USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 417 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 50 SER OG : rot 180:sc= -0.469 USER MOD Set 1.2: A 52 MET CE :methyl -163:sc= 0 (180deg=-0.0489) USER MOD Set 2.1: A 31 MET CE :methyl -129:sc= -1.88 (180deg=0) USER MOD Set 2.2: A 39 HIS :FLIP no HD1:sc= -2.77 F(o=-7.3,f=-4.6) USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.0919 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.806 K(o=-0.81,f=-2.1!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00214 USER MOD Single : A 8 ASN : amide:sc= -0.22 X(o=-0.22,f=0) USER MOD Single : A 9 GLN : amide:sc= -1.01 X(o=-1,f=-1.4) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -67:sc= 1.17 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.245 K(o=-0.25,f=-10!) USER MOD Single : A 28 THR OG1 : rot -34:sc= 1.2 USER MOD Single : A 29 ASN : amide:sc= -1.03 K(o=-1,f=-4.4!) USER MOD Single : A 33 SER OG : rot 180:sc= 0.128 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 43 GLN : amide:sc= -0.0685 K(o=-0.068,f=-0.62) USER MOD Single : A 44 GLN : amide:sc= -0.21 X(o=-0.21,f=-0.21) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 SER OG : rot 180:sc= -0.096 USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot 180:sc= -0.186 USER MOD Single : A 59 ASN : amide:sc= -0.137 X(o=-0.14,f=0) USER MOD Single : A 60 SER OG : rot 180:sc= 0.0193 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -40.543 -2.921 9.021 1.00 0.00 N ATOM 2 CA GLY A 1 -40.968 -1.722 9.798 1.00 0.00 C ATOM 3 C GLY A 1 -39.819 -1.259 10.688 1.00 0.00 C ATOM 4 O GLY A 1 -38.655 -1.562 10.418 1.00 0.00 O ATOM 0 H1 GLY A 1 -40.716 -2.758 8.009 1.00 0.00 H new ATOM 0 H2 GLY A 1 -39.529 -3.093 9.175 1.00 0.00 H new ATOM 0 H3 GLY A 1 -41.087 -3.750 9.336 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -41.262 -0.921 9.119 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -41.840 -1.960 10.407 1.00 0.00 H new ATOM 10 N SER A 2 -40.156 -0.523 11.751 1.00 0.00 N ATOM 11 CA SER A 2 -39.147 -0.021 12.679 1.00 0.00 C ATOM 12 C SER A 2 -38.933 -1.011 13.820 1.00 0.00 C ATOM 13 O SER A 2 -39.895 -1.553 14.369 1.00 0.00 O ATOM 14 CB SER A 2 -39.587 1.328 13.247 1.00 0.00 C ATOM 15 OG SER A 2 -40.866 1.190 13.852 1.00 0.00 O ATOM 0 H SER A 2 -41.114 -0.265 11.987 1.00 0.00 H new ATOM 0 HA SER A 2 -38.209 0.102 12.138 1.00 0.00 H new ATOM 0 HB2 SER A 2 -38.862 1.681 13.980 1.00 0.00 H new ATOM 0 HB3 SER A 2 -39.626 2.074 12.453 1.00 0.00 H new ATOM 0 HG SER A 2 -41.149 2.054 14.218 1.00 0.00 H new ATOM 21 N MET A 3 -37.665 -1.244 14.170 1.00 0.00 N ATOM 22 CA MET A 3 -37.329 -2.172 15.247 1.00 0.00 C ATOM 23 C MET A 3 -36.132 -1.658 16.043 1.00 0.00 C ATOM 24 O MET A 3 -35.056 -1.439 15.484 1.00 0.00 O ATOM 25 CB MET A 3 -37.003 -3.551 14.669 1.00 0.00 C ATOM 26 CG MET A 3 -38.295 -4.236 14.215 1.00 0.00 C ATOM 27 SD MET A 3 -37.915 -5.908 13.634 1.00 0.00 S ATOM 28 CE MET A 3 -39.620 -6.453 13.374 1.00 0.00 C ATOM 0 H MET A 3 -36.860 -0.804 13.724 1.00 0.00 H new ATOM 0 HA MET A 3 -38.189 -2.251 15.912 1.00 0.00 H new ATOM 0 HB2 MET A 3 -36.317 -3.451 13.828 1.00 0.00 H new ATOM 0 HB3 MET A 3 -36.500 -4.161 15.419 1.00 0.00 H new ATOM 0 HG2 MET A 3 -39.007 -4.278 15.040 1.00 0.00 H new ATOM 0 HG3 MET A 3 -38.765 -3.660 13.418 1.00 0.00 H new ATOM 0 HE1 MET A 3 -39.622 -7.480 13.008 1.00 0.00 H new ATOM 0 HE2 MET A 3 -40.166 -6.402 14.316 1.00 0.00 H new ATOM 0 HE3 MET A 3 -40.101 -5.806 12.641 1.00 0.00 H new ATOM 38 N ALA A 4 -36.331 -1.467 17.349 1.00 0.00 N ATOM 39 CA ALA A 4 -35.264 -0.978 18.220 1.00 0.00 C ATOM 40 C ALA A 4 -34.503 -2.141 18.856 1.00 0.00 C ATOM 41 O ALA A 4 -33.291 -2.055 19.061 1.00 0.00 O ATOM 42 CB ALA A 4 -35.852 -0.087 19.316 1.00 0.00 C ATOM 0 H ALA A 4 -37.217 -1.643 17.823 1.00 0.00 H new ATOM 0 HA ALA A 4 -34.568 -0.398 17.614 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -35.051 0.273 19.961 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -36.361 0.762 18.860 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -36.564 -0.661 19.909 1.00 0.00 H new ATOM 48 N GLN A 5 -35.224 -3.222 19.166 1.00 0.00 N ATOM 49 CA GLN A 5 -34.606 -4.398 19.778 1.00 0.00 C ATOM 50 C GLN A 5 -33.922 -5.258 18.716 1.00 0.00 C ATOM 51 O GLN A 5 -32.837 -5.795 18.946 1.00 0.00 O ATOM 52 CB GLN A 5 -35.668 -5.225 20.508 1.00 0.00 C ATOM 53 CG GLN A 5 -35.007 -6.062 21.607 1.00 0.00 C ATOM 54 CD GLN A 5 -34.401 -7.326 21.007 1.00 0.00 C ATOM 55 OE1 GLN A 5 -34.978 -7.920 20.098 1.00 0.00 O ATOM 56 NE2 GLN A 5 -33.266 -7.776 21.468 1.00 0.00 N ATOM 0 H GLN A 5 -36.228 -3.306 19.004 1.00 0.00 H new ATOM 0 HA GLN A 5 -33.855 -4.062 20.493 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -36.420 -4.566 20.942 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -36.184 -5.876 19.802 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -34.232 -5.478 22.104 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -35.743 -6.327 22.366 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -32.790 -7.281 22.222 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -32.855 -8.623 21.074 1.00 0.00 H new ATOM 65 N GLU A 6 -34.566 -5.375 17.552 1.00 0.00 N ATOM 66 CA GLU A 6 -34.017 -6.167 16.450 1.00 0.00 C ATOM 67 C GLU A 6 -32.787 -5.479 15.863 1.00 0.00 C ATOM 68 O GLU A 6 -32.663 -4.253 15.932 1.00 0.00 O ATOM 69 CB GLU A 6 -35.078 -6.343 15.357 1.00 0.00 C ATOM 70 CG GLU A 6 -34.771 -7.592 14.525 1.00 0.00 C ATOM 71 CD GLU A 6 -35.028 -8.849 15.348 1.00 0.00 C ATOM 72 OE1 GLU A 6 -36.120 -8.976 15.876 1.00 0.00 O ATOM 73 OE2 GLU A 6 -34.127 -9.668 15.440 1.00 0.00 O ATOM 0 H GLU A 6 -35.463 -4.934 17.349 1.00 0.00 H new ATOM 0 HA GLU A 6 -33.726 -7.145 16.834 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -36.066 -6.431 15.809 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -35.099 -5.463 14.714 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -35.391 -7.602 13.629 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -33.733 -7.571 14.194 1.00 0.00 H new ATOM 80 N THR A 7 -31.881 -6.273 15.286 1.00 0.00 N ATOM 81 CA THR A 7 -30.660 -5.728 14.687 1.00 0.00 C ATOM 82 C THR A 7 -30.994 -4.891 13.453 1.00 0.00 C ATOM 83 O THR A 7 -31.247 -5.435 12.375 1.00 0.00 O ATOM 84 CB THR A 7 -29.715 -6.867 14.290 1.00 0.00 C ATOM 85 OG1 THR A 7 -29.697 -7.845 15.320 1.00 0.00 O ATOM 86 CG2 THR A 7 -28.306 -6.313 14.084 1.00 0.00 C ATOM 0 H THR A 7 -31.968 -7.287 15.221 1.00 0.00 H