USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 317 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 26 LYS NZ :NH3+ -125:sc= -0.356 (180deg=-0.66) USER MOD Set 1.2: A 29 GLN : amide:sc= 0.00359 X(o=-0.35,f=-0.75) USER MOD Set 2.1: A 8 MET CE :methyl 160:sc= -2.51! (180deg=-3.66) USER MOD Set 2.2: A 14 HIS : no HD1:sc= 0.127 K(o=-2.2,f=-3.2) USER MOD Set 2.3: A 16 ASN : amide:sc= 0.139 K(o=-2.2,f=-2.8) USER MOD Set 3.1: A 3 SER OG : rot -58:sc= 0.438 USER MOD Set 3.2: A 6 GLN : amide:sc= 0.433 K(o=0.87,f=-2.1) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HE2:sc= 0.457 K(o=0.46,f=-2.2!) USER MOD Single : A 10 ASN : amide:sc= -0.2 K(o=-0.2,f=-1.1) USER MOD Single : A 13 LYS NZ :NH3+ -170:sc= 0.416 (180deg=0.297) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 148:sc= -0.201 (180deg=-1.91!) USER MOD Single : A 27 LYS NZ :NH3+ 162:sc= -0.146 (180deg=-0.359) USER MOD Single : A 32 HIS : no HD1:sc= -0.387 X(o=-0.39,f=-0.74) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -23.046 0.223 2.308 1.00 0.00 N ATOM 2 CA SER A 1 -22.852 1.358 1.348 1.00 0.00 C ATOM 3 C SER A 1 -21.408 1.369 0.840 1.00 0.00 C ATOM 4 O SER A 1 -20.516 1.867 1.505 1.00 0.00 O ATOM 5 CB SER A 1 -23.186 2.692 2.035 1.00 0.00 C ATOM 6 OG SER A 1 -24.590 2.767 2.258 1.00 0.00 O ATOM 0 H1 SER A 1 -24.028 0.221 2.649 1.00 0.00 H new ATOM 0 H2 SER A 1 -22.845 -0.677 1.827 1.00 0.00 H new ATOM 0 H3 SER A 1 -22.400 0.336 3.115 1.00 0.00 H new ATOM 0 HA SER A 1 -23.523 1.226 0.499 1.00 0.00 H new ATOM 0 HB2 SER A 1 -22.651 2.771 2.981 1.00 0.00 H new ATOM 0 HB3 SER A 1 -22.860 3.526 1.414 1.00 0.00 H new ATOM 0 HG SER A 1 -24.807 3.616 2.698 1.00 0.00 H new ATOM 14 N VAL A 2 -21.197 0.814 -0.349 1.00 0.00 N ATOM 15 CA VAL A 2 -19.836 0.752 -0.994 1.00 0.00 C ATOM 16 C VAL A 2 -18.872 -0.181 -0.213 1.00 0.00 C ATOM 17 O VAL A 2 -19.078 -0.486 0.954 1.00 0.00 O ATOM 18 CB VAL A 2 -19.276 2.198 -1.167 1.00 0.00 C ATOM 19 CG1 VAL A 2 -18.103 2.505 -0.218 1.00 0.00 C ATOM 20 CG2 VAL A 2 -18.820 2.382 -2.615 1.00 0.00 C ATOM 0 H VAL A 2 -21.938 0.392 -0.909 1.00 0.00 H new ATOM 0 HA VAL A 2 -19.929 0.309 -1.985 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.078 2.892 -0.916 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -17.757 3.525 -0.386 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.434 2.399 0.815 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -17.287 1.809 -0.411 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -18.427 3.390 -2.747 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -18.041 1.655 -2.846 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -19.667 2.232 -3.285 1.00 0.00 H new ATOM 30 N SER A 3 -17.822 -0.629 -0.877 1.00 0.00 N ATOM 31 CA SER A 3 -16.812 -1.544 -0.235 1.00 0.00 C ATOM 32 C SER A 3 -15.603 -1.709 -1.172 1.00 0.00 C ATOM 33 O SER A 3 -15.727 -2.233 -2.270 1.00 0.00 O ATOM 34 CB SER A 3 -17.443 -2.920 0.036 1.00 0.00 C ATOM 35 OG SER A 3 -16.985 -3.410 1.291 1.00 0.00 O ATOM 0 H SER A 3 -17.621 -0.395 -1.849 1.00 0.00 H new ATOM 0 HA SER A 3 -16.487 -1.110 0.711 1.00 0.00 H new ATOM 0 HB2 SER A 3 -18.530 -2.840 0.039 1.00 0.00 H new ATOM 0 HB3 SER A 3 -17.177 -3.617 -0.758 1.00 0.00 H new ATOM 0 HG SER A 3 -16.007 -3.470 1.281 1.00 0.00 H new ATOM 41 N GLU A 4 -14.442 -1.247 -0.747 1.00 0.00 N ATOM 42 CA GLU A 4 -13.204 -1.347 -1.603 1.00 0.00 C ATOM 43 C GLU A 4 -11.921 -1.286 -0.730 1.00 0.00 C ATOM 44 O GLU A 4 -10.914 -0.713 -1.122 1.00 0.00 O ATOM 45 CB GLU A 4 -13.217 -0.212 -2.661 1.00 0.00 C ATOM 46 CG GLU A 4 -13.239 1.189 -2.000 1.00 0.00 C ATOM 47 CD GLU A 4 -14.660 1.553 -1.532 1.00 0.00 C ATOM 48 OE1 GLU A 4 -15.538 1.679 -2.373 1.00 0.00 O ATOM 49 OE2 GLU A 4 -14.844 1.696 -0.334 1.00 0.00 O ATOM 0 H GLU A 4 -14.298 -0.803 0.160 1.00 0.00 H new ATOM 0 HA GLU A 4 -13.201 -2.308 -2.117 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -12.337 -0.299 -3.299 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -14.090 -0.324 -3.304 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -12.556 1.205 -1.150 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -12.883 1.936 -2.709 1.00 0.00 H new ATOM 56 N ILE A 5 -11.952 -1.899 0.441 1.00 0.00 N ATOM 57 CA ILE A 5 -10.752 -1.916 1.358 1.00 0.00 C ATOM 58 C ILE A 5 -10.440 -3.355 1.852 1.00 0.00 C ATOM 59 O ILE A 5 -9.554 -3.560 2.662 1.00 0.00 O ATOM 60 CB ILE A 5 -11.042 -0.959 2.533 1.00 0.00 C ATOM 61 CG1 ILE A 5 -9.724 -0.442 3.135 1.00 0.00 C ATOM 62 CG2 ILE A 5 -11.881 -1.643 3.629 1.00 0.00 C ATOM 63 CD1 ILE A 5 -9.149 0.669 2.249 1.00 0.00 C ATOM 0 H ILE A 5 -12.767 -2.394 0.804 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.864 -1.581 0.821 1.00 0.00 H new ATOM 0 HB ILE A 