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 Single : A 1 SER N :NH3+ 179:sc= 0.128 (180deg=0.128) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 8 MET CE :methyl -169:sc= 0 (180deg=-0.215) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.323 K(o=-0.32,f=-1.2) USER MOD Single : A 13 LYS NZ :NH3+ -156:sc= -0.019 (180deg=-0.216) USER MOD Single : A 14 HIS : no HE2:sc= -0.933 K(o=-0.93,f=-5.2!) USER MOD Single : A 16 ASN : amide:sc= 0.202 K(o=0.2,f=-4.1!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 147:sc= 0.279 (180deg=-0.0414) USER MOD Single : A 27 LYS NZ :NH3+ -133:sc= 0.23 (180deg=-0.569) USER MOD Single : A 29 GLN : amide:sc=-0.00394 K(o=-0.0039,f=-1.9!) USER MOD Single : A 32 HIS : no HD1:sc= -0.0148 X(o=-0.015,f=-0.15) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -10.934 4.124 18.173 1.00 0.00 N ATOM 2 CA SER A 1 -12.214 4.646 17.584 1.00 0.00 C ATOM 3 C SER A 1 -12.984 3.503 16.880 1.00 0.00 C ATOM 4 O SER A 1 -12.584 2.350 16.944 1.00 0.00 O ATOM 5 CB SER A 1 -11.894 5.761 16.570 1.00 0.00 C ATOM 6 OG SER A 1 -11.144 6.786 17.212 1.00 0.00 O ATOM 0 H1 SER A 1 -10.418 4.904 18.628 1.00 0.00 H new ATOM 0 H2 SER A 1 -11.150 3.393 18.880 1.00 0.00 H new ATOM 0 H3 SER A 1 -10.347 3.714 17.419 1.00 0.00 H new ATOM 0 HA SER A 1 -12.837 5.048 18.383 1.00 0.00 H new ATOM 0 HB2 SER A 1 -11.329 5.353 15.732 1.00 0.00 H new ATOM 0 HB3 SER A 1 -12.817 6.172 16.162 1.00 0.00 H new ATOM 0 HG SER A 1 -10.939 7.494 16.567 1.00 0.00 H new ATOM 14 N VAL A 2 -14.085 3.820 16.214 1.00 0.00 N ATOM 15 CA VAL A 2 -14.889 2.771 15.494 1.00 0.00 C ATOM 16 C VAL A 2 -14.858 3.074 13.986 1.00 0.00 C ATOM 17 O VAL A 2 -15.123 4.192 13.570 1.00 0.00 O ATOM 18 CB VAL A 2 -16.351 2.768 15.990 1.00 0.00 C ATOM 19 CG1 VAL A 2 -17.081 1.534 15.442 1.00 0.00 C ATOM 20 CG2 VAL A 2 -16.396 2.733 17.526 1.00 0.00 C ATOM 0 H VAL A 2 -14.458 4.766 16.141 1.00 0.00 H new ATOM 0 HA VAL A 2 -14.457 1.790 15.693 1.00 0.00 H new ATOM 0 HB VAL A 2 -16.838 3.677 15.636 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -18.113 1.535 15.794 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -17.070 1.559 14.352 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -16.580 0.631 15.790 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -17.434 2.731 17.860 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -15.898 1.832 17.884 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -15.888 3.611 17.925 1.00 0.00 H new ATOM 30 N SER A 3 -14.532 2.074 13.181 1.00 0.00 N ATOM 31 CA SER A 3 -14.456 2.229 11.680 1.00 0.00 C ATOM 32 C SER A 3 -13.425 3.313 11.297 1.00 0.00 C ATOM 33 O SER A 3 -13.763 4.464 11.055 1.00 0.00 O ATOM 34 CB SER A 3 -15.835 2.571 11.095 1.00 0.00 C ATOM 35 OG SER A 3 -16.748 1.516 11.381 1.00 0.00 O ATOM 0 H SER A 3 -14.310 1.135 13.512 1.00 0.00 H new ATOM 0 HA SER A 3 -14.132 1.278 11.258 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.200 3.507 11.519 1.00 0.00 H new ATOM 0 HB3 SER A 3 -15.758 2.718 10.018 1.00 0.00 H new ATOM 0 HG SER A 3 -17.628 1.735 11.009 1.00 0.00 H new ATOM 41 N GLU A 4 -12.167 2.931 11.243 1.00 0.00 N ATOM 42 CA GLU A 4 -11.064 3.893 10.878 1.00 0.00 C ATOM 43 C GLU A 4 -10.081 3.229 9.874 1.00 0.00 C ATOM 44 O GLU A 4 -8.901 3.550 9.845 1.00 0.00 O ATOM 45 CB GLU A 4 -10.321 4.333 12.163 1.00 0.00 C ATOM 46 CG GLU A 4 -9.760 3.112 12.927 1.00 0.00 C ATOM 47 CD GLU A 4 -10.550 2.891 14.225 1.00 0.00 C ATOM 48 OE1 GLU A 4 -11.616 2.303 14.155 1.00 0.00 O ATOM 49 OE2 GLU A 4 -10.072 3.311 15.267 1.00 0.00 O ATOM 0 H GLU A 4 -11.851 1.981 11.439 1.00 0.00 H new ATOM 0 HA GLU A 4 -11.493 4.773 10.398 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.506 5.009 11.902 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -11.002 4.888 12.808 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.820 2.222 12.300 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.706 3.270 13.156 1.00 0.00 H new ATOM 56 N ILE A 5 -10.572 2.322 9.038 1.00 0.00 N ATOM 57 CA ILE A 5 -9.698 1.631 8.019 1.00 0.00 C ATOM 58 C ILE A 5 -10.379 1.710 6.628 1.00 0.00 C ATOM 59 O ILE A 5 -10.157 0.869 5.777 1.00 0.00 O ATOM 60 CB ILE A 5 -9.491 0.135 8.404 1.00 0.00 C ATOM 61 CG1 ILE A 5 -9.416 -0.067 9.943 1.00 0.00 C ATOM 62 CG2 ILE A 5 -8.204 -0.398 7.748 1.00 0.00 C ATOM 63 CD1 ILE A 5 -8.155 0.582 10.532 1.00 0.00 C ATOM 0 H ILE A 5 -11.550 2.032 9.022 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.727 2.126 7.992 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.355 -0.421 8.039 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.301 0.363 10.412 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -9.420 -1.133 10.172 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.063 -1.444 8.020 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -8.286 -0.313 6.664 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -7.351 0.185 8.095 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -8.133 0.422 11.610 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -7.270 0.133 10.081 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -8.165 1.652 10.324 1.00 0.00 H new ATOM 75 N GLN A 6 -11.208 2.717 6.396 1.00 0.00 N ATOM 76 CA GLN A 6 -11.915 2.859 5.080 1.00 0.00 C ATOM 77 C GLN A 6 -10.912 3.302 4.003 1.00 0.00 C ATOM 78 O GLN A 6 -10.688 2.581 3.047 1.00 0.00 O ATOM 79 CB GLN A 6 -13.056 3.884 5.228 1.00 0.00 C ATOM 80 CG GLN A 6 -14.415 3.183 5.075 1.00 0.00 C ATOM 81 CD GLN A 6 -14.694 2.309 6.309 1.00 0.00 C ATOM 82 OE1 GLN A 6 -15.124 2.803 7.333 1.00 0.00 O ATOM 83 NE2 GLN A 6 -14.461 1.024 6.260 1.00 0.00 N ATOM 0 H GLN A 6 -11.422 3.449 7.073 1.00 0.00 H new ATOM 0 HA GLN A 6 -12.342 1.903 4.777 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -12.996 4.370 6.202 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -12.954 4.666 4.475 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -15.205 3.924 4.957 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -14.418 2.568 4.175 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -14.100 0.603 5.404 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -14.640 0.442 7.078 1.00 0.00 H new ATOM 92 N LEU A 7 -10.283 4.458 4.173 1.00 0.00 N ATOM 93 CA LEU A 7 -9.257 4.942 3.176 1.00 0.00 C ATOM 94 C LEU A 7 -8.033 4.004 3.194 1.00 0.00 C ATOM 95 O LEU A 7 -7.450 3.727 2.158 1.00 0.00 O ATOM 96 CB LEU A 7 -8.812 6.371 3.526 1.00 0.00 C ATOM 97 CG LEU A 7 -9.943 7.364 3.223 1.00 0.00 C ATOM 98 CD1 LEU A 7 -9.674 8.682 3.953 1.00 0.00 C ATOM 99 CD2 LEU A 7 -10.013 7.625 1.713 1.00 0.00 C ATOM 0 H LEU A 7 -10.439 5.085 4.962 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.703 4.941 2.182 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.540 6.428 4.580 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.923 6.634 2.953 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.890 6.944 3.562 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.477 9.387 3.738 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.628 8.500 5.027 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -8.725 9.098 3.615 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.817 8.330 1.503 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.066 8.042 1.372 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.206 6.688 1.190 1.00 0.00 H new ATOM 111 N MET A 8 -7.662 3.495 4.365 1.00 0.00 N ATOM 112 CA MET A 8 -6.501 2.545 4.472 1.00 0.00 C ATOM 113 C MET A 8 -6.819 1.232 3.719 1.00 0.00 C ATOM 114 O MET A 8 -5.920 0.594 3.195 1.00 0.00 O ATOM 115 CB MET A 8 -6.209 2.257 5.952 1.00 0.00 C ATOM 116 CG MET A 8 -5.422 3.431 6.551 1.00 0.00 C ATOM 117 SD MET A 8 -3.740 3.432 5.880 1.00 0.00 S ATOM 118 CE MET A 8 -3.777 5.079 5.129 1.00 0.00 C ATOM 0 H MET A 8 -8.122 3.704 5.251 1.00 0.00 H new ATOM 0 HA MET A 8 -5.620 2.998 4.018 1.00 0.00 H new ATOM 0 HB2 MET A 8 -7.142 2.113 6.497 1.00 0.00 H new ATOM 0 HB3 MET A 8 -5.638 1.334 6.049 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.919 4.373 6.318 1.00 0.00 H new ATOM 0 HG3 MET A 8 -5.392 3.347 7.637 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.903 5.208 4.491 1.00 0.00 H new ATOM 0 HE2 MET A 8 -4.682 5.186 4.531 1.00 0.00 H new ATOM 0 HE3 MET A 8 -3.769 5.837 5.913 1.00 0.00 H new ATOM 128 N HIS A 9 -8.094 0.848 3.628 1.00 0.00 N ATOM 129 CA HIS A 9 -8.481 -0.391 2.867 1.00 0.00 C ATOM 130 C HIS A 9 -8.172 -0.172 1.371 1.00 0.00 C ATOM 131 O HIS A 9 -7.605 -1.039 0.731 1.00 0.00 O ATOM 132 CB HIS A 9 -9.982 -0.678 3.049 1.00 0.00 C ATOM 133 CG HIS A 9 -10.269 -2.119 2.727 1.00 0.00 C ATOM 134 ND1 HIS A 9 -10.311 -3.100 3.705 1.00 0.00 N ATOM 135 CD2 HIS A 9 -10.525 -2.760 1.541 1.00 0.00 C ATOM 136 CE1 HIS A 9 -10.580 -4.268 3.095 1.00 0.00 C ATOM 137 NE2 HIS A 9 -10.721 -4.117 1.776 1.00 0.00 N ATOM 0 H HIS A 9 -8.875 1.348 4.053 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.915 -1.242 3.245 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -10.282 -0.458 4.074 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -10.567 -0.027 2.399 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -10.568 -2.284 0.573 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -10.671 -5.213 3.610 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -10.928 -4.841 1.088 1.00 0.00 H new ATOM 145 N ASN A 10 -8.512 0.997 0.828 1.00 0.00 N ATOM 146 CA ASN A 10 -8.210 1.299 -0.620 1.00 0.00 C ATOM 147 C ASN A 10 -6.809 1.962 -0.717 1.00 0.00 C ATOM 