USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 319 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 128:sc= 0.0634 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 31:sc= 1.01 USER MOD Single : A 5 SER OG : rot 108:sc= 0.051 USER MOD Single : A 6 SER OG : rot -54:sc= 0.388 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0233 X(o=-0.023,f=-0.12) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 25 TYR OH : rot 165:sc= -0.75 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.399 X(o=-0.4,f=-0.016) USER MOD Single : A 36 MET CE :methyl 144:sc= -0.123 (180deg=-1.74) USER MOD Single : A 38 GLN : amide:sc= -3.45! C(o=-3.5!,f=-9.4!) USER MOD Single : A 39 LYS NZ :NH3+ -105:sc= -0.539 (180deg=-2.46!) USER MOD Single : A 40 ASN : amide:sc=-0.00776 X(o=-0.0078,f=-0.25) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.740 -30.047 -12.277 1.00 0.00 N ATOM 2 CA GLY A 1 -14.678 -29.074 -12.106 1.00 0.00 C ATOM 3 C GLY A 1 -13.300 -29.704 -12.158 1.00 0.00 C ATOM 4 O GLY A 1 -13.155 -30.911 -11.969 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.427 -29.951 -11.502 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.218 -29.883 -13.186 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.337 -31.006 -12.266 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.756 -28.315 -12.884 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.806 -28.566 -11.150 1.00 0.00 H new ATOM 8 N SER A 2 -12.286 -28.884 -12.417 1.00 0.00 N ATOM 9 CA SER A 2 -10.914 -29.369 -12.500 1.00 0.00 C ATOM 10 C SER A 2 -9.953 -28.401 -11.817 1.00 0.00 C ATOM 11 O SER A 2 -10.270 -27.227 -11.626 1.00 0.00 O ATOM 12 CB SER A 2 -10.506 -29.564 -13.962 1.00 0.00 C ATOM 13 OG SER A 2 -10.962 -30.811 -14.457 1.00 0.00 O ATOM 0 H SER A 2 -12.389 -27.881 -12.573 1.00 0.00 H new ATOM 0 HA SER A 2 -10.863 -30.328 -11.985 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.917 -28.757 -14.568 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.421 -29.509 -14.050 1.00 0.00 H new ATOM 0 HG SER A 2 -10.690 -30.911 -15.393 1.00 0.00 H new ATOM 19 N SER A 3 -8.778 -28.902 -11.451 1.00 0.00 N ATOM 20 CA SER A 3 -7.771 -28.083 -10.785 1.00 0.00 C ATOM 21 C SER A 3 -7.764 -26.666 -11.350 1.00 0.00 C ATOM 22 O SER A 3 -7.228 -26.418 -12.429 1.00 0.00 O ATOM 23 CB SER A 3 -6.386 -28.714 -10.941 1.00 0.00 C ATOM 24 OG SER A 3 -6.001 -28.768 -12.304 1.00 0.00 O ATOM 0 H SER A 3 -8.499 -29.871 -11.604 1.00 0.00 H new ATOM 0 HA SER A 3 -8.022 -28.032 -9.725 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.654 -28.137 -10.376 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.392 -29.720 -10.521 1.00 0.00 H new ATOM 0 HG SER A 3 -6.395 -28.011 -12.786 1.00 0.00 H new ATOM 30 N GLY A 4 -8.363 -25.738 -10.610 1.00 0.00 N ATOM 31 CA GLY A 4 -8.415 -24.357 -11.051 1.00 0.00 C ATOM 32 C GLY A 4 -9.281 -23.493 -10.155 1.00 0.00 C ATOM 33 O GLY A 4 -9.376 -23.737 -8.952 1.00 0.00 O ATOM 0 H GLY A 4 -8.813 -25.918 -9.713 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.405 -23.949 -11.077 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.801 -24.319 -12.070 1.00 0.00 H new ATOM 37 N SER A 5 -9.912 -22.481 -10.740 1.00 0.00 N ATOM 38 CA SER A 5 -10.769 -21.575 -9.985 1.00 0.00 C ATOM 39 C SER A 5 -12.066 -22.267 -9.577 1.00 0.00 C ATOM 40 O SER A 5 -12.723 -21.864 -8.618 1.00 0.00 O ATOM 41 CB SER A 5 -11.082 -20.327 -10.812 1.00 0.00 C ATOM 42 OG SER A 5 -11.979 -20.626 -11.868 1.00 0.00 O ATOM 0 H SER A 5 -9.846 -22.267 -11.735 1.00 0.00 H new ATOM 0 HA SER A 5 -10.236 -21.279 -9.082 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.515 -19.560 -10.169 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.158 -19.917 -11.220 1.00 0.00 H new ATOM 0 HG SER A 5 -12.860 -20.246 -11.667 1.00 0.00 H new ATOM 48 N SER A 6 -12.428 -23.312 -10.314 1.00 0.00 N ATOM 49 CA SER A 6 -13.648 -24.060 -10.033 1.00 0.00 C ATOM 50 C SER A 6 -14.758 -23.128 -9.555 1.00 0.00 C ATOM 51 O SER A 6 -15.467 -23.431 -8.596 1.00 0.00 O ATOM 52 CB SER A 6 -13.381 -25.137 -8.980 1.00 0.00 C ATOM 53 OG SER A 6 -14.491 -26.007 -8.847 1.00 0.00 O ATOM 0 H SER A 6 -11.894 -23.660 -11.110 1.00 0.00 H new ATOM 0 HA SER A 6 -13.972 -24.539 -10.957 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.497 -25.711 -9.258 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.167 -24.666 -8.020 1.00 0.00 H new ATOM 0 HG SER A 6 -15.299 -25.482 -8.670 1.00 0.00 H new ATOM 59 N GLY A 7 -14.901 -21.992 -10.230 1.00 0.00 N ATOM 60 CA GLY A 7 -15.925 -21.033 -9.860 1.00 0.00 C ATOM 61 C GLY A 7 -15.571 -19.618 -10.273 1.00 0.00 C ATOM 62 O GLY A 7 -14.944 -19.406 -11.311 1.00 0.00 O ATOM 0 H GLY A 7 -14.326 -21.719 -11.027 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.870 -21.318 -10.323 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -16.077 -21.066 -8.781 1.00 0.00 H new ATOM 66 N SER A 8 -15.973 -18.648 -9.459 1.00 0.00 N ATOM 67 CA SER A 8 -15.699 -17.245 -9.748 1.00 0.00 C ATOM 68 C SER A 8 -14.198 -16.975 -9.754 1.00 0.00 C ATOM 69 O SER A 8 -13.399 -17.839 -9.393 1.00 0.00 O