USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=10 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+ -166:sc= 0.836 (180deg=0.736) 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= 0.27 X(o=0.27,f=0) USER MOD Single : A 8 MET CE :methyl -152:sc= -0.108 (180deg=-1.52) USER MOD Single : A 9 HIS : no HE2:sc= -3.87 K(o=-3.9,f=-6.7!) USER MOD Single : A 10 ASN : amide:sc= -0.774 K(o=-0.77,f=-1.6) USER MOD Single : A 13 LYS NZ :NH3+ 147:sc= 0.53 (180deg=-0.541) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 16 ASN : amide:sc= -0.0401 X(o=-0.04,f=-0.084) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl -150:sc= -1.23 (180deg=-1.98!) USER MOD Single : A 26 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0298) USER MOD Single : A 27 LYS NZ :NH3+ 173:sc= -0.376 (180deg=-0.376) USER MOD Single : A 29 GLN : amide:sc=-0.00817 X(o=-0.0082,f=0) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= -0.0513 K(o=-0.051,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -15.326 1.404 10.126 1.00 0.00 N ATOM 2 CA SER A 1 -16.300 1.823 9.060 1.00 0.00 C ATOM 3 C SER A 1 -17.083 0.599 8.534 1.00 0.00 C ATOM 4 O SER A 1 -16.708 -0.540 8.771 1.00 0.00 O ATOM 5 CB SER A 1 -15.559 2.495 7.888 1.00 0.00 C ATOM 6 OG SER A 1 -14.545 3.365 8.386 1.00 0.00 O ATOM 0 H1 SER A 1 -14.982 2.245 10.632 1.00 0.00 H new ATOM 0 H2 SER A 1 -15.799 0.765 10.797 1.00 0.00 H new ATOM 0 H3 SER A 1 -14.522 0.911 9.687 1.00 0.00 H new ATOM 0 HA SER A 1 -16.998 2.535 9.500 1.00 0.00 H new ATOM 0 HB2 SER A 1 -15.114 1.736 7.245 1.00 0.00 H new ATOM 0 HB3 SER A 1 -16.264 3.058 7.276 1.00 0.00 H new ATOM 0 HG SER A 1 -14.078 3.787 7.635 1.00 0.00 H new ATOM 14 N VAL A 2 -18.171 0.838 7.818 1.00 0.00 N ATOM 15 CA VAL A 2 -19.006 -0.290 7.259 1.00 0.00 C ATOM 16 C VAL A 2 -18.444 -0.722 5.883 1.00 0.00 C ATOM 17 O VAL A 2 -17.869 0.080 5.163 1.00 0.00 O ATOM 18 CB VAL A 2 -20.476 0.176 7.106 1.00 0.00 C ATOM 19 CG1 VAL A 2 -21.356 -0.978 6.605 1.00 0.00 C ATOM 20 CG2 VAL A 2 -21.019 0.650 8.462 1.00 0.00 C ATOM 0 H VAL A 2 -18.517 1.772 7.597 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.970 -1.139 7.942 1.00 0.00 H new ATOM 0 HB VAL A 2 -20.500 0.994 6.385 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -22.385 -0.633 6.503 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -20.991 -1.320 5.637 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -21.318 -1.801 7.319 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -22.053 0.976 8.346 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -20.975 -0.170 9.178 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -20.415 1.481 8.825 1.00 0.00 H new ATOM 30 N SER A 3 -18.621 -1.995 5.525 1.00 0.00 N ATOM 31 CA SER A 3 -18.123 -2.539 4.201 1.00 0.00 C ATOM 32 C SER A 3 -16.584 -2.391 4.085 1.00 0.00 C ATOM 33 O SER A 3 -16.053 -2.032 3.040 1.00 0.00 O ATOM 34 CB SER A 3 -18.812 -1.795 3.051 1.00 0.00 C ATOM 35 OG SER A 3 -18.812 -2.615 1.888 1.00 0.00 O ATOM 0 H SER A 3 -19.097 -2.685 6.107 1.00 0.00 H new ATOM 0 HA SER A 3 -18.365 -3.600 4.146 1.00 0.00 H new ATOM 0 HB2 SER A 3 -19.835 -1.540 3.329 1.00 0.00 H new ATOM 0 HB3 SER A 3 -18.294 -0.858 2.848 1.00 0.00 H new ATOM 0 HG SER A 3 -19.254 -2.140 1.153 1.00 0.00 H new ATOM 41 N GLU A 4 -15.871 -2.680 5.153 1.00 0.00 N ATOM 42 CA GLU A 4 -14.370 -2.575 5.140 1.00 0.00 C ATOM 43 C GLU A 4 -13.728 -3.966 4.894 1.00 0.00 C ATOM 44 O GLU A 4 -12.691 -4.290 5.459 1.00 0.00 O ATOM 45 CB GLU A 4 -13.894 -1.993 6.482 1.00 0.00 C ATOM 46 CG GLU A 4 -14.173 -0.484 6.520 1.00 0.00 C ATOM 47 CD GLU A 4 -13.177 0.214 7.456 1.00 0.00 C ATOM 48 OE1 GLU A 4 -13.243 -0.024 8.652 1.00 0.00 O ATOM 49 OE2 GLU A 4 -12.379 0.993 6.964 1.00 0.00 O ATOM 0 H GLU A 4 -16.268 -2.987 6.041 1.00 0.00 H new ATOM 0 HA GLU A 4 -14.062 -1.915 4.329 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -14.407 -2.488 7.306 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.828 -2.179 6.612 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -14.094 -0.067 5.516 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -15.192 -0.303 6.861 1.00 0.00 H new ATOM 56 N ILE A 5 -14.331 -4.790 4.044 1.00 0.00 N ATOM 57 CA ILE A 5 -13.759 -6.154 3.756 1.00 0.00 C ATOM 58 C ILE A 5 -13.809 -6.510 2.244 1.00 0.00 C ATOM 59 O ILE A 5 -13.609 -7.657 1.883 1.00 0.00 O ATOM 60 CB ILE A 5 -14.522 -7.171 4.620 1.00 0.00 C ATOM 61 CG1 ILE A 5 -13.622 -8.379 4.935 1.00 0.00 C ATOM 62 CG2 ILE A 5 -15.818 -7.645 3.936 1.00 0.00 C ATOM 63 CD1 ILE A 5 -12.741 -8.069 6.149 1.00 0.00 C ATOM 0 H ILE A 5 -15.192 -4.572 3.542 1.00 0.00 H new ATOM 0 HA ILE A 5 -12.700 -6.171 4.012 1.00 0.00 H new ATOM 0 HB ILE A 5 -14.800 -6.672 5.548 