USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 457 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 23 ASN : amide:sc= -0.415 K(o=-5.9,f=-14!) USER MOD Set 1.2: A 26 GLN :FLIP amide:sc= -0.698 F(o=-11!,f=-5.9) USER MOD Set 1.3: A 55 GLN :FLIP amide:sc= -4.84! C(o=-6!,f=-5.9!) USER MOD Set 2.1: A 21 ASN :FLIP amide:sc= -3.69! C(o=-7.1!,f=-5.8!) USER MOD Set 2.2: A 52 ASN : amide:sc= -2.08 K(o=-5.8,f=-11!) USER MOD Set 3.1: A 32 GLN : amide:sc= 0.952 K(o=-4,f=-14!) USER MOD Set 3.2: A 35 LYS NZ :NH3+ -172:sc= -4.93! (180deg=-6.38!) USER MOD Set 4.1: A 1 VAL N :NH3+ 139:sc= 0.549 (180deg=-1.35) USER MOD Set 4.2: A 6 ASN : amide:sc= 0.531 K(o=1.9,f=-7.9!) USER MOD Set 4.3: A 9 GLN : amide:sc= 0.812 K(o=1.9,f=-8.4!) USER MOD Single : A 3 ASN : amide:sc= -0.494 X(o=-0.49,f=-0.41) USER MOD Single : A 4 LYS NZ :NH3+ -175:sc= -0.29! (180deg=-0.438!) USER MOD Single : A 7 LYS NZ :NH3+ 173:sc= 0.98 (180deg=0.811) USER MOD Single : A 10 GLN : amide:sc= -1 K(o=-1,f=-1.6) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.0653 F(o=-0.96,f=-0.065) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HE2:sc= 0.716 K(o=0.72,f=-3.2!) USER MOD Single : A 28 ASN : amide:sc= 0.524 K(o=0.52,f=-0.65) USER MOD Single : A 33 SER OG : rot 180:sc= -0.0344 USER MOD Single : A 39 SER OG : rot -16:sc= 1.25 USER MOD Single : A 40 GLN : amide:sc= -0.188 X(o=-0.19,f=-0.19) USER MOD Single : A 41 SER OG : rot -8:sc= -2.82! USER MOD Single : A 43 ASN : amide:sc= -0.122 X(o=-0.12,f=-0.028) USER MOD Single : A 49 LYS NZ :NH3+ -119:sc= 0.322 (180deg=-0.621) USER MOD Single : A 50 LYS NZ :NH3+ -101:sc= 0.122 (180deg=-0.831!) USER MOD Single : A 58 LYS NZ :NH3+ -144:sc= -0.871! (180deg=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 4.653 -14.459 -2.917 1.00 0.00 N ATOM 2 CA VAL A 1 4.004 -15.359 -1.959 1.00 0.00 C ATOM 3 C VAL A 1 4.619 -15.108 -0.586 1.00 0.00 C ATOM 4 O VAL A 1 3.997 -14.782 0.420 1.00 0.00 O ATOM 5 CB VAL A 1 4.137 -16.843 -2.410 1.00 0.00 C ATOM 6 CG1 VAL A 1 3.640 -17.839 -1.343 1.00 0.00 C ATOM 7 CG2 VAL A 1 3.357 -17.106 -3.713 1.00 0.00 C ATOM 0 H1 VAL A 1 4.833 -14.969 -3.805 1.00 0.00 H new ATOM 0 H2 VAL A 1 4.033 -13.646 -3.104 1.00 0.00 H new ATOM 0 H3 VAL A 1 5.554 -14.123 -2.522 1.00 0.00 H new ATOM 0 HA VAL A 1 2.934 -15.158 -1.910 1.00 0.00 H new ATOM 0 HB VAL A 1 5.203 -17.003 -2.569 1.00 0.00 H new ATOM 0 HG11 VAL A 1 3.757 -18.857 -1.713 1.00 0.00 H new ATOM 0 HG12 VAL A 1 4.223 -17.715 -0.430 1.00 0.00 H new ATOM 0 HG13 VAL A 1 2.588 -17.649 -1.130 1.00 0.00 H new ATOM 0 HG21 VAL A 1 3.471 -18.151 -4.000 1.00 0.00 H new ATOM 0 HG22 VAL A 1 2.301 -16.886 -3.556 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.747 -16.467 -4.506 1.00 0.00 H new ATOM 19 N ASP A 2 5.922 -15.319 -0.672 1.00 0.00 N ATOM 20 CA ASP A 2 6.931 -15.155 0.345 1.00 0.00 C ATOM 21 C ASP A 2 7.334 -13.673 0.314 1.00 0.00 C ATOM 22 O ASP A 2 6.485 -12.786 0.154 1.00 0.00 O ATOM 23 CB ASP A 2 8.070 -16.116 -0.093 1.00 0.00 C ATOM 24 CG ASP A 2 8.637 -15.713 -1.458 1.00 0.00 C ATOM 25 OD1 ASP A 2 7.949 -15.807 -2.475 1.00 0.00 O ATOM 26 OD2 ASP A 2 9.770 -15.256 -1.533 1.00 0.00 O ATOM 0 H ASP A 2 6.334 -15.642 -1.547 1.00 0.00 H new ATOM 0 HA ASP A 2 6.631 -15.390 1.366 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.865 -16.106 0.652 1.00 0.00 H new ATOM 0 HB3 ASP A 2 7.691 -17.137 -0.140 1.00 0.00 H new ATOM 31 N ASN A 3 8.633 -13.372 0.424 1.00 0.00 N ATOM 32 CA ASN A 3 9.070 -11.984 0.339 1.00 0.00 C ATOM 33 C ASN A 3 8.936 -11.460 -1.092 1.00 0.00 C ATOM 34 O ASN A 3 9.018 -10.261 -1.361 1.00 0.00 O ATOM 35 CB ASN A 3 10.500 -11.792 0.901 1.00 0.00 C ATOM 36 CG ASN A 3 10.466 -11.741 2.419 1.00 0.00 C ATOM 37 OD1 ASN A 3 10.991 -12.604 3.104 1.00 0.00 O ATOM 38 ND2 ASN A 3 9.826 -10.725 2.977 1.00 0.00 N ATOM 0 H ASN A 3 9.378 -14.054 0.568 1.00 0.00 H new ATOM 0 HA ASN A 3 8.412 -11.387 0.970 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.141 -12.610 0.572 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.932 -10.871 0.509 1.00 0.00 H new ATOM 0 HD21 ASN A 3 9.767 -10.656 3.993 1.00 0.00 H new ATOM 0 HD22 ASN A 3 9.392 -10.012 2.391 1.00 0.00 H new ATOM 45 N LYS A 4 8.742 -12.378 -2.042 1.00 0.00 N ATOM 46 CA LYS A 4 8.539 -12.019 -3.436 1.00 0.00 C ATOM 47 C LYS A 4 7.072 -11.734 -3.752 1.00 0.00 C ATOM 48 O LYS A 4 6.134 -12.371 -3.267 1.00 0.00 O ATOM 49 CB LYS A 4 9.045 -13.123 -4.353 1.00 0.00 C ATOM 50 CG LYS A 4 10.552 -13.303 -4.207 1.00 0.00 C ATOM 51 CD LYS A 4 11.066 -14.239 -5.306 1.00 0.00 C ATOM 52 CE LYS A 4 10.413 -15.638 -5.302 1.00 0.00 C ATOM 53 NZ LYS A 4 10.406 -16.190 -3.956 1.00 0.00 N ATOM 0 H LYS A 4 8.722 -13.382 -1.863 1.00 0.00 H new ATOM 0 HA LYS A 4 9.107 -11.105 -3.610 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.538 -14.059 -4.116 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.802 -12.882 -5.388 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.052 -12.337 -4.275 1.00 0.00 H new ATOM 0 HG3 LYS A 4 10.786 -13.715 -3.225 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.893 -13.772 -6.276 1.00 0.00 H new ATOM 0 HD3 LYS A 4 12.144 -14.353 -5.195 1.00 0.00 H new ATOM 0 HE2 LYS A 4 9.393 -15.571 -5.680 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.958 -16.303 -5.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.042 -17.164 -3.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.374 -16.192 -3.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.797 -15.609 -3.346 1.00 0.00 H new ATOM 67 N PHE A 5 6.913 -10.762 -4.642 1.00 0.00 N ATOM 68 CA PHE A 5 5.606 -10.266 -5.075 1.00 0.00 C ATOM 69 C PHE A 5 4.897 -11.111 -6.136 1.00 0.00 C ATOM 70 O PHE A 5 5.283 -11.141 -7.313 1.00 0.00 O ATOM 71 CB PHE A 5 5.770 -8.827 -5.580 1.00 0.00 C ATOM 72 CG PHE A 5 6.158 -7.728 -4.593 1.00 0.00 C ATOM 73 CD1 PHE A 5 7.488 -7.414 -4.240 1.00 0.00 C ATOM 74 CD2 PHE A 5 5.108 -6.987 -4.012 1.00 0.00 C ATOM 75 CE1 PHE A 5 7.752 -6.374 -3.321 1.00 0.00 C ATOM 76 CE2 PHE A 5 5.369 -5.955 -3.098 1.00 0.00 C ATOM 77 CZ PHE A 5 6.695 -5.642 -2.747 1.00 0.00 C ATOM 0 H PHE A 5 7.697 -10.288 -5.091 1.00 0.00 H new ATOM 0 HA PHE A 5 4.959 -10.323 -4.199 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.523 -8.840 -6.368 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.828 -8.533 -6.044 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.306 -7.970 -4.674 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.086 -7.218 -4.275 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.772 -6.139 -3.057 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.551 -5.400 -2.663 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.900 -4.848 -2.044 1.00 0.00 H new ATOM 87 N ASN A 6 3.835 -11.807 -5.712 1.00 0.00 N ATOM 88 CA ASN A 6 3.040 -12.622 -6.641 1.00 0.00 C ATOM 89 C ASN A 6 1.529 -12.529 -6.402 1.00 0.00 C ATOM 90 O ASN A 6 0.748 -12.241 -7.304 1.00 0.00 O ATOM 91 CB ASN A 6 3.411 -14.131 -6.532 1.00 0.00 C ATOM 92 CG ASN A 6 4.903 -14.398 -6.477 1.00 0.00 C ATOM 93 OD1 ASN A 6 5.381 -15.037 -5.547 1.00 0.00 O ATOM 94 