USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 286 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 29 HIS HE2 : A 29 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -134:sc= 0.00771 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0105 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 74:sc= 0.0155 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.141 USER MOD Single : A 17 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0222) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc=-0.00134 USER MOD Single : A 23 ASN : amide:sc= -0.478 X(o=-0.48,f=-0.054) USER MOD Single : A 24 ASN : amide:sc= -3! C(o=-3!,f=-5.8!) USER MOD Single : A 28 GLN : amide:sc= -0.137 K(o=-0.14,f=-2.1!) USER MOD Single : A 30 GLN : amide:sc= -0.0895 K(o=-0.089,f=-1.9!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.0525 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.837 -19.282 -1.805 1.00 0.00 N ATOM 2 CA GLY A 1 -0.601 -19.430 -1.677 1.00 0.00 C ATOM 3 C GLY A 1 -1.361 -18.278 -2.303 1.00 0.00 C ATOM 4 O GLY A 1 -0.987 -17.784 -3.367 1.00 0.00 O ATOM 0 H1 GLY A 1 1.252 -20.182 -2.120 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.049 -18.540 -2.502 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.242 -19.018 -0.884 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.910 -20.363 -2.147 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.863 -19.503 -0.621 1.00 0.00 H new ATOM 8 N SER A 2 -2.432 -17.849 -1.643 1.00 0.00 N ATOM 9 CA SER A 2 -3.250 -16.752 -2.145 1.00 0.00 C ATOM 10 C SER A 2 -3.287 -15.600 -1.145 1.00 0.00 C ATOM 11 O SER A 2 -4.275 -15.410 -0.436 1.00 0.00 O ATOM 12 CB SER A 2 -4.672 -17.237 -2.433 1.00 0.00 C ATOM 13 OG SER A 2 -5.283 -16.456 -3.445 1.00 0.00 O ATOM 0 H SER A 2 -2.753 -18.245 -0.759 1.00 0.00 H new ATOM 0 HA SER A 2 -2.802 -16.393 -3.071 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.647 -18.282 -2.741 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.268 -17.187 -1.522 1.00 0.00 H new ATOM 0 HG SER A 2 -6.190 -16.787 -3.611 1.00 0.00 H new ATOM 19 N SER A 3 -2.202 -14.834 -1.093 1.00 0.00 N ATOM 20 CA SER A 3 -2.107 -13.704 -0.178 1.00 0.00 C ATOM 21 C SER A 3 -2.836 -14.000 1.129 1.00 0.00 C ATOM 22 O SER A 3 -3.526 -13.141 1.677 1.00 0.00 O ATOM 23 CB SER A 3 -2.688 -12.445 -0.825 1.00 0.00 C ATOM 24 OG SER A 3 -4.097 -12.538 -0.945 1.00 0.00 O ATOM 0 H SER A 3 -1.376 -14.976 -1.675 1.00 0.00 H new ATOM 0 HA SER A 3 -1.053 -13.536 0.044 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.428 -11.572 -0.227 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.245 -12.301 -1.810 1.00 0.00 H new ATOM 0 HG SER A 3 -4.445 -11.721 -1.360 1.00 0.00 H new ATOM 30 N GLY A 4 -2.677 -15.224 1.624 1.00 0.00 N ATOM 31 CA GLY A 4 -3.326 -15.614 2.862 1.00 0.00 C ATOM 32 C GLY A 4 -4.754 -16.077 2.648 1.00 0.00 C ATOM 33 O GLY A 4 -5.665 -15.649 3.356 1.00 0.00 O ATOM 0 H GLY A 4 -2.110 -15.952 1.190 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.754 -16.415 3.332 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.320 -14.771 3.553 1.00 0.00 H new ATOM 37 N SER A 5 -4.949 -16.952 1.667 1.00 0.00 N ATOM 38 CA SER A 5 -6.277 -17.470 1.358 1.00 0.00 C ATOM 39 C SER A 5 -7.334 -16.381 1.515 1.00 0.00 C ATOM 40 O SER A 5 -8.413 -16.621 2.057 1.00 0.00 O ATOM 41 CB SER A 5 -6.610 -18.655 2.267 1.00 0.00 C ATOM 42 OG SER A 5 -6.125 -19.869 1.720 1.00 0.00 O ATOM 0 H SER A 5 -4.205 -17.317 1.073 1.00 0.00 H new ATOM 0 HA SER A 5 -6.277 -17.806 0.321 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.172 -18.496 3.252 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.689 -18.720 2.405 1.00 0.00 H new ATOM 0 HG SER A 5 -6.349 -20.611 2.320 1.00 0.00 H new ATOM 48 N SER A 6 -7.016 -15.182 1.037 1.00 0.00 N ATOM 49 CA SER A 6 -7.936 -14.054 1.127 1.00 0.00 C ATOM 50 C SER A 6 -8.087 -13.367 -0.227 1.00 0.00 C ATOM 51 O SER A 6 -7.132 -13.272 -0.997 1.00 0.00 O ATOM 52 CB SER A 6 -7.443 -13.049 2.170 1.00 0.00 C ATOM 53 OG SER A 6 -7.909 -13.388 3.464 1.00 0.00 O ATOM 0 H SER A 6 -6.128 -14.967 0.583 1.00 0.00 H new ATOM 0 HA SER A 6 -8.911 -14.435 1.432 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.353 -13.023 2.168 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.787 -12.049 1.907 1.00 0.00 H new ATOM 0 HG SER A 6 -7.415 -14.166 3.796 1.00 0.00 H new ATOM 59 N GLY A 7 -9.295 -12.890 -0.510 1.00 0.00 N ATOM 60 CA GLY A 7 -9.551 -12.218 -1.770 1.00 0.00 C ATOM 61 