148 O ASN A 10 -6.658 3.093 -1.158 1.00 0.00 O ATOM 149 CB ASN A 10 -9.312 2.201 -1.250 1.00 0.00 C ATOM 150 CG ASN A 10 -9.682 3.391 -0.342 1.00 0.00 C ATOM 151 OD1 ASN A 10 -10.649 3.329 0.385 1.00 0.00 O ATOM 152 ND2 ASN A 10 -8.961 4.479 -0.363 1.00 0.00 N ATOM 0 H ASN A 10 -8.984 1.748 1.331 1.00 0.00 H new ATOM 0 HA ASN A 10 -8.204 0.369 -1.188 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -8.965 2.575 -2.213 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -10.203 1.603 -1.442 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -9.213 5.270 0.230 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -8.145 4.539 -0.973 1.00 0.00 H new ATOM 159 N LEU A 11 -5.784 1.241 -0.296 1.00 0.00 N ATOM 160 CA LEU A 11 -4.377 1.767 -0.330 1.00 0.00 C ATOM 161 C LEU A 11 -3.481 0.761 -1.101 1.00 0.00 C ATOM 162 O LEU A 11 -3.937 0.139 -2.048 1.00 0.00 O ATOM 163 CB LEU A 11 -3.917 1.961 1.134 1.00 0.00 C ATOM 164 CG LEU A 11 -3.093 3.249 1.264 1.00 0.00 C ATOM 165 CD1 LEU A 11 -4.034 4.444 1.458 1.00 0.00 C ATOM 166 CD2 LEU A 11 -2.156 3.138 2.472 1.00 0.00 C ATOM 0 H LEU A 11 -5.870 0.295 0.075 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.309 2.724 -0.848 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.784 2.008 1.792 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.321 1.106 1.452 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.504 3.394 0.358 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.447 5.358 1.550 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.700 4.526 0.599 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.624 4.299 2.363 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.571 4.053 2.564 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.745 2.992 3.377 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.485 2.290 2.335 1.00 0.00 H new ATOM 178 N GLY A 12 -2.221 0.581 -0.714 1.00 0.00 N ATOM 179 CA GLY A 12 -1.325 -0.397 -1.429 1.00 0.00 C ATOM 180 C GLY A 12 -1.438 -1.805 -0.804 1.00 0.00 C ATOM 181 O GLY A 12 -0.476 -2.554 -0.816 1.00 0.00 O ATOM 0 H GLY A 12 -1.783 1.072 0.065 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.595 -0.440 -2.484 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.292 -0.054 -1.379 1.00 0.00 H new ATOM 185 N LYS A 13 -2.607 -2.177 -0.281 1.00 0.00 N ATOM 186 CA LYS A 13 -2.796 -3.545 0.321 1.00 0.00 C ATOM 187 C LYS A 13 -3.566 -4.465 -0.674 1.00 0.00 C ATOM 188 O LYS A 13 -4.173 -5.450 -0.282 1.00 0.00 O ATOM 189 CB LYS A 13 -3.574 -3.404 1.646 1.00 0.00 C ATOM 190 CG LYS A 13 -2.588 -3.205 2.813 1.00 0.00 C ATOM 191 CD LYS A 13 -2.560 -1.726 3.246 1.00 0.00 C ATOM 192 CE LYS A 13 -1.315 -1.026 2.676 1.00 0.00 C ATOM 193 NZ LYS A 13 -0.082 -1.493 3.387 1.00 0.00 N ATOM 0 H LYS A 13 -3.435 -1.582 -0.250 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.826 -4.000 0.520 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.258 -2.558 1.588 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.181 -4.293 1.818 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.880 -3.832 3.655 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.589 -3.521 2.512 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.461 -1.221 2.898 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.557 -1.659 4.334 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.229 -1.235 1.610 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.417 0.054 2.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.660 -0.769 3.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.300 -1.655 4.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.251 -2.380 2.958 1.00 0.00 H new ATOM 207 N HIS A 14 -3.517 -4.148 -1.963 1.00 0.00 N ATOM 208 CA HIS A 14 -4.201 -4.965 -3.026 1.00 0.00 C ATOM 209 C HIS A 14 -3.600 -4.547 -4.385 1.00 0.00 C ATOM 210 O HIS A 14 -4.040 -3.596 -5.014 1.00 0.00 O ATOM 211 CB HIS A 14 -5.740 -4.753 -3.007 1.00 0.00 C ATOM 212 CG HIS A 14 -6.106 -3.294 -2.818 1.00 0.00 C ATOM 213 ND1 HIS A 14 -6.406 -2.461 -3.885 1.00 0.00 N ATOM 214 CD2 HIS A 14 -6.225 -2.516 -1.693 1.00 0.00 C ATOM 215 CE1 HIS A 14 -6.686 -1.245 -3.384 1.00 0.00 C ATOM 216 NE2 HIS A 14 -6.590 -1.225 -2.055 1.00 0.00 N ATOM 0 H HIS A 14 -3.017 -3.335 -2.323 1.00 0.00 H new ATOM 0 HA HIS A 14 -4.037 -6.027 -2.845 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -6.168 -5.117 -3.941 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -6.178 -5.345 -2.203 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -6.413 -2.723 -4.871 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.060 -2.856 -0.681 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.956 -0.389 -3.985 1.00 0.00 H new ATOM 224 N LEU A 15 -2.550 -5.224 -4.802 1.00 