 0.461 4.690 -7.820 1.00 0.66 C ATOM 184 C TYR A 14 0.544 3.172 -7.507 1.00 0.61 C ATOM 185 O TYR A 14 -0.450 2.484 -7.419 1.00 0.54 O ATOM 186 CB TYR A 14 0.598 5.009 -9.367 1.00 1.10 C ATOM 187 CG TYR A 14 1.969 5.543 -9.740 1.00 1.65 C ATOM 188 CD1 TYR A 14 2.295 6.828 -9.381 1.00 2.60 C ATOM 189 CD2 TYR A 14 2.883 4.768 -10.403 1.00 1.65 C ATOM 190 CE1 TYR A 14 3.538 7.334 -9.678 1.00 3.09 C ATOM 191 CE2 TYR A 14 4.129 5.282 -10.700 1.00 2.16 C ATOM 192 CZ TYR A 14 4.455 6.561 -10.336 1.00 2.73 C ATOM 193 OH TYR A 14 5.699 7.060 -10.613 1.00 3.28 O ATOM 0 H TYR A 14 2.283 5.812 -7.618 1.00 0.87 H new ATOM 0 HA TYR A 14 -0.515 5.078 -7.527 1.00 0.66 H new ATOM 0 HB2 TYR A 14 0.399 4.103 -9.939 1.00 1.10 H new ATOM 0 HB3 TYR A 14 -0.160 5.739 -9.651 1.00 1.10 H new ATOM 0 HD1 TYR A 14 1.573 7.442 -8.864 1.00 2.60 H new ATOM 0 HD2 TYR A 14 2.630 3.759 -10.692 1.00 1.65 H new ATOM 0 HE1 TYR A 14 3.791 8.344 -9.391 1.00 3.09 H new ATOM 0 HE2 TYR A 14 4.851 4.672 -11.222 1.00 2.16 H new ATOM 0 HH TYR A 14 6.227 6.381 -11.083 1.00 3.28 H new ATOM 203 N GLN A 15 1.705 2.595 -7.312 1.00 1.08 N ATOM 204 CA GLN A 15 1.624 1.127 -7.007 1.00 1.22 C ATOM 205 C GLN A 15 0.854 0.832 -5.689 1.00 1.11 C ATOM 206 O GLN A 15 0.434 -0.273 -5.408 1.00 1.15 O ATOM 207 CB GLN A 15 3.041 0.566 -6.937 1.00 1.45 C ATOM 208 CG GLN A 15 2.942 -0.968 -7.258 1.00 0.76 C ATOM 209 CD GLN A 15 3.065 -1.194 -8.755 1.00 1.30 C ATOM 210 OE1 GLN A 15 4.110 -1.007 -9.333 1.00 2.07 O ATOM 211 NE2 GLN A 15 2.076 -1.588 -9.473 1.00 1.72 N ATOM 0 H GLN A 15 2.629 3.025 -7.345 1.00 1.08 H new ATOM 0 HA GLN A 15 1.061 0.642 -7.804 1.00 1.22 H new ATOM 0 HB2 GLN A 15 3.691 1.069 -7.653 1.00 1.45 H new ATOM 0 HB3 GLN A 15 3.471 0.726 -5.948 1.00 1.45 H new ATOM 0 HG2 GLN A 15 3.730 -1.509 -6.734 1.00 0.76 H new ATOM 0 HG3 GLN A 15 1.991 -1.363 -6.899 1.00 0.76 H new ATOM 0 HE21 GLN A 15 1.169 -1.762 -9.040 1.00 1.72 H new ATOM 0 HE22 GLN A 15 2.197 -1.727 -10.476 1.00 1.72 H new ATOM 220 N LEU A 16 0.697 1.857 -4.914 1.00 1.05 N ATOM 221 CA LEU A 16 -0.020 1.795 -3.628 1.00 0.97 C ATOM 222 C LEU A 16 -1.471 2.187 -3.885 1.00 0.97 C ATOM 223 O LEU A 16 -2.384 1.621 -3.312 1.00 0.96 O ATOM 224 CB LEU A 16 0.648 2.762 -2.626 1.00 0.89 C ATOM 225 CG LEU A 16 2.098 2.308 -2.425 1.00 1.46 C ATOM 226 CD1 LEU A 16 2.741 3.205 -1.409 1.00 1.71 C ATOM 227 CD2 LEU A 16 2.127 0.879 -1.877 1.00 1.34 C ATOM 0 H LEU A 16 1.058 2.784 -5.137 1.00 1.05 H new ATOM 0 HA LEU A 16 0.015 0.792 -3.203 1.00 0.97 H new ATOM 0 HB2 LEU A 16 0.618 3.784 -3.004 1.00 0.89 H new ATOM 0 HB3 LEU A 16 0.112 2.757 -1.677 1.00 0.89 H new ATOM 0 HG LEU A 16 2.624 2.350 -3.379 1.00 1.46 H new ATOM 0 HD11 LEU A 16 3.775 2.896 -1.253 1.00 1.71 H new ATOM 0 HD12 LEU A 16 2.720 4.234 -1.767 1.00 1.71 H new ATOM 0 HD13 LEU A 16 2.196 3.137 -0.467 1.00 1.71 H new ATOM 0 HD21 LEU A 16 3.161 0.564 -1.737 1.00 1.34 H new ATOM 0 HD22 LEU A 16 1.605 0.845 -0.921 1.00 1.34 H new ATOM 0 HD23 LEU A 16 1.636 0.209 -2.582 1.00 1.34 H new ATOM 239 N GLU A 17 -1.653 3.141 -4.756 1.00 0.99 N ATOM 240 CA GLU A 17 -3.081 3.567 -5.048 1.00 0.93 C ATOM 241 C GLU A 17 -3.746 2.320 -5.703 1.00 1.03 C ATOM 242 O GLU A 17 -4.864 1.960 -5.429 1.00 0.98 O ATOM 243 CB GLU A 17 -3.046 4.821 -5.977 1.00 0.95 C ATOM 244 CG GLU A 17 -2.826 4.398 -7.428 1.00 1.20 C ATOM 245 CD GLU A 17 -2.595 5.514 -8.437 1.00 1.86 C ATOM 246 OE1 GLU A 17 -2.452 6.652 -8.032 1.00 2.29 O ATOM 247 OE2 GLU A 17 -2.559 5.104 -9.579 1.00 2.56 O ATOM 0 H GLU A 17 -0.921 3.635 -5.266 1.00 0.99 H new ATOM 0 HA GLU A 17 -3.653 3.864 -4.169 1.00 0.93 H new ATOM 0 HB2 GLU A 17 -3.982 5.373 -5.890 