USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 481 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 1 MET CE :methyl -118:sc= -2.03! (180deg=-4.08!) USER MOD Set 1.2: A 45 HIS : no HE2:sc= -1.31 K(o=-3.3,f=-5.7!) USER MOD Set 2.1: A 18 SER OG : rot 180:sc= -1.32 USER MOD Set 2.2: A 22 ASN : amide:sc= 0.175 X(o=-1.1,f=-0.83) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= -0.126 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00748 USER MOD Single : A 16 THR OG1 : rot -170:sc= 0.376 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -1.56 K(o=-1.6,f=-4.4!) USER MOD Single : A 28 TYR OH : rot 30:sc= -0.421 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 174:sc= 0.314 (180deg=0.304) USER MOD Single : A 34 THR OG1 : rot 144:sc= -1.66 USER MOD Single : A 37 LYS NZ :NH3+ 156:sc= -0.0446 (180deg=-0.365) USER MOD Single : A 39 MET CE :methyl -123:sc= -7.62! (180deg=-10.8!) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.0086) USER MOD Single : A 47 TYR OH : rot 180:sc= -0.418 USER MOD Single : A 48 HIS : no HD1:sc= -0.314 X(o=-0.31,f=0) USER MOD Single : A 50 ASN : amide:sc= 0.079 X(o=0.079,f=-0.16) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -2.421 12.223 2.927 1.00 0.00 N ATOM 2 CA MET A 1 -1.135 11.482 3.069 1.00 0.00 C ATOM 3 C MET A 1 -0.828 10.729 1.760 1.00 0.00 C ATOM 4 O MET A 1 -0.919 9.518 1.688 1.00 0.00 O ATOM 5 CB MET A 1 -1.227 10.539 4.280 1.00 0.00 C ATOM 6 CG MET A 1 0.148 10.396 4.936 1.00 0.00 C ATOM 7 SD MET A 1 0.355 11.689 6.186 1.00 0.00 S ATOM 8 CE MET A 1 2.139 11.489 6.409 1.00 0.00 C ATOM 0 H1 MET A 1 -2.628 12.731 3.810 1.00 0.00 H new ATOM 0 H2 MET A 1 -2.344 12.905 2.145 1.00 0.00 H new ATOM 0 H3 MET A 1 -3.189 11.551 2.726 1.00 0.00 H new ATOM 0 HA MET A 1 -0.310 12.172 3.248 1.00 0.00 H new ATOM 0 HB2 MET A 1 -1.945 10.929 5.002 1.00 0.00 H new ATOM 0 HB3 MET A 1 -1.592 9.562 3.964 1.00 0.00 H new ATOM 0 HG2 MET A 1 0.243 9.412 5.395 1.00 0.00 H new ATOM 0 HG3 MET A 1 0.932 10.474 4.183 1.00 0.00 H new ATOM 0 HE1 MET A 1 2.346 11.193 7.437 1.00 0.00 H new ATOM 0 HE2 MET A 1 2.507 10.721 5.729 1.00 0.00 H new ATOM 0 HE3 MET A 1 2.640 12.433 6.195 1.00 0.00 H new ATOM 20 N LYS A 2 -0.467 11.463 0.730 1.00 0.00 N ATOM 21 CA LYS A 2 -0.137 10.896 -0.623 1.00 0.00 C ATOM 22 C LYS A 2 0.812 9.683 -0.567 1.00 0.00 C ATOM 23 O LYS A 2 1.538 9.476 0.389 1.00 0.00 O ATOM 24 CB LYS A 2 0.498 11.980 -1.502 1.00 0.00 C ATOM 25 CG LYS A 2 -0.558 13.009 -1.925 1.00 0.00 C ATOM 26 CD LYS A 2 0.126 14.228 -2.550 1.00 0.00 C ATOM 27 CE LYS A 2 -0.917 15.203 -3.111 1.00 0.00 C ATOM 28 NZ LYS A 2 -0.325 16.569 -3.231 1.00 0.00 N ATOM 0 H LYS A 2 -0.384 12.479 0.775 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.080 10.550 -1.045 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.301 12.476 -0.956 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.946 11.525 -2.385 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.249 12.562 -2.640 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.148 13.315 -1.061 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.738 14.732 -1.802 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.797 13.907 -3.347 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.261 14.859 -4.087 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.789 15.231 -2.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.038 17.224 -3.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.018 16.898 -2.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.494 16.538 -3.872 1.00 0.00 H new ATOM 42 N LEU A 3 0.792 8.889 -1.612 1.00 0.00 N ATOM 43 CA LEU A 3 1.650 7.667 -1.720 1.00 0.00 C ATOM 44 C LEU A 3 3.128 8.017 -1.501 1.00 0.00 C ATOM 45 O LEU A 3 3.812 7.304 -0.787 1.00 0.00 O ATOM 46 CB LEU A 3 1.485 7.042 -3.111 1.00 0.00 C ATOM 47 CG LEU A 3 1.262 5.534 -2.971 1.00 0.00 C ATOM 48 CD1 LEU A 3 0.820 4.931 -4.304 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.565 4.864 -2.529 1.00 0.00 C ATOM 0 H LEU A 3 0.194 9.045 -2.423 1.00 0.00 H new ATOM 0 HA LEU A 3 1.337 6.960 -0.952 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.641 7.498 -3.629 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.372 7.235 -3.715 1.00 0.00 H new ATOM 0 HG LEU A 3 0.482 5.366 -2.228 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.666 3.858 -4.185 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.112 5.398 -4.623 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.590 5.106 -5.056 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.406 3.790 -2.429 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.340 5.049 -3.273 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.878 5.275 -1.569 1.00 0.00 H new ATOM 61 N ASP A 4 3.597 9.089 -2.106 1.00 0.00 N ATOM 62 CA ASP A 4 5.026 9.519 -1.962 1.00 0.00 C ATOM 63 C ASP A 4 5.381 9.798 -0.495 1.00 0.00 C ATOM 64 O ASP A 4 6.370 9.275 -0.012 1.00 0.00 O ATOM 65 CB ASP A 4 5.312 10.766 -2.806 1.00 0.00 C ATOM 66 CG ASP A 4 6.781 10.746 -3.243 1.00 0.00 C ATOM 67 OD1 ASP A 4 7.065 10.124 -4.256 1.00 0.00 O ATOM 68 OD2 ASP A 4 7.594 11.348 -2.560 1.00 0.00 O ATOM 0 H ASP A 4 3.035 9.694 -2.705 1.00 0.00 H new ATOM 0 HA ASP A 4 5.647 8.698 -2.320 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.660 10.788 -3.679 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.103 11.667 -2.229 1.00 0.00 H new ATOM 73 N GLU A 5 4.601 10.596 0.203 1.00 0.00 N ATOM 74 CA GLU A 5 4.882 10.907 1.632 1.00 0.00 C ATOM 75 C GLU A 5 4.741 9.630 2.469 1.00 0.00 C ATOM 76 O GLU A 5 5.571 9.364 3.317 1.00 0.00 O ATOM 77 CB GLU A 5 3.974 12.049 2.079 1.00 0.00 C ATOM 78 CG GLU A 5 2.485 11.719 2.060 1.00 0.00 C ATOM 79 CD GLU A 5 1.697 12.978 2.444 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.631 13.282 3.624 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.166 13.623 1.552 1.00 0.00 O ATOM 0 H GLU A 5 3.768 11.050 -0.172 1.00 0.00 H new ATOM 0 HA GLU A 5 5.907 11.250 1.773 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.255 12.345 3.090 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.150 12.910 1.434 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.187 11.374 1.070 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.268 10.910 2.758 1.00 0.00 H new ATOM 88 N ILE A 6 3.717 8.846 2.215 1.00 0.00 N ATOM 89 CA ILE A 6 3.482 7.561 2.943 1.00 0.00 C ATOM 90 C ILE A 6 4.678 6.632 2.662 1.00 0.00 C ATOM 91 O ILE A 6 5.054 5.865 3.528 1.00 0.00 O ATOM 92 CB ILE A 6 2.134 6.990 2.465 1.00 0.00 C ATOM 93 CG1 ILE A 6 1.066 7.833 3.172 1.00 0.00 C ATOM 94 CG2 ILE A 6 1.966 5.493 2.771 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.270 7.102 3.323 1.00 0.00 C ATOM 0 H ILE A 6 3.012 9.055 1.508 1.00 0.00 H new ATOM 0 HA ILE A 6 3.418 7.687 4.024 1.00 0.00 H new ATOM 0 HB ILE A 6 2.056 7.050 1.379 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.431 8.119 4.159 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.908 8.754 2.611 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.996 5.154 2.408 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.756 4.929 2.275 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.027 5.333 3.847 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.984 7.750 3.831 