USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 292 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 29 GLN : amide:sc= -0.108 X(o=-0.47,f=-0.39) USER MOD Set 1.2: A 33 ASN : amide:sc= -0.359 K(o=-0.47,f=-1.7) 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 3 SER OG : rot 180:sc= -0.066 USER MOD Single : A 6 GLN : amide:sc= 0.258 X(o=0.26,f=-0.00032) USER MOD Single : A 8 MET CE :methyl 138:sc= -0.0226 (180deg=-1.48) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ -172:sc= 0.482 (180deg=0.447) USER MOD Single : A 14 HIS : no HD1:sc= -0.333 X(o=-0.33,f=-0.66) USER MOD Single : A 16 ASN : amide:sc= 0.488 K(o=0.49,f=-6.3!) 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+ -175:sc= 0.529 (180deg=0.48) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.0722 X(o=-0.072,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 5.463 3.448 17.588 1.00 0.00 N ATOM 2 CA SER A 1 5.554 4.673 16.726 1.00 0.00 C ATOM 3 C SER A 1 4.161 5.048 16.181 1.00 0.00 C ATOM 4 O SER A 1 3.687 6.147 16.414 1.00 0.00 O ATOM 5 CB SER A 1 6.520 4.418 15.556 1.00 0.00 C ATOM 6 OG SER A 1 6.831 5.655 14.923 1.00 0.00 O ATOM 0 H1 SER A 1 6.408 3.206 17.949 1.00 0.00 H new ATOM 0 H2 SER A 1 4.824 3.633 18.388 1.00 0.00 H new ATOM 0 H3 SER A 1 5.094 2.655 17.026 1.00 0.00 H new ATOM 0 HA SER A 1 5.930 5.499 17.329 1.00 0.00 H new ATOM 0 HB2 SER A 1 7.431 3.943 15.919 1.00 0.00 H new ATOM 0 HB3 SER A 1 6.068 3.733 14.839 1.00 0.00 H new ATOM 0 HG SER A 1 7.448 5.495 14.178 1.00 0.00 H new ATOM 14 N VAL A 2 3.512 4.145 15.460 1.00 0.00 N ATOM 15 CA VAL A 2 2.146 4.434 14.888 1.00 0.00 C ATOM 16 C VAL A 2 1.182 3.271 15.194 1.00 0.00 C ATOM 17 O VAL A 2 1.608 2.163 15.496 1.00 0.00 O ATOM 18 CB VAL A 2 2.237 4.640 13.358 1.00 0.00 C ATOM 19 CG1 VAL A 2 2.970 5.949 13.050 1.00 0.00 C ATOM 20 CG2 VAL A 2 2.985 3.472 12.693 1.00 0.00 C ATOM 0 H VAL A 2 3.875 3.216 15.244 1.00 0.00 H new ATOM 0 HA VAL A 2 1.766 5.345 15.350 1.00 0.00 H new ATOM 0 HB VAL A 2 1.223 4.682 12.960 1.00 0.00 H new ATOM 0 HG11 VAL A 2 3.030 6.087 11.970 1.00 0.00 H new ATOM 0 HG12 VAL A 2 2.426 6.783 13.493 1.00 0.00 H new ATOM 0 HG13 VAL A 2 3.976 5.909 13.467 1.00 0.00 H new ATOM 0 HG21 VAL A 2 3.037 3.639 11.617 1.00 0.00 H new ATOM 0 HG22 VAL A 2 3.994 3.408 13.099 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.455 2.541 12.891 1.00 0.00 H new ATOM 30 N SER A 3 -0.112 3.516 15.086 1.00 0.00 N ATOM 31 CA SER A 3 -1.130 2.446 15.335 1.00 0.00 C ATOM 32 C SER A 3 -2.272 2.695 14.352 1.00 0.00 C ATOM 33 O SER A 3 -3.309 3.253 14.690 1.00 0.00 O ATOM 34 CB SER A 3 -1.638 2.506 16.777 1.00 0.00 C ATOM 35 OG SER A 3 -0.595 2.134 17.671 1.00 0.00 O ATOM 0 H SER A 3 -0.503 4.423 14.833 1.00 0.00 H new ATOM 0 HA SER A 3 -0.698 1.456 15.192 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.986 3.513 17.008 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.491 1.838 16.900 1.00 0.00 H new ATOM 0 HG SER A 3 -0.924 2.175 18.593 1.00 0.00 H new ATOM 41 N GLU A 4 -2.041 2.340 13.115 1.00 0.00 N ATOM 42 CA GLU A 4 -3.047 2.600 12.036 1.00 0.00 C ATOM 43 C GLU A 4 -2.901 1.554 10.907 1.00 0.00 C ATOM 44 O GLU A 4 -3.859 0.889 10.554 1.00 0.00 O ATOM 45 CB GLU A 4 -2.881 4.056 11.492 1.00 0.00 C ATOM 46 CG GLU A 4 -1.488 4.688 11.796 1.00 0.00 C ATOM 47 CD GLU A 4 -0.468 4.344 10.706 1.00 0.00 C ATOM 48 OE1 GLU A 4 -0.469 5.011 9.686 1.00 0.00 O ATOM 49 OE2 GLU A 4 0.304 3.422 10.920 1.00 0.00 O ATOM 0 H GLU A 4 -1.189 1.876 12.800 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.052 2.506 12.448 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.039 4.051 10.414 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.658 4.686 11.925 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.587 5.771 11.875 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.127 4.330 12.760 1.00 0.00 H new ATOM 56 N ILE A 5 -1.710 1.399 10.365 1.00 0.00 N ATOM 57 CA ILE A 5 -1.451 0.389 9.273 1.00 0.00 C ATOM 58 C ILE A 5 -0.171 -0.403 9.567 1.00 0.00 C ATOM 59 O ILE A 5 -0.133 -1.574 9.283 1.00 0.00 O ATOM 60 CB ILE A 5 -1.355 1.062 7.882 1.00 0.00 C ATOM 61 CG1 ILE A 5 -0.427 2.293 7.916 1.00 0.00 C ATOM 62 CG2 ILE A 5 -2.752 1.497 7.428 1.00 0.00 C ATOM 63 CD1 ILE A 5 0.307 2.428 6.579 1.00 0.00 C ATOM 0 H ILE A 5 -0.889 1.940 10.638 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.298 -0.297 9.254 1.00 