USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 352 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 Single : A 5 SER OG : rot -28:sc= 0.0411 USER MOD Single : A 6 GLN : amide:sc= -0.242 X(o=-0.24,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -72:sc= 0.636 USER MOD Single : A 17 GLN : amide:sc= -0.237 X(o=-0.24,f=-0.12) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 153:sc= -0.0165 (180deg=-0.0258) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 137:sc= -0.411 (180deg=-1.54!) USER MOD Single : A 30 ASN : amide:sc= -0.605 K(o=-0.61,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0197) USER MOD Single : A 34 SER OG : rot 173:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0.082 K(o=0.082,f=-1.7!) USER MOD Single : A 39 ASN : amide:sc= -0.0721 X(o=-0.072,f=-0.072) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.0838 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 5 -15.630 -10.837 3.373 1.00 0.00 N ATOM 2 CA SER A 5 -14.832 -9.584 3.324 1.00 0.00 C ATOM 3 C SER A 5 -14.979 -8.889 1.975 1.00 0.00 C ATOM 4 O SER A 5 -15.341 -9.515 0.979 1.00 0.00 O ATOM 5 CB SER A 5 -13.365 -9.930 3.582 1.00 0.00 C ATOM 6 OG SER A 5 -12.850 -10.764 2.559 1.00 0.00 O ATOM 0 HA SER A 5 -15.197 -8.898 4.088 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.777 -9.014 3.639 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.270 -10.431 4.546 1.00 0.00 H new ATOM 0 HG SER A 5 -13.577 -11.297 2.174 1.00 0.00 H new ATOM 14 N GLN A 6 -14.697 -7.590 1.950 1.00 0.00 N ATOM 15 CA GLN A 6 -14.797 -6.808 0.724 1.00 0.00 C ATOM 16 C GLN A 6 -13.567 -5.924 0.541 1.00 0.00 C ATOM 17 O GLN A 6 -13.650 -4.838 -0.032 1.00 0.00 O ATOM 18 CB GLN A 6 -16.065 -5.949 0.744 1.00 0.00 C ATOM 19 CG GLN A 6 -17.049 -6.291 -0.363 1.00 0.00 C ATOM 20 CD GLN A 6 -18.213 -5.323 -0.426 1.00 0.00 C ATOM 21 OE1 GLN A 6 -18.584 -4.851 -1.501 1.00 0.00 O ATOM 22 NE2 GLN A 6 -18.796 -5.022 0.728 1.00 0.00 N ATOM 0 H GLN A 6 -14.397 -7.057 2.766 1.00 0.00 H new ATOM 0 HA GLN A 6 -14.851 -7.499 -0.117 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -16.560 -6.068 1.708 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -15.784 -4.899 0.658 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -16.528 -6.290 -1.320 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -17.429 -7.301 -0.208 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -18.455 -5.437 1.595 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -19.585 -4.376 0.748 1.00 0.00 H new ATOM 31 N GLY A 7 -12.426 -6.398 1.031 1.00 0.00 N ATOM 32 CA GLY A 7 -11.196 -5.638 0.912 1.00 0.00 C ATOM 33 C GLY A 7 -9.973 -6.527 0.795 1.00 0.00 C ATOM 34 O GLY A 7 -9.273 -6.765 1.779 1.00 0.00 O ATOM 0 H GLY A 7 -12.332 -7.295 1.508 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.256 -4.991 0.037 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.088 -4.989 1.781 1.00 0.00 H new ATOM 38 N GLU A 8 -9.715 -7.019 -0.413 1.00 0.00 N ATOM 39 CA GLU A 8 -8.570 -7.886 -0.657 1.00 0.00 C ATOM 40 C GLU A 8 -7.533 -7.180 -1.524 1.00 0.00 C ATOM 41 O GLU A 8 -6.903 -7.795 -2.384 1.00 0.00 O ATOM 42 CB GLU A 8 -9.022 -9.185 -1.329 1.00 0.00 C ATOM 43 CG GLU A 8 -9.547 -8.992 -2.743 1.00 0.00 C ATOM 44 CD GLU A 8 -11.042 -9.224 -2.848 1.00 0.00 C ATOM 45 OE1 GLU A 8 -11.741 -9.064 -1.826 1.00 0.00 O ATOM 46 OE2 GLU A 8 -11.513 -9.567 -3.952 1.00 0.00 O ATOM 0 H GLU A 8 -10.285 -6.831 -1.238 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.112 -8.125 0.303 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.184 -9.881 -1.354 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.801 -9.646 -0.722 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.316 -7.981 -3.077 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.029 -9.676 -3.415 1.00 0.00 H new ATOM 53 N CYS A 9 -7.365 -5.885 -1.290 1.00 0.00 N ATOM 54 CA CYS A 9 -6.407 -5.087 -2.045 1.00 0.00 C ATOM 55 C CYS A 9 -5.113 -4.897 -1.254 1.00 0.00 C ATOM 56 O CYS A 9 -4.985 -3.947 -0.480 1.00 0.00 O ATOM 57 CB CYS A 9 -7.014 -3.726 -2.393 1.00 0.00 C ATOM 58 SG CYS A 9 -8.387 -3.809 -3.591 1.00 0.00 S ATOM 0 H CYS A 9 -7.881 -5.363 -0.581 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.171 -5.619 -2.967 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -7.372 -3.255 -1.478 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.232 -3.084 -2.797 1.00 0.00 H new ATOM 63 N PRO A 10 -4.133 -5.802 -1.434 1.00 0.00 N ATOM 64 CA PRO A 10 -2.847 -5.728 -0.729 1.00 0.00 C ATOM 65 C PRO A 10 -2.093 -4.436 -1.025 1.00 0.00 C ATOM 66 O PRO A 10 -2.657 -3.483 -1.561 1.00 0.00 O ATOM 67 CB PRO A 10 -2.066 -6.939 -1.258 1.00 0.00 C ATOM 68 CG PRO A 10 -2.754 -7.326 -2.523 1.00 0.00 C ATOM 69 CD PRO A 10 -4.198 -6.967 -2.332 1.00 0.00 C ATOM 0 HA PRO A 10 -2.982 -5.736 0.353 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -1.022 -6.685 -1.440 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -2.075 -7.758 -0.539 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -2.330 -6.797 -3.376 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.639 -8.392 -2.720 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -4.681 -6.721 -3.278 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -4.763 -7.787 -1.889 1.00 0.00 H new ATOM 77 N GLU A 11 -0.812 -4.413 -0.667 1.00 0.00 N ATOM 78 CA GLU A 11 0.025 -3.242 -0.886 1.00 0.00 C ATOM 79 C GLU A 11 0.207 -2.969 -2.375 1.00 0.00 C ATOM 80 O GLU A 11 -0.350 -3.669 -3.221 1.00 0.00 O ATOM 81 CB GLU A 11 1.388 -3.436 -0.219 1.00 0.00 C ATOM 82 CG GLU A 11 1.873 -2.213 0.542 1.00 0.00 C ATOM 83 CD GLU A 11 3.073 -1.556 -0.111 1.00 0.00 C ATOM 