new ATOM 0 HA THR A 7 -30.172 -5.091 15.425 1.00 0.00 H new ATOM 0 HB THR A 7 -30.062 -7.323 13.363 1.00 0.00 H new ATOM 0 HG1 THR A 7 -29.094 -8.575 15.067 1.00 0.00 H new ATOM 0 HG21 THR A 7 -27.634 -7.123 13.802 1.00 0.00 H new ATOM 0 HG22 THR A 7 -28.322 -5.563 13.293 1.00 0.00 H new ATOM 0 HG23 THR A 7 -27.955 -5.857 15.010 1.00 0.00 H new ATOM 94 N ASN A 8 -30.992 -3.566 13.621 1.00 0.00 N ATOM 95 CA ASN A 8 -31.298 -2.656 12.519 1.00 0.00 C ATOM 96 C ASN A 8 -30.014 -2.203 11.824 1.00 0.00 C ATOM 97 O ASN A 8 -29.975 -2.082 10.597 1.00 0.00 O ATOM 98 CB ASN A 8 -32.060 -1.439 13.045 1.00 0.00 C ATOM 99 CG ASN A 8 -32.743 -0.708 11.893 1.00 0.00 C ATOM 100 OD1 ASN A 8 -33.954 -0.831 11.711 1.00 0.00 O ATOM 101 ND2 ASN A 8 -32.032 0.049 11.101 1.00 0.00 N ATOM 0 H ASN A 8 -30.783 -3.103 14.506 1.00 0.00 H new ATOM 0 HA ASN A 8 -31.918 -3.184 11.795 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -32.803 -1.755 13.777 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -31.374 -0.765 13.558 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -32.480 0.541 10.328 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -31.029 0.148 11.255 1.00 0.00 H new ATOM 108 N GLN A 9 -28.968 -1.958 12.616 1.00 0.00 N ATOM 109 CA GLN A 9 -27.684 -1.522 12.073 1.00 0.00 C ATOM 110 C GLN A 9 -26.917 -2.711 11.498 1.00 0.00 C ATOM 111 O GLN A 9 -26.852 -3.773 12.122 1.00 0.00 O ATOM 112 CB GLN A 9 -26.847 -0.865 13.172 1.00 0.00 C ATOM 113 CG GLN A 9 -27.416 0.517 13.499 1.00 0.00 C ATOM 114 CD GLN A 9 -28.620 0.380 14.425 1.00 0.00 C ATOM 115 OE1 GLN A 9 -28.572 -0.371 15.399 1.00 0.00 O ATOM 116 NE2 GLN A 9 -29.702 1.065 14.177 1.00 0.00 N ATOM 0 H GLN A 9 -28.986 -2.054 13.631 1.00 0.00 H new ATOM 0 HA GLN A 9 -27.874 -0.801 11.278 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -26.848 -1.490 14.065 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -25.810 -0.774 12.848 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -26.651 1.132 13.973 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -27.709 1.025 12.580 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -29.738 1.686 13.369 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -30.512 0.979 14.791 1.00 0.00 H new ATOM 125 N THR A 10 -26.337 -2.526 10.308 1.00 0.00 N ATOM 126 CA THR A 10 -25.575 -3.592 9.657 1.00 0.00 C ATOM 127 C THR A 10 -24.471 -3.003 8.757 1.00 0.00 C ATOM 128 O THR A 10 -24.722 -2.700 7.588 1.00 0.00 O ATOM 129 CB THR A 10 -26.524 -4.487 8.837 1.00 0.00 C ATOM 130 OG1 THR A 10 -25.769 -5.491 8.164 1.00 0.00 O ATOM 131 CG2 THR A 10 -27.315 -3.656 7.810 1.00 0.00 C ATOM 0 H THR A 10 -26.381 -1.654 9.780 1.00 0.00 H new ATOM 0 HA THR A 10 -25.094 -4.198 10.425 1.00 0.00 H new ATOM 0 HB THR A 10 -27.234 -4.955 9.519 1.00 0.00 H new ATOM 0 HG1 THR A 10 -26.373 -6.061 7.644 1.00 0.00 H new ATOM 0 HG21 THR A 10 -27.977 -4.311 7.244 1.00 0.00 H new ATOM 0 HG22 THR A 10 -27.907 -2.903 8.330 1.00 0.00 H new ATOM 0 HG23 THR A 10 -26.621 -3.165 7.128 1.00 0.00 H new ATOM 139 N PRO A 11 -23.253 -2.832 9.265 1.00 0.00 N ATOM 140 CA PRO A 11 -22.120 -2.265 8.460 1.00 0.00 C ATOM 141 C PRO A 11 -21.824 -3.100 7.210 1.00 0.00 C ATOM 142 O PRO A 11 -21.177 -4.145 7.293 1.00 0.00 O ATOM 143 CB PRO A 11 -20.922 -2.276 9.424 1.00 0.00 C ATOM 144 CG PRO A 11 -21.502 -2.393 10.793 1.00 0.00 C ATOM 145 CD PRO A 11 -22.819 -3.147 10.643 1.00 0.00 C ATOM 0 HA PRO A 11 -22.353 -1.268 8.087 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -20.255 -3.111 9.209 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -20.333 -1.364 9.326 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -20.823 -2.927 11.458 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -21.667 -1.408 11.230 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -22.684 -4.219 10.784 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -23.554 -2.819 11.378 1.00 0.00 H new ATOM 153 N GLY A 12 -22.310 -2.630 6.059 1.00 0.00 N ATOM 154 CA GLY A 12 -22.103 -3.335 4.790 1.00 0.00 C ATOM 155 C GLY A 12 -21.235 -2.516 3.819 1.00 0.00 C ATOM 156 O GLY A 12 -20.159 -2.974 3.429 1.00 0.00 O ATOM 0 H GLY A 12 -22.848 -1.767 5.978 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -21.627 -4.297 4.981 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -23.068 -3.544 4.328 1.00 0.00 H new ATOM 160 N PRO A 13 -21.673 -1.330 3.409 1.00 0.00 N ATOM 161 CA PRO A 13 -20.892 -0.477 2.456 1.00 0.00 C ATOM 162 C PRO A 13 -19.519 -0.091 3.017 1.00 0.00 C ATOM 163 O PRO A 13 -19.412 0.824 3.836 1.00 0.00 O ATOM 164 CB PRO A 13 -21.775 0.766 2.237 1.00 0.00 C ATOM 165 CG PRO A 13 -23.135 0.407 2.744 1.00 0.00 C ATOM 166 CD PRO A 13 -22.941 -0.675 3.798 1.00 0.00 C ATOM 0 HA PRO A 13 -20.678 -1.006 1.527 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -21.375 1.627 2.773 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -21.812 1.036 1.182 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -23.631 1.279 3.172 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -23.767 0.047 1.932 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -22.880 -0.250 4.800 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -23.771 -1.382 3.802 1.00 0.00 H new ATOM 174 N MET A 14 -18.476 -0.797 2.565 1.00 0.00 N ATOM 175 CA MET A 14 -17.111 -0.524 3.018 1.00 0.00 C ATOM 176 C MET A 14 -16.606 0.795 2.424 1.00 0.00 C ATOM 177 O MET A 14 -15.911 0.805 1.404 1.00 0.00 O ATOM 178 CB MET A 14 -16.184 -1.686 2.611 1.00 0.00 C ATOM 179 CG MET A 14 -16.092 -2.710 3.749 1.00 0.00 C ATOM 180 SD MET A 14 -14.878 -2.152 4.974 1.00 0.00 S ATOM 181 CE MET A 14 -15.966 -2.195 6.418 1.00 0.00 C ATOM 0 H MET A 14 -18.552 -1.557 1.889 1.00 0.00 H new ATOM 0 HA MET A 14 -17.109 -0.434 4.104 1.00 0.00 H new ATOM 0 HB2 MET A 14 -16.564 -2.166 1.709 1.00 0.00 H new ATOM 0 HB3 MET A 14 -15.191 -1.304 2.374 1.00 0.00 H new ATOM 0 HG2 MET A 14 -17.067 -2.834 4.219 1.00 0.00 H new ATOM 0 HG3 MET A 14 -15.803 -3.683 3.353 1.00 0.00 H new ATOM 0 HE1 MET A 14 -15.410 -1.881 7.302 1.00 0.00 H new ATOM 0 HE2 MET A 14 -16.807 -1.520 6.260 1.00 0.00 H new ATOM 0 HE3 MET A 14 -16.337 -3.209 6.564 1.00 0.00 H new ATOM 191 N LEU A 15 -16.966 1.904 3.072 1.00 0.00 N ATOM 192 CA LEU A 15 -16.553 3.226 2.609 1.00 0.00 C ATOM 193 C LEU A 15 -15.075 3.456 2.918 1.00 0.00 C ATOM 194 O LEU A 15 -14.557 2.956 3.917 1.00 0.00 O ATOM 195 CB LEU A 15 -17.431 4.309 3.276 1.00 0.00 C ATOM 196 CG LEU A 15 -18.488 4.828 2.286 