5 -11.618 -0.121 2.140 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.897 -0.063 4.142 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -9.007 -1.259 3.221 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.065 -0.938 4.440 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -12.832 -1.969 3.209 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -11.340 -2.507 4.015 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -8.216 1.032 2.680 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.959 0.276 1.250 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -9.863 1.490 2.186 1.00 0.00 H new ATOM 75 N GLN A 6 -11.151 -4.334 1.342 1.00 0.00 N ATOM 76 CA GLN A 6 -10.938 -5.768 1.725 1.00 0.00 C ATOM 77 C GLN A 6 -9.569 -6.236 1.199 1.00 0.00 C ATOM 78 O GLN A 6 -8.833 -6.910 1.901 1.00 0.00 O ATOM 79 CB GLN A 6 -12.063 -6.612 1.105 1.00 0.00 C ATOM 80 CG GLN A 6 -13.405 -6.304 1.798 1.00 0.00 C ATOM 81 CD GLN A 6 -14.193 -5.268 0.978 1.00 0.00 C ATOM 82 OE1 GLN A 6 -14.077 -4.080 1.208 1.00 0.00 O ATOM 83 NE2 GLN A 6 -14.988 -5.666 0.022 1.00 0.00 N ATOM 0 H GLN A 6 -11.892 -4.193 0.656 1.00 0.00 H new ATOM 0 HA GLN A 6 -10.955 -5.880 2.809 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -12.140 -6.401 0.038 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -11.829 -7.672 1.204 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -13.989 -7.219 1.902 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -13.226 -5.924 2.804 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -15.089 -6.662 -0.176 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -15.508 -4.981 -0.527 1.00 0.00 H new ATOM 92 N LEU A 7 -9.215 -5.844 -0.022 1.00 0.00 N ATOM 93 CA LEU A 7 -7.880 -6.217 -0.603 1.00 0.00 C ATOM 94 C LEU A 7 -6.767 -5.510 0.193 1.00 0.00 C ATOM 95 O LEU A 7 -5.741 -6.099 0.449 1.00 0.00 O ATOM 96 CB LEU A 7 -7.806 -5.788 -2.080 1.00 0.00 C ATOM 97 CG LEU A 7 -8.349 -6.905 -2.985 1.00 0.00 C ATOM 98 CD1 LEU A 7 -9.878 -6.816 -3.069 1.00 0.00 C ATOM 99 CD2 LEU A 7 -7.756 -6.754 -4.390 1.00 0.00 C ATOM 0 H LEU A 7 -9.803 -5.280 -0.636 1.00 0.00 H new ATOM 0 HA LEU A 7 -7.751 -7.298 -0.542 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.383 -4.875 -2.231 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -6.774 -5.561 -2.349 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.068 -7.871 -2.566 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.254 -7.611 -3.712 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.304 -6.924 -2.072 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.164 -5.849 -3.483 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -8.140 -7.545 -5.034 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.036 -5.784 -4.801 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.670 -6.825 -4.336 1.00 0.00 H new ATOM 111 N MET A 8 -6.987 -4.260 0.601 1.00 0.00 N ATOM 112 CA MET A 8 -5.961 -3.503 1.410 1.00 0.00 C ATOM 113 C MET A 8 -5.865 -4.100 2.831 1.00 0.00 C ATOM 114 O MET A 8 -4.792 -4.127 3.411 1.00 0.00 O ATOM 115 CB MET A 8 -6.359 -2.019 1.513 1.00 0.00 C ATOM 116 CG MET A 8 -6.104 -1.305 0.180 1.00 0.00 C ATOM 117 SD MET A 8 -7.659 -1.173 -0.737 1.00 0.00 S ATOM 118 CE MET A 8 -7.241 -2.315 -2.073 1.00 0.00 C ATOM 0 H MET A 8 -7.840 -3.736 0.403 1.00 0.00 H new ATOM 0 HA MET A 8 -4.995 -3.587 0.912 1.00 0.00 H new ATOM 0 HB2 MET A 8 -7.412 -1.936 1.782 1.00 0.00 H new ATOM 0 HB3 MET A 8 -5.788 -1.537 2.307 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.689 -0.313 0.359 1.00 0.00 H new ATOM 0 HG3 MET A 8 -5.369 -1.857 -0.406 1.00 0.00 H new ATOM 0 HE1 MET A 8 -8.155 -2.661 -2.555 1.00 0.00 H new ATOM 0 HE2 MET A 8 -6.615 -1.805 -2.805 1.00 0.00 H new ATOM 0 HE3 MET A 8 -6.700 -3.169 -1.666 1.00 0.00 H new ATOM 128 N HIS A 9 -6.970 -4.602 3.382 1.00 0.00 N ATOM 129 CA HIS A 9 -6.937 -5.238 4.749 1.00 0.00 C ATOM 130 C HIS A 9 -5.966 -6.438 4.709 1.00 0.00 C ATOM 131 O HIS A 9 -5.183 -6.636 5.623 1.00 0.00 O ATOM 132 CB HIS A 9 -8.349 -5.716 5.136 1.00 0.00 C ATOM 133 CG HIS A 9 -9.029 -4.667 5.977 1.00 0.00 C ATOM 134 ND1 HIS A 9 -9.324 -3.402 5.490 1.00 0.00 N ATOM 135 CD2 HIS A 9 -9.477 -4.682 7.273 1.00 0.00 C ATOM 136 CE1 HIS A 9 -9.923 -2.716 6.480 1.00 0.00 C ATOM 137 NE2 HIS A 9 -10.041 -3.449 7.589 1.00 0.00 N ATOM 0 H HIS A 9 -7.888 -4.594 2.937 1.00 0.00 H new ATOM 0 HA HIS A 9 -6.600 -4.513 5.490 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -8.935 -5.912 4.238 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -8.287 -6.654 5.688 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -9.123 -3.055 4.552 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -9.403 -5.523 7.947 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -10.267 -1.696 6.389 1.00 0.00 H new ATOM 145 N ASN A 10 -5.993 -7.202 3.625 1.00 0.00 N ATOM 146 CA ASN A 10 -5.064 -8.356 3.456 1.00 0.00 C ATOM 147 C ASN A 10 -3.987 -7.936 2.430 1.00 0.00 C ATOM 148 O ASN A 10 -4.127 -8.185 1.246 1.00 0.00 O ATOM 149 CB ASN A 10 -5.865 -9.578 2.956 1.00 0.00 C ATOM 150 CG ASN A 10 -4.941 -10.795 2.792 1.00 0.00 C ATOM 151 OD1 ASN A 10 -4.679 -11.221 1.686 1.00 0.00 O ATOM 152 ND2 ASN A 10 -4.431 -11.374 3.847 1.00 0.00 N ATOM 0 H ASN A 10 -6.635 -7.061 2.845 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.585 -8.630 4.396 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -6.662 -9.811 3.662 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -6.341 -9.344 2.004 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -3.816 -12.180 3.739 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -4.648 -11.020 4.778 1.00 0.00 H new ATOM 159 N LEU A 11 -2.924 -7.274 2.891 1.00 0.00 N ATOM 160 CA LEU A 11 -1.807 -6.789 1.977 1.00 0.00 C ATOM 161 C LEU A 11 -2.324 -5.668 1.032 1.00 0.00 C ATOM 162 O LEU A 11 -3.370 -5.106 1.264 1.00 0.00 O ATOM 163 CB LEU A 11 -1.249 -7.962 1.145 1.00 0.00 C ATOM 164 CG LEU A 11 -0.552 -8.986 2.059 1.00 0.00 C ATOM 165 CD1 LEU A 11 -1.486 -10.173 2.323 1.00 0.00 C ATOM 166 CD2 LEU A 11 0.726 -9.491 1.378 1.00 0.00 C ATOM 0 H LEU A 11 -2.784 -7.048 3.876 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.008 -6.383 2.597 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.058 -8.445 0.598 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.543 -7.587 0.404 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.302 -8.507 3.006 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.985 -10.893 2.970 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.395 -9.819 2.809 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.742 -10.652 1.378 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.220 -10.216 2.024 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.470 -9.965 0.430 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.397 -8.652 1.195 1.00 0.00 H new ATOM 178 N GLY A 12 -1.592 -5.335 -0.027 1.00 0.00 N ATOM 179 CA GLY A 12 -2.046 -4.260 -0.974 1.00 0.00 C ATOM 180 C GLY A 12 -2.974 -4.867 -2.036 1.00 0.00 C ATOM 181 O GLY A 12 -4.187 -4.780 -1.924 1.00 0.00 O ATOM 0 H GLY A 12 -0.700 -5.767 -0.268 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.568 -3.475 -0.426 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.184 -3.795 -1.453 1.00 0.00 H new ATOM 185 N LYS A 13 -2.393 -5.464 -3.076 1.00 0.00 N ATOM 186 CA LYS A 13 -3.187 -6.088 -4.215 1.00 0.00 C ATOM 187 C LYS A 13 -4.088 -5.039 -4.936 1.00 0.00 C ATOM 188 O LYS A 13 -5.002 -5.404 -5.655 1.00 0.00 O ATOM 189 CB LYS A 13 -4.052 -7.251 -3.683 1.00 0.00 C ATOM 190 CG LYS A 13 -3.155 -8.418 -3.237 1.00 0.00 C ATOM 191 CD LYS A 13 -3.334 -8.673 -1.733 1.00 0.00 C ATOM 192 CE LYS A 13 -4.550 -9.584 -1.490 1.00 0.00 C ATOM 193 NZ LYS A 13 -5.720 -8.764 -1.051 1.00 0.00 N ATOM 0 H LYS A 13 -1.382 -5.546 -3.184 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.473 -6.469 -4.945 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.659 -6.909 -2.845 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.740 -7.587 -4.459 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.407 -9.317 -3.799 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.112 -8.189 -3.454 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.436 -9.137 -1.326 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.469 -7.726 -1.210 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.797 -10.127 -2.402 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.311 -10.329 -0.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.483 -9.393 -0.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.433 -8.138 -0.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.060 -8.190 -1.849 1.00 0.00 H new ATOM 207 N HIS A 14 -3.800 -3.751 -4.754 1.00 0.00 N ATOM 208 CA HIS A 14 -4.566 -2.611 -5.385 1.00 0.00 C ATOM 209 C HIS A 14 -4.179 -1.337 -4.617 1.00 0.00 C ATOM 210 O HIS A 14 -4.258 -1.291 -3.396 1.00 0.00 O ATOM 211 CB HIS A 14 -6.095 -2.833 -5.319 1.00 0.00 C ATOM 212 CG HIS A 14 -6.855 -1.643 -5.864 1.00 0.00 C ATOM 213 ND1 HIS A 14 -7.998 -1.154 -5.249 1.00 0.00 N ATOM 214 CD2 HIS A 14 -6.668 -0.863 -6.980 1.00 0.00 C ATOM 215 CE1 HIS A 14 -8.452 -0.130 -5.992 1.00 0.00 C ATOM 216 NE2 HIS A 14 -7.678 0.090 -7.059 1.00 0.00 N ATOM 0 H HIS A 14 -3.028 -3.438 -4.165 1.00 0.00 H new ATOM 0 HA HIS A 14 -4.312 -2.535 -6.442 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -6.359 -3.725 -5.887 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -6.393 -3.014 -4.286 