ATOM 70 CB SER A 8 -16.387 -16.346 -8.718 1.00 0.00 C ATOM 71 OG SER A 8 -15.693 -16.364 -7.483 1.00 0.00 O ATOM 0 H SER A 8 -16.490 -18.807 -8.594 1.00 0.00 H new ATOM 0 HA SER A 8 -16.095 -17.019 -10.738 1.00 0.00 H new ATOM 0 HB2 SER A 8 -16.436 -15.325 -9.097 1.00 0.00 H new ATOM 0 HB3 SER A 8 -17.414 -16.680 -8.567 1.00 0.00 H new ATOM 0 HG SER A 8 -16.151 -15.781 -6.842 1.00 0.00 H new ATOM 77 N ARG A 9 -13.821 -15.769 -10.166 1.00 0.00 N ATOM 78 CA ARG A 9 -12.416 -15.384 -10.221 1.00 0.00 C ATOM 79 C ARG A 9 -12.099 -14.333 -9.161 1.00 0.00 C ATOM 80 O ARG A 9 -12.129 -13.134 -9.434 1.00 0.00 O ATOM 81 CB ARG A 9 -12.066 -14.845 -11.609 1.00 0.00 C ATOM 82 CG ARG A 9 -10.616 -14.410 -11.746 1.00 0.00 C ATOM 83 CD ARG A 9 -10.299 -13.968 -13.166 1.00 0.00 C ATOM 84 NE ARG A 9 -8.949 -13.425 -13.282 1.00 0.00 N ATOM 85 CZ ARG A 9 -8.485 -12.836 -14.378 1.00 0.00 C ATOM 86 NH1 ARG A 9 -9.259 -12.715 -15.448 1.00 0.00 N ATOM 87 NH2 ARG A 9 -7.244 -12.366 -14.406 1.00 0.00 N ATOM 0 H ARG A 9 -14.469 -15.041 -10.467 1.00 0.00 H new ATOM 0 HA ARG A 9 -11.814 -16.271 -10.021 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.277 -15.614 -12.352 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -12.713 -13.998 -11.834 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -10.414 -13.591 -11.055 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -9.960 -15.234 -11.465 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -10.408 -14.816 -13.842 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -11.021 -13.214 -13.481 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.328 -13.502 -12.477 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -10.213 -13.075 -15.430 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.900 -12.262 -16.289 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.646 -12.457 -13.585 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.889 -11.914 -15.248 1.00 0.00 H new ATOM 101 N GLU A 10 -11.795 -14.793 -7.951 1.00 0.00 N ATOM 102 CA GLU A 10 -11.474 -13.892 -6.850 1.00 0.00 C ATOM 103 C GLU A 10 -10.459 -12.840 -7.287 1.00 0.00 C ATOM 104 O GLU A 10 -9.933 -12.891 -8.399 1.00 0.00 O ATOM 105 CB GLU A 10 -10.926 -14.681 -5.660 1.00 0.00 C ATOM 106 CG GLU A 10 -9.695 -15.508 -5.992 1.00 0.00 C ATOM 107 CD GLU A 10 -9.172 -16.282 -4.797 1.00 0.00 C ATOM 108 OE1 GLU A 10 -9.320 -15.788 -3.660 1.00 0.00 O ATOM 109 OE2 GLU A 10 -8.614 -17.381 -5.000 1.00 0.00 O ATOM 0 H GLU A 10 -11.764 -15.783 -7.709 1.00 0.00 H new ATOM 0 HA GLU A 10 -12.391 -13.385 -6.550 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.681 -13.986 -4.857 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.706 -15.342 -5.283 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.936 -16.205 -6.794 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.910 -14.850 -6.366 1.00 0.00 H new ATOM 116 N LYS A 11 -10.190 -11.884 -6.404 1.00 0.00 N ATOM 117 CA LYS A 11 -9.238 -10.818 -6.696 1.00 0.00 C ATOM 118 C LYS A 11 -8.740 -10.167 -5.410 1.00 0.00 C ATOM 119 O LYS A 11 -9.428 -10.178 -4.390 1.00 0.00 O ATOM 120 CB LYS A 11 -9.884 -9.764 -7.598 1.00 0.00 C ATOM 121 CG LYS A 11 -10.833 -8.833 -6.863 1.00 0.00 C ATOM 122 CD LYS A 11 -12.162 -9.509 -6.572 1.00 0.00 C ATOM 123 CE LYS A 11 -13.049 -9.552 -7.807 1.00 0.00 C ATOM 124 NZ LYS A 11 -13.817 -8.288 -7.981 1.00 0.00 N ATOM 0 H LYS A 11 -10.618 -11.825 -5.480 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.385 -11.257 -7.214 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.100 -9.172 -8.069 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.428 -10.267 -8.398 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.376 -8.510 -5.928 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.002 -7.938 -7.461 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.985 -10.523 -6.215 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.676 -8.975 -5.773 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.434 -9.728 -8.690 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.741 -10.390 -7.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.409 -8.356 -8.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.422 -8.132 -7.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.156 -7.491 -8.082 1.00 0.00 H new ATOM 138 N SER A 12 -7.540 -9.598 -5.467 1.00 0.00 N ATOM 139 CA SER A 12 -6.948 -8.943 -4.306 1.00 0.00 C ATOM 140 C SER A 12 -6.239 -7.655 -4.712 1.00 0.00 C ATOM 141 O SER A 12 -5.944 -7.439 -5.888 1.00 0.00 O ATOM 142 CB SER A 12 -5.963 -9.884 -3.610 1.00 0.00 C ATOM 143 OG SER A 12 -6.568 -11.133 -3.322 1.00 0.00 O ATOM 0 H SER A 12 -6.959 -9.577 -6.305 1.00 0.00 H new ATOM 0 HA SER A 12 -7.751 -8.692 -3.613 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.090 -10.037 -4.245 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.609 -9.426 -2.686 1.00 0.00 H new ATOM 0 HG SER A 12 -5.918 -11.717 -2.879 1.00 0.00 H new ATOM 149 N HIS A 13 -5.967 -6.802 -3.729 1.00 0.00 N ATOM 150 CA HIS A 13 -5.291 -5.535 -3.982 1.00 0.00 C ATOM 151 C HIS A 13 -3.994 -5.441 -3.183 1.00 0.00 