USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 489 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 4 MET CE :methyl 149:sc= -8.98! (180deg=-3.83!) USER MOD Set 1.2: A 16 THR OG1 : rot -90:sc= -2.99! USER MOD Set 1.3: A 31 HIS : no HD1:sc= -19.3! C(o=-31!,f=-29!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -123:sc= 0.0406 (180deg=-0.278) USER MOD Single : A 2 HIS : no HD1:sc= -0.401 X(o=-0.4,f=-0.66) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 100:sc= -5.09! USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -154:sc= -0.161 (180deg=-0.614) USER MOD Single : A 19 LYS NZ :NH3+ 137:sc= -5.49! (180deg=-11.7!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -160:sc= -2.94! USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 20:sc= -0.616! USER MOD Single : A 36 SER OG : rot 180:sc= -2.37! USER MOD Single : A 40 LYS NZ :NH3+ -167:sc= -1.02 (180deg=-1.26) USER MOD Single : A 41 TYR OH : rot 30:sc= -2.93! USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 150:sc= -0.161 (180deg=-0.67) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 16.995 -1.087 -8.646 1.00 0.00 N ATOM 2 CA MET A 1 15.910 -0.113 -8.934 1.00 0.00 C ATOM 3 C MET A 1 14.548 -0.678 -8.545 1.00 0.00 C ATOM 4 O MET A 1 14.458 -1.609 -7.745 1.00 0.00 O ATOM 5 CB MET A 1 15.937 0.222 -10.428 1.00 0.00 C ATOM 6 CG MET A 1 15.498 -0.928 -11.320 1.00 0.00 C ATOM 7 SD MET A 1 16.061 -0.738 -13.023 1.00 0.00 S ATOM 8 CE MET A 1 16.893 -2.303 -13.283 1.00 0.00 C ATOM 0 H1 MET A 1 17.693 -0.651 -8.010 1.00 0.00 H new ATOM 0 H2 MET A 1 16.592 -1.931 -8.191 1.00 0.00 H new ATOM 0 H3 MET A 1 17.460 -1.362 -9.535 1.00 0.00 H new ATOM 0 HA MET A 1 16.073 0.790 -8.345 1.00 0.00 H new ATOM 0 HB2 MET A 1 15.290 1.080 -10.611 1.00 0.00 H new ATOM 0 HB3 MET A 1 16.948 0.521 -10.706 1.00 0.00 H new ATOM 0 HG2 MET A 1 15.884 -1.864 -10.916 1.00 0.00 H new ATOM 0 HG3 MET A 1 14.410 -0.999 -11.306 1.00 0.00 H new ATOM 0 HE1 MET A 1 17.296 -2.337 -14.295 1.00 0.00 H new ATOM 0 HE2 MET A 1 17.706 -2.406 -12.565 1.00 0.00 H new ATOM 0 HE3 MET A 1 16.183 -3.119 -13.148 1.00 0.00 H new ATOM 20 N HIS A 2 13.493 -0.106 -9.114 1.00 0.00 N ATOM 21 CA HIS A 2 12.133 -0.550 -8.828 1.00 0.00 C ATOM 22 C HIS A 2 11.157 0.011 -9.856 1.00 0.00 C ATOM 23 O HIS A 2 11.153 1.211 -10.126 1.00 0.00 O ATOM 24 CB HIS A 2 11.714 -0.109 -7.427 1.00 0.00 C ATOM 25 CG HIS A 2 12.545 1.005 -6.874 1.00 0.00 C ATOM 26 ND1 HIS A 2 13.493 0.822 -5.890 1.00 0.00 N ATOM 27 CD2 HIS A 2 12.567 2.325 -7.174 1.00 0.00 C ATOM 28 CE1 HIS A 2 14.062 1.981 -5.606 1.00 0.00 C ATOM 29 NE2 HIS A 2 13.517 2.909 -6.372 1.00 0.00 N ATOM 0 H HIS A 2 13.553 0.667 -9.777 1.00 0.00 H new ATOM 0 HA HIS A 2 12.113 -1.639 -8.881 1.00 0.00 H new ATOM 0 HB2 HIS A 2 10.671 0.205 -7.451 1.00 0.00 H new ATOM 0 HB3 HIS A 2 11.774 -0.964 -6.753 1.00 0.00 H new ATOM 0 HD2 HIS A 2 11.952 2.826 -7.907 1.00 0.00 H new ATOM 0 HE1 HIS A 2 14.839 2.142 -4.873 1.00 0.00 H new ATOM 0 HE2 HIS A 2 13.762 3.899 -6.368 1.00 0.00 H new ATOM 38 N LEU A 3 10.330 -0.863 -10.424 1.00 0.00 N ATOM 39 CA LEU A 3 9.352 -0.443 -11.424 1.00 0.00 C ATOM 40 C LEU A 3 8.589 -1.641 -11.978 1.00 0.00 C ATOM 41 O LEU A 3 8.749 -2.006 -13.143 1.00 0.00 O ATOM 42 CB LEU A 3 10.046 0.300 -12.568 1.00 0.00 C ATOM 43 CG LEU A 3 9.130 1.171 -13.431 1.00 0.00 C ATOM 44 CD1 LEU A 3 8.379 0.319 -14.443 1.00 0.00 C ATOM 45 CD2 LEU A 3 8.155 1.948 -12.559 1.00 0.00 C ATOM 0 H LEU A 3 10.317 -1.860 -10.211 1.00 0.00 H new ATOM 0 HA LEU A 3 8.642 0.227 -10.938 1.00 0.00 H new ATOM 0 HB2 LEU A 3 10.830 0.930 -12.148 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.536 -0.432 -13.211 1.00 0.00 H new ATOM 0 HG LEU A 3 9.749 1.885 -13.975 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.733 0.956 -15.047 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.093 -0.191 -15.090 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.772 -0.419 -13.918 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.512 2.562 -13.190 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.543 1.251 -11.987 1.00 0.00 H new ATOM 0 HD23 LEU A 3 8.710 2.589 -11.875 1.00 0.00 H new ATOM 57 N MET A 4 7.761 -2.251 -11.138 1.00 0.00 N ATOM 58 CA MET A 4 6.980 -3.404 -11.543 1.00 0.00 C ATOM 59 C MET A 4 5.640 -2.977 -12.130 1.00 0.00 C ATOM 60 O MET A 4 4.825 -2.351 -11.452 1.00 0.00 O ATOM 61 CB MET A 4 6.756 -4.320 -10.344 1.00 0.00 C ATOM 62 CG MET A 4 5.794 -5.456 -10.618 1.00 0.00 C ATOM 63 SD MET A 4 4.065 -4.942 -10.566 1.00 0.00 S ATOM 64 CE MET A 4 3.778 -4.874 -8.800 1.00 0.00 C ATOM 0 H MET A 4 7.616 -1.962 -10.171 1.00 0.00 H new ATOM 0 HA MET A 4 7.532 -3.942 -12.314 1.00 0.00 H new ATOM 0 HB2 MET A 4 7.714 -4.735 -10.031 1.00 0.00 H new ATOM 0 HB3 MET A 4 6.377 -3.728 -9.511 1.00 0.00 H new ATOM 0 HG2 MET A 4 6.012 -5.881 -11.598 1.00 0.00 H new ATOM 0 HG3 MET A 4 5.955 -6.246 -9.885 1.00 0.00 H new ATOM 0 HE1 MET A 4 3.038 -4.104 -8.581 1.00 0.00 H new ATOM 0 HE2 MET A 4 3.410 -5.840 -8.454 1.00 0.00 H new ATOM 0 HE3 MET A 4 4.711 -4.637 -8.289 1.00 0.00 H new ATOM 74 N TYR A 5 5.414 -3.330 -13.388 1.00 0.00 N ATOM 75 CA TYR A 5 4.167 -2.995 -14.062 1.00 0.00 C ATOM 76 C TYR A 5 3.395 -4.265 -14.407 1.00 0.00 C ATOM 77 O TYR A 5 3.941 -5.185 -15.015 1.00 0.00 O ATOM 78 CB TYR A 5 4.443 -2.195 -15.333 1.00 0.00 C ATOM 79 CG TYR A 5 5.318 -2.924 -16.327 1.00 0.00 C ATOM 80 CD1 TYR A 5 6.689 -3.031 -16.127 1.00 0.00 C ATOM 81 CD2 TYR A 5 4.774 -3.505 -17.465 1.00 0.00 C ATOM 82 CE1 TYR A 5 7.492 -3.698 -17.032 1.00 0.00 C ATOM 83 CE2 TYR A 5 5.571 -4.174 -18.376 1.00 0.00 C ATOM 84 CZ TYR A 5 6.929 -4.267 -18.155 1.00 0.00 C ATOM 85 OH TYR A 5 7.726 -4.932 -19.058 1.00 0.00 O ATOM 0 H TYR A 5 6.078 -3.849 -13.963 1.00 0.00 H new ATOM 0 HA TYR A 5 3.566 -2.385 -13.387 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.495 -1.947 -15.810 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.920 -1.253 -15.063 1.00 0.00 H new ATOM 0 HD1 TYR A 5 7.134 -2.585 -15.250 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.711 -3.433 -17.642 1.00 0.00 H new ATOM 0 HE1 TYR A 5 8.556 -3.773 -16.861 1.00 0.00 H new ATOM 0 HE2 TYR A 5 5.132 -4.621 -19.256 1.00 0.00 H new ATOM 0 HH TYR A 5 7.174 -5.274 -19.792 1.00 0.00 H new ATOM 95 N THR A 6 2.128 -4.315 -14.013 1.00 0.00 N ATOM 96 CA THR A 6 1.298 -5.488 -14.285 1.00 0.00 C ATOM 97 C THR A 6 0.253 -5.213 -15.339 1.00 0.00 C ATOM 98 O THR A 6 0.040 -4.081 -15.760 1.00 0.00 O ATOM 99 CB THR A 6 0.610 -6.011 -13.012 1.00 0.00 C ATOM 100 OG1 THR A 6 -0.609 -5.311 -12.746 1.00 0.00 O ATOM 101 CG2 THR A 6 1.522 -5.864 -11.804 1.00 0.00 C ATOM 0 H THR A 6 1.654 -3.566 -13.509 1.00 0.00 H new ATOM 0 HA THR A 6 1.978 -6.254 -14.659 1.00 0.00 H new ATOM 0 HB THR A 6 0.388 -7.064 -13.186 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.369 -5.849 -13.053 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.014 -6.240 -10.916 1.00 0.00 H new ATOM 0 HG22 THR A 6 2.437 -6.434 -11.967 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.770 -4.812 -11.661 1.00 0.00 H new ATOM 109 N LEU A 7 -0.372 -6.287 -15.777 1.00 0.00 N ATOM 110 CA LEU A 7 -1.380 -6.230 -16.803 1.00 0.00 C ATOM 111 C LEU A 7 -2.585 -7.090 -16.414 1.00 0.00 C ATOM 112 O LEU A 7 -3.501 -7.300 -17.208 1.00 0.00 O ATOM 113 CB LEU A 7 -0.779 -6.742 -18.101 1.00 0.00 C ATOM 114 