C GLY A 7 -8.400 -11.327 -2.196 1.00 0.00 C ATOM 62 O GLY A 7 -7.619 -10.871 -1.362 1.00 0.00 O ATOM 0 H GLY A 7 -10.101 -12.957 0.111 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.736 -12.962 -2.544 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.457 -11.619 -1.681 1.00 0.00 H new ATOM 66 N GLU A 8 -8.295 -11.081 -3.499 1.00 0.00 N ATOM 67 CA GLU A 8 -7.229 -10.242 -4.033 1.00 0.00 C ATOM 68 C GLU A 8 -7.744 -8.838 -4.337 1.00 0.00 C ATOM 69 O GLU A 8 -8.714 -8.666 -5.076 1.00 0.00 O ATOM 70 CB GLU A 8 -6.643 -10.868 -5.300 1.00 0.00 C ATOM 71 CG GLU A 8 -7.690 -11.239 -6.336 1.00 0.00 C ATOM 72 CD GLU A 8 -8.374 -12.557 -6.029 1.00 0.00 C ATOM 73 OE1 GLU A 8 -7.778 -13.378 -5.301 1.00 0.00 O ATOM 74 OE2 GLU A 8 -9.504 -12.768 -6.517 1.00 0.00 O ATOM 0 H GLU A 8 -8.934 -11.450 -4.203 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.446 -10.168 -3.278 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.935 -10.170 -5.746 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.081 -11.761 -5.027 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.439 -10.449 -6.389 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.219 -11.298 -7.317 1.00 0.00 H new ATOM 81 N LYS A 9 -7.087 -7.836 -3.762 1.00 0.00 N ATOM 82 CA LYS A 9 -7.476 -6.446 -3.971 1.00 0.00 C ATOM 83 C LYS A 9 -7.009 -5.950 -5.336 1.00 0.00 C ATOM 84 O LYS A 9 -5.985 -6.383 -5.864 1.00 0.00 O ATOM 85 CB LYS A 9 -6.892 -5.561 -2.868 1.00 0.00 C ATOM 86 CG LYS A 9 -7.779 -5.456 -1.639 1.00 0.00 C ATOM 87 CD LYS A 9 -7.549 -6.616 -0.685 1.00 0.00 C ATOM 88 CE LYS A 9 -8.037 -6.288 0.718 1.00 0.00 C ATOM 89 NZ LYS A 9 -9.477 -6.624 0.898 1.00 0.00 N ATOM 0 H LYS A 9 -6.282 -7.961 -3.147 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.564 -6.390 -3.936 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.921 -5.957 -2.572 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.720 -4.562 -3.268 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.580 -4.516 -1.125 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.825 -5.437 -1.945 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.068 -7.501 -1.054 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.487 -6.859 -0.655 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.442 -6.838 1.447 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.884 -5.227 0.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.771 -6.386 1.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.048 -6.080 0.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.619 -7.641 0.733 1.00 0.00 H new ATOM 103 N PRO A 10 -7.776 -5.018 -5.922 1.00 0.00 N ATOM 104 CA PRO A 10 -7.459 -4.441 -7.232 1.00 0.00 C ATOM 105 C PRO A 10 -6.229 -3.541 -7.187 1.00 0.00 C ATOM 106 O PRO A 10 -5.598 -3.285 -8.212 1.00 0.00 O ATOM 107 CB PRO A 10 -8.708 -3.624 -7.570 1.00 0.00 C ATOM 108 CG PRO A 10 -9.311 -3.289 -6.250 1.00 0.00 C ATOM 109 CD PRO A 10 -9.011 -4.455 -5.350 1.00 0.00 C ATOM 0 HA PRO A 10 -7.222 -5.208 -7.969 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.453 -2.723 -8.128 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.400 -4.196 -8.187 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.887 -2.368 -5.850 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.386 -3.132 -6.340 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.868 -4.139 -4.317 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.823 -5.183 -5.351 1.00 0.00 H new ATOM 117 N TYR A 11 -5.893 -3.066 -5.993 1.00 0.00 N ATOM 118 CA TYR A 11 -4.739 -2.193 -5.815 1.00 0.00 C ATOM 119 C TYR A 11 -3.618 -2.915 -5.073 1.00 0.00 C ATOM 120 O TYR A 11 -3.828 -3.464 -3.992 1.00 0.00 O ATOM 121 CB TYR A 11 -5.141 -0.930 -5.050 1.00 0.00 C ATOM 122 CG TYR A 11 -6.305 -0.191 -5.671 1.00 0.00 C ATOM 123 CD1 TYR A 11 -6.121 0.634 -6.773 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.589 -0.318 -5.154 1.00 0.00 C ATOM 125 CE1 TYR A 11 -7.181 1.312 -7.343 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.655 0.355 -5.718 1.00 0.00 C ATOM 127 CZ TYR A 11 -8.446 1.169 -6.812 1.00 0.00 C ATOM 128 OH TYR A 11 -9.506 1.842 -7.376 1.00 0.00 O ATOM 0 H TYR A 11 -6.403 -3.271 -5.134 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.374 -1.911 -6.803 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.399 -1.202 -4.026 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.283 -0.260 -4.996 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.132 0.747 -7.192 