0.00 N ATOM 225 CA LEU A 15 -1.850 -4.857 -6.078 1.00 0.00 C ATOM 226 C LEU A 15 -1.682 -6.090 -6.991 1.00 0.00 C ATOM 227 O LEU A 15 -1.395 -7.184 -6.529 1.00 0.00 O ATOM 228 CB LEU A 15 -0.473 -4.273 -5.709 1.00 0.00 C ATOM 229 CG LEU A 15 -0.316 -2.860 -6.294 1.00 0.00 C ATOM 230 CD1 LEU A 15 0.014 -1.859 -5.180 1.00 0.00 C ATOM 231 CD2 LEU A 15 0.823 -2.869 -7.306 1.00 0.00 C ATOM 0 H LEU A 15 -2.147 -6.020 -4.308 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.441 -4.124 -6.627 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.364 -4.239 -4.625 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.317 -4.921 -6.089 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.249 -2.565 -6.774 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.123 -0.862 -5.607 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.791 -1.853 -4.446 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.946 -2.149 -4.694 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.943 -1.871 -7.727 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.747 -3.168 -6.811 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.595 -3.575 -8.104 1.00 0.00 H new ATOM 243 N ASN A 16 -1.857 -5.900 -8.290 1.00 0.00 N ATOM 244 CA ASN A 16 -1.716 -7.028 -9.286 1.00 0.00 C ATOM 245 C ASN A 16 -0.224 -7.359 -9.527 1.00 0.00 C ATOM 246 O ASN A 16 0.655 -6.669 -9.040 1.00 0.00 O ATOM 247 CB ASN A 16 -2.354 -6.595 -10.621 1.00 0.00 C ATOM 248 CG ASN A 16 -3.162 -7.742 -11.233 1.00 0.00 C ATOM 249 OD1 ASN A 16 -2.627 -8.793 -11.526 1.00 0.00 O ATOM 250 ND2 ASN A 16 -4.437 -7.581 -11.453 1.00 0.00 N ATOM 0 H ASN A 16 -2.094 -4.999 -8.706 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.214 -7.914 -8.891 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.002 -5.734 -10.457 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.576 -6.281 -11.316 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.982 -8.336 -11.870 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.890 -6.700 -11.208 1.00 0.00 H new ATOM 257 N SER A 17 0.061 -8.402 -10.300 1.00 0.00 N ATOM 258 CA SER A 17 1.492 -8.777 -10.608 1.00 0.00 C ATOM 259 C SER A 17 2.108 -7.727 -11.541 1.00 0.00 C ATOM 260 O SER A 17 3.192 -7.222 -11.295 1.00 0.00 O ATOM 261 CB SER A 17 1.546 -10.163 -11.266 1.00 0.00 C ATOM 262 OG SER A 17 2.879 -10.656 -11.219 1.00 0.00 O ATOM 0 H SER A 17 -0.639 -9.007 -10.729 1.00 0.00 H new ATOM 0 HA SER A 17 2.061 -8.810 -9.679 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.874 -10.849 -10.750 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.206 -10.101 -12.300 1.00 0.00 H new ATOM 0 HG SER A 17 2.915 -11.542 -11.637 1.00 0.00 H new ATOM 268 N MET A 18 1.387 -7.377 -12.579 1.00 0.00 N ATOM 269 CA MET A 18 1.856 -6.318 -13.552 1.00 0.00 C ATOM 270 C MET A 18 1.771 -4.909 -12.920 1.00 0.00 C ATOM 271 O MET A 18 2.364 -3.968 -13.419 1.00 0.00 O ATOM 272 CB MET A 18 1.007 -6.367 -14.833 1.00 0.00 C ATOM 273 CG MET A 18 1.392 -7.595 -15.670 1.00 0.00 C ATOM 274 SD MET A 18 2.902 -7.243 -16.608 1.00 0.00 S ATOM 275 CE MET A 18 2.207 -7.452 -18.266 1.00 0.00 C ATOM 0 H MET A 18 0.478 -7.782 -12.803 1.00 0.00 H new ATOM 0 HA MET A 18 2.898 -6.521 -13.800 1.00 0.00 H new ATOM 0 HB2 MET A 18 -0.052 -6.409 -14.576 1.00 0.00 H new ATOM 0 HB3 MET A 18 1.158 -5.458 -15.415 1.00 0.00 H new ATOM 0 HG2 MET A 18 1.548 -8.456 -15.020 1.00 0.00 H new ATOM 0 HG3 MET A 18 0.581 -7.852 -16.351 1.00 0.00 H new ATOM 0 HE1 MET A 18 2.983 -7.277 -19.011 1.00 0.00 H new ATOM 0 HE2 MET A 18 1.823 -8.466 -18.374 1.00 0.00 H new ATOM 0 HE3 MET A 18 1.396 -6.739 -18.413 1.00 0.00 H new ATOM 285 N GLU A 19 1.074 -4.778 -11.812 1.00 0.00 N ATOM 286 CA GLU A 19 0.967 -3.470 -11.087 1.00 0.00 C ATOM 287 C GLU A 19 2.107 -3.395 -10.052 1.00 0.00 C ATOM 288 O GLU A 19 2.691 -2.342 -9.844 1.00 0.00 O ATOM 289 CB GLU A 19 -0.377 -3.387 -10.346 1.00 0.00 C ATOM 290 CG GLU A 19 -1.550 -3.363 -11.338 1.00 0.00 C ATOM 291 CD GLU A 19 -2.807 -2.826 -10.637 1.00 0.00 C ATOM 292 OE1 GLU A 19 -3.317 -3.507 -9.757 1.00 0.00 O ATOM 293 OE2 GLU A 19 -3.239 -1.743 -10.992 1.00 0.00 O ATOM 0 H GLU A 19 0.563 -5.543 -11.371 1.00 0.00 H new ATOM 0 HA GLU A 19 1.035 -2.649 -11.801 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.480 -4.240 -9.675 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.401 -2.490 -9.727 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.303 -2.735 -12.194 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.736 -4.366 -11.721 1.00 0.00 H new ATOM 300 N ARG A 20 2.413 -4.515 -9.390 1.00 0.00 N ATOM 301 CA ARG A 20 3.495 -4.542 -8.343 1.00 0.00 C ATOM 302 C ARG A 20 4.899 -4.395 -8.930 1.00 0.00 C ATOM 303 O ARG A 20 5.832 -4.148 -8.196 