1.00 0.95 H new ATOM 0 HB3 GLU A 17 -2.248 5.494 -5.662 1.00 0.95 H new ATOM 0 HG2 GLU A 17 -1.968 3.727 -7.461 1.00 1.20 H new ATOM 0 HG3 GLU A 17 -3.694 3.822 -7.750 1.00 1.20 H new ATOM 254 N ASN A 18 -3.012 1.676 -6.555 1.00 1.15 N ATOM 255 CA ASN A 18 -3.401 0.432 -7.312 1.00 1.29 C ATOM 256 C ASN A 18 -4.235 -0.621 -6.485 1.00 1.26 C ATOM 257 O ASN A 18 -4.948 -1.428 -7.049 1.00 1.47 O ATOM 258 CB ASN A 18 -2.001 -0.025 -7.820 1.00 1.39 C ATOM 259 CG ASN A 18 -1.812 -1.400 -8.408 1.00 1.37 C ATOM 260 OD1 ASN A 18 -0.709 -1.740 -8.765 1.00 1.84 O ATOM 261 ND2 ASN A 18 -2.759 -2.250 -8.552 1.00 1.18 N ATOM 0 H ASN A 18 -2.067 1.985 -6.784 1.00 1.15 H new ATOM 0 HA ASN A 18 -4.121 0.587 -8.115 1.00 1.29 H new ATOM 0 HB2 ASN A 18 -1.682 0.694 -8.574 1.00 1.39 H new ATOM 0 HB3 ASN A 18 -1.310 0.064 -6.982 1.00 1.39 H new ATOM 0 HD21 ASN A 18 -2.564 -3.167 -8.953 1.00 1.18 H new ATOM 0 HD22 ASN A 18 -3.708 -2.010 -8.265 1.00 1.18 H new ATOM 268 N TYR A 19 -4.121 -0.587 -5.182 1.00 1.04 N ATOM 269 CA TYR A 19 -4.865 -1.547 -4.261 1.00 1.07 C ATOM 270 C TYR A 19 -5.770 -0.840 -3.182 1.00 0.87 C ATOM 271 O TYR A 19 -6.372 -1.421 -2.287 1.00 0.79 O ATOM 272 CB TYR A 19 -3.758 -2.388 -3.633 1.00 1.09 C ATOM 273 CG TYR A 19 -2.879 -2.995 -4.722 1.00 1.80 C ATOM 274 CD1 TYR A 19 -3.266 -4.126 -5.383 1.00 2.66 C ATOM 275 CD2 TYR A 19 -1.669 -2.415 -5.031 1.00 2.31 C ATOM 276 CE1 TYR A 19 -2.444 -4.676 -6.342 1.00 3.38 C ATOM 277 CE2 TYR A 19 -0.851 -2.969 -5.989 1.00 2.84 C ATOM 278 CZ TYR A 19 -1.238 -4.105 -6.645 1.00 3.23 C ATOM 279 OH TYR A 19 -0.434 -4.707 -7.579 1.00 3.96 O ATOM 0 H TYR A 19 -3.529 0.081 -4.689 1.00 1.04 H new ATOM 0 HA TYR A 19 -5.588 -2.143 -4.818 1.00 1.07 H new ATOM 0 HB2 TYR A 19 -3.153 -1.770 -2.969 1.00 1.09 H new ATOM 0 HB3 TYR A 19 -4.193 -3.179 -3.023 1.00 1.09 H new ATOM 0 HD1 TYR A 19 -4.215 -4.588 -5.154 1.00 2.66 H new ATOM 0 HD2 TYR A 19 -1.359 -1.517 -4.517 1.00 2.31 H new ATOM 0 HE1 TYR A 19 -2.756 -5.570 -6.862 1.00 3.38 H new ATOM 0 HE2 TYR A 19 0.097 -2.507 -6.223 1.00 2.84 H new ATOM 0 HH TYR A 19 -0.406 -4.157 -8.390 1.00 3.96 H new ATOM 289 N CYS A 20 -5.795 0.435 -3.391 1.00 1.15 N ATOM 290 CA CYS A 20 -6.463 1.530 -2.682 1.00 1.27 C ATOM 291 C CYS A 20 -7.479 2.127 -3.681 1.00 1.50 C ATOM 292 O CYS A 20 -7.389 1.990 -4.883 1.00 2.67 O ATOM 293 CB CYS A 20 -5.255 2.354 -2.288 1.00 1.34 C ATOM 294 SG CYS A 20 -5.440 4.006 -1.604 1.00 1.72 S ATOM 0 H CYS A 20 -5.272 0.811 -4.182 1.00 1.15 H new ATOM 0 HA CYS A 20 -7.070 1.343 -1.796 1.00 1.27 H new ATOM 0 HB2 CYS A 20 -4.694 1.769 -1.560 1.00 1.34 H new ATOM 0 HB3 CYS A 20 -4.628 2.445 -3.175 1.00 1.34 H new ATOM 300 N ASN A 21 -8.451 2.767 -3.146 1.00 1.03 N ATOM 301 CA ASN A 21 -9.539 3.407 -3.973 1.00 1.10 C ATOM 302 C ASN A 21 -10.605 4.255 -3.221 1.00 1.48 C ATOM 303 O ASN A 21 -11.775 4.205 -3.565 1.00 1.86 O ATOM 304 CB ASN A 21 -10.205 2.217 -4.809 1.00 0.97 C ATOM 305 CG ASN A 21 -10.139 0.863 -4.103 1.00 1.02 C ATOM 306 OD1 ASN A 21 -10.949 0.454 -3.299 1.00 1.58 O ATOM 307 ND2 ASN A 21 -9.156 0.081 -4.366 1.00 1.10 N ATOM 0 H ASN A 21 -8.562 2.891 -2.140 1.00 1.03 H new ATOM 0 HA ASN A 21 -9.073 4.170 -4.596 1.00 1.10 H new ATOM 0 HB2 ASN A 21 -11.248 2.463 -5.008 1.00 0.97 H new ATOM 0 HB3 ASN A 21 -9.706 2.139 -5.775 1.00 0.97 H new ATOM 0 HD21 ASN A 21 -9.090 -0.827 -3.907 1.00 1.10 H new ATOM 0 HD22 ASN A 21 -8.441 0.368 -5.034 1.00 1.10 H new ATOM 315 N PHE B 1 6.492 6.167 -4.956 1.00 2.29 N ATOM 316 CA PHE B 1 7.907 6.183 -5.475 1.00 2.24 C ATOM 317 C PHE B 1 8.993 6.589 -4.455 1.00 1.17 C ATOM 318 O PHE B 1 10.023 7.154 -4.759 1.00 2.35 O ATOM 319 CB