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -5.860 -0.973 -7.688 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -9.335 0.445 -5.755 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -7.801 0.804 -7.777 1.00 0.00 H new ATOM 224 N LEU A 15 -3.729 -0.331 -5.325 1.00 0.00 N ATOM 225 CA LEU A 15 -3.285 0.942 -4.660 1.00 0.00 C ATOM 226 C LEU A 15 -3.404 2.126 -5.641 1.00 0.00 C ATOM 227 O LEU A 15 -2.818 2.114 -6.714 1.00 0.00 O ATOM 228 CB LEU A 15 -1.817 0.767 -4.207 1.00 0.00 C ATOM 229 CG LEU A 15 -1.681 0.998 -2.696 1.00 0.00 C ATOM 230 CD1 LEU A 15 -0.334 0.444 -2.220 1.00 0.00 C ATOM 231 CD2 LEU A 15 -1.737 2.494 -2.386 1.00 0.00 C ATOM 0 H LEU A 15 -3.648 -0.333 -6.342 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.918 1.153 -3.798 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.471 -0.236 -4.459 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.180 1.468 -4.745 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.499 0.492 -2.184 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.233 0.606 -1.147 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.284 -0.624 -2.432 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.475 0.956 -2.742 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.640 2.647 -1.311 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.922 3.003 -2.900 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.690 2.900 -2.725 1.00 0.00 H new ATOM 243 N ASN A 16 -4.160 3.143 -5.268 1.00 0.00 N ATOM 244 CA ASN A 16 -4.348 4.359 -6.155 1.00 0.00 C ATOM 245 C ASN A 16 -4.053 5.645 -5.366 1.00 0.00 C ATOM 246 O ASN A 16 -3.639 5.592 -4.225 1.00 0.00 O ATOM 247 CB ASN A 16 -5.796 4.424 -6.700 1.00 0.00 C ATOM 248 CG ASN A 16 -6.813 3.983 -5.637 1.00 0.00 C ATOM 249 OD1 ASN A 16 -7.231 4.774 -4.818 1.00 0.00 O ATOM 250 ND2 ASN A 16 -7.223 2.747 -5.613 1.00 0.00 N ATOM 0 H ASN A 16 -4.660 3.186 -4.380 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.654 4.273 -6.991 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.021 5.441 -7.021 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.885 3.785 -7.579 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.894 2.446 -4.906 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.873 2.080 -6.301 1.00 0.00 H new ATOM 257 N SER A 17 -4.281 6.801 -5.980 1.00 0.00 N ATOM 258 CA SER A 17 -4.035 8.130 -5.291 1.00 0.00 C ATOM 259 C SER A 17 -4.753 8.163 -3.923 1.00 0.00 C ATOM 260 O SER A 17 -5.788 7.538 -3.752 1.00 0.00 O ATOM 261 CB SER A 17 -4.556 9.278 -6.163 1.00 0.00 C ATOM 262 OG SER A 17 -3.756 9.382 -7.334 1.00 0.00 O ATOM 0 H SER A 17 -4.629 6.880 -6.935 1.00 0.00 H new ATOM 0 HA SER A 17 -2.962 8.247 -5.138 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.596 9.100 -6.435 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.528 10.214 -5.606 1.00 0.00 H new ATOM 0 HG SER A 17 -4.089 10.114 -7.894 1.00 0.00 H new ATOM 268 N MET A 18 -4.163 8.849 -2.945 1.00 0.00 N ATOM 269 CA MET A 18 -4.710 8.926 -1.525 1.00 0.00 C ATOM 270 C MET A 18 -4.186 7.718 -0.739 1.00 0.00 C ATOM 271 O MET A 18 -3.588 7.861 0.310 1.00 0.00 O ATOM 272 CB MET A 18 -6.253 8.992 -1.472 1.00 0.00 C ATOM 273 CG MET A 18 -6.708 9.551 -0.116 1.00 0.00 C ATOM 274 SD MET A 18 -7.845 8.380 0.675 1.00 0.00 S ATOM 275 CE MET A 18 -6.598 7.357 1.500 1.00 0.00 C ATOM 0 H MET A 18 -3.299 9.374 -3.078 1.00 0.00 H new ATOM 0 HA MET A 18 -4.362 9.856 -1.075 1.00 0.00 H new ATOM 0 HB2 MET A 18 -6.626 9.623 -2.279 1.00 0.00 H new ATOM 0 HB3 MET A 18 -6.673 7.998 -1.624 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.844 9.724 0.526 1.00 0.00 H new ATOM 0 HG3 MET A 18 -7.200 10.514 -0.255 1.00 0.00 H new ATOM 0 HE1 MET A 18 -7.004 6.971 2.435 1.00 0.00 H new ATOM 0 HE2 MET A 18 -6.324 6.524 0.852 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.714 7.959 1.710 1.00 0.00 H new ATOM 285 N GLU A 19 -4.351 6.546 -1.283 1.00 0.00 N ATOM 286 CA GLU A 19 -3.800 5.304 -0.646 1.00 0.00 C ATOM 287 C GLU A 19 -2.283 5.276 -0.939 1.00 0.00 C ATOM 288 O GLU A 19 -1.493 4.898 -0.099 1.00 0.00 O ATOM 289 CB GLU A 19 -4.428 4.035 -1.260 1.00 0.00 C ATOM 290 CG GLU A 19 -5.962 4.114 -1.283 1.00 0.00 C ATOM 291 CD GLU A 19 -6.537 2.740 -1.663 1.00 0.00 C ATOM 292 OE1 GLU A 19 -6.314 2.306 -2.787 1.00 0.00 O ATOM 293 OE2 GLU A 19 -7.188 2.142 -0.822 1.00 0.00 O ATOM 0 H GLU A 19 -4.852 6.387 -2.157 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.019 5.317 0.422 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.055 3.899 -2.275 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.117 3.161 -0.687 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.336 4.420 -0.306 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.288 