C ATOM 152 O HIS A 13 -3.947 -4.801 -2.134 1.00 0.00 O ATOM 153 CB HIS A 13 -6.207 -4.364 -3.627 1.00 0.00 C ATOM 154 CG HIS A 13 -7.277 -4.110 -4.645 1.00 0.00 C ATOM 155 ND1 HIS A 13 -7.017 -3.979 -5.993 1.00 0.00 N ATOM 156 CD2 HIS A 13 -8.615 -3.965 -4.506 1.00 0.00 C ATOM 157 CE1 HIS A 13 -8.149 -3.763 -6.639 1.00 0.00 C ATOM 158 NE2 HIS A 13 -9.134 -3.750 -5.759 1.00 0.00 N ATOM 0 H HIS A 13 -6.204 -6.965 -2.751 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.048 -5.488 -5.043 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.674 -4.559 -2.662 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.604 -3.463 -3.513 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.171 -4.010 -3.581 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.252 -3.621 -7.705 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.120 -3.604 -5.975 1.00 0.00 H new ATOM 166 N GLN A 14 -2.946 -6.085 -3.688 1.00 0.00 N ATOM 167 CA GLN A 14 -1.650 -6.075 -3.019 1.00 0.00 C ATOM 168 C GLN A 14 -0.752 -4.983 -3.591 1.00 0.00 C ATOM 169 O GLN A 14 -1.003 -4.464 -4.679 1.00 0.00 O ATOM 170 CB GLN A 14 -0.970 -7.438 -3.160 1.00 0.00 C ATOM 171 CG GLN A 14 0.356 -7.535 -2.422 1.00 0.00 C ATOM 172 CD GLN A 14 0.918 -8.943 -2.415 1.00 0.00 C ATOM 173 OE1 GLN A 14 0.390 -9.838 -3.076 1.00 0.00 O ATOM 174 NE2 GLN A 14 1.995 -9.147 -1.666 1.00 0.00 N ATOM 0 H GLN A 14 -2.969 -6.619 -4.557 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.815 -5.867 -1.962 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.642 -8.211 -2.786 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.804 -7.644 -4.217 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.077 -6.863 -2.887 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.221 -7.196 -1.395 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.400 -8.376 -1.134 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.418 -10.074 -1.622 1.00 0.00 H new ATOM 183 N CYS A 15 0.297 -4.640 -2.851 1.00 0.00 N ATOM 184 CA CYS A 15 1.234 -3.609 -3.283 1.00 0.00 C ATOM 185 C CYS A 15 2.491 -4.233 -3.881 1.00 0.00 C ATOM 186 O CYS A 15 3.167 -5.034 -3.234 1.00 0.00 O ATOM 187 CB CYS A 15 1.609 -2.707 -2.106 1.00 0.00 C ATOM 188 SG CYS A 15 2.970 -1.549 -2.461 1.00 0.00 S ATOM 0 H CYS A 15 0.520 -5.061 -1.949 1.00 0.00 H new ATOM 0 HA CYS A 15 0.747 -3.009 -4.052 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.730 -2.137 -1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.890 -3.332 -1.258 1.00 0.00 H new ATOM 193 N ARG A 16 2.798 -3.861 -5.119 1.00 0.00 N ATOM 194 CA ARG A 16 3.973 -4.385 -5.805 1.00 0.00 C ATOM 195 C ARG A 16 5.145 -3.414 -5.694 1.00 0.00 C ATOM 196 O ARG A 16 5.899 -3.225 -6.648 1.00 0.00 O ATOM 197 CB ARG A 16 3.655 -4.650 -7.278 1.00 0.00 C ATOM 198 CG ARG A 16 4.655 -5.568 -7.961 1.00 0.00 C ATOM 199 CD ARG A 16 4.031 -6.286 -9.148 1.00 0.00 C ATOM 200 NE ARG A 16 5.041 -6.797 -10.071 1.00 0.00 N ATOM 201 CZ ARG A 16 4.750 -7.383 -11.227 1.00 0.00 C ATOM 202 NH1 ARG A 16 3.486 -7.531 -11.600 1.00 0.00 N ATOM 203 NH2 ARG A 16 5.725 -7.822 -12.013 1.00 0.00 N ATOM 0 H ARG A 16 2.250 -3.199 -5.668 1.00 0.00 H new ATOM 0 HA ARG A 16 4.253 -5.323 -5.326 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.661 -5.090 -7.353 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.624 -3.700 -7.811 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.514 -4.987 -8.296 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.026 -6.301 -7.245 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.416 -7.112 -8.790 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.368 -5.602 -9.678 1.00 0.00 H new ATOM 0 HE ARG A 16 6.023 -6.699 -9.814 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.734 -7.194 -10.999 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.266 -7.981 -12.488 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.698 -7.710 -11.730 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.501 -8.272 -12.901 1.00 0.00 H new ATOM 217 N GLU A 17 5.290 -2.801 -4.523 1.00 0.00 N ATOM 218 CA GLU A 17 6.370 -1.848 -4.289 1.00 0.00 C ATOM 219 C GLU A 17 7.081 -2.145 -2.972 1.00 0.00 C ATOM 220 O GLU A 17 8.289 -1.946 -2.847 1.00 0.00 O ATOM 221 CB GLU A 17 5.824 -0.419 -4.276 1.00 0.00 C ATOM 222 CG GLU A 17 5.315 0.051 -5.628 1.00 0.00 C ATOM 223 CD GLU A 17 5.384 1.557 -5.787 1.00 0.00 C ATOM 224 OE1 GLU A 17 4.433 2.243 -5.357 1.00 0.00 O ATOM 225 OE2 GLU A 17 6.388 2.050 -6.342 1.00 0.00 O ATOM 0 H GLU A 17 4.675 -2.947 -3.723 1.00 0.00 H new ATOM 0 HA GLU A 17 7.090 -1.947 -5.101 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.013 -0.356 -3.550 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.609 0.258 -3.938 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.901 -0.421 -6.417 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.284 -0.277 -5.758 1.00 0.00 H new ATOM 232 N CYS A 18 6.322 -2.622 -1.991 1.00 0.00 N ATOM 233 CA CYS A 18 6.877 -2.946 -0.683 1.00 0.00 C ATOM 234 C CYS A 18 6.432 -4.334 -0.231 1.00 0.00 C ATOM 235 O CYS A 18 7.209 -5.087 0.354 1.00 0.00 O ATOM 236 CB