0.00 H new ATOM 0 HB ILE A 5 -0.938 0.337 7.183 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.009 3.193 8.114 1.00 0.00 H new ATOM 0 HG13 ILE A 5 0.293 2.194 8.728 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.685 1.971 6.449 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.402 0.624 7.365 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.164 2.206 8.147 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.961 3.299 6.609 1.00 0.00 H new ATOM 0 HD12 ILE A 5 0.903 1.533 6.399 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.420 2.548 5.775 1.00 0.00 H new ATOM 75 N GLN A 6 0.864 0.200 10.148 1.00 0.00 N ATOM 76 CA GLN A 6 2.115 -0.566 10.469 1.00 0.00 C ATOM 77 C GLN A 6 1.782 -1.669 11.459 1.00 0.00 C ATOM 78 O GLN A 6 1.932 -2.789 11.101 1.00 0.00 O ATOM 79 CB GLN A 6 3.193 0.394 11.018 1.00 0.00 C ATOM 80 CG GLN A 6 4.331 -0.378 11.715 1.00 0.00 C ATOM 81 CD GLN A 6 5.502 0.570 11.990 1.00 0.00 C ATOM 82 OE1 GLN A 6 5.558 1.198 13.029 1.00 0.00 O ATOM 83 NE2 GLN A 6 6.449 0.704 11.099 1.00 0.00 N ATOM 0 H GLN A 6 0.886 1.186 10.408 1.00 0.00 H new ATOM 0 HA GLN A 6 2.518 -1.027 9.567 1.00 0.00 H new ATOM 0 HB2 GLN A 6 3.602 0.989 10.202 1.00 0.00 H new ATOM 0 HB3 GLN A 6 2.738 1.090 11.723 1.00 0.00 H new ATOM 0 HG2 GLN A 6 3.972 -0.809 12.649 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.660 -1.206 11.087 1.00 0.00 H new ATOM 0 HE21 GLN A 6 6.406 0.179 10.226 1.00 0.00 H new ATOM 0 HE22 GLN A 6 7.231 1.334 11.277 1.00 0.00 H new ATOM 92 N LEU A 7 1.302 -1.401 12.658 1.00 0.00 N ATOM 93 CA LEU A 7 0.966 -2.549 13.595 1.00 0.00 C ATOM 94 C LEU A 7 0.066 -3.618 12.893 1.00 0.00 C ATOM 95 O LEU A 7 0.067 -4.762 13.314 1.00 0.00 O ATOM 96 CB LEU A 7 0.280 -2.022 14.865 1.00 0.00 C ATOM 97 CG LEU A 7 1.343 -1.641 15.908 1.00 0.00 C ATOM 98 CD1 LEU A 7 0.733 -0.681 16.934 1.00 0.00 C ATOM 99 CD2 LEU A 7 1.840 -2.902 16.627 1.00 0.00 C ATOM 0 H LEU A 7 1.130 -0.466 13.027 1.00 0.00 H new ATOM 0 HA LEU A 7 1.902 -3.034 13.874 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.335 -1.155 14.625 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.387 -2.782 15.272 1.00 0.00 H new ATOM 0 HG LEU A 7 2.180 -1.157 15.405 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.487 -0.411 17.673 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.383 0.219 16.428 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.106 -1.166 17.432 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.593 -2.627 17.365 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.003 -3.390 17.127 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.277 -3.587 15.900 1.00 0.00 H new ATOM 111 N MET A 8 -0.633 -3.271 11.786 1.00 0.00 N ATOM 112 CA MET A 8 -1.442 -4.284 11.003 1.00 0.00 C ATOM 113 C MET A 8 -0.582 -5.525 10.718 1.00 0.00 C ATOM 114 O MET A 8 -1.035 -6.652 10.819 1.00 0.00 O ATOM 115 CB MET A 8 -1.926 -3.676 9.675 1.00 0.00 C ATOM 116 CG MET A 8 -3.146 -4.445 9.152 1.00 0.00 C ATOM 117 SD MET A 8 -4.230 -3.314 8.240 1.00 0.00 S ATOM 118 CE MET A 8 -3.253 -3.219 6.719 1.00 0.00 C ATOM 0 H MET A 8 -0.665 -2.324 11.407 1.00 0.00 H new ATOM 0 HA MET A 8 -2.311 -4.570 11.596 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.183 -2.627 9.820 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.123 -3.709 8.938 1.00 0.00 H new ATOM 0 HG2 MET A 8 -2.825 -5.260 8.503 1.00 0.00 H new ATOM 0 HG3 MET A 8 -3.689 -4.895 9.983 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.918 -3.261 5.856 1.00 0.00 H new ATOM 0 HE2 MET A 8 -2.696 -2.282 6.702 1.00 0.00 H new ATOM 0 HE3 MET A 8 -2.556 -4.056 6.681 1.00 0.00 H new ATOM 128 N HIS A 9 0.655 -5.290 10.361 1.00 0.00 N ATOM 129 CA HIS A 9 1.630 -6.390 10.047 1.00 0.00 C ATOM 130 C HIS A 9 3.067 -5.898 10.342 1.00 0.00 C ATOM 131 O HIS A 9 4.002 -6.249 9.630 1.00 0.00 O ATOM 132 CB HIS A 9 1.496 -6.587 8.544 1.00 0.00 C ATOM 133 CG HIS A 9 1.232 -8.028 8.213 1.00 0.00 C ATOM 134 ND1 HIS A 9 2.255 -8.927 7.956 1.00 0.00 N ATOM 135 CD2 HIS A 9 0.066 -8.741 8.093 1.00 0.00 C ATOM 136 CE1 HIS A 9 1.689 -10.120 7.696 1.00 0.00 C ATOM 137 NE2 HIS A 9 0.356 -10.062 7.767 1.00 0.00 N ATOM 0 H HIS A 9 1.046 -4.352 10.270 1.00 0.00 H new ATOM 0 HA HIS A 9 1.441 -7.295 10.625 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.684 -5.968 8.163 1.00 0.00 H new ATOM 0 HB3 HIS A 9 2.408 -6.257 8.047 