4.868 -2.000 1.00 0.00 H new ATOM 300 N ARG A 20 -1.900 5.670 -2.155 1.00 0.00 N ATOM 301 CA ARG A 20 -0.462 5.677 -2.600 1.00 0.00 C ATOM 302 C ARG A 20 0.385 6.711 -1.851 1.00 0.00 C ATOM 303 O ARG A 20 1.552 6.488 -1.614 1.00 0.00 O ATOM 304 CB ARG A 20 -0.405 5.945 -4.121 1.00 0.00 C ATOM 305 CG ARG A 20 -0.791 4.677 -4.911 1.00 0.00 C ATOM 306 CD ARG A 20 0.363 3.666 -4.899 1.00 0.00 C ATOM 307 NE ARG A 20 0.256 2.743 -6.069 1.00 0.00 N ATOM 308 CZ ARG A 20 1.278 1.999 -6.408 1.00 0.00 C ATOM 309 NH1 ARG A 20 1.653 1.009 -5.631 1.00 0.00 N ATOM 310 NH2 ARG A 20 1.924 2.249 -7.520 1.00 0.00 N ATOM 0 H ARG A 20 -2.552 5.994 -2.869 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.038 4.700 -2.369 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.082 6.760 -4.378 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.599 6.264 -4.402 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.682 4.226 -4.474 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.039 4.943 -5.939 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.317 4.192 -4.929 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.344 3.093 -3.972 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.612 2.693 -6.603 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.148 0.821 -4.765 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.449 0.428 -5.894 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.630 3.021 -8.118 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.721 1.671 -7.788 1.00 0.00 H new ATOM 324 N VAL A 21 -0.190 7.807 -1.465 1.00 0.00 N ATOM 325 CA VAL A 21 0.579 8.861 -0.689 1.00 0.00 C ATOM 326 C VAL A 21 0.929 8.308 0.711 1.00 0.00 C ATOM 327 O VAL A 21 2.034 8.490 1.198 1.00 0.00 O ATOM 328 CB VAL A 21 -0.242 10.174 -0.617 1.00 0.00 C ATOM 329 CG1 VAL A 21 -1.667 9.884 -0.159 1.00 0.00 C ATOM 330 CG2 VAL A 21 0.415 11.176 0.344 1.00 0.00 C ATOM 0 H VAL A 21 -1.167 8.038 -1.646 1.00 0.00 H new ATOM 0 HA VAL A 21 1.513 9.098 -1.198 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.268 10.611 -1.615 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.231 10.816 -0.113 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.145 9.205 -0.865 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.645 9.424 0.829 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.178 12.090 0.379 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.470 10.741 1.342 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.421 11.410 -0.005 1.00 0.00 H new ATOM 340 N GLU A 22 0.016 7.580 1.304 1.00 0.00 N ATOM 341 CA GLU A 22 0.267 6.916 2.634 1.00 0.00 C ATOM 342 C GLU A 22 1.199 5.713 2.380 1.00 0.00 C ATOM 343 O GLU A 22 2.129 5.467 3.131 1.00 0.00 O ATOM 344 CB GLU A 22 -1.061 6.427 3.237 1.00 0.00 C ATOM 345 CG GLU A 22 -1.625 7.486 4.195 1.00 0.00 C ATOM 346 CD GLU A 22 -2.433 8.531 3.413 1.00 0.00 C ATOM 347 OE1 GLU A 22 -3.623 8.327 3.246 1.00 0.00 O ATOM 348 OE2 GLU A 22 -1.849 9.520 3.003 1.00 0.00 O ATOM 0 H GLU A 22 -0.913 7.411 0.919 1.00 0.00 H new ATOM 0 HA GLU A 22 0.722 7.618 3.333 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.779 6.225 2.442 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.904 5.489 3.770 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.260 7.010 4.942 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.810 7.972 4.732 1.00 0.00 H new ATOM 355 N TRP A 23 0.955 5.002 1.281 1.00 0.00 N ATOM 356 CA TRP A 23 1.796 3.830 0.851 1.00 0.00 C ATOM 357 C TRP A 23 3.264 4.289 0.767 1.00 0.00 C ATOM 358 O TRP A 23 4.144 3.717 1.381 1.00 0.00 O ATOM 359 CB TRP A 23 1.250 3.363 -0.551 1.00 0.00 C ATOM 360 CG TRP A 23 2.322 3.233 -1.630 1.00 0.00 C ATOM 361 CD1 TRP A 23 2.413 3.931 -2.780 1.00 0.00 C ATOM 362 CD2 TRP A 23 3.454 2.362 -1.622 1.00 0.00 C ATOM 363 NE1 TRP A 23 3.524 3.492 -3.483 1.00 0.00 N ATOM 364 CE2 TRP A 23 4.197 2.515 -2.796 1.00 0.00 C ATOM 365 CE3 TRP A 23 3.859 1.466 -0.693 1.00 0.00 C ATOM 366 CZ2 TRP A 23 5.342 1.754 -3.034 1.00 0.00 C ATOM 367 CZ3 TRP A 23 5.006 0.684 -0.888 1.00 0.00 C ATOM 368 CH2 TRP A 23 5.750 0.824 -2.070 1.00 0.00 C ATOM 0 H TRP A 23 0.179 5.201 0.650 1.00 0.00 H new ATOM 0 HA TRP A 23 1.745 2.998 1.553 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.752 2.401 -0.432 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.495 4.073 -0.889 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.732 4.705 -3.101 1.00 0.00 H new ATOM 0 HE1 TRP A 23 3.805 3.850 -4.396 1.00 0.00 H new ATOM 0 HE3 TRP A 23 3.288 1.351 0.216 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 5.905 1.880 -3.947 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 5.316 -0.023 -0.132 1.00 0.00 H new ATOM 0 HH2 TRP A 23 6.630 0.220 -2.235 1.00 