1.00 0.00 C ATOM 197 CD1 LEU A 15 -19.456 3.705 1.901 1.00 0.00 C ATOM 198 CD2 LEU A 15 -19.287 5.952 2.940 1.00 0.00 C ATOM 0 H LEU A 15 -17.540 1.912 3.915 1.00 0.00 H new ATOM 0 HA LEU A 15 -16.686 3.287 1.529 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -17.921 3.896 4.158 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -16.806 5.135 3.616 1.00 0.00 H new ATOM 0 HG LEU A 15 -17.979 5.191 1.393 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -20.198 4.088 1.200 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -18.902 2.891 1.434 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -19.958 3.335 2.795 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -20.036 6.321 2.240 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -19.781 5.574 3.835 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -18.614 6.765 3.213 1.00 0.00 H new ATOM 210 N CYS A 16 -14.395 4.205 2.037 1.00 0.00 N ATOM 211 CA CYS A 16 -12.957 4.498 2.195 1.00 0.00 C ATOM 212 C CYS A 16 -12.598 4.940 3.622 1.00 0.00 C ATOM 213 O CYS A 16 -13.254 5.808 4.195 1.00 0.00 O ATOM 214 CB CYS A 16 -12.544 5.602 1.220 1.00 0.00 C ATOM 215 SG CYS A 16 -10.747 5.574 1.006 1.00 0.00 S ATOM 0 H CYS A 16 -14.816 4.621 1.206 1.00 0.00 H new ATOM 0 HA CYS A 16 -12.420 3.573 1.985 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -13.038 5.457 0.259 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -12.861 6.574 1.598 1.00 0.00 H new ATOM 220 N SER A 17 -11.547 4.326 4.178 1.00 0.00 N ATOM 221 CA SER A 17 -11.098 4.652 5.536 1.00 0.00 C ATOM 222 C SER A 17 -10.666 6.124 5.633 1.00 0.00 C ATOM 223 O SER A 17 -10.848 6.759 6.673 1.00 0.00 O ATOM 224 CB SER A 17 -9.953 3.717 5.954 1.00 0.00 C ATOM 225 OG SER A 17 -10.407 2.879 7.010 1.00 0.00 O ATOM 0 H SER A 17 -10.995 3.606 3.712 1.00 0.00 H new ATOM 0 HA SER A 17 -11.933 4.505 6.221 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.630 3.113 5.106 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.090 4.299 6.278 1.00 0.00 H new ATOM 0 HG SER A 17 -9.684 2.277 7.283 1.00 0.00 H new ATOM 231 N THR A 18 -10.122 6.664 4.535 1.00 0.00 N ATOM 232 CA THR A 18 -9.705 8.070 4.512 1.00 0.00 C ATOM 233 C THR A 18 -10.923 9.013 4.477 1.00 0.00 C ATOM 234 O THR A 18 -10.779 10.211 4.726 1.00 0.00 O ATOM 235 CB THR A 18 -8.814 8.357 3.295 1.00 0.00 C ATOM 236 OG1 THR A 18 -9.533 8.078 2.104 1.00 0.00 O ATOM 237 CG2 THR A 18 -7.550 7.492 3.348 1.00 0.00 C ATOM 0 H THR A 18 -9.962 6.157 3.664 1.00 0.00 H new ATOM 0 HA THR A 18 -9.140 8.252 5.426 1.00 0.00 H new ATOM 0 HB THR A 18 -8.523 9.407 3.308 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.707 7.115 2.045 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.927 7.705 2.480 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.993 7.716 4.258 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.830 6.438 3.344 1.00 0.00 H new ATOM 245 N GLY A 19 -12.120 8.473 4.184 1.00 0.00 N ATOM 246 CA GLY A 19 -13.337 9.281 4.142 1.00 0.00 C ATOM 247 C GLY A 19 -13.394 10.150 2.887 1.00 0.00 C ATOM 248 O GLY A 19 -13.779 11.319 2.963 1.00 0.00 O ATOM 0 H GLY A 19 -12.263 7.485 3.975 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -14.209 8.628 4.172 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -13.383 9.916 5.027 1.00 0.00 H new ATOM 252 N CYS A 20 -13.019 9.578 1.736 1.00 0.00 N ATOM 253 CA CYS A 20 -13.045 10.334 0.480 1.00 0.00 C ATOM 254 C CYS A 20 -14.466 10.406 -0.120 1.00 0.00 C ATOM 255 O CYS A 20 -14.722 11.240 -0.987 1.00 0.00 O ATOM 256 CB CYS A 20 -12.044 9.742 -0.538 1.00 0.00 C ATOM 257 SG CYS A 20 -12.487 8.038 -0.964 1.00 0.00 S ATOM 0 H CYS A 20 -12.700 8.613 1.649 1.00 0.00 H new ATOM 0 HA CYS A 20 -12.740 11.355 0.708 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -12.031 10.355 -1.439 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -11.037 9.767 -0.121 1.00 0.00 H new ATOM 262 N GLY A 21 -15.387 9.544 0.351 1.00 0.00 N ATOM 263 CA GLY A 21 -16.769 9.547 -0.147 1.00 0.00 C ATOM 264 C GLY A 21 -17.008 8.521 -1.270 1.00 0.00 C ATOM 265 O GLY A 21 -18.110 8.455 -1.820 1.00 0.00 O ATOM 0 H GLY A 21 -15.199 8.844 1.069 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -17.447 9.337 0.680 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -17.014 10.543 -0.515 1.00 0.00 H new ATOM 269 N PHE A 22 -15.984 7.734 -1.611 1.00 0.00 N ATOM 270 CA PHE A 22 -16.091 6.727 -2.663 1.00 0.00 C ATOM 271 C PHE A 22 -16.234 5.333 -2.037 1.00 0.00 C ATOM 272 O PHE A 22 -16.454 5.216 -0.830 1.00 0.00 O ATOM 273 CB PHE A 22 -14.844 6.802 -3.562 1.00 0.00 C ATOM 274 CG PHE A 22 -14.898 8.056 -4.404 1.00 0.00 C ATOM 275 CD1 PHE A 22 -14.694 9.310 -3.815 1.00 0.00 C ATOM 276 CD2 PHE A 22 -15.149 7.962 -5.780 1.00 0.00 C ATOM 277 CE1 PHE A 22 -14.742 10.469 -4.599 1.00 0.00 C ATOM 278 CE2 PHE A 22 -15.196 9.120 -6.565 1.00 0.00 C ATOM 279 CZ PHE A 22 -14.991 10.373 -5.975 1.00 0.00 C ATOM 0 H PHE A 22 -15.066 7.778 -1.168 1.00 0.00 H new ATOM 0 HA PHE A 22 -16.975 6.917 -3.272 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -13.942 6.802 -2.950 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -14.793 5.923 -4.204 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -14.499 9.383 -2.755 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -15.306 6.995 -6.235 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -14.587 11.436 -4.144 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -15.390 9.047 -7.625 1.00 0.00 H new ATOM 0 HZ PHE A 22 -15.025 11.267 -6.581 1.00 0.00 H new ATOM 289 N TYR A 23 -16.099 4.283 -2.852 1.00 0.00 N ATOM 290 CA TYR A 23 -16.208 2.911 -2.355 1.00 0.00 C ATOM 291 C TYR A 23 -14.821 2.307 -2.121 1.00 0.00 C ATOM 292 O TYR A 23 -13.895 2.557 -2.897 1.00 0.00 O ATOM 293 CB TYR A 23 -16.994 2.063 -3.360 1.00 0.00 C ATOM 294 CG TYR A 23 -17.666 0.911 -2.646 1.00 0.00 C ATOM 295 CD1 TYR A 23 -18.586 1.162 -1.618 1.00 0.00 C ATOM 296 CD2 TYR A 23 -17.372 -0.405 -3.016 1.00 0.00 C ATOM 297 CE1 TYR A 23 -19.208 0.098 -0.961 1.00 0.00 C ATOM 298 CE2 TYR A 23 -17.997 -1.470 -2.359 1.00 0.00 C ATOM 299 CZ TYR A 23 -18.914 -1.219 -1.331 1.00 0.00 C ATOM 300 OH TYR A 23 -19.528 -2.269 -0.683 1.00 0.00 O ATOM 0 H TYR A 23 -15.915 4.357 -3.853 1.00 0.00 H new ATOM 0 HA TYR A 23 -16.737 2.923 -1.402 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -17.742 2.677 -3.861 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -16.324 1.683 -4.131 