84 OE1 GLU A 11 2.916 -0.996 -1.216 1.00 0.00 O ATOM 85 OE2 GLU A 11 4.172 -1.601 0.483 1.00 0.00 O ATOM 0 H GLU A 11 -0.332 -5.196 -0.223 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.473 -2.381 -0.440 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.330 -4.281 0.467 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.123 -3.694 -0.982 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.061 -1.489 0.613 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.132 -2.503 1.560 1.00 0.00 H new ATOM 92 N GLY A 12 0.991 -1.943 -2.683 1.00 0.00 N ATOM 93 CA GLY A 12 1.242 -1.583 -4.067 1.00 0.00 C ATOM 94 C GLY A 12 -0.033 -1.307 -4.843 1.00 0.00 C ATOM 95 O GLY A 12 -0.040 -1.355 -6.073 1.00 0.00 O ATOM 0 H GLY A 12 1.459 -1.351 -1.997 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.879 -0.699 -4.098 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.791 -2.389 -4.554 1.00 0.00 H new ATOM 99 N ARG A 13 -1.116 -1.027 -4.125 1.00 0.00 N ATOM 100 CA ARG A 13 -2.400 -0.755 -4.753 1.00 0.00 C ATOM 101 C ARG A 13 -3.374 -0.137 -3.752 1.00 0.00 C ATOM 102 O ARG A 13 -3.110 -0.114 -2.553 1.00 0.00 O ATOM 103 CB ARG A 13 -2.966 -2.057 -5.315 1.00 0.00 C ATOM 104 CG ARG A 13 -4.423 -2.284 -4.973 1.00 0.00 C ATOM 105 CD ARG A 13 -4.789 -3.751 -5.086 1.00 0.00 C ATOM 106 NE ARG A 13 -5.034 -4.149 -6.471 1.00 0.00 N ATOM 107 CZ ARG A 13 -4.911 -5.396 -6.921 1.00 0.00 C ATOM 108 NH1 ARG A 13 -4.548 -6.374 -6.101 1.00 0.00 N ATOM 109 NH2 ARG A 13 -5.151 -5.666 -8.197 1.00 0.00 N ATOM 0 H ARG A 13 -1.128 -0.983 -3.106 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.258 -0.040 -5.563 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.852 -2.054 -6.399 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.378 -2.893 -4.935 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.621 -1.934 -3.960 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.052 -1.697 -5.642 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.985 -4.358 -4.671 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.679 -3.950 -4.489 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.317 -3.427 -7.134 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.361 -6.173 -5.119 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.456 -7.327 -6.453 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.430 -4.919 -8.833 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.057 -6.621 -8.543 1.00 0.00 H new ATOM 123 N ALA A 14 -4.515 0.341 -4.247 1.00 0.00 N ATOM 124 CA ALA A 14 -5.522 0.926 -3.379 1.00 0.00 C ATOM 125 C ALA A 14 -6.932 0.765 -3.945 1.00 0.00 C ATOM 126 O ALA A 14 -7.115 0.576 -5.147 1.00 0.00 O ATOM 127 CB ALA A 14 -5.213 2.391 -3.125 1.00 0.00 C ATOM 0 H ALA A 14 -4.759 0.333 -5.237 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.491 0.386 -2.432 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.976 2.816 -2.473 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.237 2.480 -2.647 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.204 2.930 -4.072 1.00 0.00 H new ATOM 133 N TYR A 15 -7.929 0.857 -3.062 1.00 0.00 N ATOM 134 CA TYR A 15 -9.333 0.737 -3.458 1.00 0.00 C ATOM 135 C TYR A 15 -10.075 2.040 -3.175 1.00 0.00 C ATOM 136 O TYR A 15 -10.109 2.506 -2.036 1.00 0.00 O ATOM 137 CB TYR A 15 -10.005 -0.421 -2.712 1.00 0.00 C ATOM 138 CG TYR A 15 -11.504 -0.493 -2.917 1.00 0.00 C ATOM 139 CD1 TYR A 15 -12.362 0.361 -2.234 1.00 0.00 C ATOM 140 CD2 TYR A 15 -12.061 -1.418 -3.793 1.00 0.00 C ATOM 141 CE1 TYR A 15 -13.729 0.297 -2.419 1.00 0.00 C ATOM 142 CE2 TYR A 15 -13.429 -1.487 -3.983 1.00 0.00 C ATOM 143 CZ TYR A 15 -14.258 -0.628 -3.293 1.00 0.00 C ATOM 144 OH TYR A 15 -15.619 -0.694 -3.479 1.00 0.00 O ATOM 0 H TYR A 15 -7.788 1.015 -2.064 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.372 0.532 -4.528 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -9.558 -1.360 -3.039 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -9.798 -0.323 -1.646 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -11.953 1.087 -1.547 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -11.415 -2.094 -4.334 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -14.381 0.969 -1.881 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -13.846 -2.210 -4.668 1.00 0.00 H new ATOM 0 HH TYR A 15 -15.827 -1.398 -4.128 1.00 0.00 H new ATOM 154 N SER A 16 -10.660 2.631 -4.212 1.00 0.00 N ATOM 155 CA SER A 16 -11.384 3.888 -4.056 1.00 0.00 C ATOM 156 C SER A 16 -12.880 3.650 -3.921 1.00 0.00 C ATOM 157 O SER A 16 -13.552 3.272 -4.881 1.00 0.00 O ATOM 158 CB SER A 16 -11.100 4.821 -5.237 1.00 0.00 C ATOM 159 OG SER A 16 -10.480 4.122 -6.304 1.00 0.00 O ATOM 0 H SER A 16 -10.648 2.263 -5.163 1.00 0.00 H new ATOM 0 HA SER A 16 -11.033 4.363 -3.140 1.00 0.00 H new ATOM 0 HB2 SER A 16 -12.032 5.267 -5.584 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.457 5.639 -4.912 1.00 0.00 H new ATOM 0 HG SER A 16 -9.556 3.905 -6.060 1.00 0.00 H new ATOM 165 N GLN A 17 -13.392 3.883 -2.720 1.00 0.00 N ATOM 166 CA GLN A 17 -14.807 3.708 -2.445 1.00 0.00 C ATOM 167 C GLN A 17 -15.641 4.693 -3.255 1.00 0.00 C ATOM 168 O GLN A 17 -16.807 4.437 -3.554 1.00 0.00 O ATOM 169 CB GLN A 17 -15.075 3.886 -0.952 1.00 0.00 C ATOM 170 CG GLN A 17 -14.607 5.224 -0.405 1.00 0.00 C ATOM 171 CD GLN A 17 -15.714 6.259 -0.367 1.00 0.00 C ATOM 172 OE1 GLN A 17 -15.599 7.329 -0.965 1.00 0.00 O ATOM 173 NE2 GLN A 17 -16.795 5.945 0.338 1.00 0.00 N ATOM 0 H GLN A 17 -12.843 4.195 -1.919 1.00 0.00 H new ATOM 0 HA GLN A 17 -15.095 2.698 -2.738 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -16.144 3.782 -0.768 