USER MOD reduce.3.24.130724 H: found=0, std=0, add=500, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 500 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 17 HIS : no HE2:sc= -0.0665 K(o=0.079,f=-1.2) USER MOD Set 1.2: A 62 TYR OH : rot 180:sc= 0.145 USER MOD Set 2.1: A 7 THR OG1 : rot -128:sc= -0.0532 USER MOD Set 2.2: A 65 THR OG1 : rot 180:sc= 0.0227 USER MOD Set 3.1: A 3 HIS : no HD1:sc= -0.39 X(o=-0.67,f=-0.99) USER MOD Set 3.2: A 41 GLN : amide:sc= -0.284 K(o=-0.67,f=-5.2!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -136:sc= -0.766! (180deg=-4.03!) USER MOD Single : A 2 THR OG1 : rot -120:sc= -0.299 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 23:sc= 0.682 USER MOD Single : A 19 LYS NZ :NH3+ -146:sc= 1.27 (180deg=0.0784!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -1.44 K(o=-1.4,f=-0.53) USER MOD Single : A 30 SER OG : rot -13:sc= 0.946 USER MOD Single : A 34 SER OG : rot -160:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 140:sc= -0.62 USER MOD Single : A 48 THR OG1 : rot 97:sc= 0.601 USER MOD Single : A 49 SER OG : rot 180:sc= 0.151 USER MOD Single : A 54 THR OG1 : rot 80:sc= 0.589 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.617 -3.244 -6.747 1.00 0.00 N ATOM 2 CA MET A 1 1.228 -2.522 -5.608 1.00 0.00 C ATOM 3 C MET A 1 0.332 -2.617 -4.373 1.00 0.00 C ATOM 4 O MET A 1 0.243 -3.673 -3.753 1.00 0.00 O ATOM 5 CB MET A 1 1.490 -1.056 -5.976 1.00 0.00 C ATOM 6 CG MET A 1 2.502 -0.375 -5.066 1.00 0.00 C ATOM 7 SD MET A 1 3.907 0.312 -5.963 1.00 0.00 S ATOM 8 CE MET A 1 3.856 2.018 -5.409 1.00 0.00 C ATOM 0 H1 MET A 1 1.344 -3.808 -7.231 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.133 -3.873 -6.397 1.00 0.00 H new ATOM 0 H3 MET A 1 0.210 -2.558 -7.415 1.00 0.00 H new ATOM 0 HA MET A 1 2.184 -2.991 -5.375 1.00 0.00 H new ATOM 0 HB2 MET A 1 1.846 -1.006 -7.005 1.00 0.00 H new ATOM 0 HB3 MET A 1 0.550 -0.506 -5.937 1.00 0.00 H new ATOM 0 HG2 MET A 1 2.006 0.423 -4.513 1.00 0.00 H new ATOM 0 HG3 MET A 1 2.864 -1.095 -4.332 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.666 2.577 -5.877 1.00 0.00 H new ATOM 0 HE2 MET A 1 2.900 2.462 -5.687 1.00 0.00 H new ATOM 0 HE3 MET A 1 3.970 2.052 -4.326 1.00 0.00 H new ATOM 20 N THR A 2 -0.349 -1.528 -4.039 1.00 0.00 N ATOM 21 CA THR A 2 -1.161 -1.476 -2.833 1.00 0.00 C ATOM 22 C THR A 2 -2.419 -0.640 -3.059 1.00 0.00 C ATOM 23 O THR A 2 -2.933 -0.575 -4.176 1.00 0.00 O ATOM 24 CB THR A 2 -0.347 -0.881 -1.674 1.00 0.00 C ATOM 25 OG1 THR A 2 0.850 -0.288 -2.193 1.00 0.00 O ATOM 26 CG2 THR A 2 0.013 -1.947 -0.650 1.00 0.00 C ATOM 0 H THR A 2 -0.354 -0.668 -4.588 1.00 0.00 H new ATOM 0 HA THR A 2 -1.460 -2.493 -2.581 1.00 0.00 H new ATOM 0 HB THR A 2 -0.955 -0.125 -1.177 1.00 0.00 H new ATOM 0 HG1 THR A 2 1.631 -0.725 -1.794 1.00 0.00 H new ATOM 0 HG21 THR A 2 0.589 -1.496 0.158 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.899 -2.385 -0.245 1.00 0.00 H new ATOM 0 HG23 THR A 2 0.608 -2.725 -1.129 1.00 0.00 H new ATOM 34 N HIS A 3 -2.901 0.010 -2.008 1.00 0.00 N ATOM 35 CA HIS A 3 -4.121 0.798 -2.097 1.00 0.00 C ATOM 36 C HIS A 3 -3.831 2.206 -2.620 1.00 0.00 C ATOM 37 O HIS A 3 -2.682 2.641 -2.650 1.00 0.00 O ATOM 38 CB HIS A 3 -4.836 0.845 -0.734 1.00 0.00 C ATOM 39 CG HIS A 3 -4.073 1.501 0.382 1.00 0.00 C ATOM 40 ND1 HIS A 3 -3.406 0.791 1.356 1.00 0.00 N ATOM 41 CD2 HIS A 3 -3.924 2.803 0.707 1.00 0.00 C ATOM 42 CE1 HIS A 3 -2.883 1.627 2.231 1.00 0.00 C ATOM 43 NE2 HIS A 3 -3.184 2.855 1.860 1.00 0.00 N ATOM 0 H HIS A 3 -2.466 0.007 -1.086 1.00 0.00 H new ATOM 0 HA HIS A 3 -4.787 0.314 -2.811 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -5.783 1.370 -0.859 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -5.075 -0.176 -0.435 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -4.316 3.648 0.160 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -2.307 1.352 3.102 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -2.911 3.706 2.351 1.00 0.00 H new ATOM 52 N LEU A 4 -4.877 2.908 -3.038 1.00 0.00 N ATOM 53 CA LEU A 4 -4.732 4.262 -3.561 1.00 0.00 C ATOM 54 C LEU A 4 -5.715 5.204 -2.876 1.00 0.00 C ATOM 55 O LEU A 4 -6.673 4.758 -2.246 1.00 0.00 O ATOM 56 CB LEU A 4 -4.950 4.284 -5.078 1.00 0.00 C ATOM 57 CG LEU A 4 -6.279 3.701 -5.558 1.00 0.00 C ATOM 58 CD1 LEU A 4 -7.177 4.800 -6.106 1.00 0.00 C ATOM 59 CD2 LEU A 4 -6.039 2.632 -6.612 1.00 0.00 C ATOM 0 H LEU A 4 -5.836 2.562 -3.025 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.717 4.601 -3.353 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.879 5.315 -5.423 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.138 3.733 -5.553 1.00 0.00 H new ATOM 0 HG LEU A 4 -6.782 3.240 -4.708 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.119 4.366 -6.443 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.374 5.533 -5.323 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.682 5.290 -6.945 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.995 2.227 -6.944 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.516 3.070 -7.462 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.433 1.832 -6.187 1.00 0.00 H new ATOM 71 N LYS A 5 -5.474 6.500 -3.003 1.00 0.00 N ATOM 72 CA LYS A 5 -6.328 7.503 -2.386 1.00 0.00 C ATOM 73 C LYS A 5 -7.017 8.348 -3.455 1.00 0.00 C ATOM 74 O LYS A 5 -6.361 8.899 -4.338 1.00 0.00 O ATOM 75 CB LYS A 5 -5.499 8.396 -1.457 1.00 0.00 C ATOM 76 CG LYS A 5 -6.327 9.385 -0.659 1.00 0.00 C ATOM 77 CD LYS A 5 -5.557 10.668 -0.401 1.00 0.00 C ATOM 78 CE LYS A 5 -6.137 11.835 -1.184 1.00 0.00 C ATOM 79 NZ LYS A 5 -6.551 12.948 -0.291 1.00 0.00 N ATOM 0 H LYS A 5 -4.690 6.883 -3.531 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.095 6.997 -1.799 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.939 7.765 -0.767 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.769 8.944 -2.052 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.246 9.612 -1.199 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.618 8.936 0.291 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.578 10.898 0.664 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.512 10.528 -0.677 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.397 12.198 -1.897 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.996 11.494 -1.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.941 13.725 -0.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.276 12.609 0.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.726 13.291 0.242 1.00 0.00 H new ATOM 93 N ILE A 6 -8.338 8.439 -3.377 1.00 0.00 N ATOM 94 CA ILE A 6 -9.104 9.221 -4.338 1.00 0.00 C ATOM 95 C ILE A 6 -9.093 10.699 -3.941 1.00 0.00 C ATOM 96 O ILE A 6 -9.159 11.034 -2.758 1.00 0.00 O ATOM 97 CB ILE A 6 -10.553 8.695 -4.463 1.00 0.00 C ATOM 98 CG1 ILE A 6 -11.338 9.514 -5.488 1.00 0.00 C ATOM 99 CG2 ILE A 6 -11.256 8.706 -3.113 1.00 0.00 C ATOM 100 CD1 ILE A 6 -12.276 8.682 -6.336 1.00 0.00 C ATOM 0 H ILE A 6 -8.901 7.982 -2.659 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.633 9.117 -5.316 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.508 7.663 -4.811 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -11.914 10.278 -4.966 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -10.636 10.034 -6.140 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -12.273 8.331 -3.229 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.713 8.070 -2.415 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.287 9.725 -2.727 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -12.800 9.328 -7.040 