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.655 6.840 2.337 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.124 6.194 3.909 1.00 0.00 H new ATOM 107 N ALA A 7 5.266 6.710 1.486 1.00 0.00 N ATOM 108 CA ALA A 7 6.444 5.861 1.119 1.00 0.00 C ATOM 109 C ALA A 7 7.673 6.339 1.905 1.00 0.00 C ATOM 110 O ALA A 7 8.347 5.532 2.520 1.00 0.00 O ATOM 111 CB ALA A 7 6.727 5.972 -0.383 1.00 0.00 C ATOM 0 H ALA A 7 4.966 7.346 0.747 1.00 0.00 H new ATOM 0 HA ALA A 7 6.227 4.821 1.363 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.585 5.351 -0.638 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.855 5.634 -0.943 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.942 7.010 -0.637 1.00 0.00 H new ATOM 117 N ARG A 8 7.950 7.628 1.881 1.00 0.00 N ATOM 118 CA ARG A 8 9.124 8.207 2.613 1.00 0.00 C ATOM 119 C ARG A 8 8.930 8.127 4.139 1.00 0.00 C ATOM 120 O ARG A 8 9.899 8.003 4.867 1.00 0.00 O ATOM 121 CB ARG A 8 9.396 9.646 2.136 1.00 0.00 C ATOM 122 CG ARG A 8 8.282 10.624 2.528 1.00 0.00 C ATOM 123 CD ARG A 8 8.883 11.882 3.165 1.00 0.00 C ATOM 124 NE ARG A 8 9.335 11.578 4.556 1.00 0.00 N ATOM 125 CZ ARG A 8 10.309 12.260 5.098 1.00 0.00 C ATOM 126 NH1 ARG A 8 11.549 11.874 4.929 1.00 0.00 N ATOM 127 NH2 ARG A 8 10.029 13.324 5.806 1.00 0.00 N ATOM 0 H ARG A 8 7.396 8.316 1.371 1.00 0.00 H new ATOM 0 HA ARG A 8 10.006 7.609 2.381 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.340 9.991 2.557 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.510 9.649 1.052 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.700 10.896 1.647 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.597 10.145 3.227 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.724 12.236 2.569 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.143 12.682 3.180 1.00 0.00 H new ATOM 0 HE ARG A 8 8.881 10.834 5.086 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.753 11.042 4.375 1.00 0.00 H new ATOM 0 HH12 ARG A 8 12.311 12.405 5.351 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.059 13.613 5.930 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.781 13.864 6.234 1.00 0.00 H new ATOM 141 N LEU A 9 7.704 8.190 4.615 1.00 0.00 N ATOM 142 CA LEU A 9 7.379 8.115 6.071 1.00 0.00 C ATOM 143 C LEU A 9 7.412 6.642 6.515 1.00 0.00 C ATOM 144 O LEU A 9 7.867 6.341 7.604 1.00 0.00 O ATOM 145 CB LEU A 9 5.971 8.689 6.239 1.00 0.00 C ATOM 146 CG LEU A 9 5.641 8.955 7.705 1.00 0.00 C ATOM 147 CD1 LEU A 9 6.264 10.282 8.139 1.00 0.00 C ATOM 148 CD2 LEU A 9 4.122 9.049 7.826 1.00 0.00 C ATOM 0 H LEU A 9 6.882 8.295 4.020 1.00 0.00 H new ATOM 0 HA LEU A 9 8.094 8.673 6.676 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.886 9.617 5.673 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.242 7.994 5.822 1.00 0.00 H new ATOM 0 HG LEU A 9 6.033 8.157 8.336 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.027 10.470 9.186 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.346 10.234 8.015 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.864 11.090 7.526 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.851 9.239 8.864 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.757 9.864 7.201 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.672 8.111 7.499 1.00 0.00 H new ATOM 160 N ALA A 10 6.939 5.744 5.675 1.00 0.00 N ATOM 161 CA ALA A 10 6.925 4.282 5.993 1.00 0.00 C ATOM 162 C ALA A 10 8.352 3.731 5.881 1.00 0.00 C ATOM 163 O ALA A 10 8.785 2.977 6.733 1.00 0.00 O ATOM 164 CB ALA A 10 6.032 3.536 4.999 1.00 0.00 C ATOM 0 H ALA A 10 6.553 5.975 4.760 1.00 0.00 H new ATOM 0 HA ALA A 10 6.540 4.141 7.003 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.029 2.473 5.239 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.016 3.925 5.060 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.415 3.678 3.988 1.00 0.00 H new ATOM 170 N GLY A 11 9.057 4.118 4.840 1.00 0.00 N ATOM 171 CA GLY A 11 10.460 3.664 4.608 1.00 0.00 C ATOM 172 C GLY A 11 10.651 2.914 3.284 1.00 0.00 C ATOM 173 O GLY A 11 11.506 2.045 3.222 1.00 0.00 O ATOM 0 H GLY A 11 8.701 4.750 4.122 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.121 4.531 4.624 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.764 3.016 5.430 1.00 0.00 H new ATOM 177 N VAL A 12 9.896 3.229 2.257 1.00 0.00 N ATOM 178 CA VAL A 12 10.035 2.541 0.930 1.00 0.00 C ATOM 179 C VAL A 12 9.999 3.567 -0.218 1.00 0.00 C ATOM 180 O VAL A 12 10.347 4.719 -0.015 1.00 0.00 O ATOM 181 CB VAL A 12 8.973 1.439 0.742 1.00 0.00 C ATOM 182 CG1 VAL A 12 8.921 0.508 1.947 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.564 1.995 0.522 1.00 0.00 C ATOM 0 H VAL A 12 9.174 3.949 2.283 1.00 0.00 H new ATOM 0 HA VAL A 12 11.006 2.046 0.910 1.00 0.00 H new ATOM 0 HB VAL A 12 9.282 0.897 -0.152 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.163 -0.257 1.783 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.893 0.033 2.082 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.670 1.082 2.839 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.863 1.170 0.396 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.270 2.593 1.385 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.554 2.619 -0.372 1.00 0.00 H new ATOM 193 N SER A 13 9.587 3.170 -1.405 1.00 0.00 N ATOM 194 CA SER A 13 9.518 4.090 -2.580 1.00 0.00 C ATOM 195 C SER A 13 8.070 4.244 -3.077 1.00 0.00 C ATOM 196 O SER A 13 7.158 3.572 -2.618 1.00 0.00 O ATOM 197 CB SER A 13 10.406 3.514 -3.690 1.00 0.00 C ATOM 198 OG SER A 13 10.519 4.453 -4.753 1.00 0.00 O ATOM 0 H SER A 13 9.288 2.216 -1.607 1.00 0.00 H new ATOM 0 HA SER A 13 9.869 5.081 -2.291 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.394 3.280 -3.293 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.982 2.581 -4.060 1.00 0.00 H new ATOM 0 HG SER A 13 11.088 4.081 -5.459 1.00 0.00 H new ATOM 204 N ARG A 14 7.901 5.143 -4.022 1.00 0.00 N ATOM 205 CA ARG A 14 6.593 5.475 -4.668 1.00 0.00 C ATOM 206 C ARG A 14 5.713 4.239 -4.905 1.00 0.00 C ATOM 207 O ARG A 14 4.559 4.244 -4.516 1.00 0.00 O ATOM 208 CB ARG A 14 6.878 6.141 -6.021 1.00 0.00 C ATOM 209 CG ARG A 14 6.126 7.464 -6.140 1.00 0.00 C ATOM 210 CD ARG A 14 4.626 7.226 -6.341 1.00 0.00 C ATOM 211 NE ARG A 14 3.884 8.413 -5.830 1.00 0.00 N ATOM 212 CZ ARG A 14 3.923 9.539 -6.492 1.00 0.00 C ATOM 213 NH1 ARG A 14 4.883 10.395 -6.252 1.00 0.00 N ATOM 214 NH2 ARG A 14 3.009 9.796 -7.392 1.00 0.00 N ATOM 0 H ARG A 14 8.675 5.694 -4.392 1.00 0.00 H new ATOM 0 HA ARG A 14 6.049 6.137 -3.994 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.949 6.315 -6.128 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.581 5.474 -6.830 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.286 8.060 -5.241 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.522 8.038 -6.978 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.406 7.068 -7.397 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.311 6.326 -5.812 1.00 0.00 H new ATOM 0 HE ARG A 14 3.347 8.347 -4.965 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.594 10.181 -5.552 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.921 11.276 -6.764 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.269 9.118 -7.575 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.036 