ND2 ASN A 6 5.695 -13.955 -7.432 1.00 0.00 N ATOM 0 H ASN A 6 3.509 -11.824 -4.746 1.00 0.00 H new ATOM 0 HA ASN A 6 3.277 -12.217 -7.625 1.00 0.00 H new ATOM 0 HB2 ASN A 6 2.945 -14.545 -5.638 1.00 0.00 H new ATOM 0 HB3 ASN A 6 2.989 -14.661 -7.386 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.696 -14.145 -7.393 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.307 -13.422 -8.210 1.00 0.00 H new ATOM 101 N LYS A 7 1.126 -12.796 -5.159 1.00 0.00 N ATOM 102 CA LYS A 7 -0.272 -12.813 -4.745 1.00 0.00 C ATOM 103 C LYS A 7 -0.950 -11.434 -4.660 1.00 0.00 C ATOM 104 O LYS A 7 -0.679 -10.567 -5.497 1.00 0.00 O ATOM 105 CB LYS A 7 -0.326 -13.670 -3.445 1.00 0.00 C ATOM 106 CG LYS A 7 0.705 -13.281 -2.364 1.00 0.00 C ATOM 107 CD LYS A 7 0.578 -14.165 -1.116 1.00 0.00 C ATOM 108 CE LYS A 7 1.468 -13.628 0.011 1.00 0.00 C ATOM 109 NZ LYS A 7 0.815 -12.512 0.654 1.00 0.00 N ATOM 0 H LYS A 7 1.775 -13.010 -4.401 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.890 -13.270 -5.518 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.326 -13.592 -3.017 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.174 -14.716 -3.711 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.712 -13.370 -2.772 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.565 -12.236 -2.086 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.461 -14.193 -0.786 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.863 -15.189 -1.357 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.665 -14.415 0.739 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.432 -13.316 -0.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.362 -12.225 1.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.755 -11.715 -0.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.143 -12.792 0.946 1.00 0.00 H new ATOM 123 N GLU A 8 -1.822 -11.146 -3.682 1.00 0.00 N ATOM 124 CA GLU A 8 -2.536 -9.862 -3.581 1.00 0.00 C ATOM 125 C GLU A 8 -1.580 -8.669 -3.583 1.00 0.00 C ATOM 126 O GLU A 8 -1.883 -7.542 -3.969 1.00 0.00 O ATOM 127 CB GLU A 8 -3.407 -9.928 -2.319 1.00 0.00 C ATOM 128 CG GLU A 8 -2.636 -9.831 -0.980 1.00 0.00 C ATOM 129 CD GLU A 8 -1.408 -10.725 -0.860 1.00 0.00 C ATOM 130 OE1 GLU A 8 -1.509 -11.934 -0.981 1.00 0.00 O ATOM 131 OE2 GLU A 8 -0.314 -10.220 -0.630 1.00 0.00 O ATOM 0 H GLU A 8 -2.054 -11.800 -2.934 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.167 -9.706 -4.456 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.138 -9.120 -2.358 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.966 -10.864 -2.331 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.325 -8.796 -0.835 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.321 -10.075 -0.168 1.00 0.00 H new ATOM 138 N GLN A 9 -0.398 -9.060 -3.113 1.00 0.00 N ATOM 139 CA GLN A 9 0.858 -8.392 -2.951 1.00 0.00 C ATOM 140 C GLN A 9 1.097 -7.471 -4.150 1.00 0.00 C ATOM 141 O GLN A 9 1.398 -6.281 -4.026 1.00 0.00 O ATOM 142 CB GLN A 9 1.743 -9.606 -2.848 1.00 0.00 C ATOM 143 CG GLN A 9 2.902 -9.504 -1.931 1.00 0.00 C ATOM 144 CD GLN A 9 3.735 -10.774 -1.842 1.00 0.00 C ATOM 145 OE1 GLN A 9 3.579 -11.779 -2.552 1.00 0.00 O ATOM 146 NE2 GLN A 9 4.637 -10.679 -0.888 1.00 0.00 N ATOM 0 H GLN A 9 -0.306 -10.022 -2.786 1.00 0.00 H new ATOM 0 HA GLN A 9 0.993 -7.711 -2.111 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.130 -10.449 -2.530 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.116 -9.841 -3.845 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.541 -8.685 -2.260 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.542 -9.247 -0.935 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.712 -9.822 -0.341 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.261 -11.463 -0.696 1.00 0.00 H new ATOM 155 N GLN A 10 0.923 -8.012 -5.362 1.00 0.00 N ATOM 156 CA GLN A 10 1.126 -7.230 -6.567 1.00 0.00 C ATOM 157 C GLN A 10 -0.005 -6.230 -6.797 1.00 0.00 C ATOM 158 O GLN A 10 0.265 -5.065 -7.071 1.00 0.00 O ATOM 159 CB GLN A 10 1.339 -8.153 -7.793 1.00 0.00 C ATOM 160 CG GLN A 10 2.732 -8.845 -7.832 1.00 0.00 C ATOM 161 CD GLN A 10 3.864 -7.943 -8.291 1.00 0.00 C ATOM 162 OE1 GLN A 10 3.771 -6.731 -8.449 1.00 0.00 O ATOM 163 NE2 GLN A 10 5.005 -8.554 -8.531 1.00 0.00 N ATOM 0 H GLN A 10 0.645 -8.980 -5.524 1.00 0.00 H new ATOM 0 HA GLN A 10 2.034 -6.643 -6.431 1.00 0.00 H new ATOM 0 HB2 GLN A 10 0.564 -8.920 -7.796 1.00 0.00 H new ATOM 0 HB3 GLN A 10 1.211 -7.566 -8.703 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.965 -9.223 -6.837 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.678 -9.708 -8.496 1.00 0.00 H new ATOM 0 HE21 GLN A 10 5.081 -9.563 -8.399 1.00 0.00 H new ATOM 0 HE22 GLN A 10 5.813 -8.019 -8.849 1.00 0.00 H new ATOM 172 N ASN A 11 -1.280 -6.613 -6.685 1.00 0.00 N ATOM 173 CA ASN A 11 -2.392 -5.671 -6.852 1.00 0.00 C ATOM 174 C ASN A 11 -2.178 -4.457 -5.950 1.00 0.00 C ATOM 175 O ASN A 11 -2.283 -3.293 -6.345 1.00 0.00 O ATOM 176 CB ASN A 11 -3.707 -6.396 -6.509 1.00 0.00 C ATOM 177 CG ASN A 11 -3.883 -7.568 -7.452 1.00 0.00 C ATOM 178 OD1 ASN A 11 -3.473 -8.769 -7.087 1.00 0.00 O flip ATOM 179 ND2 ASN A 11 -4.389 -7.430 -8.555 1.00 0.00 N flip ATOM 0 H ASN A 11 -1.569 -7.569 -6.479 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.441 -5.318 -7.882 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.687 -6.743 -5.476 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.550 -5.710 -6.599 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.712 -6.511 -8.856 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.488 -8.234 -9.175 1.00 0.00 H new ATOM 186 N ALA A 12 -1.848 -4.779 -4.700 1.00 0.00 N ATOM 187 CA ALA A 12 -1.543 -3.775 -3.698 1.00 0.00 C ATOM 188 C ALA A 12 -0.366 -2.910 -4.129 1.00 0.00 C ATOM 189 O ALA A 12 -0.389 -1.691 -3.991 1.00 0.00 O ATOM 190 CB ALA A 12 -1.259 -4.507 -2.396 1.00 0.00 C ATOM 0 H ALA A 12 -1.786 -5.739 -4.361 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.385 -3.095 -3.566 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.025 -3.783 -1.615 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.136 -5.084 -2.104 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.412 -5.179 -2.534 1.00 0.00 H new ATOM 196 N PHE A 13 0.684 -3.534 -4.658 1.00 0.00 N ATOM 197 CA PHE A 13 1.838 -2.797 -5.152 1.00 0.00 C ATOM 198 C PHE A 13 1.450 -1.771 -6.217 1.00 0.00 C ATOM 199 O PHE A 13 1.753 -0.578 -6.141 1.00 0.00 O ATOM 200 CB PHE A 13 2.856 -3.817 -5.673 1.00 0.00 C ATOM 201 CG PHE A 13 4.184 -3.155 -5.998 1.00 0.00 C ATOM 202 CD1 PHE A 13 5.044 -2.781 -4.944 1.00 0.00 C ATOM 203 CD2 PHE A 13 4.568 -2.908 -7.331 1.00 0.00 C ATOM 204 CE1 PHE A 13 6.276 -2.166 -5.223 1.00 0.00 C ATOM 205 CE2 PHE A 13 5.801 -2.293 -7.606 1.00 0.00 C ATOM 206 CZ PHE A 13 6.657 -1.920 -6.554 1.00 0.00 C ATOM 0 H PHE A 13 0.757 -4.547 -4.754 1.00 0.00 H new ATOM 0 HA PHE A 13 2.281 -2.216 -4.343 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.009 -4.596 -4.926 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.462 -4.304 -6.565 1.00 0.00 H new ATOM 0 HD1 PHE A 13 4.755 -2.968 -3.920 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.914 -3.192 -8.142 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.932 -1.882 -4.413 1.00 0.00 H new ATOM 0 HE2 PHE A 13 6.093 -2.106 -8.629 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.604 -1.446 -6.768 1.00 0.00 H new ATOM 216 N TYR A 14 0.754 -2.250 -7.238 1.00 0.00 N ATOM 217 CA TYR A 14 0.270 -1.386 -8.307 1.00 0.00 C ATOM 218 C TYR A 14 -0.572 -0.242 -7.769 1.00 0.00 C ATOM 219 O TYR A 14 -0.373 0.917 -8.136 1.00 0.00 O ATOM 220 CB TYR A 14 -0.538 -2.236 -9.326 1.00 0.00 C ATOM 221 CG TYR A 14 0.406 -3.195 -10.081 1.00 0.00 C ATOM 222 CD1 TYR A 14 1.468 -2.670 -10.852 1.00 0.00 C ATOM 223 CD2 TYR A 14 0.251 -4.604 -10.025 1.00 0.00 C ATOM 224 CE1 TYR A 14 2.350 -3.522 -11.544 1.00 0.00 C ATOM 225 CE2 TYR A 14 1.126 -5.467 -10.713 1.00 0.00 C ATOM 226 CZ TYR A 14 2.180 -4.918 -11.473 1.00 0.00 C ATOM 227 OH TYR A 14 3.035 -5.738 -12.140 1.00 0.00 O ATOM 0 H TYR A 14 0.511 -3.234 -7.349 1.00 0.00 H new ATOM 0 HA TYR A 14 1.129 -0.938 -8.807 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.309 -2.806 -8.806 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.048 -1.582 -10.034 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.605 -1.600 -10.911 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.555 -5.024 -9.442 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.156 -3.105 -12.129 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.991 -6.537 -10.659 1.00 0.00 H new ATOM 0 HH TYR A 14 2.780 -6.672 -11.986 1.00 0.00 H new ATOM 237 N GLU A 15 -1.529 -0.522 -6.887 1.00 0.00 N ATOM 238 CA GLU A 15 -2.317 0.558 -6.317 1.00 0.00 C ATOM 239 C GLU A 15 -1.441 1.517 -5.489 1.00 0.00 C ATOM 240 O GLU A 15 -1.623 2.737 -5.490 1.00 0.00 O ATOM 241 CB GLU A 15 -3.467 -0.033 -5.517 1.00 0.00 C ATOM 242 CG GLU A 15 -4.539 1.063 -5.336 1.00 0.00 C ATOM 243 CD GLU A 15 -5.728 0.559 -4.544 1.00 0.00 C ATOM 244 OE1 GLU A 15 -6.383 -0.384 -4.984 1.00 0.00 O ATOM 245 OE2 GLU A 15 -5.998 1.122 -3.489 1.00 0.00 O ATOM 0 H GLU A 15 -1.770 -1.458 -6.562 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.740 1.165 -7.118 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.888 -0.895 -6.035 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.115 -0.385 -4.547 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.100 1.921 -4.827 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.874 1.410 -6.314 1.00 0.00 H new ATOM 252 N ILE A 16 -0.445 0.976 -4.782 1.00 0.00 N ATOM 253 CA ILE A 16 0.527 1.721 -3.972 1.00 0.00 C ATOM 254 C ILE A 16 1.226 2.735 -4.865 1.00 0.00 C ATOM 255 O ILE A 16 1.448 3.891 -4.511 1.00 0.00 O ATOM 256 CB ILE A 16 1.495 0.681 -3.321 1.00 0.00 C ATOM 257 CG1 ILE A 16 1.038 0.394 -1.876 1.00 0.00 C ATOM 258 CG2 ILE A 16 2.983 1.063 -3.347 1.00 0.00 C ATOM 259 CD1 ILE A 16 1.399 1.493 -0.858 1.00 0.00 C ATOM 0 H ILE A 16 -0.286 -0.031 -4.756 1.00 0.00 H new ATOM 0 HA ILE A 16 0.061 2.287 -3.165 1.00 0.00 H new ATOM 0 HB ILE A 16 1.430 -0.214 -3.940 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.043 0.254 -1.872 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.482 -0.546 -1.549 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.569 0.276 -2.872 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.309 1.185 -4.380 1.00 0.00 H new ATOM 0 HG23 ILE A 16 3.128 1.999 -2.808 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.039 1.206 0.130 1.00 0.00 H new ATOM 0 HD12 ILE A 16 2.481 1.619 -0.827 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.932 2.432 -1.156 1.00 0.00 H new ATOM 271 N LEU A 17 1.618 2.289 -6.052 1.00 0.00 N ATOM 272 CA LEU A 17 2.229 3.177 -7.022 1.00 0.00 C ATOM 273 C LEU A 17 1.212 4.235 -7.462 1.00 0.00 C ATOM 274 O LEU A 17 1.465 5.439 -7.470 1.00 0.00 O ATOM 275 CB LEU A 17 2.681 2.370 -8.253 1.00 0.00 C ATOM 276 CG LEU A 17 3.924 1.515 -8.013 1.00 0.00 C ATOM 277 CD1 LEU A 17 4.139 0.639 -9.248 1.00 0.00 C ATOM 278 CD2 LEU A 17 5.174 2.379 -7.777 1.00 0.00 C ATOM 0 H LEU A 17 1.523 1.322 -6.361 1.00 0.00 H new ATOM 0 HA LEU A 17 3.092 3.663 -6.567 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.863 1.723 -8.571 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.880 3.059 -9.074 1.00 0.00 H new ATOM 0 HG LEU A 17 3.770 0.910 -7.119 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.022 0.017 -9.103 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.267 0.002 -9.399 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.281 1.273 -10.123 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.036 1.733 -7.610 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.353 3.006 -8.651 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.020 3.011 -6.903 1.00 0.00 H new ATOM 290 N HIS A 18 0.014 3.757 -7.789 1.00 0.00 N ATOM 291 CA HIS A 18 -1.094 4.567 -8.286 1.00 0.00 C ATOM 292 C HIS A 18 -1.582 5.700 -7.379 1.00 0.00 C ATOM 293 O HIS A 18 -2.002 6.731 -7.901 1.00 0.00 O ATOM 294 CB HIS A 18 -2.236 3.554 -8.583 1.00 0.00 C ATOM 295 CG HIS A 18 -3.342 4.116 -9.465 1.00 0.00 C ATOM 296 ND1 HIS A 18 -3.663 5.384 -9.643 1.00 0.00 N ATOM 297 CD2 HIS A 18 -4.259 3.360 -10.153 1.00 0.00 C ATOM 298 CE1 HIS A 18 -4.729 5.418 -10.401 1.00 0.00 C ATOM 299 NE2 HIS A 18 -5.091 4.198 -10.713 1.00 0.00 N ATOM 0 H HIS A 18 -0.219 2.767 -7.713 1.00 0.00 H new ATOM 0 HA HIS A 18 -0.747 5.117 -9.161 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.812 2.673 -9.065 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -2.670 3.223 -7.639 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -3.170 6.190 -9.260 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.287 2.282 -10.219 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.235 6.317 -10.721 1.00 0.00 H new ATOM 307 N LEU A 19 -1.526 5.587 -6.050 1.00 0.00 N ATOM 308 CA LEU A 19 -2.027 6.620 -5.138 1.00 0.00 C ATOM 309 C LEU A 19 -1.484 8.050 -5.373 1.00 0.00 C ATOM 310 O LEU A 19 -0.456 8.479 -4.828 1.00 0.00 O ATOM 311 CB LEU A 19 -1.696 6.145 -3.707 1.00 0.00 C ATOM 312 CG LEU A 19 -2.443 4.939 -3.175 1.00 0.00 C ATOM 313 CD1 LEU A 19 -1.915 4.607 -1.777 1.00 0.00 C ATOM 314 CD2 LEU A 19 -3.965 5.109 -3.128 1.00 0.00 C ATOM 0 H LEU A 19 -1.131 4.776 -5.574 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.097 6.724 -5.319 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.629 5.924 -3.665 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.876 6.978 -3.027 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.259 4.124 -3.875 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.446 3.740 -1.384 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.849 4.385 -1.834 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.073 5.459 -1.116 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.421 4.200 -2.735 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.217 5.950 -2.482 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.341 5.298 -4.133 1.00 0.00 H new ATOM 326 N PRO A 20 -2.237 8.887 -6.108 1.00 0.00 N ATOM 327 CA PRO A 20 -1.837 10.248 -6.460 1.00 0.00 C ATOM 328 C PRO