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -14.235 -9.258 5.134 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -12.998 -8.614 4.072 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -16.327 -8.363 4.579 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -16.470 -6.790 3.759 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -15.575 -8.119 2.985 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.106 -8.928 6.367 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -12.117 -7.202 5.934 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -13.372 -7.856 7.012 1.00 0.00 H new ATOM 75 N GLN A 6 -13.982 -5.520 1.375 1.00 0.00 N ATOM 76 CA GLN A 6 -13.926 -5.744 -0.122 1.00 0.00 C ATOM 77 C GLN A 6 -12.438 -6.123 -0.477 1.00 0.00 C ATOM 78 O GLN A 6 -11.668 -5.275 -0.884 1.00 0.00 O ATOM 79 CB GLN A 6 -14.373 -4.450 -0.854 1.00 0.00 C ATOM 80 CG GLN A 6 -14.147 -4.562 -2.378 1.00 0.00 C ATOM 81 CD GLN A 6 -13.377 -3.330 -2.885 1.00 0.00 C ATOM 82 OE1 GLN A 6 -13.973 -2.326 -3.218 1.00 0.00 O ATOM 83 NE2 GLN A 6 -12.070 -3.360 -2.961 1.00 0.00 N ATOM 0 H GLN A 6 -14.162 -4.553 1.647 1.00 0.00 H new ATOM 0 HA GLN A 6 -14.595 -6.545 -0.437 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -15.428 -4.262 -0.653 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -13.817 -3.598 -0.463 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -13.589 -5.470 -2.606 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -15.105 -4.640 -2.892 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -11.562 -4.200 -2.683 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -11.560 -2.544 -3.298 1.00 0.00 H new ATOM 92 N LEU A 7 -11.993 -7.352 -0.153 1.00 0.00 N ATOM 93 CA LEU A 7 -10.513 -7.717 -0.257 1.00 0.00 C ATOM 94 C LEU A 7 -9.908 -6.977 0.968 1.00 0.00 C ATOM 95 O LEU A 7 -8.984 -6.197 0.839 1.00 0.00 O ATOM 96 CB LEU A 7 -9.904 -7.230 -1.600 1.00 0.00 C ATOM 97 CG LEU A 7 -8.703 -8.107 -1.989 1.00 0.00 C ATOM 98 CD1 LEU A 7 -8.850 -8.562 -3.443 1.00 0.00 C ATOM 99 CD2 LEU A 7 -7.408 -7.300 -1.842 1.00 0.00 C ATOM 0 H LEU A 7 -12.593 -8.108 0.176 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.318 -8.789 -0.248 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.660 -7.267 -2.385 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -9.590 -6.190 -1.509 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.668 -8.978 -1.335 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.998 -9.184 -3.718 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.769 -9.137 -3.553 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -8.888 -7.689 -4.095 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.558 -7.923 -2.118 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.446 -6.428 -2.495 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.298 -6.974 -0.808 1.00 0.00 H new ATOM 111 N MET A 8 -10.597 -7.097 2.144 1.00 0.00 N ATOM 112 CA MET A 8 -10.272 -6.238 3.367 1.00 0.00 C ATOM 113 C MET A 8 -10.452 -4.751 2.919 1.00 0.00 C ATOM 114 O MET A 8 -9.762 -3.840 3.348 1.00 0.00 O ATOM 115 CB MET A 8 -8.872 -6.447 3.843 1.00 0.00 C ATOM 116 CG MET A 8 -8.584 -7.933 4.114 1.00 0.00 C ATOM 117 SD MET A 8 -6.848 -8.292 3.740 1.00 0.00 S ATOM 118 CE MET A 8 -7.022 -8.498 1.948 1.00 0.00 C ATOM 0 H MET A 8 -11.363 -7.756 2.287 1.00 0.00 H new ATOM 0 HA MET A 8 -10.929 -6.507 4.194 1.00 0.00 H new ATOM 0 HB2 MET A 8 -8.173 -6.070 3.096 1.00 0.00 H new ATOM 0 HB3 MET A 8 -8.707 -5.871 4.754 1.00 0.00 H new ATOM 0 HG2 MET A 8 -8.799 -8.172 5.156 1.00 0.00 H new ATOM 0 HG3 MET A 8 -9.235 -8.558 3.503 1.00 0.00 H new ATOM 0 HE1 MET A 8 -6.252 -9.178 1.583 1.00 0.00 H new ATOM 0 HE2 MET A 8 -8.006 -8.910 1.723 1.00 0.00 H new ATOM 0 HE3 MET A 8 -6.913 -7.530 1.458 1.00 0.00 H new ATOM 128 N HIS A 9 -11.340 -4.597 1.946 1.00 0.00 N ATOM 129 CA HIS A 9 -11.659 -3.346 1.208 1.00 0.00 C ATOM 130 C HIS A 9 -10.340 -2.678 0.786 1.00 0.00 C ATOM 131 O HIS A 9 -10.159 -1.473 0.795 1.00 0.00 O ATOM 132 CB HIS A 9 -12.717 -2.579 1.971 1.00 0.00 C ATOM 133 CG HIS A 9 -12.191 -1.405 2.761 1.00 0.00 C ATOM 134 ND1 HIS A 9 -12.388 -0.096 2.355 1.00 0.00 N ATOM 135 CD2 HIS A 9 -11.495 -1.330 3.942 1.00 0.00 C ATOM 136 CE1 HIS A 9 -11.822 0.703 3.276 1.00 0.00 C ATOM 137 NE2 HIS A 9 -11.264 0.001 4.264 1.00 0.00 N ATOM 0 H HIS A 9 -11.902 -5.383 1.618 1.00 0.00 H new ATOM 0 HA HIS A 9 -12.154 -3.479 0.246 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -13.467 -2.220 1.266 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -13.222 -3.263 2.653 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -12.874 0.207 1.511 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -11.176 -2.177 4.531 