10.674 -7.911 1.00 0.00 H new ATOM 228 N THR A 15 6.231 3.203 -5.529 1.00 0.00 N ATOM 229 CA THR A 15 5.419 1.977 -5.793 1.00 0.00 C ATOM 230 C THR A 15 5.506 0.956 -4.662 1.00 0.00 C ATOM 231 O THR A 15 4.518 0.309 -4.384 1.00 0.00 O ATOM 232 CB THR A 15 5.814 1.247 -7.078 1.00 0.00 C ATOM 233 OG1 THR A 15 6.907 1.863 -7.750 1.00 0.00 O ATOM 234 CG2 THR A 15 4.603 1.188 -8.003 1.00 0.00 C ATOM 0 H THR A 15 7.192 3.159 -5.868 1.00 0.00 H new ATOM 0 HA THR A 15 4.403 2.362 -5.885 1.00 0.00 H new ATOM 0 HB THR A 15 6.141 0.244 -6.803 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.119 1.357 -8.562 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.873 0.669 -8.923 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.793 0.652 -7.508 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.276 2.201 -8.240 1.00 0.00 H new ATOM 242 N THR A 16 6.640 0.804 -4.024 1.00 0.00 N ATOM 243 CA THR A 16 6.773 -0.187 -2.909 1.00 0.00 C ATOM 244 C THR A 16 5.732 0.114 -1.838 1.00 0.00 C ATOM 245 O THR A 16 5.114 -0.791 -1.310 1.00 0.00 O ATOM 246 CB THR A 16 8.155 -0.208 -2.251 1.00 0.00 C ATOM 247 OG1 THR A 16 9.062 0.710 -2.860 1.00 0.00 O ATOM 248 CG2 THR A 16 8.720 -1.630 -2.290 1.00 0.00 C ATOM 0 H THR A 16 7.489 1.330 -4.230 1.00 0.00 H new ATOM 0 HA THR A 16 6.621 -1.168 -3.359 1.00 0.00 H new ATOM 0 HB THR A 16 8.035 0.111 -1.216 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.966 0.552 -2.517 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.704 -1.644 -1.821 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.052 -2.302 -1.751 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.807 -1.959 -3.326 1.00 0.00 H new ATOM 256 N ALA A 17 5.547 1.373 -1.544 1.00 0.00 N ATOM 257 CA ALA A 17 4.545 1.796 -0.524 1.00 0.00 C ATOM 258 C ALA A 17 3.171 1.477 -1.117 1.00 0.00 C ATOM 259 O ALA A 17 2.296 1.017 -0.407 1.00 0.00 O ATOM 260 CB ALA A 17 4.716 3.284 -0.223 1.00 0.00 C ATOM 0 H ALA A 17 6.059 2.141 -1.977 1.00 0.00 H new ATOM 0 HA ALA A 17 4.669 1.273 0.425 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.983 3.591 0.523 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.720 3.465 0.160 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.567 3.859 -1.137 1.00 0.00 H new ATOM 266 N SER A 18 3.025 1.708 -2.407 1.00 0.00 N ATOM 267 CA SER A 18 1.776 1.444 -3.184 1.00 0.00 C ATOM 268 C SER A 18 1.338 -0.013 -2.984 1.00 0.00 C ATOM 269 O SER A 18 0.154 -0.287 -3.015 1.00 0.00 O ATOM 270 CB SER A 18 2.078 1.667 -4.668 1.00 0.00 C ATOM 271 OG SER A 18 0.894 2.044 -5.353 1.00 0.00 O ATOM 0 H SER A 18 3.775 2.094 -2.980 1.00 0.00 H new ATOM 0 HA SER A 18 0.982 2.110 -2.845 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.836 2.442 -4.781 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.487 0.756 -5.105 1.00 0.00 H new ATOM 0 HG SER A 18 1.096 2.186 -6.301 1.00 0.00 H new ATOM 277 N TYR A 19 2.276 -0.915 -2.775 1.00 0.00 N ATOM 278 CA TYR A 19 1.977 -2.360 -2.554 1.00 0.00 C ATOM 279 C TYR A 19 1.075 -2.422 -1.324 1.00 0.00 C ATOM 280 O TYR A 19 0.028 -3.040 -1.330 1.00 0.00 O ATOM 281 CB TYR A 19 3.265 -3.104 -2.197 1.00 0.00 C ATOM 282 CG TYR A 19 4.312 -3.081 -3.294 1.00 0.00 C ATOM 283 CD1 TYR A 19 4.096 -2.467 -4.537 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.540 -3.695 -3.039 1.00 0.00 C ATOM 285 CE1 TYR A 19 5.095 -2.470 -5.515 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.542 -3.699 -4.013 1.00 0.00 C ATOM 287 CZ TYR A 19 6.322 -3.086 -5.251 1.00 0.00 C ATOM 288 OH TYR A 19 7.312 -3.090 -6.210 1.00 0.00 O ATOM 0 H TYR A 19 3.271 -0.692 -2.749 1.00 0.00 H new ATOM 0 HA TYR A 19 1.526 -2.801 -3.443 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.689 -2.664 -1.294 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.021 -4.140 -1.962 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.150 -1.988 -4.740 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.716 -4.169 -2.085 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.920 -1.998 -6.471 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.489 -4.177 -3.809 1.00 0.00 H new ATOM 0 HH TYR A 19 8.100 -3.559 -5.864 1.00 0.00 H new ATOM 298 N VAL A 20 1.525 -1.753 -0.288 1.00 0.00 N ATOM 299 CA VAL A 20 0.785 -1.692 0.996 1.00 0.00 C ATOM 300 C VAL A 20 -0.532 -0.908 0.845 1.00 0.00 C ATOM 301 O VAL A 20 -1.546 -1.328 1.373 1.00 0.00 O ATOM 302 CB VAL A 20 1.698 -1.090 2.072 1.00 0.00 C ATOM 303 CG1 VAL A 20 0.921 -0.590 3.296 1.00 0.00 C ATOM 304 CG2 VAL A 20 2.703 -2.155 2.525 1.00 0.00 C ATOM 0 H VAL A 20 2.403 -1.234 -0.289 1.00 0.00 H new ATOM 0 HA VAL A 20 0.505 -2.700 1.303 1.00 0.00 H new ATOM 0 HB VAL A 20 2.202 -0.231 1.629 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.617 -0.175 4.024 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.215 0.181 2.988 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.378 -1.421 3.746 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.357 -1.736 3.290 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.166 -3.011 2.935 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.302 -2.476 1.673 1.00 0.00 H new ATOM 314 N ILE A 21 -0.521 0.208 0.147 1.00 0.00 N ATOM 315 CA ILE A 21 -1.747 1.044 -0.050 1.00 0.00 C ATOM 316 C ILE A 21 -2.787 0.291 -0.892 1.00 0.00 C ATOM 317 O ILE A 21 -3.965 0.295 -0.574 1.00 0.00 O ATOM 318 CB ILE A 21 -1.395 2.369 -0.731 1.00 0.00 C ATOM 319 CG1 ILE A 21 -0.101 2.925 -0.121 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.552 3.349 -0.524 1.00 0.00 C ATOM 321 CD1 ILE A 21 -0.055 4.454 -0.031 1.00 0.00 C ATOM 0 H ILE A 21 0.313 0.581 -0.306 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.171 1.253 0.932 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.239 2.219 -1.799 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.024 2.510 0.879 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.745 2.582 -0.717 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.315 4.298 -1.004 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.461 2.937 -0.963 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.706 3.511 0.543 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.892 4.764 0.411 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.146 4.880 -1.030 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.878 4.807 0.590 1.00 0.00 H new ATOM 333 N ASN A 22 -2.341 -0.345 -1.952 1.00 0.00 N ATOM 334 CA ASN A 22 -3.234 -1.123 -2.865 1.00 0.00 C ATOM 335 C ASN A 22 -3.580 -2.505 -2.285 1.00 0.00 C ATOM 336 O ASN A 22 -4.502 -3.132 -2.777 1.00 0.00 O ATOM 337 CB ASN A 22 -2.502 -1.343 -4.192 1.00 0.00 C ATOM 338 CG ASN A 22 -2.685 -0.141 -5.122 1.00 0.00 C ATOM 339 OD1 ASN A 22 -3.557 -0.139 -5.965 1.00 0.00 O ATOM 340 ND2 ASN A 22 -1.890 0.886 -5.002 1.00 0.00 N ATOM 0 H ASN A 22 -1.359 -0.355 -2.228 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.156 -0.557 -2.996 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.441 -1.504 -4.004 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.880 -2.243 -4.676 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.001 1.692 -5.617 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.157 0.883 -4.293 1.00 0.00 H new ATOM 347 N GLY A 23 -2.868 -2.987 -1.286 1.00 