CG LEU A 7 0.741 -6.660 -18.232 1.00 0.00 C ATOM 115 CD1 LEU A 7 1.277 -8.032 -18.573 1.00 0.00 C ATOM 116 CD2 LEU A 7 1.142 -5.661 -19.308 1.00 0.00 C ATOM 0 H LEU A 7 -0.190 -7.227 -15.426 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.718 -5.201 -16.926 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.076 -7.783 -18.226 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.222 -6.183 -18.925 1.00 0.00 H new ATOM 0 HG LEU A 7 1.162 -6.320 -17.286 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.362 -7.985 -18.669 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.013 -8.733 -17.781 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.844 -8.368 -19.515 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.229 -5.622 -19.381 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.725 -5.971 -20.266 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.760 -4.674 -19.048 1.00 0.00 H new ATOM 128 N GLY A 8 -2.561 -7.588 -15.179 1.00 0.00 N ATOM 129 CA GLY A 8 -3.626 -8.429 -14.665 1.00 0.00 C ATOM 130 C GLY A 8 -5.028 -7.979 -15.042 1.00 0.00 C ATOM 131 O GLY A 8 -5.850 -8.810 -15.430 1.00 0.00 O ATOM 0 H GLY A 8 -1.806 -7.418 -14.515 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.475 -9.446 -15.028 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.550 -8.464 -13.578 1.00 0.00 H new ATOM 135 N PRO A 9 -5.352 -6.679 -14.936 1.00 0.00 N ATOM 136 CA PRO A 9 -6.688 -6.169 -15.270 1.00 0.00 C ATOM 137 C PRO A 9 -7.126 -6.565 -16.667 1.00 0.00 C ATOM 138 O PRO A 9 -8.309 -6.801 -16.905 1.00 0.00 O ATOM 139 CB PRO A 9 -6.523 -4.646 -15.181 1.00 0.00 C ATOM 140 CG PRO A 9 -5.056 -4.449 -15.281 1.00 0.00 C ATOM 141 CD PRO A 9 -4.480 -5.581 -14.494 1.00 0.00 C ATOM 0 HA PRO A 9 -7.451 -6.571 -14.604 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.052 -4.137 -15.987 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.917 -4.254 -14.244 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.721 -4.473 -16.318 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.755 -3.485 -14.871 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.432 -5.761 -14.732 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.538 -5.411 -13.419 1.00 0.00 H new ATOM 149 N ASP A 10 -6.172 -6.631 -17.593 1.00 0.00 N ATOM 150 CA ASP A 10 -6.495 -6.997 -18.970 1.00 0.00 C ATOM 151 C ASP A 10 -5.369 -6.677 -19.947 1.00 0.00 C ATOM 152 O ASP A 10 -5.627 -6.381 -21.113 1.00 0.00 O ATOM 153 CB ASP A 10 -7.742 -6.247 -19.414 1.00 0.00 C ATOM 154 CG ASP A 10 -8.998 -7.091 -19.327 1.00 0.00 C ATOM 155 OD1 ASP A 10 -8.891 -8.276 -18.947 1.00 0.00 O ATOM 156 OD2 ASP A 10 -10.088 -6.569 -19.642 1.00 0.00 O ATOM 0 H ASP A 10 -5.185 -6.439 -17.420 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.653 -8.075 -18.981 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.864 -5.357 -18.796 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.609 -5.906 -20.441 1.00 0.00 H new ATOM 161 N GLY A 11 -4.135 -6.704 -19.480 1.00 0.00 N ATOM 162 CA GLY A 11 -3.031 -6.378 -20.346 1.00 0.00 C ATOM 163 C GLY A 11 -2.619 -4.947 -20.123 1.00 0.00 C ATOM 164 O GLY A 11 -2.155 -4.262 -21.034 1.00 0.00 O ATOM 0 H GLY A 11 -3.880 -6.944 -18.522 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.191 -7.044 -20.147 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.316 -6.527 -21.387 1.00 0.00 H new ATOM 168 N LYS A 12 -2.810 -4.500 -18.885 1.00 0.00 N ATOM 169 CA LYS A 12 -2.475 -3.137 -18.506 1.00 0.00 C ATOM 170 C LYS A 12 -1.050 -3.058 -17.980 1.00 0.00 C ATOM 171 O LYS A 12 -0.307 -4.031 -18.044 1.00 0.00 O ATOM 172 CB LYS A 12 -3.452 -2.612 -17.452 1.00 0.00 C ATOM 173 CG LYS A 12 -4.887 -2.526 -17.945 1.00 0.00 C ATOM 174 CD LYS A 12 -5.056 -1.410 -18.963 1.00 0.00 C ATOM 175 CE LYS A 12 -6.023 -0.346 -18.469 1.00 0.00 C ATOM 176 NZ LYS A 12 -5.318 0.895 -18.045 1.00 0.00 N ATOM 0 H LYS A 12 -3.196 -5.065 -18.129 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.553 -2.513 -19.396 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.415 -3.262 -16.578 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.128 -1.623 -17.128 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.177 -3.476 -18.393 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.554 -2.355 -17.100 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.087 -0.955 -19.169 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.420 -1.826 -19.903 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.734 -0.107 -19.260 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.599 -0.740 -17.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.014 1.594 -17.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.658 0.673 -17.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.789 1.286 -18.850 1.00 0.00 H new ATOM 190 N ARG A 13 -0.668 -1.896 -17.460 1.00 0.00 N ATOM 191 CA ARG A 13 0.677 -1.716 -16.931 1.00 0.00 C ATOM 192 C ARG A 13 0.656 -1.117 -15.531 1.00 0.00 C ATOM 193 O ARG A 13 1.317 -0.111 -15.273 1.00 0.00 O ATOM 194 CB ARG A 13 1.503 -0.821 -17.854 1.00 0.00 C ATOM 195 CG ARG A 13 2.054 -1.545 -19.070 1.00 0.00 C ATOM 196 CD ARG A 13 3.449 -1.056 -19.424 1.00 0.00 C ATOM 197 NE ARG A 13 3.490 -0.437 -20.746 1.00 0.00 N ATOM 198 CZ ARG A 13 3.063 0.797 -20.992 1.00 0.00 C ATOM 199 NH1 ARG A 13 2.572 1.538 -20.008 1.00 0.00 N ATOM 200 NH2 ARG A 13 3.127 1.291 -22.221 1.00 0.00 N ATOM 0 H ARG A 13 -1.266 -1.072 -17.394 1.00 0.00 H new ATOM 0 HA ARG A 13 1.135 -2.704 -16.876 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.884 0.012 -18.187 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.332 -0.396 -17.288 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.082 -2.617 -18.875 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.387 -1.392 -19.919 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.782 -0.337 -18.676 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.146 -1.894 -19.394 1.00 0.00 H new ATOM 0 HE ARG A 13 3.867 -0.981 -21.522 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.522 1.161 -19.062 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.244 2.485 -20.197 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.505 0.723 -22.980 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.799 2.239 -22.408 1.00 0.00 H new ATOM 214 N ILE A 14 -0.083 -1.744 -14.622 1.00 0.00 N ATOM 215 CA ILE A 14 -0.155 -1.274 -13.258 1.00 0.00 C ATOM 216 C ILE A 14 1.211 -0.813 -12.786 1.00 0.00 C ATOM 217 O ILE A 14 2.017 -1.617 -12.320 1.00 0.00 O ATOM 218 CB ILE A 14 -0.669 -2.387 -12.339 1.00 0.00 C ATOM 219 CG1 ILE A 14 -1.942 -2.989 -12.938 1.00 0.00 C ATOM 220 CG2 ILE A 14 -0.915 -1.842 -10.947 1.00 0.00 C ATOM 221 CD1 ILE A 14 -2.795 -3.757 -11.956 1.00 0.00 C ATOM 0 H ILE A 14 -0.638 -2.578 -14.813 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.847 -0.432 -13.221 1.00 0.00 H new ATOM 0 HB ILE A 14 0.080 -3.175 -12.257 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.540 -2.186 -13.369 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.664 -3.654 -13.756 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.280 -2.642 -10.302 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.016 -1.446 -10.542 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.658 -1.046 -10.994 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.675 -4.148 -12.467 