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -11.819 1.782 3.223 1.00 0.00 H new ATOM 145 N ASN A 10 -9.433 -3.593 0.378 1.00 0.00 N ATOM 146 CA ASN A 10 -8.050 -3.340 -0.108 1.00 0.00 C ATOM 147 C ASN A 10 -7.533 -1.984 0.442 1.00 0.00 C ATOM 148 O ASN A 10 -7.277 -1.008 -0.247 1.00 0.00 O ATOM 149 CB ASN A 10 -8.086 -3.614 -1.640 1.00 0.00 C ATOM 150 CG ASN A 10 -7.553 -2.462 -2.504 1.00 0.00 C ATOM 151 OD1 ASN A 10 -6.373 -2.389 -2.773 1.00 0.00 O ATOM 152 ND2 ASN A 10 -8.380 -1.559 -2.961 1.00 0.00 N ATOM 0 H ASN A 10 -9.656 -4.588 0.377 1.00 0.00 H new ATOM 0 HA ASN A 10 -7.272 -4.002 0.272 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -7.502 -4.510 -1.850 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -9.114 -3.827 -1.934 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -8.032 -0.796 -3.542 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -9.373 -1.617 -2.737 1.00 0.00 H new ATOM 159 N LEU A 11 -7.454 -1.966 1.766 1.00 0.00 N ATOM 160 CA LEU A 11 -7.046 -0.763 2.544 1.00 0.00 C ATOM 161 C LEU A 11 -5.531 -0.792 2.849 1.00 0.00 C ATOM 162 O LEU A 11 -4.927 -1.846 2.980 1.00 0.00 O ATOM 163 CB LEU A 11 -7.868 -0.774 3.857 1.00 0.00 C ATOM 164 CG LEU A 11 -7.675 0.537 4.649 1.00 0.00 C ATOM 165 CD1 LEU A 11 -8.318 1.716 3.904 1.00 0.00 C ATOM 166 CD2 LEU A 11 -8.328 0.399 6.029 1.00 0.00 C ATOM 0 H LEU A 11 -7.667 -2.776 2.348 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.238 0.146 1.974 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.925 -0.910 3.626 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.564 -1.621 4.472 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.607 0.726 4.757 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.172 2.632 4.477 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.854 1.824 2.924 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.385 1.531 3.782 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.193 1.324 6.590 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.393 0.200 5.909 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.863 -0.425 6.571 1.00 0.00 H new ATOM 178 N GLY A 12 -4.933 0.377 2.970 1.00 0.00 N ATOM 179 CA GLY A 12 -3.466 0.491 3.277 1.00 0.00 C ATOM 180 C GLY A 12 -3.159 1.961 3.561 1.00 0.00 C ATOM 181 O GLY A 12 -2.691 2.671 2.693 1.00 0.00 O ATOM 0 H GLY A 12 -5.411 1.272 2.867 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.207 -0.126 4.137 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.871 0.132 2.437 1.00 0.00 H new ATOM 185 N LYS A 13 -3.482 2.427 4.764 1.00 0.00 N ATOM 186 CA LYS A 13 -3.286 3.882 5.139 1.00 0.00 C ATOM 187 C LYS A 13 -4.182 4.743 4.212 1.00 0.00 C ATOM 188 O LYS A 13 -3.774 5.799 3.749 1.00 0.00 O ATOM 189 CB LYS A 13 -1.803 4.318 4.982 1.00 0.00 C ATOM 190 CG LYS A 13 -0.841 3.293 5.608 1.00 0.00 C ATOM 191 CD LYS A 13 0.513 3.342 4.878 1.00 0.00 C ATOM 192 CE LYS A 13 0.504 2.392 3.666 1.00 0.00 C ATOM 193 NZ LYS A 13 0.212 3.152 2.409 1.00 0.00 N ATOM 0 H LYS A 13 -3.877 1.852 5.508 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.559 4.019 6.185 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.569 4.439 3.924 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.657 5.290 5.454 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.702 3.509 6.667 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.266 2.292 5.540 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.719 4.360 4.548 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.313 3.061 5.563 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.469 1.892 3.580 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.246 1.614 3.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.721 2.716 1.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.810 3.130 2.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.522 4.139 2.520 1.00 0.00 H new ATOM 207 N HIS A 14 -5.398 4.263 3.913 1.00 0.00 N ATOM 208 CA HIS A 14 -6.338 4.989 2.980 1.00 0.00 C ATOM 209 C HIS A 14 -5.626 5.147 1.618 1.00 0.00 C ATOM 210 O HIS A 14 -5.425 6.240 1.112 1.00 0.00 O ATOM 211 CB HIS A 14 -6.720 6.353 3.564 1.00 0.00 C ATOM 212 CG HIS A 14 -7.518 6.160 4.830 1.00 0.00 C ATOM 213 ND1 HIS A 14 -6.916 5.962 6.064 1.00 0.00 N ATOM 214 CD2 HIS A 14 -8.870 6.112 5.063 1.00 0.00 C ATOM 215 CE1 HIS A 14 -7.896 5.802 6.973 1.00 0.00 C ATOM 216 NE2 HIS A 14 -9.106 5.884 6.415 1.00 0.00 N ATOM 0 H HIS A 14 -5.770 3.390 4.286 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.260 4.423 2.850 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -5.822 6.934 3.774 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -7.303 6.920 2.838 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -9.635 6.233 4.310 