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -0.926 -8.338 8.231 1.00 0.00 H new ATOM 0 HE1 HIS A 9 2.245 -11.015 7.459 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.306 -10.823 7.615 1.00 0.00 H new ATOM 145 N ASN A 10 3.210 -4.955 11.278 1.00 0.00 N ATOM 146 CA ASN A 10 4.522 -4.246 11.490 1.00 0.00 C ATOM 147 C ASN A 10 4.897 -3.658 10.079 1.00 0.00 C ATOM 148 O ASN A 10 6.021 -3.685 9.608 1.00 0.00 O ATOM 149 CB ASN A 10 5.558 -5.198 12.025 1.00 0.00 C ATOM 150 CG ASN A 10 5.394 -5.348 13.541 1.00 0.00 C ATOM 151 OD1 ASN A 10 4.687 -6.219 14.001 1.00 0.00 O ATOM 152 ND2 ASN A 10 6.017 -4.527 14.345 1.00 0.00 N ATOM 0 H ASN A 10 2.462 -4.653 11.902 1.00 0.00 H new ATOM 0 HA ASN A 10 4.462 -3.451 12.233 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.456 -6.170 11.541 1.00 0.00 H new ATOM 0 HB3 ASN A 10 6.557 -4.830 11.793 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.907 -4.621 15.355 1.00 0.00 H new ATOM 0 HD22 ASN A 10 6.613 -3.793 13.963 1.00 0.00 H new ATOM 159 N LEU A 11 3.837 -3.202 9.423 1.00 0.00 N ATOM 160 CA LEU A 11 3.786 -2.650 8.041 1.00 0.00 C ATOM 161 C LEU A 11 4.507 -1.297 7.916 1.00 0.00 C ATOM 162 O LEU A 11 5.209 -0.855 8.810 1.00 0.00 O ATOM 163 CB LEU A 11 2.259 -2.470 7.719 1.00 0.00 C ATOM 164 CG LEU A 11 1.658 -3.703 7.059 1.00 0.00 C ATOM 165 CD1 LEU A 11 0.222 -3.402 6.624 1.00 0.00 C ATOM 166 CD2 LEU A 11 2.479 -4.147 5.839 1.00 0.00 C ATOM 0 H LEU A 11 2.915 -3.201 9.859 1.00 0.00 H new ATOM 0 HA LEU A 11 4.292 -3.323 7.348 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.719 -2.254 8.641 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.127 -1.609 7.063 1.00 0.00 H new ATOM 0 HG LEU A 11 1.668 -4.514 7.788 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.208 -4.285 6.151 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.373 -3.131 7.496 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.223 -2.575 5.914 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.020 -5.030 5.393 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.504 -3.342 5.105 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.496 -4.385 6.152 1.00 0.00 H new ATOM 178 N GLY A 12 4.321 -0.652 6.784 1.00 0.00 N ATOM 179 CA GLY A 12 4.964 0.682 6.524 1.00 0.00 C ATOM 180 C GLY A 12 6.448 0.544 6.107 1.00 0.00 C ATOM 181 O GLY A 12 7.145 1.541 6.037 1.00 0.00 O ATOM 0 H GLY A 12 3.743 -0.998 6.019 1.00 0.00 H new ATOM 0 HA2 GLY A 12 4.415 1.201 5.739 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.896 1.297 7.421 1.00 0.00 H new ATOM 185 N LYS A 13 6.936 -0.660 5.810 1.00 0.00 N ATOM 186 CA LYS A 13 8.368 -0.821 5.375 1.00 0.00 C ATOM 187 C LYS A 13 8.480 -0.345 3.915 1.00 0.00 C ATOM 188 O LYS A 13 9.270 0.531 3.606 1.00 0.00 O ATOM 189 CB LYS A 13 8.799 -2.299 5.492 1.00 0.00 C ATOM 190 CG LYS A 13 10.191 -2.393 6.136 1.00 0.00 C ATOM 191 CD LYS A 13 11.274 -1.996 5.116 1.00 0.00 C ATOM 192 CE LYS A 13 11.883 -0.638 5.499 1.00 0.00 C ATOM 193 NZ LYS A 13 12.172 0.156 4.265 1.00 0.00 N ATOM 0 H LYS A 13 6.400 -1.527 5.853 1.00 0.00 H new ATOM 0 HA LYS A 13 9.024 -0.229 6.013 1.00 0.00 H new ATOM 0 HB2 LYS A 13 8.075 -2.851 6.091 1.00 0.00 H new ATOM 0 HB3 LYS A 13 8.814 -2.761 4.505 1.00 0.00 H new ATOM 0 HG2 LYS A 13 10.243 -1.739 7.006 1.00 0.00 H new ATOM 0 HG3 LYS A 13 10.369 -3.408 6.490 1.00 0.00 H new ATOM 0 HD2 LYS A 13 12.053 -2.758 5.085 1.00 0.00 H new ATOM 0 HD3 LYS A 13 10.842 -1.941 4.117 1.00 0.00 H new ATOM 0 HE2 LYS A 13 11.195 -0.089 6.142 1.00 0.00 H new ATOM 0 HE3 LYS A 13 12.800 -0.788 6.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 12.705 1.012 4.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 12.734 -0.419 3.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.277 0.428 3.810 1.00 0.00 H new ATOM 207 N HIS A 14 7.657 -0.895 3.037 1.00 0.00 N ATOM 208 CA HIS A 14 7.649 -0.463 1.596 1.00 0.00 C ATOM 209 C HIS A 14 6.822 0.843 1.456 1.00 0.00 C ATOM 210 O HIS A 14 7.104 1.663 0.606 1.00 0.00 O ATOM 211 CB HIS A 14 7.062 -1.592 0.707 1.00 0.00 C ATOM 212 CG HIS A 14 5.559 -1.718 0.862 1.00 0.00 C ATOM 213 ND1 HIS A 14 4.688 -1.398 -0.166 1.00 0.00 N ATOM 214 CD2 HIS A 14 4.763 -2.122 1.910 1.00 0.00 C ATOM 215 CE1 HIS A 14 3.437 -1.611 0.277 1.00 0.00 C ATOM 216 NE2 HIS A 14 3.425 -2.051 1.536 1.00 0.00 N ATOM 0 H HIS A 14 6.987 -1.630 3.263 1.00 0.00 H new ATOM 0 HA HIS A 14 8.669 -0.268 1.264 