PHE B 1 7.901 7.124 -6.736 1.00 2.98 C ATOM 320 CG PHE B 1 6.964 8.326 -6.515 1.00 2.55 C ATOM 321 CD1 PHE B 1 7.149 9.186 -5.456 1.00 1.62 C ATOM 322 CD2 PHE B 1 5.911 8.551 -7.379 1.00 3.47 C ATOM 323 CE1 PHE B 1 6.297 10.252 -5.259 1.00 1.62 C ATOM 324 CE2 PHE B 1 5.056 9.618 -7.186 1.00 3.50 C ATOM 325 CZ PHE B 1 5.249 10.469 -6.124 1.00 2.58 C ATOM 0 H1 PHE B 1 5.830 6.100 -5.755 1.00 2.29 H new ATOM 0 H2 PHE B 1 6.361 5.348 -4.329 1.00 2.29 H new ATOM 0 H3 PHE B 1 6.307 7.042 -4.425 1.00 2.29 H new ATOM 0 HA PHE B 1 8.195 5.161 -5.720 1.00 2.24 H new ATOM 0 HB2 PHE B 1 8.912 7.477 -6.937 1.00 2.98 H new ATOM 0 HB3 PHE B 1 7.579 6.563 -7.613 1.00 2.98 H new ATOM 0 HD1 PHE B 1 7.970 9.024 -4.773 1.00 1.62 H new ATOM 0 HD2 PHE B 1 5.754 7.885 -8.215 1.00 3.47 H new ATOM 0 HE1 PHE B 1 6.453 10.918 -4.424 1.00 1.62 H new ATOM 0 HE2 PHE B 1 4.236 9.784 -7.869 1.00 3.50 H new ATOM 0 HZ PHE B 1 4.581 11.304 -5.969 1.00 2.58 H new ATOM 335 N VAL B 2 8.694 6.268 -3.237 1.00 0.47 N ATOM 336 CA VAL B 2 9.526 6.516 -2.061 1.00 1.00 C ATOM 337 C VAL B 2 9.827 5.139 -1.418 1.00 0.77 C ATOM 338 O VAL B 2 9.675 4.091 -2.006 1.00 1.06 O ATOM 339 CB VAL B 2 8.670 7.517 -1.194 1.00 2.56 C ATOM 340 CG1 VAL B 2 7.391 6.845 -0.652 1.00 3.20 C ATOM 341 CG2 VAL B 2 9.425 8.140 0.010 1.00 3.26 C ATOM 0 H VAL B 2 7.819 5.799 -3.003 1.00 0.47 H new ATOM 0 HA VAL B 2 10.503 6.967 -2.232 1.00 1.00 H new ATOM 0 HB VAL B 2 8.429 8.322 -1.889 1.00 2.56 H new ATOM 0 HG11 VAL B 2 6.826 7.564 -0.059 1.00 3.20 H new ATOM 0 HG12 VAL B 2 6.779 6.501 -1.486 1.00 3.20 H new ATOM 0 HG13 VAL B 2 7.664 5.994 -0.027 1.00 3.20 H new ATOM 0 HG21 VAL B 2 8.759 8.814 0.548 1.00 3.26 H new ATOM 0 HG22 VAL B 2 9.758 7.348 0.680 1.00 3.26 H new ATOM 0 HG23 VAL B 2 10.290 8.696 -0.351 1.00 3.26 H new ATOM 351 N ASN B 3 10.260 5.159 -0.210 1.00 2.04 N ATOM 352 CA ASN B 3 10.586 3.907 0.572 1.00 2.29 C ATOM 353 C ASN B 3 9.394 2.879 0.577 1.00 1.66 C ATOM 354 O ASN B 3 8.622 2.841 1.514 1.00 2.77 O ATOM 355 CB ASN B 3 10.950 4.404 1.992 1.00 3.93 C ATOM 356 CG ASN B 3 9.896 5.373 2.507 1.00 4.58 C ATOM 357 OD1 ASN B 3 8.736 5.475 1.959 1.00 5.82 O flip ATOM 358 ND2 ASN B 3 10.103 6.091 3.448 1.00 4.17 N flip ATOM 0 H ASN B 3 10.416 6.021 0.313 1.00 2.04 H new ATOM 0 HA ASN B 3 11.410 3.353 0.122 1.00 2.29 H new ATOM 0 HB2 ASN B 3 11.033 3.555 2.670 1.00 3.93 H new ATOM 0 HB3 ASN B 3 11.924 4.894 1.973 1.00 3.93 H new ATOM 0 HD21 ASN B 3 11.003 6.058 3.926 1.00 4.17 H new ATOM 0 HD22 ASN B 3 9.378 6.733 3.768 1.00 4.17 H new ATOM 365 N GLN B 4 9.209 2.065 -0.420 1.00 0.85 N ATOM 366 CA GLN B 4 8.044 1.102 -0.358 1.00 1.86 C ATOM 367 C GLN B 4 8.374 -0.241 0.324 1.00 1.21 C ATOM 368 O GLN B 4 8.498 -1.298 -0.250 1.00 1.34 O ATOM 369 CB GLN B 4 7.539 0.879 -1.792 1.00 3.36 C ATOM 370 CG GLN B 4 7.520 2.185 -2.700 1.00 3.66 C ATOM 371 CD GLN B 4 6.922 3.469 -2.114 1.00 3.72 C ATOM 372 OE1 GLN B 4 6.578 4.388 -2.815 1.00 4.65 O ATOM 373 NE2 GLN B 4 6.748 3.691 -0.864 1.00 3.67 N ATOM 0 H GLN B 4 9.787 2.012 -1.259 1.00 0.85 H new ATOM 0 HA GLN B 4 7.272 1.549 0.268 1.00 1.86 H new ATOM 0 HB2 GLN B 4 8.167 0.129 -2.272 1.00 3.36 H new ATOM 0 HB3 GLN B 4 6.530 0.469 -1.748 1.00 3.36 H new ATOM 0 HG2 GLN B 4 8.547 2.401 -2.994 1.00 3.66 H new ATOM 0 HG3 GLN B 4 6.971 1.948 -3.611 1.00 3.66 H new ATOM 0 HE21 GLN B 4 7.005 2.980 -0.179 1.00 3.67 H new ATOM 0 HE22 GLN B 4 6.353 4.579 -0.554 1.00 3.67 H new ATOM 382 N HIS B 5 8.519 -0.072 1.599 1.00 1.39 N ATOM 383 CA HIS B 5 8.837 -1.203 2.530 1.00 0.86 C ATOM 384 C HIS B 5 7.726 -1.392 3.609 1.00 1.26 C ATOM 385 O HIS B 5 7.994 -1.439 4.795 1.00 1.57 O ATOM 386 