0.00 H new ATOM 379 N LEU A 24 3.491 5.308 -0.032 1.00 0.00 N ATOM 380 CA LEU A 24 4.850 5.867 -0.264 1.00 0.00 C ATOM 381 C LEU A 24 5.496 6.290 1.077 1.00 0.00 C ATOM 382 O LEU A 24 6.666 6.026 1.296 1.00 0.00 O ATOM 383 CB LEU A 24 4.727 7.047 -1.287 1.00 0.00 C ATOM 384 CG LEU A 24 5.526 8.305 -0.884 1.00 0.00 C ATOM 385 CD1 LEU A 24 7.027 8.081 -1.111 1.00 0.00 C ATOM 386 CD2 LEU A 24 5.060 9.486 -1.741 1.00 0.00 C ATOM 0 H LEU A 24 2.755 5.788 -0.549 1.00 0.00 H new ATOM 0 HA LEU A 24 5.514 5.115 -0.691 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.071 6.707 -2.264 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.676 7.314 -1.395 1.00 0.00 H new ATOM 0 HG LEU A 24 5.355 8.512 0.172 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.576 8.977 -0.822 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.364 7.238 -0.508 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.208 7.868 -2.165 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.619 10.380 -1.464 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.233 9.262 -2.794 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.996 9.658 -1.576 1.00 0.00 H new ATOM 398 N ARG A 25 4.738 6.909 1.978 1.00 0.00 N ATOM 399 CA ARG A 25 5.305 7.310 3.318 1.00 0.00 C ATOM 400 C ARG A 25 5.847 6.055 4.036 1.00 0.00 C ATOM 401 O ARG A 25 6.893 6.102 4.662 1.00 0.00 O ATOM 402 CB ARG A 25 4.219 7.979 4.172 1.00 0.00 C ATOM 403 CG ARG A 25 4.107 9.458 3.781 1.00 0.00 C ATOM 404 CD ARG A 25 3.020 10.138 4.621 1.00 0.00 C ATOM 405 NE ARG A 25 1.703 10.052 3.915 1.00 0.00 N ATOM 406 CZ ARG A 25 0.665 10.691 4.385 1.00 0.00 C ATOM 407 NH1 ARG A 25 0.020 10.216 5.423 1.00 0.00 N ATOM 408 NH2 ARG A 25 0.274 11.805 3.815 1.00 0.00 N ATOM 0 H ARG A 25 3.757 7.150 1.838 1.00 0.00 H new ATOM 0 HA ARG A 25 6.117 8.022 3.170 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.263 7.478 4.023 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.465 7.888 5.230 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.064 9.957 3.935 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.868 9.546 2.721 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.951 9.660 5.598 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.282 11.182 4.795 1.00 0.00 H new ATOM 0 HE ARG A 25 1.616 9.494 3.066 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.329 9.349 5.862 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.791 10.714 5.791 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.780 12.170 3.008 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.536 12.307 4.179 1.00 0.00 H new ATOM 422 N LYS A 26 5.159 4.926 3.901 1.00 0.00 N ATOM 423 CA LYS A 26 5.633 3.644 4.517 1.00 0.00 C ATOM 424 C LYS A 26 6.810 3.076 3.689 1.00 0.00 C ATOM 425 O LYS A 26 7.755 2.551 4.253 1.00 0.00 O ATOM 426 CB LYS A 26 4.480 2.624 4.548 1.00 0.00 C ATOM 427 CG LYS A 26 4.298 2.083 5.974 1.00 0.00 C ATOM 428 CD LYS A 26 5.334 0.982 6.257 1.00 0.00 C ATOM 429 CE LYS A 26 6.091 1.287 7.561 1.00 0.00 C ATOM 430 NZ LYS A 26 7.340 2.055 7.265 1.00 0.00 N ATOM 0 H LYS A 26 4.283 4.849 3.384 1.00 0.00 H new ATOM 0 HA LYS A 26 5.968 3.836 5.536 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.558 3.095 4.208 1.00 0.00 H new ATOM 0 HB3 LYS A 26 4.691 1.803 3.863 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.410 2.892 6.695 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.290 1.685 6.095 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.836 0.015 6.335 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.037 0.913 5.427 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.454 1.860 8.235 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.340 0.357 8.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.158 1.557 7.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.461 2.138 6.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.271 3.005 7.683 1.00 0.00 H new ATOM 444 N LYS A 27 6.762 3.191 2.356 1.00 0.00 N ATOM 445 CA LYS A 27 7.880 2.667 1.480 1.00 0.00 C ATOM 446 C LYS A 27 9.215 3.402 1.744 1.00 0.00 C ATOM 447 O LYS A 27 10.273 2.887 1.422 1.00 0.00 O ATOM 448 CB LYS A 27 7.463 2.723 -0.019 1.00 0.00 C ATOM 449 CG LYS A 27 7.884 4.032 -0.726 1.00 0.00 C ATOM 450 CD LYS A 27 8.183 3.753 -2.203 1.00 0.00 C ATOM 451 CE LYS A 27 7.865 5.000 -3.042 1.00 0.00 C ATOM 452 NZ LYS A 27 6.460 4.932 -3.544 1.00 0.00 N ATOM 0 H LYS A 27 5.993 3.626 1.847 1.00 0.00 H new ATOM 0 HA LYS A 27 8.054 1.623 1.740 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.907 1.877 -0.544 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.381 2.611 -0.092 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.090 4.774 -0.640 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.765 4.451 -0.240 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.231 3.478 -2.326 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.589 2.908 -2.551 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.002 5.898 -2.440 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.557 5.070 -3.