CYS A 18 6.449 -1.900 0.349 1.00 0.00 C ATOM 237 SG CYS A 18 4.687 -1.982 0.803 1.00 0.00 S ATOM 0 H CYS A 18 5.320 -2.793 -2.078 1.00 0.00 H new ATOM 0 HA CYS A 18 7.964 -2.942 -0.766 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.051 -2.025 1.249 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.666 -0.907 -0.044 1.00 0.00 H new ATOM 242 N GLY A 19 5.174 -4.666 -0.509 1.00 0.00 N ATOM 243 CA GLY A 19 4.647 -5.962 -0.125 1.00 0.00 C ATOM 244 C GLY A 19 3.601 -5.862 0.968 1.00 0.00 C ATOM 245 O GLY A 19 3.837 -6.280 2.101 1.00 0.00 O ATOM 0 H GLY A 19 4.511 -4.060 -0.993 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.210 -6.446 -0.998 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.465 -6.597 0.216 1.00 0.00 H new ATOM 249 N GLU A 20 2.443 -5.305 0.627 1.00 0.00 N ATOM 250 CA GLU A 20 1.359 -5.149 1.590 1.00 0.00 C ATOM 251 C GLU A 20 0.015 -5.493 0.955 1.00 0.00 C ATOM 252 O GLU A 20 -0.275 -5.085 -0.170 1.00 0.00 O ATOM 253 CB GLU A 20 1.328 -3.718 2.130 1.00 0.00 C ATOM 254 CG GLU A 20 2.203 -3.511 3.355 1.00 0.00 C ATOM 255 CD GLU A 20 1.563 -4.039 4.624 1.00 0.00 C ATOM 256 OE1 GLU A 20 0.950 -5.125 4.572 1.00 0.00 O ATOM 257 OE2 GLU A 20 1.675 -3.365 5.670 1.00 0.00 O ATOM 0 H GLU A 20 2.232 -4.955 -0.307 1.00 0.00 H new ATOM 0 HA GLU A 20 1.539 -5.837 2.416 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.650 -3.035 1.344 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.300 -3.455 2.379 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.161 -4.008 3.201 1.00 0.00 H new ATOM 0 HG3 GLU A 20 2.411 -2.448 3.473 1.00 0.00 H new ATOM 264 N ILE A 21 -0.801 -6.248 1.684 1.00 0.00 N ATOM 265 CA ILE A 21 -2.114 -6.647 1.193 1.00 0.00 C ATOM 266 C ILE A 21 -3.227 -6.007 2.016 1.00 0.00 C ATOM 267 O ILE A 21 -3.190 -6.022 3.247 1.00 0.00 O ATOM 268 CB ILE A 21 -2.285 -8.177 1.221 1.00 0.00 C ATOM 269 CG1 ILE A 21 -1.122 -8.856 0.494 1.00 0.00 C ATOM 270 CG2 ILE A 21 -3.612 -8.574 0.593 1.00 0.00 C ATOM 271 CD1 ILE A 21 -0.942 -10.310 0.867 1.00 0.00 C ATOM 0 H ILE A 21 -0.576 -6.595 2.616 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.183 -6.301 0.162 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.283 -8.508 2.259 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.284 -8.783 -0.581 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.201 -8.316 0.715 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.718 -9.659 0.621 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.429 -8.116 1.149 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.641 -8.233 -0.442 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.100 -10.726 0.314 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.748 -10.390 1.937 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.848 -10.864 0.620 1.00 0.00 H new ATOM 283 N PHE A 22 -4.217 -5.448 1.329 1.00 0.00 N ATOM 284 CA PHE A 22 -5.342 -4.803 1.997 1.00 0.00 C ATOM 285 C PHE A 22 -6.665 -5.415 1.547 1.00 0.00 C ATOM 286 O PHE A 22 -6.691 -6.327 0.720 1.00 0.00 O ATOM 287 CB PHE A 22 -5.339 -3.300 1.711 1.00 0.00 C ATOM 288 CG PHE A 22 -4.105 -2.599 2.202 1.00 0.00 C ATOM 289 CD1 PHE A 22 -3.973 -2.253 3.537 1.00 0.00 C ATOM 290 CD2 PHE A 22 -3.076 -2.286 1.328 1.00 0.00 C ATOM 291 CE1 PHE A 22 -2.839 -1.608 3.991 1.00 0.00 C ATOM 292 CE2 PHE A 22 -1.939 -1.640 1.776 1.00 0.00 C ATOM 293 CZ PHE A 22 -1.820 -1.302 3.110 1.00 0.00 C ATOM 0 H PHE A 22 -4.264 -5.428 0.310 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.235 -4.962 3.070 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.433 -3.143 0.637 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.214 -2.848 2.178 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.766 -2.490 4.231 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.163 -2.550 0.284 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.749 -1.343 5.034 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.145 -1.400 1.084 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.932 -0.799 3.464 1.00 0.00 H new ATOM 303 N PHE A 23 -7.763 -4.907 2.097 1.00 0.00 N ATOM 304 CA PHE A 23 -9.090 -5.404 1.754 1.00 0.00 C ATOM 305 C PHE A 23 -9.846 -4.391 0.899 1.00 0.00 C ATOM 306 O PHE A 23 -10.409 -4.737 -0.139 1.00 0.00 O ATOM 307 CB PHE A 23 -9.886 -5.713 3.024 1.00 0.00 C ATOM 308 CG PHE A 23 -9.237 -6.743 3.903 1.00 0.00 C ATOM 309 CD1 PHE A 23 -8.917 -7.995 3.404 1.00 0.00 C ATOM 310 CD2 PHE A 23 -8.948 -6.459 5.228 1.00 0.00 C ATOM 311 CE1 PHE A 23 -8.320 -8.945 4.211 1.00 0.00 C ATOM 312 CE2 PHE A 23 -8.351 -7.406 6.040 1.00 0.00 C ATOM 313 CZ PHE A 23 -8.036 -8.650 5.530 1.00 0.00 C ATOM 0 H PHE A 23 -7.760 -4.151 2.782 1.00 0.00 H new ATOM 0 HA PHE A 23 -8.970 -6.321 1.177 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -10.018 -4.793 3.593 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -10.881 -6.060 2.744 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -9.136 -8.231 2.373 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -9.192 -5.487 5.631 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.076 -9.918 3.810 