1.00 0.00 O ATOM 304 CB ARG A 20 3.402 -5.836 -7.515 1.00 0.00 C ATOM 305 CG ARG A 20 3.029 -5.521 -6.062 1.00 0.00 C ATOM 306 CD ARG A 20 4.301 -5.398 -5.207 1.00 0.00 C ATOM 307 NE ARG A 20 4.862 -6.757 -4.931 1.00 0.00 N ATOM 308 CZ ARG A 20 4.431 -7.457 -3.910 1.00 0.00 C ATOM 309 NH1 ARG A 20 4.966 -7.281 -2.725 1.00 0.00 N ATOM 310 NH2 ARG A 20 3.469 -8.332 -4.081 1.00 0.00 N ATOM 0 H ARG A 20 1.949 -5.411 -9.540 1.00 0.00 H new ATOM 0 HA ARG A 20 3.329 -3.678 -7.699 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.657 -6.501 -7.952 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.356 -6.363 -7.545 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.460 -4.593 -6.017 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.388 -6.308 -5.664 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.041 -4.788 -5.726 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.072 -4.892 -4.269 1.00 0.00 H new ATOM 0 HE ARG A 20 5.584 -7.141 -5.541 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.716 -6.601 -2.600 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.632 -7.824 -1.929 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.059 -8.466 -5.006 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.130 -8.879 -3.289 1.00 0.00 H new ATOM 324 N VAL A 21 5.050 -4.474 -10.225 1.00 0.00 N ATOM 325 CA VAL A 21 6.395 -4.248 -10.855 1.00 0.00 C ATOM 326 C VAL A 21 6.732 -2.748 -10.692 1.00 0.00 C ATOM 327 O VAL A 21 7.837 -2.386 -10.327 1.00 0.00 O ATOM 328 CB VAL A 21 6.355 -4.685 -12.338 1.00 0.00 C ATOM 329 CG1 VAL A 21 5.316 -3.863 -13.109 1.00 0.00 C ATOM 330 CG2 VAL A 21 7.731 -4.502 -12.984 1.00 0.00 C ATOM 0 H VAL A 21 4.299 -4.686 -10.882 1.00 0.00 H new ATOM 0 HA VAL A 21 7.173 -4.842 -10.375 1.00 0.00 H new ATOM 0 HB VAL A 21 6.078 -5.739 -12.376 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.300 -4.182 -14.151 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.331 -4.015 -12.667 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.577 -2.806 -13.057 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.687 -4.814 -14.028 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.021 -3.453 -12.930 1.00 0.00 H new ATOM 0 HG23 VAL A 21 8.465 -5.109 -12.454 1.00 0.00 H new ATOM 340 N GLU A 22 5.737 -1.903 -10.878 1.00 0.00 N ATOM 341 CA GLU A 22 5.887 -0.427 -10.662 1.00 0.00 C ATOM 342 C GLU A 22 5.878 -0.180 -9.141 1.00 0.00 C ATOM 343 O GLU A 22 6.625 0.646 -8.646 1.00 0.00 O ATOM 344 CB GLU A 22 4.729 0.327 -11.345 1.00 0.00 C ATOM 345 CG GLU A 22 4.942 1.856 -11.266 1.00 0.00 C ATOM 346 CD GLU A 22 6.341 2.246 -11.776 1.00 0.00 C ATOM 347 OE1 GLU A 22 6.575 2.132 -12.969 1.00 0.00 O ATOM 348 OE2 GLU A 22 7.155 2.644 -10.960 1.00 0.00 O ATOM 0 H GLU A 22 4.804 -2.187 -11.178 1.00 0.00 H new ATOM 0 HA GLU A 22 6.818 -0.063 -11.096 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.655 0.020 -12.388 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.786 0.062 -10.867 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.181 2.364 -11.858 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.820 2.191 -10.236 1.00 0.00 H new ATOM 355 N TRP A 23 5.073 -0.950 -8.397 1.00 0.00 N ATOM 356 CA TRP A 23 5.047 -0.847 -6.898 1.00 0.00 C ATOM 357 C TRP A 23 6.488 -1.100 -6.411 1.00 0.00 C ATOM 358 O TRP A 23 7.058 -0.306 -5.723 1.00 0.00 O ATOM 359 CB TRP A 23 4.091 -1.945 -6.335 1.00 0.00 C ATOM 360 CG TRP A 23 3.709 -1.762 -4.876 1.00 0.00 C ATOM 361 CD1 TRP A 23 2.893 -2.592 -4.180 1.00 0.00 C ATOM 362 CD2 TRP A 23 4.100 -0.734 -3.937 1.00 0.00 C ATOM 363 NE1 TRP A 23 2.764 -2.119 -2.885 1.00 0.00 N ATOM 364 CE2 TRP A 23 3.484 -0.969 -2.694 1.00 0.00 C ATOM 365 CE3 TRP A 23 4.914 0.359 -4.065 1.00 0.00 C ATOM 366 CZ2 TRP A 23 3.683 -0.117 -1.610 1.00 0.00 C ATOM 367 CZ3 TRP A 23 5.137 1.227 -2.990 1.00 0.00 C ATOM 368 CH2 TRP A 23 4.516 0.992 -1.758 1.00 0.00 C ATOM 0 H TRP A 23 4.434 -1.646 -8.783 1.00 0.00 H new ATOM 0 HA TRP A 23 4.693 0.128 -6.564 1.00 0.00 H new ATOM 0 HB2 TRP A 23 3.182 -1.960 -6.936 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.567 -2.918 -6.453 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.420 -3.480 -4.573 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.203 -2.571 -2.163 1.00 0.00 H new ATOM 0 HE3 TRP A 23 5.393 0.555 -5.013 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 3.198 -0.313 -0.665 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 5.789 2.079 -3.111 1.00 0.00 H new ATOM 0 HH2 TRP A 23 4.680 1.664 -0.929 1.00 0.00 H new ATOM 379 N LEU A 24 7.078 -2.194 -6.811 1.00 0.00 N ATOM 380 CA LEU A 24 8.484 -2.525 -6.405 1.00 0.00 C ATOM 381 C LEU A 24 9.453 -1.329 -6.664 1.00 0.00 C ATOM 382 O LEU A 24 10.335 -1.080 -5.858 1.00 0.00 O ATOM 383 CB LEU A 24 8.917 -3.848 -7.123 1.00 0.00 C ATOM 384 CG LEU A 24 10.084 -3.658 -8.120 1.00 0.00 C ATOM 385 CD1 LEU A 24 11.423 -3.784 -7.385 1.00 0.00 C ATOM 386 CD2 LEU A 24 10.001 -4.739 -9.204 1.00 0.00 C ATOM 0 H LEU A 24 6.639 -2.889 -7.415 1.00 0.00 H new ATOM 0 HA LEU A 24 8.532 -2.696 -5.330 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.208 -4.581 -6.371 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.059 -4.260 -7.655 1.00 0.00 H new ATOM 0 HG LEU A 24 10.013 -2.669 -8.573 1.00 0.00 H new ATOM 0 HD11 LEU A 24 12.241 -3.649 -8.093 1.00 0.00 H new ATOM 0 HD12 LEU A 24 11.485 -3.021 -6.609 1.00 0.00 H new ATOM 0 HD13 LEU A 24 11.497 -4.772 -6.930 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.821 -4.610 -9.910 1.00 0.00 H new ATOM 0 HD22 LEU A 24 10.071 -5.724 -8.742 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.051 -4.653 -9.732 1.00 0.00 H new ATOM 398 N ARG A 25 9.266 -0.577 -7.749 1.00 0.00 N ATOM 399 CA ARG A 25 10.144 0.624 -8.033 1.00 0.00 C ATOM 400 C ARG A 25 9.996 1.676 -6.900 1.00 0.00 C ATOM 401 O ARG A 25 10.948 2.353 -6.557 1.00 0.00 O ATOM 402 CB ARG A 25 9.741 1.259 -9.378 1.00 0.00 C ATOM 403 CG ARG A 25 10.611 0.693 -10.509 1.00 0.00 C ATOM 404 CD ARG A 25 9.854 0.778 -11.842 1.00 0.00 C ATOM 405 NE ARG A 25 9.031 -0.457 -12.028 1.00 0.00 N ATOM 406 CZ ARG A 25 8.755 -0.896 -13.229 1.00 0.00 C ATOM 407 NH1 ARG A 25 9.622 -1.647 -13.862 1.00 0.00 N ATOM 408 NH2 ARG A 25 7.612 -0.589 -13.791 1.00 0.00 N ATOM 0 H ARG A 25 8.542 -0.748 -8.447 1.00 0.00 H new ATOM 0 HA ARG A 25 11.182 0.295 -8.082 1.00 0.00 H new ATOM 0 HB2 ARG A 25 8.689 1.059 -9.583 1.00 0.00 H new ATOM 0 HB3 ARG A 25 9.856 2.342 -9.327 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.545 1.251 -10.575 1.00 0.00 H new ATOM 0 HG3 ARG A 25 10.873 -0.343 -10.295 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.213 1.660 -11.853 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.559 0.886 -12.666 1.00 0.00 H new ATOM 0 HE ARG A 25 8.682 -0.961 -11.212 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.508 -1.887 -13.418 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.411 -1.991 -14.799 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.938 -0.008 -13.292 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.396 -0.931 -14.727 1.00 0.00 H new ATOM 422 N LYS A 26 8.812 1.796 -6.316 1.00 0.00 N ATOM 423 CA LYS A 26 8.572 2.770 -5.193 1.00 0.00 C ATOM 424 C LYS A 26 8.704 2.063 -3.817 1.00 0.00 C ATOM 425 O LYS A 26 9.132 2.669 -2.856 1.00 0.00 O ATOM 426 CB LYS A 26 7.149 3.338 -5.329 1.00 0.00 C ATOM 427 CG LYS A 26 7.008 4.597 -4.459 1.00 0.00 C ATOM 428 CD LYS A 26 5.560 5.112 -4.503 1.00 0.00 C ATOM 429 CE LYS A 26 4.829 4.760 -3.195 1.00 0.00 C ATOM 430 NZ LYS A 26 5.308 5.634 -2.079 1.00 0.00 N ATOM 0 H LYS A 26 7.992 1.249 -6.578 1.00 0.00 H new ATOM 0 HA LYS A 26 9.313 3.568 -5.250 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.942 3.580 -6.371 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.418 2.590 -5.024 1.00 0.00 H new ATOM 0 HG2 LYS A 26 7.290 4.371 -3.431 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.688 5.371 -4.814 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.555 6.192 -4.651 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.036 4.671 -5.351 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.754 4.884 -3.327 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.001 3.713 -2.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.525 5.815 -1.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.084 5.159 -1.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.649 6.537 -2.467 1.00 0.00 H new ATOM 444 N LYS A 27 8.305 0.797 -3.737 1.00 0.00 N ATOM 445 CA LYS A 27 8.333 -0.017 -2.461 1.00 0.00 C ATOM 446 C LYS A 27 9.677 0.047 -1.719 1.00 0.00 C ATOM 447 O LYS A 27 9.702 -0.039 -0.499 1.00 0.00 O ATOM 448 CB LYS A 27 7.976 -1.480 -2.806 1.00 0.00 C ATOM 449 CG LYS A 27 7.556 -2.272 -1.555 1.00 0.00 C ATOM 450 CD LYS A 27 6.275 -1.693 -0.955 1.00 0.00 C ATOM 451 CE LYS A 27 6.076 -2.226 0.466 1.00 0.00 C ATOM 452 NZ LYS A 27 6.815 -1.367 1.442 1.00 0.00 N ATOM 0 H LYS A 27 7.948 0.279 -4.539 1.00 0.00 H new ATOM 0 HA LYS A 27 7.601 0.414 -1.778 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.166 -1.495 -3.535 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.834 -1.964 -3.272 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.401 -3.319 -1.816 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.356 -2.244 -0.815 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.330 -0.605 -0.940 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.420 -1.960 -1.576 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.014 -2.240 0.713 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.432 -3.254 0.