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -18.814 2.179 -1.334 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -16.664 -0.599 -3.808 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -19.915 0.292 -0.168 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -17.772 -2.487 -2.645 1.00 0.00 H new ATOM 0 HH TYR A 23 -19.214 -3.116 -1.062 1.00 0.00 H new ATOM 310 N GLY A 24 -14.683 1.516 -1.048 1.00 0.00 N ATOM 311 CA GLY A 24 -13.397 0.888 -0.723 1.00 0.00 C ATOM 312 C GLY A 24 -13.427 -0.619 -0.992 1.00 0.00 C ATOM 313 O GLY A 24 -14.496 -1.204 -1.161 1.00 0.00 O ATOM 0 H GLY A 24 -15.438 1.298 -0.397 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.606 1.349 -1.314 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -13.157 1.067 0.325 1.00 0.00 H new ATOM 317 N ASN A 25 -12.238 -1.236 -1.040 1.00 0.00 N ATOM 318 CA ASN A 25 -12.120 -2.675 -1.302 1.00 0.00 C ATOM 319 C ASN A 25 -11.447 -3.401 -0.122 1.00 0.00 C ATOM 320 O ASN A 25 -10.315 -3.059 0.228 1.00 0.00 O ATOM 321 CB ASN A 25 -11.261 -2.890 -2.549 1.00 0.00 C ATOM 322 CG ASN A 25 -11.533 -4.261 -3.151 1.00 0.00 C ATOM 323 OD1 ASN A 25 -11.548 -5.262 -2.437 1.00 0.00 O ATOM 324 ND2 ASN A 25 -11.751 -4.365 -4.433 1.00 0.00 N ATOM 0 H ASN A 25 -11.346 -0.761 -0.901 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.123 -3.078 -1.443 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.475 -2.114 -3.284 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.206 -2.802 -2.291 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.935 -5.279 -4.847 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.738 -3.532 -5.022 1.00 0.00 H new ATOM 331 N PRO A 26 -12.079 -4.399 0.486 1.00 0.00 N ATOM 332 CA PRO A 26 -11.459 -5.148 1.619 1.00 0.00 C ATOM 333 C PRO A 26 -10.243 -5.983 1.191 1.00 0.00 C ATOM 334 O PRO A 26 -9.438 -6.372 2.038 1.00 0.00 O ATOM 335 CB PRO A 26 -12.577 -6.037 2.172 1.00 0.00 C ATOM 336 CG PRO A 26 -13.838 -5.616 1.482 1.00 0.00 C ATOM 337 CD PRO A 26 -13.428 -4.910 0.190 1.00 0.00 C ATOM 0 HA PRO A 26 -11.068 -4.459 2.368 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.365 -7.089 1.983 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -12.668 -5.919 3.252 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -14.466 -6.480 1.266 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -14.421 -4.949 2.117 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -13.420 -5.597 -0.656 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -14.116 -4.103 -0.061 1.00 0.00 H new ATOM 345 N ARG A 27 -10.086 -6.221 -0.120 1.00 0.00 N ATOM 346 CA ARG A 27 -8.928 -6.967 -0.620 1.00 0.00 C ATOM 347 C ARG A 27 -7.703 -6.050 -0.613 1.00 0.00 C ATOM 348 O ARG A 27 -6.590 -6.488 -0.317 1.00 0.00 O ATOM 349 CB ARG A 27 -9.185 -7.463 -2.048 1.00 0.00 C ATOM 350 CG ARG A 27 -9.909 -8.812 -2.009 1.00 0.00 C ATOM 351 CD ARG A 27 -11.375 -8.602 -1.626 1.00 0.00 C ATOM 352 NE ARG A 27 -12.200 -9.695 -2.153 1.00 0.00 N ATOM 353 CZ ARG A 27 -13.546 -9.662 -2.141 1.00 0.00 C ATOM 354 NH1 ARG A 27 -14.208 -8.672 -1.581 1.00 0.00 N ATOM 355 NH2 ARG A 27 -14.211 -10.648 -2.680 1.00 0.00 N ATOM 0 H ARG A 27 -10.737 -5.912 -0.841 1.00 0.00 H new ATOM 0 HA ARG A 27 -8.755 -7.830 0.024 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -9.785 -6.734 -2.593 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.241 -7.563 -2.583 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.844 -9.298 -2.982 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.427 -9.473 -1.289 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -11.471 -8.555 -0.541 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -11.728 -7.649 -2.019 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.735 -10.514 -2.545 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -13.701 -7.904 -1.141 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -15.228 -8.673 -1.587 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -13.711 -11.430 -3.103 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -15.231 -10.636 -2.678 1.00 0.00 H new ATOM 369 N THR A 28 -7.933 -4.761 -0.909 1.00 0.00 N ATOM 370 CA THR A 28 -6.859 -3.776 -0.897 1.00 0.00 C ATOM 371 C THR A 28 -6.471 -3.512 0.570 1.00 0.00 C ATOM 372 O THR A 28 -6.721 -4.365 1.425 1.00 0.00 O ATOM 373 CB THR A 28 -7.312 -2.477 -1.610 1.00 0.00 C ATOM 374 OG1 THR A 28 -8.351 -1.851 -0.863 1.00 0.00 O ATOM 375 CG2 THR A 28 -7.805 -2.793 -3.029 1.00 0.00 C ATOM 0 H THR A 28 -8.849 -4.386 -1.157 1.00 0.00 H new ATOM 0 HA THR A 28 -5.990 -4.149 -1.438 1.00 0.00 H new ATOM 0 HB THR A 28 -6.462 -1.799 -1.677 1.00 0.00 H new ATOM 0 HG1 THR A 28 -8.903 -2.537 -0.432 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.120 -1.871 -3.518 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.998 -3.250 -3.601 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.648 -3.482 -2.976 1.00 0.00 H new ATOM 383 N ASN A 29 -5.876 -2.349 0.869 1.00 0.00 N ATOM 384 CA ASN A 29 -5.490 -2.028 2.245 1.00 0.00 C ATOM 385 C ASN A 29 -6.601 -1.279 2.997 1.00 0.00 C ATOM 386 O ASN A 29 -6.316 -0.527 3.932 1.00 0.00 O ATOM 387 CB ASN A 29 -4.199 -1.201 2.247 1.00 0.00 C ATOM 388 CG ASN A 29 -3.038 -2.011 1.662 1.00 0.00 C ATOM 389 OD1 ASN A 29 -3.246 -3.029 0.997 1.00 0.00 O ATOM 390 ND2 ASN A 29 -1.816 -1.608 1.870 1.00 0.00 N ATOM 0 H ASN A 29 -5.655 -1.625 0.185 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.322 -2.969 2.768 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.343 -0.290 1.666 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.959 -0.894 3.265 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.033 -2.134 1.483 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.643 -0.766 2.420 1.00 0.00 H new ATOM 397 N GLY A 30 -7.865 -1.486 2.595 1.00 0.00 N ATOM 398 CA GLY A 30 -8.991 -0.821 3.249 1.00 0.00 C ATOM 399 C GLY A 30 -9.326 0.525 2.594 1.00 0.00 C ATOM 400 O GLY A 30 -10.129 1.289 3.138 1.00 0.00 O ATOM 0 H GLY A 30 -8.126 -2.104 1.827 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.866 -1.470 3.211 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -8.756 -0.663 4.302 1.00 0.00 H new ATOM 404 N MET A 31 -8.703 0.832 1.442 1.00 0.00 N ATOM 405 CA MET A 31 -8.947 2.103 0.758 1.00 0.00 C ATOM 406 C MET A 31 -9.370 1.880 -0.699 1.00 0.00 C ATOM 407 O MET A 31 -9.241 0.778 -1.236 1.00 0.00 O ATOM 408 CB MET A 31 -7.680 2.957 0.815 1.00 0.00 C ATOM 409 CG MET A 31 -7.536 3.564 2.215 1.00 0.00 C ATOM 410 SD MET A 31 -6.772 