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -11.704 7.935 -6.886 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -13.001 8.183 -5.693 1.00 0.00 H new ATOM 112 N THR A 7 -8.992 11.581 -4.925 1.00 0.00 N ATOM 113 CA THR A 7 -8.799 12.994 -4.654 1.00 0.00 C ATOM 114 C THR A 7 -9.939 13.839 -5.203 1.00 0.00 C ATOM 115 O THR A 7 -10.396 14.776 -4.548 1.00 0.00 O ATOM 116 CB THR A 7 -7.462 13.478 -5.251 1.00 0.00 C ATOM 117 OG1 THR A 7 -6.681 12.346 -5.665 1.00 0.00 O ATOM 118 CG2 THR A 7 -6.675 14.294 -4.241 1.00 0.00 C ATOM 0 H THR A 7 -9.041 11.342 -5.915 1.00 0.00 H new ATOM 0 HA THR A 7 -8.781 13.115 -3.571 1.00 0.00 H new ATOM 0 HB THR A 7 -7.681 14.113 -6.110 1.00 0.00 H new ATOM 0 HG1 THR A 7 -5.786 12.404 -5.270 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.737 14.622 -4.690 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.259 15.165 -3.943 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.463 13.682 -3.364 1.00 0.00 H new ATOM 126 N GLY A 8 -10.408 13.494 -6.394 1.00 0.00 N ATOM 127 CA GLY A 8 -11.456 14.270 -7.029 1.00 0.00 C ATOM 128 C GLY A 8 -12.768 14.206 -6.278 1.00 0.00 C ATOM 129 O GLY A 8 -13.597 15.109 -6.386 1.00 0.00 O ATOM 0 H GLY A 8 -10.082 12.691 -6.932 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -11.137 15.309 -7.106 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -11.606 13.907 -8.046 1.00 0.00 H new ATOM 133 N MET A 9 -12.941 13.144 -5.504 1.00 0.00 N ATOM 134 CA MET A 9 -14.157 12.930 -4.725 1.00 0.00 C ATOM 135 C MET A 9 -13.994 11.704 -3.845 1.00 0.00 C ATOM 136 O MET A 9 -14.123 10.572 -4.302 1.00 0.00 O ATOM 137 CB MET A 9 -15.398 12.780 -5.620 1.00 0.00 C ATOM 138 CG MET A 9 -15.161 12.006 -6.909 1.00 0.00 C ATOM 139 SD MET A 9 -16.384 12.390 -8.179 1.00 0.00 S ATOM 140 CE MET A 9 -15.355 13.204 -9.402 1.00 0.00 C ATOM 0 H MET A 9 -12.245 12.406 -5.397 1.00 0.00 H new ATOM 0 HA MET A 9 -14.312 13.811 -4.102 1.00 0.00 H new ATOM 0 HB2 MET A 9 -16.182 12.280 -5.051 1.00 0.00 H new ATOM 0 HB3 MET A 9 -15.770 13.773 -5.871 1.00 0.00 H new ATOM 0 HG2 MET A 9 -14.165 12.233 -7.288 1.00 0.00 H new ATOM 0 HG3 MET A 9 -15.185 10.937 -6.697 1.00 0.00 H new ATOM 0 HE1 MET A 9 -15.968 13.503 -10.252 1.00 0.00 H new ATOM 0 HE2 MET A 9 -14.893 14.087 -8.960 1.00 0.00 H new ATOM 0 HE3 MET A 9 -14.578 12.518 -9.738 1.00 0.00 H new ATOM 150 N THR A 10 -13.703 11.949 -2.582 1.00 0.00 N ATOM 151 CA THR A 10 -13.442 10.889 -1.621 1.00 0.00 C ATOM 152 C THR A 10 -14.745 10.192 -1.213 1.00 0.00 C ATOM 153 O THR A 10 -14.754 9.020 -0.838 1.00 0.00 O ATOM 154 CB THR A 10 -12.708 11.485 -0.387 1.00 0.00 C ATOM 155 OG1 THR A 10 -11.310 11.171 -0.449 1.00 0.00 O ATOM 156 CG2 THR A 10 -13.284 10.988 0.929 1.00 0.00 C ATOM 0 H THR A 10 -13.640 12.889 -2.191 1.00 0.00 H new ATOM 0 HA THR A 10 -12.803 10.134 -2.079 1.00 0.00 H new ATOM 0 HB THR A 10 -12.852 12.565 -0.420 1.00 0.00 H new ATOM 0 HG1 THR A 10 -10.854 11.551 0.331 1.00 0.00 H new ATOM 0 HG21 THR A 10 -12.735 11.435 1.758 1.00 0.00 H new ATOM 0 HG22 THR A 10 -14.335 11.270 0.996 1.00 0.00 H new ATOM 0 HG23 THR A 10 -13.195 9.903 0.978 1.00 0.00 H new ATOM 164 N CYS A 11 -15.839 10.934 -1.326 1.00 0.00 N ATOM 165 CA CYS A 11 -17.165 10.482 -0.911 1.00 0.00 C ATOM 166 C CYS A 11 -17.615 9.178 -1.579 1.00 0.00 C ATOM 167 O CYS A 11 -17.140 8.797 -2.654 1.00 0.00 O ATOM 168 CB CYS A 11 -18.168 11.591 -1.205 1.00 0.00 C ATOM 169 SG CYS A 11 -17.446 13.010 -2.067 1.00 0.00 S ATOM 0 H CYS A 11 -15.833 11.878 -1.713 1.00 0.00 H new ATOM 0 HA CYS A 11 -17.113 10.264 0.156 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -18.980 11.185 -1.808 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -18.607 11.931 -0.267 1.00 0.00 H new ATOM 174 N ASP A 12 -18.570 8.530 -0.920 1.00 0.00 N ATOM 175 CA ASP A 12 -19.122 7.246 -1.346 1.00 0.00 C ATOM 176 C ASP A 12 -19.877 7.388 -2.674 1.00 0.00 C ATOM 177 O ASP A 12 -20.154 8.510 -3.110 1.00 0.00 O ATOM 178 CB ASP A 12 -20.026 6.716 -0.213 1.00 0.00 C ATOM 179 CG ASP A 12 -21.190 5.855 -0.670 1.00 0.00 C ATOM 180 OD1 ASP A 12 -22.234 6.416 -1.061 1.00 0.00 O ATOM 181 OD2 ASP A 12 -21.072 4.613 -0.608 1.00 0.00 O ATOM 0 H ASP A 12 -18.990 8.887 -0.061 1.00 0.00 H new ATOM 0 HA ASP A 12 -18.322 6.529 -1.529 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -19.414 6.136 0.478 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -20.419 7.566 0.345 1.00 0.00 H new ATOM 186 N SER A 13 -20.174 6.246 -3.311 1.00 0.00 N ATOM 187 CA SER A 13 -20.818 6.185 -4.627 1.00 0.00 C ATOM 188 C SER A 13 -19.778 6.419 -5.716 1.00 0.00 C ATOM 189 O SER A 13 -19.587 5.580 -6.601 1.00 0.00 O ATOM 190 CB SER A 13 -21.983 7.175 -4.746 1.00 0.00 C ATOM 191 OG SER A 13 -22.857 7.069 -3.631 1.00 0.00 O ATOM 0 H SER A 13 -19.970 5.327 -2.919 1.00 0.00 H new ATOM 0 HA SER A 13 -21.246 5.190 -4.751 1.00 0.00 H new ATOM 0 HB2 SER A 13 -21.596 8.192 -4.814 1.00 0.00 H new ATOM 0 HB3 SER A 13 -22.536 6.983 -5.666 1.00 0.00 H new ATOM 0 HG SER A 13 -22.374 6.679 -2.873 1.00 0.00 H new ATOM 197 N CYS A 14 -19.088 7.549 -5.636 1.00 0.00 N ATOM 198 CA CYS A 14 -17.929 7.783 -6.474 1.00 0.00 C ATOM 199 C CYS A 14 -16.844 6.789 -6.084 1.00 0.00 C ATOM 200 O CYS A 14 -16.260 6.116 -6.938 1.00 0.00 O ATOM 201 CB CYS A 14 -17.442 9.221 -6.302 1.00 0.00 C ATOM 202 SG CYS A 14 -18.711 10.352 -5.681 1.00 0.00 S ATOM 0 H CYS A 14 -19.313 8.314 -5.000 1.00 0.00 H new ATOM 0 HA CYS A 14 -18.186 7.643 -7.524 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -16.595 9.228 -5.616 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -17.079 9.589 -7.261 1.00 0.00 H new ATOM 207 N ALA A 15 -16.613 6.674 -4.777 1.00 0.00 N ATOM 208 CA ALA A 15 -15.725 5.656 -4.229 1.00 0.00 C ATOM 209 C ALA A 15 -16.410 4.288 -4.246 1.00 0.00 C ATOM 210 O ALA A 15 -16.602 3.659 -3.209 1.00 0.00 O ATOM 211 CB ALA A 15 -15.295 6.030 -2.815 1.00 0.00 C ATOM 0 H ALA A 15 -17.034 7.281 -4.074 1.00 0.00 H new ATOM 0 HA ALA A 15 -14.832 5.599 -4.852 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -14.632 5.260 -2.420 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.770 6.985 -2.835 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -16.175 6.113 -2.177 1.00 0.00 H new ATOM 217 N ALA A 16 -16.790 3.857 -5.441 1.00 0.00 N ATOM 218 CA ALA A 16 -17.416 2.558 -5.659 1.00 0.00 C ATOM 219 C ALA A 16 -17.358 2.225 -7.140 1.00 0.00 C ATOM 220 O ALA A 16 -16.965 1.127 -7.533 1.00 0.00 O ATOM 221 CB ALA A 16 -18.860 2.553 -5.174 1.00 0.00 C ATOM 0 H ALA A 16 -16.672 4.403 -6.294 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.874 1.805 -5.087 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -19.300 1.571 -5.350 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -18.886 2.776 -4.107 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -19.429 3.308 -5.717 1.00 0.00 H new ATOM 227 N HIS A 17 -17.725 3.202 -7.963 1.00 0.00 N ATOM 228 CA HIS A 17 -17.572 3.072 -9.405 1.00 0.00 C ATOM 229 C HIS A 17 -16.093 2.944 -9.754 1.00 0.00 C ATOM 230 O HIS A 17 -15.721 2.301 -10.737 1.00 0.00 O ATOM 231 CB HIS A 17 -18.191 4.269 -10.126 1.00 0.00 C ATOM 232 CG HIS A 17 -18.632 3.954 -11.523 1.00 0.00 C ATOM 233 ND1 HIS A 17 -18.896 4.919 -12.470 1.00 0.00 N ATOM 234 CD2 HIS A 17 -18.858 2.763 -12.130 1.00 0.00 C ATOM 235 CE1 HIS A 17 -19.267 4.335 -13.596 1.00 0.00 C ATOM 236 NE2 HIS A 17 -19.249 3.029 -13.415 1.00 0.00 N ATOM 0 H HIS A 17 -18.128 4.087 -7.657 1.00 0.00 H new ATOM 0 HA HIS A 17 -18.095 2.175 -9.735 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -19.047 4.627 -9.554 