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -8.131 -7.173 7.071 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.568 -9.391 6.161 1.00 0.00 H new ATOM 323 N GLN A 24 -9.855 -3.139 1.345 1.00 0.00 N ATOM 324 CA GLN A 24 -10.543 -2.076 0.623 1.00 0.00 C ATOM 325 C GLN A 24 -9.594 -1.372 -0.343 1.00 0.00 C ATOM 326 O GLN A 24 -8.388 -1.304 -0.105 1.00 0.00 O ATOM 327 CB GLN A 24 -11.134 -1.063 1.604 1.00 0.00 C ATOM 328 CG GLN A 24 -12.439 -1.518 2.237 1.00 0.00 C ATOM 329 CD GLN A 24 -13.087 -0.439 3.081 1.00 0.00 C ATOM 330 OE1 GLN A 24 -12.416 0.473 3.566 1.00 0.00 O ATOM 331 NE2 GLN A 24 -14.399 -0.535 3.261 1.00 0.00 N ATOM 0 H GLN A 24 -9.394 -2.836 2.203 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.351 -2.527 0.047 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.407 -0.866 2.392 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.302 -0.121 1.083 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -13.131 -1.825 1.453 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.251 -2.395 2.857 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.916 -1.307 2.841 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.890 0.163 3.819 1.00 0.00 H new ATOM 340 N TYR A 25 -10.147 -0.852 -1.433 1.00 0.00 N ATOM 341 CA TYR A 25 -9.350 -0.156 -2.436 1.00 0.00 C ATOM 342 C TYR A 25 -8.720 1.105 -1.853 1.00 0.00 C ATOM 343 O TYR A 25 -7.552 1.403 -2.103 1.00 0.00 O ATOM 344 CB TYR A 25 -10.216 0.205 -3.644 1.00 0.00 C ATOM 345 CG TYR A 25 -9.527 1.122 -4.630 1.00 0.00 C ATOM 346 CD1 TYR A 25 -8.338 0.748 -5.243 1.00 0.00 C ATOM 347 CD2 TYR A 25 -10.065 2.363 -4.947 1.00 0.00 C ATOM 348 CE1 TYR A 25 -7.705 1.582 -6.144 1.00 0.00 C ATOM 349 CE2 TYR A 25 -9.440 3.204 -5.848 1.00 0.00 C ATOM 350 CZ TYR A 25 -8.260 2.809 -6.443 1.00 0.00 C ATOM 351 OH TYR A 25 -7.633 3.644 -7.339 1.00 0.00 O ATOM 0 H TYR A 25 -11.144 -0.899 -1.644 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.551 -0.824 -2.756 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -10.510 -0.711 -4.157 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.131 0.683 -3.295 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.901 -0.212 -5.011 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.988 2.676 -4.481 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.781 1.275 -6.612 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -9.873 4.165 -6.085 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.255 4.347 -7.621 1.00 0.00 H new ATOM 361 N VAL A 26 -9.503 1.843 -1.071 1.00 0.00 N ATOM 362 CA VAL A 26 -9.023 3.072 -0.450 1.00 0.00 C ATOM 363 C VAL A 26 -7.799 2.806 0.419 1.00 0.00 C ATOM 364 O VAL A 26 -6.907 3.648 0.528 1.00 0.00 O ATOM 365 CB VAL A 26 -10.117 3.729 0.412 1.00 0.00 C ATOM 366 CG1 VAL A 26 -9.618 5.040 1.000 1.00 0.00 C ATOM 367 CG2 VAL A 26 -11.379 3.950 -0.408 1.00 0.00 C ATOM 0 H VAL A 26 -10.472 1.611 -0.853 1.00 0.00 H new ATOM 0 HA VAL A 26 -8.751 3.750 -1.259 1.00 0.00 H new ATOM 0 HB VAL A 26 -10.359 3.057 1.236 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -10.405 5.490 1.606 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.744 4.850 1.623 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.347 5.721 0.193 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.142 4.415 0.216 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.155 4.602 -1.253 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -11.746 2.992 -0.776 1.00 0.00 H new ATOM 377 N SER A 27 -7.762 1.629 1.036 1.00 0.00 N ATOM 378 CA SER A 27 -6.648 1.252 1.898 1.00 0.00 C ATOM 379 C SER A 27 -5.357 1.126 1.095 1.00 0.00 C ATOM 380 O SER A 27 -4.259 1.217 1.644 1.00 0.00 O ATOM 381 CB SER A 27 -6.950 -0.067 2.611 1.00 0.00 C ATOM 382 OG SER A 27 -8.098 0.049 3.434 1.00 0.00 O ATOM 0 H SER A 27 -8.491 0.920 0.955 1.00 0.00 H new ATOM 0 HA SER A 27 -6.516 2.037 2.643 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.105 -0.855 1.874 1.00 0.00 H new ATOM 0 HB3 SER A 27 -6.093 -0.361 3.217 1.00 0.00 H new ATOM 0 HG SER A 27 -8.271 -0.808 3.877 1.00 0.00 H new ATOM 388 N LEU A 28 -5.498 0.915 -0.209 1.00 0.00 N ATOM 389 CA LEU A 28 -4.344 0.775 -1.090 1.00 0.00 C ATOM 390 C LEU A 28 -3.924 2.128 -1.656 1.00 0.00 C ATOM 391 O LEU A 28 -2.867 2.655 -1.309 1.00 0.00 O ATOM 392 CB LEU A 28 -4.664 -0.191 -2.233 1.00 0.00 C ATOM 393 CG LEU A 28 -3.613 -0.294 -3.338 1.00 0.00 C ATOM 394 CD1 LEU A 28 -2.425 -1.121 -2.870 1.00 0.00 C ATOM 395 CD2 LEU A 28 -4.220 -0.895 -4.597 1.00 0.00 C ATOM 0 H LEU A 28 -6.400 0.837 -0.679 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.517 0.374 -0.504 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.817 -1.184 -1.811 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.609 0.112 -2.685 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.261 0.711 -3.572 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.687 -1.183 -3.670 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.974 -0.649 -1.997 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.761 -2.124 -2.607 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.457 -0.961 -5.373 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.601 -1.892 -4.377 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.037 -0.263 -4.944 1.00 0.00 H new ATOM 407 N ILE A 29 -4.759 2.685 -2.526 1.00 0.00 N ATOM 408 CA ILE A 29 -4.476 3.978 -3.136 1.00 0.00 C ATOM 409 C ILE A 29 -3.826 4.928 -2.135 1.00 0.00 C ATOM 410 O ILE A 29 -2.923 5.688 -2.483 1.00 0.00 O ATOM 411 CB ILE A 29 -5.755 4.631 -3.691 1.00 0.00 C ATOM 412 CG1 ILE A 29 -5.399 5.734 -4.690 1.00 0.00 C ATOM 413 CG2 ILE A 29 -6.600 5.190 -2.556 1.00 0.00 C ATOM 414 CD1 ILE A 29 -6.585 6.242 -5.479 1.00 0.00 C ATOM 0 H ILE A 29 -5.637 2.261 -2.824 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.786 3.794 -3.959 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.337 3.870 -4.211 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.947 6.568 -4.152 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.647 5.356 -5.383 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.501 5.648 -2.965 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.879 4.383 -1.878 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.027 5.940 -2.011 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.258 7.022 -6.167 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.025 5.420 -6.045 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.329 6.651 -4.795 1.00 0.00 H new ATOM 426 N GLU A 30 -4.292 4.877 -0.891 1.00 0.00 N ATOM 427 CA GLU A 30 -3.756 5.733 0.160 1.00 0.00 C ATOM 428 C GLU A 30 -2.352 5.287 0.561 1.00 0.00 C ATOM 429 O GLU A 30 -1.420 6.091 0.596 1.00 0.00 O ATOM 430 CB GLU A 30 -4.677 5.715 1.382 1.00 0.00 C ATOM 431 CG GLU A 30 -5.837 6.692 1.285 1.00 0.00 C ATOM 432 CD GLU A 30 -5.383 8.108 0.989 1.00 0.00 C ATOM 433 OE1 GLU A 30 -5.213 8.441 -0.202 1.00 0.00 O ATOM 434 OE2 GLU A 30 -5.200 8.884 1.950 1.00 0.00 O ATOM 0 H GLU A 30 -5.039 4.252 -0.587 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.699 6.750 -0.228 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.072 4.708 1.514 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.091 5.947 2.271 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.520 6.362 0.502 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.395 6.682 2.221 1.00 0.00 H new ATOM 441 N HIS A 31 -2.210 4.001 0.863 1.00 0.00 N ATOM 442 CA HIS A 31 -0.920 3.447 1.261 1.00 0.00 C ATOM 443 C HIS A 31 0.160 3.797 0.242 1.00 0.00 C ATOM 444 O HIS A 31 1.254 4.226 0.606 1.00 0.00 O ATOM 445 CB HIS A 31 -1.019 1.929 1.416 1.00 0.00 C ATOM 446 CG HIS A 31 0.303 1.231 1.326 1.00 0.00 C ATOM 447 ND1 HIS A 31 1.218 1.216 2.357 1.00 0.00 N ATOM 448 CD2 HIS A 31 0.861 0.519 0.319 1.00 0.00 C ATOM 449 CE1 HIS A 31 2.283 0.526 1.988 1.00 0.00 C ATOM 450 NE2 HIS A 31 2.091 0.092 0.755 1.00 0.00 N ATOM 0 H HIS A 31 -2.971 3.323 0.840 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.645 3.885 2.220 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.477 1.699 2.378 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.682 1.536 0.645 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.093 1.667 3.263 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.421 0.323 -0.648 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.161 0.347 2.591 1.00 0.00 H new ATOM 458 N GLN A 32 -0.157 3.611 -1.036 1.00 0.00 N ATOM 459 CA GLN A 32 0.787 3.906 -2.107 1.00 0.00 C ATOM 460 C GLN A 32 1.373 5.305 -1.947 1.00 0.00 C ATOM 461 O GLN A 32 2.557 5.527 -2.198 1.00 0.00 O ATOM 462 CB GLN A 32 0.102 3.780 -3.469 1.00 0.00 C ATOM 463 CG GLN A 32 -0.382 2.372 -3.778 1.00 0.00 C ATOM 464 CD GLN A 32 0.668 1.535 -4.480 1.00 0.00 C ATOM 465 OE1 GLN A 32 0.618 1.347 -5.696 1.00 0.00 O ATOM 466 NE2 GLN A 32 1.628 1.026 -3.716 1.00 0.00 N ATOM 0 H GLN A 32 -1.059 3.258 -1.354 1.00 0.00 H new ATOM 0 HA GLN A 32 1.600 3.183 -2.049 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.747 4.463 -3.504 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.797 4.095 -4.247 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.672 1.880 -2.850 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.274 2.427 -4.402 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.631 1.207 -2.712 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.362 0.454 -4.133 1.00 0.00 H new ATOM 475 N VAL A 33 0.534 6.248 -1.527 1.00 0.00 N ATOM 476 CA VAL A 33 0.968 7.626 -1.333 1.00 0.00 C ATOM 477 C VAL A 33 2.325 7.682 -0.639 1.00 0.00 C ATOM 478 O VAL A 33 3.259 8.318 -1.129 1.00 0.00 O ATOM 479 CB VAL A 33 -0.054 8.424 -0.502 1.00 0.00 C ATOM 480 CG1 VAL A 33 0.444 9.841 -0.261 1.00 0.00 C ATOM 481 CG2 VAL A 33 -1.409 8.437 -1.194 1.00 0.00 C ATOM 0 H VAL A 33 -0.450 6.082 -1.315 1.00 0.00 H new ATOM 0 HA VAL A 33 1.050 8.075 -2.323 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.170 7.936 0.466 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.291 10.390 0.328 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.390 9.807 0.280 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.591 10.343 -1.217 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.119 