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.756 -0.954 -4.297 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.020 1.950 -8.199 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.647 0.245 -5.305 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.327 1.631 -6.883 1.00 0.00 H new ATOM 138 N SER A 12 -2.427 -2.910 -5.664 1.00 0.00 N ATOM 139 CA SER A 12 -1.273 -3.566 -5.062 1.00 0.00 C ATOM 140 C SER A 12 -0.019 -2.713 -5.220 1.00 0.00 C ATOM 141 O SER A 12 0.034 -1.816 -6.063 1.00 0.00 O ATOM 142 CB SER A 12 -1.053 -4.940 -5.698 1.00 0.00 C ATOM 143 OG SER A 12 -1.967 -5.893 -5.183 1.00 0.00 O ATOM 0 H SER A 12 -2.237 -2.459 -6.559 1.00 0.00 H new ATOM 0 HA SER A 12 -1.472 -3.693 -3.998 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.170 -4.867 -6.779 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.032 -5.272 -5.510 1.00 0.00 H new ATOM 0 HG SER A 12 -1.807 -6.762 -5.606 1.00 0.00 H new ATOM 149 N CYS A 13 0.990 -2.998 -4.404 1.00 0.00 N ATOM 150 CA CYS A 13 2.246 -2.258 -4.451 1.00 0.00 C ATOM 151 C CYS A 13 3.346 -3.094 -5.098 1.00 0.00 C ATOM 152 O CYS A 13 3.595 -4.230 -4.695 1.00 0.00 O ATOM 153 CB CYS A 13 2.669 -1.841 -3.041 1.00 0.00 C ATOM 154 SG CYS A 13 4.049 -0.652 -3.001 1.00 0.00 S ATOM 0 H CYS A 13 0.963 -3.737 -3.701 1.00 0.00 H new ATOM 0 HA CYS A 13 2.090 -1.365 -5.056 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.811 -1.403 -2.530 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.954 -2.731 -2.480 1.00 0.00 H new ATOM 159 N ALA A 14 4.001 -2.523 -6.104 1.00 0.00 N ATOM 160 CA ALA A 14 5.076 -3.214 -6.805 1.00 0.00 C ATOM 161 C ALA A 14 6.420 -2.967 -6.129 1.00 0.00 C ATOM 162 O ALA A 14 7.468 -3.030 -6.771 1.00 0.00 O ATOM 163 CB ALA A 14 5.126 -2.772 -8.260 1.00 0.00 C ATOM 0 H ALA A 14 3.806 -1.584 -6.451 1.00 0.00 H new ATOM 0 HA ALA A 14 4.872 -4.284 -6.768 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.933 -3.296 -8.772 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.178 -3.006 -8.744 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.303 -1.698 -8.308 1.00 0.00 H new ATOM 169 N GLU A 15 6.381 -2.686 -4.830 1.00 0.00 N ATOM 170 CA GLU A 15 7.598 -2.428 -4.069 1.00 0.00 C ATOM 171 C GLU A 15 7.680 -3.342 -2.849 1.00 0.00 C ATOM 172 O GLU A 15 8.710 -3.968 -2.597 1.00 0.00 O ATOM 173 CB GLU A 15 7.649 -0.964 -3.627 1.00 0.00 C ATOM 174 CG GLU A 15 7.903 0.008 -4.767 1.00 0.00 C ATOM 175 CD GLU A 15 9.321 -0.073 -5.297 1.00 0.00 C ATOM 176 OE1 GLU A 15 10.242 0.406 -4.602 1.00 0.00 O ATOM 177 OE2 GLU A 15 9.511 -0.614 -6.406 1.00 0.00 O ATOM 0 H GLU A 15 5.521 -2.631 -4.284 1.00 0.00 H new ATOM 0 HA GLU A 15 8.451 -2.635 -4.715 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.706 -0.706 -3.144 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.433 -0.846 -2.879 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.204 -0.198 -5.578 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.704 1.024 -4.425 1.00 0.00 H new ATOM 184 N CYS A 16 6.588 -3.413 -2.096 1.00 0.00 N ATOM 185 CA CYS A 16 6.535 -4.249 -0.903 1.00 0.00 C ATOM 186 C CYS A 16 5.564 -5.410 -1.094 1.00 0.00 C ATOM 187 O CYS A 16 5.446 -6.284 -0.235 1.00 0.00 O ATOM 188 CB CYS A 16 6.117 -3.416 0.311 1.00 0.00 C ATOM 189 SG CYS A 16 4.416 -2.772 0.220 1.00 0.00 S ATOM 0 H CYS A 16 5.727 -2.901 -2.291 1.00 0.00 H new ATOM 0 HA CYS A 16 7.531 -4.656 -0.731 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.215 -4.027 1.209 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.806 -2.578 0.418 1.00 0.00 H new ATOM 194 N LYS A 17 4.870 -5.413 -2.228 1.00 0.00 N ATOM 195 CA LYS A 17 3.910 -6.466 -2.535 1.00 0.00 C ATOM 196 C LYS A 17 2.746 -6.447 -1.549 1.00 0.00 C ATOM 197 O LYS A 17 2.372 -7.481 -0.996 1.00 0.00 O ATOM 198 CB LYS A 17 4.595 -7.834 -2.505 1.00 0.00 C ATOM 199 CG LYS A 17 5.756 -7.955 -3.477 1.00 0.00 C ATOM 200 CD LYS A 17 5.282 -8.348 -4.866 1.00 0.00 C ATOM 201 CE LYS A 17 6.448 -8.720 -5.768 1.00 0.00 C ATOM 202 NZ LYS A 17 6.992 -10.068 -5.445 1.00 0.00 N ATOM 0 H LYS A 17 4.955 -4.697 -2.950 1.00 0.00 H new ATOM 0 HA LYS A 17 3.518 -6.284 -3.536 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.956 -8.028 -1.495 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.859 -8.605 -2.734 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.289 -7.006 -3.529 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.464 -8.698 -3.109 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.595 -9.191 -4.792 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.727 -7.522 -5.310 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.123 -8.699 -6.808 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.238 -7.976 -5.