A 20 -2.064 11.260 -5.340 1.00 0.00 C ATOM 329 O PRO A 20 -1.833 12.458 -5.496 1.00 0.00 O ATOM 330 CB PRO A 20 -2.670 10.503 -7.707 1.00 0.00 C ATOM 331 CG PRO A 20 -4.014 9.935 -7.269 1.00 0.00 C ATOM 332 CD PRO A 20 -3.636 8.660 -6.501 1.00 0.00 C ATOM 0 HA PRO A 20 -0.766 10.359 -6.631 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -2.730 11.563 -7.955 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -2.271 9.992 -8.583 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.559 10.637 -6.637 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -4.653 9.713 -8.124 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -4.277 8.512 -5.632 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.737 7.772 -7.126 1.00 0.00 H new ATOM 340 N ASN A 21 -2.529 10.764 -4.189 1.00 0.00 N ATOM 341 CA ASN A 21 -2.837 11.608 -3.047 1.00 0.00 C ATOM 342 C ASN A 21 -2.259 11.081 -1.727 1.00 0.00 C ATOM 343 O ASN A 21 -2.728 11.329 -0.618 1.00 0.00 O ATOM 344 CB ASN A 21 -4.378 11.731 -3.082 1.00 0.00 C ATOM 345 CG ASN A 21 -4.927 12.683 -2.051 1.00 0.00 C ATOM 346 OD1 ASN A 21 -5.420 12.161 -0.947 1.00 0.00 O flip ATOM 347 ND2 ASN A 21 -4.940 13.893 -2.235 1.00 0.00 N flip ATOM 0 H ASN A 21 -2.699 9.771 -4.030 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.364 12.588 -3.107 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.686 12.064 -4.073 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.817 10.746 -2.926 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.554 14.282 -3.095 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.336 14.512 -1.528 1.00 0.00 H new ATOM 354 N LEU A 22 -1.173 10.334 -1.888 1.00 0.00 N ATOM 355 CA LEU A 22 -0.399 9.753 -0.806 1.00 0.00 C ATOM 356 C LEU A 22 1.032 10.279 -0.920 1.00 0.00 C ATOM 357 O LEU A 22 1.517 10.537 -2.026 1.00 0.00 O ATOM 358 CB LEU A 22 -0.475 8.202 -0.900 1.00 0.00 C ATOM 359 CG LEU A 22 0.349 7.534 0.214 1.00 0.00 C ATOM 360 CD1 LEU A 22 -0.384 6.480 1.058 1.00 0.00 C ATOM 361 CD2 LEU A 22 1.587 6.867 -0.362 1.00 0.00 C ATOM 0 H LEU A 22 -0.797 10.110 -2.809 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.792 10.034 0.171 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.514 7.882 -0.828 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.107 7.876 -1.873 1.00 0.00 H new ATOM 0 HG LEU A 22 0.587 8.364 0.879 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.296 6.079 1.810 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.240 6.940 1.551 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.728 5.672 0.412 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.156 6.400 0.442 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.288 6.107 -1.084 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.206 7.615 -0.858 1.00 0.00 H new ATOM 373 N ASN A 23 1.756 10.490 0.176 1.00 0.00 N ATOM 374 CA ASN A 23 3.134 10.977 0.092 1.00 0.00 C ATOM 375 C ASN A 23 4.170 9.957 -0.429 1.00 0.00 C ATOM 376 O ASN A 23 3.887 9.032 -1.201 1.00 0.00 O ATOM 377 CB ASN A 23 3.489 11.555 1.496 1.00 0.00 C ATOM 378 CG ASN A 23 3.812 10.498 2.543 1.00 0.00 C ATOM 379 OD1 ASN A 23 3.418 9.338 2.477 1.00 0.00 O ATOM 380 ND2 ASN A 23 4.593 10.871 3.535 1.00 0.00 N ATOM 0 H ASN A 23 1.417 10.334 1.125 1.00 0.00 H new ATOM 0 HA ASN A 23 3.187 11.748 -0.677 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.344 12.224 1.396 1.00 0.00 H new ATOM 0 HB3 ASN A 23 2.653 12.158 1.850 1.00 0.00 H new ATOM 0 HD21 ASN A 23 4.870 10.196 4.248 1.00 0.00 H new ATOM 0 HD22 ASN A 23 4.921 11.835 3.591 1.00 0.00 H new ATOM 387 N GLU A 24 5.434 10.155 -0.062 1.00 0.00 N ATOM 388 CA GLU A 24 6.546 9.296 -0.391 1.00 0.00 C ATOM 389 C GLU A 24 6.823 8.189 0.637 1.00 0.00 C ATOM 390 O GLU A 24 6.650 6.992 0.386 1.00 0.00 O ATOM 391 CB GLU A 24 7.771 10.198 -0.682 1.00 0.00 C ATOM 392 CG GLU A 24 8.374 11.027 0.494 1.00 0.00 C ATOM 393 CD GLU A 24 7.350 11.752 1.351 1.00 0.00 C ATOM 394 OE1 GLU A 24 6.644 12.620 0.852 1.00 0.00 O ATOM 395 OE2 GLU A 24 7.218 11.392 2.512 1.00 0.00 O ATOM 0 H GLU A 24 5.713 10.960 0.499 1.00 0.00 H new ATOM 0 HA GLU A 24 6.294 8.722 -1.283 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.563 9.565 -1.083 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.490 10.896 -1.471 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.954 10.359 1.131 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.069 11.760 0.085 1.00 0.00 H new ATOM 402 N GLU A 25 7.244 8.581 1.835 1.00 0.00 N ATOM 403 CA GLU A 25 7.595 7.654 2.908 1.00 0.00 C ATOM 404 C GLU A 25 6.453 6.747 3.360 1.00 0.00 C ATOM 405 O GLU A 25 6.715 5.581 3.663 1.00 0.00 O ATOM 406 CB GLU A 25 8.233 8.420 4.083 1.00 0.00 C ATOM 407 CG GLU A 25 9.679 8.902 3.750 1.00 0.00 C ATOM 408 CD GLU A 25 10.637 7.749 3.477 1.00 0.00 C ATOM 409 OE1 GLU A 25 11.228 7.233 4.418 1.00 0.00 O ATOM 410 OE2 GLU A 25 10.784 7.360 2.319 1.00 0.00 O ATOM 0 H GLU A 25 7.353 9.562 2.092 1.00 0.00 H new ATOM 0 HA GLU A 25 8.331 6.965 2.493 1.00 0.00 H new ATOM 0 HB2 GLU A 25 7.613 9.280 4.334 1.00 0.00 H new ATOM 0 HB3 GLU A 25 8.259 7.778 4.963 1.00 0.00 H new ATOM 0 HG2 GLU A 25 9.647 9.556 2.879 1.00 0.00 H new ATOM 0 HG3 GLU A 25 10.060 9.496 4.581 1.00 0.00 H new ATOM 417 N GLN A 26 5.171 7.153 3.440 1.00 0.00 N ATOM 418 CA GLN A 26 4.139 6.194 3.831 1.00 0.00 C ATOM 419 C GLN A 26 4.055 5.115 2.746 1.00 0.00 C ATOM 420 O GLN A 26 3.893 3.926 3.019 1.00 0.00 O ATOM 421 CB GLN A 26 2.762 6.859 4.096 1.00 0.00 C ATOM 422 CG GLN A 26 2.828 7.859 5.285 1.00 0.00 C ATOM 423 CD GLN A 26 1.461 8.120 5.902 1.00 0.00 C ATOM 424 OE1 GLN A 26 0.511 8.740 5.222 1.00 0.00 O flip ATOM 425 NE2 GLN A 26 1.210 7.751 7.044 1.00 0.00 N flip ATOM 0 H GLN A 26 4.841 8.099 3.247 1.00 0.00 H new ATOM 0 HA GLN A 26 4.419 5.744 4.783 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.431 7.381 3.198 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.020 6.089 4.308 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.499 7.467 6.049 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.254 8.801 4.940 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.923 7.270 7.593 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.288 7.925 7.445 1.00 0.00 H new ATOM 434 N ARG A 27 4.202 5.533 1.483 1.00 0.00 N ATOM 435 CA ARG A 27 4.198 4.617 0.347 1.00 0.00 C ATOM 436 C ARG A 27 5.293 3.577 0.517 1.00 0.00 C ATOM 437 O ARG A 27 5.064 2.383 0.376 1.00 0.00 O ATOM 438 CB ARG A 27 4.441 5.399 -0.937 1.00 0.00 C ATOM 439 CG ARG A 27 3.829 4.716 -2.176 1.00 0.00 C ATOM 440 CD ARG A 27 4.040 5.561 -3.436 1.00 0.00 C ATOM 441 NE ARG A 27 3.503 6.887 -3.147 1.00 0.00 N ATOM 442 CZ ARG A 27 2.446 7.386 -3.720 1.00 0.00 C ATOM 443 NH1 ARG A 27 1.580 6.671 -4.349 1.00 0.00 N ATOM 444 NH2 ARG A 27 2.174 8.635 -3.588 1.00 0.00 N ATOM 0 H ARG A 27 4.326 6.512 1.225 1.00 0.00 H new ATOM 0 HA ARG A 27 3.231 4.117 0.295 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.020 6.399 -0.834 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.514 5.519 -1.087 1.00 0.00 H new ATOM 0 HG2 ARG A 27 4.282 3.734 -2.314 