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.218 -4.584 -11.542 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.108 -3.094 -11.150 1.00 0.00 H new ATOM 233 N TYR A 15 1.470 0.484 -12.928 1.00 0.00 N ATOM 234 CA TYR A 15 2.750 1.052 -12.535 1.00 0.00 C ATOM 235 C TYR A 15 3.007 0.860 -11.048 1.00 0.00 C ATOM 236 O TYR A 15 2.240 1.335 -10.214 1.00 0.00 O ATOM 237 CB TYR A 15 2.807 2.539 -12.887 1.00 0.00 C ATOM 238 CG TYR A 15 4.131 2.964 -13.478 1.00 0.00 C ATOM 239 CD1 TYR A 15 4.751 2.198 -14.458 1.00 0.00 C ATOM 240 CD2 TYR A 15 4.763 4.127 -13.058 1.00 0.00 C ATOM 241 CE1 TYR A 15 5.963 2.579 -15.002 1.00 0.00 C ATOM 242 CE2 TYR A 15 5.975 4.516 -13.598 1.00 0.00 C ATOM 243 CZ TYR A 15 6.570 3.738 -14.569 1.00 0.00 C ATOM 244 OH TYR A 15 7.776 4.121 -15.109 1.00 0.00 O ATOM 0 H TYR A 15 0.809 1.159 -13.312 1.00 0.00 H new ATOM 0 HA TYR A 15 3.529 0.525 -13.086 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.011 2.768 -13.595 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.613 3.125 -11.989 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.278 1.290 -14.800 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.300 4.738 -12.297 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.432 1.972 -15.762 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.453 5.424 -13.261 1.00 0.00 H new ATOM 0 HH TYR A 15 8.067 4.961 -14.696 1.00 0.00 H new ATOM 254 N THR A 16 4.093 0.162 -10.725 1.00 0.00 N ATOM 255 CA THR A 16 4.456 -0.092 -9.337 1.00 0.00 C ATOM 256 C THR A 16 5.972 -0.154 -9.163 1.00 0.00 C ATOM 257 O THR A 16 6.726 0.078 -10.109 1.00 0.00 O ATOM 258 CB THR A 16 3.845 -1.410 -8.821 1.00 0.00 C ATOM 259 OG1 THR A 16 4.766 -2.497 -8.958 1.00 0.00 O ATOM 260 CG2 THR A 16 2.574 -1.758 -9.579 1.00 0.00 C ATOM 0 H THR A 16 4.737 -0.237 -11.408 1.00 0.00 H new ATOM 0 HA THR A 16 4.056 0.739 -8.756 1.00 0.00 H new ATOM 0 HB THR A 16 3.614 -1.259 -7.767 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.639 -2.925 -9.830 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.165 -2.692 -9.194 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.843 -0.960 -9.448 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.802 -1.871 -10.639 1.00 0.00 H new ATOM 268 N LEU A 17 6.411 -0.469 -7.947 1.00 0.00 N ATOM 269 CA LEU A 17 7.836 -0.562 -7.644 1.00 0.00 C ATOM 270 C LEU A 17 8.287 -2.018 -7.567 1.00 0.00 C ATOM 271 O LEU A 17 7.581 -2.922 -8.015 1.00 0.00 O ATOM 272 CB LEU A 17 8.142 0.149 -6.324 1.00 0.00 C ATOM 273 CG LEU A 17 6.913 0.616 -5.545 1.00 0.00 C ATOM 274 CD1 LEU A 17 6.357 -0.514 -4.694 1.00 0.00 C ATOM 275 CD2 LEU A 17 7.256 1.821 -4.683 1.00 0.00 C ATOM 0 H LEU A 17 5.799 -0.664 -7.155 1.00 0.00 H new ATOM 0 HA LEU A 17 8.385 -0.076 -8.450 1.00 0.00 H new ATOM 0 HB2 LEU A 17 8.721 -0.524 -5.691 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.773 1.013 -6.531 1.00 0.00 H new ATOM 0 HG LEU A 17 6.145 0.913 -6.259 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.482 -0.161 -4.147 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.072 -1.347 -5.337 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.118 -0.845 -3.987 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.370 2.141 -4.135 1.00 0.00 H new ATOM 0 HD22 LEU A 17 8.041 1.552 -3.977 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.603 2.636 -5.318 1.00 0.00 H new ATOM 287 N LYS A 18 9.469 -2.238 -6.996 1.00 0.00 N ATOM 288 CA LYS A 18 10.016 -3.583 -6.862 1.00 0.00 C ATOM 289 C LYS A 18 9.009 -4.520 -6.207 1.00 0.00 C ATOM 290 O LYS A 18 8.735 -4.418 -5.010 1.00 0.00 O ATOM 291 CB LYS A 18 11.309 -3.554 -6.044 1.00 0.00 C ATOM 292 CG LYS A 18 12.567 -3.566 -6.896 1.00 0.00 C ATOM 293 CD LYS A 18 12.522 -4.665 -7.946 1.00 0.00 C ATOM 294 CE LYS A 18 12.126 -4.118 -9.309 1.00 0.00 C ATOM 295 NZ LYS A 18 13.296 -3.567 -10.049 1.00 0.00 N ATOM 0 H LYS A 18 10.065 -1.501 -6.619 1.00 0.00 H new ATOM 0 HA LYS A 18 10.235 -3.957 -7.862 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.313 -2.662 -5.417 1.00 0.00 H new ATOM 0 HB3 LYS A 18 11.325 -4.414 -5.375 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.685 -2.599 -7.385 1.00 0.00 H new ATOM 0 HG3 LYS A 18 13.439 -3.708 -6.257 1.00 0.00 H new ATOM 0 HD2 LYS A 18 13.499 -5.144 -8.015 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.811 -5.433 -7.640 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.665 -4.911 -9.898 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.376 -3.337 -9.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.972 -2.842 -10.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.964 -3.141 -9.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.770 -4.333 -10.568 1.00 0.00 H new ATOM 309 N LYS A 19 8.459 -5.432 -7.000 1.00 0.00 N ATOM 310 CA LYS A 19 7.477 -6.389 -6.497 1.00 0.00 C ATOM 311 C LYS A 19 8.121 -7.385 -5.539 1.00 0.00 C ATOM 312 O LYS A 19 7.917 -7.297 -4.333 1.00 0.00 O ATOM 313 CB LYS A 19 6.807 -7.129 -7.660 1.00 0.00 C ATOM 314 CG LYS A 19 6.214 -8.484 -7.288 1.00 0.00 C ATOM 315 CD LYS A 19 4.877 -8.337 -6.582 1.00 0.00 C ATOM 316 CE LYS A 19 4.989 -7.457 -5.349 1.00 0.00 C ATOM 317 NZ LYS A 19 3.864 -7.681 -4.400 1.00 0.00 N ATOM 0 H LYS A 19 8.675 -5.530 -7.992 1.00 0.00 H new ATOM 0 HA LYS A 19 6.717 -5.833 -5.948 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.016 -6.500 -8.067 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.540 -7.273 -8.454 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.086 -9.085 -8.188 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.909 -9.021 -6.643 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.147 -7.910 -7.269 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.506 -9.321 -6.295 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.934 -7.658 -4.845 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.005 -6.410 -5.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.232 -7.718 -3.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.180 -6.902 -4.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.393 -8.580 -4.626 1.00 0.00 H new ATOM 331 N VAL A 20 8.882 -8.330 -6.105 1.00 0.00 N ATOM 332 CA VAL A 20 9.568 -9.384 -5.344 1.00 0.00 C ATOM 333 C VAL A 20 9.037 -10.756 -5.733 1.00 0.00 C ATOM 334 O VAL A 20 9.774 -11.596 -6.249 1.00 0.00 O ATOM 335 CB VAL A 20 9.412 -9.239 -3.816 1.00 0.00 C ATOM 336 CG1 VAL A 20 9.924 -10.486 -3.109 1.00 0.00 C ATOM 337 CG2 VAL A 20 10.132 -8.000 -3.308 1.00 0.00 C ATOM 0 H VAL A 20 9.041 -8.386 -7.111 1.00 0.00 H new ATOM 0 HA VAL A 20 10.624 -9.280 -5.594 1.00 0.00 H new ATOM 0 HB VAL A 20 8.351 -9.125 -3.593 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.807 -10.368 -2.032 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.354 -11.353 -3.443 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.978 -10.631 -3.345 1.00 0.00 H new ATOM 0 HG21 VAL A 20 10.005 -7.923 -2.228 1.00 0.00 H new ATOM 0 HG22 VAL A 20 11.193 -8.073 -3.545 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.714 -7.114 -3.787 1.00 0.00 H new ATOM 347 N THR A 21 7.754 -10.978 -5.466 1.00 0.00 N ATOM 348 CA THR A 21 7.126 -12.252 -5.772 1.00 0.00 C ATOM 349 C THR A 21 5.971 -12.080 -6.749 1.00 0.00 C ATOM 350 O THR A 21 6.082 -12.423 -7.927 1.00 0.00 O ATOM 351 CB THR A 21 6.598 -12.940 -4.499 1.00 0.00 C ATOM 352 OG1 THR A 21 7.671 -13.385 -3.660 1.00 0.00 