1.00 0.00 H new ATOM 0 HB2 HIS A 14 7.303 -1.392 -0.337 1.00 0.00 H new ATOM 0 HB3 HIS A 14 7.533 -2.540 0.967 1.00 0.00 H new ATOM 0 HD2 HIS A 14 5.123 -2.445 2.876 1.00 0.00 H new ATOM 0 HE1 HIS A 14 2.549 -1.446 -0.315 1.00 0.00 H new ATOM 0 HE2 HIS A 14 2.610 -2.285 2.103 1.00 0.00 H new ATOM 224 N LEU A 15 5.812 1.024 2.301 1.00 0.00 N ATOM 225 CA LEU A 15 4.950 2.231 2.271 1.00 0.00 C ATOM 226 C LEU A 15 5.729 3.436 2.806 1.00 0.00 C ATOM 227 O LEU A 15 6.384 3.376 3.836 1.00 0.00 O ATOM 228 CB LEU A 15 3.694 1.991 3.130 1.00 0.00 C ATOM 229 CG LEU A 15 2.437 2.364 2.336 1.00 0.00 C ATOM 230 CD1 LEU A 15 2.223 1.370 1.191 1.00 0.00 C ATOM 231 CD2 LEU A 15 1.222 2.329 3.262 1.00 0.00 C ATOM 0 H LEU A 15 5.558 0.352 3.025 1.00 0.00 H new ATOM 0 HA LEU A 15 4.646 2.433 1.244 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.645 0.945 3.434 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.748 2.586 4.042 1.00 0.00 H new ATOM 0 HG LEU A 15 2.563 3.365 1.924 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.327 1.644 0.634 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.086 1.391 0.525 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.103 0.366 1.598 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.327 2.594 2.699 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.107 1.326 3.674 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.363 3.041 4.075 1.00 0.00 H new ATOM 243 N ASN A 16 5.647 4.516 2.087 1.00 0.00 N ATOM 244 CA ASN A 16 6.356 5.788 2.467 1.00 0.00 C ATOM 245 C ASN A 16 5.418 6.996 2.178 1.00 0.00 C ATOM 246 O ASN A 16 4.506 7.240 2.946 1.00 0.00 O ATOM 247 CB ASN A 16 7.719 5.888 1.713 1.00 0.00 C ATOM 248 CG ASN A 16 7.602 5.407 0.247 1.00 0.00 C ATOM 249 OD1 ASN A 16 7.112 6.123 -0.605 1.00 0.00 O ATOM 250 ND2 ASN A 16 8.036 4.227 -0.088 1.00 0.00 N ATOM 0 H ASN A 16 5.105 4.582 1.225 1.00 0.00 H new ATOM 0 HA ASN A 16 6.588 5.794 3.532 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.069 6.920 1.730 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.467 5.289 2.233 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.963 3.913 -1.056 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.449 3.616 0.617 1.00 0.00 H new ATOM 257 N SER A 17 5.607 7.727 1.083 1.00 0.00 N ATOM 258 CA SER A 17 4.711 8.877 0.738 1.00 0.00 C ATOM 259 C SER A 17 3.972 8.520 -0.561 1.00 0.00 C ATOM 260 O SER A 17 2.754 8.452 -0.574 1.00 0.00 O ATOM 261 CB SER A 17 5.542 10.152 0.552 1.00 0.00 C ATOM 262 OG SER A 17 5.821 10.716 1.827 1.00 0.00 O ATOM 0 H SER A 17 6.358 7.563 0.413 1.00 0.00 H new ATOM 0 HA SER A 17 3.994 9.060 1.539 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.471 9.922 0.031 1.00 0.00 H new ATOM 0 HB3 SER A 17 4.999 10.868 -0.065 1.00 0.00 H new ATOM 0 HG SER A 17 6.354 11.531 1.715 1.00 0.00 H new ATOM 268 N MET A 18 4.705 8.239 -1.641 1.00 0.00 N ATOM 269 CA MET A 18 4.044 7.829 -2.927 1.00 0.00 C ATOM 270 C MET A 18 3.589 6.368 -2.804 1.00 0.00 C ATOM 271 O MET A 18 2.488 6.040 -3.198 1.00 0.00 O ATOM 272 CB MET A 18 4.990 7.987 -4.118 1.00 0.00 C ATOM 273 CG MET A 18 4.160 8.419 -5.330 1.00 0.00 C ATOM 274 SD MET A 18 5.207 8.454 -6.807 1.00 0.00 S ATOM 275 CE MET A 18 4.679 6.867 -7.501 1.00 0.00 C ATOM 0 H MET A 18 5.724 8.279 -1.675 1.00 0.00 H new ATOM 0 HA MET A 18 3.186 8.477 -3.104 1.00 0.00 H new ATOM 0 HB2 MET A 18 5.758 8.729 -3.898 1.00 0.00 H new ATOM 0 HB3 MET A 18 5.504 7.048 -4.323 1.00 0.00 H new ATOM 0 HG2 MET A 18 3.329 7.729 -5.478 1.00 0.00 H new ATOM 0 HG3 MET A 18 3.729 9.405 -5.155 1.00 0.00 H new ATOM 0 HE1 MET A 18 5.210 6.684 -8.435 1.00 0.00 H new ATOM 0 HE2 MET A 18 4.902 6.068 -6.794 1.00 0.00 H new ATOM 0 HE3 MET A 18 3.606 6.893 -7.693 1.00 0.00 H new ATOM 285 N GLU A 19 4.395 5.498 -2.195 1.00 0.00 N ATOM 286 CA GLU A 19 3.939 4.080 -1.976 1.00 0.00 C ATOM 287 C GLU A 19 2.689 4.125 -1.053 1.00 0.00 C ATOM 288 O GLU A 19 1.803 3.298 -1.164 1.00 0.00 O ATOM 289 CB GLU A 19 5.055 3.248 -1.330 1.00 0.00 C ATOM 290 CG GLU A 19 4.735 1.750 -1.473 1.00 0.00 C ATOM 291 CD GLU A 19 5.684 1.100 -2.486 1.00 0.00 C ATOM 292 OE1 GLU A 19 5.508 1.332 -3.671 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.565 0.374 -2.057 1.00 0.00 O ATOM 0 H GLU A 19 5.330 5.713 -1.849 1.00 0.00 H new ATOM 0 HA GLU A 19 3.691 3.611 -2.928 1.00 0.00 H new ATOM 0 HB2 GLU A 19 6.010 3.472 -1.805 