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -14.578 3.085 -0.404 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -14.212 5.083 0.601 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -13.787 5.597 -1.019 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -16.848 5.046 0.818 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -17.573 6.602 0.399 1.00 0.00 H new ATOM 182 N ASP A 18 -15.032 5.817 -3.613 1.00 0.00 N ATOM 183 CA ASP A 18 -15.713 6.838 -4.397 1.00 0.00 C ATOM 184 C ASP A 18 -16.092 6.290 -5.767 1.00 0.00 C ATOM 185 O ASP A 18 -17.264 6.286 -6.145 1.00 0.00 O ATOM 186 CB ASP A 18 -14.823 8.072 -4.554 1.00 0.00 C ATOM 187 CG ASP A 18 -15.619 9.322 -4.877 1.00 0.00 C ATOM 188 OD1 ASP A 18 -16.714 9.193 -5.464 1.00 0.00 O ATOM 189 OD2 ASP A 18 -15.147 10.429 -4.543 1.00 0.00 O ATOM 0 H ASP A 18 -14.067 6.044 -3.372 1.00 0.00 H new ATOM 0 HA ASP A 18 -16.623 7.127 -3.870 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -14.261 8.230 -3.634 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -14.095 7.893 -5.346 1.00 0.00 H new ATOM 194 N LEU A 19 -15.090 5.821 -6.506 1.00 0.00 N ATOM 195 CA LEU A 19 -15.312 5.262 -7.830 1.00 0.00 C ATOM 196 C LEU A 19 -15.938 3.876 -7.736 1.00 0.00 C ATOM 197 O LEU A 19 -16.639 3.433 -8.647 1.00 0.00 O ATOM 198 CB LEU A 19 -13.994 5.190 -8.606 1.00 0.00 C ATOM 199 CG LEU A 19 -14.104 5.500 -10.099 1.00 0.00 C ATOM 200 CD1 LEU A 19 -15.160 4.621 -10.752 1.00 0.00 C ATOM 201 CD2 LEU A 19 -14.426 6.972 -10.316 1.00 0.00 C ATOM 0 H LEU A 19 -14.115 5.819 -6.206 1.00 0.00 H new ATOM 0 HA LEU A 19 -16.002 5.917 -8.363 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -13.287 5.888 -8.157 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -13.575 4.191 -8.488 1.00 0.00 H new ATOM 0 HG LEU A 19 -13.143 5.285 -10.566 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -15.223 4.857 -11.814 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -14.888 3.573 -10.628 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -16.126 4.803 -10.282 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -14.501 7.174 -11.384 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -15.374 7.212 -9.834 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -13.634 7.585 -9.885 1.00 0.00 H new ATOM 213 N GLY A 20 -15.682 3.198 -6.624 1.00 0.00 N ATOM 214 CA GLY A 20 -16.226 1.869 -6.418 1.00 0.00 C ATOM 215 C GLY A 20 -15.438 0.796 -7.143 1.00 0.00 C ATOM 216 O GLY A 20 -16.009 -0.015 -7.872 1.00 0.00 O ATOM 0 H GLY A 20 -15.105 3.546 -5.858 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -16.238 1.647 -5.351 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -17.261 1.847 -6.760 1.00 0.00 H new ATOM 220 N LYS A 21 -14.123 0.785 -6.943 1.00 0.00 N ATOM 221 CA LYS A 21 -13.264 -0.203 -7.585 1.00 0.00 C ATOM 222 C LYS A 21 -11.830 -0.075 -7.090 1.00 0.00 C ATOM 223 O LYS A 21 -11.435 0.968 -6.569 1.00 0.00 O ATOM 224 CB LYS A 21 -13.310 -0.040 -9.105 1.00 0.00 C ATOM 225 CG LYS A 21 -12.862 1.331 -9.584 1.00 0.00 C ATOM 226 CD LYS A 21 -12.301 1.272 -10.995 1.00 0.00 C ATOM 227 CE LYS A 21 -11.082 2.167 -11.150 1.00 0.00 C ATOM 228 NZ LYS A 21 -10.011 1.512 -11.952 1.00 0.00 N ATOM 0 H LYS A 21 -13.631 1.447 -6.343 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.633 -1.195 -7.324 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.677 -0.800 -9.563 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -14.328 -0.222 -9.451 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.705 2.021 -9.555 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.105 1.725 -8.906 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.032 0.244 -11.237 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.069 1.576 -11.706 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.376 3.101 -11.630 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.692 2.424 -10.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -9.197 2.154 -12.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -9.713 0.634 -11.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -10.374 1.290 -12.901 1.00 0.00 H new ATOM 242 N CYS A 22 -11.054 -1.141 -7.252 1.00 0.00 N ATOM 243 CA CYS A 22 -9.665 -1.133 -6.815 1.00 0.00 C ATOM 244 C CYS A 22 -8.721 -0.857 -7.974 1.00 0.00 C ATOM 245 O CYS A 22 -8.916 -1.344 -9.087 1.00 0.00 O ATOM 246 CB CYS A 22 -9.294 -2.463 -6.160 1.00 0.00 C ATOM 247 SG CYS A 22 -7.966 -2.332 -4.919 1.00 0.00 S ATOM 0 H CYS A 22 -11.361 -2.015 -7.679 1.00 0.00 H new ATOM 0 HA CYS A 22 -9.561 -0.332 -6.083 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -10.181 -2.883 -5.685 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -8.985 -3.165 -6.935 1.00 0.00 H new ATOM 252 N MET A 23 -7.690 -0.077 -7.689 1.00 0.00 N ATOM 253 CA MET A 23 -6.689 0.275 -8.675 1.00 0.00 C ATOM 254 C MET A 23 -5.313 0.264 -8.013 1.00 0.00 C ATOM 255 O MET A 23 -5.212 0.191 -6.789 1.00 0.00 O ATOM 256 CB MET A 23 -7.014 1.649 -9.281 1.00 0.00 C ATOM 257 CG MET A 23 -5.826 2.585 -9.384 1.00 0.00 C ATOM 258 SD MET A 23 -6.297 4.257 -9.871 1.00 0.00 S ATOM 259 CE MET A 23 -6.282 4.107 -11.656 1.00 0.00 C ATOM 0 H MET A 23 -7.527 0.328 -6.767 1.00 0.00 H new ATOM 0 HA MET A 23 -6.687 -0.452 -9.487 1.00 0.00 H new ATOM 0 HB2 MET A 23 -7.434 1.503 -10.276 1.00 0.00 H new ATOM 0 HB3 MET A 23 -7.785 2.126 -8.676 1.00 0.00 H new ATOM 0 HG2 MET A 23 -5.313 2.622 -8.423 1.00 0.00 H new ATOM 0 HG3 MET A 23 -5.116 2.186 -10.109 1.00 0.00 H new ATOM 0 HE1 MET A 23 -6.973 4.831 -12.088 1.00 0.00 H new ATOM 0 HE2 MET A 23 -5.276 4.299 -12.029 1.00 0.00 H new ATOM 0 HE3 MET A 23 -6.588 3.100 -11.939 1.00 0.00 H