2.362 3.338 1.00 0.00 S ATOM 411 CE MET A 31 -5.638 3.490 4.188 1.00 0.00 C ATOM 0 H MET A 31 -8.034 0.221 0.973 1.00 0.00 H new ATOM 0 HA MET A 31 -9.763 2.619 1.263 1.00 0.00 H new ATOM 0 HB2 MET A 31 -6.807 2.348 0.579 1.00 0.00 H new ATOM 0 HB3 MET A 31 -7.728 3.748 0.067 1.00 0.00 H new ATOM 0 HG2 MET A 31 -6.928 4.467 2.168 1.00 0.00 H new ATOM 0 HG3 MET A 31 -8.514 3.858 2.595 1.00 0.00 H new ATOM 0 HE1 MET A 31 -4.631 3.073 4.173 1.00 0.00 H new ATOM 0 HE2 MET A 31 -5.638 4.456 3.682 1.00 0.00 H new ATOM 0 HE3 MET A 31 -5.961 3.621 5.221 1.00 0.00 H new ATOM 421 N CYS A 32 -9.898 2.939 -1.317 1.00 0.00 N ATOM 422 CA CYS A 32 -10.370 2.876 -2.698 1.00 0.00 C ATOM 423 C CYS A 32 -9.182 2.817 -3.679 1.00 0.00 C ATOM 424 O CYS A 32 -8.101 2.380 -3.302 1.00 0.00 O ATOM 425 CB CYS A 32 -11.315 4.077 -2.967 1.00 0.00 C ATOM 426 SG CYS A 32 -10.407 5.651 -2.934 1.00 0.00 S ATOM 0 H CYS A 32 -10.009 3.853 -0.879 1.00 0.00 H new ATOM 0 HA CYS A 32 -10.940 1.961 -2.858 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -11.797 3.953 -3.937 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -12.106 4.095 -2.217 1.00 0.00 H new ATOM 431 N SER A 33 -9.389 3.231 -4.933 1.00 0.00 N ATOM 432 CA SER A 33 -8.322 3.190 -5.934 1.00 0.00 C ATOM 433 C SER A 33 -7.305 4.325 -5.740 1.00 0.00 C ATOM 434 O SER A 33 -6.097 4.080 -5.721 1.00 0.00 O ATOM 435 CB SER A 33 -8.925 3.255 -7.347 1.00 0.00 C ATOM 436 OG SER A 33 -10.234 3.821 -7.297 1.00 0.00 O ATOM 0 H SER A 33 -10.278 3.595 -5.276 1.00 0.00 H new ATOM 0 HA SER A 33 -7.788 2.248 -5.807 1.00 0.00 H new ATOM 0 HB2 SER A 33 -8.286 3.854 -7.996 1.00 0.00 H new ATOM 0 HB3 SER A 33 -8.969 2.255 -7.778 1.00 0.00 H new ATOM 0 HG SER A 33 -10.608 3.860 -8.202 1.00 0.00 H new ATOM 442 N VAL A 34 -7.796 5.560 -5.639 1.00 0.00 N ATOM 443 CA VAL A 34 -6.915 6.736 -5.495 1.00 0.00 C ATOM 444 C VAL A 34 -6.185 6.760 -4.147 1.00 0.00 C ATOM 445 O VAL A 34 -4.955 6.840 -4.103 1.00 0.00 O ATOM 446 CB VAL A 34 -7.717 8.051 -5.628 1.00 0.00 C ATOM 447 CG1 VAL A 34 -6.751 9.203 -5.902 1.00 0.00 C ATOM 448 CG2 VAL A 34 -8.732 7.980 -6.783 1.00 0.00 C ATOM 0 H VAL A 34 -8.792 5.779 -5.653 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.179 6.656 -6.295 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.260 8.209 -4.696 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.311 10.133 -5.997 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.043 9.288 -5.077 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.208 9.011 -6.828 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -9.277 8.922 -6.846 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -8.205 7.802 -7.720 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -9.434 7.166 -6.601 1.00 0.00 H new ATOM 458 N CYS A 35 -6.949 6.723 -3.053 1.00 0.00 N ATOM 459 CA CYS A 35 -6.383 6.778 -1.696 1.00 0.00 C ATOM 460 C CYS A 35 -5.394 5.641 -1.423 1.00 0.00 C ATOM 461 O CYS A 35 -4.387 5.840 -0.741 1.00 0.00 O ATOM 462 CB CYS A 35 -7.507 6.700 -0.654 1.00 0.00 C ATOM 463 SG CYS A 35 -8.656 8.088 -0.856 1.00 0.00 S ATOM 0 H CYS A 35 -7.966 6.655 -3.077 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.846 7.724 -1.622 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -8.044 5.757 -0.759 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.082 6.715 0.350 1.00 0.00 H new ATOM 468 N TYR A 36 -5.697 4.446 -1.938 1.00 0.00 N ATOM 469 CA TYR A 36 -4.839 3.271 -1.725 1.00 0.00 C ATOM 470 C TYR A 36 -3.404 3.519 -2.214 1.00 0.00 C ATOM 471 O TYR A 36 -2.442 3.103 -1.567 1.00 0.00 O ATOM 472 CB TYR A 36 -5.465 2.048 -2.437 1.00 0.00 C ATOM 473 CG TYR A 36 -4.585 0.802 -2.383 1.00 0.00 C ATOM 474 CD1 TYR A 36 -3.734 0.553 -1.292 1.00 0.00 C ATOM 475 CD2 TYR A 36 -4.637 -0.110 -3.441 1.00 0.00 C ATOM 476 CE1 TYR A 36 -2.947 -0.602 -1.264 1.00 0.00 C ATOM 477 CE2 TYR A 36 -3.851 -1.265 -3.414 1.00 0.00 C ATOM 478 CZ TYR A 36 -3.005 -1.514 -2.327 1.00 0.00 C ATOM 479 OH TYR A 36 -2.230 -2.658 -2.302 1.00 0.00 O ATOM 0 H TYR A 36 -6.526 4.264 -2.504 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.777 3.074 -0.655 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -6.429 1.824 -1.979 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.659 2.303 -3.479 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.688 1.256 -0.473 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -5.287 0.079 -4.282 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.295 -0.792 -0.424 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -3.896 -1.967 -4.233 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.392 -3.181 -3.115 1.00 0.00 H new ATOM 489 N LYS A 37 -3.283 4.197 -3.347 1.00 0.00 N ATOM 490 CA LYS A 37 -1.973 4.497 -3.913 1.00 0.00 C ATOM 491 C LYS A 37 -1.311 5.628 -3.133 1.00 0.00 C ATOM 492 O LYS A 37 -0.122 5.562 -2.815 1.00 0.00 O ATOM 493 CB LYS A 37 -2.132 4.893 -5.384 1.00 0.00 C ATOM 494 CG LYS A 37 -0.772 4.834 -6.086 1.00 0.00 C ATOM 495 CD LYS A 37 -0.771 5.788 -7.287 1.00 0.00 C ATOM 496 CE LYS A 37 -0.288 7.172 -6.843 1.00 0.00 C ATOM 497 NZ LYS A 37 -0.722 8.200 -7.834 1.00 0.00 N ATOM 0 H LYS A 37 -4.071 4.549 -3.891 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.340 3.612 -3.845 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.836 4.222 -5.877 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.546 5.899 -5.457 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.020 5.109 -5.390 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.566 3.816 -6.417 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.122 5.400 -8.072 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.774 5.859 -7.708 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.691 7.410 -5.859 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.798 7.177 -6.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.392 9.138 -7.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.317 7.977 -8.