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -17.465 5.082 -10.156 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -18.818 5.926 -12.325 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -18.750 1.786 -11.683 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -19.539 4.842 -14.510 1.00 0.00 H new ATOM 245 N VAL A 18 -15.260 3.553 -8.917 1.00 0.00 N ATOM 246 CA VAL A 18 -13.814 3.434 -9.034 1.00 0.00 C ATOM 247 C VAL A 18 -13.401 1.997 -8.755 1.00 0.00 C ATOM 248 O VAL A 18 -12.589 1.421 -9.475 1.00 0.00 O ATOM 249 CB VAL A 18 -13.091 4.378 -8.048 1.00 0.00 C ATOM 250 CG1 VAL A 18 -11.592 4.118 -8.041 1.00 0.00 C ATOM 251 CG2 VAL A 18 -13.383 5.831 -8.388 1.00 0.00 C ATOM 0 H VAL A 18 -15.568 4.140 -8.142 1.00 0.00 H new ATOM 0 HA VAL A 18 -13.529 3.717 -10.047 1.00 0.00 H new ATOM 0 HB VAL A 18 -13.471 4.175 -7.047 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -11.108 4.796 -7.338 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -11.403 3.088 -7.739 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -11.189 4.283 -9.040 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.865 6.481 -7.683 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -13.037 6.045 -9.399 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -14.456 6.011 -8.326 1.00 0.00 H new ATOM 261 N LYS A 19 -13.992 1.422 -7.712 1.00 0.00 N ATOM 262 CA LYS A 19 -13.746 0.035 -7.351 1.00 0.00 C ATOM 263 C LYS A 19 -14.126 -0.876 -8.509 1.00 0.00 C ATOM 264 O LYS A 19 -13.375 -1.778 -8.872 1.00 0.00 O ATOM 265 CB LYS A 19 -14.556 -0.340 -6.104 1.00 0.00 C ATOM 266 CG LYS A 19 -14.642 -1.829 -5.857 1.00 0.00 C ATOM 267 CD LYS A 19 -16.021 -2.231 -5.379 1.00 0.00 C ATOM 268 CE LYS A 19 -15.941 -3.352 -4.362 1.00 0.00 C ATOM 269 NZ LYS A 19 -15.970 -4.691 -5.006 1.00 0.00 N ATOM 0 H LYS A 19 -14.650 1.903 -7.099 1.00 0.00 H new ATOM 0 HA LYS A 19 -12.686 -0.089 -7.131 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.107 0.138 -5.233 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.565 0.061 -6.203 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.403 -2.366 -6.775 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.899 -2.120 -5.115 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.521 -1.370 -4.937 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.625 -2.549 -6.229 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.025 -3.249 -3.780 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.773 -3.268 -3.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.471 -5.362 -4.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.463 -4.626 -5.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -14.997 -5.023 -5.160 1.00 0.00 H new ATOM 283 N GLU A 20 -15.291 -0.617 -9.090 1.00 0.00 N ATOM 284 CA GLU A 20 -15.782 -1.418 -10.203 1.00 0.00 C ATOM 285 C GLU A 20 -14.841 -1.311 -11.399 1.00 0.00 C ATOM 286 O GLU A 20 -14.407 -2.323 -11.958 1.00 0.00 O ATOM 287 CB GLU A 20 -17.186 -0.968 -10.600 1.00 0.00 C ATOM 288 CG GLU A 20 -17.882 -1.929 -11.546 1.00 0.00 C ATOM 289 CD GLU A 20 -18.704 -1.214 -12.594 1.00 0.00 C ATOM 290 OE1 GLU A 20 -18.145 -0.383 -13.340 1.00 0.00 O ATOM 291 OE2 GLU A 20 -19.919 -1.478 -12.677 1.00 0.00 O ATOM 0 H GLU A 20 -15.913 0.141 -8.809 1.00 0.00 H new ATOM 0 HA GLU A 20 -15.821 -2.460 -9.884 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -17.791 -0.854 -9.700 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -17.126 0.013 -11.070 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -17.137 -2.554 -12.037 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -18.528 -2.594 -10.973 1.00 0.00 H new ATOM 298 N ALA A 21 -14.525 -0.076 -11.777 1.00 0.00 N ATOM 299 CA ALA A 21 -13.618 0.179 -12.888 1.00 0.00 C ATOM 300 C ALA A 21 -12.271 -0.500 -12.666 1.00 0.00 C ATOM 301 O ALA A 21 -11.709 -1.100 -13.581 1.00 0.00 O ATOM 302 CB ALA A 21 -13.430 1.674 -13.077 1.00 0.00 C ATOM 0 H ALA A 21 -14.886 0.766 -11.328 1.00 0.00 H new ATOM 0 HA ALA A 21 -14.061 -0.241 -13.791 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -12.750 1.853 -13.910 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -14.393 2.138 -13.289 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -13.011 2.106 -12.168 1.00 0.00 H new ATOM 308 N LEU A 22 -11.766 -0.408 -11.442 1.00 0.00 N ATOM 309 CA LEU A 22 -10.495 -1.015 -11.088 1.00 0.00 C ATOM 310 C LEU A 22 -10.574 -2.533 -11.172 1.00 0.00 C ATOM 311 O LEU A 22 -9.711 -3.170 -11.766 1.00 0.00 O ATOM 312 CB LEU A 22 -10.079 -0.588 -9.678 1.00 0.00 C ATOM 313 CG LEU A 22 -8.786 0.232 -9.585 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.163 0.449 -10.957 1.00 0.00 C ATOM 315 CD2 LEU A 22 -9.058 1.565 -8.911 1.00 0.00 C ATOM 0 H LEU A 22 -12.223 0.085 -10.675 1.00 0.00 H new ATOM 0 HA LEU A 22 -9.745 -0.671 -11.800 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -10.890 -0.005 -9.241 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -9.965 -1.483 -9.066 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.074 -0.333 -8.983 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.249 1.034 -10.853 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.928 -0.516 -11.406 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.866 0.985 -11.595 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.133 2.138 -8.851 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.793 2.123 -9.491 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.444 1.393 -7.906 1.00 0.00 H new ATOM 327 N GLU A 23 -11.624 -3.102 -10.592 1.00 0.00 N ATOM 328 CA GLU A 23 -11.806 -4.551 -10.579 1.00 0.00 C ATOM 329 C GLU A 23 -12.053 -5.088 -11.988 1.00 0.00 C ATOM 330 O GLU A 23 -11.856 -6.274 -12.257 1.00 0.00 O ATOM 331 CB GLU A 23 -12.958 -4.939 -9.651 1.00 0.00 C ATOM 332 CG GLU A 23 -12.527 -5.145 -8.206 1.00 0.00 C ATOM 333 CD GLU A 23 -13.699 -5.380 -7.276 1.00 0.00 C ATOM 334 OE1 GLU A 23 -14.796 -5.733 -7.765 1.00 0.00 O ATOM 335 OE2 GLU A 23 -13.534 -5.212 -6.050 1.00 0.00 O ATOM 0 H GLU A 23 -12.365 -2.581 -10.123 1.00 0.00 H new ATOM 0 HA GLU A 23 -10.887 -5.001 -10.202 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -13.722 -4.162 -9.687 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -13.418 -5.856 -10.019 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -11.848 -5.996 -8.151 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.970 -4.271 -7.869 1.00 0.00 H new ATOM 342 N LYS A 24 -12.483 -4.209 -12.885 1.00 0.00 N ATOM 343 CA LYS A 24 -12.652 -4.569 -14.285 1.00 0.00 C ATOM 344 C LYS A 24 -11.291 -4.686 -14.972 1.00 0.00 C ATOM 345 O LYS A 24 -11.158 -5.343 -16.003 1.00 0.00 O ATOM 346 CB LYS A 24 -13.513 -3.528 -15.005 1.00 0.00 C ATOM 347 CG LYS A 24 -14.816 -4.085 -15.560 1.00 0.00 C ATOM 348 CD LYS A 24 -15.978 -3.840 -14.609 1.00 0.00 C ATOM 349 CE LYS A 24 -17.319 -4.059 -15.291 1.00 0.00 C ATOM 350 NZ LYS A 24 -17.939 -5.349 -14.890 1.00 0.00 N ATOM 0 H LYS A 24 -12.721 -3.241 -12.666 1.00 0.00 H new ATOM 0 HA LYS A 24 -13.156 -5.535 -14.333 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -13.741 -2.717 -14.313 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -12.936 -3.096 -15.823 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -15.029 -3.622 -16.523 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -14.709 -5.155 -15.737 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -15.893 -4.507 -13.751 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -15.926 -2.821 -14.227 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -17.992 -3.239 -15.041 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -17.184 -4.042 -16.