O ATOM 353 CG2 THR A 21 5.733 -14.141 -4.853 1.00 0.00 C ATOM 0 H THR A 21 7.132 -10.291 -5.039 1.00 0.00 H new ATOM 0 HA THR A 21 7.895 -12.876 -6.226 1.00 0.00 H new ATOM 0 HB THR A 21 6.005 -12.200 -3.962 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.304 -13.816 -2.860 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.371 -14.611 -3.939 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.884 -13.814 -5.453 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.323 -14.860 -5.421 1.00 0.00 H new ATOM 361 N GLU A 22 4.859 -11.552 -6.250 1.00 0.00 N ATOM 362 CA GLU A 22 3.680 -11.341 -7.081 1.00 0.00 C ATOM 363 C GLU A 22 2.537 -10.714 -6.288 1.00 0.00 C ATOM 364 O GLU A 22 2.688 -10.375 -5.113 1.00 0.00 O ATOM 365 CB GLU A 22 3.221 -12.669 -7.688 1.00 0.00 C ATOM 366 CG GLU A 22 3.413 -12.747 -9.193 1.00 0.00 C ATOM 367 CD GLU A 22 2.316 -12.032 -9.958 1.00 0.00 C ATOM 368 OE1 GLU A 22 1.393 -11.495 -9.310 1.00 0.00 O ATOM 369 OE2 GLU A 22 2.380 -12.011 -11.205 1.00 0.00 O ATOM 0 H GLU A 22 4.749 -11.263 -5.278 1.00 0.00 H new ATOM 0 HA GLU A 22 3.956 -10.650 -7.877 1.00 0.00 H new ATOM 0 HB2 GLU A 22 3.771 -13.484 -7.217 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.167 -12.820 -7.456 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.377 -12.312 -9.456 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.442 -13.793 -9.498 1.00 0.00 H new ATOM 376 N SER A 23 1.394 -10.566 -6.947 1.00 0.00 N ATOM 377 CA SER A 23 0.207 -9.980 -6.330 1.00 0.00 C ATOM 378 C SER A 23 -0.043 -10.558 -4.942 1.00 0.00 C ATOM 379 O SER A 23 0.070 -11.766 -4.731 1.00 0.00 O ATOM 380 CB SER A 23 -1.017 -10.220 -7.215 1.00 0.00 C ATOM 381 OG SER A 23 -1.561 -11.510 -6.995 1.00 0.00 O ATOM 0 H SER A 23 1.262 -10.847 -7.919 1.00 0.00 H new ATOM 0 HA SER A 23 0.380 -8.909 -6.227 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.773 -9.463 -7.008 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.738 -10.114 -8.263 1.00 0.00 H new ATOM 0 HG SER A 23 -2.117 -11.765 -7.760 1.00 0.00 H new ATOM 387 N GLY A 24 -0.393 -9.687 -4.000 1.00 0.00 N ATOM 388 CA GLY A 24 -0.667 -10.131 -2.646 1.00 0.00 C ATOM 389 C GLY A 24 -2.119 -9.916 -2.264 1.00 0.00 C ATOM 390 O GLY A 24 -2.872 -9.292 -3.010 1.00 0.00 O ATOM 0 H GLY A 24 -0.492 -8.683 -4.150 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -0.420 -11.189 -2.554 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.025 -9.592 -1.950 1.00 0.00 H new ATOM 394 N GLU A 25 -2.514 -10.429 -1.103 1.00 0.00 N ATOM 395 CA GLU A 25 -3.889 -10.279 -0.638 1.00 0.00 C ATOM 396 C GLU A 25 -4.347 -8.832 -0.787 1.00 0.00 C ATOM 397 O GLU A 25 -4.184 -8.021 0.123 1.00 0.00 O ATOM 398 CB GLU A 25 -4.007 -10.717 0.822 1.00 0.00 C ATOM 399 CG GLU A 25 -5.394 -10.515 1.409 1.00 0.00 C ATOM 400 CD GLU A 25 -5.373 -10.390 2.919 1.00 0.00 C ATOM 401 OE1 GLU A 25 -4.504 -9.660 3.442 1.00 0.00 O ATOM 402 OE2 GLU A 25 -6.224 -11.021 3.579 1.00 0.00 O ATOM 0 H GLU A 25 -1.906 -10.949 -0.470 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.530 -10.914 -1.249 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -3.739 -11.771 0.899 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -3.285 -10.160 1.419 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -5.839 -9.618 0.980 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.030 -11.353 1.126 1.00 0.00 H new ATOM 409 N ILE A 26 -4.904 -8.513 -1.951 1.00 0.00 N ATOM 410 CA ILE A 26 -5.366 -7.162 -2.231 1.00 0.00 C ATOM 411 C ILE A 26 -6.800 -7.160 -2.758 1.00 0.00 C ATOM 412 O ILE A 26 -7.323 -8.191 -3.179 1.00 0.00 O ATOM 413 CB ILE A 26 -4.434 -6.477 -3.259 1.00 0.00 C ATOM 414 CG1 ILE A 26 -3.202 -5.912 -2.555 1.00 0.00 C ATOM 415 CG2 ILE A 26 -5.157 -5.376 -4.025 1.00 0.00 C ATOM 416 CD1 ILE A 26 -2.110 -6.936 -2.333 1.00 0.00 C ATOM 0 H ILE A 26 -5.046 -9.174 -2.715 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.344 -6.606 -1.294 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.121 -7.231 -3.981 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.802 -5.088 -3.146 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.502 -5.498 -1.592 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.471 -4.918 -4.738 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -6.005 -5.802 -4.561 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.512 -4.619 -3.326 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -1.266 -6.465 -1.829 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -2.493 -7.749 -1.716 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.783 -7.333 -3.294 1.00 0.00 H new ATOM 428 N THR A 27 -7.417 -5.983 -2.744 1.00 0.00 N ATOM 429 CA THR A 27 -8.777 -5.820 -3.233 1.00 0.00 C ATOM 430 C THR A 27 -8.779 -4.983 -4.507 1.00 0.00 C ATOM 431 O THR A 27 -9.663 -5.117 -5.354 1.00 0.00 O ATOM 432 CB THR A 27 -9.681 -5.147 -2.182 1.00 0.00 C ATOM 433 OG1 THR A 27 -10.994 -4.901 -2.701 1.00 0.00 O ATOM 434 CG2 THR A 27 -9.088 -3.824 -1.723 1.00 0.00 C ATOM 0 H THR A 27 -6.991 -5.124 -2.396 1.00 0.00 H new ATOM 0 HA THR A 27 -9.172 -6.814 -3.441 1.00 0.00 H new ATOM 0 HB THR A 27 -9.750 -5.834 -1.339 1.00 0.00 H new ATOM 0 HG1 THR A 27 -11.544 -4.475 -2.011 1.00 0.00 H new ATOM 0 HG21 THR A 27 -9.745 -3.369 -0.982 1.00 0.00 H new ATOM 0 HG22 THR A 27 -8.107 -3.999 -1.281 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.987 -3.155 -2.577 1.00 0.00 H new ATOM 442 N LYS A 28 -7.773 -4.121 -4.635 1.00 0.00 N ATOM 443 CA LYS A 28 -7.636 -3.259 -5.801 1.00 0.00 C ATOM 444 C LYS A 28 -6.227 -2.681 -5.887 1.00 0.00 C ATOM 445 O LYS A 28 -6.019 -1.492 -5.649 1.00 0.00 O ATOM 446 CB LYS A 28 -8.664 -2.128 -5.748 1.00 0.00 C ATOM 447 CG LYS A 28 -8.506 -1.223 -4.538 1.00 0.00 C ATOM 448 CD LYS A 28 -9.853 -0.747 -4.019 1.00 0.00 C ATOM 449 CE LYS A 28 -9.779 0.683 -3.510 1.00 0.00 C ATOM 450 NZ LYS A 28 -10.247 0.796 -2.102 1.00 0.00 N ATOM 0 H LYS A 28 -7.037 -4.002 -3.939 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.816 -3.861 -6.692 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.580 -1.528 -6.654 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.666 -2.558 -5.742 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.979 -1.758 -3.748 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.892 -0.362 -4.804 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.595 -0.813 -4.815 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.187 -1.404 -3.216 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.752 1.041 -3.581 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.386 1.327 -4.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.181 1.787 -1.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.235 0.479 -2.