0.00 N ATOM 348 CA GLY A 23 -3.140 -4.331 -0.683 1.00 0.00 C ATOM 349 C GLY A 23 -2.576 -5.394 -1.635 1.00 0.00 C ATOM 350 O GLY A 23 -3.195 -6.417 -1.863 1.00 0.00 O ATOM 0 H GLY A 23 -2.090 -2.488 -0.855 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.673 -4.411 0.299 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.211 -4.476 -0.540 1.00 0.00 H new ATOM 354 N LYS A 24 -1.413 -5.129 -2.184 1.00 0.00 N ATOM 355 CA LYS A 24 -0.720 -6.038 -3.140 1.00 0.00 C ATOM 356 C LYS A 24 0.677 -6.460 -2.658 1.00 0.00 C ATOM 357 O LYS A 24 1.390 -7.089 -3.419 1.00 0.00 O ATOM 358 CB LYS A 24 -0.540 -5.242 -4.420 1.00 0.00 C ATOM 359 CG LYS A 24 -1.615 -5.587 -5.453 1.00 0.00 C ATOM 360 CD LYS A 24 -1.836 -4.397 -6.386 1.00 0.00 C ATOM 361 CE LYS A 24 -3.134 -4.596 -7.173 1.00 0.00 C ATOM 362 NZ LYS A 24 -3.431 -3.374 -7.976 1.00 0.00 N ATOM 0 H LYS A 24 -0.894 -4.272 -1.993 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.313 -6.945 -3.258 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.579 -4.176 -4.195 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.446 -5.443 -4.839 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.312 -6.461 -6.029 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.547 -5.844 -4.950 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.887 -3.474 -5.809 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.994 -4.298 -7.072 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.043 -5.461 -7.830 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.957 -4.801 -6.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.313 -3.514 -8.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.537 -2.558 -7.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.650 -3.197 -8.640 1.00 0.00 H new ATOM 376 N ALA A 25 1.069 -6.132 -1.444 1.00 0.00 N ATOM 377 CA ALA A 25 2.416 -6.495 -0.891 1.00 0.00 C ATOM 378 C ALA A 25 2.824 -7.933 -1.239 1.00 0.00 C ATOM 379 O ALA A 25 3.884 -8.139 -1.809 1.00 0.00 O ATOM 380 CB ALA A 25 2.408 -6.309 0.630 1.00 0.00 C ATOM 0 H ALA A 25 0.486 -5.608 -0.792 1.00 0.00 H new ATOM 0 HA ALA A 25 3.151 -5.833 -1.349 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.386 -6.572 1.034 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.185 -5.269 0.868 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.648 -6.953 1.071 1.00 0.00 H new ATOM 386 N LYS A 26 1.991 -8.897 -0.902 1.00 0.00 N ATOM 387 CA LYS A 26 2.246 -10.337 -1.177 1.00 0.00 C ATOM 388 C LYS A 26 2.432 -10.567 -2.687 1.00 0.00 C ATOM 389 O LYS A 26 3.248 -11.378 -3.082 1.00 0.00 O ATOM 390 CB LYS A 26 1.051 -11.162 -0.679 1.00 0.00 C ATOM 391 CG LYS A 26 0.789 -10.976 0.823 1.00 0.00 C ATOM 392 CD LYS A 26 1.958 -11.515 1.656 1.00 0.00 C ATOM 393 CE LYS A 26 1.516 -12.694 2.534 1.00 0.00 C ATOM 394 NZ LYS A 26 0.704 -12.229 3.701 1.00 0.00 N ATOM 0 H LYS A 26 1.106 -8.724 -0.425 1.00 0.00 H new ATOM 0 HA LYS A 26 3.155 -10.645 -0.659 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.159 -10.877 -1.237 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.232 -12.217 -0.884 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.639 -9.919 1.041 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.130 -11.492 1.102 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.764 -11.833 0.994 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.357 -10.719 2.285 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.932 -13.395 1.938 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.393 -13.233 2.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.420 -13.048 4.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.271 -11.579 4.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.145 -11.736 3.359 1.00 0.00 H new ATOM 408 N GLN A 27 1.684 -9.858 -3.507 1.00 0.00 N ATOM 409 CA GLN A 27 1.755 -9.970 -5.002 1.00 0.00 C ATOM 410 C GLN A 27 3.145 -9.595 -5.526 1.00 0.00 C ATOM 411 O GLN A 27 3.633 -10.209 -6.457 1.00 0.00 O ATOM 412 CB GLN A 27 0.804 -8.965 -5.667 1.00 0.00 C ATOM 413 CG GLN A 27 -0.608 -9.061 -5.090 1.00 0.00 C ATOM 414 CD GLN A 27 -1.654 -9.088 -6.207 1.00 0.00 C ATOM 415 OE1 GLN A 27 -2.557 -8.275 -6.236 1.00 0.00 O ATOM 416 NE2 GLN A 27 -1.586 -9.996 -7.143 1.00 0.00 N ATOM 0 H GLN A 27 0.998 -9.177 -3.183 1.00 0.00 H new ATOM 0 HA GLN A 27 1.500 -11.003 -5.236 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.187 -7.954 -5.528 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.772 -9.149 -6.741 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.696 -9.961 -4.482 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.795 -8.212 -4.432 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.834 -10.685 -7.132 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.285 -10.016 -7.885 1.00 0.00 H new ATOM 425 N TYR A 28 3.747 -8.588 -4.941 1.00 0.00 N ATOM 426 CA TYR A 28 5.084 -8.095 -5.353 1.00 0.00 C ATOM 427 C TYR A 28 6.203 -8.848 -4.615 1.00 0.00 C ATOM 428 O TYR A 28 6.533 -9.945 -5.027 1.00 0.00 O ATOM 429 CB TYR A 28 5.041 -6.587 -5.078 1.00 0.00 C ATOM 430 CG TYR A 28 3.978 -5.919 -5.929 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.998 -6.042 -7.323 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.968 -5.168 -5.320 1.00 0.00 C ATOM 433 CE1 TYR A 28 3.018 -5.418 -8.103 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.988 -4.544 -6.099 1.00 0.00 C ATOM 435 CZ TYR A 28 2.009 -4.666 -7.490 1.00 0.00 C ATOM 436 OH TYR A 28 1.032 -4.040 -8.240 1.00 0.00 O ATOM 0 H TYR A 28 3.341 -8.071 -4.161 1.00 0.00 H new ATOM 0 HA TYR A 28 5.310 -8.276 -6.404 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.834 -6.410 -4.023 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.015 -6.145 -5.290 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.774 -6.622 -7.800 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.944 -5.069 -4.245 1.00 0.00 H new ATOM 0 HE1 TYR A 28 3.040 -5.517 -9.178 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.211 -3.965 -5.622 1.00 0.00 H new ATOM 0 HH TYR A 28 0.870 -4.553 -9.059 1.00 0.00 H new ATOM 446 N ARG A 29 6.768 -8.291 -3.565 1.00 0.00 N ATOM 447 CA ARG A 29 7.862 -8.950 -2.785 1.00 0.00 C ATOM 448 C ARG A 29 8.018 -8.305 -1.399 1.00 0.00 C ATOM 449 O ARG A 29 9.117 -8.070 -0.916 1.00 0.00 O ATOM 450 CB ARG A 29 9.172 -8.915 -3.586 1.00 0.00 C ATOM 451 CG ARG A 29 9.409 -10.259 -4.278 1.00 0.00 C ATOM 452 CD ARG A 29 10.871 -10.370 -4.728 1.00 0.00 C ATOM 453 NE ARG A 29 11.100 -9.491 -5.913 1.00 0.00 N ATOM 454 CZ ARG A 29 12.143 -8.703 -5.968 1.00 0.00 C ATOM 455 NH1 ARG A 29 12.127 -7.562 -5.323 1.00 0.00 N ATOM 456 NH2 ARG A 29 13.190 -9.063 -6.665 1.00 0.00 N ATOM 0 H ARG A 29 6.503 -7.373 -3.207 1.00 0.00 H new ATOM 0 HA ARG A 29 7.598 -9.994 -2.618 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.131 -8.118 -4.329 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.006 -8.688 -2.922 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.167 -11.075 -3.597 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.747 -10.355 -5.139 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.535 -10.080 -3.914 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.107 -11.404 -4.979 1.00 0.00 H new ATOM 0 HE ARG A 29 10.437 -9.505 -6.688 