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -18.852 -5.462 -15.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -17.308 -6.133 -15.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -18.092 -5.356 -13.861 1.00 0.00 H new ATOM 364 N VAL A 25 -10.280 -4.058 -14.381 1.00 0.00 N ATOM 365 CA VAL A 25 -8.925 -4.096 -14.915 1.00 0.00 C ATOM 366 C VAL A 25 -8.196 -5.348 -14.428 1.00 0.00 C ATOM 367 O VAL A 25 -8.168 -5.629 -13.230 1.00 0.00 O ATOM 368 CB VAL A 25 -8.123 -2.838 -14.499 1.00 0.00 C ATOM 369 CG1 VAL A 25 -6.684 -2.915 -14.990 1.00 0.00 C ATOM 370 CG2 VAL A 25 -8.796 -1.575 -15.016 1.00 0.00 C ATOM 0 H VAL A 25 -10.376 -3.512 -13.525 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.999 -4.118 -16.002 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.106 -2.800 -13.410 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.146 -2.018 -14.683 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.200 -3.793 -14.562 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.674 -2.989 -16.077 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.216 -0.703 -14.712 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.853 -1.612 -16.104 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.802 -1.503 -14.603 1.00 0.00 H new ATOM 380 N PRO A 26 -7.615 -6.129 -15.352 1.00 0.00 N ATOM 381 CA PRO A 26 -6.857 -7.335 -15.004 1.00 0.00 C ATOM 382 C PRO A 26 -5.670 -7.028 -14.095 1.00 0.00 C ATOM 383 O PRO A 26 -5.007 -5.996 -14.238 1.00 0.00 O ATOM 384 CB PRO A 26 -6.373 -7.870 -16.356 1.00 0.00 C ATOM 385 CG PRO A 26 -7.281 -7.250 -17.363 1.00 0.00 C ATOM 386 CD PRO A 26 -7.661 -5.909 -16.805 1.00 0.00 C ATOM 0 HA PRO A 26 -7.467 -8.048 -14.450 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -5.334 -7.596 -16.540 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -6.427 -8.958 -16.392 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -6.782 -7.145 -18.326 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -8.163 -7.869 -17.527 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -6.965 -5.130 -17.117 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -8.653 -5.601 -17.135 1.00 0.00 H new ATOM 394 N GLY A 27 -5.403 -7.939 -13.172 1.00 0.00 N ATOM 395 CA GLY A 27 -4.374 -7.723 -12.175 1.00 0.00 C ATOM 396 C GLY A 27 -4.984 -7.346 -10.844 1.00 0.00 C ATOM 397 O GLY A 27 -4.355 -7.478 -9.792 1.00 0.00 O ATOM 0 H GLY A 27 -5.886 -8.834 -13.095 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.775 -8.627 -12.062 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.700 -6.934 -12.507 1.00 0.00 H new ATOM 401 N VAL A 28 -6.223 -6.886 -10.900 1.00 0.00 N ATOM 402 CA VAL A 28 -6.961 -6.500 -9.713 1.00 0.00 C ATOM 403 C VAL A 28 -7.819 -7.660 -9.224 1.00 0.00 C ATOM 404 O VAL A 28 -8.567 -8.256 -10.000 1.00 0.00 O ATOM 405 CB VAL A 28 -7.864 -5.287 -10.004 1.00 0.00 C ATOM 406 CG1 VAL A 28 -8.741 -4.957 -8.807 1.00 0.00 C ATOM 407 CG2 VAL A 28 -7.028 -4.082 -10.403 1.00 0.00 C ATOM 0 H VAL A 28 -6.743 -6.770 -11.770 1.00 0.00 H new ATOM 0 HA VAL A 28 -6.241 -6.230 -8.941 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.517 -5.546 -10.837 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.368 -4.097 -9.041 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -9.373 -5.813 -8.572 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -8.112 -4.724 -7.948 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -7.684 -3.235 -10.605 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -6.346 -3.828 -9.592 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -6.454 -4.318 -11.299 1.00 0.00 H new ATOM 417 N GLN A 29 -7.701 -7.991 -7.945 1.00 0.00 N ATOM 418 CA GLN A 29 -8.519 -9.041 -7.364 1.00 0.00 C ATOM 419 C GLN A 29 -9.772 -8.452 -6.728 1.00 0.00 C ATOM 420 O GLN A 29 -10.887 -8.896 -7.009 1.00 0.00 O ATOM 421 CB GLN A 29 -7.719 -9.845 -6.337 1.00 0.00 C ATOM 422 CG GLN A 29 -7.387 -11.254 -6.802 1.00 0.00 C ATOM 423 CD GLN A 29 -8.627 -12.095 -7.028 1.00 0.00 C ATOM 424 OE1 GLN A 29 -9.075 -12.814 -6.138 1.00 0.00 O ATOM 425 NE2 GLN A 29 -9.187 -12.022 -8.226 1.00 0.00 N ATOM 0 H GLN A 29 -7.050 -7.549 -7.295 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.825 -9.718 -8.162 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.793 -9.316 -6.114 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.286 -9.901 -5.408 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.813 -11.203 -7.727 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.753 -11.739 -6.060 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -8.786 -11.414 -8.940 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.019 -12.574 -8.435 1.00 0.00 H new ATOM 434 N SER A 30 -9.590 -7.455 -5.870 1.00 0.00 N ATOM 435 CA SER A 30 -10.719 -6.771 -5.239 1.00 0.00 C ATOM 436 C SER A 30 -10.312 -5.381 -4.763 1.00 0.00 C ATOM 437 O SER A 30 -9.129 -5.105 -4.569 1.00 0.00 O ATOM 438 CB SER A 30 -11.254 -7.581 -4.054 1.00 0.00 C ATOM 439 OG SER A 30 -11.699 -8.865 -4.464 1.00 0.00 O ATOM 0 H SER A 30 -8.674 -7.101 -5.594 1.00 0.00 H new ATOM 0 HA SER A 30 -11.506 -6.674 -5.987 1.00 0.00 H new ATOM 0 HB2 SER A 30 -10.472 -7.688 -3.302 1.00 0.00 H new ATOM 0 HB3 SER A 30 -12.077 -7.042 -3.584 1.00 0.00 H new ATOM 0 HG SER A 30 -11.773 -8.889 -5.441 1.00 0.00 H new ATOM 445 N ALA A 31 -11.292 -4.509 -4.587 1.00 0.00 N ATOM 446 CA ALA A 31 -11.043 -3.180 -4.054 1.00 0.00 C ATOM 447 C ALA A 31 -12.008 -2.869 -2.917 1.00 0.00 C ATOM 448 O ALA A 31 -13.222 -2.920 -3.090 1.00 0.00 O ATOM 449 CB ALA A 31 -11.164 -2.138 -5.156 1.00 0.00 C ATOM 0 H ALA A 31 -12.270 -4.699 -4.806 1.00 0.00 H new ATOM 0 HA ALA A 31 -10.028 -3.151 -3.658 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -10.975 -1.147 -4.742 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -10.435 -2.350 -5.938 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -12.169 -2.169 -5.578 1.00 0.00 H new ATOM 455 N LEU A 32 -11.459 -2.561 -1.754 1.00 0.00 N ATOM 456 CA LEU A 32 -12.258 -2.201 -0.593 1.00 0.00 C ATOM 457 C LEU A 32 -12.270 -0.688 -0.424 1.00 0.00 C ATOM 458 O LEU A 32 -11.460 -0.118 0.309 1.00 0.00 O ATOM 459 CB LEU A 32 -11.703 -2.874 0.666 1.00 0.00 C ATOM 460 CG LEU A 32 -12.645 -2.875 1.868 1.00 0.00 C ATOM 461 CD1 LEU A 32 -13.502 -4.132 1.877 1.00 0.00 C ATOM 462 CD2 LEU A 32 -11.853 -2.756 3.161 1.00 0.00 C ATOM 0 H LEU A 32 -10.453 -2.553 -1.588 1.00 0.00 H new ATOM 0 HA LEU A 32 -13.280 -2.548 -0.745 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.446 -3.905 0.425 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.778 -2.373 0.949 1.00 0.00 H new ATOM 0 HG LEU A 32 -13.307 -2.013 1.788 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -14.166 -4.113 2.741 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -14.096 -4.174 0.964 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -12.859 -5.010 1.932 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -12.538 -2.758 4.009 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -11.167 -3.599 3.247 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.285 -1.826 3.156 1.00 0.00 H new ATOM 474 N VAL A 33 -13.183 -0.044 -1.125 1.00 0.00 N ATOM 475 CA VAL A 33 -13.272 1.410 -1.124 1.00 0.00 C ATOM 476 C VAL A 33 -14.016 1.916 0.111 1.00 0.00 C ATOM 477 O VAL A 33 -15.097 1.425 0.439 1.00 0.00 O ATOM 478 CB VAL A 33 -13.987 1.929 -2.386 1.00 0.00 C ATOM 479 CG1 VAL A 33 -13.006 2.087 -3.534 1.00 0.00 C ATOM 480 CG2 VAL A 33 -15.128 1.001 -2.782 1.00 0.00 C ATOM 0 H VAL A 33 -13.881 -0.506 -1.708 1.00 0.00 H new ATOM 0 HA