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.354 -1.970 2.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.469 -0.742 0.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.137 -0.791 1.981 1.00 0.00 H new ATOM 466 N LEU A 28 10.769 0.222 -2.425 1.00 0.00 N ATOM 467 CA LEU A 28 12.119 0.332 -1.749 1.00 0.00 C ATOM 468 C LEU A 28 12.150 1.594 -0.843 1.00 0.00 C ATOM 469 O LEU A 28 12.797 1.591 0.191 1.00 0.00 O ATOM 470 CB LEU A 28 13.270 0.361 -2.781 1.00 0.00 C ATOM 471 CG LEU A 28 13.088 1.481 -3.821 1.00 0.00 C ATOM 472 CD1 LEU A 28 14.188 2.531 -3.637 1.00 0.00 C ATOM 473 CD2 LEU A 28 13.193 0.884 -5.229 1.00 0.00 C ATOM 0 H LEU A 28 10.792 0.295 -3.442 1.00 0.00 H new ATOM 0 HA LEU A 28 12.268 -0.553 -1.130 1.00 0.00 H new ATOM 0 HB2 LEU A 28 14.218 0.500 -2.262 1.00 0.00 H new ATOM 0 HB3 LEU A 28 13.324 -0.601 -3.291 1.00 0.00 H new ATOM 0 HG LEU A 28 12.111 1.947 -3.689 1.00 0.00 H new ATOM 0 HD11 LEU A 28 14.060 3.325 -4.373 1.00 0.00 H new ATOM 0 HD12 LEU A 28 14.124 2.953 -2.634 1.00 0.00 H new ATOM 0 HD13 LEU A 28 15.163 2.064 -3.773 1.00 0.00 H new ATOM 0 HD21 LEU A 28 13.065 1.674 -5.969 1.00 0.00 H new ATOM 0 HD22 LEU A 28 14.172 0.423 -5.356 1.00 0.00 H new ATOM 0 HD23 LEU A 28 12.417 0.131 -5.364 1.00 0.00 H new ATOM 485 N GLN A 29 11.405 2.642 -1.199 1.00 0.00 N ATOM 486 CA GLN A 29 11.328 3.879 -0.341 1.00 0.00 C ATOM 487 C GLN A 29 10.061 3.821 0.566 1.00 0.00 C ATOM 488 O GLN A 29 9.592 4.843 1.046 1.00 0.00 O ATOM 489 CB GLN A 29 11.257 5.132 -1.238 1.00 0.00 C ATOM 490 CG GLN A 29 12.485 5.207 -2.159 1.00 0.00 C ATOM 491 CD GLN A 29 12.027 5.330 -3.618 1.00 0.00 C ATOM 492 OE1 GLN A 29 11.528 4.383 -4.193 1.00 0.00 O ATOM 493 NE2 GLN A 29 12.173 6.466 -4.247 1.00 0.00 N ATOM 0 H GLN A 29 10.848 2.684 -2.053 1.00 0.00 H new ATOM 0 HA GLN A 29 12.218 3.929 0.286 1.00 0.00 H new ATOM 0 HB2 GLN A 29 10.347 5.106 -1.837 1.00 0.00 H new ATOM 0 HB3 GLN A 29 11.205 6.027 -0.618 1.00 0.00 H new ATOM 0 HG2 GLN A 29 13.104 6.063 -1.888 1.00 0.00 H new ATOM 0 HG3 GLN A 29 13.101 4.316 -2.034 1.00 0.00 H new ATOM 0 HE21 GLN A 29 12.591 7.264 -3.769 1.00 0.00 H new ATOM 0 HE22 GLN A 29 11.869 6.555 -5.216 1.00 0.00 H new ATOM 502 N ASP A 30 9.520 2.633 0.812 1.00 0.00 N ATOM 503 CA ASP A 30 8.303 2.477 1.685 1.00 0.00 C ATOM 504 C ASP A 30 8.591 1.452 2.815 1.00 0.00 C ATOM 505 O ASP A 30 7.692 0.781 3.302 1.00 0.00 O ATOM 506 CB ASP A 30 7.139 1.975 0.814 1.00 0.00 C ATOM 507 CG ASP A 30 6.558 3.126 -0.013 1.00 0.00 C ATOM 508 OD1 ASP A 30 7.046 3.352 -1.103 1.00 0.00 O ATOM 509 OD2 ASP A 30 5.621 3.751 0.452 1.00 0.00 O ATOM 0 H ASP A 30 9.881 1.756 0.436 1.00 0.00 H new ATOM 0 HA ASP A 30 8.046 3.434 2.138 1.00 0.00 H new ATOM 0 HB2 ASP A 30 7.487 1.182 0.152 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.362 1.544 1.446 1.00 0.00 H new ATOM 514 N VAL A 31 9.839 1.329 3.234 1.00 0.00 N ATOM 515 CA VAL A 31 10.205 0.353 4.324 1.00 0.00 C ATOM 516 C VAL A 31 10.103 0.990 5.728 1.00 0.00 C ATOM 517 O VAL A 31 9.968 0.288 6.718 1.00 0.00 O ATOM 518 CB VAL A 31 11.631 -0.193 4.058 1.00 0.00 C ATOM 519 CG1 VAL A 31 12.704 0.860 4.389 1.00 0.00 C ATOM 520 CG2 VAL A 31 11.877 -1.451 4.902 1.00 0.00 C ATOM 0 H VAL A 31 10.623 1.867 2.864 1.00 0.00 H new ATOM 0 HA VAL A 31 9.492 -0.471 4.307 1.00 0.00 H new ATOM 0 HB VAL A 31 11.702 -0.438 2.998 1.00 0.00 H new ATOM 0 HG11 VAL A 31 13.693 0.446 4.192 1.00 0.00 H new ATOM 0 HG12 VAL A 31 12.550 1.743 3.769 1.00 0.00 H new ATOM 0 HG13 VAL A 31 12.630 1.137 5.441 1.00 0.00 H new ATOM 0 HG21 VAL A 31 12.881 -1.828 4.709 1.00 0.00 H new ATOM 0 HG22 VAL A 31 11.779 -1.205 5.959 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.146 -2.215 4.638 1.00 0.00 H new ATOM 530 N HIS A 32 10.164 2.295 5.811 1.00 0.00 N ATOM 531 CA HIS A 32 10.076 3.000 7.137 1.00 0.00 C ATOM 532 C HIS A 32 8.603 3.371 7.431 1.00 0.00 C ATOM 533 O HIS A 32 8.221 4.531 7.386 1.00 0.00 O ATOM 534 CB HIS A 32 10.970 4.262 7.119 1.00 0.00 C ATOM 535 CG HIS A 32 12.399 3.888 6.798 1.00 0.00 C ATOM 536 ND1 HIS A 32 13.094 2.916 7.505 1.00 0.00 N ATOM 537 CD2 HIS A 32 13.269 4.347 5.841 1.00 0.00 C ATOM 538 CE1 HIS A 32 14.323 2.823 6.964 1.00 0.00 C ATOM 539 NE2 HIS A 32 14.481 3.673 5.947 1.00 0.00 N ATOM 0 H HIS A 32 10.272 2.915 5.008 1.00 0.00 H new ATOM 0 HA HIS A 32 10.431 2.339 7.928 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.597 4.970 6.379 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.926 4.761 8.087 1.00 0.00 H new ATOM 0 HD2 HIS A 32 13.046 5.115 5.115 1.00 0.00 H new ATOM 0 HE1 HIS A 32 