CB HIS B 5 10.199 -0.875 3.180 1.00 1.32 C ATOM 387 CG HIS B 5 11.210 -0.383 2.152 1.00 2.00 C ATOM 388 ND1 HIS B 5 11.405 -0.894 0.987 1.00 1.72 N ATOM 389 CD2 HIS B 5 12.110 0.657 2.227 1.00 3.15 C ATOM 390 CE1 HIS B 5 12.347 -0.236 0.382 1.00 2.65 C ATOM 391 NE2 HIS B 5 12.813 0.739 1.118 1.00 3.55 N ATOM 0 H HIS B 5 8.429 0.833 2.061 1.00 1.39 H new ATOM 0 HA HIS B 5 8.884 -2.145 1.983 1.00 0.86 H new ATOM 0 HB2 HIS B 5 10.062 -0.114 3.948 1.00 1.32 H new ATOM 0 HB3 HIS B 5 10.588 -1.763 3.677 1.00 1.32 H new ATOM 0 HD2 HIS B 5 12.223 1.313 3.077 1.00 3.15 H new ATOM 0 HE1 HIS B 5 12.703 -0.467 -0.611 1.00 2.65 H new ATOM 0 HE2 HIS B 5 13.549 1.406 0.887 1.00 3.55 H new ATOM 399 N LEU B 6 6.504 -1.494 3.174 1.00 1.38 N ATOM 400 CA LEU B 6 5.351 -1.678 4.132 1.00 1.90 C ATOM 401 C LEU B 6 4.769 -3.079 3.878 1.00 1.95 C ATOM 402 O LEU B 6 4.882 -3.562 2.777 1.00 1.82 O ATOM 403 CB LEU B 6 4.317 -0.569 3.843 1.00 2.14 C ATOM 404 CG LEU B 6 4.944 0.822 4.002 1.00 1.28 C ATOM 405 CD1 LEU B 6 3.939 1.859 3.509 1.00 1.94 C ATOM 406 CD2 LEU B 6 5.182 1.111 5.485 1.00 2.93 C ATOM 0 H LEU B 6 6.239 -1.459 2.190 1.00 1.38 H new ATOM 0 HA LEU B 6 5.653 -1.603 5.177 1.00 1.90 H new ATOM 0 HB2 LEU B 6 3.929 -0.683 2.831 1.00 2.14 H new ATOM 0 HB3 LEU B 6 3.470 -0.670 4.522 1.00 2.14 H new ATOM 0 HG LEU B 6 5.880 0.861 3.445 1.00 1.28 H new ATOM 0 HD11 LEU B 6 4.365 2.857 3.613 1.00 1.94 H new ATOM 0 HD12 LEU B 6 3.707 1.671 2.461 1.00 1.94 H new ATOM 0 HD13 LEU B 6 3.026 1.791 4.100 1.00 1.94 H new ATOM 0 HD21 LEU B 6 5.627 2.100 5.596 1.00 2.93 H new ATOM 0 HD22 LEU B 6 4.232 1.079 6.019 1.00 2.93 H new ATOM 0 HD23 LEU B 6 5.856 0.361 5.898 1.00 2.93 H new ATOM 418 N CYS B 7 4.158 -3.717 4.835 1.00 2.43 N ATOM 419 CA CYS B 7 3.603 -5.105 4.549 1.00 2.61 C ATOM 420 C CYS B 7 2.167 -5.486 5.017 1.00 3.25 C ATOM 421 O CYS B 7 1.324 -5.929 4.261 1.00 4.35 O ATOM 422 CB CYS B 7 4.665 -6.071 5.122 1.00 2.52 C ATOM 423 SG CYS B 7 4.895 -7.604 4.186 1.00 2.69 S ATOM 0 H CYS B 7 4.012 -3.366 5.782 1.00 2.43 H new ATOM 0 HA CYS B 7 3.440 -5.158 3.473 1.00 2.61 H new ATOM 0 HB2 CYS B 7 5.620 -5.548 5.172 1.00 2.52 H new ATOM 0 HB3 CYS B 7 4.387 -6.326 6.145 1.00 2.52 H new ATOM 429 N GLY B 8 1.892 -5.304 6.280 1.00 2.57 N ATOM 430 CA GLY B 8 0.519 -5.650 6.839 1.00 3.00 C ATOM 431 C GLY B 8 -0.296 -4.430 7.229 1.00 3.15 C ATOM 432 O GLY B 8 -0.635 -3.600 6.412 1.00 2.78 O ATOM 0 H GLY B 8 2.550 -4.930 6.964 1.00 2.57 H new ATOM 0 HA2 GLY B 8 -0.034 -6.225 6.096 1.00 3.00 H new ATOM 0 HA3 GLY B 8 0.641 -6.291 7.712 1.00 3.00 H new ATOM 436 N ASP B 9 -0.612 -4.352 8.479 1.00 3.73 N ATOM 437 CA ASP B 9 -1.400 -3.210 9.038 1.00 4.01 C ATOM 438 C ASP B 9 -0.599 -1.947 8.591 1.00 3.51 C ATOM 439 O ASP B 9 -1.089 -1.015 7.980 1.00 3.16 O ATOM 440 CB ASP B 9 -1.441 -3.626 10.517 1.00 4.78 C ATOM 441 CG ASP B 9 -2.177 -4.950 10.488 1.00 6.47 C ATOM 442 OD1 ASP B 9 -3.386 -4.885 10.448 1.00 7.34 O ATOM 443 OD2 ASP B 9 -1.476 -5.944 10.467 1.00 6.94 O ATOM 0 H ASP B 9 -0.351 -5.055 9.171 1.00 3.73 H new ATOM 0 HA ASP B 9 -2.422 -2.983 8.733 1.00 4.01 H new ATOM 0 HB2 ASP B 9 -0.439 -3.732 10.933 1.00 4.78 H new ATOM 0 HB3 ASP B 9 -1.963 -2.889 11.128 1.00 4.78 H new ATOM 448 N HIS B 10 0.659 -2.010 8.905 1.00 3.57 N ATOM 449 CA HIS B 10 1.608 -0.917 8.548 1.00 3.30 C ATOM 450 C HIS B 10 1.957 -1.221 7.055 1.00 2.99 C ATOM 451 O HIS B 10 2.939 -1.840 6.679 1.00 4.18 O ATOM 452 CB HIS B 10 2.782 -1.045 9.487 1.00 3.64 C ATOM 453 CG HIS B 10 3.802 0.028 9.133 1.00 3.18 C ATOM 454 ND1 HIS B 10 3.552 1.288 9.133 1.00 3.18 N ATOM 455 CD2 HIS B 10 5.127 -0.053 8.759 1.00 2.87 C ATOM 456 CE1 