VAL A 33 -12.250 1.789 -1.111 1.00 0.00 H new ATOM 0 HB VAL A 33 -14.407 2.908 -2.157 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -13.533 2.454 -4.415 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -12.229 2.798 -3.253 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -12.551 1.122 -3.759 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -15.618 1.388 -3.676 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -14.733 0.006 -2.987 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -15.850 0.944 -1.968 1.00 0.00 H new ATOM 490 N SER A 34 -13.432 2.886 0.801 1.00 0.00 N ATOM 491 CA SER A 34 -14.072 3.479 1.968 1.00 0.00 C ATOM 492 C SER A 34 -13.910 4.998 1.970 1.00 0.00 C ATOM 493 O SER A 34 -12.794 5.518 2.079 1.00 0.00 O ATOM 494 CB SER A 34 -13.493 2.883 3.252 1.00 0.00 C ATOM 495 OG SER A 34 -12.547 1.866 2.964 1.00 0.00 O ATOM 0 H SER A 34 -12.518 3.279 0.574 1.00 0.00 H new ATOM 0 HA SER A 34 -15.137 3.251 1.922 1.00 0.00 H new ATOM 0 HB2 SER A 34 -13.018 3.669 3.839 1.00 0.00 H new ATOM 0 HB3 SER A 34 -14.298 2.472 3.861 1.00 0.00 H new ATOM 0 HG SER A 34 -12.430 1.295 3.752 1.00 0.00 H new ATOM 501 N TYR A 35 -15.036 5.699 1.855 1.00 0.00 N ATOM 502 CA TYR A 35 -15.047 7.161 1.825 1.00 0.00 C ATOM 503 C TYR A 35 -14.573 7.799 3.148 1.00 0.00 C ATOM 504 O TYR A 35 -13.855 8.792 3.099 1.00 0.00 O ATOM 505 CB TYR A 35 -16.420 7.706 1.362 1.00 0.00 C ATOM 506 CG TYR A 35 -17.247 8.445 2.396 1.00 0.00 C ATOM 507 CD1 TYR A 35 -17.018 9.790 2.668 1.00 0.00 C ATOM 508 CD2 TYR A 35 -18.280 7.808 3.070 1.00 0.00 C ATOM 509 CE1 TYR A 35 -17.785 10.470 3.590 1.00 0.00 C ATOM 510 CE2 TYR A 35 -19.054 8.483 3.991 1.00 0.00 C ATOM 511 CZ TYR A 35 -18.804 9.814 4.246 1.00 0.00 C ATOM 512 OH TYR A 35 -19.572 10.493 5.163 1.00 0.00 O ATOM 0 H TYR A 35 -15.960 5.274 1.780 1.00 0.00 H new ATOM 0 HA TYR A 35 -14.310 7.463 1.080 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -16.252 8.376 0.519 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -17.010 6.868 0.991 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -16.227 10.310 2.149 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -18.481 6.766 2.870 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -17.588 11.512 3.797 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -19.851 7.971 4.509 1.00 0.00 H new ATOM 0 HH TYR A 35 -20.248 9.889 5.535 1.00 0.00 H new ATOM 522 N PRO A 36 -14.966 7.281 4.347 1.00 0.00 N ATOM 523 CA PRO A 36 -14.527 7.857 5.633 1.00 0.00 C ATOM 524 C PRO A 36 -13.027 8.170 5.678 1.00 0.00 C ATOM 525 O PRO A 36 -12.616 9.206 6.207 1.00 0.00 O ATOM 526 CB PRO A 36 -14.873 6.764 6.640 1.00 0.00 C ATOM 527 CG PRO A 36 -16.060 6.086 6.054 1.00 0.00 C ATOM 528 CD PRO A 36 -15.865 6.122 4.563 1.00 0.00 C ATOM 0 HA PRO A 36 -15.009 8.815 5.826 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.044 6.069 6.773 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -15.098 7.183 7.620 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -16.139 5.060 6.412 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -16.980 6.595 6.339 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.419 5.197 4.196 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -16.813 6.249 4.039 1.00 0.00 H new ATOM 536 N LYS A 37 -12.213 7.277 5.126 1.00 0.00 N ATOM 537 CA LYS A 37 -10.768 7.494 5.076 1.00 0.00 C ATOM 538 C LYS A 37 -10.350 8.092 3.732 1.00 0.00 C ATOM 539 O LYS A 37 -9.295 8.721 3.621 1.00 0.00 O ATOM 540 CB LYS A 37 -10.007 6.188 5.332 1.00 0.00 C ATOM 541 CG LYS A 37 -10.825 4.926 5.093 1.00 0.00 C ATOM 542 CD LYS A 37 -9.940 3.690 5.076 1.00 0.00 C ATOM 543 CE LYS A 37 -10.695 2.452 5.533 1.00 0.00 C ATOM 544 NZ LYS A 37 -10.338 2.057 6.921 1.00 0.00 N ATOM 0 H LYS A 37 -12.525 6.400 4.708 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.514 8.203 5.864 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -9.127 6.163 4.690 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -9.650 6.185 6.362 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.579 4.825 5.874 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.357 5.009 4.145 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.556 3.531 4.068 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.078 3.850 5.724 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.767 2.640 5.475 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.479 1.626 4.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.876 1.209 7.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.320 1.851 6.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.568 2.834 7.573 1.00 0.00 H new ATOM 558 N GLY A 38 -11.182 7.896 2.718 1.00 0.00 N ATOM 559 CA GLY A 38 -10.885 8.413 1.395 1.00 0.00 C ATOM 560 C GLY A 38 -9.934 7.520 0.630 1.00 0.00 C ATOM 561 O GLY A 38 -9.309 7.945 -0.346 1.00 0.00 O ATOM 0 H GLY A 38 -12.062 7.385 2.788 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.812 8.519 0.832 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -10.451 9.409 1.485 1.00 0.00 H new ATOM 565 N THR A 39 -9.832 6.276 1.060 1.00 0.00 N ATOM 566 CA THR A 39 -8.885 5.355 0.466 1.00 0.00 C ATOM 567 C THR A 39 -9.580 4.153 -0.160 1.00 0.00 C ATOM 568 O THR A 39 -10.635 3.708 0.303 1.00 0.00 O ATOM 569 CB THR A 39 -7.869 4.857 1.510 1.00 0.00 C ATOM 570 OG1 THR A 39 -8.043 5.560 2.748 1.00 0.00 O ATOM 571 CG2 THR A 39 -6.448 5.047 1.009 1.00 0.00 C ATOM 0 H THR A 39 -10.392 5.882 1.816 1.00 0.00 H new ATOM 0 HA THR A 39 -8.364 5.906 -0.317 1.00 0.00 H new ATOM 0 HB THR A 39 -8.044 3.794 1.674 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.942 4.935 3.496 1.00 0.00 H new ATOM 0 HG21 THR A 39 -5.746 4.689 1.762 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.309 4.484 0.086 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.268 6.105 0.819 1.00 0.00 H new ATOM 579 N ALA A 40 -8.984 3.643 -1.224 1.00 0.00 N ATOM 580 CA ALA A 40 -9.447 2.429 -1.863 1.00 0.00 C ATOM 581 C ALA A 40 -8.496 1.287 -1.541 1.00 0.00 C ATOM 582 O ALA A 40 -7.427 1.180 -2.141 1.00 0.00 O ATOM 583 CB ALA A 40 -9.541 2.629 -3.367 1.00 0.00 C ATOM 0 H ALA A 40 -8.166 4.061 -1.667 1.00 0.00 H new ATOM 0 HA ALA A 40 -10.439 2.183 -1.485 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.890 1.709 -3.835 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -10.242 3.435 -3.584 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.558 2.887 -3.762 1.00 0.00 H new ATOM 589 N GLN A 41 -8.878 0.450 -0.583 1.00 0.00 N ATOM 590 CA GLN A 41 -8.031 -0.653 -0.138 1.00 0.00 C ATOM 591 C GLN A 41 -8.027 -1.757 -1.188 1.00 0.00 C ATOM 592 O GLN A 41 -8.868 -2.657 -1.172 1.00 0.00 O ATOM 593 CB GLN A 41 -8.520 -1.191 1.212 1.00 0.00 C ATOM 594 CG GLN A 41 -7.699 -2.354 1.749 1.00 0.00 C ATOM 595 CD GLN A 41 -6.393 -1.911 2.376 1.00 0.00 C ATOM 596 OE1 GLN A 41 -5.696 -1.045 1.849 1.00 0.00 O ATOM 597 NE2 GLN A 41 -6.052 -2.507 3.506 1.00 0.00 N ATOM 0 H GLN A 41 -9.773 0.514 -0.097 1.00 0.00 H new ATOM 0 HA GLN A 41 -7.012 -0.289 -0.009 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -8.504 -0.381 1.941 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -9.558 -1.509 1.111 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -8.287 -2.896 2.490 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -7.489 -3.050 0.937 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -6.659 -3.220 3.910 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -5.182 -2.253 3.974 1.00 0.00 H new ATOM 606 N LEU A 42 -7.077 -1.678 -2.104 1.00 0.00 N ATOM 607 CA LEU A 42 -7.068 -2.557 -3.254 