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -1.760 8.203 -7.899 1.00 0.00 H new ATOM 511 N GLU A 38 -2.089 6.674 -2.847 1.00 0.00 N ATOM 512 CA GLU A 38 -1.588 7.847 -2.120 1.00 0.00 C ATOM 513 C GLU A 38 -0.950 7.490 -0.772 1.00 0.00 C ATOM 514 O GLU A 38 0.058 8.090 -0.395 1.00 0.00 O ATOM 515 CB GLU A 38 -2.731 8.841 -1.886 1.00 0.00 C ATOM 516 CG GLU A 38 -2.977 9.647 -3.164 1.00 0.00 C ATOM 517 CD GLU A 38 -2.018 10.833 -3.225 1.00 0.00 C ATOM 518 OE1 GLU A 38 -2.008 11.611 -2.283 1.00 0.00 O ATOM 519 OE2 GLU A 38 -1.306 10.944 -4.209 1.00 0.00 O ATOM 0 H GLU A 38 -3.073 6.734 -3.108 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.811 8.291 -2.742 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.638 8.308 -1.599 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.482 9.511 -1.063 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.838 9.011 -4.038 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.008 10.000 -3.188 1.00 0.00 H new ATOM 526 N HIS A 39 -1.534 6.527 -0.046 1.00 0.00 N ATOM 527 CA HIS A 39 -0.974 6.144 1.261 1.00 0.00 C ATOM 528 C HIS A 39 0.142 5.101 1.105 1.00 0.00 C ATOM 529 O HIS A 39 1.095 5.084 1.887 1.00 0.00 O ATOM 530 CB HIS A 39 -2.083 5.691 2.250 1.00 0.00 C ATOM 531 CG HIS A 39 -2.547 4.270 2.023 1.00 0.00 C ATOM 532 ND1 HIS A 39 -1.901 3.060 2.119 1.00 0.00 N flip ATOM 533 CD2 HIS A 39 -3.862 3.967 1.715 1.00 0.00 C flip ATOM 534 CE1 HIS A 39 -2.799 2.026 1.879 1.00 0.00 C flip ATOM 535 NE2 HIS A 39 -3.965 2.628 1.640 1.00 0.00 N flip ATOM 0 H HIS A 39 -2.368 6.012 -0.328 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.516 7.030 1.700 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.710 5.785 3.270 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.937 6.363 2.159 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -4.661 4.677 1.562 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -2.596 0.965 1.885 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -4.831 2.133 1.426 1.00 0.00 H new ATOM 544 N LEU A 40 0.015 4.242 0.090 1.00 0.00 N ATOM 545 CA LEU A 40 1.017 3.202 -0.170 1.00 0.00 C ATOM 546 C LEU A 40 2.393 3.808 -0.484 1.00 0.00 C ATOM 547 O LEU A 40 3.422 3.196 -0.194 1.00 0.00 O ATOM 548 CB LEU A 40 0.563 2.333 -1.352 1.00 0.00 C ATOM 549 CG LEU A 40 1.457 1.095 -1.479 1.00 0.00 C ATOM 550 CD1 LEU A 40 1.229 0.161 -0.289 1.00 0.00 C ATOM 551 CD2 LEU A 40 1.116 0.357 -2.776 1.00 0.00 C ATOM 0 H LEU A 40 -0.768 4.245 -0.563 1.00 0.00 H new ATOM 0 HA LEU A 40 1.110 2.595 0.730 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.474 2.028 -1.210 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.601 2.913 -2.274 1.00 0.00 H new ATOM 0 HG LEU A 40 2.501 1.406 -1.494 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.868 -0.716 -0.387 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.471 0.684 0.636 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.185 -0.152 -0.267 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.750 -0.525 -2.870 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.070 0.051 -2.756 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.285 1.018 -3.626 1.00 0.00 H new ATOM 563 N GLN A 41 2.403 5.007 -1.081 1.00 0.00 N ATOM 564 CA GLN A 41 3.664 5.681 -1.438 1.00 0.00 C ATOM 565 C GLN A 41 4.564 5.860 -0.209 1.00 0.00 C ATOM 566 O GLN A 41 5.787 5.734 -0.300 1.00 0.00 O ATOM 567 CB GLN A 41 3.373 7.047 -2.061 1.00 0.00 C ATOM 568 CG GLN A 41 4.593 7.509 -2.861 1.00 0.00 C ATOM 569 CD GLN A 41 4.531 9.017 -3.069 1.00 0.00 C ATOM 570 OE1 GLN A 41 4.661 9.782 -2.113 1.00 0.00 O ATOM 571 NE2 GLN A 41 4.331 9.493 -4.268 1.00 0.00 N ATOM 0 H GLN A 41 1.562 5.529 -1.326 1.00 0.00 H new ATOM 0 HA GLN A 41 4.186 5.053 -2.161 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.500 6.984 -2.711 1.00 0.00 H new ATOM 0 HB3 GLN A 41 3.139 7.772 -1.282 1.00 0.00 H new ATOM 0 HG2 GLN A 41 5.508 7.243 -2.333 1.00 0.00 H new ATOM 0 HG3 GLN A 41 4.622 7.000 -3.825 1.00 0.00 H new ATOM 0 HE21 GLN A 41 4.224 8.857 -5.058 1.00 0.00 H new ATOM 0 HE22 GLN A 41 4.282 10.501 -4.415 1.00 0.00 H new ATOM 580 N ARG A 42 3.942 6.153 0.932 1.00 0.00 N ATOM 581 CA ARG A 42 4.677 6.348 2.183 1.00 0.00 C ATOM 582 C ARG A 42 5.072 5.008 2.820 1.00 0.00 C ATOM 583 O ARG A 42 6.077 4.933 3.533 1.00 0.00 O ATOM 584 CB ARG A 42 3.828 7.154 3.168 1.00 0.00 C ATOM 585 CG ARG A 42 3.713 8.604 2.687 1.00 0.00 C ATOM 586 CD ARG A 42 5.016 9.357 2.978 1.00 0.00 C ATOM 587 NE ARG A 42 5.158 9.593 4.418 1.00 0.00 N ATOM 588 CZ ARG A 42 4.628 10.661 5.045 1.00 0.00 C ATOM 589 NH1 ARG A 42 3.909 11.561 4.408 1.00 0.00 N ATOM 590 NH2 ARG A 42 4.826 10.803 6.324 1.00 0.00 N ATOM 0 H ARG A 42 2.931 6.261 1.017 1.00 0.00 H new ATOM 0 HA ARG A 42 5.590 6.895 1.950 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.836 6.710 3.255 1.00 0.00 H new ATOM 0 HB3 ARG A 42 4.279 7.125 4.160 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.502 8.626 1.618 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.879 9.097 3.187 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.866 8.781 2.612 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.021 10.308 2.445 1.00 0.00 H new ATOM 0 HE ARG A 42 5.683 8.916 4.972 1.00 0.00 H new ATOM 0 HH11 ARG A 42 3.738 11.462 3.407 1.00 0.00 H new ATOM 0 HH12 ARG A 42 3.523 12.357 4.915 1.00 0.00 H new ATOM 0 HH21 ARG A 42 5.375 10.112 6.835 1.00 0.00 H new ATOM 0 HH22 ARG A 42 4.432 11.606 6.815 1.00 0.00 H new ATOM 604 N GLN A 43 4.280 3.961 2.563 1.00 0.00 N ATOM 605 CA GLN A 43 4.562 2.637 3.125 1.00 0.00 C ATOM 606 C GLN A 43 5.627 1.898 2.310 1.00 0.00 C ATOM 607 O GLN A 43 6.408 1.122 2.867 1.00 0.00 O ATOM 608 CB GLN A 43 3.279 1.799 3.175 1.00 0.00 C ATOM 609 CG GLN A 43 2.469 2.165 4.425 1.00 0.00 C ATOM 610 CD GLN A 43 1.588 0.990 4.846 1.00 0.00 C ATOM 611 OE1 GLN A 43 2.052 -0.148 4.894 1.00 0.00 O ATOM 612 NE2 GLN A 43 0.338 1.202 5.152 1.00 0.00 N ATOM 0 H GLN A 43 3.447 4.004 1.976 1.00 0.00 H new ATOM 0 HA GLN A 43 4.944 2.781 4.136 1.00 0.00 H new ATOM 0 HB2 GLN A 43 2.683 1.976 2.280 1.00 0.00 H new ATOM 0 HB3 GLN A 43 3.527 0.738 3.189 1.00 0.00 H new ATOM 0 HG2 GLN A 43 3.143 2.433 5.238 1.00 0.00 H new ATOM 0 HG3 GLN A 43 1.850 3.039 4.223 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -0.044 2.147 5.111 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -0.258 0.423 5.432 1.00 0.00 H new ATOM 621 N GLN A 44 5.652 2.136 0.996 1.00 0.00 N ATOM 622 CA GLN A 44 6.629 1.476 0.123 1.00 0.00 C ATOM 623 C GLN A 44 8.036 2.070 0.295 1.00 0.00 C ATOM 624 O GLN A 44 9.032 1.394 0.029 1.00 0.00 O ATOM 625 CB GLN A 44 6.187 1.569 -1.350 1.00 0.00 C ATOM 626 CG GLN A 44 6.136 3.030 -1.815 1.00 0.00 C ATOM 627 CD GLN A 44 5.719 3.095 -3.279 1.00 0.00 C ATOM 628 OE1 GLN A 44 4.567 2.815 -3.611 1.00 0.00 O ATOM 629 NE2 GLN A 44 6.594 3.450 -4.180 1.00 0.00 N ATOM 0 H GLN A 44 5.016 2.773 0.517 1.00 0.00 H new ATOM 0 HA GLN A 44 6.673 0.427 0.414 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.879 