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.652 0.202 -1.490 1.00 0.00 H new ATOM 464 N SER A 29 -5.265 -3.534 -6.226 1.00 0.00 N ATOM 465 CA SER A 29 -3.872 -3.114 -6.343 1.00 0.00 C ATOM 466 C SER A 29 -2.978 -4.284 -6.739 1.00 0.00 C ATOM 467 O SER A 29 -2.836 -5.249 -5.988 1.00 0.00 O ATOM 468 CB SER A 29 -3.379 -2.527 -5.028 1.00 0.00 C ATOM 469 OG SER A 29 -3.858 -1.205 -4.844 1.00 0.00 O ATOM 0 H SER A 29 -5.425 -4.522 -6.425 1.00 0.00 H new ATOM 0 HA SER A 29 -3.822 -2.353 -7.121 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.709 -3.155 -4.200 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.289 -2.527 -5.013 1.00 0.00 H new ATOM 0 HG SER A 29 -4.641 -1.058 -5.415 1.00 0.00 H new ATOM 475 N ALA A 30 -2.385 -4.205 -7.925 1.00 0.00 N ATOM 476 CA ALA A 30 -1.528 -5.268 -8.403 1.00 0.00 C ATOM 477 C ALA A 30 -0.227 -5.339 -7.636 1.00 0.00 C ATOM 478 O ALA A 30 0.737 -4.647 -7.959 1.00 0.00 O ATOM 479 CB ALA A 30 -1.221 -5.091 -9.858 1.00 0.00 C ATOM 0 H ALA A 30 -2.485 -3.418 -8.566 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.074 -6.199 -8.248 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.575 -5.902 -10.195 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.149 -5.104 -10.430 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.715 -4.138 -10.010 1.00 0.00 H new ATOM 485 N HIS A 31 -0.203 -6.203 -6.645 1.00 0.00 N ATOM 486 CA HIS A 31 0.977 -6.413 -5.835 1.00 0.00 C ATOM 487 C HIS A 31 1.562 -5.106 -5.304 1.00 0.00 C ATOM 488 O HIS A 31 1.930 -4.213 -6.066 1.00 0.00 O ATOM 489 CB HIS A 31 2.060 -7.154 -6.624 1.00 0.00 C ATOM 490 CG HIS A 31 1.610 -7.712 -7.945 1.00 0.00 C ATOM 491 ND1 HIS A 31 2.481 -7.962 -8.986 1.00 0.00 N ATOM 492 CD2 HIS A 31 0.382 -8.076 -8.395 1.00 0.00 C ATOM 493 CE1 HIS A 31 1.810 -8.452 -10.014 1.00 0.00 C ATOM 494 NE2 HIS A 31 0.537 -8.532 -9.680 1.00 0.00 N ATOM 0 H HIS A 31 -1.001 -6.780 -6.378 1.00 0.00 H new ATOM 0 HA HIS A 31 0.656 -7.016 -4.986 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.892 -6.472 -6.799 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.440 -7.971 -6.011 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.545 -8.018 -7.844 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.233 -8.738 -10.966 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.212 -8.877 -10.280 1.00 0.00 H new ATOM 503 N PRO A 32 1.690 -5.001 -3.980 1.00 0.00 N ATOM 504 CA PRO A 32 2.267 -3.831 -3.329 1.00 0.00 C ATOM 505 C PRO A 32 3.786 -3.912 -3.338 1.00 0.00 C ATOM 506 O PRO A 32 4.478 -2.916 -3.552 1.00 0.00 O ATOM 507 CB PRO A 32 1.738 -3.950 -1.906 1.00 0.00 C ATOM 508 CG PRO A 32 1.654 -5.419 -1.675 1.00 0.00 C ATOM 509 CD PRO A 32 1.315 -6.039 -3.008 1.00 0.00 C ATOM 0 HA PRO A 32 2.010 -2.890 -3.815 1.00 0.00 H new ATOM 0 HB2 PRO A 32 2.406 -3.471 -1.190 1.00 0.00 H new ATOM 0 HB3 PRO A 32 0.764 -3.473 -1.801 1.00 0.00 H new ATOM 0 HG2 PRO A 32 2.599 -5.807 -1.295 1.00 0.00 H new ATOM 0 HG3 PRO A 32 0.891 -5.653 -0.932 1.00 0.00 H new ATOM 0 HD2 PRO A 32 1.871 -6.962 -3.173 1.00 0.00 H new ATOM 0 HD3 PRO A 32 0.256 -6.288 -3.076 1.00 0.00 H new ATOM 517 N ALA A 33 4.280 -5.129 -3.113 1.00 0.00 N ATOM 518 CA ALA A 33 5.709 -5.418 -3.092 1.00 0.00 C ATOM 519 C ALA A 33 6.007 -6.518 -2.079 1.00 0.00 C ATOM 520 O ALA A 33 6.996 -7.240 -2.199 1.00 0.00 O ATOM 521 CB ALA A 33 6.531 -4.177 -2.779 1.00 0.00 C ATOM 0 H ALA A 33 3.694 -5.946 -2.939 1.00 0.00 H new ATOM 0 HA ALA A 33 5.993 -5.759 -4.088 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.590 -4.434 -2.773 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.347 -3.417 -3.539 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.246 -3.789 -1.801 1.00 0.00 H new ATOM 527 N ARG A 34 5.136 -6.642 -1.084 1.00 0.00 N ATOM 528 CA ARG A 34 5.291 -7.655 -0.048 1.00 0.00 C ATOM 529 C ARG A 34 3.996 -8.441 0.148 1.00 0.00 C ATOM 530 O ARG A 34 4.002 -9.671 0.119 1.00 0.00 O ATOM 531 CB ARG A 34 5.717 -7.010 1.273 1.00 0.00 C ATOM 532 CG ARG A 34 5.218 -5.586 1.447 1.00 0.00 C ATOM 533 CD ARG A 34 6.351 -4.582 1.323 1.00 0.00 C ATOM 534 NE ARG A 34 6.513 -3.789 2.538 1.00 0.00 N ATOM 535 CZ ARG A 34 7.656 -3.217 2.897 1.00 0.00 C ATOM 536 NH1 ARG A 34 8.732 -3.343 2.132 1.00 0.00 N ATOM 537 NH2 ARG A 34 7.725 -2.518 4.022 1.00 0.00 N ATOM 0 H ARG A 34 4.312 -6.051 -0.973 1.00 0.00 H new ATOM 0 HA ARG A 34 6.068 -8.348 -0.371 1.00 0.00 H new ATOM 0 HB2 ARG A 34 5.349 -7.618 2.099 1.00 0.00 H new ATOM 0 HB3 ARG A 34 6.805 -7.014 1.335 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.456 -5.372 0.697 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.743 -5.482 2.423 1.00 0.00 H new ATOM 0 HD2 ARG A 34 7.280 -5.109 1.107 1.00 0.00 H new ATOM 0 HD3 ARG A 34 6.157 -3.919 0.480 1.00 0.00 H new ATOM 0 HE ARG A 34 5.702 -3.668 3.145 1.00 0.00 H new ATOM 0 HH11 ARG A 34 8.682 -3.880 1.266 1.00 0.00 H new ATOM 0 HH12 ARG A 34 9.609 -2.903 2.409 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.899 -2.419 4.613 1.00 0.00 H new ATOM 0 HH22 ARG A 34 8.604 -2.079 4.297 1.00 0.00 H new ATOM 551 N PHE A 35 2.889 -7.727 0.349 1.00 0.00 N ATOM 552 CA PHE A 35 1.592 -8.371 0.551 1.00 0.00 C ATOM 553 C PHE A 35 0.611 -7.423 1.239 1.00 0.00 C ATOM 554 O PHE A 35 0.656 -7.252 2.457 1.00 0.00 O ATOM 555 CB PHE A 35 1.771 -9.651 1.377 1.00 0.00 C ATOM 556 CG PHE A 35 0.565 -10.049 2.183 1.00 0.00 C ATOM 557 CD1 PHE A 35 0.396 -9.588 3.478 1.00 0.00 C ATOM 558 CD2 PHE A 35 -0.394 -10.893 1.646 1.00 0.00 C ATOM 559 CE1 PHE A 35 -0.707 -9.960 4.224 1.00 0.00 C ATOM 560 CE2 PHE A 35 -1.499 -11.268 2.387 1.00 0.00 C ATOM 561 CZ PHE A 35 -1.656 -10.801 3.677 1.00 0.00 C ATOM 0 H PHE A 35 2.864 -6.708 0.376 1.00 0.00 H new ATOM 0 HA PHE A 35 1.178 -8.630 -0.423 1.00 0.00 H new ATOM 0 HB2 PHE A 35 2.028 -10.469 0.704 1.00 0.00 H new ATOM 0 HB3 PHE A 35 2.615 -9.517 2.053 1.00 0.00 H new ATOM 0 HD1 PHE A 35 1.135 -8.930 3.910 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.277 -11.262 0.638 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -0.826 -9.593 5.233 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -2.240 -11.926 1.957 1.00 0.00 H new ATOM 0 HZ PHE A 35 -2.519 -11.093 4.257 1.00 0.00 H new ATOM 571 N SER A 36 -0.274 -6.814 0.444 1.00 0.00 N ATOM 572 CA SER A 36 -1.278 -5.878 0.961 1.00 0.00 C ATOM 573 C SER A 36 -1.633 -4.817 -0.081 1.00 0.00 C ATOM 574 O SER A 36 -0.892 -4.594 -1.035 1.00 0.00 O ATOM 575 CB SER A 36 -0.773 -5.190 2.234 1.00 0.00 C ATOM 576 OG SER A 36 -1.219 -3.847 2.301 1.00 0.00 O ATOM 0 H SER A 36 -0.316 -6.953 -0.566 1.00 0.00 H new ATOM 0 HA SER A 36 -2.173 -6.456 1.194 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.123 -5.737 3.110 1.00 0.00 H new ATOM 0 HB3 SER A 36 0.316 -5.216 2.257 1.00 0.00 H new ATOM 0 HG SER A 36 -0.884 -3.432 3.123 1.00 0.00 H new ATOM 582 N PRO A 37 -2.778 -4.142 0.099 1.00 0.00 N ATOM 583 CA PRO A 37 -3.232 -3.093 -0.821 1.00 0.00 C ATOM 584 C PRO A 37 -2.167 -2.036 -1.058 1.00 0.00 C ATOM 585 O PRO A 37 -1.382 -1.713 -0.166 1.00 0.00 O ATOM 586 CB PRO A 37 -4.442 -2.488 -0.106 1.00 0.00 C ATOM 587 CG PRO A 37 -4.935 -3.573 0.790 1.00 0.00 C ATOM 588 CD PRO A 37 -3.715 -4.342 1.217 1.00 0.00 C ATOM 0 HA PRO A 37 -3.464 -3.489 -1.810 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -4.163 -1.601 0.463 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -5.210 -2.182 -0.817 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -5.458 -3.160 1.653 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.641 -4.219 0.269 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.309 -3.963 2.155 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.939 -5.398 1.370 1.00 0.00 H new ATOM 596 N ASP A 38 -2.149 -1.507 -2.271 1.00 0.00 N ATOM 597 CA ASP A 38 -1.184 -0.487 -2.653 1.00 0.00 C ATOM 598 C ASP A 38 -1.050 -0.424 -4.168 1.00 0.00 C ATOM 599 O ASP A 38 -1.521 0.529 -4.810 1.00 0.00 O ATOM 600 CB ASP A 38 0.180 -0.775 -2.021 1.00 0.00 C ATOM 601 CG ASP A 38 0.549 0.239 -0.957 1.00 