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.153 3.510 -0.276 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.830 1.256 -0.506 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.702 1.621 -1.796 1.00 0.00 H new ATOM 300 N ARG A 20 2.588 5.155 -0.200 1.00 0.00 N ATOM 301 CA ARG A 20 1.388 5.350 0.682 1.00 0.00 C ATOM 302 C ARG A 20 0.366 6.307 -0.021 1.00 0.00 C ATOM 303 O ARG A 20 -0.402 7.011 0.618 1.00 0.00 O ATOM 304 CB ARG A 20 1.864 5.968 1.985 1.00 0.00 C ATOM 305 CG ARG A 20 0.852 5.712 3.109 1.00 0.00 C ATOM 306 CD ARG A 20 1.429 6.205 4.441 1.00 0.00 C ATOM 307 NE ARG A 20 1.184 7.677 4.577 1.00 0.00 N ATOM 308 CZ ARG A 20 2.158 8.531 4.395 1.00 0.00 C ATOM 309 NH1 ARG A 20 3.072 8.691 5.323 1.00 0.00 N ATOM 310 NH2 ARG A 20 2.216 9.228 3.287 1.00 0.00 N ATOM 0 H ARG A 20 3.307 5.870 -0.090 1.00 0.00 H new ATOM 0 HA ARG A 20 0.894 4.397 0.873 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.833 5.550 2.259 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.006 7.041 1.854 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.084 6.227 2.894 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.624 4.648 3.171 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.966 5.670 5.270 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.498 5.998 4.485 1.00 0.00 H new ATOM 0 HE ARG A 20 0.251 8.015 4.813 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.023 8.149 6.186 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.832 9.357 5.181 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.503 9.104 2.569 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.975 9.895 3.143 1.00 0.00 H new ATOM 324 N VAL A 21 0.326 6.251 -1.332 1.00 0.00 N ATOM 325 CA VAL A 21 -0.661 7.033 -2.163 1.00 0.00 C ATOM 326 C VAL A 21 -1.341 6.047 -3.158 1.00 0.00 C ATOM 327 O VAL A 21 -2.536 6.104 -3.363 1.00 0.00 O ATOM 328 CB VAL A 21 0.030 8.233 -2.890 1.00 0.00 C ATOM 329 CG1 VAL A 21 0.488 7.894 -4.318 1.00 0.00 C ATOM 330 CG2 VAL A 21 -0.971 9.384 -2.972 1.00 0.00 C ATOM 0 H VAL A 21 0.960 5.674 -1.885 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.424 7.477 -1.523 1.00 0.00 H new ATOM 0 HB VAL A 21 0.918 8.493 -2.315 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.959 8.769 -4.766 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.204 7.073 -4.285 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.374 7.600 -4.916 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.509 10.233 -3.476 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.849 9.063 -3.532 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.270 9.679 -1.966 1.00 0.00 H new ATOM 340 N GLU A 22 -0.579 5.131 -3.742 1.00 0.00 N ATOM 341 CA GLU A 22 -1.132 4.101 -4.685 1.00 0.00 C ATOM 342 C GLU A 22 -1.838 2.999 -3.872 1.00 0.00 C ATOM 343 O GLU A 22 -2.896 2.528 -4.243 1.00 0.00 O ATOM 344 CB GLU A 22 0.041 3.455 -5.422 1.00 0.00 C ATOM 345 CG GLU A 22 0.230 4.078 -6.814 1.00 0.00 C ATOM 346 CD GLU A 22 0.863 5.475 -6.695 1.00 0.00 C ATOM 347 OE1 GLU A 22 1.982 5.568 -6.212 1.00 0.00 O ATOM 348 OE2 GLU A 22 0.217 6.428 -7.095 1.00 0.00 O ATOM 0 H GLU A 22 0.428 5.060 -3.595 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.831 4.567 -5.380 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.953 3.578 -4.838 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.133 2.383 -5.520 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.865 3.435 -7.424 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.732 4.150 -7.321 1.00 0.00 H new ATOM 355 N TRP A 23 -1.228 2.601 -2.761 1.00 0.00 N ATOM 356 CA TRP A 23 -1.785 1.539 -1.838 1.00 0.00 C ATOM 357 C TRP A 23 -3.272 1.802 -1.509 1.00 0.00 C ATOM 358 O TRP A 23 -4.070 0.889 -1.393 1.00 0.00 O ATOM 359 CB TRP A 23 -0.936 1.597 -0.524 1.00 0.00 C ATOM 360 CG TRP A 23 -1.427 2.681 0.412 1.00 0.00 C ATOM 361 CD1 TRP A 23 -1.277 3.979 0.219 1.00 0.00 C ATOM 362 CD2 TRP A 23 -2.187 2.555 1.628 1.00 0.00 C ATOM 363 NE1 TRP A 23 -1.887 4.665 1.265 1.00 0.00 N ATOM 364 CE2 TRP A 23 -2.424 3.815 2.178 1.00 0.00 C ATOM 365 CE3 TRP A 23 -2.650 1.468 2.285 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -3.107 3.979 3.382 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -3.344 1.583 3.498 1.00 0.00 C ATOM 368 CH2 TRP A 23 -3.562 2.848 4.059 1.00 0.00 C ATOM 0 H TRP A 23 -0.336 2.985 -2.449 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.729 