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.151 5.880 -3.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.412 4.284 -4.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.837 4.585 -2.787 1.00 0.00 H new ATOM 466 N LEU A 28 9.168 4.571 2.355 1.00 0.00 N ATOM 467 CA LEU A 28 10.421 5.337 2.693 1.00 0.00 C ATOM 468 C LEU A 28 11.249 4.515 3.702 1.00 0.00 C ATOM 469 O LEU A 28 12.454 4.387 3.556 1.00 0.00 O ATOM 470 CB LEU A 28 10.055 6.699 3.310 1.00 0.00 C ATOM 471 CG LEU A 28 9.485 7.632 2.229 1.00 0.00 C ATOM 472 CD1 LEU A 28 8.595 8.694 2.881 1.00 0.00 C ATOM 473 CD2 LEU A 28 10.632 8.323 1.481 1.00 0.00 C ATOM 0 H LEU A 28 8.303 5.032 2.637 1.00 0.00 H new ATOM 0 HA LEU A 28 11.002 5.508 1.787 1.00 0.00 H new ATOM 0 HB2 LEU A 28 9.323 6.562 4.106 1.00 0.00 H new ATOM 0 HB3 LEU A 28 10.937 7.151 3.763 1.00 0.00 H new ATOM 0 HG LEU A 28 8.896 7.043 1.526 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.193 9.354 2.112 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.774 8.207 3.408 1.00 0.00 H new ATOM 0 HD13 LEU A 28 9.184 9.278 3.588 1.00 0.00 H new ATOM 0 HD21 LEU A 28 10.222 8.983 0.716 1.00 0.00 H new ATOM 0 HD22 LEU A 28 11.225 8.907 2.184 1.00 0.00 H new ATOM 0 HD23 LEU A 28 11.265 7.571 1.010 1.00 0.00 H new ATOM 485 N GLN A 29 10.594 3.918 4.695 1.00 0.00 N ATOM 486 CA GLN A 29 11.317 3.054 5.697 1.00 0.00 C ATOM 487 C GLN A 29 11.268 1.561 5.260 1.00 0.00 C ATOM 488 O GLN A 29 11.538 0.672 6.054 1.00 0.00 O ATOM 489 CB GLN A 29 10.663 3.200 7.086 1.00 0.00 C ATOM 490 CG GLN A 29 10.589 4.679 7.507 1.00 0.00 C ATOM 491 CD GLN A 29 9.169 5.003 7.990 1.00 0.00 C ATOM 492 OE1 GLN A 29 8.254 5.105 7.197 1.00 0.00 O ATOM 493 NE2 GLN A 29 8.939 5.163 9.267 1.00 0.00 N ATOM 0 H GLN A 29 9.589 3.997 4.848 1.00 0.00 H new ATOM 0 HA GLN A 29 12.357 3.378 5.747 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.660 2.773 7.067 1.00 0.00 H new ATOM 0 HB3 GLN A 29 11.235 2.636 7.823 1.00 0.00 H new ATOM 0 HG2 GLN A 29 11.309 4.879 8.301 1.00 0.00 H new ATOM 0 HG3 GLN A 29 10.854 5.321 6.667 1.00 0.00 H new ATOM 0 HE21 GLN A 29 9.703 5.079 9.937 1.00 0.00 H new ATOM 0 HE22 GLN A 29 7.995 5.372 9.593 1.00 0.00 H new ATOM 502 N ASP A 30 10.940 1.288 4.003 1.00 0.00 N ATOM 503 CA ASP A 30 10.876 -0.122 3.486 1.00 0.00 C ATOM 504 C ASP A 30 11.537 -0.214 2.085 1.00 0.00 C ATOM 505 O ASP A 30 11.225 -1.096 1.301 1.00 0.00 O ATOM 506 CB ASP A 30 9.401 -0.545 3.405 1.00 0.00 C ATOM 507 CG ASP A 30 8.896 -0.925 4.801 1.00 0.00 C ATOM 508 OD1 ASP A 30 8.408 -0.049 5.493 1.00 0.00 O ATOM 509 OD2 ASP A 30 9.009 -2.085 5.155 1.00 0.00 O ATOM 0 H ASP A 30 10.712 2.000 3.309 1.00 0.00 H new ATOM 0 HA ASP A 30 11.417 -0.787 4.160 1.00 0.00 H new ATOM 0 HB2 ASP A 30 8.801 0.270 3.000 1.00 0.00 H new ATOM 0 HB3 ASP A 30 9.292 -1.390 2.725 1.00 0.00 H new ATOM 514 N VAL A 31 12.458 0.685 1.777 1.00 0.00 N ATOM 515 CA VAL A 31 13.168 0.665 0.446 1.00 0.00 C ATOM 516 C VAL A 31 14.666 0.352 0.649 1.00 0.00 C ATOM 517 O VAL A 31 15.266 -0.361 -0.137 1.00 0.00 O ATOM 518 CB VAL A 31 12.951 2.013 -0.293 1.00 0.00 C ATOM 519 CG1 VAL A 31 13.591 3.183 0.471 1.00 0.00 C ATOM 520 CG2 VAL A 31 13.554 1.940 -1.703 1.00 0.00 C ATOM 0 H VAL A 31 12.749 1.439 2.399 1.00 0.00 H new ATOM 0 HA VAL A 31 12.750 -0.124 -0.179 1.00 0.00 H new ATOM 0 HB VAL A 31 11.877 2.188 -0.355 1.00 0.00 H new ATOM 0 HG11 VAL A 31 13.420 4.111 -0.075 1.00 0.00 H new ATOM 0 HG12 VAL A 31 13.145 3.258 1.463 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.663 3.011 0.568 1.00 0.00 H new ATOM 0 HG21 VAL A 31 13.398 2.889 -2.215 1.00 0.00 H new ATOM 0 HG22 VAL A 31 14.623 1.738 -1.632 1.00 0.00 H new ATOM 0 HG23 VAL A 31 13.070 1.141 -2.265 1.00 0.00 H new ATOM 530 N HIS A 32 15.240 0.863 1.710 1.00 0.00 N ATOM 531 CA HIS A 32 16.692 0.610 2.044 1.00 0.00 C ATOM 532 C HIS A 32 16.919 -0.896 2.332 1.00 0.00 C ATOM 533 O HIS A 32 17.949 -1.441 1.974 1.00 0.00 O ATOM 534 CB HIS A 32 17.127 1.462 3.267 1.00 0.00 C ATOM 535 CG HIS A 32 16.201 1.252 4.451 1.00 0.00 C ATOM 536 ND1 HIS A 32 16.409 0.251 5.386 1.00 0.00 N ATOM 537 CD2 HIS A 32 15.056 1.902 4.849 1.00 0.00 C ATOM 538 CE1 HIS A 32 15.413 0.325 6.288 1.00 0.00 C ATOM 539 NE2 HIS A 32 14.562 1.314 6.007 1.00 0.00 N ATOM 0 H HIS A 32 14.757 1.461 2.380 1.00 0.00 H new ATOM 0 HA HIS A 32 17.300 0.901 1.187 1.00 0.00 H new ATOM 0 HB2 HIS A 32 18.146 