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.724 5.629 8.025 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -10.010 5.798 6.880 1.00 0.00 H new ATOM 224 N LEU A 15 -5.204 4.030 1.064 1.00 0.00 N ATOM 225 CA LEU A 15 -4.453 4.021 -0.238 1.00 0.00 C ATOM 226 C LEU A 15 -5.346 4.494 -1.400 1.00 0.00 C ATOM 227 O LEU A 15 -6.283 3.822 -1.805 1.00 0.00 O ATOM 228 CB LEU A 15 -3.909 2.611 -0.531 1.00 0.00 C ATOM 229 CG LEU A 15 -2.387 2.609 -0.355 1.00 0.00 C ATOM 230 CD1 LEU A 15 -1.874 1.183 -0.146 1.00 0.00 C ATOM 231 CD2 LEU A 15 -1.723 3.195 -1.593 1.00 0.00 C ATOM 0 H LEU A 15 -5.352 3.105 1.469 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.617 4.715 -0.147 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.365 1.885 0.142 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.170 2.312 -1.546 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.142 3.212 0.519 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.791 1.200 -0.023 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.334 0.758 0.746 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.131 0.573 -1.012 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.641 3.191 -1.462 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.985 2.595 -2.465 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.067 4.219 -1.740 1.00 0.00 H new ATOM 243 N ASN A 16 -5.030 5.658 -1.924 1.00 0.00 N ATOM 244 CA ASN A 16 -5.797 6.265 -3.074 1.00 0.00 C ATOM 245 C ASN A 16 -5.004 6.042 -4.393 1.00 0.00 C ATOM 246 O ASN A 16 -4.125 5.195 -4.453 1.00 0.00 O ATOM 247 CB ASN A 16 -6.011 7.793 -2.844 1.00 0.00 C ATOM 248 CG ASN A 16 -5.977 8.164 -1.350 1.00 0.00 C ATOM 249 OD1 ASN A 16 -4.984 8.665 -0.867 1.00 0.00 O ATOM 250 ND2 ASN A 16 -7.019 7.940 -0.597 1.00 0.00 N ATOM 0 H ASN A 16 -4.252 6.231 -1.596 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.773 5.784 -3.142 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.238 8.351 -3.373 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.969 8.093 -3.270 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.995 8.186 0.393 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.857 7.519 -0.998 1.00 0.00 H new ATOM 257 N SER A 17 -5.312 6.793 -5.450 1.00 0.00 N ATOM 258 CA SER A 17 -4.586 6.633 -6.766 1.00 0.00 C ATOM 259 C SER A 17 -3.127 7.085 -6.644 1.00 0.00 C ATOM 260 O SER A 17 -2.211 6.343 -6.962 1.00 0.00 O ATOM 261 CB SER A 17 -5.291 7.455 -7.856 1.00 0.00 C ATOM 262 OG SER A 17 -6.565 6.884 -8.128 1.00 0.00 O ATOM 0 H SER A 17 -6.038 7.510 -5.451 1.00 0.00 H new ATOM 0 HA SER A 17 -4.601 5.578 -7.038 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.406 8.489 -7.530 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.686 7.472 -8.763 1.00 0.00 H new ATOM 0 HG SER A 17 -7.017 7.408 -8.822 1.00 0.00 H new ATOM 268 N MET A 18 -2.925 8.289 -6.173 1.00 0.00 N ATOM 269 CA MET A 18 -1.529 8.845 -5.996 1.00 0.00 C ATOM 270 C MET A 18 -0.793 8.171 -4.819 1.00 0.00 C ATOM 271 O MET A 18 0.427 8.186 -4.760 1.00 0.00 O ATOM 272 CB MET A 18 -1.587 10.366 -5.784 1.00 0.00 C ATOM 273 CG MET A 18 -1.882 11.065 -7.119 1.00 0.00 C ATOM 274 SD MET A 18 -0.411 11.011 -8.181 1.00 0.00 S ATOM 275 CE MET A 18 -0.969 9.704 -9.305 1.00 0.00 C ATOM 0 H MET A 18 -3.672 8.927 -5.897 1.00 0.00 H new ATOM 0 HA MET A 18 -0.968 8.630 -6.905 1.00 0.00 H new ATOM 0 HB2 MET A 18 -2.360 10.612 -5.055 1.00 0.00 H new ATOM 0 HB3 MET A 18 -0.641 10.722 -5.377 1.00 0.00 H new ATOM 0 HG2 MET A 18 -2.720 10.577 -7.618 1.00 0.00 H new ATOM 0 HG3 MET A 18 -2.175 12.100 -6.941 1.00 0.00 H new ATOM 0 HE1 MET A 18 -0.107 9.148 -9.673 1.00 0.00 H new ATOM 0 HE2 MET A 18 -1.637 9.027 -8.773 1.00 0.00 H new ATOM 0 HE3 MET A 18 -1.499 10.150 -10.146 1.00 0.00 H new ATOM 285 N GLU A 19 -1.521 7.554 -3.922 1.00 0.00 N ATOM 286 CA GLU A 19 -0.897 6.829 -2.769 1.00 0.00 C ATOM 287 C GLU A 19 -0.454 5.431 -3.236 1.00 0.00 C ATOM 288 O GLU A 19 0.556 4.947 -2.789 1.00 0.00 O ATOM 289 CB GLU A 19 -1.914 6.711 -1.623 1.00 0.00 C ATOM 290 CG GLU A 19 -1.264 7.083 -0.279 1.00 0.00 C ATOM 291 CD GLU A 19 -0.910 5.816 0.511 1.00 0.00 C ATOM 292 OE1 GLU A 19 0.159 5.274 0.277 1.00 0.00 O ATOM 293 OE2 GLU A 19 -1.713 5.409 1.339 1.00 0.00 O ATOM 0 H GLU A 19 -2.540 7.521 -3.940 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.028 7.380 -2.409 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.764 7.366 -1.815 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.300 5.693 -1.576 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.365 7.674 -0.454 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.945 7.704 0.303 1.00 0.00 H new ATOM 300 N ARG A 20 -1.208 4.788 -4.132 1.00 0.00 N ATOM 301 CA ARG A 