HIS B 10 4.613 1.950 8.789 1.00 2.81 C ATOM 457 NE2 HIS B 10 5.620 1.150 8.548 1.00 2.54 N ATOM 0 H HIS B 10 1.083 -2.790 9.406 1.00 3.57 H new ATOM 0 HA HIS B 10 1.240 0.105 8.642 1.00 3.30 H new ATOM 0 HB2 HIS B 10 2.455 -0.931 10.520 1.00 3.64 H new ATOM 0 HB3 HIS B 10 3.229 -2.035 9.402 1.00 3.64 H new ATOM 0 HD1 HIS B 10 2.652 1.706 9.369 1.00 3.18 H new ATOM 0 HD2 HIS B 10 5.682 -0.973 8.654 1.00 2.87 H new ATOM 0 HE1 HIS B 10 4.659 3.026 8.711 1.00 2.81 H new ATOM 465 N LEU B 11 1.012 -0.741 6.300 1.00 1.97 N ATOM 466 CA LEU B 11 0.879 -0.779 4.801 1.00 1.47 C ATOM 467 C LEU B 11 -0.593 -0.439 4.548 1.00 1.63 C ATOM 468 O LEU B 11 -0.876 0.567 3.929 1.00 1.27 O ATOM 469 CB LEU B 11 1.201 -2.190 4.243 1.00 1.40 C ATOM 470 CG LEU B 11 1.085 -2.210 2.705 1.00 1.06 C ATOM 471 CD1 LEU B 11 1.636 -3.517 2.203 1.00 2.41 C ATOM 472 CD2 LEU B 11 -0.371 -2.198 2.251 1.00 2.34 C ATOM 0 H LEU B 11 0.219 -0.258 6.721 1.00 1.97 H new ATOM 0 HA LEU B 11 1.569 -0.091 4.312 1.00 1.47 H new ATOM 0 HB2 LEU B 11 2.208 -2.482 4.540 1.00 1.40 H new ATOM 0 HB3 LEU B 11 0.517 -2.921 4.673 1.00 1.40 H new ATOM 0 HG LEU B 11 1.615 -1.335 2.328 1.00 1.06 H new ATOM 0 HD11 LEU B 11 1.562 -3.549 1.116 1.00 2.41 H new ATOM 0 HD12 LEU B 11 2.681 -3.609 2.499 1.00 2.41 H new ATOM 0 HD13 LEU B 11 1.064 -4.341 2.630 1.00 2.41 H new ATOM 0 HD21 LEU B 11 -0.413 -2.213 1.162 1.00 2.34 H new ATOM 0 HD22 LEU B 11 -0.882 -3.076 2.646 1.00 2.34 H new ATOM 0 HD23 LEU B 11 -0.860 -1.297 2.621 1.00 2.34 H new ATOM 484 N VAL B 12 -1.537 -1.233 4.987 1.00 2.22 N ATOM 485 CA VAL B 12 -2.975 -0.815 4.714 1.00 2.45 C ATOM 486 C VAL B 12 -3.123 0.645 5.197 1.00 2.33 C ATOM 487 O VAL B 12 -3.711 1.488 4.551 1.00 2.05 O ATOM 488 CB VAL B 12 -3.965 -1.725 5.473 1.00 3.10 C ATOM 489 CG1 VAL B 12 -3.548 -1.875 6.915 1.00 3.45 C ATOM 490 CG2 VAL B 12 -5.329 -1.030 5.485 1.00 3.20 C ATOM 0 H VAL B 12 -1.404 -2.107 5.496 1.00 2.22 H new ATOM 0 HA VAL B 12 -3.200 -0.903 3.651 1.00 2.45 H new ATOM 0 HB VAL B 12 -3.992 -2.700 4.986 1.00 3.10 H new ATOM 0 HG11 VAL B 12 -4.258 -2.520 7.434 1.00 3.45 H new ATOM 0 HG12 VAL B 12 -2.553 -2.319 6.962 1.00 3.45 H new ATOM 0 HG13 VAL B 12 -3.531 -0.895 7.393 1.00 3.45 H new ATOM 0 HG21 VAL B 12 -6.050 -1.652 6.016 1.00 3.20 H new ATOM 0 HG22 VAL B 12 -5.242 -0.066 5.987 1.00 3.20 H new ATOM 0 HG23 VAL B 12 -5.668 -0.876 4.461 1.00 3.20 H new ATOM 500 N GLU B 13 -2.565 0.876 6.353 1.00 2.60 N ATOM 501 CA GLU B 13 -2.540 2.194 7.039 1.00 2.65 C ATOM 502 C GLU B 13 -2.234 3.261 5.955 1.00 2.16 C ATOM 503 O GLU B 13 -2.820 4.321 5.846 1.00 2.18 O ATOM 504 CB GLU B 13 -1.478 1.926 8.088 1.00 3.18 C ATOM 505 CG GLU B 13 -1.124 3.157 8.886 1.00 2.32 C ATOM 506 CD GLU B 13 -0.096 2.790 9.948 1.00 2.42 C ATOM 507 OE1 GLU B 13 0.985 2.408 9.539 1.00 3.01 O ATOM 508 OE2 GLU B 13 -0.453 2.905 11.099 1.00 2.55 O ATOM 0 H GLU B 13 -2.092 0.145 6.884 1.00 2.60 H new ATOM 0 HA GLU B 13 -3.440 2.578 7.518 1.00 2.65 H new ATOM 0 HB2 GLU B 13 -1.830 1.148 8.765 1.00 3.18 H new ATOM 0 HB3 GLU B 13 -0.581 1.543 7.601 1.00 3.18 H new ATOM 0 HG2 GLU B 13 -0.724 3.929 8.228 1.00 2.32 H new ATOM 0 HG3 GLU B 13 -2.017 3.570 9.355 1.00 2.32 H new ATOM 515 N ALA B 14 -1.282 2.879 5.146 1.00 1.77 N ATOM 516 CA ALA B 14 -0.823 3.735 4.024 1.00 1.33 C ATOM 517 C ALA B 14 -1.930 3.830 2.957 1.00 0.94 C ATOM 518 O ALA B 14 -2.289 4.904 2.522 1.00 0.76 O ATOM 519 CB ALA B 14 0.496 3.095 3.470 1.00 1.15 C ATOM 0 H ALA B 14 -0.794 1.986 5.222 1.00 1.77 H new ATOM 0 HA ALA B 14 -0.617 4.756 4.345 1.00 1.33 H new ATOM 0 HB1 ALA B 14 0.870 3.694 2.640 1.00 1.15 H new ATOM 0 HB2 ALA B 14 1.245 3.063 4.261 