new ATOM 269 N GLU A 24 -4.261 0.330 -8.814 1.00 0.00 N ATOM 270 CA GLU A 24 -2.911 0.316 -8.280 1.00 0.00 C ATOM 271 C GLU A 24 -2.651 1.512 -7.380 1.00 0.00 C ATOM 272 O GLU A 24 -3.392 2.495 -7.379 1.00 0.00 O ATOM 273 CB GLU A 24 -1.882 0.322 -9.405 1.00 0.00 C ATOM 274 CG GLU A 24 -1.963 1.556 -10.272 1.00 0.00 C ATOM 275 CD GLU A 24 -1.258 1.390 -11.604 1.00 0.00 C ATOM 276 OE1 GLU A 24 -1.478 0.354 -12.266 1.00 0.00 O ATOM 277 OE2 GLU A 24 -0.486 2.294 -11.984 1.00 0.00 O ATOM 0 H GLU A 24 -4.316 0.393 -9.831 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.815 -0.598 -7.694 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.882 0.251 -8.976 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.026 -0.562 -10.026 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.010 1.801 -10.449 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.525 2.399 -9.737 1.00 0.00 H new ATOM 284 N CYS A 25 -1.574 1.404 -6.625 1.00 0.00 N ATOM 285 CA CYS A 25 -1.151 2.450 -5.707 1.00 0.00 C ATOM 286 C CYS A 25 -0.107 3.335 -6.367 1.00 0.00 C ATOM 287 O CYS A 25 0.004 4.522 -6.058 1.00 0.00 O ATOM 288 CB CYS A 25 -0.589 1.825 -4.430 1.00 0.00 C ATOM 289 SG CYS A 25 0.117 3.011 -3.244 1.00 0.00 S ATOM 0 H CYS A 25 -0.964 0.586 -6.630 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.013 3.065 -5.447 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.384 1.268 -3.935 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.182 1.105 -4.704 1.00 0.00 H new ATOM 294 N SER A 26 0.647 2.754 -7.296 1.00 0.00 N ATOM 295 CA SER A 26 1.667 3.497 -8.018 1.00 0.00 C ATOM 296 C SER A 26 1.045 4.703 -8.714 1.00 0.00 C ATOM 297 O SER A 26 1.741 5.656 -9.065 1.00 0.00 O ATOM 298 CB SER A 26 2.358 2.597 -9.043 1.00 0.00 C ATOM 299 OG SER A 26 3.344 3.312 -9.770 1.00 0.00 O ATOM 0 H SER A 26 0.569 1.773 -7.564 1.00 0.00 H new ATOM 0 HA SER A 26 2.412 3.847 -7.304 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.819 1.750 -8.535 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.618 2.191 -9.732 1.00 0.00 H new ATOM 0 HG SER A 26 3.772 2.713 -10.417 1.00 0.00 H new ATOM 305 N VAL A 27 -0.277 4.659 -8.906 1.00 0.00 N ATOM 306 CA VAL A 27 -0.991 5.756 -9.556 1.00 0.00 C ATOM 307 C VAL A 27 -0.592 7.101 -8.956 1.00 0.00 C ATOM 308 O VAL A 27 -0.547 8.118 -9.650 1.00 0.00 O ATOM 309 CB VAL A 27 -2.522 5.579 -9.443 1.00 0.00 C ATOM 310 CG1 VAL A 27 -3.256 6.812 -9.955 1.00 0.00 C ATOM 311 CG2 VAL A 27 -2.971 4.337 -10.199 1.00 0.00 C ATOM 0 H VAL A 27 -0.869 3.879 -8.621 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.713 5.737 -10.610 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.771 5.454 -8.389 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.331 6.659 -9.864 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.961 7.681 -9.367 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.001 6.979 -11.002 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.052 4.227 -10.109 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.702 4.434 -11.251 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.481 3.459 -9.779 1.00 0.00 H new ATOM 321 N CYS A 28 -0.305 7.094 -7.664 1.00 0.00 N ATOM 322 CA CYS A 28 0.090 8.298 -6.957 1.00 0.00 C ATOM 323 C CYS A 28 1.458 8.132 -6.304 1.00 0.00 C ATOM 324 O CYS A 28 1.959 7.017 -6.164 1.00 0.00 O ATOM 325 CB CYS A 28 -0.963 8.665 -5.908 1.00 0.00 C ATOM 326 SG CYS A 28 -0.968 7.596 -4.429 1.00 0.00 S ATOM 0 H CYS A 28 -0.339 6.258 -7.080 1.00 0.00 H new ATOM 0 HA CYS A 28 0.163 9.108 -7.683 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.800 9.696 -5.594 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.948 8.625 -6.372 1.00 0.00 H new ATOM 331 N LYS A 29 2.060 9.250 -5.909 1.00 0.00 N ATOM 332 CA LYS A 29 3.372 9.230 -5.271 1.00 0.00 C ATOM 333 C LYS A 29 3.294 9.769 -3.846 1.00 0.00 C ATOM 334 O LYS A 29 3.204 10.978 -3.633 1.00 0.00 O ATOM 335 CB LYS A 29 4.371 10.053 -6.090 1.00 0.00 C ATOM 336 CG LYS A 29 5.430 9.210 -6.781 1.00 0.00 C ATOM 337 CD LYS A 29 4.815 8.277 -7.812 1.00 0.00 C ATOM 338 CE LYS A 29 4.727 8.937 -9.179 1.00 0.00 C ATOM 339 NZ LYS A 29 6.030 9.520 -9.600 1.00 0.00 N ATOM 0 H LYS A 29 1.660 10.182 -6.020 1.00 0.00 H new ATOM 0 HA LYS A 29 3.713 8.196 -5.228 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.828 10.626 -6.841 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.862 10.772 -5.434 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.156 9.862 -7.266 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.973 8.626 -6.038 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.412 7.368 -7.884 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.819 7.979 -7.486 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.403 8.202 -9.916 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.970 9.721 -9.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.202 9.299 -10.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.006 10.552 -9.