1.00 0.00 H new ATOM 0 HG3 ARG A 27 2.763 4.556 -2.017 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.098 5.619 -3.690 1.00 0.00 H new ATOM 0 HD3 ARG A 27 3.531 5.115 -4.291 1.00 0.00 H new ATOM 0 HE ARG A 27 3.986 7.458 -2.453 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.705 5.661 -4.416 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.769 7.115 -4.780 1.00 0.00 H new ATOM 0 HH21 ARG A 27 2.786 9.235 -3.035 1.00 0.00 H new ATOM 0 HH22 ARG A 27 1.346 9.027 -4.037 1.00 0.00 H new ATOM 458 N ASN A 28 6.493 4.083 0.814 1.00 0.00 N ATOM 459 CA ASN A 28 7.690 3.288 1.079 1.00 0.00 C ATOM 460 C ASN A 28 7.468 2.256 2.197 1.00 0.00 C ATOM 461 O ASN A 28 7.720 1.058 2.050 1.00 0.00 O ATOM 462 CB ASN A 28 8.791 4.316 1.440 1.00 0.00 C ATOM 463 CG ASN A 28 10.138 3.691 1.762 1.00 0.00 C ATOM 464 OD1 ASN A 28 10.412 2.523 1.507 1.00 0.00 O ATOM 465 ND2 ASN A 28 11.027 4.465 2.362 1.00 0.00 N ATOM 0 H ASN A 28 6.661 5.087 0.878 1.00 0.00 H new ATOM 0 HA ASN A 28 7.971 2.691 0.212 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.913 5.009 0.608 1.00 0.00 H new ATOM 0 HB3 ASN A 28 8.460 4.902 2.297 1.00 0.00 H new ATOM 0 HD21 ASN A 28 11.942 4.091 2.613 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.798 5.436 2.573 1.00 0.00 H new ATOM 472 N ALA A 29 6.969 2.733 3.340 1.00 0.00 N ATOM 473 CA ALA A 29 6.662 1.896 4.496 1.00 0.00 C ATOM 474 C ALA A 29 5.721 0.763 4.107 1.00 0.00 C ATOM 475 O ALA A 29 5.950 -0.419 4.385 1.00 0.00 O ATOM 476 CB ALA A 29 6.030 2.796 5.568 1.00 0.00 C ATOM 0 H ALA A 29 6.766 3.722 3.488 1.00 0.00 H new ATOM 0 HA ALA A 29 7.571 1.435 4.883 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.788 2.199 6.448 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.733 3.581 5.845 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.119 3.247 5.174 1.00 0.00 H new ATOM 482 N PHE A 30 4.628 1.133 3.437 1.00 0.00 N ATOM 483 CA PHE A 30 3.681 0.140 2.959 1.00 0.00 C ATOM 484 C PHE A 30 4.354 -0.807 1.979 1.00 0.00 C ATOM 485 O PHE A 30 4.185 -2.005 2.138 1.00 0.00 O ATOM 486 CB PHE A 30 2.422 0.788 2.365 1.00 0.00 C ATOM 487 CG PHE A 30 1.615 1.235 3.566 1.00 0.00 C ATOM 488 CD1 PHE A 30 1.040 0.208 4.348 1.00 0.00 C ATOM 489 CD2 PHE A 30 1.411 2.566 3.938 1.00 0.00 C ATOM 490 CE1 PHE A 30 0.279 0.506 5.484 1.00 0.00 C ATOM 491 CE2 PHE A 30 0.656 2.866 5.070 1.00 0.00 C ATOM 492 CZ PHE A 30 0.085 1.842 5.851 1.00 0.00 C ATOM 0 H PHE A 30 4.384 2.099 3.219 1.00 0.00 H new ATOM 0 HA PHE A 30 3.347 -0.447 3.814 1.00 0.00 H new ATOM 0 HB2 PHE A 30 2.676 1.631 1.723 1.00 0.00 H new ATOM 0 HB3 PHE A 30 1.863 0.079 1.754 1.00 0.00 H new ATOM 0 HD1 PHE A 30 1.190 -0.823 4.064 1.00 0.00 H new ATOM 0 HD2 PHE A 30 1.839 3.363 3.348 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.155 -0.289 6.073 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.507 3.898 5.353 1.00 0.00 H new ATOM 0 HZ PHE A 30 -0.498 2.086 6.727 1.00 0.00 H new ATOM 502 N ILE A 31 5.107 -0.346 0.977 1.00 0.00 N ATOM 503 CA ILE A 31 5.826 -1.223 0.048 1.00 0.00 C ATOM 504 C ILE A 31 6.618 -2.280 0.813 1.00 0.00 C ATOM 505 O ILE A 31 6.533 -3.477 0.539 1.00 0.00 O ATOM 506 CB ILE A 31 6.771 -0.352 -0.827 1.00 0.00 C ATOM 507 CG1 ILE A 31 5.964 0.410 -1.890 1.00 0.00 C ATOM 508 CG2 ILE A 31 7.900 -1.173 -1.487 1.00 0.00 C ATOM 509 CD1 ILE A 31 6.703 1.643 -2.431 1.00 0.00 C ATOM 0 H ILE A 31 5.236 0.648 0.786 1.00 0.00 H new ATOM 0 HA ILE A 31 5.114 -1.744 -0.592 1.00 0.00 H new ATOM 0 HB ILE A 31 7.253 0.363 -0.160 1.00 0.00 H new ATOM 0 HG12 ILE A 31 5.736 -0.262 -2.717 1.00 0.00 H new ATOM 0 HG13 ILE A 31 5.012 0.722 -1.461 1.00 0.00 H new ATOM 0 HG21 ILE A 31 8.528 -0.513 -2.085 1.00 0.00 H new ATOM 0 HG22 ILE A 31 8.505 -1.647 -0.714 1.00 0.00 H new ATOM 0 HG23 ILE A 31 7.465 -1.940 -2.128 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.084 2.140 -3.178 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.908 2.333 -1.612 1.00 0.00 H new ATOM 0 HD13 ILE A 31 7.643 1.333 -2.887 1.00 0.00 H new ATOM 521 N GLN A 32 7.406 -1.829 1.790 1.00 0.00 N ATOM 522 CA GLN A 32 8.181 -2.668 2.640 1.00 0.00 C ATOM 523 C GLN A 32 7.285 -3.738 3.276 1.00 0.00 C ATOM 524 O GLN A 32 7.510 -4.947 3.162 1.00 0.00 O ATOM 525 CB GLN A 32 8.775 -1.694 3.655 1.00 0.00 C ATOM 526 CG GLN A 32 10.125 -2.195 4.037 1.00 0.00 C ATOM 527 CD GLN A 32 10.171 -3.662 4.379 1.00 0.00 C ATOM 528 OE1 GLN A 32 10.508 -4.529 3.579 1.00 0.00 O ATOM 529 NE2 GLN A 32 9.786 -3.950 5.595 1.00 0.00 N ATOM 0 H GLN A 32 7.510 -0.836 2.000 1.00 0.00 H new ATOM 0 HA GLN A 32 8.964 -3.229 2.129 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.846 -0.694 3.227 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.133 -1.620 4.533 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.816 -2.004 3.216 1.00 0.00 H new ATOM 0 HG3 GLN A 32 10.482 -1.623 4.894 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.513 -3.203 6.234 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.759 -4.921 5.905 1.00 0.00 H new ATOM 538 N SER A 33 6.222 -3.281 3.944 1.00 0.00 N ATOM 539 CA SER A 33 5.270 -4.207 4.563 1.00 0.00 C ATOM 540 C SER A 33 4.620 -5.181 3.575 1.00 0.00 C ATOM 541 O SER A 33 4.265 -6.297 3.954 1.00 0.00 O ATOM 542 CB SER A 33 4.176 -3.492 5.349 1.00 0.00 C ATOM 543 OG SER A 33 3.479 -4.508 6.071 1.00 0.00 O ATOM 0 H SER A 33 6.001 -2.293 4.069 1.00 0.00 H new ATOM 0 HA SER A 33 5.884 -4.787 5.252 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.603 -2.754 6.028 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.502 -2.957 4.680 1.00 0.00 H new ATOM 0 HG SER A 33 2.761 -4.100 6.598 1.00 0.00 H new ATOM 549 N LEU A 34 4.404 -4.790 2.314 1.00 0.00 N ATOM 550 CA LEU A 34 3.847 -5.669 1.295 1.00 0.00 C ATOM 551 C LEU A 34 4.887 -6.746 0.969 1.00 0.00 C ATOM 552 O LEU A 34 4.595 -7.936 0.832 1.00 0.00 O ATOM 553 CB LEU A 34 3.494 -4.930 -0.027 1.00 0.00 C ATOM 554 CG LEU A 34 2.704 -3.609 0.029 1.00 0.00 C ATOM 555 CD1 LEU A 34 1.987 -3.425 -1.315 1.00 0.00 C ATOM 556 CD2 LEU A 34 1.682 -3.528 1.167 1.00 0.00 C ATOM 0 H LEU A 34 4.613 -3.851 1.976 1.00 0.00 H new ATOM 0 HA LEU A 34 2.923 -6.085 1.697 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.430 -4.729 -0.548 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.926 -5.624 -0.647 1.00 0.00 H new ATOM 0 HG LEU A 34 3.425 -2.815 0.225 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.419 -2.495 -1.300 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.723 -3.388 -2.118 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.308 -4.261 -1.483 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.172 -2.565 1.131 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.951 -4.330 1.058 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.194 -3.632 2.124 1.00 0.00 H new ATOM 568 N LYS A 35 6.146 -6.305 0.838 1.00 0.00 N ATOM 569 CA LYS A 35 7.282 -7.185 0.575 1.00 0.00 C ATOM 570 C LYS A 35 7.403 -8.235 1.676 1.00 0.00 C ATOM 571 O LYS A 35 7.790 -9.372 1.444 1.00 0.00 O ATOM 572 CB LYS A 35 8.593 -6.370 0.490 1.00 0.00 C ATOM 573 CG LYS A 35 9.783 -7.229 -0.020 1.00 0.00 C ATOM 574 CD LYS A 35 11.127 -6.931 0.683 1.00 0.00 C ATOM 575 CE LYS A 35 11.302 -7.665 2.029 1.00 0.00 C ATOM 576 NZ LYS A 35 10.253 -7.289 2.957 1.00 0.00 N ATOM 0 H LYS A 35 6.401 -5.320 0.913 1.00 0.00 H new ATOM 0 HA LYS A 35 7.113 -7.683 -0.380 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.448 -5.520 -0.177 1.00 0.00 H new ATOM 0 HB3 LYS A 35 8.833 -5.967 1.474 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.540 -8.283 0.116 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.902 -7.065 -1.091 1.00 0.00 H new ATOM 0 HD2 LYS A 35 11.944 -7.211 0.018 1.00 0.00 H new ATOM 0 HD3 LYS A 35 11.208 -5.857 0.852 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.282 -8.743 1.867 1.00 0.00 H new ATOM 0 HE3 LYS A 35 12.276 -7.425 2.