1.00 1.15 H new ATOM 0 HB3 ALA B 14 0.291 2.082 3.123 1.00 1.15 H new ATOM 525 N LEU B 15 -2.451 2.715 2.539 1.00 0.98 N ATOM 526 CA LEU B 15 -3.551 2.734 1.503 1.00 0.96 C ATOM 527 C LEU B 15 -4.658 3.735 1.946 1.00 1.01 C ATOM 528 O LEU B 15 -5.122 4.552 1.182 1.00 0.81 O ATOM 529 CB LEU B 15 -4.140 1.311 1.370 1.00 1.39 C ATOM 530 CG LEU B 15 -3.065 0.285 0.999 1.00 1.61 C ATOM 531 CD1 LEU B 15 -3.773 -1.060 0.975 1.00 2.39 C ATOM 532 CD2 LEU B 15 -2.547 0.562 -0.418 1.00 2.24 C ATOM 0 H LEU B 15 -2.174 1.787 2.860 1.00 0.98 H new ATOM 0 HA LEU B 15 -3.154 3.051 0.539 1.00 0.96 H new ATOM 0 HB2 LEU B 15 -4.610 1.022 2.310 1.00 1.39 H new ATOM 0 HB3 LEU B 15 -4.921 1.310 0.610 1.00 1.39 H new ATOM 0 HG LEU B 15 -2.231 0.320 1.700 1.00 1.61 H new ATOM 0 HD11 LEU B 15 -3.060 -1.842 0.715 1.00 2.39 H new ATOM 0 HD12 LEU B 15 -4.196 -1.266 1.958 1.00 2.39 H new ATOM 0 HD13 LEU B 15 -4.572 -1.037 0.234 1.00 2.39 H new ATOM 0 HD21 LEU B 15 -1.783 -0.171 -0.676 1.00 2.24 H new ATOM 0 HD22 LEU B 15 -3.372 0.491 -1.127 1.00 2.24 H new ATOM 0 HD23 LEU B 15 -2.118 1.563 -0.459 1.00 2.24 H new ATOM 544 N TYR B 16 -5.017 3.610 3.195 1.00 1.38 N ATOM 545 CA TYR B 16 -6.066 4.457 3.873 1.00 1.48 C ATOM 546 C TYR B 16 -5.782 5.979 3.727 1.00 1.14 C ATOM 547 O TYR B 16 -6.663 6.815 3.758 1.00 1.05 O ATOM 548 CB TYR B 16 -6.079 4.002 5.359 1.00 2.06 C ATOM 549 CG TYR B 16 -7.372 4.374 6.117 1.00 2.43 C ATOM 550 CD1 TYR B 16 -8.414 5.090 5.551 1.00 3.04 C ATOM 551 CD2 TYR B 16 -7.496 3.967 7.429 1.00 2.89 C ATOM 552 CE1 TYR B 16 -9.546 5.384 6.287 1.00 3.70 C ATOM 553 CE2 TYR B 16 -8.633 4.267 8.156 1.00 3.32 C ATOM 554 CZ TYR B 16 -9.655 4.974 7.586 1.00 3.61 C ATOM 555 OH TYR B 16 -10.780 5.268 8.316 1.00 4.29 O ATOM 0 H TYR B 16 -4.604 2.914 3.816 1.00 1.38 H new ATOM 0 HA TYR B 16 -7.042 4.317 3.409 1.00 1.48 H new ATOM 0 HB2 TYR B 16 -5.945 2.921 5.399 1.00 2.06 H new ATOM 0 HB3 TYR B 16 -5.227 4.448 5.873 1.00 2.06 H new ATOM 0 HD1 TYR B 16 -8.341 5.421 4.526 1.00 3.04 H new ATOM 0 HD2 TYR B 16 -6.697 3.408 7.893 1.00 2.89 H new ATOM 0 HE1 TYR B 16 -10.351 5.942 5.832 1.00 3.70 H new ATOM 0 HE2 TYR B 16 -8.715 3.940 9.182 1.00 3.32 H new ATOM 0 HH TYR B 16 -10.689 4.899 9.220 1.00 4.29 H new ATOM 565 N LEU B 17 -4.521 6.261 3.583 1.00 1.10 N ATOM 566 CA LEU B 17 -4.012 7.660 3.421 1.00 1.03 C ATOM 567 C LEU B 17 -4.068 7.952 1.901 1.00 0.69 C ATOM 568 O LEU B 17 -4.600 8.961 1.484 1.00 0.70 O ATOM 569 CB LEU B 17 -2.585 7.639 4.036 1.00 1.39 C ATOM 570 CG LEU B 17 -1.980 9.040 4.203 1.00 1.14 C ATOM 571 CD1 LEU B 17 -0.704 8.873 5.024 1.00 1.90 C ATOM 572 CD2 LEU B 17 -1.552 9.598 2.845 1.00 0.60 C ATOM 0 H LEU B 17 -3.787 5.552 3.570 1.00 1.10 H new ATOM 0 HA LEU B 17 -4.576 8.450 3.918 1.00 1.03 H new ATOM 0 HB2 LEU B 17 -2.622 7.148 5.008 1.00 1.39 H new ATOM 0 HB3 LEU B 17 -1.931 7.041 3.401 1.00 1.39 H new ATOM 0 HG LEU B 17 -2.709 9.704 4.667 1.00 1.14 H new ATOM 0 HD11 LEU B 17 -0.235 9.846 5.170 1.00 1.90 H new ATOM 0 HD12 LEU B 17 -0.949 8.439 5.993 1.00 1.90 H new ATOM 0 HD13 LEU B 17 -0.015 8.214 4.496 1.00 1.90 H new ATOM 0 HD21 LEU B 17 -1.125 10.592 2.978 1.00 0.60 H new ATOM 0 HD22 LEU B 17 -0.806 8.939 2.400 1.00 0.60 H new ATOM 0 HD23 LEU B 17 -2.419 9.661 2.188 1.00 0.60 H new ATOM 584 N VAL B 18 -3.507 7.066 1.121 1.00 0.48 N ATOM 585 CA VAL B 18 -3.509 7.227 -0.384 1.00 0.28 C ATOM 586 C VAL B 18 -4.934 7.550 -0.908 1.00 0.50 C ATOM 587 O VAL B 18 -5.166 8.555 -1.552 1.00 0.90 O ATOM 588 CB VAL B 18 -3.020 5.935 -1.026 1.00 0.31 C ATOM 589 CG1 VAL B 18 -3.166 6.077 -2.555 1.00 1.08 C ATOM 590 CG2 VAL B 18 -1.563 5.751 -0.711 1.00 0.79 C ATOM 0 H