20 -0.843 3.406 -4.639 1.00 0.00 C ATOM 302 C ARG A 20 0.389 3.450 -5.554 1.00 0.00 C ATOM 303 O ARG A 20 1.229 2.571 -5.517 1.00 0.00 O ATOM 304 CB ARG A 20 -2.063 2.803 -5.374 1.00 0.00 C ATOM 305 CG ARG A 20 -2.027 1.264 -5.369 1.00 0.00 C ATOM 306 CD ARG A 20 -2.304 0.711 -3.953 1.00 0.00 C ATOM 307 NE ARG A 20 -3.708 0.184 -3.876 1.00 0.00 N ATOM 308 CZ ARG A 20 -4.256 -0.100 -2.716 1.00 0.00 C ATOM 309 NH1 ARG A 20 -3.696 -0.981 -1.920 1.00 0.00 N ATOM 310 NH2 ARG A 20 -5.374 0.489 -2.362 1.00 0.00 N ATOM 0 H ARG A 20 -2.065 5.170 -4.532 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.582 2.773 -3.791 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.981 3.147 -4.898 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.083 3.163 -6.403 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.769 0.877 -6.067 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.053 0.918 -5.715 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.595 -0.083 -3.718 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.160 1.497 -3.212 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.242 0.045 -4.734 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.833 -1.447 -2.201 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.123 -1.200 -1.020 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.814 1.165 -2.987 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -5.803 0.271 -1.462 1.00 0.00 H new ATOM 324 N VAL A 21 0.510 4.478 -6.332 1.00 0.00 N ATOM 325 CA VAL A 21 1.709 4.644 -7.238 1.00 0.00 C ATOM 326 C VAL A 21 2.966 4.894 -6.375 1.00 0.00 C ATOM 327 O VAL A 21 4.018 4.325 -6.621 1.00 0.00 O ATOM 328 CB VAL A 21 1.443 5.796 -8.240 1.00 0.00 C ATOM 329 CG1 VAL A 21 1.064 7.074 -7.486 1.00 0.00 C ATOM 330 CG2 VAL A 21 2.679 6.059 -9.113 1.00 0.00 C ATOM 0 H VAL A 21 -0.174 5.233 -6.392 1.00 0.00 H new ATOM 0 HA VAL A 21 1.881 3.739 -7.820 1.00 0.00 H new ATOM 0 HB VAL A 21 0.617 5.499 -8.886 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.879 7.877 -8.200 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.163 6.896 -6.899 1.00 0.00 H new ATOM 0 HG13 VAL A 21 1.879 7.360 -6.822 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.467 6.872 -9.808 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.521 6.335 -8.478 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.927 5.158 -9.673 1.00 0.00 H new ATOM 340 N GLU A 22 2.824 5.684 -5.335 1.00 0.00 N ATOM 341 CA GLU A 22 3.956 5.943 -4.375 1.00 0.00 C ATOM 342 C GLU A 22 4.143 4.676 -3.516 1.00 0.00 C ATOM 343 O GLU A 22 5.257 4.283 -3.225 1.00 0.00 O ATOM 344 CB GLU A 22 3.627 7.155 -3.488 1.00 0.00 C ATOM 345 CG GLU A 22 4.881 7.610 -2.717 1.00 0.00 C ATOM 346 CD GLU A 22 5.940 8.158 -3.685 1.00 0.00 C ATOM 347 OE1 GLU A 22 5.829 9.311 -4.067 1.00 0.00 O ATOM 348 OE2 GLU A 22 6.846 7.414 -4.026 1.00 0.00 O ATOM 0 H GLU A 22 1.957 6.170 -5.104 1.00 0.00 H new ATOM 0 HA GLU A 22 4.875 6.167 -4.916 1.00 0.00 H new ATOM 0 HB2 GLU A 22 3.253 7.974 -4.103 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.834 6.896 -2.786 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.610 8.378 -1.992 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.293 6.772 -2.155 1.00 0.00 H new ATOM 355 N TRP A 23 3.039 4.017 -3.172 1.00 0.00 N ATOM 356 CA TRP A 23 3.059 2.725 -2.401 1.00 0.00 C ATOM 357 C TRP A 23 4.001 1.766 -3.142 1.00 0.00 C ATOM 358 O TRP A 23 4.917 1.215 -2.572 1.00 0.00 O ATOM 359 CB TRP A 23 1.587 2.176 -2.368 1.00 0.00 C ATOM 360 CG TRP A 23 1.453 0.719 -2.792 1.00 0.00 C ATOM 361 CD1 TRP A 23 0.740 0.237 -3.823 1.00 0.00 C ATOM 362 CD2 TRP A 23 2.068 -0.413 -2.189 1.00 0.00 C ATOM 363 NE1 TRP A 23 0.867 -1.144 -3.850 1.00 0.00 N ATOM 364 CE2 TRP A 23 1.687 -1.587 -2.842 1.00 0.00 C ATOM 365 CE3 TRP A 23 2.903 -0.480 -1.135 1.00 0.00 C ATOM 366 CZ2 TRP A 23 2.146 -2.834 -2.416 1.00 0.00 C ATOM 367 CZ3 TRP A 23 3.397 -1.709 -0.672 1.00 0.00 C ATOM 368 CH2 TRP A 23 3.009 -2.897 -1.315 1.00 0.00 C ATOM 0 H TRP A 23 2.100 4.340 -3.406 1.00 0.00 H new ATOM 0 HA TRP A 23 3.413 2.846 -1.377 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.193 2.286 -1.358 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.967 2.791 -3.021 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.162 0.828 -4.518 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.410 -1.751 -4.530 1.00 0.00 H new ATOM 0 HE3 TRP A 23 3.199 0.431 -0.636 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.841 -3.735 -2.