1.00 0.00 C ATOM 608 C LEU A 42 -6.197 -3.781 -3.029 1.00 0.00 C ATOM 609 O LEU A 42 -5.062 -3.685 -2.563 1.00 0.00 O ATOM 610 CB LEU A 42 -6.593 -1.803 -4.495 1.00 0.00 C ATOM 611 CG LEU A 42 -7.584 -1.802 -5.656 1.00 0.00 C ATOM 612 CD1 LEU A 42 -7.924 -0.379 -6.063 1.00 0.00 C ATOM 613 CD2 LEU A 42 -7.024 -2.582 -6.832 1.00 0.00 C ATOM 0 H LEU A 42 -6.304 -1.014 -2.071 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.091 -2.901 -3.406 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -6.378 -0.771 -4.217 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -5.656 -2.243 -4.835 1.00 0.00 H new ATOM 0 HG LEU A 42 -8.502 -2.291 -5.330 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -8.632 -0.397 -6.892 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -8.369 0.145 -5.217 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -7.016 0.138 -6.373 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.743 -2.571 -7.651 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -6.092 -2.124 -7.162 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -6.835 -3.612 -6.529 1.00 0.00 H new ATOM 625 N ALA A 43 -6.752 -4.928 -3.370 1.00 0.00 N ATOM 626 CA ALA A 43 -6.030 -6.178 -3.350 1.00 0.00 C ATOM 627 C ALA A 43 -5.628 -6.533 -4.770 1.00 0.00 C ATOM 628 O ALA A 43 -6.339 -7.251 -5.477 1.00 0.00 O ATOM 629 CB ALA A 43 -6.878 -7.277 -2.728 1.00 0.00 C ATOM 0 H ALA A 43 -7.723 -5.015 -3.670 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.133 -6.076 -2.739 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.316 -8.211 -2.722 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.136 -7.003 -1.705 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.790 -7.406 -3.310 1.00 0.00 H new ATOM 635 N ILE A 44 -4.517 -5.962 -5.197 1.00 0.00 N ATOM 636 CA ILE A 44 -3.970 -6.214 -6.521 1.00 0.00 C ATOM 637 C ILE A 44 -2.875 -7.266 -6.447 1.00 0.00 C ATOM 638 O ILE A 44 -2.267 -7.464 -5.394 1.00 0.00 O ATOM 639 CB ILE A 44 -3.384 -4.934 -7.161 1.00 0.00 C ATOM 640 CG1 ILE A 44 -3.235 -3.820 -6.119 1.00 0.00 C ATOM 641 CG2 ILE A 44 -4.251 -4.469 -8.322 1.00 0.00 C ATOM 642 CD1 ILE A 44 -2.599 -2.565 -6.669 1.00 0.00 C ATOM 0 H ILE A 44 -3.967 -5.310 -4.637 1.00 0.00 H new ATOM 0 HA ILE A 44 -4.794 -6.566 -7.142 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.393 -5.172 -7.546 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -4.218 -3.574 -5.718 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -2.634 -4.188 -5.287 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -3.822 -3.567 -8.758 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -4.296 -5.252 -9.079 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -5.257 -4.254 -7.962 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -2.524 -1.818 -5.878 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.602 -2.797 -7.045 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -3.211 -2.173 -7.481 1.00 0.00 H new ATOM 654 N VAL A 45 -2.633 -7.938 -7.560 1.00 0.00 N ATOM 655 CA VAL A 45 -1.566 -8.921 -7.645 1.00 0.00 C ATOM 656 C VAL A 45 -0.209 -8.227 -7.533 1.00 0.00 C ATOM 657 O VAL A 45 -0.009 -7.168 -8.139 1.00 0.00 O ATOM 658 CB VAL A 45 -1.648 -9.710 -8.969 1.00 0.00 C ATOM 659 CG1 VAL A 45 -0.425 -10.594 -9.171 1.00 0.00 C ATOM 660 CG2 VAL A 45 -2.920 -10.542 -9.015 1.00 0.00 C ATOM 0 H VAL A 45 -3.165 -7.820 -8.422 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.680 -9.624 -6.820 1.00 0.00 H new ATOM 0 HB VAL A 45 -1.671 -8.987 -9.784 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.518 -11.134 -10.113 1.00 0.00 H new ATOM 0 HG12 VAL A 45 0.472 -9.975 -9.195 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -0.352 -11.307 -8.350 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.961 -11.092 -9.955 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -2.925 -11.246 -8.183 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.787 -9.886 -8.940 1.00 0.00 H new ATOM 670 N PRO A 46 0.716 -8.786 -6.719 1.00 0.00 N ATOM 671 CA PRO A 46 2.091 -8.289 -6.596 1.00 0.00 C ATOM 672 C PRO A 46 2.668 -7.862 -7.939 1.00 0.00 C ATOM 673 O PRO A 46 2.696 -8.637 -8.899 1.00 0.00 O ATOM 674 CB PRO A 46 2.834 -9.497 -6.035 1.00 0.00 C ATOM 675 CG PRO A 46 1.822 -10.181 -5.181 1.00 0.00 C ATOM 676 CD PRO A 46 0.481 -9.944 -5.834 1.00 0.00 C ATOM 0 HA PRO A 46 2.165 -7.399 -5.971 1.00 0.00 H new ATOM 0 HB2 PRO A 46 3.191 -10.150 -6.831 1.00 0.00 H new ATOM 0 HB3 PRO A 46 3.706 -9.195 -5.455 1.00 0.00 H new ATOM 0 HG2 PRO A 46 2.034 -11.248 -5.106 1.00 0.00 H new ATOM 0 HG3 PRO A 46 1.836 -9.781 -4.167 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.151 -10.817 -6.397 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -0.291 -9.731 -5.095 1.00 0.00 H new ATOM 684 N GLY A 47 3.117 -6.624 -7.999 1.00 0.00 N ATOM 685 CA GLY A 47 3.456 -6.021 -9.263 1.00 0.00 C ATOM 686 C GLY A 47 2.399 -5.014 -9.643 1.00 0.00 C ATOM 687 O GLY A 47 1.963 -4.247 -8.786 1.00 0.00 O ATOM 0 H GLY A 47 3.254 -6.021 -7.187 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.429 -5.534 -9.196 1.00 0.00 H new ATOM 0 HA3 GLY A 47 3.536 -6.788 -10.033 1.00 0.00 H new ATOM 691 N THR A 48 1.946 -5.056 -10.893 1.00 0.00 N ATOM 692 CA THR A 48 0.922 -4.143 -11.389 1.00 0.00 C ATOM 693 C THR A 48 1.309 -2.685 -11.168 1.00 0.00 C ATOM 694 O THR A 48 1.210 -2.151 -10.056 1.00 0.00 O ATOM 695 CB THR A 48 -0.431 -4.442 -10.726 1.00 0.00 C ATOM 696 OG1 THR A 48 -0.662 -5.858 -10.696 1.00 0.00 O ATOM 697 CG2 THR A 48 -1.572 -3.747 -11.457 1.00 0.00 C ATOM 0 H THR A 48 2.278 -5.723 -11.589 1.00 0.00 H new ATOM 0 HA THR A 48 0.834 -4.302 -12.464 1.00 0.00 H new ATOM 0 HB THR A 48 -0.397 -4.058 -9.707 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.403 -6.213 -9.820 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.515 -3.979 -10.963 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.410 -2.669 -11.443 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.608 -4.095 -12.489 1.00 0.00 H new ATOM 705 N SER A 49 1.719 -2.045 -12.249 1.00 0.00 N ATOM 706 CA SER A 49 2.227 -0.693 -12.195 1.00 0.00 C ATOM 707 C SER A 49 1.223 0.239 -11.521 1.00 0.00 C ATOM 708 O SER A 49 0.059 0.309 -11.918 1.00 0.00 O ATOM 709 CB SER A 49 2.549 -0.200 -13.606 1.00 0.00 C ATOM 710 OG SER A 49 2.299 -1.211 -14.570 1.00 0.00 O ATOM 0 H SER A 49 1.708 -2.450 -13.185 1.00 0.00 H new ATOM 0 HA SER A 49 3.141 -0.690 -11.601 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.947 0.680 -13.833 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.594 0.106 -13.658 1.00 0.00 H new ATOM 0 HG SER A 49 2.511 -0.870 -15.464 1.00 0.00 H new ATOM 716 N PRO A 50 1.656 0.961 -10.480 1.00 0.00 N ATOM 717 CA PRO A 50 0.781 1.862 -9.730 1.00 0.00 C ATOM 718 C PRO A 50 0.251 2.993 -10.596 1.00 0.00 C ATOM 719 O PRO A 50 -0.859 3.489 -10.388 1.00 0.00 O ATOM 720 CB PRO A 50 1.685 2.407 -8.620 1.00 0.00 C ATOM 721 CG PRO A 50 3.073 2.201 -9.117 1.00 0.00 C ATOM 722 CD PRO A 50 3.029 0.953 -9.948 1.00 0.00 C ATOM 0 HA PRO A 50 -0.105 1.351 -9.352 1.00 0.00 H new ATOM 0 HB2 PRO A 50 1.486 3.462 -8.431 1.00 0.00 H new ATOM 0 HB3 PRO A 50 1.520 1.878 -7.681 1.00 0.00 H new ATOM 0 HG2 PRO A 50 3.407 3.053 -9.709 1.00 0.00 H new ATOM 0 HG3 PRO A 50 3.773 2.095 -8.288 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.772 0.972 -10.746 1.00 0.00 H new ATOM 0 HD3 PRO A 50 3.226 0.063 -9.351 1.00 0.00 H new ATOM 730 N ASP A 51 1.042 3.379 -11.584 1.00 0.00 N ATOM 731 CA ASP A 51 0.641 4.413 -12.523 1.00 0.00 C ATOM 732 C ASP A 51 -0.540 3.943 -13.361 1.00 0.00 C ATOM 733 O ASP