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.305 -7.293 -4.782 1.00 0.00 H new ATOM 0 HH12 ARG A 29 12.937 -6.943 -5.362 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.190 -9.954 -7.162 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.006 -8.453 -6.712 1.00 0.00 H new ATOM 470 N VAL A 30 6.908 -8.036 -0.760 1.00 0.00 N ATOM 471 CA VAL A 30 6.905 -7.421 0.598 1.00 0.00 C ATOM 472 C VAL A 30 5.894 -8.212 1.449 1.00 0.00 C ATOM 473 O VAL A 30 4.989 -7.686 2.066 1.00 0.00 O ATOM 474 CB VAL A 30 6.639 -5.901 0.509 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.313 -5.254 -0.701 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.163 -5.559 0.376 1.00 0.00 C ATOM 0 H VAL A 30 5.979 -8.223 -1.136 1.00 0.00 H new ATOM 0 HA VAL A 30 7.877 -7.488 1.087 1.00 0.00 H new ATOM 0 HB VAL A 30 7.046 -5.519 1.445 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.092 -4.187 -0.713 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.391 -5.401 -0.639 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.937 -5.713 -1.615 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.044 -4.477 0.318 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.764 -6.017 -0.529 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.622 -5.938 1.243 1.00 0.00 H new ATOM 486 N SER A 31 6.078 -9.516 1.457 1.00 0.00 N ATOM 487 CA SER A 31 5.226 -10.499 2.204 1.00 0.00 C ATOM 488 C SER A 31 4.917 -10.047 3.643 1.00 0.00 C ATOM 489 O SER A 31 3.848 -10.324 4.162 1.00 0.00 O ATOM 490 CB SER A 31 5.928 -11.864 2.162 1.00 0.00 C ATOM 491 OG SER A 31 5.206 -12.838 2.912 1.00 0.00 O ATOM 0 H SER A 31 6.836 -9.962 0.940 1.00 0.00 H new ATOM 0 HA SER A 31 4.252 -10.570 1.720 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.024 -12.195 1.128 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.938 -11.769 2.561 1.00 0.00 H new ATOM 0 HG SER A 31 5.674 -13.698 2.867 1.00 0.00 H new ATOM 497 N ASP A 32 5.847 -9.356 4.258 1.00 0.00 N ATOM 498 CA ASP A 32 5.691 -8.837 5.657 1.00 0.00 C ATOM 499 C ASP A 32 6.663 -7.691 5.955 1.00 0.00 C ATOM 500 O ASP A 32 6.278 -6.733 6.599 1.00 0.00 O ATOM 501 CB ASP A 32 5.875 -9.939 6.700 1.00 0.00 C ATOM 502 CG ASP A 32 4.617 -10.039 7.573 1.00 0.00 C ATOM 503 OD1 ASP A 32 4.316 -9.089 8.281 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.966 -11.067 7.522 1.00 0.00 O ATOM 0 H ASP A 32 6.743 -9.121 3.831 1.00 0.00 H new ATOM 0 HA ASP A 32 4.671 -8.458 5.723 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.064 -10.892 6.207 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.744 -9.724 7.321 1.00 0.00 H new ATOM 509 N LYS A 33 7.888 -7.806 5.487 1.00 0.00 N ATOM 510 CA LYS A 33 8.983 -6.799 5.663 1.00 0.00 C ATOM 511 C LYS A 33 8.436 -5.365 5.602 1.00 0.00 C ATOM 512 O LYS A 33 8.665 -4.579 6.504 1.00 0.00 O ATOM 513 CB LYS A 33 9.974 -6.964 4.507 1.00 0.00 C ATOM 514 CG LYS A 33 10.662 -8.335 4.518 1.00 0.00 C ATOM 515 CD LYS A 33 10.430 -9.049 3.179 1.00 0.00 C ATOM 516 CE LYS A 33 11.619 -8.823 2.235 1.00 0.00 C ATOM 517 NZ LYS A 33 11.311 -7.762 1.229 1.00 0.00 N ATOM 0 H LYS A 33 8.187 -8.621 4.951 1.00 0.00 H new ATOM 0 HA LYS A 33 9.451 -6.963 6.634 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.450 -6.831 3.561 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.730 -6.181 4.565 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.731 -8.213 4.694 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.271 -8.941 5.335 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.291 -10.117 3.349 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.515 -8.678 2.716 1.00 0.00 H new ATOM 0 HE2 LYS A 33 12.497 -8.537 2.813 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.864 -9.754 1.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.163 -7.557 0.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.553 -8.092 0.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.002 -6.898 1.719 1.00 0.00 H new ATOM 531 N THR A 34 7.724 -5.055 4.541 1.00 0.00 N ATOM 532 CA THR A 34 7.119 -3.706 4.337 1.00 0.00 C ATOM 533 C THR A 34 5.655 -3.698 4.785 1.00 0.00 C ATOM 534 O THR A 34 5.131 -2.620 4.973 1.00 0.00 O ATOM 535 CB THR A 34 7.272 -3.276 2.867 1.00 0.00 C ATOM 536 OG1 THR A 34 8.109 -2.134 2.823 1.00 0.00 O ATOM 537 CG2 THR A 34 5.939 -2.940 2.180 1.00 0.00 C ATOM 0 H THR A 34 7.534 -5.711 3.783 1.00 0.00 H new ATOM 0 HA THR A 34 7.648 -2.980 4.954 1.00 0.00 H new ATOM 0 HB THR A 34 7.698 -4.121 2.326 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.671 -2.171 2.021 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.126 -2.646 1.147 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.291 -3.816 2.196 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.454 -2.120 2.709 1.00 0.00 H new ATOM 545 N VAL A 35 5.000 -4.829 4.955 1.00 0.00 N ATOM 546 CA VAL A 35 3.575 -4.837 5.394 1.00 0.00 C ATOM 547 C VAL A 35 3.536 -4.055 6.708 1.00 0.00 C ATOM 548 O VAL A 35 3.095 -2.929 6.705 1.00 0.00 O ATOM 549 CB VAL A 35 3.069 -6.279 5.554 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.569 -6.291 5.820 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.276 -7.044 4.254 1.00 0.00 C ATOM 0 H VAL A 35 5.404 -5.754 4.804 1.00 0.00 H new ATOM 0 HA VAL A 35 2.916 -4.374 4.660 1.00 0.00 H new ATOM 0 HB VAL A 35 3.617 -6.731 6.381 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.227 -7.320 5.931 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.357 -5.738 6.735 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.048 -5.824 4.985 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.916 -8.066 4.372 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.723 -6.555 3.452 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.337 -7.060 4.006 1.00 0.00 H new ATOM 561 N GLU A 36 3.991 -4.599 7.804 1.00 0.00 N ATOM 562 CA GLU A 36 3.968 -3.833 9.096 1.00 0.00 C ATOM 563 C GLU A 36 4.636 -2.447 8.942 1.00 0.00 C ATOM 564 O GLU A 36 4.131 -1.461 9.450 1.00 0.00 O ATOM 565 CB GLU A 36 4.641 -4.649 10.210 1.00 0.00 C ATOM 566 CG GLU A 36 6.045 -5.116 9.795 1.00 0.00 C ATOM 567 CD GLU A 36 6.474 -6.329 10.626 1.00 0.00 C ATOM 568 OE1 GLU A 36 6.107 -7.440 10.278 1.00 0.00 O ATOM 569 OE2 GLU A 36 7.170 -6.128 11.607 1.00 0.00 O ATOM 0 H GLU A 36 4.379 -5.540 7.867 1.00 0.00 H new ATOM 0 HA GLU A 36 2.927 -3.663 9.372 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.710 -4.045 11.115 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.025 -5.515 10.451 1.00 0.00 H new ATOM 0 HG2 GLU A 36 6.051 -5.373 8.736 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.760 -4.304 9.930 1.00 0.00 H new ATOM 576 N LYS A 37 5.752 -2.393 8.247 1.00 0.00 N ATOM 577 CA LYS A 37 6.539 -1.137 7.992 1.00 0.00 C ATOM 578 C LYS A 37 5.713 -0.034 7.300 1.00 0.00 C ATOM 579 O LYS A 37 5.510 1.043 7.835 1.00 0.00 O ATOM 580 CB LYS A 37 7.709 -1.520 7.075 1.00 0.00 C ATOM 581 CG LYS A 37 8.814 -0.464 7.113 1.00 0.00 C ATOM 582 CD LYS A 37 9.940 -0.875 6.160 1.00 0.00 C ATOM 583 CE LYS A 37 11.263 -0.236 6.599 1.00 0.00 C ATOM 584 NZ LYS A 37 11.765 -0.870 7.855 1.00 0.00 N ATOM 0 H LYS A 37 6.172 -3.220 7.822 1.00 0.00 H new ATOM 0 HA LYS A 37 6.864 -0.733 8.951 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.114 -2.484 7.382 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.349 -1.636 6.053 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.414 0.508 6.824 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.200 -0.361 8.127 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.038 -1.961 6.148 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.697 -0.565 5.143 1.00 0.00 H new ATOM 0 HE2 LYS A 37 12.005 -0.346 5.809 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.121 0.833 6.