1.007 -1.978 1.00 0.00 H new ATOM 0 HB3 GLN A 44 5.205 1.111 -1.469 1.00 0.00 H new ATOM 0 HG2 GLN A 44 5.431 3.591 -1.202 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.113 3.496 -1.685 1.00 0.00 H new ATOM 0 HE21 GLN A 44 7.548 3.681 -3.902 1.00 0.00 H new ATOM 0 HE22 GLN A 44 6.324 3.496 -5.163 1.00 0.00 H new ATOM 638 N ASN A 45 8.109 3.334 0.731 1.00 0.00 N ATOM 639 CA ASN A 45 9.397 4.008 0.925 1.00 0.00 C ATOM 640 C ASN A 45 10.227 3.301 1.999 1.00 0.00 C ATOM 641 O ASN A 45 11.447 3.169 1.864 1.00 0.00 O ATOM 642 CB ASN A 45 9.159 5.471 1.333 1.00 0.00 C ATOM 643 CG ASN A 45 10.290 6.358 0.822 1.00 0.00 C ATOM 644 OD1 ASN A 45 10.092 7.144 -0.103 1.00 0.00 O ATOM 645 ND2 ASN A 45 11.470 6.275 1.370 1.00 0.00 N ATOM 0 H ASN A 45 7.295 3.907 0.955 1.00 0.00 H new ATOM 0 HA ASN A 45 9.949 3.974 -0.014 1.00 0.00 H new ATOM 0 HB2 ASN A 45 8.207 5.817 0.930 1.00 0.00 H new ATOM 0 HB3 ASN A 45 9.092 5.546 2.418 1.00 0.00 H new ATOM 0 HD21 ASN A 45 12.232 6.863 1.032 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.631 5.622 2.137 1.00 0.00 H new ATOM 652 N SER A 46 9.554 2.844 3.057 1.00 0.00 N ATOM 653 CA SER A 46 10.227 2.142 4.146 1.00 0.00 C ATOM 654 C SER A 46 10.100 0.634 3.952 1.00 0.00 C ATOM 655 O SER A 46 11.072 -0.106 4.120 1.00 0.00 O ATOM 656 CB SER A 46 9.609 2.535 5.488 1.00 0.00 C ATOM 657 OG SER A 46 8.224 2.213 5.478 1.00 0.00 O ATOM 0 H SER A 46 8.547 2.948 3.181 1.00 0.00 H new ATOM 0 HA SER A 46 11.281 2.420 4.141 1.00 0.00 H new ATOM 0 HB2 SER A 46 10.111 2.010 6.301 1.00 0.00 H new ATOM 0 HB3 SER A 46 9.745 3.602 5.666 1.00 0.00 H new ATOM 0 HG SER A 46 7.824 2.462 6.337 1.00 0.00 H new ATOM 663 N GLY A 47 8.890 0.187 3.605 1.00 0.00 N ATOM 664 CA GLY A 47 8.633 -1.235 3.393 1.00 0.00 C ATOM 665 C GLY A 47 8.729 -1.997 4.712 1.00 0.00 C ATOM 666 O GLY A 47 9.332 -3.071 4.775 1.00 0.00 O ATOM 0 H GLY A 47 8.078 0.788 3.466 1.00 0.00 H new ATOM 0 HA2 GLY A 47 7.643 -1.371 2.959 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.352 -1.638 2.680 1.00 0.00 H new ATOM 670 N ARG A 48 8.141 -1.424 5.764 1.00 0.00 N ATOM 671 CA ARG A 48 8.174 -2.040 7.089 1.00 0.00 C ATOM 672 C ARG A 48 7.208 -3.218 7.184 1.00 0.00 C ATOM 673 O ARG A 48 6.103 -3.175 6.638 1.00 0.00 O ATOM 674 CB ARG A 48 7.811 -1.003 8.153 1.00 0.00 C ATOM 675 CG ARG A 48 9.017 -0.100 8.414 1.00 0.00 C ATOM 676 CD ARG A 48 9.966 -0.791 9.397 1.00 0.00 C ATOM 677 NE ARG A 48 10.988 0.149 9.872 1.00 0.00 N ATOM 678 CZ ARG A 48 11.941 -0.199 10.756 1.00 0.00 C ATOM 679 NH1 ARG A 48 12.013 -1.410 11.262 1.00 0.00 N ATOM 680 NH2 ARG A 48 12.819 0.694 11.121 1.00 0.00 N ATOM 0 H ARG A 48 7.638 -0.537 5.723 1.00 0.00 H new ATOM 0 HA ARG A 48 9.185 -2.411 7.257 1.00 0.00 H new ATOM 0 HB2 ARG A 48 6.961 -0.407 7.820 1.00 0.00 H new ATOM 0 HB3 ARG A 48 7.510 -1.501 9.074 1.00 0.00 H new ATOM 0 HG2 ARG A 48 9.535 0.112 7.479 1.00 0.00 H new ATOM 0 HG3 ARG A 48 8.688 0.856 8.820 1.00 0.00 H new ATOM 0 HD2 ARG A 48 9.401 -1.181 10.243 1.00 0.00 H new ATOM 0 HD3 ARG A 48 10.444 -1.643 8.913 1.00 0.00 H new ATOM 0 HE ARG A 48 10.975 1.105 9.518 1.00 0.00 H new ATOM 0 HH11 ARG A 48 11.333 -2.119 10.987 1.00 0.00 H new ATOM 0 HH12 ARG A 48 12.748 -1.641 11.930 1.00 0.00 H new ATOM 0 HH21 ARG A 48 12.776 1.638 10.737 1.00 0.00 H new ATOM 0 HH22 ARG A 48 13.549 0.448 11.790 1.00 0.00 H new ATOM 694 N MET A 49 7.634 -4.263 7.895 1.00 0.00 N ATOM 695 CA MET A 49 6.811 -5.460 8.086 1.00 0.00 C ATOM 696 C MET A 49 6.597 -5.728 9.583 1.00 0.00 C ATOM 697 O MET A 49 6.518 -6.883 10.014 1.00 0.00 O ATOM 698 CB MET A 49 7.480 -6.676 7.417 1.00 0.00 C ATOM 699 CG MET A 49 8.916 -6.855 7.941 1.00 0.00 C ATOM 700 SD MET A 49 10.086 -5.966 6.877 1.00 0.00 S ATOM 701 CE MET A 49 11.570 -6.272 7.864 1.00 0.00 C ATOM 0 H MET A 49 8.546 -4.305 8.349 1.00 0.00 H new ATOM 0 HA MET A 49 5.839 -5.294 7.621 1.00 0.00 H new ATOM 0 HB2 MET A 49 6.898 -7.575 7.618 1.00 0.00 H new ATOM 0 HB3 MET A 49 7.495 -6.541 6.335 1.00 0.00 H new ATOM 0 HG2 MET A 49 8.987 -6.483 8.963 1.00 0.00 H new ATOM 0 HG3 MET A 49 9.171 -7.914 7.969 1.00 0.00 H new ATOM 0 HE1 MET A 49 12.429 -5.804 7.384 1.00 0.00 H new ATOM 0 HE2 MET A 49 11.437 -5.851 8.861 1.00 0.00 H new ATOM 0 HE3 MET A 49 11.739 -7.346 7.943 1.00 0.00 H new ATOM 711 N SER A 50 6.507 -4.649 10.370 1.00 0.00 N ATOM 712 CA SER A 50 6.309 -4.775 11.813 1.00 0.00 C ATOM 713 C SER A 50 5.800 -3.454 12.415 1.00 0.00 C ATOM 714 O SER A 50 6.202 -2.380 11.964 1.00 0.00 O ATOM 715 CB SER A 50 7.626 -5.157 12.486 1.00 0.00 C ATOM 716 OG SER A 50 7.379 -5.487 13.845 1.00 0.00 O ATOM 0 H SER A 50 6.568 -3.688 10.033 1.00 0.00 H new ATOM 0 HA SER A 50 5.564 -5.551 11.986 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.079 -6.004 11.971 1.00 0.00 H new ATOM 0 HB3 SER A 50 8.333 -4.330 12.423 1.00 0.00 H new ATOM 0 HG SER A 50 8.222 -5.734 14.280 1.00 0.00 H new ATOM 722 N PRO A 51 4.935 -3.504 13.424 1.00 0.00 N ATOM 723 CA PRO A 51 4.394 -2.276 14.077 1.00 0.00 C ATOM 724 C PRO A 51 5.356 -1.712 15.122 1.00 0.00 C ATOM 725 O PRO A 51 5.380 -2.173 16.265 1.00 0.00 O ATOM 726 CB PRO A 51 3.101 -2.766 14.727 1.00 0.00 C ATOM 727 CG PRO A 51 3.348 -4.201 15.060 1.00 0.00 C ATOM 728 CD PRO A 51 4.378 -4.724 14.054 1.00 0.00 C ATOM 0 HA PRO A 51 4.241 -1.461 13.370 1.00 0.00 H new ATOM 0 HB2 PRO A 51 2.867 -2.189 15.622 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.255 -2.659 14.049 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.720 -4.302 16.080 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.424 -4.775 14.999 1.00 0.00 H new ATOM 0 HD2 PRO A 51 5.156 -5.306 14.549 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.914 -5.376 13.314 1.00 0.00 H new ATOM 736 N MET A 52 6.149 -0.716 14.717 1.00 0.00 N ATOM 737 CA MET A 52 7.117 -0.093 15.621 1.00 0.00 C ATOM 738 C MET A 52 6.606 1.263 16.104 1.00 0.00 C ATOM 739 O MET A 52 6.574 1.527 17.308 1.00 0.00 O ATOM 740 CB MET A 52 8.457 0.083 14.905 1.00 0.00 C ATOM 741 CG MET A 52 9.169 -1.268 14.820 1.00 0.00 C ATOM 742 SD MET A 52 9.861 -1.686 16.442 1.00 0.00 S ATOM 743 CE MET A 52 8.878 -3.176 16.748 1.00 0.00 C ATOM 0 H MET A 52 6.140 -0.326 13.774 1.00 0.00 H new ATOM 0 HA MET A 52 7.252 -0.742 16.486 1.00 0.00 H new ATOM 0 HB2 MET A 52 8.297 0.486 13.905 1.00 0.00 H new ATOM 0 HB3 MET A 52 9.077 0.800 15.442 1.00 0.00 H new ATOM 0 HG2 MET A 52 8.470 -2.041 14.500 1.00 0.00 H new ATOM 0 HG3 MET A 52 