VAL B 18 -3.039 6.224 1.456 1.00 0.48 H new ATOM 0 HA VAL B 18 -2.849 8.054 -0.645 1.00 0.28 H new ATOM 0 HB VAL B 18 -3.595 5.087 -0.653 1.00 0.31 H new ATOM 0 HG11 VAL B 18 -2.822 5.163 -3.040 1.00 1.08 H new ATOM 0 HG12 VAL B 18 -4.213 6.249 -2.806 1.00 1.08 H new ATOM 0 HG13 VAL B 18 -2.567 6.919 -2.901 1.00 1.08 H new ATOM 0 HG21 VAL B 18 -1.206 4.828 -1.167 1.00 0.79 H new ATOM 0 HG22 VAL B 18 -0.996 6.594 -1.106 1.00 0.79 H new ATOM 0 HG23 VAL B 18 -1.428 5.697 0.369 1.00 0.79 H new ATOM 600 N CYS B 19 -5.823 6.642 -0.606 1.00 0.46 N ATOM 601 CA CYS B 19 -7.254 6.757 -1.003 1.00 0.82 C ATOM 602 C CYS B 19 -8.014 6.804 0.348 1.00 0.86 C ATOM 603 O CYS B 19 -8.320 5.799 0.972 1.00 1.35 O ATOM 604 CB CYS B 19 -7.643 5.520 -1.840 1.00 1.48 C ATOM 605 SG CYS B 19 -6.515 5.020 -3.164 1.00 3.35 S ATOM 0 H CYS B 19 -5.606 5.795 -0.081 1.00 0.46 H new ATOM 0 HA CYS B 19 -7.479 7.630 -1.616 1.00 0.82 H new ATOM 0 HB2 CYS B 19 -7.759 4.676 -1.160 1.00 1.48 H new ATOM 0 HB3 CYS B 19 -8.621 5.708 -2.284 1.00 1.48 H new ATOM 611 N GLY B 20 -8.285 8.004 0.773 1.00 1.62 N ATOM 612 CA GLY B 20 -9.011 8.218 2.075 1.00 2.44 C ATOM 613 C GLY B 20 -10.455 8.694 1.915 1.00 2.48 C ATOM 614 O GLY B 20 -10.922 9.590 2.589 1.00 3.30 O ATOM 0 H GLY B 20 -8.036 8.860 0.277 1.00 1.62 H new ATOM 0 HA2 GLY B 20 -9.008 7.284 2.638 1.00 2.44 H new ATOM 0 HA3 GLY B 20 -8.462 8.950 2.668 1.00 2.44 H new ATOM 618 N GLU B 21 -11.104 8.038 1.007 1.00 1.78 N ATOM 619 CA GLU B 21 -12.545 8.284 0.629 1.00 1.97 C ATOM 620 C GLU B 21 -13.449 7.065 0.925 1.00 2.08 C ATOM 621 O GLU B 21 -14.455 7.089 1.604 1.00 2.68 O ATOM 622 CB GLU B 21 -12.577 8.644 -0.907 1.00 1.69 C ATOM 623 CG GLU B 21 -11.962 7.563 -1.914 1.00 1.00 C ATOM 624 CD GLU B 21 -10.582 7.125 -1.577 1.00 0.47 C ATOM 625 OE1 GLU B 21 -9.705 7.857 -1.955 1.00 0.89 O ATOM 626 OE2 GLU B 21 -10.518 6.084 -0.952 1.00 1.37 O ATOM 0 H GLU B 21 -10.675 7.286 0.467 1.00 1.78 H new ATOM 0 HA GLU B 21 -12.940 9.102 1.231 1.00 1.97 H new ATOM 0 HB2 GLU B 21 -13.614 8.823 -1.192 1.00 1.69 H new ATOM 0 HB3 GLU B 21 -12.041 9.583 -1.047 1.00 1.69 H new ATOM 0 HG2 GLU B 21 -12.613 6.689 -1.932 1.00 1.00 H new ATOM 0 HG3 GLU B 21 -11.962 7.981 -2.921 1.00 1.00 H new ATOM 633 N ARG B 22 -12.970 6.023 0.345 1.00 1.51 N ATOM 634 CA ARG B 22 -13.487 4.648 0.339 1.00 1.47 C ATOM 635 C ARG B 22 -12.575 3.656 1.060 1.00 0.70 C ATOM 636 O ARG B 22 -12.958 2.673 1.675 1.00 0.64 O ATOM 637 CB ARG B 22 -13.637 4.334 -1.103 1.00 2.01 C ATOM 638 CG ARG B 22 -14.131 2.919 -1.317 1.00 2.81 C ATOM 639 CD ARG B 22 -12.901 2.137 -1.675 1.00 3.19 C ATOM 640 NE ARG B 22 -13.316 0.720 -1.476 1.00 4.23 N ATOM 641 CZ ARG B 22 -12.644 -0.084 -0.783 1.00 4.34 C ATOM 642 NH1 ARG B 22 -12.578 0.045 0.460 1.00 3.66 N ATOM 643 NH2 ARG B 22 -12.073 -0.982 -1.425 1.00 5.48 N ATOM 0 H ARG B 22 -12.113 6.091 -0.204 1.00 1.51 H new ATOM 0 HA ARG B 22 -14.425 4.565 0.888 1.00 1.47 H new ATOM 0 HB2 ARG B 22 -14.335 5.036 -1.558 1.00 2.01 H new ATOM 0 HB3 ARG B 22 -12.679 4.466 -1.606 1.00 2.01 H new ATOM 0 HG2 ARG B 22 -14.604 2.524 -0.418 1.00 2.81 H new ATOM 0 HG3 ARG B 22 -14.874 2.875 -2.113 1.00 2.81 H new ATOM 0 HD2 ARG B 22 -12.593 2.324 -2.704 1.00 3.19 H new ATOM 0 HD3 ARG B 22 -12.058 2.401 -1.037 1.00 3.19 H new ATOM 0 HE ARG B 22 -14.175 0.392 -1.917 1.00 4.23 H new ATOM 0 HH11 ARG B 22 -13.073 0.809 0.920 1.00 3.66 H new ATOM 0 HH12 ARG B 22 -12.029 -0.614 1.013 1.00 3.66 H new ATOM 0 HH21 ARG B 22 -12.171 -1.025 -2.439 1.00 5.48 H new ATOM 0 HH22 ARG B 22 -11.507 -1.676 -0.937 1.00 5.48 H new ATOM 657 N GLY B 23 -11.338 3.969 0.879 1.00 1.61 N ATOM 658 CA GLY B 23 -10.212 3.199 1.462 1.00 2.49 C ATOM 659 C GLY B 23 -9.438 2.299 0.520 1.00 2.60 C ATOM 660 O GLY B 23 -8.709 2.700 -0.359 1.00 4.21 O ATOM 0 H GLY B 23 -11.041 4.770 0.321 1.00 1.61 H new ATOM 0 HA2 GLY B 23 -9.512 3.906 1.908 1.00 2.49 H new ATOM 0 HA3 GLY B 23 -10.604 2.585 2.273 1.00 2.49 H new ATOM 664 N PHE B 24 -9.632 1.035 0.712 1.00 1.09 N ATOM 665 CA PHE B 24 -8.900 0.014 -0.132 1.00 1.62 C ATOM 666 C PHE B 24 -9.467 -1.425 -0.076 1.00 1.11 C ATOM 667 O PHE B 24 -10.504 -1.666 0.514 1.00 1.57 O ATOM 668 CB PHE B 24 -7.457 0.105 0.408 1.00 2.70 C ATOM 669 CG PHE B 24 -7.668 0.095 1.932 1.00 1.82 C ATOM 670 CD1 PHE B 24 -8.018 -1.068 2.572 1.00 1.73 C ATOM 671 CD2 PHE B 24 -7.550 1.263 2.658 1.00 1.99 C ATOM 672 CE1 PHE B 24 -8.251 -1.081 3.928 1.00 1.94 C ATOM 673 CE2 PHE B 24 -7.783 1.254 4.016 1.00 1.16 C ATOM 674 CZ PHE B 24 -8.133 0.084 4.651 1.00 1.21 C ATOM 0 H PHE B 24 -10.262 0.645 1.413 1.00 1.09 H new ATOM 0 HA PHE B 24 -8.996 0.235 -1.195 1.00 1.62 H new ATOM 0 HB2 PHE B 24 -6.847 -0.736 0.078 1.00 2.70 H new ATOM 0 HB3 PHE B 24 -6.956 1.013 0.074 1.00 2.70 H new ATOM 0 HD1 PHE B 24 -8.111 -1.982 2.005 1.00 1.73 H new ATOM 0 HD2 PHE B 24 -7.275 2.182 2.162 1.00 1.99 H new ATOM 0 HE1 PHE B 24 -8.525 -2.001 4.423 1.00 1.94 H new ATOM 0 HE2 PHE B 24 -7.691 2.168 4.584 1.00 1.16 H new ATOM 0 HZ PHE B 24 -8.315 0.080 5.716 1.00 1.21 H new ATOM 684 N PHE B 25 -8.781 -2.343 -0.704 1.00 0.51 N ATOM 685 CA PHE B 25 -9.226 -3.790 -0.700 1.00 0.18 C ATOM 686 C PHE B 25 -8.059 -4.728 -0.278 1.00 0.31 C ATOM 687 O PHE B 25 -8.245 -5.674 0.457 1.00 1.88 O ATOM 688 CB PHE B 25 -9.777 -4.168 -2.128 1.00 0.79 C ATOM 689 CG PHE B 25 -8.756 -4.126 -3.270 1.00 1.62 C ATOM 690 CD1 PHE B 25 -7.741 -5.055 -3.361 1.00 3.38 C ATOM 691 CD2 PHE B 25 -8.853 -3.151 -4.234 1.00 1.84 C ATOM 692 CE1 PHE B 25 -6.838 -5.008 -4.400 1.00 4.94 C ATOM 693 CE2 PHE B 25 -7.952 -3.098 -5.276 1.00 3.48 C ATOM 694 CZ PHE B 25 -6.944 -4.028 -5.359 1.00 4.94 C ATOM 0 H PHE B 25 -7.924 -2.162 -1.226 1.00 0.51 H new ATOM 0 HA PHE B 25 -10.024 -3.920 0.032 1.00 0.18 H new ATOM 0 HB2 PHE B 25 -10.199 -5.172 -2.080 1.00 0.79 H new ATOM 0 HB3 PHE B 25 -10.595 -3.490 -2.372 1.00 0.79 H new ATOM 0 HD1 PHE B 25 -7.653 -5.827 -2.611 1.00 3.38 H new ATOM 0 HD2 PHE B 25 -9.644 -2.418 -4.174 1.00 1.84 H new ATOM 0 HE1 PHE B 25 -6.047 -5.741 -4.462 1.00 4.94 H new ATOM 0 HE2 PHE B 25 -8.038 -2.326 -6.026 1.00 3.48 H new ATOM 0 HZ PHE B 25 -6.237 -3.990 -6.175 1.00 4.94 H new ATOM 704 N TYR B 26 -6.879 -4.427 -0.753 1.00 1.34 N ATOM 705 CA TYR B 26 -5.631 -5.229 -0.448 1.00 1.44 C ATOM 706 C TYR B 26 -5.737 -6.543 0.408 1.00 0.78 C ATOM 707 O TYR B 26 -5.643 -7.614 -0.149 1.00 1.52 O ATOM 708 CB TYR B 26 -4.654 -4.148 0.173 1.00 2.59 C ATOM 709 CG TYR B 26 -3.761 -4.664 1.316 1.00 2.22 C ATOM 710 CD1 TYR B 26 -2.605 -5.378 1.074 1.00 3.07 C ATOM 711 CD2 TYR B 26 -4.126 -4.417 2.625 1.00 1.47 C ATOM 712 CE1 TYR B 26 -1.832 -5.837 2.130 1.00 3.02 C ATOM 713 CE2 TYR B 26 -3.349 -4.880 3.668 1.00 1.16 C ATOM 714 CZ TYR B 26 -2.207 -5.587 3.425 1.00 1.95 C ATOM 715 OH TYR B 26 -1.466 -6.036 4.489 1.00 2.07 O ATOM 0 H TYR B 26 -6.712 -3.628 -1.365 1.00 1.34 H new ATOM 0 HA TYR B 26 -5.287 -5.700 -1.369 1.00 1.44 H new ATOM 0 HB2 TYR B 26 -4.016 -3.758 -0.620 1.00 2.59 H new ATOM 0 HB3 TYR B 26 -5.248 -3.313 0.544 1.00 2.59 H new ATOM 0 HD1 TYR B 26 -2.301 -5.580 0.058 1.00 3.07 H new ATOM 0 HD2 TYR B 26 -5.026 -3.858 2.834 1.00 1.47 H new ATOM 0 HE1 TYR B 26 -0.929 -6.395 1.931 1.00 3.02 H new ATOM 0 HE2 TYR B 26 -3.648 -4.681 4.687 1.00 1.16 H new ATOM 0 HH TYR B 26 -0.521 -6.085 4.232 1.00 2.07 H new