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.794 9.117 -9.021 1.00 0.00 H new ATOM 353 N ASN A 30 3.333 8.863 -2.873 1.00 0.00 N ATOM 354 CA ASN A 30 3.270 9.246 -1.466 1.00 0.00 C ATOM 355 C ASN A 30 1.995 10.029 -1.169 1.00 0.00 C ATOM 356 O ASN A 30 2.000 10.959 -0.363 1.00 0.00 O ATOM 357 CB ASN A 30 4.495 10.080 -1.089 1.00 0.00 C ATOM 358 CG ASN A 30 5.792 9.439 -1.541 1.00 0.00 C ATOM 359 OD1 ASN A 30 6.413 8.678 -0.799 1.00 0.00 O ATOM 360 ND2 ASN A 30 6.207 9.744 -2.765 1.00 0.00 N ATOM 0 H ASN A 30 3.408 7.858 -3.033 1.00 0.00 H new ATOM 0 HA ASN A 30 3.260 8.335 -0.868 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.408 11.071 -1.535 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.519 10.218 -0.008 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.073 9.342 -3.125 1.00 0.00 H new ATOM 0 HD22 ASN A 30 5.660 10.380 -3.345 1.00 0.00 H new ATOM 367 N SER A 31 0.904 9.646 -1.824 1.00 0.00 N ATOM 368 CA SER A 31 -0.380 10.311 -1.628 1.00 0.00 C ATOM 369 C SER A 31 -0.313 11.769 -2.074 1.00 0.00 C ATOM 370 O SER A 31 0.554 12.524 -1.635 1.00 0.00 O ATOM 371 CB SER A 31 -0.803 10.233 -0.160 1.00 0.00 C ATOM 372 OG SER A 31 -1.628 9.105 0.075 1.00 0.00 O ATOM 0 H SER A 31 0.883 8.878 -2.495 1.00 0.00 H new ATOM 0 HA SER A 31 -1.122 9.797 -2.239 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.082 10.178 0.474 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.337 11.142 0.116 1.00 0.00 H new ATOM 0 HG SER A 31 -1.883 9.078 1.021 1.00 0.00 H new ATOM 378 N GLU A 32 -1.235 12.156 -2.950 1.00 0.00 N ATOM 379 CA GLU A 32 -1.284 13.524 -3.457 1.00 0.00 C ATOM 380 C GLU A 32 -2.727 14.015 -3.547 1.00 0.00 C ATOM 381 O GLU A 32 -3.195 14.756 -2.683 1.00 0.00 O ATOM 382 CB GLU A 32 -0.610 13.613 -4.831 1.00 0.00 C ATOM 383 CG GLU A 32 -0.688 12.326 -5.640 1.00 0.00 C ATOM 384 CD GLU A 32 -0.934 12.578 -7.115 1.00 0.00 C ATOM 385 OE1 GLU A 32 -2.103 12.814 -7.488 1.00 0.00 O ATOM 386 OE2 GLU A 32 0.039 12.542 -7.895 1.00 0.00 O ATOM 0 H GLU A 32 -1.959 11.542 -3.324 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.743 14.164 -2.760 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.074 14.418 -5.401 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.437 13.882 -4.694 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.241 11.769 -5.520 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.488 11.700 -5.244 1.00 0.00 H new ATOM 393 N LYS A 33 -3.429 13.595 -4.596 1.00 0.00 N ATOM 394 CA LYS A 33 -4.818 13.987 -4.794 1.00 0.00 C ATOM 395 C LYS A 33 -5.701 12.758 -4.974 1.00 0.00 C ATOM 396 O LYS A 33 -6.668 12.778 -5.735 1.00 0.00 O ATOM 397 CB LYS A 33 -4.945 14.909 -6.008 1.00 0.00 C ATOM 398 CG LYS A 33 -4.233 16.241 -5.837 1.00 0.00 C ATOM 399 CD LYS A 33 -5.187 17.326 -5.365 1.00 0.00 C ATOM 400 CE LYS A 33 -4.443 18.466 -4.689 1.00 0.00 C ATOM 401 NZ LYS A 33 -4.016 18.110 -3.307 1.00 0.00 N ATOM 0 H LYS A 33 -3.057 12.983 -5.322 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.151 14.527 -3.908 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.542 14.401 -6.884 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.001 15.094 -6.205 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.421 16.131 -5.118 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.782 16.538 -6.784 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.751 17.711 -6.215 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -5.910 16.899 -4.670 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.568 18.730 -5.282 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.083 19.348 -4.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.603 18.945 -2.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.840 17.785 -2.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.306 17.351 -3.348 1.00 0.00 H new ATOM 415 N SER A 34 -5.357 11.694 -4.261 1.00 0.00 N ATOM 416 CA SER A 34 -6.110 10.446 -4.328 1.00 0.00 C ATOM 417 C SER A 34 -6.802 10.160 -3.000 1.00 0.00 C ATOM 418 O SER A 34 -6.301 10.527 -1.936 1.00 0.00 O ATOM 419 CB SER A 34 -5.183 9.287 -4.694 1.00 0.00 C ATOM 420 OG SER A 34 -5.086 9.135 -6.099 1.00 0.00 O ATOM 0 H SER A 34 -4.558 11.669 -3.627 1.00 0.00 H new ATOM 0 HA SER A 34 -6.872 10.549 -5.100 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.192 9.464 -4.275 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.557 8.364 -4.250 1.00 0.00 H new ATOM 0 HG SER A 34 -4.400 8.467 -6.309 1.00 0.00 H new ATOM 426 N ASP A 35 -7.955 9.505 -3.068 1.00 0.00 N ATOM 427 CA ASP A 35 -8.716 9.173 -1.870 1.00 0.00 C ATOM 428 C ASP A 35 -8.481 7.725 -1.449 1.00 0.00 C ATOM 429 O ASP A 35 -8.739 7.354 -0.304 1.00 0.00 O ATOM 430 CB ASP A 35 -10.211 9.408 -2.106 1.00 0.00 C ATOM 431 CG ASP A 35 -10.490 10.748 -2.758 1.00 0.00 C ATOM 432 OD1 ASP A 35 -9.955 10.995 -3.860 1.00 0.00 O ATOM 433 OD2 ASP A 35 -11.243 11.549 -2.168 1.00 0.00 O ATOM 0 H ASP A 35 -8.383 9.193 -3.940 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.372 9.824 -1.067 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.606 8.611 -2.736 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -10.739 9.353 -1.154 1.00 0.00 H new ATOM 438 N PHE A 36 -8.008 6.908 -2.382 1.00 0.00 N ATOM 439 CA PHE A 36 -7.760 5.497 -2.104 1.00 0.00 C ATOM 440 C PHE A 36 -6.298 5.196 -1.842 1.00 0.00 C ATOM 441 O PHE A 36 -5.973 4.129 -1.327 1.00 0.00 O ATOM 442 CB PHE A 36 -8.295 4.630 -3.245 1.00 0.00 C ATOM 443 CG PHE A 36 -7.391 4.523 -4.446 1.00 0.00 C ATOM 444 CD1 PHE A 36 -6.510 5.541 -4.782 1.00 0.00 C ATOM 445 CD2 PHE A 36 -7.425 3.387 -5.235 1.00 0.00 C ATOM 446 CE1 PHE A 36 -5.681 5.420 -5.883 1.00 0.00 C ATOM 447 CE2 PHE A 36 -6.599 3.260 -6.331 1.00 0.00 C ATOM 448 CZ PHE A 36 -5.726 4.277 -6.655 1.00 0.00 C ATOM 0 H PHE A 36 -7.789 7.196 -3.336 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.295 5.255 -1.186 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.483 3.627 -2.861 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -9.255 5.033 -3.567 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.471 6.436 -4.179 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -8.109 2.588 -4.989 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -5.000 6.219 -6.138 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.635 2.365 -6.935 