9.962 -1.227 14.073 1.00 0.00 H new ATOM 0 HE1 MET A 52 8.920 -3.428 17.808 1.00 0.00 H new ATOM 0 HE2 MET A 52 7.843 -2.995 16.458 1.00 0.00 H new ATOM 0 HE3 MET A 52 9.279 -4.003 16.162 1.00 0.00 H new ATOM 753 N GLY A 53 6.206 2.115 15.158 1.00 0.00 N ATOM 754 CA GLY A 53 5.691 3.440 15.495 1.00 0.00 C ATOM 755 C GLY A 53 6.815 4.380 15.924 1.00 0.00 C ATOM 756 O GLY A 53 6.627 5.213 16.813 1.00 0.00 O ATOM 0 H GLY A 53 6.229 1.911 14.159 1.00 0.00 H new ATOM 0 HA2 GLY A 53 5.171 3.860 14.634 1.00 0.00 H new ATOM 0 HA3 GLY A 53 4.959 3.354 16.298 1.00 0.00 H new ATOM 760 N THR A 54 7.977 4.243 15.284 1.00 0.00 N ATOM 761 CA THR A 54 9.128 5.088 15.602 1.00 0.00 C ATOM 762 C THR A 54 9.204 6.268 14.637 1.00 0.00 C ATOM 763 O THR A 54 9.350 6.079 13.427 1.00 0.00 O ATOM 764 CB THR A 54 10.420 4.271 15.517 1.00 0.00 C ATOM 765 OG1 THR A 54 10.223 3.011 16.144 1.00 0.00 O ATOM 766 CG2 THR A 54 11.551 5.022 16.222 1.00 0.00 C ATOM 0 H THR A 54 8.145 3.559 14.546 1.00 0.00 H new ATOM 0 HA THR A 54 9.008 5.467 16.617 1.00 0.00 H new ATOM 0 HB THR A 54 10.686 4.120 14.471 1.00 0.00 H new ATOM 0 HG1 THR A 54 11.048 2.486 16.089 1.00 0.00 H new ATOM 0 HG21 THR A 54 12.469 4.438 16.160 1.00 0.00 H new ATOM 0 HG22 THR A 54 11.702 5.988 15.740 1.00 0.00 H new ATOM 0 HG23 THR A 54 11.289 5.176 17.269 1.00 0.00 H new ATOM 774 N ALA A 55 9.100 7.484 15.180 1.00 0.00 N ATOM 775 CA ALA A 55 9.155 8.692 14.361 1.00 0.00 C ATOM 776 C ALA A 55 10.595 9.182 14.225 1.00 0.00 C ATOM 777 O ALA A 55 11.145 9.774 15.156 1.00 0.00 O ATOM 778 CB ALA A 55 8.299 9.791 14.995 1.00 0.00 C ATOM 0 H ALA A 55 8.978 7.655 16.178 1.00 0.00 H new ATOM 0 HA ALA A 55 8.768 8.455 13.370 1.00 0.00 H new ATOM 0 HB1 ALA A 55 8.345 10.689 14.379 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.266 9.452 15.066 1.00 0.00 H new ATOM 0 HB3 ALA A 55 8.676 10.016 15.993 1.00 0.00 H new ATOM 784 N SER A 56 11.195 8.930 13.059 1.00 0.00 N ATOM 785 CA SER A 56 12.573 9.348 12.807 1.00 0.00 C ATOM 786 C SER A 56 12.755 9.755 11.346 1.00 0.00 C ATOM 787 O SER A 56 12.863 8.900 10.465 1.00 0.00 O ATOM 788 CB SER A 56 13.532 8.206 13.140 1.00 0.00 C ATOM 789 OG SER A 56 14.872 8.655 12.981 1.00 0.00 O ATOM 0 H SER A 56 10.751 8.442 12.281 1.00 0.00 H new ATOM 0 HA SER A 56 12.792 10.207 13.441 1.00 0.00 H new ATOM 0 HB2 SER A 56 13.369 7.866 14.163 1.00 0.00 H new ATOM 0 HB3 SER A 56 13.342 7.354 12.487 1.00 0.00 H new ATOM 0 HG SER A 56 15.489 7.925 13.196 1.00 0.00 H new ATOM 795 N GLY A 57 12.792 11.067 11.099 1.00 0.00 N ATOM 796 CA GLY A 57 12.967 11.586 9.744 1.00 0.00 C ATOM 797 C GLY A 57 11.688 11.436 8.925 1.00 0.00 C ATOM 798 O GLY A 57 11.737 11.040 7.757 1.00 0.00 O ATOM 0 H GLY A 57 12.703 11.785 11.818 1.00 0.00 H new ATOM 0 HA2 GLY A 57 13.252 12.637 9.789 1.00 0.00 H new ATOM 0 HA3 GLY A 57 13.782 11.055 9.251 1.00 0.00 H new ATOM 802 N SER A 58 10.550 11.758 9.542 1.00 0.00 N ATOM 803 CA SER A 58 9.261 11.662 8.861 1.00 0.00 C ATOM 804 C SER A 58 8.983 12.935 8.067 1.00 0.00 C ATOM 805 O SER A 58 8.672 12.876 6.875 1.00 0.00 O ATOM 806 CB SER A 58 8.146 11.442 9.884 1.00 0.00 C ATOM 807 OG SER A 58 8.163 12.501 10.831 1.00 0.00 O ATOM 0 H SER A 58 10.496 12.086 10.506 1.00 0.00 H new ATOM 0 HA SER A 58 9.294 10.817 8.174 1.00 0.00 H new ATOM 0 HB2 SER A 58 7.179 11.403 9.382 1.00 0.00 H new ATOM 0 HB3 SER A 58 8.283 10.485 10.388 1.00 0.00 H new ATOM 0 HG SER A 58 7.448 12.364 11.488 1.00 0.00 H new ATOM 813 N ASN A 59 9.094 14.082 8.740 1.00 0.00 N ATOM 814 CA ASN A 59 8.852 15.370 8.096 1.00 0.00 C ATOM 815 C ASN A 59 10.123 15.884 7.424 1.00 0.00 C ATOM 816 O ASN A 59 11.082 16.258 8.103 1.00 0.00 O ATOM 817 CB ASN A 59 8.376 16.387 9.135 1.00 0.00 C ATOM 818 CG ASN A 59 7.736 17.584 8.442 1.00 0.00 C ATOM 819 OD1 ASN A 59 6.512 17.684 8.379 1.00 0.00 O ATOM 820 ND2 ASN A 59 8.496 18.504 7.914 1.00 0.00 N ATOM 0 H ASN A 59 9.349 14.143 9.726 1.00 0.00 H new ATOM 0 HA ASN A 59 8.083 15.236 7.335 1.00 0.00 H new ATOM 0 HB2 ASN A 59 7.658 15.921 9.809 1.00 0.00 H new ATOM 0 HB3 ASN A 59 9.217 16.717 9.744 1.00 0.00 H new ATOM 0 HD21 ASN A 59 8.075 19.308 7.448 1.00 0.00 H new ATOM 0 HD22 ASN A 59 9.511 18.419 7.967 1.00 0.00 H new ATOM 827 N SER A 60 10.119 15.902 6.089 1.00 0.00 N ATOM 828 CA SER A 60 11.275 16.377 5.331 1.00 0.00 C ATOM 829 C SER A 60 11.211 17.900 5.162 1.00 0.00 C ATOM 830 O SER A 60 10.132 18.485 5.275 1.00 0.00 O ATOM 831 CB SER A 60 11.308 15.706 3.957 1.00 0.00 C ATOM 832 OG SER A 60 10.037 15.845 3.336 1.00 0.00 O ATOM 0 H SER A 60 9.333 15.595 5.515 1.00 0.00 H new ATOM 0 HA SER A 60 12.182 16.121 5.879 1.00 0.00 H new ATOM 0 HB2 SER A 60 12.080 16.160 3.336 1.00 0.00 H new ATOM 0 HB3 SER A 60 11.562 14.651 4.061 1.00 0.00 H new ATOM 0 HG SER A 60 10.055 15.418 2.454 1.00 0.00 H new ATOM 838 N PRO A 61 12.332 18.560 4.896 1.00 0.00 N ATOM 839 CA PRO A 61 12.361 20.044 4.719 1.00 0.00 C ATOM 840 C PRO A 61 11.796 20.474 3.366 1.00 0.00 C ATOM 841 O PRO A 61 11.358 19.637 2.573 1.00 0.00 O ATOM 842 CB PRO A 61 13.846 20.395 4.835 1.00 0.00 C ATOM 843 CG PRO A 61 14.576 19.172 4.393 1.00 0.00 C ATOM 844 CD PRO A 61 13.686 17.976 4.736 1.00 0.00 C ATOM 0 HA PRO A 61 11.742 20.557 5.455 1.00 0.00 H new ATOM 0 HB2 PRO A 61 14.098 21.251 4.209 1.00 0.00 H new ATOM 0 HB3 PRO A 61 14.108 20.661 5.859 1.00 0.00 H new ATOM 0 HG2 PRO A 61 14.778 19.209 3.323 1.00 0.00 H new ATOM 0 HG3 PRO A 61 15.539 19.094 4.897 1.00 0.00 H new ATOM 0 HD2 PRO A 61 13.705 17.226 3.945 1.00 0.00 H new ATOM 0 HD3 PRO A 61 14.017 17.483 5.650 1.00 0.00 H new ATOM 852 N THR A 62 11.809 21.786 3.112 1.00 0.00 N ATOM 853 CA THR A 62 11.297 22.329 1.855 1.00 0.00 C ATOM 854 C THR A 62 12.225 23.416 1.325 1.00 0.00 C ATOM 855 O THR A 62 12.419 23.468 0.121 1.00 0.00 O ATOM 856 CB THR A 62 9.898 22.913 2.072 1.00 0.00 C ATOM 857 OG1 THR A 62 9.903 23.731 3.232 1.00 0.00 O ATOM 858 CG2 THR A 62 8.891 21.776 2.251 1.00 0.00 C ATOM 859 OXT THR A 62 12.727 24.184 2.131 1.00 0.00 O ATOM 0 H THR A 62 12.168 22.488 3.759 1.00 0.00 H new ATOM 0 HA THR A 62 11.246 21.521 1.125 1.00 0.00 H new ATOM 0 HB THR A 62 9.616 23.512 1.206 1.00 0.00 H new ATOM 0 HG1 THR A 62 9.009 24.107 3.371 1.00 0.00 H new ATOM 0 HG21 THR A 62 7.896 22.192 2.405 1.00 0.00 H new ATOM 0 HG22 THR A 62 8.888 21.149 1.359 1.00 0.00 H new ATOM 0 HG23 THR A 62 9.171 21.175 3.116 1.00 0.00 H new TER 867 THR A 62 HETATM 868 ZN ZN A 63 -10.564 6.797 -0.934 1.00 0.00 ZN