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.070 -1.742 0.172 1.00 0.00 H new ATOM 0 HH2 TRP A 23 3.373 -3.851 -0.963 1.00 0.00 H new ATOM 379 N LEU A 24 3.732 1.584 -4.416 1.00 0.00 N ATOM 380 CA LEU A 24 4.534 0.680 -5.284 1.00 0.00 C ATOM 381 C LEU A 24 6.029 1.099 -5.258 1.00 0.00 C ATOM 382 O LEU A 24 6.901 0.247 -5.214 1.00 0.00 O ATOM 383 CB LEU A 24 3.910 0.691 -6.722 1.00 0.00 C ATOM 384 CG LEU A 24 4.893 1.157 -7.822 1.00 0.00 C ATOM 385 CD1 LEU A 24 5.783 -0.012 -8.271 1.00 0.00 C ATOM 386 CD2 LEU A 24 4.094 1.670 -9.024 1.00 0.00 C ATOM 0 H LEU A 24 2.961 2.045 -4.899 1.00 0.00 H new ATOM 0 HA LEU A 24 4.504 -0.346 -4.916 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.557 -0.312 -6.963 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.038 1.345 -6.725 1.00 0.00 H new ATOM 0 HG LEU A 24 5.524 1.951 -7.422 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.470 0.330 -9.045 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.352 -0.384 -7.419 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.159 -0.813 -8.668 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.781 2.000 -9.803 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.464 0.869 -9.411 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.468 2.507 -8.714 1.00 0.00 H new ATOM 398 N ARG A 25 6.319 2.398 -5.247 1.00 0.00 N ATOM 399 CA ARG A 25 7.749 2.876 -5.172 1.00 0.00 C ATOM 400 C ARG A 25 8.359 2.380 -3.841 1.00 0.00 C ATOM 401 O ARG A 25 9.492 1.932 -3.805 1.00 0.00 O ATOM 402 CB ARG A 25 7.802 4.413 -5.238 1.00 0.00 C ATOM 403 CG ARG A 25 7.361 4.889 -6.630 1.00 0.00 C ATOM 404 CD ARG A 25 8.086 6.190 -6.990 1.00 0.00 C ATOM 405 NE ARG A 25 7.175 7.064 -7.790 1.00 0.00 N ATOM 406 CZ ARG A 25 6.427 7.957 -7.194 1.00 0.00 C ATOM 407 NH1 ARG A 25 6.899 9.158 -6.968 1.00 0.00 N ATOM 408 NH2 ARG A 25 5.209 7.646 -6.829 1.00 0.00 N ATOM 0 H ARG A 25 5.623 3.142 -5.287 1.00 0.00 H new ATOM 0 HA ARG A 25 8.317 2.480 -6.014 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.153 4.842 -4.474 1.00 0.00 H new ATOM 0 HB3 ARG A 25 8.814 4.761 -5.028 1.00 0.00 H new ATOM 0 HG2 ARG A 25 7.581 4.122 -7.373 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.283 5.047 -6.645 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.399 6.707 -6.083 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.989 5.970 -7.560 1.00 0.00 H new ATOM 0 HE ARG A 25 7.136 6.964 -8.804 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.848 9.396 -7.257 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.317 9.855 -6.504 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.846 6.710 -7.009 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.623 8.340 -6.364 1.00 0.00 H new ATOM 422 N LYS A 26 7.579 2.408 -2.763 1.00 0.00 N ATOM 423 CA LYS A 26 8.054 1.887 -1.435 1.00 0.00 C ATOM 424 C LYS A 26 8.109 0.341 -1.493 1.00 0.00 C ATOM 425 O LYS A 26 9.026 -0.259 -0.958 1.00 0.00 O ATOM 426 CB LYS A 26 7.086 2.331 -0.322 1.00 0.00 C ATOM 427 CG LYS A 26 7.535 3.682 0.259 1.00 0.00 C ATOM 428 CD LYS A 26 6.757 4.828 -0.407 1.00 0.00 C ATOM 429 CE LYS A 26 7.622 5.495 -1.490 1.00 0.00 C ATOM 430 NZ LYS A 26 7.876 6.924 -1.133 1.00 0.00 N ATOM 0 H LYS A 26 6.627 2.775 -2.757 1.00 0.00 H new ATOM 0 HA LYS A 26 9.046 2.284 -1.219 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.075 2.415 -0.721 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.056 1.579 0.466 1.00 0.00 H new ATOM 0 HG2 LYS A 26 7.369 3.697 1.336 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.605 3.818 0.100 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.838 4.445 -0.850 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.467 5.565 0.342 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.568 4.963 -1.590 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.120 5.437 -2.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.343 7.403 -1.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.973 7.396 -0.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.489 6.969 -0.294 1.00 0.00 H new ATOM 444 N LYS A 27 7.144 -0.300 -2.166 1.00 0.00 N ATOM 445 CA LYS A 27 7.141 -1.802 -2.295 1.00 0.00 C ATOM 446 C LYS A 27 8.340 -2.290 -3.150 1.00 0.00 C ATOM 447 O LYS A 27 8.750 -3.432 -3.046 1.00 0.00 O ATOM 448 CB LYS A 27 5.766 -2.296 -2.831 1.00 0.00 C ATOM 449 CG LYS A 27 5.744 -2.564 -4.351 1.00 0.00 C ATOM 450 CD LYS A 27 4.634 -3.577 -4.678 1.00 0.00 C ATOM 451 CE LYS A 27 3.503 -2.894 -5.461 1.00 0.00 C ATOM 452 NZ LYS A 27 3.868 -2.807 -6.907 1.00 0.00 N ATOM 0 H LYS A 27 6.363 0.166 -2.627 1.00 0.00 H new ATOM 0 HA LYS A 27 7.273 -2.246 -1.308 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.491 -3.211 -2.307 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.006 -1.552 -2.593 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.573 -1.634 -4.892 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.710 -2.949 -4.677 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.044 -4.400 -5.262 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.240 -4.005 -3.756 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.576 -3.456 -5.344 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.323 -1.896 -5.