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.077 4.179 -7.513 1.00 0.00 H new ATOM 458 N CYS A 37 -5.412 6.131 -2.153 1.00 0.00 N ATOM 459 CA CYS A 37 -3.999 5.905 -1.897 1.00 0.00 C ATOM 460 C CYS A 37 -3.758 5.627 -0.416 1.00 0.00 C ATOM 461 O CYS A 37 -2.644 5.295 -0.013 1.00 0.00 O ATOM 462 CB CYS A 37 -3.157 7.087 -2.379 1.00 0.00 C ATOM 463 SG CYS A 37 -2.929 7.133 -4.186 1.00 0.00 S ATOM 0 H CYS A 37 -5.639 7.032 -2.573 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.689 5.026 -2.462 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.631 8.015 -2.057 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.179 7.045 -1.899 1.00 0.00 H new ATOM 468 N GLN A 38 -4.818 5.723 0.386 1.00 0.00 N ATOM 469 CA GLN A 38 -4.719 5.437 1.804 1.00 0.00 C ATOM 470 C GLN A 38 -4.813 3.939 2.033 1.00 0.00 C ATOM 471 O GLN A 38 -4.420 3.427 3.081 1.00 0.00 O ATOM 472 CB GLN A 38 -5.829 6.140 2.575 1.00 0.00 C ATOM 473 CG GLN A 38 -7.174 6.147 1.865 1.00 0.00 C ATOM 474 CD GLN A 38 -8.338 5.970 2.819 1.00 0.00 C ATOM 475 OE1 GLN A 38 -8.208 5.328 3.862 1.00 0.00 O ATOM 476 NE2 GLN A 38 -9.485 6.540 2.467 1.00 0.00 N ATOM 0 H GLN A 38 -5.749 5.996 0.073 1.00 0.00 H new ATOM 0 HA GLN A 38 -3.758 5.804 2.163 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -5.945 5.656 3.545 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -5.527 7.170 2.767 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -7.291 7.087 1.326 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.193 5.349 1.123 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -9.548 7.063 1.593 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -10.303 6.455 3.070 1.00 0.00 H new ATOM 485 N ASN A 39 -5.334 3.247 1.032 1.00 0.00 N ATOM 486 CA ASN A 39 -5.481 1.800 1.096 1.00 0.00 C ATOM 487 C ASN A 39 -4.113 1.140 1.018 1.00 0.00 C ATOM 488 O ASN A 39 -3.812 0.212 1.767 1.00 0.00 O ATOM 489 CB ASN A 39 -6.388 1.307 -0.033 1.00 0.00 C ATOM 490 CG ASN A 39 -7.572 0.513 0.482 1.00 0.00 C ATOM 491 OD1 ASN A 39 -7.449 -0.667 0.805 1.00 0.00 O ATOM 492 ND2 ASN A 39 -8.729 1.161 0.560 1.00 0.00 N ATOM 0 H ASN A 39 -5.663 3.665 0.162 1.00 0.00 H new ATOM 0 HA ASN A 39 -5.945 1.529 2.044 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.748 2.162 -0.605 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.808 0.687 -0.717 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -9.562 0.679 0.899 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -8.785 2.141 0.281 1.00 0.00 H new ATOM 499 N CYS A 40 -3.294 1.654 0.106 1.00 0.00 N ATOM 500 CA CYS A 40 -1.925 1.174 -0.114 1.00 0.00 C ATOM 501 C CYS A 40 -1.343 0.475 1.121 1.00 0.00 C ATOM 502 O CYS A 40 -0.964 -0.694 1.052 1.00 0.00 O ATOM 503 CB CYS A 40 -1.026 2.347 -0.521 1.00 0.00 C ATOM 504 SG CYS A 40 0.384 1.887 -1.576 1.00 0.00 S ATOM 0 H CYS A 40 -3.560 2.423 -0.509 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.963 0.435 -0.914 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.631 3.086 -1.046 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.647 2.828 0.381 1.00 0.00 H new ATOM 509 N PRO A 41 -1.262 1.176 2.272 1.00 0.00 N ATOM 510 CA PRO A 41 -0.720 0.594 3.508 1.00 0.00 C ATOM 511 C PRO A 41 -1.510 -0.625 3.971 1.00 0.00 C ATOM 512 O PRO A 41 -2.726 -0.693 3.795 1.00 0.00 O ATOM 513 CB PRO A 41 -0.843 1.729 4.533 1.00 0.00 C ATOM 514 CG PRO A 41 -1.855 2.658 3.959 1.00 0.00 C ATOM 515 CD PRO A 41 -1.683 2.574 2.472 1.00 0.00 C ATOM 0 HA PRO A 41 0.301 0.239 3.370 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.161 1.351 5.505 1.00 0.00 H new ATOM 0 HB3 PRO A 41 0.113 2.231 4.683 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.864 2.369 4.254 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.698 3.676 4.315 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.610 2.797 1.944 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -0.933 3.278 2.111 1.00 0.00 H new ATOM 523 N SER A 42 -0.810 -1.584 4.567 1.00 0.00 N ATOM 524 CA SER A 42 -1.446 -2.801 5.060 1.00 0.00 C ATOM 525 C SER A 42 -1.917 -2.634 6.504 1.00 0.00 C ATOM 526 O SER A 42 -2.732 -3.415 6.993 1.00 0.00 O ATOM 527 CB SER A 42 -0.477 -3.982 4.962 1.00 0.00 C ATOM 528 OG SER A 42 0.375 -3.851 3.838 1.00 0.00 O ATOM 0 H SER A 42 0.198 -1.543 4.721 1.00 0.00 H new ATOM 0 HA SER A 42 -2.318 -2.998 4.437 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.122 -4.042 5.871 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.040 -4.913 4.889 1.00 0.00 H new ATOM 0 HG SER A 42 0.985 -4.617 3.799 1.00 0.00 H new ATOM 534 N LYS A 43 -1.399 -1.611 7.182 1.00 0.00 N ATOM 535 CA LYS A 43 -1.769 -1.344 8.569 1.00 0.00 C ATOM 536 C LYS A 43 -1.260 -2.449 9.490 1.00 0.00 C ATOM 537 O LYS A 43 -1.423 -3.635 9.202 1.00 0.00 O ATOM 538 CB LYS A 43 -3.288 -1.212 8.705 1.00 0.00 C ATOM 539 CG LYS A 43 -3.910 -0.265 7.691 1.00 0.00 C ATOM 540 CD LYS A 43 -5.329 0.116 8.084 1.00 0.00 C ATOM 541 CE LYS A 43 -5.708 1.485 7.542 1.00 0.00 C ATOM 542 NZ LYS A 43 -6.521 1.384 6.298 1.00 0.00 N ATOM 0 H LYS A 43 -0.722 -0.954 6.793 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.304 -0.403 8.864 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.741 -2.197 8.595 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -3.525 -0.862 9.710 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -3.300 0.634 7.609 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.917 -0.736 6.708 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -6.026 -0.632 7.706 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -5.420 0.116 9.170 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -6.269 2.033 8.299 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.803 2.058 7.