0.560 -2.314 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.981 0.632 -0.019 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.109 1.778 -0.774 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.764 4.434 -0.615 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.926 5.682 1.337 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.481 0.487 1.865 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -3.281 4.966 3.784 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.710 0.699 3.999 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.076 2.946 5.004 1.00 0.00 H new ATOM 379 N LEU A 24 -3.593 3.058 -1.315 1.00 0.00 N ATOM 380 CA LEU A 24 -4.938 3.487 -0.935 1.00 0.00 C ATOM 381 C LEU A 24 -5.851 3.586 -2.158 1.00 0.00 C ATOM 382 O LEU A 24 -7.053 3.443 -2.027 1.00 0.00 O ATOM 383 CB LEU A 24 -4.827 4.811 -0.164 1.00 0.00 C ATOM 384 CG LEU A 24 -4.665 6.014 -1.117 1.00 0.00 C ATOM 385 CD1 LEU A 24 -6.034 6.597 -1.497 1.00 0.00 C ATOM 386 CD2 LEU A 24 -3.832 7.097 -0.434 1.00 0.00 C ATOM 0 H LEU A 24 -2.930 3.826 -1.415 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.400 2.746 -0.283 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.717 4.950 0.450 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.975 4.767 0.515 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.165 5.671 -2.023 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.895 7.444 -2.169 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.630 5.832 -1.995 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.550 6.930 -0.597 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.718 7.947 -1.107 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.334 7.421 0.478 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.849 6.697 -0.184 1.00 0.00 H new ATOM 398 N ARG A 25 -5.288 3.780 -3.349 1.00 0.00 N ATOM 399 CA ARG A 25 -6.126 3.814 -4.585 1.00 0.00 C ATOM 400 C ARG A 25 -6.901 2.470 -4.676 1.00 0.00 C ATOM 401 O ARG A 25 -8.009 2.432 -5.183 1.00 0.00 O ATOM 402 CB ARG A 25 -5.233 3.996 -5.828 1.00 0.00 C ATOM 403 CG ARG A 25 -5.624 5.282 -6.570 1.00 0.00 C ATOM 404 CD ARG A 25 -4.978 6.508 -5.901 1.00 0.00 C ATOM 405 NE ARG A 25 -3.487 6.459 -6.052 1.00 0.00 N ATOM 406 CZ ARG A 25 -2.927 6.586 -7.228 1.00 0.00 C ATOM 407 NH1 ARG A 25 -2.627 7.776 -7.684 1.00 0.00 N ATOM 408 NH2 ARG A 25 -2.660 5.517 -7.940 1.00 0.00 N ATOM 0 H ARG A 25 -4.288 3.914 -3.502 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.824 4.651 -4.544 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.186 4.042 -5.530 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.338 3.137 -6.491 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.307 5.219 -7.611 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.708 5.391 -6.573 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.366 7.422 -6.350 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.242 6.535 -4.844 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.902 6.325 -5.228 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.830 8.603 -7.123 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.191 7.876 -8.600 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.889 4.592 -7.576 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.224 5.611 -8.857 1.00 0.00 H new ATOM 422 N LYS A 26 -6.344 1.387 -4.108 1.00 0.00 N ATOM 423 CA LYS A 26 -7.061 0.074 -4.077 1.00 0.00 C ATOM 424 C LYS A 26 -7.774 -0.026 -2.712 1.00 0.00 C ATOM 425 O LYS A 26 -8.898 -0.479 -2.638 1.00 0.00 O ATOM 426 CB LYS A 26 -6.054 -1.077 -4.230 1.00 0.00 C ATOM 427 CG LYS A 26 -6.804 -2.401 -4.435 1.00 0.00 C ATOM 428 CD LYS A 26 -5.833 -3.577 -4.270 1.00 0.00 C ATOM 429 CE LYS A 26 -6.595 -4.819 -3.785 1.00 0.00 C ATOM 430 NZ LYS A 26 -6.332 -5.041 -2.331 1.00 0.00 N ATOM 0 H LYS A 26 -5.423 1.379 -3.671 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.780 0.006 -4.894 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.396 -0.886 -5.078 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.422 -1.140 -3.344 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.617 -2.485 -3.714 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.254 -2.425 -5.427 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.340 -3.789 -5.219 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.051 -3.317 -3.556 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.664 -4.690 -3.955 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.285 -5.693 -4.