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.462 -7.685 3.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 10.202 -6.252 3.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.342 -7.660 2.620 1.00 0.00 H new ATOM 590 N ASP A 36 7.137 -7.863 2.926 1.00 0.00 N ATOM 591 CA ASP A 36 7.169 -8.830 4.020 1.00 0.00 C ATOM 592 C ASP A 36 5.867 -9.626 4.199 1.00 0.00 C ATOM 593 O ASP A 36 5.803 -10.490 5.073 1.00 0.00 O ATOM 594 CB ASP A 36 7.547 -8.088 5.319 1.00 0.00 C ATOM 595 CG ASP A 36 9.051 -7.936 5.456 1.00 0.00 C ATOM 596 OD1 ASP A 36 9.788 -8.907 5.298 1.00 0.00 O ATOM 597 OD2 ASP A 36 9.524 -6.817 5.609 1.00 0.00 O ATOM 0 H ASP A 36 6.900 -6.911 3.204 1.00 0.00 H new ATOM 0 HA ASP A 36 7.919 -9.580 3.769 1.00 0.00 H new ATOM 0 HB2 ASP A 36 7.079 -7.104 5.326 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.156 -8.634 6.178 1.00 0.00 H new ATOM 602 N ASP A 37 4.818 -9.419 3.394 1.00 0.00 N ATOM 603 CA ASP A 37 3.557 -10.131 3.587 1.00 0.00 C ATOM 604 C ASP A 37 3.410 -11.585 3.100 1.00 0.00 C ATOM 605 O ASP A 37 3.359 -11.886 1.902 1.00 0.00 O ATOM 606 CB ASP A 37 2.389 -9.310 3.064 1.00 0.00 C ATOM 607 CG ASP A 37 1.082 -10.074 3.253 1.00 0.00 C ATOM 608 OD1 ASP A 37 0.737 -10.437 4.376 1.00 0.00 O ATOM 609 OD2 ASP A 37 0.490 -10.457 2.251 1.00 0.00 O ATOM 0 H ASP A 37 4.820 -8.768 2.609 1.00 0.00 H new ATOM 0 HA ASP A 37 3.558 -10.245 4.671 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.341 -8.357 3.590 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.537 -9.084 2.008 1.00 0.00 H new ATOM 614 N PRO A 38 3.213 -12.517 4.045 1.00 0.00 N ATOM 615 CA PRO A 38 2.995 -13.933 3.766 1.00 0.00 C ATOM 616 C PRO A 38 1.510 -14.246 3.564 1.00 0.00 C ATOM 617 O PRO A 38 1.137 -15.235 2.933 1.00 0.00 O ATOM 618 CB PRO A 38 3.541 -14.652 4.991 1.00 0.00 C ATOM 619 CG PRO A 38 4.294 -13.574 5.754 1.00 0.00 C ATOM 620 CD PRO A 38 3.424 -12.356 5.484 1.00 0.00 C ATOM 0 HA PRO A 38 3.487 -14.245 2.845 1.00 0.00 H new ATOM 0 HB2 PRO A 38 2.738 -15.078 5.593 1.00 0.00 H new ATOM 0 HB3 PRO A 38 4.199 -15.474 4.709 1.00 0.00 H new ATOM 0 HG2 PRO A 38 4.368 -13.799 6.818 1.00 0.00 H new ATOM 0 HG3 PRO A 38 5.311 -13.443 5.384 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.491 -12.375 6.048 1.00 0.00 H new ATOM 0 HD3 PRO A 38 3.926 -11.421 5.731 1.00 0.00 H new ATOM 628 N SER A 39 0.637 -13.376 4.080 1.00 0.00 N ATOM 629 CA SER A 39 -0.797 -13.579 4.026 1.00 0.00 C ATOM 630 C SER A 39 -1.526 -12.807 2.938 1.00 0.00 C ATOM 631 O SER A 39 -1.680 -13.285 1.812 1.00 0.00 O ATOM 632 CB SER A 39 -1.360 -13.256 5.437 1.00 0.00 C ATOM 633 OG SER A 39 -1.097 -11.910 5.849 1.00 0.00 O ATOM 0 H SER A 39 0.915 -12.512 4.546 1.00 0.00 H new ATOM 0 HA SER A 39 -0.976 -14.617 3.747 1.00 0.00 H new ATOM 0 HB2 SER A 39 -2.436 -13.428 5.441 1.00 0.00 H new ATOM 0 HB3 SER A 39 -0.925 -13.944 6.162 1.00 0.00 H new ATOM 0 HG SER A 39 -0.400 -11.523 5.278 1.00 0.00 H new ATOM 639 N GLN A 40 -1.935 -11.589 3.275 1.00 0.00 N ATOM 640 CA GLN A 40 -2.703 -10.728 2.390 1.00 0.00 C ATOM 641 C GLN A 40 -2.426 -9.228 2.382 1.00 0.00 C ATOM 642 O GLN A 40 -3.054 -8.485 3.145 1.00 0.00 O ATOM 643 CB GLN A 40 -4.212 -10.900 2.708 1.00 0.00 C ATOM 644 CG GLN A 40 -4.838 -12.208 2.186 1.00 0.00 C ATOM 645 CD GLN A 40 -4.917 -12.202 0.671 1.00 0.00 C ATOM 646 OE1 GLN A 40 -5.860 -11.727 0.050 1.00 0.00 O ATOM 647 NE2 GLN A 40 -3.881 -12.683 0.024 1.00 0.00 N ATOM 0 H GLN A 40 -1.739 -11.168 4.183 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.383 -11.069 1.406 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.349 -10.854 3.788 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -4.757 -10.058 2.282 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.244 -13.059 2.520 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -5.836 -12.331 2.606 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.096 -13.079 0.541 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -3.861 -12.661 -0.996 1.00 0.00 H new ATOM 656 N SER A 41 -1.528 -8.719 1.526 1.00 0.00 N ATOM 657 CA SER A 41 -1.237 -7.287 1.387 1.00 0.00 C ATOM 658 C SER A 41 -2.550 -6.527 1.210 1.00 0.00 C ATOM 659 O SER A 41 -2.560 -5.314 1.370 1.00 0.00 O ATOM 660 CB SER A 41 -0.354 -7.051 0.149 1.00 0.00 C ATOM 661 OG SER A 41 -0.315 -5.657 -0.156 1.00 0.00 O ATOM 0 H SER A 41 -0.974 -9.303 0.900 1.00 0.00 H new ATOM 0 HA SER A 41 -0.715 -6.937 2.277 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.655 -7.421 0.334 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.747 -7.608 -0.701 1.00 0.00 H new ATOM 0 HG SER A 41 -0.962 -5.181 0.406 1.00 0.00 H new ATOM 667 N ALA A 42 -3.671 -7.168 0.868 1.00 0.00 N ATOM 668 CA ALA A 42 -4.962 -6.489 0.747 1.00 0.00 C ATOM 669 C ALA A 42 -5.272 -5.640 1.988 1.00 0.00 C ATOM 670 O ALA A 42 -5.759 -4.512 1.898 1.00 0.00 O ATOM 671 CB ALA A 42 -6.042 -7.572 0.563 1.00 0.00 C ATOM 0 H ALA A 42 -3.709 -8.168 0.668 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.939 -5.810 -0.106 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.019 -7.099 0.469 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.830 -8.148 -0.338 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.042 -8.236 1.427 1.00 0.00 H new ATOM 677 N ASN A 43 -4.957 -6.158 3.185 1.00 0.00 N ATOM 678 CA ASN A 43 -5.220 -5.417 4.422 1.00 0.00 C ATOM 679 C ASN A 43 -4.298 -4.196 4.429 1.00 0.00 C ATOM 680 O ASN A 43 -4.693 -3.062 4.666 1.00 0.00 O ATOM 681 CB ASN A 43 -5.000 -6.287 5.680 1.00 0.00 C ATOM 682 CG ASN A 43 -5.648 -7.650 5.537 1.00 0.00 C ATOM 683 OD1 ASN A 43 -6.859 -7.821 5.607 1.00 0.00 O ATOM 684 ND2 ASN A 43 -4.849 -8.679 5.342 1.00 0.00 N ATOM 0 H ASN A 43 -4.527 -7.073 3.320 1.00 0.00 H new ATOM 0 HA ASN A 43 -6.266 -5.111 4.451 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.931 -6.408 5.857 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -5.411 -5.778 6.552 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -5.239 -9.617 5.249 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -3.841 -8.538 5.284 1.00 0.00 H new ATOM 691 N LEU A 44 -3.035 -4.470 4.119 1.00 0.00 N ATOM 692 CA LEU A 44 -1.988 -3.463 4.004 1.00 0.00 C ATOM 693 C LEU A 44 -2.206 -2.370 2.948 1.00 0.00 C ATOM 694 O LEU A 44 -1.749 -1.226 3.030 