9.005 -0.593 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.312 8.901 -2.176 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.768 7.414 -1.310 1.00 0.00 H new ATOM 491 N LEU A 34 2.427 7.012 0.503 1.00 0.00 N ATOM 492 CA LEU A 34 3.671 6.985 1.265 1.00 0.00 C ATOM 493 C LEU A 34 4.871 6.796 0.342 1.00 0.00 C ATOM 494 O LEU A 34 5.886 7.479 0.479 1.00 0.00 O ATOM 495 CB LEU A 34 3.631 5.863 2.304 1.00 0.00 C ATOM 496 CG LEU A 34 2.821 6.149 3.570 1.00 0.00 C ATOM 497 CD1 LEU A 34 2.573 4.865 4.346 1.00 0.00 C ATOM 498 CD2 LEU A 34 3.537 7.172 4.441 1.00 0.00 C ATOM 0 H LEU A 34 1.664 6.480 0.922 1.00 0.00 H new ATOM 0 HA LEU A 34 3.776 7.942 1.776 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.223 4.970 1.830 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.655 5.629 2.597 1.00 0.00 H new ATOM 0 HG LEU A 34 1.857 6.563 3.276 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.996 5.088 5.243 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.018 4.164 3.722 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.527 4.421 4.630 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.947 7.364 5.337 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.515 6.786 4.727 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.662 8.100 3.884 1.00 0.00 H new ATOM 510 N HIS A 35 4.746 5.866 -0.599 1.00 0.00 N ATOM 511 CA HIS A 35 5.820 5.589 -1.547 1.00 0.00 C ATOM 512 C HIS A 35 6.091 6.803 -2.431 1.00 0.00 C ATOM 513 O HIS A 35 7.170 7.392 -2.377 1.00 0.00 O ATOM 514 CB HIS A 35 5.463 4.381 -2.415 1.00 0.00 C ATOM 515 CG HIS A 35 5.321 3.108 -1.639 1.00 0.00 C ATOM 516 ND1 HIS A 35 6.239 2.694 -0.697 1.00 0.00 N ATOM 517 CD2 HIS A 35 4.360 2.156 -1.670 1.00 0.00 C ATOM 518 CE1 HIS A 35 5.849 1.541 -0.183 1.00 0.00 C ATOM 519 NE2 HIS A 35 4.711 1.193 -0.756 1.00 0.00 N ATOM 0 H HIS A 35 3.913 5.292 -0.726 1.00 0.00 H new ATOM 0 HA HIS A 35 6.724 5.366 -0.980 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.529 4.584 -2.939 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.233 4.250 -3.175 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.086 3.199 -0.438 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.481 2.154 -2.297 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.372 0.979 0.577 1.00 0.00 H new ATOM 527 N MET A 36 5.105 7.170 -3.243 1.00 0.00 N ATOM 528 CA MET A 36 5.238 8.314 -4.137 1.00 0.00 C ATOM 529 C MET A 36 5.474 9.597 -3.347 1.00 0.00 C ATOM 530 O MET A 36 4.533 10.215 -2.852 1.00 0.00 O ATOM 531 CB MET A 36 3.985 8.458 -5.004 1.00 0.00 C ATOM 532 CG MET A 36 2.695 8.522 -4.203 1.00 0.00 C ATOM 533 SD MET A 36 1.232 8.238 -5.218 1.00 0.00 S ATOM 534 CE MET A 36 1.393 6.488 -5.562 1.00 0.00 C ATOM 0 H MET A 36 4.206 6.692 -3.300 1.00 0.00 H new ATOM 0 HA MET A 36 6.100 8.142 -4.782 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.073 9.361 -5.608 1.00 0.00 H new ATOM 0 HB3 MET A 36 3.933 7.616 -5.695 1.00 0.00 H new ATOM 0 HG2 MET A 36 2.729 7.779 -3.406 1.00 0.00 H new ATOM 0 HG3 MET A 36 2.617 9.498 -3.725 1.00 0.00 H new ATOM 0 HE1 MET A 36 0.405 6.029 -5.581 1.00 0.00 H new ATOM 0 HE2 MET A 36 1.876 6.350 -6.529 1.00 0.00 H new ATOM 0 HE3 MET A 36 1.996 6.018 -4.785 1.00 0.00 H new ATOM 544 N GLY A 37 6.739 9.992 -3.233 1.00 0.00 N ATOM 545 CA GLY A 37 7.076 11.199 -2.501 1.00 0.00 C ATOM 546 C GLY A 37 8.254 11.934 -3.108 1.00 0.00 C ATOM 547 O GLY A 37 8.893 11.437 -4.035 1.00 0.00 O ATOM 0 H GLY A 37 7.536 9.498 -3.634 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.210 11.861 -2.480 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.306 10.941 -1.467 1.00 0.00 H new ATOM 551 N GLN A 38 8.541 13.122 -2.585 1.00 0.00 N ATOM 552 CA GLN A 38 9.650 13.928 -3.083 1.00 0.00 C ATOM 553 C GLN A 38 10.607 14.295 -1.954 1.00 0.00 C ATOM 554 O GLN A 38 10.387 15.268 -1.231 1.00 0.00 O ATOM 555 CB GLN A 38 9.123 15.197 -3.755 1.00 0.00 C ATOM 556 CG GLN A 38 10.182 15.954 -4.540 1.00 0.00 C ATOM 557 CD GLN A 38 10.989 16.899 -3.672 1.00 0.00 C ATOM 558 OE1 GLN A 38 11.761 16.467 -2.815 1.00 0.00 O ATOM 559 NE2 GLN A 38 10.815 18.197 -3.890 1.00 0.00 N ATOM 0 H GLN A 38 8.021 13.547 -1.817 1.00 0.00 H new ATOM 0 HA GLN A 38 10.196 13.336 -3.818 1.00 0.00 H new ATOM 0 HB2 GLN A 38 8.306 14.931 -4.426 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.707 15.856 -2.993 1.00 0.00 H new ATOM 0 HG2 GLN A 38 10.855 15.241 -5.016 1.00 0.00 H new ATOM 0 HG3 GLN A 38 9.702 16.521 -5.338 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.165 18.510 -4.611 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.332 18.881 -3.337 1.00 0.00 H new ATOM 568 N LYS A 39 11.669 13.511 -1.806 1.00 0.00 N ATOM 569 CA LYS A 39 12.661 13.753 -0.765 1.00 0.00 C ATOM 570 C LYS A 39 13.773 14.663 -1.275 1.00 0.00 C ATOM 571 O LYS A 39 13.988 14.780 -2.481 1.00 0.00 O ATOM 572 CB LYS A 39 13.253 12.429 -0.278 1.00 0.00 C ATOM 573 CG LYS A 39 14.046 11.689 -1.342 1.00 0.00 C ATOM 574 CD LYS A 39 14.495 10.322 -0.854 1.00 0.00 C ATOM 575 CE LYS A 39 15.645 10.435 0.135 1.00 0.00 C ATOM 576 NZ LYS A 39 15.163 10.692 1.520 1.00 0.00 N ATOM 0 H LYS A 39 11.865 12.701 -2.395 1.00 0.00 H new ATOM 0 HA LYS A 39 12.163 14.249 0.068 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.901 12.623 0.577 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.445 11.787 0.073 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.435 11.574 -2.238 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.917 12.280 -1.624 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.657 9.809 -0.382 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.803 9.714 -1.704 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.229 9.515 0.119 1.00 0.00 H new ATOM 0 HE3 LYS A 39 16.311 11.241 -0.