0.00 C ATOM 602 OD1 ASP A 38 -0.305 1.084 -0.620 1.00 0.00 O ATOM 603 OD2 ASP A 38 1.695 0.187 -0.462 1.00 0.00 O ATOM 0 H ASP A 38 -2.797 -1.769 -3.014 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.543 0.476 -2.290 1.00 0.00 H new ATOM 0 HB2 ASP A 38 0.170 -1.772 -1.581 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.944 -0.777 -2.798 1.00 0.00 H new ATOM 608 N ASP A 39 -0.408 -1.435 -4.754 1.00 0.00 N ATOM 609 CA ASP A 39 -0.228 -1.473 -6.204 1.00 0.00 C ATOM 610 C ASP A 39 0.711 -0.380 -6.674 1.00 0.00 C ATOM 611 O ASP A 39 1.639 -0.612 -7.449 1.00 0.00 O ATOM 612 CB ASP A 39 -1.593 -1.274 -6.897 1.00 0.00 C ATOM 613 CG ASP A 39 -1.553 -0.376 -8.120 1.00 0.00 C ATOM 614 OD1 ASP A 39 -0.553 -0.417 -8.866 1.00 0.00 O ATOM 615 OD2 ASP A 39 -2.531 0.367 -8.326 1.00 0.00 O ATOM 0 H ASP A 39 -0.009 -2.229 -4.254 1.00 0.00 H new ATOM 0 HA ASP A 39 0.201 -2.441 -6.462 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.983 -2.249 -7.190 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.294 -0.854 -6.176 1.00 0.00 H new ATOM 620 N LYS A 40 0.359 0.818 -6.263 1.00 0.00 N ATOM 621 CA LYS A 40 1.019 2.036 -6.660 1.00 0.00 C ATOM 622 C LYS A 40 0.115 2.680 -7.690 1.00 0.00 C ATOM 623 O LYS A 40 0.560 3.405 -8.578 1.00 0.00 O ATOM 624 CB LYS A 40 2.417 1.779 -7.236 1.00 0.00 C ATOM 625 CG LYS A 40 3.318 0.963 -6.325 1.00 0.00 C ATOM 626 CD LYS A 40 4.174 1.857 -5.442 1.00 0.00 C ATOM 627 CE LYS A 40 3.340 2.924 -4.752 1.00 0.00 C ATOM 628 NZ LYS A 40 2.365 2.333 -3.794 1.00 0.00 N ATOM 0 H LYS A 40 -0.420 0.973 -5.623 1.00 0.00 H new ATOM 0 HA LYS A 40 1.177 2.685 -5.798 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.317 1.261 -8.190 1.00 0.00 H new ATOM 0 HB3 LYS A 40 2.896 2.736 -7.442 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.709 0.309 -5.701 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.961 0.321 -6.927 1.00 0.00 H new ATOM 0 HD2 LYS A 40 4.682 1.250 -4.693 1.00 0.00 H new ATOM 0 HD3 LYS A 40 4.947 2.332 -6.045 1.00 0.00 H new ATOM 0 HE2 LYS A 40 3.998 3.613 -4.222 1.00 0.00 H new ATOM 0 HE3 LYS A 40 2.805 3.507 -5.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.674 3.057 -3.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 1.869 1.540 -4.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 2.870 1.989 -2.952 1.00 0.00 H new ATOM 642 N TYR A 41 -1.179 2.369 -7.549 1.00 0.00 N ATOM 643 CA TYR A 41 -2.206 2.862 -8.441 1.00 0.00 C ATOM 644 C TYR A 41 -1.934 4.295 -8.855 1.00 0.00 C ATOM 645 O TYR A 41 -2.389 5.248 -8.223 1.00 0.00 O ATOM 646 CB TYR A 41 -3.564 2.716 -7.765 1.00 0.00 C ATOM 647 CG TYR A 41 -4.715 2.641 -8.734 1.00 0.00 C ATOM 648 CD1 TYR A 41 -4.860 3.575 -9.748 1.00 0.00 C ATOM 649 CD2 TYR A 41 -5.655 1.628 -8.632 1.00 0.00 C ATOM 650 CE1 TYR A 41 -5.916 3.502 -10.635 1.00 0.00 C ATOM 651 CE2 TYR A 41 -6.710 1.544 -9.515 1.00 0.00 C ATOM 652 CZ TYR A 41 -6.838 2.485 -10.517 1.00 0.00 C ATOM 653 OH TYR A 41 -7.891 2.415 -11.399 1.00 0.00 O ATOM 0 H TYR A 41 -1.533 1.765 -6.807 1.00 0.00 H new ATOM 0 HA TYR A 41 -2.204 2.270 -9.356 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -3.559 1.817 -7.149 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -3.719 3.561 -7.094 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.137 4.371 -9.846 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -5.559 0.892 -7.847 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -6.019 4.239 -11.418 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -7.432 0.746 -9.424 1.00 0.00 H new ATOM 0 HH TYR A 41 -7.621 2.793 -12.262 1.00 0.00 H new ATOM 663 N SER A 42 -1.171 4.419 -9.927 1.00 0.00 N ATOM 664 CA SER A 42 -0.794 5.723 -10.466 1.00 0.00 C ATOM 665 C SER A 42 -1.951 6.371 -11.220 1.00 0.00 C ATOM 666 O SER A 42 -2.728 7.133 -10.647 1.00 0.00 O ATOM 667 CB SER A 42 0.416 5.583 -11.391 1.00 0.00 C ATOM 668 OG SER A 42 1.626 5.798 -10.684 1.00 0.00 O ATOM 0 H SER A 42 -0.795 3.627 -10.449 1.00 0.00 H new ATOM 0 HA SER A 42 -0.534 6.367 -9.626 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.424 4.589 -11.837 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.337 6.299 -12.209 1.00 0.00 H new ATOM 0 HG SER A 42 2.385 5.701 -11.297 1.00 0.00 H new ATOM 674 N ARG A 43 -2.047 6.070 -12.514 1.00 0.00 N ATOM 675 CA ARG A 43 -3.100 6.627 -13.360 1.00 0.00 C ATOM 676 C ARG A 43 -4.385 6.855 -12.572 1.00 0.00 C ATOM 677 O ARG A 43 -5.104 5.911 -12.254 1.00 0.00 O ATOM 678 CB ARG A 43 -3.379 5.697 -14.541 1.00 0.00 C ATOM 679 CG ARG A 43 -4.350 6.280 -15.554 1.00 0.00 C ATOM 680 CD ARG A 43 -4.248 5.571 -16.895 1.00 0.00 C ATOM 681 NE ARG A 43 -4.142 6.514 -18.005 1.00 0.00 N ATOM 682 CZ ARG A 43 -4.100 6.146 -19.281 1.00 0.00 C ATOM 683 NH1 ARG A 43 -4.157 4.862 -19.605 1.00 0.00 N ATOM 684 NH2 ARG A 43 -4.003 7.062 -20.235 1.00 0.00 N ATOM 0 H ARG A 43 -1.407 5.442 -13.000 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.751 7.590 -13.731 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.439 5.466 -15.042 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.780 4.755 -14.165 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.368 6.197 -15.174 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -4.145 7.342 -15.686 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.378 4.914 -16.893 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.124 4.939 -17.039 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.098 7.510 -17.789 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -4.233 4.155 -18.874 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -4.125 4.581 -20.585 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.960 8.051 -19.990 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -3.971 6.777 -21.214 1.00 0.00 H new ATOM 698 N GLN A 44 -4.669 8.116 -12.266 1.00 0.00 N ATOM 699 CA GLN A 44 -5.872 8.469 -11.519 1.00 0.00 C ATOM 700 C GLN A 44 -6.184 9.955 -11.663 1.00 0.00 C ATOM 701 O GLN A 44 -5.844 10.757 -10.795 1.00 0.00 O ATOM 702 CB GLN A 44 -5.705 8.112 -10.040 1.00 0.00 C ATOM 703 CG GLN A 44 -6.867 8.567 -9.170 1.00 0.00 C ATOM 704 CD GLN A 44 -6.721 8.130 -7.726 1.00 0.00 C ATOM 705 OE1 GLN A 44 -7.043 6.995 -7.373 1.00 0.00 O ATOM 706 NE2 GLN A 44 -6.236 9.032 -6.881 1.00 0.00 N ATOM 0 H GLN A 44 -4.084 8.911 -12.523 1.00 0.00 H new ATOM 0 HA GLN A 44 -6.705 7.899 -11.930 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.592 7.032 -9.946 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.785 8.562 -9.668 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.943 9.654 -9.211 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -7.797 8.167 -9.574 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.982 9.961 -7.217 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.117 8.796 -5.896 1.00 0.00 H new ATOM 715 N ARG A 45 -6.835 10.314 -12.766 1.00 0.00 N ATOM 716 CA ARG A 45 -7.193 11.704 -13.020 1.00 0.00 C ATOM 717 C ARG A 45 -8.592 11.809 -13.621 1.00 0.00 C ATOM 718 O ARG A 45 -9.585 11.863 -12.897 1.00 0.00 O ATOM 719 CB ARG A 45 -6.170 12.352 -13.954 1.00 0.00 C ATOM 720 CG ARG A 45 -4.826 12.617 -13.295 1.00 0.00 C ATOM 721 CD ARG A 45 -4.270 13.975 -13.689 1.00 0.00 C ATOM 722 NE ARG A 45 -4.415 14.233 -15.119 1.00 0.00 N ATOM 723 CZ ARG A 45 -3.623 13.706 -16.046 1.00 0.00 C ATOM 724 NH1 ARG A 45 -2.636 12.893 -15.695 1.00 0.00 N ATOM 725 