1.00 0.00 O ATOM 695 CB LEU A 44 -0.614 -4.193 3.892 1.00 0.00 C ATOM 696 CG LEU A 44 -0.292 -5.553 4.563 1.00 0.00 C ATOM 697 CD1 LEU A 44 -1.296 -6.671 4.817 1.00 0.00 C ATOM 698 CD2 LEU A 44 1.065 -6.080 4.099 1.00 0.00 C ATOM 0 H LEU A 44 -2.705 -5.418 3.937 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.015 -2.865 4.915 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.429 -4.329 2.826 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.134 -3.490 4.258 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.331 -5.190 5.590 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.793 -7.508 5.301 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.094 -6.304 5.463 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.720 -7.002 3.869 1.00 0.00 H new ATOM 0 HD21 LEU A 44 1.269 -7.035 4.583 1.00 0.00 H new ATOM 0 HD22 LEU A 44 1.052 -6.217 3.018 1.00 0.00 H new ATOM 0 HD23 LEU A 44 1.843 -5.365 4.365 1.00 0.00 H new ATOM 710 N LEU A 45 -2.996 -2.745 1.957 1.00 0.00 N ATOM 711 CA LEU A 45 -3.363 -1.910 0.828 1.00 0.00 C ATOM 712 C LEU A 45 -4.473 -1.013 1.315 1.00 0.00 C ATOM 713 O LEU A 45 -4.456 0.195 1.125 1.00 0.00 O ATOM 714 CB LEU A 45 -3.812 -2.708 -0.407 1.00 0.00 C ATOM 715 CG LEU A 45 -4.415 -1.801 -1.511 1.00 0.00 C ATOM 716 CD1 LEU A 45 -3.447 -0.692 -1.973 1.00 0.00 C ATOM 717 CD2 LEU A 45 -4.912 -2.655 -2.686 1.00 0.00 C ATOM 0 H LEU A 45 -3.415 -3.674 1.916 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.491 -1.348 0.493 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -2.960 -3.253 -0.814 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.551 -3.451 -0.107 1.00 0.00 H new ATOM 0 HG LEU A 45 -5.268 -1.281 -1.076 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -3.925 -0.090 -2.746 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -3.191 -0.056 -1.125 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.540 -1.145 -2.375 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -5.333 -2.007 -3.454 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.078 -3.219 -3.104 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.678 -3.346 -2.335 1.00 0.00 H new ATOM 729 N ALA A 46 -5.461 -1.632 1.958 1.00 0.00 N ATOM 730 CA ALA A 46 -6.559 -0.886 2.531 1.00 0.00 C ATOM 731 C ALA A 46 -5.979 0.116 3.527 1.00 0.00 C ATOM 732 O ALA A 46 -6.422 1.259 3.628 1.00 0.00 O ATOM 733 CB ALA A 46 -7.509 -1.883 3.218 1.00 0.00 C ATOM 0 H ALA A 46 -5.516 -2.642 2.090 1.00 0.00 H new ATOM 0 HA ALA A 46 -7.121 -0.339 1.774 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -8.347 -1.343 3.659 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -7.883 -2.595 2.482 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.971 -2.418 4.000 1.00 0.00 H new ATOM 739 N GLU A 47 -4.941 -0.295 4.262 1.00 0.00 N ATOM 740 CA GLU A 47 -4.328 0.631 5.221 1.00 0.00 C ATOM 741 C GLU A 47 -3.670 1.818 4.530 1.00 0.00 C ATOM 742 O GLU A 47 -3.934 2.984 4.843 1.00 0.00 O ATOM 743 CB GLU A 47 -3.351 -0.093 6.178 1.00 0.00 C ATOM 744 CG GLU A 47 -4.052 -1.072 7.170 1.00 0.00 C ATOM 745 CD GLU A 47 -5.145 -0.419 8.009 1.00 0.00 C ATOM 746 OE1 GLU A 47 -5.086 0.778 8.280 1.00 0.00 O ATOM 747 OE2 GLU A 47 -6.099 -1.094 8.393 1.00 0.00 O ATOM 0 H GLU A 47 -4.521 -1.223 4.217 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.136 1.031 5.833 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -2.623 -0.649 5.587 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.796 0.652 6.748 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.485 -1.898 6.606 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -3.302 -1.499 7.836 1.00 0.00 H new ATOM 754 N ALA A 48 -2.800 1.530 3.560 1.00 0.00 N ATOM 755 CA ALA A 48 -2.150 2.585 2.789 1.00 0.00 C ATOM 756 C ALA A 48 -3.162 3.525 2.139 1.00 0.00 C ATOM 757 O ALA A 48 -2.975 4.740 2.118 1.00 0.00 O ATOM 758 CB ALA A 48 -1.293 1.912 1.711 1.00 0.00 C ATOM 0 H ALA A 48 -2.533 0.583 3.293 1.00 0.00 H new ATOM 0 HA ALA A 48 -1.539 3.192 3.457 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.792 2.675 1.115 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -0.547 1.274 2.185 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.930 1.307 1.065 1.00 0.00 H new ATOM 764 N LYS A 49 -4.241 2.963 1.591 1.00 0.00 N ATOM 765 CA LYS A 49 -5.313 3.739 0.992 1.00 0.00 C ATOM 766 C LYS A 49 -5.955 4.648 2.041 1.00 0.00 C ATOM 767 O LYS A 49 -6.154 5.841 1.810 1.00 0.00 O ATOM 768 CB LYS A 49 -6.343 2.756 0.415 1.00 0.00 C ATOM 769 CG LYS A 49 -7.548 3.433 -0.272 1.00 0.00 C ATOM 770 CD LYS A 49 -7.105 4.278 -1.478 1.00 0.00 C ATOM 771 CE LYS A 49 -8.279 4.769 -2.329 1.00 0.00 C ATOM 772 NZ LYS A 49 -9.202 5.538 -1.509 1.00 0.00 N ATOM 0 H LYS A 49 -4.390 1.955 1.553 1.00 0.00 H new ATOM 0 HA LYS A 49 -4.926 4.376 0.197 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.845 2.107 -0.306 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -6.709 2.117 1.219 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -8.257 2.672 -0.600 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -8.069 4.066 0.446 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -6.536 5.138 -1.123 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -6.434 3.687 -2.101 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -7.911 5.384 -3.150 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -8.797 3.919 -2.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -10.133 5.075 -1.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -8.840 5.590 -0.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -9.293 6.499 -1.897 1.00 0.00 H new ATOM 786 N LYS A 50 -6.254 4.120 3.235 1.00 0.00 N ATOM 787 CA LYS A 50 -6.885 4.903 4.291 1.00 0.00 C ATOM 788 C LYS A 50 -6.008 6.106 4.585 1.00 0.00 C ATOM 789 O LYS A 50 -6.458 7.238 4.776 1.00 0.00 O ATOM 790 CB LYS A 50 -7.054 4.019 5.547 1.00 0.00 C ATOM 791 CG LYS A 50 -8.214 3.024 5.395 1.00 0.00 C ATOM 792 CD LYS A 50 -8.053 1.826 6.349 1.00 0.00 C ATOM 793 CE LYS A 50 -8.051 2.218 7.840 1.00 0.00 C ATOM 794 NZ LYS A 50 -7.901 1.024 8.658 1.00 0.00 N ATOM 0 H LYS A 50 -6.066 3.150 3.489 1.00 0.00 H new ATOM 0 HA LYS A 50 -7.871 5.249 3.982 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.129 3.473 5.734 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -7.231 4.653 6.416 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -9.158 3.529 5.599 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -8.258 2.668 4.366 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -8.862 1.118 6.169 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -7.121 1.310 6.117 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.237 2.914 8.042 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -8.979 2.730 8.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -8.828 0.743 9.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.515 0.252 8.