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.716 -10.327 -6.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.417 -10.052 -4.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.223 -10.767 -5.468 1.00 0.00 H new ATOM 216 N GLU A 18 2.178 -5.264 -1.334 1.00 0.00 N ATOM 217 CA GLU A 18 1.056 -5.112 -0.415 1.00 0.00 C ATOM 218 C GLU A 18 -0.265 -5.046 -1.175 1.00 0.00 C ATOM 219 O GLU A 18 -0.293 -5.127 -2.403 1.00 0.00 O ATOM 220 CB GLU A 18 1.232 -3.852 0.435 1.00 0.00 C ATOM 221 CG GLU A 18 1.987 -4.093 1.732 1.00 0.00 C ATOM 222 CD GLU A 18 1.077 -4.520 2.866 1.00 0.00 C ATOM 223 OE1 GLU A 18 0.724 -5.717 2.924 1.00 0.00 O ATOM 224 OE2 GLU A 18 0.717 -3.659 3.696 1.00 0.00 O ATOM 0 H GLU A 18 2.476 -4.398 -1.783 1.00 0.00 H new ATOM 0 HA GLU A 18 1.035 -5.983 0.240 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.762 -3.100 -0.150 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.250 -3.440 0.667 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.744 -4.860 1.570 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.513 -3.182 2.017 1.00 0.00 H new ATOM 231 N THR A 19 -1.360 -4.898 -0.435 1.00 0.00 N ATOM 232 CA THR A 19 -2.685 -4.823 -1.037 1.00 0.00 C ATOM 233 C THR A 19 -3.562 -3.809 -0.311 1.00 0.00 C ATOM 234 O THR A 19 -3.496 -3.679 0.912 1.00 0.00 O ATOM 235 CB THR A 19 -3.386 -6.194 -1.025 1.00 0.00 C ATOM 236 OG1 THR A 19 -3.248 -6.804 0.264 1.00 0.00 O ATOM 237 CG2 THR A 19 -2.803 -7.110 -2.090 1.00 0.00 C ATOM 0 H THR A 19 -1.355 -4.828 0.583 1.00 0.00 H new ATOM 0 HA THR A 19 -2.545 -4.504 -2.070 1.00 0.00 H new ATOM 0 HB THR A 19 -4.443 -6.038 -1.242 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.698 -7.675 0.264 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.314 -8.072 -2.062 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.936 -6.657 -3.072 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.740 -7.258 -1.900 1.00 0.00 H new ATOM 245 N PHE A 20 -4.384 -3.094 -1.071 1.00 0.00 N ATOM 246 CA PHE A 20 -5.275 -2.091 -0.499 1.00 0.00 C ATOM 247 C PHE A 20 -6.636 -2.115 -1.189 1.00 0.00 C ATOM 248 O PHE A 20 -6.731 -1.932 -2.403 1.00 0.00 O ATOM 249 CB PHE A 20 -4.654 -0.698 -0.620 1.00 0.00 C ATOM 250 CG PHE A 20 -3.221 -0.639 -0.174 1.00 0.00 C ATOM 251 CD1 PHE A 20 -2.207 -1.105 -0.995 1.00 0.00 C ATOM 252 CD2 PHE A 20 -2.888 -0.119 1.066 1.00 0.00 C ATOM 253 CE1 PHE A 20 -0.887 -1.054 -0.587 1.00 0.00 C ATOM 254 CE2 PHE A 20 -1.570 -0.064 1.479 1.00 0.00 C ATOM 255 CZ PHE A 20 -0.568 -0.531 0.651 1.00 0.00 C ATOM 0 H PHE A 20 -4.452 -3.190 -2.084 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.418 -2.327 0.555 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.717 -0.370 -1.658 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.240 0.005 -0.027 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.450 -1.513 -1.965 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.667 0.248 1.718 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.106 -1.423 -1.236 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.324 0.344 2.448 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.463 -0.487 0.971 1.00 0.00 H new ATOM 265 N SER A 21 -7.686 -2.342 -0.407 1.00 0.00 N ATOM 266 CA SER A 21 -9.041 -2.395 -0.942 1.00 0.00 C ATOM 267 C SER A 21 -9.357 -1.137 -1.746 1.00 0.00 C ATOM 268 O SER A 21 -9.952 -1.207 -2.821 1.00 0.00 O ATOM 269 CB SER A 21 -10.054 -2.557 0.192 1.00 0.00 C ATOM 270 OG SER A 21 -9.991 -1.465 1.093 1.00 0.00 O ATOM 0 H SER A 21 -7.624 -2.492 0.600 1.00 0.00 H new ATOM 0 HA SER A 21 -9.109 -3.257 -1.606 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.059 -2.633 -0.222 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.859 -3.486 0.728 1.00 0.00 H new ATOM 0 HG SER A 21 -10.650 -1.592 1.808 1.00 0.00 H new ATOM 276 N ASP A 22 -8.954 0.013 -1.216 1.00 0.00 N ATOM 277 CA ASP A 22 -9.193 1.287 -1.882 1.00 0.00 C ATOM 278 C ASP A 22 -7.905 1.831 -2.493 1.00 0.00 C ATOM 279 O ASP A 22 -6.808 1.407 -2.131 1.00 0.00 O ATOM 280 CB ASP A 22 -9.772 2.303 -0.896 1.00 0.00 C ATOM 281 CG ASP A 22 -11.089 1.845 -0.300 1.00 0.00 C ATOM 282 OD1 ASP A 22 -12.074 1.728 -1.059 1.00 0.00 O ATOM 283 OD2 ASP A 22 -11.135 1.605 0.925 1.00 0.00 O ATOM 0 H ASP A 22 -8.460 0.088 -0.327 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.913 1.120 -2.683 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -9.054 2.477 -0.094 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.918 3.256 -1.405 1.00 0.00 H new ATOM 288 N ASN A 23 -8.047 2.770 -3.422 1.00 0.00 N ATOM 289 CA ASN A 23 -6.894 3.370 -4.085 1.00 0.00 C ATOM 290 C ASN A 23 -6.210 4.384 -3.173 1.00 0.00 C ATOM 291 O ASN A 23 -5.001 4.318 -2.952 1.00 0.00 O ATOM 292 CB ASN A 23 -7.324 4.048 -5.387 1.00 0.00 C ATOM 293 CG ASN A 23 -6.248 4.957 -5.949 1.00 0.00 C ATOM 294 OD1 ASN A 23 -6.442 6.167 -6.068 1.00 0.00 O ATOM 295 ND2 ASN A 23 -5.106 4.376 -6.297 1.00 0.00 N ATOM 0 H ASN A 23 -8.948 3.132 -3.733 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.184 2.576 -4.314 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.574 3.286 -6.125 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.229 4.628 -5.209 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.345 4.936 -6.681 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -4.990 3.369 -6.181 1.00 0.00 H new ATOM 302 N ASN A 24 -6.992 5.321 -2.646 1.00 0.00 N ATOM 303 CA ASN A 24 -6.461 6.349 -1.758 1.00 0.00 C ATOM 304 C ASN A 24 -5.385 5.774 -0.842 1.00 0.00 C ATOM 305 O ASN A 24 -4.265 6.283 -0.788 1.00 0.00 O ATOM 306 CB ASN A 24 -7.587 6.959 -0.920 1.00 0.00 C ATOM 307 CG ASN A 24 -8.201 5.958 0.039 1.00 0.00 C ATOM 308 OD1 ASN A 24 -8.868 5.011 -0.378 1.00 0.00 O ATOM 309 ND2 ASN A 24 -7.979 6.164 1.332 1.00 0.00 N ATOM 0 H ASN A 24 -7.995 5.390 -2.818 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.011 7.128 -2.373 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.198 7.807 -0.356 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -8.361 7.345 -1.583 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -8.368 5.524 2.025 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.420 6.962 1.633 1.00 0.00 H new ATOM 316 N ARG A 25 -5.732 4.710 -0.125 1.00 0.00 N ATOM 317 CA ARG A 25 -4.797 4.066 0.789 1.00 0.00 C ATOM 318 C ARG A 25 -3.484 3.741 0.083 1.00 0.00 C ATOM 319 O ARG A 25 -2.401 3.981 0.619 1.00 0.00 O ATOM 320 CB ARG A 25 -5.410 2.787 1.363 1.00 0.00 C ATOM 321 CG ARG A 25 -6.274 3.024 2.590 1.00 0.00 C ATOM 322 CD ARG A 25 -6.871 1.726 3.110 1.00 0.00 C ATOM 323 NE ARG A 25 -5.884 0.916 3.820 1.00 0.00 N ATOM 324 CZ ARG A 25 -5.586 1.079 5.104 1.00 0.00 C ATOM 325 NH1 ARG A 25 -6.196 2.017 5.816 1.00 0.00 N ATOM 326 NH2 ARG A 25 -4.677 0.302 5.679 1.00 0.00 N ATOM 0 H ARG A 25 -6.654 4.276 -0.160 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.590 4.759 1.605 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.012 2.305 0.593 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.609 2.094 1.621 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.676 3.490 3.373 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.075 3.721 2.343 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.703 1.951 3.777 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.277 1.154 2.276 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.397 0.185 3.301 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.896 2.616 5.378 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.965 2.140 6.802 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.206 -0.421 5.135 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.449 0.428 6.665 1.00 0.00 H new ATOM 340 N LEU A 26 -3.586 3.193 -1.123 1.00 0.00 N ATOM 341 CA LEU A 26 -2.407 2.834 -1.904 1.00 0.00 C ATOM 342 C LEU A 26 -1.578 4.070 -2.237 1.00 0.00 C ATOM 343 O LEU A 26 -0.407 4.162 -1.869 1.00 0.00 O ATOM 344 CB LEU A 26 -2.822 2.121 -3.192 1.00 0.00 C ATOM 345 CG LEU A 26 -1.691 1.775 -4.161 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.884 0.596 -3.640 1.00 0.00 C ATOM 347 CD2 LEU A 26 -2.248 1.472 -5.544 1.00 0.00 C ATOM 0 H LEU A 26 -4.474 2.987 -1.582 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.795 2.160 -1.304 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.338 1.199 -2.923 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.543 2.749 -3.715 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.028 2.637 -4.239 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.084 0.364 -4.343 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.454 0.849 -2.671 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.535 -0.272 -3.533 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.429 1.228 -6.221 