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -6.759 2.338 5.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.976 0.884 5.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -7.396 0.859 6.497 1.00 0.00 H new ATOM 556 N THR A 44 -0.642 -2.051 10.598 1.00 0.00 N ATOM 557 CA THR A 44 -0.109 -3.008 11.561 1.00 0.00 C ATOM 558 C THR A 44 -0.109 -2.422 12.970 1.00 0.00 C ATOM 559 O THR A 44 -0.124 -1.203 13.146 1.00 0.00 O ATOM 560 CB THR A 44 1.310 -3.421 11.168 1.00 0.00 C ATOM 561 OG1 THR A 44 1.932 -4.140 12.219 1.00 0.00 O ATOM 562 CG2 THR A 44 2.202 -2.247 10.825 1.00 0.00 C ATOM 0 H THR A 44 -0.498 -1.073 10.851 1.00 0.00 H new ATOM 0 HA THR A 44 -0.752 -3.888 11.554 1.00 0.00 H new ATOM 0 HB THR A 44 1.195 -4.041 10.279 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.838 -4.397 11.948 1.00 0.00 H new ATOM 0 HG21 THR A 44 3.194 -2.610 10.555 1.00 0.00 H new ATOM 0 HG22 THR A 44 1.775 -1.699 9.985 1.00 0.00 H new ATOM 0 HG23 THR A 44 2.280 -1.585 11.688 1.00 0.00 H new ATOM 570 N GLU A 45 -0.091 -3.298 13.969 1.00 0.00 N ATOM 571 CA GLU A 45 -0.087 -2.868 15.363 1.00 0.00 C ATOM 572 C GLU A 45 -1.345 -2.066 15.689 1.00 0.00 C ATOM 573 O GLU A 45 -1.275 -0.869 15.969 1.00 0.00 O ATOM 574 CB GLU A 45 1.160 -2.030 15.656 1.00 0.00 C ATOM 575 CG GLU A 45 1.299 -1.637 17.117 1.00 0.00 C ATOM 576 CD GLU A 45 2.526 -0.786 17.377 1.00 0.00 C ATOM 577 OE1 GLU A 45 2.596 0.337 16.832 1.00 0.00 O ATOM 578 OE2 GLU A 45 3.417 -1.239 18.124 1.00 0.00 O ATOM 0 H GLU A 45 -0.079 -4.310 13.840 1.00 0.00 H new ATOM 0 HA GLU A 45 -0.073 -3.758 15.993 1.00 0.00 H new ATOM 0 HB2 GLU A 45 2.044 -2.591 15.354 1.00 0.00 H new ATOM 0 HB3 GLU A 45 1.132 -1.127 15.046 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.409 -1.090 17.429 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.350 -2.538 17.729 1.00 0.00 H new ATOM 585 N GLN A 46 -2.492 -2.733 15.649 1.00 0.00 N ATOM 586 CA GLN A 46 -3.765 -2.081 15.940 1.00 0.00 C ATOM 587 C GLN A 46 -4.075 -2.118 17.436 1.00 0.00 C ATOM 588 O GLN A 46 -4.368 -1.087 18.042 1.00 0.00 O ATOM 589 CB GLN A 46 -4.896 -2.744 15.149 1.00 0.00 C ATOM 590 CG GLN A 46 -5.402 -1.901 13.991 1.00 0.00 C ATOM 591 CD GLN A 46 -5.801 -2.737 12.790 1.00 0.00 C ATOM 592 OE1 GLN A 46 -5.294 -2.540 11.686 1.00 0.00 O ATOM 593 NE2 GLN A 46 -6.714 -3.677 13.002 1.00 0.00 N ATOM 0 H GLN A 46 -2.568 -3.724 15.418 1.00 0.00 H new ATOM 0 HA GLN A 46 -3.685 -1.037 15.636 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -4.546 -3.702 14.765 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -5.725 -2.955 15.824 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -6.259 -1.314 14.321 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -4.627 -1.194 13.695 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -7.107 -3.805 13.934 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -7.022 -4.271 12.233 1.00 0.00 H new ATOM 602 N PRO A 47 -4.013 -3.310 18.051 1.00 0.00 N ATOM 603 CA PRO A 47 -4.288 -3.480 19.482 1.00 0.00 C ATOM 604 C PRO A 47 -3.345 -2.656 20.351 1.00 0.00 C ATOM 605 O PRO A 47 -2.356 -2.108 19.864 1.00 0.00 O ATOM 606 CB PRO A 47 -4.063 -4.977 19.723 1.00 0.00 C ATOM 607 CG PRO A 47 -4.172 -5.608 18.376 1.00 0.00 C ATOM 608 CD PRO A 47 -3.672 -4.583 17.401 1.00 0.00 C ATOM 0 HA PRO A 47 -5.291 -3.143 19.743 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -3.085 -5.162 20.167 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -4.807 -5.382 20.409 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -3.578 -6.520 18.323 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.203 -5.886 18.157 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -2.599 -4.675 17.234 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -4.156 -4.682 16.429 1.00 0.00 H new ATOM 616 N ASP A 48 -3.654 -2.574 21.642 1.00 0.00 N ATOM 617 CA ASP A 48 -2.829 -1.817 22.576 1.00 0.00 C ATOM 618 C ASP A 48 -3.073 -2.271 24.011 1.00 0.00 C ATOM 619 O ASP A 48 -3.079 -1.461 24.938 1.00 0.00 O ATOM 620 CB ASP A 48 -3.113 -0.320 22.445 1.00 0.00 C ATOM 621 CG ASP A 48 -2.034 0.531 23.085 1.00 0.00 C ATOM 622 OD1 ASP A 48 -1.027 0.823 22.406 1.00 0.00 O ATOM 623 OD2 ASP A 48 -2.194 0.905 24.266 1.00 0.00 O ATOM 0 H ASP A 48 -4.468 -3.022 22.064 1.00 0.00 H new ATOM 0 HA ASP A 48 -1.784 -2.003 22.330 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.199 -0.060 21.390 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -4.073 -0.093 22.908 1.00 0.00 H new ATOM 628 N PHE A 49 -3.271 -3.572 24.187 1.00 0.00 N ATOM 629 CA PHE A 49 -3.513 -4.137 25.510 1.00 0.00 C ATOM 630 C PHE A 49 -2.381 -5.075 25.927 1.00 0.00 C ATOM 631 O PHE A 49 -1.687 -4.821 26.912 1.00 0.00 O ATOM 632 CB PHE A 49 -4.856 -4.871 25.543 1.00 0.00 C ATOM 633 CG PHE A 49 -5.908 -4.159 26.345 1.00 0.00 C ATOM 634 CD1 PHE A 49 -6.158 -2.811 26.145 1.00 0.00 C ATOM 635 CD2 PHE A 49 -6.648 -4.840 27.300 1.00 0.00 C ATOM 636 CE1 PHE A 49 -7.126 -2.155 26.881 1.00 0.00 C ATOM 637 CE2 PHE A 49 -7.617 -4.188 28.039 1.00 0.00 C ATOM 638 CZ PHE A 49 -7.856 -2.844 27.830 1.00 0.00 C ATOM 0 H PHE A 49 -3.269 -4.256 23.430 1.00 0.00 H new ATOM 0 HA PHE A 49 -3.547 -3.314 26.224 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.215 -5.002 24.522 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -4.706 -5.868 25.958 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -5.590 -2.267 25.405 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -6.465 -5.891 27.468 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -7.312 -1.104 26.714 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -8.187 -4.729 28.780 1.00 0.00 H new ATOM 0 HZ PHE A 49 -8.612 -2.333 28.407 1.00 0.00 H new ATOM 648 N PRO A 50 -2.176 -6.176 25.183 1.00 0.00 N ATOM 649 CA PRO A 50 -1.128 -7.148 25.480 1.00 0.00 C ATOM 650 C PRO A 50 0.211 -6.772 24.854 1.00 0.00 C ATOM 651 O PRO A 50 0.710 -7.465 23.966 1.00 0.00 O ATOM 652 CB PRO A 50 -1.678 -8.422 24.848 1.00 0.00 C ATOM 653 CG PRO A 50 -2.451 -7.948 23.662 1.00 0.00 C ATOM 654 CD PRO A 50 -2.954 -6.563 23.994 1.00 0.00 C ATOM 0 HA PRO A 50 -0.920 -7.228 26.547 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.875 -9.098 24.554 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -2.315 -8.968 25.544 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -1.821 -7.928 22.773 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -3.282 -8.620 23.448 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -2.791 -5.871 23.168 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -4.024 -6.566 24.201 1.00 0.00 H new ATOM 662 N TRP A 51 0.790 -5.669 25.319 1.00 0.00 N ATOM 663 CA TRP A 51 2.072 -5.205 24.800 1.00 0.00 C ATOM 664 C TRP A 51 3.063 -4.959 25.933 1.00 0.00 C ATOM 665 O TRP A 51 2.688 -4.492 27.009 1.00 0.00 O ATOM 666 CB TRP A 51 1.882 -3.925 23.983 1.00 0.00 C ATOM 667 CG TRP A 51 1.393 -2.765 24.794 1.00 0.00 C ATOM 668 CD1 TRP A 51 0.204 -2.672 25.460 1.00 0.00 C ATOM 669 CD2 TRP A 51 2.081 -1.531 25.027 1.00 0.00 C ATOM 670 NE1 TRP A 51 0.111 -1.456 26.091 1.00 0.00 N ATOM 671 CE2 TRP A 51 1.250 -0.738 25.841 1.00 0.00 C ATOM 672 CE3 TRP A 51 3.319 -1.019 24.626 1.00 0.00 C ATOM 673 CZ2 TRP A 51 1.618 0.539 26.261 1.00 0.00 C ATOM 674 CZ3 TRP A 51 3.683 0.247 25.044 1.00 0.00 C ATOM 675 CH2 TRP A 51 2.836 1.013 25.854 1.00 0.00 C ATOM 0 H TRP A 51 0.393 -5.081 26.052 1.00 0.00 H new ATOM 0 HA TRP A 51 2.477 -5.983 24.153 1.00 0.00 H new ATOM 0 HB2 TRP A 51 2.830 -3.658 23.516 1.00 0.00 H new ATOM 0 HB3 TRP A 51 1.174 -4.119 23.178 1.00 0.00 H new ATOM 0 HD1 TRP A 51 -0.552 -3.442 25.486 1.00 0.00 H new ATOM 0 HE1 TRP A 51 -0.678 -1.139 26.654 1.00 0.00 H new ATOM 0 HE3 TRP A 51 3.979 -1.602 24.001 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 0.966 1.133 26.885 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 4.637 0.652 24.741 1.00 0.00 H new ATOM 0 HH2 TRP A 51 3.150 1.999 26.164 1.00 0.00 H new ATOM 686 N ILE A 52 4.329 -5.274 25.683 1.00 0.00 N ATOM 687 CA ILE A 52 5.375 -5.087 26.682 1.00 0.00 C ATOM 688 C ILE A 52 6.114 -3.771 26.463 1.00 0.00 C ATOM 689 O ILE A 52 6.161 -3.252 25.348 1.00 0.00 O ATOM 690 CB ILE A 52 6.394 -6.242 26.654 1.00 0.00 C ATOM 691 CG1 ILE A 52 5.673 -7.591 26.612 1.00 0.00 C ATOM 692 CG2 ILE A 52 7.315 -6.166 27.863 1.00 0.00 C ATOM 693 CD1 ILE A 52 4.807 -7.852 27.825 1.00 0.00 C ATOM 0 H ILE A 52 4.656 -5.660 24.797 1.00 0.00 H new ATOM 0 HA ILE A 52 4.883 -5.070 27.654 1.00 0.00 H new ATOM 0 HB ILE A 52 7.000 -6.148 25.753 1.00 0.00 H new ATOM 0 HG12 ILE A 52 5.053 -7.634 25.717 1.00 0.00 H new ATOM 0 HG13 ILE A 52 6.413 -8.387 26.526 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.029 -6.989 27.829 1.00 0.00 H new ATOM 0 HG22 ILE A 52 7.853 -5.218 27.852 1.00 0.00 H new ATOM 0 HG23 ILE A 52 6.724 -6.237 28.776 1.00 0.00 H new ATOM 0 HD11 ILE A 52 4.327 -8.826 27.727 1.00 0.00 H new ATOM 0 HD12 ILE A 52 5.425 -7.841 28.723 1.00 0.00 H new ATOM 0 HD13 ILE A 52 4.044 -7.077 27.901 1.00 0.00 H new ATOM 705 N TRP A 53 6.688 -3.235 27.535 1.00 0.00 N ATOM 706 CA TRP A 53 7.424 -1.978 27.459 1.00 0.00 C ATOM 707 C TRP A 53 8.811 -2.195 26.862 1.00 0.00 C ATOM 708 O TRP A 53 9.629 -2.929 27.417 1.00 0.00 O ATOM 709 CB TRP A 53 7.549 -1.352 28.849 1.00 0.00 C ATOM 710 CG TRP A 53 6.397 -0.462 29.207 1.00 0.00 C ATOM 711 CD1 TRP A 53 5.085 -0.649 28.878 1.00 0.00 C ATOM 712 CD2 TRP A 53 6.454 0.753 29.961 1.00 0.00 C ATOM 713 NE1 TRP A 53 4.322 0.377 29.382 1.00 0.00 N ATOM 714 CE2 TRP A 53 5.140 1.250 30.050 1.00 0.00 C ATOM 715 CE3 TRP A 53 7.489 1.471 30.568 1.00 0.00 C ATOM 716 CZ2 TRP A 53 4.835 2.431 30.723 1.00 0.00 C ATOM 717 CZ3 TRP A 53 7.184 2.642 31.237 1.00 0.00 C ATOM 718 CH2 TRP A 53 5.867 3.112 31.309 1.00 0.00 C ATOM 0 H TRP A 53 6.658 -3.651 28.466 1.00 0.00 H new ATOM 0 HA TRP A 53 6.870 -1.300 26.810 1.00 0.00 H new ATOM 0 HB2 TRP A 53 7.629 -2.146 29.591 1.00 0.00 H new ATOM 0 HB3 TRP A 53 8.473 -0.776 28.898 1.00 0.00 H new ATOM 0 HD1 TRP A 53 4.703 -1.481 28.306 1.00 0.00 H new ATOM 0 HE1 TRP A 53 3.312 0.473 29.276 1.00 0.00 H new ATOM 0 HE3 TRP A 53 8.508 1.117 30.515 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 3.820 2.796 30.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 7.975 3.204 31.712 1.00 0.00 H new ATOM 0 HH2 TRP A 53 5.662 4.031 31.838 1.00 0.00 H new ATOM 729 N VAL A 54 9.068 -1.554 25.726 1.00 0.00 N ATOM 730 CA VAL A 54 10.356 -1.678 25.055 1.00 0.00 C ATOM 731 C VAL A 54 11.423 -0.843 25.754 1.00 0.00 C ATOM 732 O VAL A 54 11.051 0.032 26.564 1.00 0.00 O ATOM 733 CB VAL A 54 10.265 -1.241 23.580 1.00 0.00 C ATOM 734 CG1 VAL A 54 11.561 -1.555 22.848 1.00 0.00 C ATOM 735 CG2 VAL A 54 9.082 -1.911 22.897 1.00 0.00 C ATOM 0 H VAL A 54 8.402 -0.944 25.252 1.00 0.00 H new ATOM 0 HA VAL A 54 10.635 -2.731 25.099 1.00 0.00 H new ATOM 0 HB VAL A 54 10.110 -0.162 23.549 1.00 0.00 H new ATOM 0 HG11 VAL A 54 11.477 -1.239 21.808 1.00 0.00 H new ATOM 0 HG12 VAL A 54 12.385 -1.023 23.323 1.00 0.00 H new ATOM 0 HG13 VAL A 54 11.750 -2.628 22.887 1.00 0.00 H new ATOM 0 HG21 VAL A 54 9.033 -1.591 21.856 1.00 0.00 H new ATOM 0 HG22 VAL A 54 9.203 -2.993 22.938 1.00 0.00 H new ATOM 0 HG23 VAL A 54 8.160 -1.630 23.407 1.00 0.00 H new TER 745 VAL A 54