A 51 -1.307 4.755 -13.865 1.00 0.00 O ATOM 734 CB ASP A 51 1.814 4.783 -13.431 1.00 0.00 C ATOM 735 CG ASP A 51 1.752 6.219 -13.911 1.00 0.00 C ATOM 736 OD1 ASP A 51 1.243 7.074 -13.160 1.00 0.00 O ATOM 737 OD2 ASP A 51 2.210 6.499 -15.041 1.00 0.00 O ATOM 0 H ASP A 51 1.969 2.990 -11.756 1.00 0.00 H new ATOM 0 HA ASP A 51 0.338 5.295 -11.959 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.749 4.624 -12.893 1.00 0.00 H new ATOM 0 HB3 ASP A 51 1.825 4.116 -14.293 1.00 0.00 H new ATOM 742 N ALA A 52 -0.700 2.626 -13.469 1.00 0.00 N ATOM 743 CA ALA A 52 -1.768 2.049 -14.278 1.00 0.00 C ATOM 744 C ALA A 52 -3.105 2.186 -13.564 1.00 0.00 C ATOM 745 O ALA A 52 -4.124 2.505 -14.177 1.00 0.00 O ATOM 746 CB ALA A 52 -1.478 0.585 -14.594 1.00 0.00 C ATOM 0 H ALA A 52 -0.104 1.940 -13.006 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.818 2.596 -15.220 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.288 0.176 -15.198 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.541 0.511 -15.145 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.398 0.021 -13.665 1.00 0.00 H new ATOM 752 N LEU A 53 -3.080 1.977 -12.257 1.00 0.00 N ATOM 753 CA LEU A 53 -4.281 2.071 -11.439 1.00 0.00 C ATOM 754 C LEU A 53 -4.722 3.522 -11.357 1.00 0.00 C ATOM 755 O LEU A 53 -5.888 3.853 -11.598 1.00 0.00 O ATOM 756 CB LEU A 53 -4.011 1.522 -10.037 1.00 0.00 C ATOM 757 CG LEU A 53 -3.927 -0.004 -9.926 1.00 0.00 C ATOM 758 CD1 LEU A 53 -2.493 -0.440 -9.672 1.00 0.00 C ATOM 759 CD2 LEU A 53 -4.843 -0.508 -8.823 1.00 0.00 C ATOM 0 H LEU A 53 -2.236 1.740 -11.736 1.00 0.00 H new ATOM 0 HA LEU A 53 -5.074 1.478 -11.895 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -3.075 1.946 -9.675 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -4.799 1.874 -9.371 1.00 0.00 H new ATOM 0 HG LEU A 53 -4.256 -0.438 -10.870 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -2.451 -1.527 -9.596 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -1.861 -0.109 -10.496 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -2.137 0.003 -8.742 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -4.771 -1.594 -8.758 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -4.544 -0.067 -7.872 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -5.872 -0.225 -9.047 1.00 0.00 H new ATOM 771 N THR A 54 -3.766 4.388 -11.041 1.00 0.00 N ATOM 772 CA THR A 54 -4.005 5.818 -10.983 1.00 0.00 C ATOM 773 C THR A 54 -4.530 6.329 -12.326 1.00 0.00 C ATOM 774 O THR A 54 -5.460 7.127 -12.375 1.00 0.00 O ATOM 775 CB THR A 54 -2.714 6.572 -10.607 1.00 0.00 C ATOM 776 OG1 THR A 54 -2.003 5.846 -9.595 1.00 0.00 O ATOM 777 CG2 THR A 54 -3.019 7.973 -10.108 1.00 0.00 C ATOM 0 H THR A 54 -2.808 4.116 -10.819 1.00 0.00 H new ATOM 0 HA THR A 54 -4.756 6.003 -10.215 1.00 0.00 H new ATOM 0 HB THR A 54 -2.099 6.654 -11.503 1.00 0.00 H new ATOM 0 HG1 THR A 54 -1.505 5.111 -10.009 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.088 8.478 -9.851 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.533 8.534 -10.889 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.656 7.914 -9.225 1.00 0.00 H new ATOM 785 N ALA A 55 -3.942 5.831 -13.411 1.00 0.00 N ATOM 786 CA ALA A 55 -4.356 6.214 -14.759 1.00 0.00 C ATOM 787 C ALA A 55 -5.759 5.714 -15.057 1.00 0.00 C ATOM 788 O ALA A 55 -6.527 6.373 -15.753 1.00 0.00 O ATOM 789 CB ALA A 55 -3.381 5.685 -15.801 1.00 0.00 C ATOM 0 H ALA A 55 -3.175 5.159 -13.383 1.00 0.00 H new ATOM 0 HA ALA A 55 -4.356 7.303 -14.807 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.713 5.984 -16.795 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -2.389 6.094 -15.611 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -3.342 4.597 -15.744 1.00 0.00 H new ATOM 795 N ALA A 56 -6.089 4.538 -14.533 1.00 0.00 N ATOM 796 CA ALA A 56 -7.419 3.971 -14.712 1.00 0.00 C ATOM 797 C ALA A 56 -8.463 4.837 -14.024 1.00 0.00 C ATOM 798 O ALA A 56 -9.524 5.107 -14.583 1.00 0.00 O ATOM 799 CB ALA A 56 -7.468 2.548 -14.182 1.00 0.00 C ATOM 0 H ALA A 56 -5.454 3.960 -13.982 1.00 0.00 H new ATOM 0 HA ALA A 56 -7.643 3.946 -15.778 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -8.469 2.141 -14.324 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -6.747 1.934 -14.721 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -7.223 2.547 -13.120 1.00 0.00 H new ATOM 805 N VAL A 57 -8.151 5.283 -12.812 1.00 0.00 N ATOM 806 CA VAL A 57 -9.054 6.152 -12.071 1.00 0.00 C ATOM 807 C VAL A 57 -9.085 7.537 -12.701 1.00 0.00 C ATOM 808 O VAL A 57 -10.156 8.115 -12.897 1.00 0.00 O ATOM 809 CB VAL A 57 -8.655 6.282 -10.585 1.00 0.00 C ATOM 810 CG1 VAL A 57 -9.760 6.970 -9.791 1.00 0.00 C ATOM 811 CG2 VAL A 57 -8.343 4.920 -9.984 1.00 0.00 C ATOM 0 H VAL A 57 -7.284 5.058 -12.325 1.00 0.00 H new ATOM 0 HA VAL A 57 -10.042 5.694 -12.116 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.754 6.894 -10.531 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.460 7.052 -8.746 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -9.934 7.966 -10.198 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -10.677 6.384 -9.860 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -8.065 5.039 -8.937 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -9.223 4.281 -10.055 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -7.517 4.462 -10.529 1.00 0.00 H new ATOM 821 N ALA A 58 -7.906 8.055 -13.046 1.00 0.00 N ATOM 822 CA ALA A 58 -7.804 9.372 -13.664 1.00 0.00 C ATOM 823 C ALA A 58 -8.532 9.390 -15.004 1.00 0.00 C ATOM 824 O ALA A 58 -9.193 10.368 -15.353 1.00 0.00 O ATOM 825 CB ALA A 58 -6.346 9.772 -13.842 1.00 0.00 C ATOM 0 H ALA A 58 -7.013 7.583 -12.908 1.00 0.00 H new ATOM 0 HA ALA A 58 -8.278 10.098 -13.004 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -6.293 10.758 -14.305 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -5.855 9.801 -12.869 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -5.844 9.044 -14.480 1.00 0.00 H new ATOM 831 N GLY A 59 -8.414 8.289 -15.737 1.00 0.00 N ATOM 832 CA GLY A 59 -9.102 8.151 -17.004 1.00 0.00 C ATOM 833 C GLY A 59 -10.590 7.933 -16.820 1.00 0.00 C ATOM 834 O GLY A 59 -11.384 8.210 -17.720 1.00 0.00 O ATOM 0 H GLY A 59 -7.848 7.483 -15.472 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.938 9.045 -17.605 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.678 7.313 -17.557 1.00 0.00 H new ATOM 838 N LEU A 60 -10.970 7.438 -15.648 1.00 0.00 N ATOM 839 CA LEU A 60 -12.379 7.276 -15.308 1.00 0.00 C ATOM 840 C LEU A 60 -13.013 8.636 -15.023 1.00 0.00 C ATOM 841 O LEU A 60 -14.231 8.795 -15.090 1.00 0.00 O ATOM 842 CB LEU A 60 -12.537 6.362 -14.096 1.00 0.00 C ATOM 843 CG LEU A 60 -13.266 5.043 -14.360 1.00 0.00 C ATOM 844 CD1 LEU A 60 -14.739 5.287 -14.649 1.00 0.00 C ATOM 845 CD2 LEU A 60 -12.614 4.285 -15.508 1.00 0.00 C ATOM 0 H LEU A 60 -10.323 7.142 -14.917 1.00 0.00 H new ATOM 0 HA LEU A 60 -12.887 6.819 -16.157 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.547 6.137 -13.700 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -13.075 6.906 -13.320 1.00 0.00 H new ATOM 0 HG LEU A 60 -13.192 4.432 -13.461 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -15.236 4.335 -14.834 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -15.201 5.778 -13.793 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -14.837 5.924 -15.528 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -13.149 3.351 -15.678 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -12.650 4.893 -16.412 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -11.576 4.068 -15.257 