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.795 -0.743 7.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.308 -0.424 8.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.542 -1.886 7.844 1.00 0.00 H new ATOM 598 N VAL A 38 5.265 -0.329 6.108 1.00 0.00 N ATOM 599 CA VAL A 38 4.459 0.592 5.255 1.00 0.00 C ATOM 600 C VAL A 38 2.981 0.593 5.660 1.00 0.00 C ATOM 601 O VAL A 38 2.370 1.645 5.587 1.00 0.00 O ATOM 602 CB VAL A 38 4.676 0.151 3.798 1.00 0.00 C ATOM 603 CG1 VAL A 38 3.860 0.969 2.802 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.152 0.296 3.428 1.00 0.00 C ATOM 0 H VAL A 38 5.439 -1.232 5.666 1.00 0.00 H new ATOM 0 HA VAL A 38 4.783 1.625 5.382 1.00 0.00 H new ATOM 0 HB VAL A 38 4.349 -0.887 3.739 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.055 0.611 1.791 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.799 0.862 3.026 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.142 2.019 2.876 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.301 -0.018 2.395 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.454 1.338 3.538 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.755 -0.328 4.087 1.00 0.00 H new ATOM 614 N MET A 39 2.414 -0.524 6.076 1.00 0.00 N ATOM 615 CA MET A 39 0.970 -0.558 6.483 1.00 0.00 C ATOM 616 C MET A 39 0.779 0.316 7.724 1.00 0.00 C ATOM 617 O MET A 39 -0.204 1.026 7.807 1.00 0.00 O ATOM 618 CB MET A 39 0.471 -1.969 6.817 1.00 0.00 C ATOM 619 CG MET A 39 0.656 -2.958 5.659 1.00 0.00 C ATOM 620 SD MET A 39 -0.844 -3.040 4.652 1.00 0.00 S ATOM 621 CE MET A 39 -0.131 -3.999 3.293 1.00 0.00 C ATOM 0 H MET A 39 2.898 -1.419 6.150 1.00 0.00 H new ATOM 0 HA MET A 39 0.395 -0.192 5.632 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.004 -2.339 7.693 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.585 -1.922 7.083 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.500 -2.650 5.041 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.892 -3.947 6.052 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.254 -3.452 2.358 1.00 0.00 H new ATOM 0 HE2 MET A 39 0.930 -4.163 3.481 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.639 -4.961 3.220 1.00 0.00 H new ATOM 631 N ALA A 40 1.712 0.259 8.652 1.00 0.00 N ATOM 632 CA ALA A 40 1.654 1.069 9.911 1.00 0.00 C ATOM 633 C ALA A 40 1.454 2.557 9.586 1.00 0.00 C ATOM 634 O ALA A 40 0.843 3.255 10.367 1.00 0.00 O ATOM 635 CB ALA A 40 2.965 0.928 10.690 1.00 0.00 C ATOM 0 H ALA A 40 2.537 -0.337 8.582 1.00 0.00 H new ATOM 0 HA ALA A 40 0.818 0.701 10.505 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.911 1.521 11.603 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.125 -0.119 10.946 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.793 1.282 10.076 1.00 0.00 H new ATOM 641 N VAL A 41 1.955 3.021 8.460 1.00 0.00 N ATOM 642 CA VAL A 41 1.827 4.444 8.028 1.00 0.00 C ATOM 643 C VAL A 41 0.538 4.589 7.200 1.00 0.00 C ATOM 644 O VAL A 41 -0.198 5.539 7.388 1.00 0.00 O ATOM 645 CB VAL A 41 3.124 4.776 7.260 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.889 5.198 5.811 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.893 5.876 7.995 1.00 0.00 C ATOM 0 H VAL A 41 2.469 2.439 7.799 1.00 0.00 H new ATOM 0 HA VAL A 41 1.730 5.153 8.850 1.00 0.00 H new ATOM 0 HB VAL A 41 3.705 3.854 7.225 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.846 5.415 5.336 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.391 4.391 5.273 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.262 6.089 5.789 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.808 6.107 7.449 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.274 6.771 8.061 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.146 5.535 8.999 1.00 0.00 H new ATOM 657 N VAL A 42 0.255 3.669 6.304 1.00 0.00 N ATOM 658 CA VAL A 42 -0.985 3.745 5.465 1.00 0.00 C ATOM 659 C VAL A 42 -2.217 3.721 6.380 1.00 0.00 C ATOM 660 O VAL A 42 -3.104 4.540 6.217 1.00 0.00 O ATOM 661 CB VAL A 42 -0.988 2.589 4.450 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.304 2.516 3.667 1.00 0.00 C ATOM 663 CG2 VAL A 42 0.160 2.793 3.457 1.00 0.00 C ATOM 0 H VAL A 42 0.842 2.856 6.117 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.011 4.677 4.900 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.869 1.658 5.005 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.262 1.686 2.962 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.131 2.363 4.360 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.455 3.448 3.122 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.165 1.977 2.734 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.025 3.740 2.935 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.108 2.807 3.995 1.00 0.00 H new ATOM 673 N ARG A 43 -2.268 2.807 7.324 1.00 0.00 N ATOM 674 CA ARG A 43 -3.410 2.701 8.265 1.00 0.00 C ATOM 675 C ARG A 43 -3.334 3.748 9.393 1.00 0.00 C ATOM 676 O ARG A 43 -4.344 4.022 10.016 1.00 0.00 O ATOM 677 CB ARG A 43 -3.472 1.268 8.806 1.00 0.00 C ATOM 678 CG ARG A 43 -2.319 0.979 9.781 1.00 0.00 C ATOM 679 CD ARG A 43 -2.857 0.697 11.186 1.00 0.00 C ATOM 680 NE ARG A 43 -3.095 -0.770 11.337 1.00 0.00 N ATOM 681 CZ ARG A 43 -4.206 -1.206 11.866 1.00 0.00 C ATOM 682 NH1 ARG A 43 -5.298 -1.237 11.146 1.00 0.00 N ATOM 683 NH2 ARG A 43 -4.214 -1.608 13.113 1.00 0.00 N ATOM 0 H ARG A 43 -1.537 2.113 7.477 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.334 2.919 7.730 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.425 1.111 9.312 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.432 0.563 7.975 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.743 0.123 9.428 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.639 1.830 9.811 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.145 1.041 11.936 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.784 1.246 11.350 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.386 -1.434 11.025 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.279 -0.921 10.176 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -6.169 -1.577 11.554 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.356 -1.579 13.664 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -5.078 -1.950 13.533 1.00 0.00 H new ATOM 697 N GLU A 44 -2.179 4.324 9.642 1.00 0.00 N ATOM 698 CA GLU A 44 -2.008 5.361 10.706 1.00 0.00 C ATOM 699 C GLU A 44 -2.751 6.608 10.220 1.00 0.00 C ATOM 700 O GLU A 44 -3.491 7.228 10.961 1.00 0.00 O ATOM 701 CB GLU A 44 -0.503 5.617 10.919 1.00 0.00 C ATOM 702 CG GLU A 44 -0.144 7.080 11.220 1.00 0.00 C ATOM 703 CD GLU A 44 -0.510 7.480 12.657 1.00 0.00 C ATOM 704 OE1 GLU A 44 0.120 6.975 13.575 1.00 0.00 O ATOM 705 OE2 GLU A 44 -1.411 8.288 12.817 1.00 0.00 O ATOM 