NH2 ARG A 45 -3.818 13.988 -17.327 1.00 0.00 N ATOM 0 H ARG A 45 -7.124 9.663 -13.496 1.00 0.00 H new ATOM 0 HA ARG A 45 -7.191 12.233 -12.067 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -6.020 11.706 -14.819 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -6.575 13.293 -14.326 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -4.935 12.568 -12.212 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.120 11.837 -13.580 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -4.784 14.754 -13.126 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -3.216 14.028 -13.416 1.00 0.00 H new ATOM 0 HE ARG A 45 -5.166 14.852 -15.423 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -2.484 12.671 -14.711 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -2.029 12.490 -16.409 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -4.577 14.611 -17.602 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.209 13.582 -18.037 1.00 0.00 H new ATOM 739 N VAL A 46 -8.664 11.841 -14.949 1.00 0.00 N ATOM 740 CA VAL A 46 -9.943 11.944 -15.643 1.00 0.00 C ATOM 741 C VAL A 46 -9.801 11.583 -17.117 1.00 0.00 C ATOM 742 O VAL A 46 -10.238 12.329 -17.994 1.00 0.00 O ATOM 743 CB VAL A 46 -10.530 13.363 -15.532 1.00 0.00 C ATOM 744 CG1 VAL A 46 -9.761 14.329 -16.420 1.00 0.00 C ATOM 745 CG2 VAL A 46 -12.008 13.358 -15.892 1.00 0.00 C ATOM 0 H VAL A 46 -7.852 11.797 -15.565 1.00 0.00 H new ATOM 0 HA VAL A 46 -10.620 11.238 -15.161 1.00 0.00 H new ATOM 0 HB VAL A 46 -10.432 13.698 -14.499 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -10.190 15.327 -16.329 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -8.716 14.353 -16.111 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -9.825 14.000 -17.457 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -12.406 14.369 -15.808 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -12.132 13.003 -16.915 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -12.546 12.698 -15.211 1.00 0.00 H new ATOM 755 N THR A 47 -9.187 10.435 -17.385 1.00 0.00 N ATOM 756 CA THR A 47 -8.986 9.978 -18.756 1.00 0.00 C ATOM 757 C THR A 47 -9.741 8.679 -19.018 1.00 0.00 C ATOM 758 O THR A 47 -10.359 8.509 -20.069 1.00 0.00 O ATOM 759 CB THR A 47 -7.492 9.760 -19.061 1.00 0.00 C ATOM 760 OG1 THR A 47 -7.300 9.238 -20.382 1.00 0.00 O ATOM 761 CG2 THR A 47 -6.871 8.792 -18.066 1.00 0.00 C ATOM 0 H THR A 47 -8.820 9.805 -16.672 1.00 0.00 H new ATOM 0 HA THR A 47 -9.373 10.759 -19.410 1.00 0.00 H new ATOM 0 HB THR A 47 -7.008 10.733 -18.982 1.00 0.00 H new ATOM 0 HG1 THR A 47 -6.342 9.111 -20.548 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.816 8.654 -18.302 1.00 0.00 H new ATOM 0 HG22 THR A 47 -6.968 9.195 -17.058 1.00 0.00 H new ATOM 0 HG23 THR A 47 -7.384 7.832 -18.124 1.00 0.00 H new ATOM 769 N LEU A 48 -9.688 7.766 -18.053 1.00 0.00 N ATOM 770 CA LEU A 48 -10.367 6.482 -18.177 1.00 0.00 C ATOM 771 C LEU A 48 -9.866 5.502 -17.121 1.00 0.00 C ATOM 772 O LEU A 48 -9.692 4.315 -17.395 1.00 0.00 O ATOM 773 CB LEU A 48 -10.156 5.899 -19.575 1.00 0.00 C ATOM 774 CG LEU A 48 -11.431 5.731 -20.406 1.00 0.00 C ATOM 775 CD1 LEU A 48 -11.114 5.086 -21.746 1.00 0.00 C ATOM 776 CD2 LEU A 48 -12.458 4.906 -19.646 1.00 0.00 C ATOM 0 H LEU A 48 -9.182 7.892 -17.177 1.00 0.00 H new ATOM 0 HA LEU A 48 -11.433 6.645 -18.021 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -9.467 6.544 -20.121 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -9.673 4.927 -19.478 1.00 0.00 H new ATOM 0 HG LEU A 48 -11.853 6.719 -20.592 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -12.032 4.975 -22.323 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -10.414 5.715 -22.296 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -10.668 4.105 -21.581 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -13.358 4.797 -20.252 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -12.045 3.921 -19.429 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.709 5.408 -18.712 1.00 0.00 H new ATOM 788 N LYS A 49 -9.639 6.008 -15.914 1.00 0.00 N ATOM 789 CA LYS A 49 -9.159 5.179 -14.815 1.00 0.00 C ATOM 790 C LYS A 49 -10.042 3.949 -14.641 1.00 0.00 C ATOM 791 O LYS A 49 -11.257 4.062 -14.476 1.00 0.00 O ATOM 792 CB LYS A 49 -9.126 5.986 -13.516 1.00 0.00 C ATOM 793 CG LYS A 49 -10.499 6.209 -12.904 1.00 0.00 C ATOM 794 CD LYS A 49 -10.787 5.202 -11.801 1.00 0.00 C ATOM 795 CE LYS A 49 -10.518 5.792 -10.426 1.00 0.00 C ATOM 796 NZ LYS A 49 -11.402 6.954 -10.137 1.00 0.00 N ATOM 0 H LYS A 49 -9.780 6.989 -15.672 1.00 0.00 H new ATOM 0 HA LYS A 49 -8.148 4.849 -15.054 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -8.495 5.470 -12.793 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -8.663 6.953 -13.710 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -10.559 7.220 -12.500 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -11.261 6.130 -13.679 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -11.826 4.880 -11.863 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -10.169 4.316 -11.945 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -10.667 5.025 -9.666 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -9.476 6.104 -10.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -11.576 7.011 -9.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -10.942 7.829 -10.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -12.307 6.835 -10.636 1.00 0.00 H new ATOM 810 N LYS A 50 -9.424 2.773 -14.683 1.00 0.00 N ATOM 811 CA LYS A 50 -10.157 1.521 -14.532 1.00 0.00 C ATOM 812 C LYS A 50 -9.761 0.807 -13.244 1.00 0.00 C ATOM 813 O LYS A 50 -10.590 0.602 -12.357 1.00 0.00 O ATOM 814 CB LYS A 50 -9.899 0.610 -15.733 1.00 0.00 C ATOM 815 CG LYS A 50 -10.663 1.019 -16.982 1.00 0.00 C ATOM 816 CD LYS A 50 -10.226 0.209 -18.192 1.00 0.00 C ATOM 817 CE LYS A 50 -10.732 -1.222 -18.117 1.00 0.00 C ATOM 818 NZ LYS A 50 -11.662 -1.542 -19.234 1.00 0.00 N ATOM 0 H LYS A 50 -8.420 2.661 -14.820 1.00 0.00 H new ATOM 0 HA LYS A 50 -11.220 1.756 -14.481 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -8.832 0.608 -15.954 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -10.172 -0.412 -15.469 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.732 0.882 -16.817 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -10.504 2.080 -17.176 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -10.599 0.681 -19.101 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -9.138 0.208 -18.257 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -9.885 -1.908 -18.142 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -11.241 -1.378 -17.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -11.984 -2.527 -19.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -12.483 -0.905 -19.