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.933 0.626 -5.483 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.782 2.345 -5.920 1.00 0.00 H new ATOM 359 N VAL A 27 -2.194 5.019 -2.934 1.00 0.00 N ATOM 360 CA VAL A 27 -1.513 6.252 -3.314 1.00 0.00 C ATOM 361 C VAL A 27 -0.751 6.845 -2.135 1.00 0.00 C ATOM 362 O VAL A 27 0.416 7.214 -2.261 1.00 0.00 O ATOM 363 CB VAL A 27 -2.508 7.300 -3.848 1.00 0.00 C ATOM 364 CG1 VAL A 27 -1.786 8.593 -4.194 1.00 0.00 C ATOM 365 CG2 VAL A 27 -3.255 6.757 -5.057 1.00 0.00 C ATOM 0 H VAL A 27 -3.163 4.958 -3.247 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.808 5.994 -4.105 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.236 7.516 -3.066 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.504 9.322 -4.570 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.301 8.989 -3.302 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.035 8.397 -4.959 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.954 7.510 -5.421 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.543 6.511 -5.845 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.805 5.860 -4.772 1.00 0.00 H new ATOM 375 N GLN A 28 -1.419 6.933 -0.989 1.00 0.00 N ATOM 376 CA GLN A 28 -0.804 7.481 0.214 1.00 0.00 C ATOM 377 C GLN A 28 0.297 6.561 0.730 1.00 0.00 C ATOM 378 O GLN A 28 1.222 7.005 1.411 1.00 0.00 O ATOM 379 CB GLN A 28 -1.859 7.693 1.300 1.00 0.00 C ATOM 380 CG GLN A 28 -2.948 8.678 0.907 1.00 0.00 C ATOM 381 CD GLN A 28 -4.255 8.424 1.633 1.00 0.00 C ATOM 382 OE1 GLN A 28 -4.387 7.451 2.376 1.00 0.00 O ATOM 383 NE2 GLN A 28 -5.230 9.300 1.421 1.00 0.00 N ATOM 0 H GLN A 28 -2.386 6.632 -0.869 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.358 8.442 -0.042 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.318 6.734 1.541 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.369 8.049 2.206 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.610 9.692 1.120 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.116 8.618 -0.168 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -5.077 10.092 0.797 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -6.132 9.181 1.882 1.00 0.00 H new ATOM 392 N HIS A 29 0.192 5.278 0.401 1.00 0.00 N ATOM 393 CA HIS A 29 1.179 4.295 0.832 1.00 0.00 C ATOM 394 C HIS A 29 2.373 4.272 -0.118 1.00 0.00 C ATOM 395 O HIS A 29 3.485 3.921 0.277 1.00 0.00 O ATOM 396 CB HIS A 29 0.547 2.905 0.909 1.00 0.00 C ATOM 397 CG HIS A 29 1.547 1.790 0.893 1.00 0.00 C ATOM 398 ND1 HIS A 29 1.917 1.095 2.026 1.00 0.00 N ATOM 399 CD2 HIS A 29 2.254 1.249 -0.126 1.00 0.00 C ATOM 400 CE1 HIS A 29 2.809 0.176 1.704 1.00 0.00 C ATOM 401 NE2 HIS A 29 3.031 0.248 0.404 1.00 0.00 N ATOM 0 H HIS A 29 -0.567 4.895 -0.163 1.00 0.00 H new ATOM 0 HA HIS A 29 1.531 4.581 1.823 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.048 2.835 1.820 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.138 2.780 0.071 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.558 1.265 2.965 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.215 1.548 -1.163 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.277 -0.517 2.387 1.00 0.00 H new ATOM 409 N GLN A 30 2.134 4.646 -1.370 1.00 0.00 N ATOM 410 CA GLN A 30 3.189 4.667 -2.376 1.00 0.00 C ATOM 411 C GLN A 30 4.295 5.643 -1.985 1.00 0.00 C ATOM 412 O GLN A 30 5.480 5.328 -2.087 1.00 0.00 O ATOM 413 CB GLN A 30 2.615 5.049 -3.741 1.00 0.00 C ATOM 414 CG GLN A 30 1.791 3.945 -4.385 1.00 0.00 C ATOM 415 CD GLN A 30 1.702 4.086 -5.891 1.00 0.00 C ATOM 416 OE1 GLN A 30 2.340 4.957 -6.484 1.00 0.00 O ATOM 417 NE2 GLN A 30 0.909 3.227 -6.521 1.00 0.00 N ATOM 0 H GLN A 30 1.219 4.939 -1.712 1.00 0.00 H new ATOM 0 HA GLN A 30 3.617 3.666 -2.437 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.993 5.937 -3.629 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.434 5.316 -4.409 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.231 2.978 -4.140 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.786 3.954 -3.963 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.399 2.521 -5.991 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.810 3.273 -7.535 1.00 0.00 H new ATOM 426 N LYS A 31 3.898 6.830 -1.538 1.00 0.00 N ATOM 427 CA LYS A 31 4.854 7.853 -1.131 1.00 0.00 C ATOM 428 C LYS A 31 5.588 7.436 0.140 1.00 0.00 C ATOM 429 O LYS A 31 6.780 7.700 0.294 1.00 0.00 O ATOM 430 CB LYS A 31 4.139 9.187 -0.906 1.00 0.00 C ATOM 431 CG LYS A 31 3.243 9.198 0.320 1.00 0.00 C ATOM 432 