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -7.252 1.222 9.446 1.00 0.00 H new ATOM 808 N LEU A 51 -4.705 5.832 4.590 1.00 0.00 N ATOM 809 CA LEU A 51 -3.751 6.899 4.804 1.00 0.00 C ATOM 810 C LEU A 51 -3.740 7.888 3.641 1.00 0.00 C ATOM 811 O LEU A 51 -3.777 9.095 3.868 1.00 0.00 O ATOM 812 CB LEU A 51 -2.391 6.296 5.126 1.00 0.00 C ATOM 813 CG LEU A 51 -2.449 5.711 6.558 1.00 0.00 C ATOM 814 CD1 LEU A 51 -1.248 4.836 6.856 1.00 0.00 C ATOM 815 CD2 LEU A 51 -2.555 6.805 7.635 1.00 0.00 C ATOM 0 H LEU A 51 -4.301 4.906 4.452 1.00 0.00 H new ATOM 0 HA LEU A 51 -4.049 7.498 5.665 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -2.141 5.516 4.407 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.612 7.055 5.057 1.00 0.00 H new ATOM 0 HG LEU A 51 -3.353 5.103 6.592 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.326 4.444 7.870 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -1.217 4.007 6.149 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.336 5.426 6.764 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.593 6.342 8.621 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -1.686 7.460 7.575 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.461 7.388 7.473 1.00 0.00 H new ATOM 827 N ASN A 52 -3.691 7.449 2.377 1.00 0.00 N ATOM 828 CA ASN A 52 -3.734 8.322 1.197 1.00 0.00 C ATOM 829 C ASN A 52 -4.856 9.332 1.357 1.00 0.00 C ATOM 830 O ASN A 52 -4.702 10.543 1.226 1.00 0.00 O ATOM 831 CB ASN A 52 -3.984 7.470 -0.086 1.00 0.00 C ATOM 832 CG ASN A 52 -4.346 8.279 -1.340 1.00 0.00 C ATOM 833 OD1 ASN A 52 -3.554 8.510 -2.252 1.00 0.00 O ATOM 834 ND2 ASN A 52 -5.581 8.743 -1.451 1.00 0.00 N ATOM 0 H ASN A 52 -3.619 6.459 2.141 1.00 0.00 H new ATOM 0 HA ASN A 52 -2.781 8.843 1.102 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -3.089 6.884 -0.295 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -4.788 6.762 0.117 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -5.853 9.276 -2.277 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -6.260 8.567 -0.711 1.00 0.00 H new ATOM 841 N ASP A 53 -5.999 8.742 1.678 1.00 0.00 N ATOM 842 CA ASP A 53 -7.233 9.474 1.879 1.00 0.00 C ATOM 843 C ASP A 53 -7.047 10.502 3.001 1.00 0.00 C ATOM 844 O ASP A 53 -7.177 11.708 2.789 1.00 0.00 O ATOM 845 CB ASP A 53 -8.355 8.406 2.116 1.00 0.00 C ATOM 846 CG ASP A 53 -8.511 7.452 0.927 1.00 0.00 C ATOM 847 OD1 ASP A 53 -7.931 7.696 -0.131 1.00 0.00 O ATOM 848 OD2 ASP A 53 -9.207 6.441 1.011 1.00 0.00 O ATOM 0 H ASP A 53 -6.092 7.734 1.806 1.00 0.00 H new ATOM 0 HA ASP A 53 -7.531 10.072 1.017 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -8.122 7.831 3.012 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -9.303 8.912 2.299 1.00 0.00 H new ATOM 853 N ALA A 54 -6.680 10.047 4.199 1.00 0.00 N ATOM 854 CA ALA A 54 -6.458 10.892 5.366 1.00 0.00 C ATOM 855 C ALA A 54 -5.425 12.001 5.161 1.00 0.00 C ATOM 856 O ALA A 54 -5.475 13.046 5.805 1.00 0.00 O ATOM 857 CB ALA A 54 -6.012 9.974 6.510 1.00 0.00 C ATOM 0 H ALA A 54 -6.526 9.056 4.386 1.00 0.00 H new ATOM 0 HA ALA A 54 -7.391 11.412 5.582 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -5.835 10.569 7.406 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -6.791 9.239 6.711 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.093 9.461 6.227 1.00 0.00 H new ATOM 863 N GLN A 55 -4.474 11.803 4.250 1.00 0.00 N ATOM 864 CA GLN A 55 -3.441 12.804 3.986 1.00 0.00 C ATOM 865 C GLN A 55 -3.959 14.064 3.313 1.00 0.00 C ATOM 866 O GLN A 55 -3.362 15.138 3.444 1.00 0.00 O ATOM 867 CB GLN A 55 -2.292 12.210 3.183 1.00 0.00 C ATOM 868 CG GLN A 55 -1.444 11.198 3.984 1.00 0.00 C ATOM 869 CD GLN A 55 -0.538 10.379 3.104 1.00 0.00 C ATOM 870 OE1 GLN A 55 -1.118 9.247 2.795 1.00 0.00 O flip ATOM 871 NE2 GLN A 55 0.607 10.652 2.779 1.00 0.00 N flip ATOM 0 H GLN A 55 -4.397 10.959 3.682 1.00 0.00 H new ATOM 0 HA GLN A 55 -3.078 13.109 4.967 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -2.694 11.716 2.298 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -1.648 13.017 2.833 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -0.843 11.734 4.719 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -2.106 10.532 4.538 1.00 0.00 H new ATOM 0 HE21 GLN A 55 1.013 11.549 3.045 1.00 0.00 H new ATOM 0 HE22 GLN A 55 1.158 9.983 2.241 1.00 0.00 H new ATOM 880 N ALA A 56 -5.076 13.984 2.601 1.00 0.00 N ATOM 881 CA ALA A 56 -5.599 15.151 1.897 1.00 0.00 C ATOM 882 C ALA A 56 -6.399 16.109 2.780 1.00 0.00 C ATOM 883 O ALA A 56 -6.046 17.289 2.818 1.00 0.00 O ATOM 884 CB ALA A 56 -6.395 14.730 0.660 1.00 0.00 C ATOM 0 H ALA A 56 -5.632 13.136 2.495 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.727 15.721 1.577 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -6.774 15.617 0.152 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -5.747 14.173 -0.017 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -7.231 14.100 0.963 1.00 0.00 H new ATOM 890 N PRO A 57 -7.446 15.702 3.516 1.00 0.00 N ATOM 891 CA PRO A 57 -8.286 16.576 4.346 1.00 0.00 C ATOM 892 C PRO A 57 -7.702 16.973 5.707 1.00 0.00 C ATOM 893 O PRO A 57 -8.305 16.852 6.775 1.00 0.00 O ATOM 894 CB PRO A 57 -9.585 15.771 4.438 1.00 0.00 C ATOM 895 CG PRO A 57 -9.043 14.362 4.608 1.00 0.00 C ATOM 896 CD PRO A 57 -7.891 14.312 3.606 1.00 0.00 C ATOM 0 HA PRO A 57 -8.406 17.566 3.906 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -10.202 16.080 5.282 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -10.197 15.872 3.542 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -8.700 14.182 5.627 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -9.801 13.609 4.390 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -7.090 13.657 3.950 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -8.219 13.934 2.638 1.00 0.00 H new ATOM 904 N LYS A 58 -6.478 17.466 5.616 1.00 0.00 N ATOM 905 CA LYS A 58 -5.687 17.969 6.732 1.00 0.00 C ATOM 906 C LYS A 58 -4.707 19.059 6.285 1.00 0.00 C ATOM 907 O LYS A 58 -4.704 19.437 5.114 1.00 0.00 O ATOM 908 CB LYS A 58 -4.986 16.798 7.473 1.00 0.00 C ATOM 909 CG LYS A 58 -4.266 15.785 6.562 1.00 0.00 C ATOM 910 CD LYS A 58 -2.725 15.820 6.585 1.00 0.00 C ATOM 911 CE LYS A 58 -2.059 17.114 6.101 1.00 0.00 C ATOM 912 NZ LYS A 58 -2.606 17.516 4.818 1.00 0.00 N ATOM 913 OXT LYS A 58 -3.889 19.496 7.085 1.00 0.00 O ATOM 0 H LYS A 58 -5.985 17.530 4.725 1.00 0.00 H new ATOM 0 HA LYS A 58 -6.360 18.445 7.445 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -4.261 17.214 8.172 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -5.731 16.266 8.065 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -4.590 14.783 6.842 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -4.597 15.952 5.537 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -2.395 15.629 7.606 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -2.357 14.998 5.972 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -2.214 17.906 6.834 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -0.983 16.966 6.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -1.853 17.935 4.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -2.998 16.684 4.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -3.360 18.217 4.966 1.00 0.00 H new TER 927 LYS A 58