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -11.170 -1.418 -20.142 1.00 0.00 H new ATOM 832 N ARG A 51 -8.491 0.427 -13.149 1.00 0.00 N ATOM 833 CA ARG A 51 -7.989 -0.269 -11.969 1.00 0.00 C ATOM 834 C ARG A 51 -6.514 -0.621 -12.124 1.00 0.00 C ATOM 835 O ARG A 51 -6.020 -0.797 -13.238 1.00 0.00 O ATOM 836 CB ARG A 51 -8.802 -1.542 -11.723 1.00 0.00 C ATOM 837 CG ARG A 51 -8.519 -2.646 -12.728 1.00 0.00 C ATOM 838 CD ARG A 51 -9.795 -3.359 -13.147 1.00 0.00 C ATOM 839 NE ARG A 51 -10.203 -4.366 -12.172 1.00 0.00 N ATOM 840 CZ ARG A 51 -11.318 -5.082 -12.274 1.00 0.00 C ATOM 841 NH1 ARG A 51 -12.134 -4.900 -13.303 1.00 0.00 N ATOM 842 NH2 ARG A 51 -11.619 -5.981 -11.347 1.00 0.00 N ATOM 0 H ARG A 51 -7.791 0.589 -13.873 1.00 0.00 H new ATOM 0 HA ARG A 51 -8.094 0.399 -11.114 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -8.589 -1.911 -10.720 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -9.864 -1.297 -11.754 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -8.032 -2.223 -13.607 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -7.825 -3.365 -12.294 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -10.595 -2.629 -13.271 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -9.644 -3.833 -14.117 1.00 0.00 H new ATOM 0 HE ARG A 51 -9.598 -4.529 -11.367 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -11.907 -4.209 -14.018 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -12.989 -5.451 -13.379 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -10.994 -6.124 -10.554 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -12.475 -6.529 -11.427 1.00 0.00 H new ATOM 856 N PHE A 52 -5.819 -0.745 -10.997 1.00 0.00 N ATOM 857 CA PHE A 52 -4.408 -1.103 -11.004 1.00 0.00 C ATOM 858 C PHE A 52 -4.152 -2.234 -10.020 1.00 0.00 C ATOM 859 O PHE A 52 -3.322 -2.102 -9.121 1.00 0.00 O ATOM 860 CB PHE A 52 -3.500 0.092 -10.656 1.00 0.00 C ATOM 861 CG PHE A 52 -3.233 1.020 -11.809 1.00 0.00 C ATOM 862 CD1 PHE A 52 -4.274 1.588 -12.525 1.00 0.00 C ATOM 863 CD2 PHE A 52 -1.931 1.318 -12.178 1.00 0.00 C ATOM 864 CE1 PHE A 52 -4.019 2.436 -13.587 1.00 0.00 C ATOM 865 CE2 PHE A 52 -1.668 2.162 -13.237 1.00 0.00 C ATOM 866 CZ PHE A 52 -2.714 2.723 -13.944 1.00 0.00 C ATOM 0 H PHE A 52 -6.213 -0.602 -10.067 1.00 0.00 H new ATOM 0 HA PHE A 52 -4.164 -1.424 -12.017 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -3.959 0.659 -9.847 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -2.549 -0.286 -10.281 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -5.295 1.366 -12.251 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -1.110 0.883 -11.628 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -4.838 2.874 -14.137 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -0.648 2.384 -13.513 1.00 0.00 H new ATOM 0 HZ PHE A 52 -2.513 3.384 -14.774 1.00 0.00 H new ATOM 876 N GLY A 53 -4.854 -3.353 -10.189 1.00 0.00 N ATOM 877 CA GLY A 53 -4.644 -4.468 -9.292 1.00 0.00 C ATOM 878 C GLY A 53 -5.660 -5.581 -9.420 1.00 0.00 C ATOM 879 O GLY A 53 -6.561 -5.532 -10.256 1.00 0.00 O ATOM 0 H GLY A 53 -5.551 -3.503 -10.918 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -3.650 -4.879 -9.471 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -4.656 -4.099 -8.266 1.00 0.00 H new ATOM 883 N LEU A 54 -5.491 -6.593 -8.573 1.00 0.00 N ATOM 884 CA LEU A 54 -6.370 -7.751 -8.561 1.00 0.00 C ATOM 885 C LEU A 54 -6.628 -8.218 -7.131 1.00 0.00 C ATOM 886 O LEU A 54 -6.242 -7.552 -6.171 1.00 0.00 O ATOM 887 CB LEU A 54 -5.746 -8.888 -9.374 1.00 0.00 C ATOM 888 CG LEU A 54 -4.227 -9.012 -9.249 1.00 0.00 C ATOM 889 CD1 LEU A 54 -3.786 -10.444 -9.503 1.00 0.00 C ATOM 890 CD2 LEU A 54 -3.532 -8.060 -10.212 1.00 0.00 C ATOM 0 H LEU A 54 -4.743 -6.630 -7.880 1.00 0.00 H new ATOM 0 HA LEU A 54 -7.322 -7.466 -9.010 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -6.199 -9.829 -9.062 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -5.999 -8.745 -10.425 1.00 0.00 H new ATOM 0 HG LEU A 54 -3.943 -8.740 -8.232 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -2.702 -10.513 -9.410 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -4.256 -11.104 -8.774 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -4.083 -10.743 -10.508 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -2.452 -8.162 -10.109 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -3.823 -8.300 -11.235 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -3.823 -7.035 -9.983 1.00 0.00 H new ATOM 902 N VAL A 55 -7.281 -9.367 -6.998 1.00 0.00 N ATOM 903 CA VAL A 55 -7.588 -9.923 -5.687 1.00 0.00 C ATOM 904 C VAL A 55 -7.087 -11.358 -5.569 1.00 0.00 C ATOM 905 O VAL A 55 -7.869 -12.306 -5.628 1.00 0.00 O ATOM 906 CB VAL A 55 -9.102 -9.896 -5.406 1.00 0.00 C ATOM 907 CG1 VAL A 55 -9.861 -10.626 -6.502 1.00 0.00 C ATOM 908 CG2 VAL A 55 -9.401 -10.503 -4.044 1.00 0.00 C ATOM 0 H VAL A 55 -7.608 -9.931 -7.783 1.00 0.00 H new ATOM 0 HA VAL A 55 -7.078 -9.300 -4.952 1.00 0.00 H new ATOM 0 HB VAL A 55 -9.434 -8.858 -5.397 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -10.929 -10.597 -6.286 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -9.671 -10.143 -7.460 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -9.528 -11.663 -6.546 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -10.475 -10.476 -3.861 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -9.055 -11.536 -4.022 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -8.887 -9.932 -3.271 1.00 0.00 H new ATOM 918 N PRO A 56 -5.768 -11.534 -5.401 1.00 0.00 N ATOM 919 CA PRO A 56 -5.157 -12.861 -5.274 1.00 0.00 C ATOM 920 C PRO A 56 -5.491 -13.525 -3.943 1.00 0.00 C ATOM 921 O PRO A 56 -4.598 -13.929 -3.198 1.00 0.00 O ATOM 922 CB PRO A 56 -3.658 -12.569 -5.366 1.00 0.00 C ATOM 923 CG PRO A 56 -3.517 -11.166 -4.888 1.00 0.00 C ATOM 924 CD PRO A 56 -4.768 -10.453 -5.322 1.00 0.00 C ATOM 0 HA PRO A 56 -5.518 -13.553 -6.035 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -3.082 -13.258 -4.748 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -3.295 -12.678 -6.388 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -3.405 -11.132 -3.804 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -2.631 -10.695 -5.315 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -5.062 -9.685 -4.606 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -4.635 -9.958 -6.284 1.00 0.00 H new ATOM 932 N GLY A 57 -6.782 -13.634 -3.650 1.00 0.00 N ATOM 933 CA GLY A 57 -7.210 -14.250 -2.407 1.00 0.00 C ATOM 934 C GLY A 57 -7.505 -15.729 -2.564 1.00 0.00 C ATOM 935 O GLY A 57 -6.640 -16.500 -2.982 1.00 0.00 O ATOM 0 H GLY A 57 -7.539 -13.307 -4.250 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -6.435 -14.115 -1.653 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -8.102 -13.742 -2.041 1.00 0.00 H new ATOM 939 N GLN A 58 -8.728 -16.126 -2.229 1.00 0.00 N ATOM 940 CA GLN A 58 -9.135 -17.522 -2.335 1.00 0.00 C ATOM 941 C GLN A 58 -8.405 -18.382 -1.309 1.00 0.00 C ATOM 942 O GLN A 58 -8.796 -18.345 -0.123 1.00 0.00 O ATOM 943 CB GLN A 58 -8.860 -18.047 -3.746 1.00 0.00 C ATOM 944 CG GLN A 58 -9.359 -19.464 -3.977 1.00 0.00 C ATOM 945 CD GLN A 58 -9.147 -19.929 -5.405 1.00 0.00 C ATOM 946 OE1 GLN A 58 -8.481 -19.260 -6.195 1.00 0.00 O ATOM 947 NE2 GLN A 58 -9.716 -21.080 -5.743 1.00 0.00 N ATOM 948 OXT GLN A 58 -7.450 -19.086 -1.699 1.00 0.00 O ATOM 0 H GLN A 58 -9.455 -15.500 -1.882 1.00 0.00 H new ATOM 0 HA GLN A 58 -10.205 -17.580 -2.134 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -9.331 -17.382 -4.470 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -7.787 -18.014 -3.934 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -8.844 -20.143 -3.297 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -10.421 -19.516 -3.735 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -10.260 -21.602 -5.055 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -9.610 -21.443 -6.690 1.00 0.00 H new