CD LYS A 31 2.603 10.560 0.531 1.00 0.00 C ATOM 433 CE LYS A 31 1.339 10.457 1.371 1.00 0.00 C ATOM 434 NZ LYS A 31 0.927 11.781 1.916 1.00 0.00 N ATOM 0 H LYS A 31 2.920 7.107 -1.448 1.00 0.00 H new ATOM 0 HA LYS A 31 5.586 7.971 -1.930 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.884 9.977 -0.808 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.540 9.421 -1.786 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.465 8.443 0.210 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.826 8.929 1.201 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.314 11.225 1.021 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.364 11.005 -0.435 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.532 10.047 0.764 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.505 9.761 2.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.062 11.669 2.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.687 12.161 2.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.744 12.438 1.131 1.00 0.00 H new ATOM 448 N MET A 32 4.868 6.784 1.047 1.00 0.00 N ATOM 449 CA MET A 32 5.453 6.329 2.303 1.00 0.00 C ATOM 450 C MET A 32 6.778 5.615 2.058 1.00 0.00 C ATOM 451 O MET A 32 7.601 5.484 2.966 1.00 0.00 O ATOM 452 CB MET A 32 4.484 5.396 3.033 1.00 0.00 C ATOM 453 CG MET A 32 3.342 6.124 3.721 1.00 0.00 C ATOM 454 SD MET A 32 3.882 7.053 5.169 1.00 0.00 S ATOM 455 CE MET A 32 3.506 8.728 4.656 1.00 0.00 C ATOM 0 H MET A 32 3.879 6.559 0.936 1.00 0.00 H new ATOM 0 HA MET A 32 5.642 7.204 2.925 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.072 4.683 2.319 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.037 4.820 3.775 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.871 6.805 3.012 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.583 5.401 4.020 1.00 0.00 H new ATOM 0 HE1 MET A 32 3.784 9.422 5.449 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.066 8.966 3.752 1.00 0.00 H new ATOM 0 HE3 MET A 32 2.438 8.816 4.455 1.00 0.00 H new ATOM 465 N HIS A 33 6.979 5.155 0.828 1.00 0.00 N ATOM 466 CA HIS A 33 8.206 4.454 0.465 1.00 0.00 C ATOM 467 C HIS A 33 9.312 5.443 0.110 1.00 0.00 C ATOM 468 O HIS A 33 10.286 5.090 -0.557 1.00 0.00 O ATOM 469 CB HIS A 33 7.951 3.512 -0.713 1.00 0.00 C ATOM 470 CG HIS A 33 7.304 2.221 -0.317 1.00 0.00 C ATOM 471 ND1 HIS A 33 7.811 1.393 0.662 1.00 0.00 N ATOM 472 CD2 HIS A 33 6.182 1.617 -0.774 1.00 0.00 C ATOM 473 CE1 HIS A 33 7.031 0.335 0.789 1.00 0.00 C ATOM 474 NE2 HIS A 33 6.034 0.447 -0.070 1.00 0.00 N ATOM 0 H HIS A 33 6.309 5.255 0.066 1.00 0.00 H new ATOM 0 HA HIS A 33 8.529 3.868 1.326 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.318 4.018 -1.442 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.898 3.298 -1.208 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.657 1.570 1.204 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.526 1.986 -1.548 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.183 -0.483 1.478 1.00 0.00 H new ATOM 482 N THR A 34 9.156 6.685 0.558 1.00 0.00 N ATOM 483 CA THR A 34 10.139 7.725 0.287 1.00 0.00 C ATOM 484 C THR A 34 11.203 7.775 1.378 1.00 0.00 C ATOM 485 O THR A 34 10.992 7.285 2.487 1.00 0.00 O ATOM 486 CB THR A 34 9.475 9.110 0.170 1.00 0.00 C ATOM 487 OG1 THR A 34 10.438 10.082 -0.250 1.00 0.00 O ATOM 488 CG2 THR A 34 8.867 9.532 1.499 1.00 0.00 C ATOM 0 H THR A 34 8.357 6.995 1.111 1.00 0.00 H new ATOM 0 HA THR A 34 10.609 7.474 -0.664 1.00 0.00 H new ATOM 0 HB THR A 34 8.679 9.045 -0.572 1.00 0.00 H new ATOM 0 HG1 THR A 34 10.007 10.959 -0.323 1.00 0.00 H new ATOM 0 HG21 THR A 34 8.404 10.513 1.392 1.00 0.00 H new ATOM 0 HG22 THR A 34 8.113 8.806 1.801 1.00 0.00 H new ATOM 0 HG23 THR A 34 9.648 9.580 2.258 1.00 0.00 H new ATOM 496 N VAL A 35 12.347 8.371 1.056 1.00 0.00 N ATOM 497 CA VAL A 35 13.443 8.486 2.010 1.00 0.00 C ATOM 498 C VAL A 35 13.843 9.943 2.213 1.00 0.00 C ATOM 499 O VAL A 35 15.028 10.280 2.206 1.00 0.00 O ATOM 500 CB VAL A 35 14.676 7.686 1.548 1.00 0.00 C ATOM 501 CG1 VAL A 35 15.350 8.376 0.372 1.00 0.00 C ATOM 502 CG2 VAL A 35 15.652 7.500 2.700 1.00 0.00 C ATOM 0 H VAL A 35 12.538 8.781 0.142 1.00 0.00 H new ATOM 0 HA VAL A 35 13.086 8.075 2.954 1.00 0.00 H new ATOM 0 HB VAL A 35 14.346 6.700 1.219 1.00 0.00 H new ATOM 0 HG11 VAL A 35 16.219 7.797 0.059 1.00 0.00 H new ATOM 0 HG12 VAL A 35 14.647 8.452 -0.457 1.00 0.00 H new ATOM 0 HG13 VAL A 35 15.668 9.375 0.670 1.00 0.00 H new ATOM 0 HG21 VAL A 35 16.517 