0 H GLU A 44 -1.322 4.108 9.133 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.415 5.051 11.668 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.154 4.993 11.742 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.037 5.299 10.027 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.924 7.231 11.063 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.664 7.732 10.519 1.00 0.00 H new ATOM 712 N HIS A 45 -2.543 6.950 8.971 1.00 0.00 N ATOM 713 CA HIS A 45 -3.186 8.133 8.341 1.00 0.00 C ATOM 714 C HIS A 45 -4.525 7.765 7.680 1.00 0.00 C ATOM 715 O HIS A 45 -5.262 8.652 7.289 1.00 0.00 O ATOM 716 CB HIS A 45 -2.178 8.645 7.315 1.00 0.00 C ATOM 717 CG HIS A 45 -0.888 8.975 8.022 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.766 10.008 8.940 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.349 8.383 7.966 1.00 0.00 C ATOM 720 CE1 HIS A 45 0.502 9.997 9.388 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.225 9.029 8.828 1.00 0.00 N ATOM 0 H HIS A 45 -1.928 6.432 8.343 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.428 8.896 9.081 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -2.005 7.891 6.547 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.569 9.529 6.811 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.502 10.656 9.223 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.604 7.538 7.343 1.00 0.00 H new ATOM 0 HE1 HIS A 45 0.889 10.693 10.118 1.00 0.00 H new ATOM 729 N ASN A 46 -4.830 6.487 7.557 1.00 0.00 N ATOM 730 CA ASN A 46 -6.095 5.975 6.933 1.00 0.00 C ATOM 731 C ASN A 46 -6.090 6.267 5.423 1.00 0.00 C ATOM 732 O ASN A 46 -7.125 6.462 4.803 1.00 0.00 O ATOM 733 CB ASN A 46 -7.287 6.649 7.614 1.00 0.00 C ATOM 734 CG ASN A 46 -8.560 5.801 7.505 1.00 0.00 C ATOM 735 OD1 ASN A 46 -9.350 5.974 6.597 1.00 0.00 O ATOM 736 ND2 ASN A 46 -8.813 4.880 8.396 1.00 0.00 N ATOM 0 H ASN A 46 -4.215 5.742 7.884 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.169 4.896 7.067 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.055 6.822 8.665 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.461 7.625 7.161 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.662 4.320 8.323 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.161 4.721 9.164 1.00 0.00 H new ATOM 743 N TYR A 47 -4.918 6.296 4.836 1.00 0.00 N ATOM 744 CA TYR A 47 -4.765 6.566 3.377 1.00 0.00 C ATOM 745 C TYR A 47 -5.173 5.335 2.560 1.00 0.00 C ATOM 746 O TYR A 47 -4.576 4.278 2.662 1.00 0.00 O ATOM 747 CB TYR A 47 -3.315 6.954 3.081 1.00 0.00 C ATOM 748 CG TYR A 47 -3.228 7.648 1.744 1.00 0.00 C ATOM 749 CD1 TYR A 47 -3.741 8.942 1.595 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.634 6.996 0.659 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.660 9.585 0.353 1.00 0.00 C ATOM 752 CE2 TYR A 47 -2.553 7.639 -0.582 1.00 0.00 C ATOM 753 CZ TYR A 47 -3.067 8.936 -0.738 1.00 0.00 C ATOM 754 OH TYR A 47 -2.995 9.589 -1.957 1.00 0.00 O ATOM 0 H TYR A 47 -4.037 6.139 5.325 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.419 7.391 3.093 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.938 7.610 3.866 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.685 6.064 3.080 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.198 9.443 2.435 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.238 5.998 0.778 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.056 10.583 0.236 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -2.094 7.136 -1.421 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.556 9.009 -2.613 1.00 0.00 H new ATOM 764 N HIS A 48 -6.195 5.505 1.757 1.00 0.00 N ATOM 765 CA HIS A 48 -6.730 4.417 0.883 1.00 0.00 C ATOM 766 C HIS A 48 -6.621 4.833 -0.596 1.00 0.00 C ATOM 767 O HIS A 48 -6.723 6.011 -0.901 1.00 0.00 O ATOM 768 CB HIS A 48 -8.200 4.156 1.237 1.00 0.00 C ATOM 769 CG HIS A 48 -8.313 3.346 2.504 1.00 0.00 C ATOM 770 ND1 HIS A 48 -9.215 2.302 2.628 1.00 0.00 N ATOM 771 CD2 HIS A 48 -7.655 3.411 3.709 1.00 0.00 C ATOM 772 CE1 HIS A 48 -9.076 1.787 3.863 1.00 0.00 C ATOM 773 NE2 HIS A 48 -8.138 2.425 4.565 1.00 0.00 N ATOM 0 H HIS A 48 -6.698 6.388 1.670 1.00 0.00 H new ATOM 0 HA HIS A 48 -6.149 3.508 1.042 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.723 5.105 1.359 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.687 3.627 0.418 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -6.879 4.121 3.955 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -9.654 0.957 4.241 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -7.840 2.232 5.521 1.00 0.00 H new ATOM 781 N PRO A 49 -6.421 3.864 -1.469 1.00 0.00 N ATOM 782 CA PRO A 49 -6.294 4.106 -2.933 1.00 0.00 C ATOM 783 C PRO A 49 -7.670 4.448 -3.531 1.00 0.00 C ATOM 784 O PRO A 49 -8.421 3.579 -3.944 1.00 0.00 O ATOM 785 CB PRO A 49 -5.704 2.793 -3.463 1.00 0.00 C ATOM 786 CG PRO A 49 -6.097 1.709 -2.452 1.00 0.00 C ATOM 787 CD PRO A 49 -6.299 2.422 -1.111 1.00 0.00 C ATOM 0 HA PRO A 49 -5.661 4.953 -3.198 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -6.096 2.562 -4.454 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -4.620 2.863 -3.557 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -7.010 1.200 -2.763 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -5.319 0.949 -2.375 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -7.193 2.063 -0.601 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -5.458 2.250 -0.439 1.00 0.00 H new ATOM 795 N ASN A 50 -7.987 5.724 -3.563 1.00 0.00 N ATOM 796 CA ASN A 50 -9.298 6.199 -4.114 1.00 0.00 C ATOM 797 C ASN A 50 -9.257 6.272 -5.648 1.00 0.00 C ATOM 798 O ASN A 50 -8.216 6.498 -6.243 1.00 0.00 O ATOM 799 CB ASN A 50 -9.677 7.567 -3.527 1.00 0.00 C ATOM 800 CG ASN A 50 -8.662 8.650 -3.916 1.00 0.00 C ATOM 801 OD1 ASN A 50 -7.694 8.864 -3.214 1.00 0.00 O ATOM 802 ND2 ASN A 50 -8.828 9.351 -5.003 1.00 0.00 N ATOM 0 H ASN A 50 -7.379 6.469 -3.223 1.00 0.00 H new ATOM 0 HA ASN A 50 -10.060 5.476 -3.824 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -10.668 7.853 -3.880 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -9.734 7.494 -2.441 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -8.149 10.069 -5.255 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -9.637 9.181 -5.601 1.00 0.00 H new ATOM 809 N ALA A 51 -10.399 6.079 -6.267 1.00 0.00 N ATOM 810 CA ALA A 51 -10.532 6.116 -7.749 1.00 0.00 C ATOM 811 C ALA A 51 -10.539 7.559 -8.281 1.00 0.00 C ATOM 812 O ALA A 51 -10.438 8.521 -7.535 1.00 0.00 O ATOM 813 CB ALA A 51 -11.824 5.389 -8.139 1.00 0.00 C ATOM 0 H ALA A 51 -11.275 5.890 -5.780 1.00 0.00 H new ATOM 0 HA ALA A 51 -9.672 5.618 -8.197 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -11.938 5.406 -9.223 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -11.778 4.356 -7.795 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -12.676 5.888 -7.677 1.00 0.00 H new ATOM 819 N VAL A 52 -10.660 7.678 -9.584 1.00 0.00 N ATOM 820 CA VAL A 52 -10.694 8.985 -10.319 1.00 0.00 C ATOM 821 C VAL A 52 -9.382 9.762 -10.100 1.00 0.00 C ATOM 822 O VAL A 52 -9.299 10.693 -9.311 1.00 0.00 O ATOM 823 CB VAL A 52 -11.918 9.796 -9.872 1.00 0.00 C ATOM 824 CG1 VAL A 52 -12.114 11.023 -10.768 1.00 0.00 C ATOM 825 CG2 VAL A 52 -13.191 8.943 -9.921 