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 15.334 11.687 1.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.144 10.492 1.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 15.674 10.077 2.185 1.00 0.00 H new ATOM 590 N ASN A 40 14.479 15.304 -0.349 1.00 0.00 N ATOM 591 CA ASN A 40 15.571 16.203 -0.706 1.00 0.00 C ATOM 592 C ASN A 40 16.803 15.928 0.150 1.00 0.00 C ATOM 593 O ASN A 40 16.715 15.282 1.194 1.00 0.00 O ATOM 594 CB ASN A 40 15.135 17.660 -0.539 1.00 0.00 C ATOM 595 CG ASN A 40 14.571 17.940 0.841 1.00 0.00 C ATOM 596 OD1 ASN A 40 13.432 17.584 1.143 1.00 0.00 O ATOM 597 ND2 ASN A 40 15.369 18.582 1.687 1.00 0.00 N ATOM 0 H ASN A 40 14.315 15.218 0.654 1.00 0.00 H new ATOM 0 HA ASN A 40 15.829 16.025 -1.750 1.00 0.00 H new ATOM 0 HB2 ASN A 40 15.988 18.315 -0.720 1.00 0.00 H new ATOM 0 HB3 ASN A 40 14.384 17.900 -1.291 1.00 0.00 H new ATOM 0 HD21 ASN A 40 15.045 18.799 2.629 1.00 0.00 H new ATOM 0 HD22 ASN A 40 16.306 18.858 1.394 1.00 0.00 H new ATOM 604 N SER A 41 17.952 16.423 -0.300 1.00 0.00 N ATOM 605 CA SER A 41 19.203 16.229 0.423 1.00 0.00 C ATOM 606 C SER A 41 19.604 17.499 1.168 1.00 0.00 C ATOM 607 O SER A 41 19.219 18.603 0.786 1.00 0.00 O ATOM 608 CB SER A 41 20.316 15.818 -0.544 1.00 0.00 C ATOM 609 OG SER A 41 20.173 14.466 -0.941 1.00 0.00 O ATOM 0 H SER A 41 18.042 16.961 -1.162 1.00 0.00 H new ATOM 0 HA SER A 41 19.053 15.434 1.153 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.295 16.462 -1.423 1.00 0.00 H new ATOM 0 HB3 SER A 41 21.286 15.960 -0.068 1.00 0.00 H new ATOM 0 HG SER A 41 20.895 14.229 -1.560 1.00 0.00 H new ATOM 615 N GLY A 42 20.381 17.332 2.234 1.00 0.00 N ATOM 616 CA GLY A 42 20.822 18.472 3.016 1.00 0.00 C ATOM 617 C GLY A 42 21.416 19.570 2.157 1.00 0.00 C ATOM 618 O GLY A 42 22.049 19.312 1.132 1.00 0.00 O ATOM 0 H GLY A 42 20.713 16.428 2.570 1.00 0.00 H new ATOM 0 HA2 GLY A 42 19.978 18.871 3.578 1.00 0.00 H new ATOM 0 HA3 GLY A 42 21.563 18.144 3.745 1.00 0.00 H new ATOM 622 N PRO A 43 21.214 20.829 2.573 1.00 0.00 N ATOM 623 CA PRO A 43 21.726 21.995 1.848 1.00 0.00 C ATOM 624 C PRO A 43 23.245 22.108 1.931 1.00 0.00 C ATOM 625 O PRO A 43 23.919 22.289 0.917 1.00 0.00 O ATOM 626 CB PRO A 43 21.062 23.176 2.561 1.00 0.00 C ATOM 627 CG PRO A 43 20.773 22.675 3.934 1.00 0.00 C ATOM 628 CD PRO A 43 20.469 21.210 3.785 1.00 0.00 C ATOM 0 HA PRO A 43 21.503 21.943 0.782 1.00 0.00 H new ATOM 0 HB2 PRO A 43 21.721 24.044 2.587 1.00 0.00 H new ATOM 0 HB3 PRO A 43 20.149 23.484 2.051 1.00 0.00 H new ATOM 0 HG2 PRO A 43 21.626 22.831 4.594 1.00 0.00 H new ATOM 0 HG3 PRO A 43 19.929 23.206 4.373 1.00 0.00 H new ATOM 0 HD2 PRO A 43 20.798 20.641 4.654 1.00 0.00 H new ATOM 0 HD3 PRO A 43 19.400 21.031 3.673 1.00 0.00 H new ATOM 636 N SER A 44 23.776 21.999 3.144 1.00 0.00 N ATOM 637 CA SER A 44 25.215 22.093 3.359 1.00 0.00 C ATOM 638 C SER A 44 25.901 20.771 3.028 1.00 0.00 C ATOM 639 O SER A 44 25.246 19.740 2.878 1.00 0.00 O ATOM 640 CB SER A 44 25.512 22.486 4.808 1.00 0.00 C ATOM 641 OG SER A 44 24.960 21.546 5.714 1.00 0.00 O ATOM 0 H SER A 44 23.232 21.846 3.993 1.00 0.00 H new ATOM 0 HA SER A 44 25.607 22.863 2.694 1.00 0.00 H new ATOM 0 HB2 SER A 44 26.590 22.550 4.957 1.00 0.00 H new ATOM 0 HB3 SER A 44 25.103 23.476 5.011 1.00 0.00 H new ATOM 0 HG SER A 44 25.165 21.818 6.633 1.00 0.00 H new ATOM 647 N SER A 45 27.225 20.810 2.917 1.00 0.00 N ATOM 648 CA SER A 45 28.001 19.617 2.600 1.00 0.00 C ATOM 649 C SER A 45 27.647 18.472 3.544 1.00 0.00 C ATOM 650 O SER A 45 27.763 18.599 4.762 1.00 0.00 O ATOM 651 CB SER A 45 29.498 19.919 2.684 1.00 0.00 C ATOM 652 OG SER A 45 29.995 20.388 1.443 1.00 0.00 O ATOM 0 H SER A 45 27.783 21.655 3.042 1.00 0.00 H new ATOM 0 HA SER A 45 27.756 19.314 1.582 1.00 0.00 H new ATOM 0 HB2 SER A 45 29.678 20.666 3.457 1.00 0.00 H new ATOM 0 HB3 SER A 45 30.038 19.019 2.978 1.00 0.00 H new ATOM 0 HG SER A 45 30.954 20.575 1.524 1.00 0.00 H new ATOM 658 N GLY A 46 27.216 17.352 2.972 1.00 0.00 N ATOM 659 CA GLY A 46 26.851 16.201 3.776 1.00 0.00 C ATOM 660 C GLY A 46 26.219 15.095 2.953 1.00 0.00 C ATOM 661 O GLY A 46 25.551 14.233 3.522 1.00 0.00 O ATOM 0 H GLY A 46 27.113 17.221 1.966 1.00 0.00 H new ATOM 0 HA2 GLY A 46 27.739 15.815 4.276 1.00 0.00 H new ATOM 0 HA3 GLY A 46 26.156 16.512 4.556 1.00 0.00 H new TER 665 GLY A 46 HETATM 666 ZN ZN A 181 3.482 -0.406 -0.488 1.00 0.00 ZN