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.054 -2.454 -7.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.671 -2.157 -7.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.133 -3.750 -7.255 1.00 0.00 H new ATOM 466 N LEU A 28 8.922 -1.410 -3.946 1.00 0.00 N ATOM 467 CA LEU A 28 10.129 -1.759 -4.774 1.00 0.00 C ATOM 468 C LEU A 28 11.331 -1.951 -3.823 1.00 0.00 C ATOM 469 O LEU A 28 12.089 -2.897 -3.961 1.00 0.00 O ATOM 470 CB LEU A 28 10.425 -0.621 -5.770 1.00 0.00 C ATOM 471 CG LEU A 28 10.019 -1.046 -7.188 1.00 0.00 C ATOM 472 CD1 LEU A 28 9.547 0.180 -7.975 1.00 0.00 C ATOM 473 CD2 LEU A 28 11.223 -1.674 -7.900 1.00 0.00 C ATOM 0 H LEU A 28 8.603 -0.448 -4.056 1.00 0.00 H new ATOM 0 HA LEU A 28 9.947 -2.675 -5.336 1.00 0.00 H new ATOM 0 HB2 LEU A 28 9.880 0.278 -5.481 1.00 0.00 H new ATOM 0 HB3 LEU A 28 11.486 -0.372 -5.746 1.00 0.00 H new ATOM 0 HG LEU A 28 9.210 -1.774 -7.129 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.259 -0.123 -8.982 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.690 0.628 -7.472 1.00 0.00 H new ATOM 0 HD13 LEU A 28 10.356 0.909 -8.033 1.00 0.00 H new ATOM 0 HD21 LEU A 28 10.934 -1.975 -8.907 1.00 0.00 H new ATOM 0 HD22 LEU A 28 12.032 -0.946 -7.958 1.00 0.00 H new ATOM 0 HD23 LEU A 28 11.560 -2.548 -7.342 1.00 0.00 H new ATOM 485 N GLN A 29 11.459 -1.085 -2.818 1.00 0.00 N ATOM 486 CA GLN A 29 12.549 -1.215 -1.791 1.00 0.00 C ATOM 487 C GLN A 29 11.926 -1.907 -0.550 1.00 0.00 C ATOM 488 O GLN A 29 12.033 -1.446 0.577 1.00 0.00 O ATOM 489 CB GLN A 29 13.088 0.189 -1.439 1.00 0.00 C ATOM 490 CG GLN A 29 14.584 0.110 -1.094 1.00 0.00 C ATOM 491 CD GLN A 29 14.788 0.341 0.409 1.00 0.00 C ATOM 492 OE1 GLN A 29 14.965 1.462 0.843 1.00 0.00 O ATOM 493 NE2 GLN A 29 14.776 -0.677 1.229 1.00 0.00 N ATOM 0 H GLN A 29 10.840 -0.287 -2.674 1.00 0.00 H new ATOM 0 HA GLN A 29 13.386 -1.806 -2.162 1.00 0.00 H new ATOM 0 HB2 GLN A 29 12.936 0.866 -2.279 1.00 0.00 H new ATOM 0 HB3 GLN A 29 12.533 0.599 -0.595 1.00 0.00 H new ATOM 0 HG2 GLN A 29 14.980 -0.865 -1.378 1.00 0.00 H new ATOM 0 HG3 GLN A 29 15.137 0.857 -1.664 1.00 0.00 H new ATOM 0 HE21 GLN A 29 14.628 -1.620 0.869 1.00 0.00 H new ATOM 0 HE22 GLN A 29 14.915 -0.528 2.229 1.00 0.00 H new ATOM 502 N ASP A 30 11.243 -3.009 -0.792 1.00 0.00 N ATOM 503 CA ASP A 30 10.546 -3.785 0.295 1.00 0.00 C ATOM 504 C ASP A 30 10.370 -5.253 -0.140 1.00 0.00 C ATOM 505 O ASP A 30 10.595 -6.162 0.629 1.00 0.00 O ATOM 506 CB ASP A 30 9.188 -3.100 0.577 1.00 0.00 C ATOM 507 CG ASP A 30 8.150 -4.076 1.156 1.00 0.00 C ATOM 508 OD1 ASP A 30 8.174 -4.293 2.354 1.00 0.00 O ATOM 509 OD2 ASP A 30 7.346 -4.581 0.387 1.00 0.00 O ATOM 0 H ASP A 30 11.137 -3.413 -1.723 1.00 0.00 H new ATOM 0 HA ASP A 30 11.136 -3.791 1.211 1.00 0.00 H new ATOM 0 HB2 ASP A 30 9.337 -2.276 1.275 1.00 0.00 H new ATOM 0 HB3 ASP A 30 8.802 -2.669 -0.347 1.00 0.00 H new ATOM 514 N VAL A 31 9.971 -5.462 -1.367 1.00 0.00 N ATOM 515 CA VAL A 31 9.765 -6.847 -1.932 1.00 0.00 C ATOM 516 C VAL A 31 11.024 -7.747 -1.777 1.00 0.00 C ATOM 517 O VAL A 31 10.917 -8.962 -1.755 1.00 0.00 O ATOM 518 CB VAL A 31 9.350 -6.715 -3.416 1.00 0.00 C ATOM 519 CG1 VAL A 31 10.551 -6.334 -4.299 1.00 0.00 C ATOM 520 CG2 VAL A 31 8.744 -8.034 -3.910 1.00 0.00 C ATOM 0 H VAL A 31 9.771 -4.712 -2.028 1.00 0.00 H new ATOM 0 HA VAL A 31 8.975 -7.341 -1.366 1.00 0.00 H new ATOM 0 HB VAL A 31 8.607 -5.921 -3.488 1.00 0.00 H new ATOM 0 HG11 VAL A 31 10.227 -6.249 -5.336 1.00 0.00 H new ATOM 0 HG12 VAL A 31 10.959 -5.379 -3.966 1.00 0.00 H new ATOM 0 HG13 VAL A 31 11.319 -7.104 -4.221 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.454 -7.932 -4.956 1.00 0.00 H new ATOM 0 HG22 VAL A 31 9.481 -8.832 -3.813 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.865 -8.277 -3.312 1.00 0.00 H new ATOM 530 N HIS A 32 12.189 -7.152 -1.658 1.00 0.00 N ATOM 531 CA HIS A 32 13.464 -7.935 -1.485 1.00 0.00 C ATOM 532 C HIS A 32 14.106 -7.646 -0.093 1.00 0.00 C ATOM 533 O HIS A 32 15.309 -7.792 0.077 1.00 0.00 O ATOM 534 CB HIS A 32 14.437 -7.542 -2.616 1.00 0.00 C ATOM 535 CG HIS A 32 15.274 -8.731 -3.018 1.00 0.00 C ATOM 536 ND1 HIS A 32 16.550 -8.943 -2.517 1.00 0.00 N ATOM 537 CD2 HIS A 32 15.032 -9.775 -3.877 1.00 0.00 C ATOM 538 CE1 HIS A 32 17.022 -10.074 -3.075 1.00 0.00 C ATOM 539 NE2 HIS A 32 16.137 -10.620 -3.912 1.00 0.00 N ATOM 0 H HIS A 32 12.315 -6.140 -1.673 1.00 0.00 H new ATOM 0 HA HIS A 32 13.246 -9.002 -1.534 1.00 0.00 H new ATOM 0 HB2 HIS A 32 13.877 -7.174 -3.476 1.00 0.00 H new ATOM 0 HB3 HIS A 32 15.083 -6.729 -2.284 1.00 0.00 H new ATOM 0 HD2 HIS A 32 14.122 -9.918 -4.440 1.00 0.00 H new ATOM 0 HE1 HIS A 32 17.998 -10.489 -2.870 1.00 0.00 H new ATOM 0 HE2 HIS A 32 16.247 -11.473 -4.460 1.00 0.00 H new ATOM 547 N ASN A 33 13.316 -7.248 0.907 1.00 0.00 N ATOM 548 CA ASN A 33 13.880 -6.956 2.282 1.00 0.00 C ATOM 549 C ASN A 33 12.754 -6.901 3.347 1.00 0.00 C ATOM 550 O ASN A 33 12.863 -7.538 4.380 1.00 0.00 O ATOM 551 CB ASN A 33 14.683 -5.627 2.278 1.00 0.00 C ATOM 552 CG ASN A 33 13.891 -4.478 1.624 1.00 0.00 C ATOM 553 OD1 ASN A 33 13.725 -4.444 0.421 1.00 0.00 O ATOM 554 ND2 ASN A 33 13.407 -3.523 2.370 1.00 0.00 N ATOM 0 H ASN A 33 12.308 -7.115 0.824 1.00 0.00 H new ATOM 0 HA ASN A 33 14.557 -7.770 2.543 1.00 0.00 H new ATOM 0 HB2 ASN A 33 14.939 -5.355 3.302 1.00 0.00 H new ATOM 0 HB3 ASN A 33 15.621 -5.772 1.743 1.00 0.00 H new ATOM 0 HD21 ASN A 33 12.892 -2.753 1.943 1.00 0.00 H new ATOM 0 HD22 ASN A 33 13.543 -3.546 3.381 1.00 0.00 H new ATOM 561 N PHE A 34 11.681 -6.154 3.092 1.00 0.00 N ATOM 562 CA PHE A 34 10.517 -6.034 4.052 1.00 0.00 C ATOM 563 C PHE A 34 10.988 -5.433 5.394 1.00 0.00 C ATOM 564 O PHE A 34 10.826 -6.027 6.452 1.00 0.00 O ATOM 565 CB PHE A 34 9.843 -7.411 4.270 1.00 0.00 C ATOM 566 CG PHE A 34 9.366 -7.980 2.949 1.00 0.00 C ATOM 567 CD1 PHE A 34 8.147 -7.562 2.401 1.00 0.00 C ATOM 568 CD2 PHE A 34 10.147 -8.927 2.274 1.00 0.00 C ATOM 569 CE1 PHE A 34 7.711 -8.089 1.181 1.00 0.00 C ATOM 570 CE2 PHE A 34 9.710 -9.453 1.056 1.00 0.00 C ATOM 571 CZ PHE A 34 8.492 -9.035 0.509 1.00 0.00 C ATOM 0 H PHE A 34 11.567 -5.612 2.236 1.00 0.00 H new ATOM 0 HA PHE A 34 9.777 -5.363 3.617 1.00 0.00 H new ATOM 0 HB2 PHE A 34 10.549 -8.099 4.736 1.00 0.00 H new ATOM 0 HB3 PHE A 34 9.001 -7.307 4.954 1.00 0.00 H new ATOM 0 HD1 PHE A 34 7.543 -6.833 2.921 1.00 0.00 H new ATOM 0 HD2 PHE A 34 11.087 -9.251 2.695 1.00 0.00 H new ATOM 0 HE1 PHE A 34 6.771 -7.766 0.758 1.00 0.00 H new ATOM 0 HE2 PHE A 34 10.313 -10.183 0.536 1.00 0.00 H new ATOM 0 HZ PHE A 34 8.155 -9.443 -0.432 1.00 0.00 H new ATOM 581 N VAL A 35 11.575 -4.249 5.344 1.00 0.00 N ATOM 582 CA VAL A 35 12.075 -3.575 6.592 1.00 0.00 C ATOM 583 C VAL A 35 11.786 -2.064 6.511 1.00 0.00 C ATOM 584 O VAL A 35 12.054 -1.428 5.501 1.00 0.00 O ATOM 585 CB VAL A 35 13.599 -3.808 6.739 1.00 0.00 C ATOM 586 CG1 VAL A 35 14.133 -3.072 7.978 1.00 0.00 C ATOM 587 CG2 VAL A 35 13.888 -5.308 6.894 1.00 0.00 C ATOM 0 H VAL A 35 11.728 -3.721 4.485 1.00 0.00 H new ATOM 0 HA VAL A 35 11.565 -3.996 7.458 1.00 0.00 H new ATOM 0 HB VAL A 35 14.092 -3.426 5.845 1.00 0.00 H new ATOM 0 HG11 VAL A 35 15.205 -3.244 8.069 1.00 0.00 H new ATOM 0 HG12 VAL A 35 13.945 -2.003 7.876 1.00 0.00 H new ATOM 0 HG13 VAL A 35 13.628 -3.446 8.869 1.00 0.00 H new ATOM 0 HG21 VAL A 35 14.962 -5.463 6.997 1.00 0.00 H new ATOM 0 HG22 VAL A 35 13.380 -5.687 7.781 1.00 0.00 H new ATOM 0 HG23 VAL A 35 13.527 -5.841 6.014 1.00 0.00 H new ATOM 597 N ALA A 36 11.262 -1.490 7.581 1.00 0.00 N ATOM 598 CA ALA A 36 10.966 -0.018 7.608 1.00 0.00 C ATOM 599 C ALA A 36 12.172 0.722 8.235 1.00 0.00 C ATOM 600 O ALA A 36 12.081 1.298 9.312 1.00 0.00 O ATOM 601 CB ALA A 36 9.684 0.230 8.422 1.00 0.00 C ATOM 0 H ALA A 36 11.027 -1.987 8.440 1.00 0.00 H new ATOM 0 HA ALA A 36 10.808 0.358 6.597 1.00 0.00 H new ATOM 0 HB1 ALA A 36 9.467 1.298 8.443 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.851 -0.300 7.960 1.00 0.00 H new ATOM 0 HB3 ALA A 36 9.824 -0.132 9.441 1.00 0.00 H new ATOM 607 N LEU A 37 13.311 0.688 7.559 1.00 0.00 N ATOM 608 CA LEU A 37 14.550 1.360 8.081 1.00 0.00 C ATOM 609 C LEU A 37 15.505 1.696 6.914 1.00 0.00 C ATOM 610 O LEU A 37 15.785 0.813 6.109 1.00 0.00 O ATOM 611 CB LEU A 37 15.252 0.421 9.082 1.00 0.00 C ATOM 612 CG LEU A 37 16.105 1.241 10.064 1.00 0.00 C ATOM 613 CD1 LEU A 37 16.009 0.627 11.464 1.00 0.00 C ATOM 614 CD2 LEU A 37 17.569 1.236 9.608 1.00 0.00 C ATOM 615 OXT LEU A 37 15.941 2.833 6.848 1.00 0.00 O ATOM 0 H LEU A 37 13.430 0.218 6.661 1.00 0.00 H new ATOM 0 HA LEU A 37 14.274 2.288 8.582 1.00 0.00 H new ATOM 0 HB2 LEU A 37 14.510 -0.160 9.630 1.00 0.00 H new ATOM 0 HB3 LEU A 37 15.882 -0.290 8.546 1.00 0.00 H new ATOM 0 HG LEU A 37 15.736 2.266 10.088 1.00 0.00 H new ATOM 0 HD11 LEU A 37 16.614 1.209 12.159 1.00 0.00 H new ATOM 0 HD12 LEU A 37 14.970 0.634 11.794 1.00 0.00 H new ATOM 0 HD13 LEU A 37 16.374 -0.400 11.437 1.00 0.00 H new ATOM 0 HD21 LEU A 37 18.170 1.818 10.307 1.00 0.00 H new ATOM 0 HD22 LEU A 37 17.938 0.211 9.579 1.00 0.00 H new ATOM 0 HD23 LEU A 37 17.642 1.676 8.613 1.00 0.00 H new TER 627 LEU A 37