15.088 2.144 7.310 1.00 0.00 H new ATOM 0 HE2 HIS A 32 15.313 3.801 5.371 1.00 0.00 H new ATOM 547 N ASN A 33 7.782 2.368 7.741 1.00 0.00 N ATOM 548 CA ASN A 33 6.316 2.575 8.062 1.00 0.00 C ATOM 549 C ASN A 33 5.574 3.230 6.870 1.00 0.00 C ATOM 550 O ASN A 33 5.455 4.445 6.791 1.00 0.00 O ATOM 551 CB ASN A 33 6.163 3.443 9.333 1.00 0.00 C ATOM 552 CG ASN A 33 6.761 2.715 10.545 1.00 0.00 C ATOM 553 OD1 ASN A 33 6.103 1.905 11.164 1.00 0.00 O ATOM 554 ND2 ASN A 33 7.989 2.970 10.913 1.00 0.00 N ATOM 0 H ASN A 33 8.080 1.393 7.784 1.00 0.00 H new ATOM 0 HA ASN A 33 5.867 1.599 8.246 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.664 4.401 9.191 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.109 3.658 9.511 1.00 0.00 H new ATOM 0 HD21 ASN A 33 8.391 2.489 11.718 1.00 0.00 H new ATOM 0 HD22 ASN A 33 8.546 3.650 10.395 1.00 0.00 H new ATOM 561 N PHE A 34 5.064 2.423 5.948 1.00 0.00 N ATOM 562 CA PHE A 34 4.315 2.985 4.759 1.00 0.00 C ATOM 563 C PHE A 34 2.777 2.755 4.881 1.00 0.00 C ATOM 564 O PHE A 34 2.053 2.868 3.901 1.00 0.00 O ATOM 565 CB PHE A 34 4.887 2.379 3.447 1.00 0.00 C ATOM 566 CG PHE A 34 4.350 0.979 3.161 1.00 0.00 C ATOM 567 CD1 PHE A 34 4.753 -0.117 3.939 1.00 0.00 C ATOM 568 CD2 PHE A 34 3.449 0.787 2.107 1.00 0.00 C ATOM 569 CE1 PHE A 34 4.252 -1.394 3.663 1.00 0.00 C ATOM 570 CE2 PHE A 34 2.950 -0.490 1.833 1.00 0.00 C ATOM 571 CZ PHE A 34 3.350 -1.579 2.611 1.00 0.00 C ATOM 0 H PHE A 34 5.135 1.406 5.969 1.00 0.00 H new ATOM 0 HA PHE A 34 4.461 4.065 4.736 1.00 0.00 H new ATOM 0 HB2 PHE A 34 4.642 3.035 2.612 1.00 0.00 H new ATOM 0 HB3 PHE A 34 5.974 2.340 3.514 1.00 0.00 H new ATOM 0 HD1 PHE A 34 5.450 0.025 4.751 1.00 0.00 H new ATOM 0 HD2 PHE A 34 3.139 1.627 1.504 1.00 0.00 H new ATOM 0 HE1 PHE A 34 4.562 -2.237 4.263 1.00 0.00 H new ATOM 0 HE2 PHE A 34 2.255 -0.635 1.019 1.00 0.00 H new ATOM 0 HZ PHE A 34 2.962 -2.565 2.400 1.00 0.00 H new ATOM 581 N VAL A 35 2.275 2.469 6.075 1.00 0.00 N ATOM 582 CA VAL A 35 0.796 2.259 6.271 1.00 0.00 C ATOM 583 C VAL A 35 0.386 2.680 7.704 1.00 0.00 C ATOM 584 O VAL A 35 1.172 2.595 8.638 1.00 0.00 O ATOM 585 CB VAL A 35 0.430 0.775 6.000 1.00 0.00 C ATOM 586 CG1 VAL A 35 1.030 -0.150 7.072 1.00 0.00 C ATOM 587 CG2 VAL A 35 -1.099 0.607 5.982 1.00 0.00 C ATOM 0 H VAL A 35 2.834 2.373 6.923 1.00 0.00 H new ATOM 0 HA VAL A 35 0.247 2.880 5.563 1.00 0.00 H new ATOM 0 HB VAL A 35 0.845 0.499 5.031 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.757 -1.183 6.856 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.116 -0.054 7.069 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.643 0.130 8.052 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -1.348 -0.437 5.791 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.509 0.908 6.946 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -1.524 1.231 5.196 1.00 0.00 H new ATOM 597 N ALA A 36 -0.845 3.130 7.864 1.00 0.00 N ATOM 598 CA ALA A 36 -1.362 3.564 9.201 1.00 0.00 C ATOM 599 C ALA A 36 -2.284 2.453 9.780 1.00 0.00 C ATOM 600 O ALA A 36 -1.979 1.277 9.646 1.00 0.00 O ATOM 601 CB ALA A 36 -2.106 4.899 9.008 1.00 0.00 C ATOM 0 H ALA A 36 -1.522 3.214 7.105 1.00 0.00 H new ATOM 0 HA ALA A 36 -0.553 3.716 9.916 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.495 5.241 9.967 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.418 5.644 8.609 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.932 4.758 8.311 1.00 0.00 H new ATOM 607 N LEU A 37 -3.387 2.814 10.429 1.00 0.00 N ATOM 608 CA LEU A 37 -4.328 1.793 11.030 1.00 0.00 C ATOM 609 C LEU A 37 -4.870 0.838 9.941 1.00 0.00 C ATOM 610 O LEU A 37 -5.373 1.316 8.936 1.00 0.00 O ATOM 611 CB LEU A 37 -5.514 2.520 11.719 1.00 0.00 C ATOM 612 CG LEU A 37 -5.693 2.068 13.187 1.00 0.00 C ATOM 613 CD1 LEU A 37 -5.832 0.541 13.282 1.00 0.00 C ATOM 614 CD2 LEU A 37 -4.494 2.529 14.028 1.00 0.00 C ATOM 615 OXT LEU A 37 -4.771 -0.361 10.138 1.00 0.00 O ATOM 0 H LEU A 37 -3.674 3.783 10.567 1.00 0.00 H new ATOM 0 HA LEU A 37 -3.778 1.206 11.765 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -5.347 3.597 11.688 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -6.432 2.324 11.164 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.606 2.523 13.572 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -5.957 0.251 14.325 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -6.702 0.219 12.710 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -4.936 0.068 12.879 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -4.628 2.206 15.060 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.579 2.092 13.627 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -4.422 3.616 13.994 1.00 0.00 H new TER 627 LEU A 37