1.00 0.00 H new ATOM 857 N GLY A 61 -12.173 9.613 -14.712 1.00 0.00 N ATOM 858 CA GLY A 61 -12.651 10.957 -14.469 1.00 0.00 C ATOM 859 C GLY A 61 -12.385 11.405 -13.052 1.00 0.00 C ATOM 860 O GLY A 61 -12.339 12.601 -12.763 1.00 0.00 O ATOM 0 H GLY A 61 -11.164 9.497 -14.624 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -12.168 11.645 -15.163 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -13.722 11.003 -14.669 1.00 0.00 H new ATOM 864 N TYR A 62 -12.196 10.444 -12.171 1.00 0.00 N ATOM 865 CA TYR A 62 -11.940 10.734 -10.772 1.00 0.00 C ATOM 866 C TYR A 62 -10.449 10.922 -10.552 1.00 0.00 C ATOM 867 O TYR A 62 -9.643 10.102 -10.979 1.00 0.00 O ATOM 868 CB TYR A 62 -12.460 9.605 -9.877 1.00 0.00 C ATOM 869 CG TYR A 62 -13.786 9.021 -10.321 1.00 0.00 C ATOM 870 CD1 TYR A 62 -13.838 7.966 -11.222 1.00 0.00 C ATOM 871 CD2 TYR A 62 -14.985 9.522 -9.830 1.00 0.00 C ATOM 872 CE1 TYR A 62 -15.046 7.432 -11.628 1.00 0.00 C ATOM 873 CE2 TYR A 62 -16.197 8.991 -10.231 1.00 0.00 C ATOM 874 CZ TYR A 62 -16.221 7.944 -11.126 1.00 0.00 C ATOM 875 OH TYR A 62 -17.422 7.414 -11.536 1.00 0.00 O ATOM 0 H TYR A 62 -12.215 9.450 -12.399 1.00 0.00 H new ATOM 0 HA TYR A 62 -12.466 11.651 -10.507 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -11.717 8.808 -9.847 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -12.564 9.982 -8.860 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -12.918 7.556 -11.612 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -14.970 10.339 -9.124 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -15.068 6.617 -12.336 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -17.121 9.395 -9.844 1.00 0.00 H new ATOM 0 HH TYR A 62 -18.157 7.884 -11.089 1.00 0.00 H new ATOM 885 N LYS A 63 -10.079 12.003 -9.894 1.00 0.00 N ATOM 886 CA LYS A 63 -8.683 12.253 -9.609 1.00 0.00 C ATOM 887 C LYS A 63 -8.256 11.350 -8.471 1.00 0.00 C ATOM 888 O LYS A 63 -8.963 11.245 -7.471 1.00 0.00 O ATOM 889 CB LYS A 63 -8.462 13.722 -9.236 1.00 0.00 C ATOM 890 CG LYS A 63 -6.998 14.119 -9.152 1.00 0.00 C ATOM 891 CD LYS A 63 -6.825 15.628 -9.218 1.00 0.00 C ATOM 892 CE LYS A 63 -5.535 16.015 -9.921 1.00 0.00 C ATOM 893 NZ LYS A 63 -5.700 16.065 -11.397 1.00 0.00 N ATOM 0 H LYS A 63 -10.721 12.717 -9.550 1.00 0.00 H new ATOM 0 HA LYS A 63 -8.085 12.042 -10.495 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -8.958 14.353 -9.973 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -8.938 13.919 -8.275 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -6.571 13.743 -8.222 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -6.446 13.652 -9.968 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -7.672 16.069 -9.743 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -6.827 16.039 -8.209 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -5.203 16.988 -9.560 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -4.754 15.298 -9.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -4.797 16.333 -11.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -5.992 15.130 -11.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -6.427 16.768 -11.641 1.00 0.00 H new ATOM 907 N ALA A 64 -7.138 10.668 -8.637 1.00 0.00 N ATOM 908 CA ALA A 64 -6.637 9.779 -7.602 1.00 0.00 C ATOM 909 C ALA A 64 -5.124 9.857 -7.510 1.00 0.00 C ATOM 910 O ALA A 64 -4.463 10.347 -8.423 1.00 0.00 O ATOM 911 CB ALA A 64 -7.077 8.347 -7.865 1.00 0.00 C ATOM 0 H ALA A 64 -6.560 10.711 -9.476 1.00 0.00 H new ATOM 0 HA ALA A 64 -7.057 10.101 -6.649 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -6.692 7.698 -7.079 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -8.166 8.297 -7.876 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -6.689 8.019 -8.829 1.00 0.00 H new ATOM 917 N THR A 65 -4.590 9.396 -6.392 1.00 0.00 N ATOM 918 CA THR A 65 -3.154 9.320 -6.193 1.00 0.00 C ATOM 919 C THR A 65 -2.785 7.985 -5.555 1.00 0.00 C ATOM 920 O THR A 65 -3.345 7.606 -4.523 1.00 0.00 O ATOM 921 CB THR A 65 -2.645 10.471 -5.305 1.00 0.00 C ATOM 922 OG1 THR A 65 -3.690 11.434 -5.102 1.00 0.00 O ATOM 923 CG2 THR A 65 -1.440 11.147 -5.944 1.00 0.00 C ATOM 0 H THR A 65 -5.139 9.065 -5.599 1.00 0.00 H new ATOM 0 HA THR A 65 -2.679 9.406 -7.170 1.00 0.00 H new ATOM 0 HB THR A 65 -2.345 10.057 -4.342 1.00 0.00 H new ATOM 0 HG1 THR A 65 -3.359 12.162 -4.535 1.00 0.00 H new ATOM 0 HG21 THR A 65 -1.095 11.957 -5.302 1.00 0.00 H new ATOM 0 HG22 THR A 65 -0.639 10.419 -6.071 1.00 0.00 H new ATOM 0 HG23 THR A 65 -1.722 11.550 -6.917 1.00 0.00 H new ATOM 931 N LEU A 66 -1.874 7.257 -6.190 1.00 0.00 N ATOM 932 CA LEU A 66 -1.396 5.995 -5.645 1.00 0.00 C ATOM 933 C LEU A 66 -0.614 6.253 -4.365 1.00 0.00 C ATOM 934 O LEU A 66 0.345 7.027 -4.359 1.00 0.00 O ATOM 935 CB LEU A 66 -0.515 5.256 -6.659 1.00 0.00 C ATOM 936 CG LEU A 66 -0.782 3.752 -6.797 1.00 0.00 C ATOM 937 CD1 LEU A 66 -0.398 3.011 -5.524 1.00 0.00 C ATOM 938 CD2 LEU A 66 -2.239 3.494 -7.144 1.00 0.00 C ATOM 0 H LEU A 66 -1.453 7.520 -7.081 1.00 0.00 H new ATOM 0 HA LEU A 66 -2.258 5.366 -5.424 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -0.648 5.721 -7.636 1.00 0.00 H new ATOM 0 HB3 LEU A 66 0.529 5.397 -6.378 1.00 0.00 H new ATOM 0 HG LEU A 66 -0.162 3.375 -7.610 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.597 1.947 -5.648 1.00 0.00 H new ATOM 0 HD12 LEU A 66 0.663 3.160 -5.322 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -0.984 3.395 -4.689 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -2.406 2.421 -7.237 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -2.877 3.894 -6.356 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -2.480 3.982 -8.088 1.00 0.00 H new ATOM 950 N ALA A 67 -1.027 5.603 -3.290 1.00 0.00 N ATOM 951 CA ALA A 67 -0.430 5.818 -1.985 1.00 0.00 C ATOM 952 C ALA A 67 -0.392 4.514 -1.209 1.00 0.00 C ATOM 953 O ALA A 67 -1.390 4.106 -0.613 1.00 0.00 O ATOM 954 CB ALA A 67 -1.211 6.877 -1.226 1.00 0.00 C ATOM 0 H ALA A 67 -1.781 4.916 -3.298 1.00 0.00 H new ATOM 0 HA ALA A 67 0.594 6.170 -2.112 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -0.757 7.033 -0.247 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -1.195 7.812 -1.786 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -2.242 6.547 -1.099 1.00 0.00 H new ATOM 960 N ASP A 68 0.776 3.877 -1.227 1.00 0.00 N ATOM 961 CA ASP A 68 0.969 2.547 -0.643 1.00 0.00 C ATOM 962 C ASP A 68 0.482 2.461 0.805 1.00 0.00 C ATOM 963 O ASP A 68 -0.010 1.416 1.234 1.00 0.00 O ATOM 964 CB ASP A 68 2.451 2.139 -0.727 1.00 0.00 C ATOM 965 CG ASP A 68 3.245 2.519 0.510 1.00 0.00 C ATOM 966 OD1 ASP A 68 3.521 3.723 0.698 1.00 0.00 O ATOM 967 OD2 ASP A 68 3.592 1.613 1.300 1.00 0.00 O ATOM 0 H ASP A 68 1.619 4.267 -1.648 1.00 0.00 H new ATOM 0 HA ASP A 68 0.363 1.854 -1.226 1.00 0.00 H new ATOM 0 HB2 ASP A 68 2.517 1.061 -0.877 1.00 0.00 H new ATOM 0 HB3 ASP A 68 2.902 2.610 -1.600 1.00 0.00 H new ATOM 972 N ALA A 69 0.606 3.557 1.548 1.00 0.00 N ATOM 973 CA ALA A 69 0.198 3.589 2.944 1.00 0.00 C ATOM 974 C ALA A 69 0.089 5.027 3.428 1.00 0.00 C ATOM 975 O ALA A 69 0.481 5.939 2.665 1.00 0.00 O ATOM 976 CB ALA A 69 1.186 2.810 3.801 1.00 0.00 C ATOM 977 OXT ALA A 69 -0.380 5.242 4.565 1.00 0.00 O ATOM 0 H ALA A 69 0.988 4.437 1.202 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.781 3.119 3.034 1.00 0.00 H new ATOM 0 HB1 ALA A 69 0.868 2.842 4.843 1.00 0.00 H new ATOM 0 HB2 ALA A 69 1.221 1.774 3.465 1.00 0.00 H new ATOM 0 HB3 ALA A 69 2.177 3.255 3.710 1.00 0.00 H new TER 983 ALA A 69 HETATM 984 HG HG A 70 -18.084 11.676 -3.870 1.00 0.00 HG2+