1.199 3.550 1.00 0.00 H new ATOM 0 HB3 HIS A 32 17.134 2.517 2.992 1.00 0.00 H new ATOM 0 HD2 HIS A 32 14.609 2.742 4.339 1.00 0.00 H new ATOM 0 HE1 HIS A 32 15.314 -0.336 7.136 1.00 0.00 H new ATOM 0 HE2 HIS A 32 13.728 1.581 6.530 1.00 0.00 H new ATOM 547 N ASN A 33 15.958 -1.562 2.962 1.00 0.00 N ATOM 548 CA ASN A 33 16.092 -3.023 3.262 1.00 0.00 C ATOM 549 C ASN A 33 14.754 -3.719 2.940 1.00 0.00 C ATOM 550 O ASN A 33 13.838 -3.733 3.751 1.00 0.00 O ATOM 551 CB ASN A 33 16.461 -3.215 4.745 1.00 0.00 C ATOM 552 CG ASN A 33 17.003 -4.633 4.963 1.00 0.00 C ATOM 553 OD1 ASN A 33 16.271 -5.520 5.350 1.00 0.00 O ATOM 554 ND2 ASN A 33 18.263 -4.888 4.729 1.00 0.00 N ATOM 0 H ASN A 33 15.084 -1.142 3.279 1.00 0.00 H new ATOM 0 HA ASN A 33 16.882 -3.463 2.653 1.00 0.00 H new ATOM 0 HB2 ASN A 33 17.209 -2.480 5.042 1.00 0.00 H new ATOM 0 HB3 ASN A 33 15.585 -3.050 5.372 1.00 0.00 H new ATOM 0 HD21 ASN A 33 18.628 -5.830 4.872 1.00 0.00 H new ATOM 0 HD22 ASN A 33 18.882 -4.145 4.404 1.00 0.00 H new ATOM 561 N PHE A 34 14.638 -4.278 1.747 1.00 0.00 N ATOM 562 CA PHE A 34 13.372 -4.967 1.336 1.00 0.00 C ATOM 563 C PHE A 34 13.671 -6.002 0.237 1.00 0.00 C ATOM 564 O PHE A 34 14.194 -5.668 -0.816 1.00 0.00 O ATOM 565 CB PHE A 34 12.370 -3.928 0.812 1.00 0.00 C ATOM 566 CG PHE A 34 10.962 -4.368 1.147 1.00 0.00 C ATOM 567 CD1 PHE A 34 10.256 -5.188 0.259 1.00 0.00 C ATOM 568 CD2 PHE A 34 10.365 -3.960 2.347 1.00 0.00 C ATOM 569 CE1 PHE A 34 8.955 -5.599 0.569 1.00 0.00 C ATOM 570 CE2 PHE A 34 9.065 -4.371 2.656 1.00 0.00 C ATOM 571 CZ PHE A 34 8.360 -5.190 1.768 1.00 0.00 C ATOM 0 H PHE A 34 15.374 -4.283 1.041 1.00 0.00 H new ATOM 0 HA PHE A 34 12.945 -5.479 2.198 1.00 0.00 H new ATOM 0 HB2 PHE A 34 12.573 -2.954 1.258 1.00 0.00 H new ATOM 0 HB3 PHE A 34 12.479 -3.814 -0.266 1.00 0.00 H new ATOM 0 HD1 PHE A 34 10.716 -5.504 -0.666 1.00 0.00 H new ATOM 0 HD2 PHE A 34 10.909 -3.328 3.033 1.00 0.00 H new ATOM 0 HE1 PHE A 34 8.410 -6.231 -0.116 1.00 0.00 H new ATOM 0 HE2 PHE A 34 8.605 -4.056 3.581 1.00 0.00 H new ATOM 0 HZ PHE A 34 7.356 -5.507 2.008 1.00 0.00 H new ATOM 581 N VAL A 35 13.335 -7.252 0.487 1.00 0.00 N ATOM 582 CA VAL A 35 13.579 -8.345 -0.518 1.00 0.00 C ATOM 583 C VAL A 35 12.248 -9.061 -0.849 1.00 0.00 C ATOM 584 O VAL A 35 11.382 -9.205 0.004 1.00 0.00 O ATOM 585 CB VAL A 35 14.623 -9.345 0.048 1.00 0.00 C ATOM 586 CG1 VAL A 35 14.046 -10.153 1.224 1.00 0.00 C ATOM 587 CG2 VAL A 35 15.073 -10.312 -1.056 1.00 0.00 C ATOM 0 H VAL A 35 12.898 -7.564 1.354 1.00 0.00 H new ATOM 0 HA VAL A 35 13.973 -7.917 -1.440 1.00 0.00 H new ATOM 0 HB VAL A 35 15.475 -8.768 0.409 1.00 0.00 H new ATOM 0 HG11 VAL A 35 14.802 -10.844 1.597 1.00 0.00 H new ATOM 0 HG12 VAL A 35 13.751 -9.473 2.023 1.00 0.00 H new ATOM 0 HG13 VAL A 35 13.176 -10.716 0.886 1.00 0.00 H new ATOM 0 HG21 VAL A 35 15.805 -11.011 -0.651 1.00 0.00 H new ATOM 0 HG22 VAL A 35 14.211 -10.865 -1.429 1.00 0.00 H new ATOM 0 HG23 VAL A 35 15.523 -9.748 -1.873 1.00 0.00 H new ATOM 597 N ALA A 36 12.095 -9.517 -2.081 1.00 0.00 N ATOM 598 CA ALA A 36 10.843 -10.240 -2.494 1.00 0.00 C ATOM 599 C ALA A 36 11.131 -11.761 -2.588 1.00 0.00 C ATOM 600 O ALA A 36 10.740 -12.423 -3.541 1.00 0.00 O ATOM 601 CB ALA A 36 10.371 -9.690 -3.850 1.00 0.00 C ATOM 0 H ALA A 36 12.791 -9.416 -2.820 1.00 0.00 H new ATOM 0 HA ALA A 36 10.057 -10.083 -1.756 1.00 0.00 H new ATOM 0 HB1 ALA A 36 9.463 -10.209 -4.157 1.00 0.00 H new ATOM 0 HB2 ALA A 36 10.166 -8.623 -3.759 1.00 0.00 H new ATOM 0 HB3 ALA A 36 11.149 -9.847 -4.597 1.00 0.00 H new ATOM 607 N LEU A 37 11.819 -12.311 -1.596 1.00 0.00 N ATOM 608 CA LEU A 37 12.155 -13.777 -1.593 1.00 0.00 C ATOM 609 C LEU A 37 11.976 -14.353 -0.174 1.00 0.00 C ATOM 610 O LEU A 37 12.531 -13.789 0.765 1.00 0.00 O ATOM 611 CB LEU A 37 13.613 -13.972 -2.054 1.00 0.00 C ATOM 612 CG LEU A 37 13.711 -13.826 -3.582 1.00 0.00 C ATOM 613 CD1 LEU A 37 14.285 -12.450 -3.937 1.00 0.00 C ATOM 614 CD2 LEU A 37 14.630 -14.917 -4.143 1.00 0.00 C ATOM 615 OXT LEU A 37 11.286 -15.350 -0.050 1.00 0.00 O ATOM 0 H LEU A 37 12.162 -11.797 -0.785 1.00 0.00 H new ATOM 0 HA LEU A 37 11.486 -14.301 -2.276 1.00 0.00 H new ATOM 0 HB2 LEU A 37 14.257 -13.238 -1.569 1.00 0.00 H new ATOM 0 HB3 LEU A 37 13.969 -14.957 -1.752 1.00 0.00 H new ATOM 0 HG LEU A 37 12.716 -13.926 -4.015 1.00 0.00 H new ATOM 0 HD11 LEU A 37 14.352 -12.352 -5.021 1.00 0.00 H new ATOM 0 HD12 LEU A 37 13.633 -11.671 -3.542 1.00 0.00 H new ATOM 0 HD13 LEU A 37 15.279 -12.347 -3.501 1.00 0.00 H new ATOM 0 HD21 LEU A 37 14.699 -14.813 -5.226 1.00 0.00 H new ATOM 0 HD22 LEU A 37 15.623 -14.817 -3.705 1.00 0.00 H new ATOM 0 HD23 LEU A 37 14.222 -15.898 -3.898 1.00 0.00 H new TER 627 LEU A 37