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.781 -5.929 -2.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.306 -5.099 -2.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.725 -4.250 -1.782 1.00 0.00 H new ATOM 444 N LYS A 27 -7.106 0.416 -1.642 1.00 0.00 N ATOM 445 CA LYS A 27 -7.680 0.392 -0.248 1.00 0.00 C ATOM 446 C LYS A 27 -9.067 1.082 -0.191 1.00 0.00 C ATOM 447 O LYS A 27 -9.940 0.641 0.539 1.00 0.00 O ATOM 448 CB LYS A 27 -6.639 1.035 0.713 1.00 0.00 C ATOM 449 CG LYS A 27 -6.994 2.475 1.176 1.00 0.00 C ATOM 450 CD LYS A 27 -6.028 2.898 2.275 1.00 0.00 C ATOM 451 CE LYS A 27 -6.784 3.640 3.385 1.00 0.00 C ATOM 452 NZ LYS A 27 -7.263 2.662 4.409 1.00 0.00 N ATOM 0 H LYS A 27 -6.162 0.800 -1.691 1.00 0.00 H new ATOM 0 HA LYS A 27 -7.862 -0.635 0.069 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.534 0.400 1.592 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.669 1.055 0.217 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.933 3.166 0.335 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.020 2.510 1.543 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.528 2.022 2.688 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.252 3.541 1.860 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.132 4.379 3.851 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.630 4.182 2.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.775 3.168 5.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.899 1.973 3.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.448 2.164 4.821 1.00 0.00 H new ATOM 466 N LEU A 28 -9.278 2.131 -0.975 1.00 0.00 N ATOM 467 CA LEU A 28 -10.610 2.831 -1.003 1.00 0.00 C ATOM 468 C LEU A 28 -11.660 1.882 -1.617 1.00 0.00 C ATOM 469 O LEU A 28 -12.742 1.731 -1.081 1.00 0.00 O ATOM 470 CB LEU A 28 -10.504 4.115 -1.844 1.00 0.00 C ATOM 471 CG LEU A 28 -10.544 5.343 -0.925 1.00 0.00 C ATOM 472 CD1 LEU A 28 -9.168 5.557 -0.286 1.00 0.00 C ATOM 473 CD2 LEU A 28 -10.924 6.580 -1.745 1.00 0.00 C ATOM 0 H LEU A 28 -8.576 2.530 -1.598 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.909 3.100 0.010 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.578 4.109 -2.418 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -11.323 4.159 -2.561 1.00 0.00 H new ATOM 0 HG LEU A 28 -11.284 5.182 -0.141 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.201 6.430 0.366 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.898 4.678 0.299 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.425 5.716 -1.067 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -10.953 7.453 -1.094 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -10.185 6.737 -2.530 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -11.905 6.431 -2.195 1.00 0.00 H new ATOM 485 N GLN A 29 -11.324 1.221 -2.716 1.00 0.00 N ATOM 486 CA GLN A 29 -12.273 0.246 -3.359 1.00 0.00 C ATOM 487 C GLN A 29 -12.440 -1.005 -2.461 1.00 0.00 C ATOM 488 O GLN A 29 -13.504 -1.601 -2.435 1.00 0.00 O ATOM 489 CB GLN A 29 -11.726 -0.172 -4.735 1.00 0.00 C ATOM 490 CG GLN A 29 -12.887 -0.539 -5.671 1.00 0.00 C ATOM 491 CD GLN A 29 -13.496 0.734 -6.275 1.00 0.00 C ATOM 492 OE1 GLN A 29 -13.023 1.229 -7.277 1.00 0.00 O ATOM 493 NE2 GLN A 29 -14.533 1.291 -5.706 1.00 0.00 N ATOM 0 H GLN A 29 -10.428 1.320 -3.193 1.00 0.00 H new ATOM 0 HA GLN A 29 -13.245 0.723 -3.484 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -11.143 0.642 -5.167 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.053 -1.023 -4.625 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.531 -1.194 -6.466 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.649 -1.091 -5.120 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -14.935 0.879 -4.864 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -14.940 2.137 -6.104 1.00 0.00 H new ATOM 502 N ASP A 30 -11.400 -1.392 -1.722 1.00 0.00 N ATOM 503 CA ASP A 30 -11.478 -2.592 -0.810 1.00 0.00 C ATOM 504 C ASP A 30 -12.528 -2.370 0.301 1.00 0.00 C ATOM 505 O ASP A 30 -13.175 -3.314 0.726 1.00 0.00 O ATOM 506 CB ASP A 30 -10.103 -2.852 -0.155 1.00 0.00 C ATOM 507 CG ASP A 30 -9.060 -3.312 -1.194 1.00 0.00 C ATOM 508 OD1 ASP A 30 -9.370 -4.179 -2.001 1.00 0.00 O ATOM 509 OD2 ASP A 30 -7.953 -2.804 -1.148 1.00 0.00 O ATOM 0 H ASP A 30 -10.497 -0.918 -1.718 1.00 0.00 H new ATOM 0 HA ASP A 30 -11.770 -3.452 -1.412 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -9.754 -1.943 0.334 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -10.206 -3.612 0.620 1.00 0.00 H new ATOM 514 N VAL A 31 -12.711 -1.137 0.768 1.00 0.00 N ATOM 515 CA VAL A 31 -13.727 -0.860 1.841 1.00 0.00 C ATOM 516 C VAL A 31 -15.119 -0.657 1.172 1.00 0.00 C ATOM 517 O VAL A 31 -15.465 -1.387 0.255 1.00 0.00 O ATOM 518 CB VAL A 31 -13.279 0.367 2.695 1.00 0.00 C ATOM 519 CG1 VAL A 31 -11.941 0.064 3.372 1.00 0.00 C ATOM 520 CG2 VAL A 31 -13.126 1.631 1.825 1.00 0.00 C ATOM 0 H VAL A 31 -12.196 -0.318 0.446 1.00 0.00 H new ATOM 0 HA VAL A 31 -13.807 -1.703 2.527 1.00 0.00 H new ATOM 0 HB VAL A 31 -14.049 0.551 3.445 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -11.632 0.923 3.967 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -12.050 -0.806 4.020 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -11.187 -0.141 2.612 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -12.813 2.467 2.450 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -12.376 1.454 1.054 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -14.081 1.867 1.355 1.00 0.00 H new ATOM 530 N HIS A 32 -15.918 0.306 1.609 1.00 0.00 N ATOM 531 CA HIS A 32 -17.271 0.531 0.990 1.00 0.00 C ATOM 532 C HIS A 32 -17.417 2.012 0.582 1.00 0.00 C ATOM 533 O HIS A 32 -17.973 2.821 1.311 1.00 0.00 O ATOM 534 CB HIS A 32 -18.405 0.098 1.963 1.00 0.00 C ATOM 535 CG HIS A 32 -18.132 0.544 3.385 1.00 0.00 C ATOM 536 ND1 HIS A 32 -18.614 1.740 3.893 1.00 0.00 N ATOM 537 CD2 HIS A 32 -17.425 -0.038 4.409 1.00 0.00 C ATOM 538 CE1 HIS A 32 -18.197 1.837 5.168 1.00 0.00 C ATOM 539 NE2 HIS A 32 -17.468 0.779 5.533 1.00 0.00 N ATOM 0 H HIS A 32 -15.686 0.944 2.370 1.00 0.00 H new ATOM 0 HA HIS A 32 -17.359 -0.085 0.095 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -19.352 0.519 1.626 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -18.511 -0.987 1.937 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -16.913 -0.987 4.350 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -18.424 2.669 5.818 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -17.036 0.607 6.441 1.00 0.00 H new ATOM 547 N ASN A 33 -16.911 2.361 -0.593 1.00 0.00 N ATOM 548 CA ASN A 33 -17.006 3.785 -1.100 1.00 0.00 C ATOM 549 C ASN A 33 -18.482 4.233 -1.162 1.00 0.00 C ATOM 550 O ASN A 33 -18.807 5.341 -0.771 1.00 0.00 O ATOM 551 CB ASN A 33 -16.402 3.889 -2.514 1.00 0.00 C ATOM 552 CG ASN A 33 -14.877 3.724 -2.462 1.00 0.00 C ATOM 553 OD1 ASN A 33 -14.336 2.864 -3.120 1.00 0.00 O ATOM 554 ND2 ASN A 33 -14.155 4.520 -1.717 1.00 0.00 N ATOM 0 H ASN A 33 -16.434 1.717 -1.224 1.00 0.00 H new ATOM 0 HA ASN A 33 -16.454 4.427 -0.414 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -16.835 3.123 -3.158 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -16.654 4.854 -2.953 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -13.141 4.415 -1.692 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -14.606 5.246 -1.161 1.00 0.00 H new ATOM 561 N PHE A 34 -19.363 3.371 -1.647 1.00 0.00 N ATOM 562 CA PHE A 34 -20.822 3.714 -1.742 1.00 0.00 C ATOM 563 C PHE A 34 -21.632 2.808 -0.794 1.00 0.00 C ATOM 564 O PHE A 34 -22.458 3.339 -0.072 1.00 0.00 O ATOM 565 CB PHE A 34 -21.306 3.520 -3.192 1.00 0.00 C ATOM 566 CG PHE A 34 -20.587 4.490 -4.110 1.00 0.00 C ATOM 567 CD1 PHE A 34 -21.077 5.791 -4.277 1.00 0.00 C ATOM 568 CD2 PHE A 34 -19.427 4.088 -4.788 1.00 0.00 C ATOM 569 CE1 PHE A 34 -20.411 6.687 -5.120 1.00 0.00 C ATOM 570 CE2 PHE A 34 -18.762 4.984 -5.630 1.00 0.00 C ATOM 571 CZ PHE A 34 -19.253 6.284 -5.796 1.00 0.00 C ATOM 572 OXT PHE A 34 -21.414 1.600 -0.801 1.00 0.00 O ATOM 0 H PHE A 34 -19.125 2.438 -1.982 1.00 0.00 H new ATOM 0 HA PHE A 34 -20.968 4.755 -1.452 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -21.119 2.495 -3.513 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -22.383 3.681 -3.250 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -21.969 6.103 -3.755 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -19.047 3.085 -4.659 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -20.790 7.690 -5.249 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -17.869 4.673 -6.152 1.00 0.00 H new ATOM 0 HZ PHE A 34 -18.739 6.977 -6.446 1.00 0.00 H new TER 582 PHE A 34