1.00 0.00 C ATOM 0 H VAL A 52 -10.741 6.871 -10.202 1.00 0.00 H new ATOM 0 HA VAL A 52 -10.783 8.798 -11.389 1.00 0.00 H new ATOM 0 HB VAL A 52 -11.736 10.117 -8.846 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -12.987 11.583 -10.433 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.231 11.660 -10.711 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -12.263 10.701 -11.799 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -14.043 9.542 -9.599 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -13.357 8.595 -10.940 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -13.080 8.085 -9.258 1.00 0.00 H new ATOM 835 N ALA A 53 -8.360 9.358 -10.815 1.00 0.00 N ATOM 836 CA ALA A 53 -7.011 10.001 -10.727 1.00 0.00 C ATOM 837 C ALA A 53 -6.481 10.299 -12.137 1.00 0.00 C ATOM 838 O ALA A 53 -6.267 9.391 -12.923 1.00 0.00 O ATOM 839 CB ALA A 53 -6.045 9.072 -9.984 1.00 0.00 C ATOM 0 H ALA A 53 -8.408 8.584 -11.477 1.00 0.00 H new ATOM 0 HA ALA A 53 -7.094 10.939 -10.178 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -5.064 9.542 -9.921 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -6.422 8.884 -8.979 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -5.961 8.128 -10.523 1.00 0.00 H new ATOM 845 N ALA A 54 -6.279 11.563 -12.444 1.00 0.00 N ATOM 846 CA ALA A 54 -5.768 11.998 -13.780 1.00 0.00 C ATOM 847 C ALA A 54 -4.337 11.495 -14.022 1.00 0.00 C ATOM 848 O ALA A 54 -4.038 11.032 -15.108 1.00 0.00 O ATOM 849 CB ALA A 54 -5.803 13.526 -13.882 1.00 0.00 C ATOM 0 H ALA A 54 -6.455 12.333 -11.798 1.00 0.00 H new ATOM 0 HA ALA A 54 -6.415 11.566 -14.544 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -5.429 13.834 -14.858 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -6.828 13.875 -13.759 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.177 13.957 -13.101 1.00 0.00 H new ATOM 855 N GLY A 55 -3.475 11.586 -13.032 1.00 0.00 N ATOM 856 CA GLY A 55 -2.057 11.124 -13.161 1.00 0.00 C ATOM 857 C GLY A 55 -1.092 12.313 -13.098 1.00 0.00 C ATOM 858 O GLY A 55 -0.160 12.294 -12.314 1.00 0.00 O ATOM 0 H GLY A 55 -3.705 11.972 -12.117 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -1.825 10.418 -12.363 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -1.927 10.593 -14.104 1.00 0.00 H new ATOM 862 N LEU A 56 -1.316 13.320 -13.914 1.00 0.00 N ATOM 863 CA LEU A 56 -0.439 14.531 -13.945 1.00 0.00 C ATOM 864 C LEU A 56 -1.002 15.664 -13.078 1.00 0.00 C ATOM 865 O LEU A 56 -0.249 16.348 -12.407 1.00 0.00 O ATOM 866 CB LEU A 56 -0.278 14.989 -15.400 1.00 0.00 C ATOM 867 CG LEU A 56 1.152 14.725 -15.882 1.00 0.00 C ATOM 868 CD1 LEU A 56 1.187 14.676 -17.411 1.00 0.00 C ATOM 869 CD2 LEU A 56 2.089 15.834 -15.394 1.00 0.00 C ATOM 0 H LEU A 56 -2.092 13.350 -14.576 1.00 0.00 H new ATOM 0 HA LEU A 56 0.534 14.270 -13.529 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -0.988 14.460 -16.036 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.507 16.052 -15.482 1.00 0.00 H new ATOM 0 HG LEU A 56 1.483 13.769 -15.477 1.00 0.00 H new ATOM 0 HD11 LEU A 56 2.207 14.488 -17.746 1.00 0.00 H new ATOM 0 HD12 LEU A 56 0.536 13.876 -17.764 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.843 15.629 -17.814 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.102 15.634 -15.743 1.00 0.00 H new ATOM 0 HD22 LEU A 56 1.752 16.794 -15.786 1.00 0.00 H new ATOM 0 HD23 LEU A 56 2.080 15.864 -14.304 1.00 0.00 H new ATOM 881 N ARG A 57 -2.298 15.851 -13.101 1.00 0.00 N ATOM 882 CA ARG A 57 -2.981 16.916 -12.308 1.00 0.00 C ATOM 883 C ARG A 57 -4.240 16.330 -11.654 1.00 0.00 C ATOM 884 O ARG A 57 -5.256 16.142 -12.304 1.00 0.00 O ATOM 885 CB ARG A 57 -3.361 18.083 -13.225 1.00 0.00 C ATOM 886 CG ARG A 57 -2.111 18.850 -13.662 1.00 0.00 C ATOM 887 CD ARG A 57 -2.420 20.349 -13.692 1.00 0.00 C ATOM 888 NE ARG A 57 -1.156 21.129 -13.832 1.00 0.00 N ATOM 889 CZ ARG A 57 -1.121 22.383 -13.472 1.00 0.00 C ATOM 890 NH1 ARG A 57 -0.855 22.695 -12.229 1.00 0.00 N ATOM 891 NH2 ARG A 57 -1.354 23.316 -14.360 1.00 0.00 N ATOM 0 H ARG A 57 -2.935 15.284 -13.661 1.00 0.00 H new ATOM 0 HA ARG A 57 -2.308 17.283 -11.533 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -3.889 17.708 -14.101 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -4.044 18.755 -12.705 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -1.289 18.650 -12.974 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -1.790 18.514 -14.648 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -3.089 20.574 -14.522 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -2.937 20.640 -12.778 1.00 0.00 H new ATOM 0 HE ARG A 57 -0.320 20.683 -14.209 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -0.676 21.959 -11.546 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -0.827 23.674 -11.944 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -1.561 23.061 -15.326 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -1.328 24.298 -14.086 1.00 0.00 H new ATOM 905 N LEU A 58 -4.148 16.045 -10.374 1.00 0.00 N ATOM 906 CA LEU A 58 -5.272 15.464 -9.572 1.00 0.00 C ATOM 907 C LEU A 58 -6.565 16.275 -9.759 1.00 0.00 C ATOM 908 O LEU A 58 -6.602 17.447 -9.424 1.00 0.00 O ATOM 909 CB LEU A 58 -4.900 15.426 -8.080 1.00 0.00 C ATOM 910 CG LEU A 58 -4.110 14.153 -7.752 1.00 0.00 C ATOM 911 CD1 LEU A 58 -3.014 14.468 -6.729 1.00 0.00 C ATOM 912 CD2 LEU A 58 -5.048 13.096 -7.161 1.00 0.00 C ATOM 0 H LEU A 58 -3.299 16.200 -9.831 1.00 0.00 H new ATOM 0 HA LEU A 58 -5.445 14.449 -9.929 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -4.307 16.304 -7.825 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -5.805 15.465 -7.473 1.00 0.00 H new ATOM 0 HG LEU A 58 -3.660 13.775 -8.670 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -2.457 13.559 -6.501 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -2.336 15.215 -7.141 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -3.468 14.854 -5.816 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -4.481 12.194 -6.930 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -5.503 13.482 -6.249 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.829 12.858 -7.883 1.00 0.00 H new ATOM 924 N GLN A 59 -7.593 15.641 -10.291 1.00 0.00 N ATOM 925 CA GLN A 59 -8.935 16.257 -10.557 1.00 0.00 C ATOM 926 C GLN A 59 -8.916 17.165 -11.802 1.00 0.00 C ATOM 927 O GLN A 59 -9.773 16.968 -12.650 1.00 0.00 O ATOM 928 CB GLN A 59 -9.442 17.021 -9.325 1.00 0.00 C ATOM 929 CG GLN A 59 -10.947 17.282 -9.455 1.00 0.00 C ATOM 930 CD GLN A 59 -11.747 16.328 -8.560 1.00 0.00 C ATOM 931 OE1 GLN A 59 -11.790 16.494 -7.356 1.00 0.00 O ATOM 932 NE2 GLN A 59 -12.392 15.325 -9.092 1.00 0.00 N ATOM 0 H GLN A 59 -7.545 14.660 -10.566 1.00 0.00 H new ATOM 0 HA GLN A 59 -9.629 15.443 -10.764 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -9.241 16.446 -8.421 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -8.907 17.966 -9.227 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -11.166 18.314 -9.181 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -11.254 17.156 -10.493 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -12.362 15.177 -10.101 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -12.926 14.690 -8.499 1.00 0.00 H new TER 941 GLN A 59