6.933 2.356 1.00 0.00 H new ATOM 0 HG22 VAL A 35 15.978 8.475 3.062 1.00 0.00 H new ATOM 0 HG23 VAL A 35 15.161 6.958 3.509 1.00 0.00 H new ATOM 512 N LYS A 36 12.848 10.804 2.396 1.00 0.00 N ATOM 513 CA LYS A 36 13.095 12.226 2.603 1.00 0.00 C ATOM 514 C LYS A 36 13.110 12.564 4.090 1.00 0.00 C ATOM 515 O LYS A 36 12.060 12.670 4.724 1.00 0.00 O ATOM 516 CB LYS A 36 12.027 13.059 1.891 1.00 0.00 C ATOM 517 CG LYS A 36 12.504 14.444 1.487 1.00 0.00 C ATOM 518 CD LYS A 36 12.483 15.406 2.663 1.00 0.00 C ATOM 519 CE LYS A 36 13.547 16.484 2.521 1.00 0.00 C ATOM 520 NZ LYS A 36 13.848 17.141 3.823 1.00 0.00 N ATOM 0 H LYS A 36 11.862 10.542 2.405 1.00 0.00 H new ATOM 0 HA LYS A 36 14.072 12.465 2.184 1.00 0.00 H new ATOM 0 HB2 LYS A 36 11.695 12.524 1.001 1.00 0.00 H new ATOM 0 HB3 LYS A 36 11.161 13.159 2.545 1.00 0.00 H new ATOM 0 HG2 LYS A 36 13.516 14.379 1.087 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.870 14.830 0.689 1.00 0.00 H new ATOM 0 HD2 LYS A 36 11.500 15.871 2.736 1.00 0.00 H new ATOM 0 HD3 LYS A 36 12.644 14.854 3.589 1.00 0.00 H new ATOM 0 HE2 LYS A 36 14.459 16.044 2.117 1.00 0.00 H new ATOM 0 HE3 LYS A 36 13.211 17.234 1.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 14.577 17.869 3.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 12.984 17.583 4.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 14.193 16.430 4.499 1.00 0.00 H new ATOM 534 N SER A 37 14.308 12.735 4.642 1.00 0.00 N ATOM 535 CA SER A 37 14.460 13.059 6.055 1.00 0.00 C ATOM 536 C SER A 37 15.889 13.498 6.362 1.00 0.00 C ATOM 537 O SER A 37 16.777 13.394 5.516 1.00 0.00 O ATOM 538 CB SER A 37 14.088 11.853 6.920 1.00 0.00 C ATOM 539 OG SER A 37 15.022 10.799 6.754 1.00 0.00 O ATOM 0 H SER A 37 15.187 12.654 4.131 1.00 0.00 H new ATOM 0 HA SER A 37 13.787 13.885 6.287 1.00 0.00 H new ATOM 0 HB2 SER A 37 14.053 12.150 7.968 1.00 0.00 H new ATOM 0 HB3 SER A 37 13.090 11.504 6.654 1.00 0.00 H new ATOM 0 HG SER A 37 14.763 10.041 7.318 1.00 0.00 H new ATOM 545 N GLY A 38 16.102 13.989 7.579 1.00 0.00 N ATOM 546 CA GLY A 38 17.424 14.437 7.976 1.00 0.00 C ATOM 547 C GLY A 38 18.458 13.330 7.901 1.00 0.00 C ATOM 548 O GLY A 38 18.136 12.167 7.660 1.00 0.00 O ATOM 0 H GLY A 38 15.383 14.084 8.296 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.733 15.262 7.334 1.00 0.00 H new ATOM 0 HA3 GLY A 38 17.383 14.823 8.994 1.00 0.00 H new ATOM 552 N PRO A 39 19.733 13.691 8.110 1.00 0.00 N ATOM 553 CA PRO A 39 20.843 12.735 8.069 1.00 0.00 C ATOM 554 C PRO A 39 20.820 11.769 9.248 1.00 0.00 C ATOM 555 O PRO A 39 20.969 12.177 10.400 1.00 0.00 O ATOM 556 CB PRO A 39 22.084 13.629 8.133 1.00 0.00 C ATOM 557 CG PRO A 39 21.621 14.870 8.817 1.00 0.00 C ATOM 558 CD PRO A 39 20.188 15.061 8.403 1.00 0.00 C ATOM 0 HA PRO A 39 20.803 12.102 7.183 1.00 0.00 H new ATOM 0 HB2 PRO A 39 22.890 13.148 8.687 1.00 0.00 H new ATOM 0 HB3 PRO A 39 22.468 13.846 7.136 1.00 0.00 H new ATOM 0 HG2 PRO A 39 21.705 14.773 9.899 1.00 0.00 H new ATOM 0 HG3 PRO A 39 22.229 15.726 8.525 1.00 0.00 H new ATOM 0 HD2 PRO A 39 19.598 15.519 9.197 1.00 0.00 H new ATOM 0 HD3 PRO A 39 20.105 15.708 7.530 1.00 0.00 H new ATOM 566 N SER A 40 20.633 10.487 8.954 1.00 0.00 N ATOM 567 CA SER A 40 20.588 9.463 9.991 1.00 0.00 C ATOM 568 C SER A 40 19.930 10.001 11.258 1.00 0.00 C ATOM 569 O SER A 40 20.394 9.744 12.369 1.00 0.00 O ATOM 570 CB SER A 40 22.000 8.965 10.308 1.00 0.00 C ATOM 571 OG SER A 40 21.980 7.612 10.730 1.00 0.00 O ATOM 0 H SER A 40 20.510 10.132 8.006 1.00 0.00 H new ATOM 0 HA SER A 40 19.992 8.630 9.618 1.00 0.00 H new ATOM 0 HB2 SER A 40 22.631 9.065 9.425 1.00 0.00 H new ATOM 0 HB3 SER A 40 22.442 9.586 11.087 1.00 0.00 H new ATOM 0 HG SER A 40 22.894 7.317 10.925 1.00 0.00 H new ATOM 577 N SER A 41 18.846 10.750 11.081 1.00 0.00 N ATOM 578 CA SER A 41 18.126 11.329 12.209 1.00 0.00 C ATOM 579 C SER A 41 16.708 10.770 12.293 1.00 0.00 C ATOM 580 O SER A 41 15.752 11.405 11.850 1.00 0.00 O ATOM 581 CB SER A 41 18.078 12.853 12.083 1.00 0.00 C ATOM 582 OG SER A 41 17.992 13.468 13.357 1.00 0.00 O ATOM 0 H SER A 41 18.448 10.970 10.168 1.00 0.00 H new ATOM 0 HA SER A 41 18.658 11.063 13.123 1.00 0.00 H new ATOM 0 HB2 SER A 41 18.969 13.206 11.565 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.220 13.144 11.477 1.00 0.00 H new ATOM 0 HG SER A 41 17.964 14.442 13.249 1.00 0.00 H new ATOM 588 N GLY A 42 16.582 9.576 12.864 1.00 0.00 N ATOM 589 CA GLY A 42 15.279 8.951 12.996 1.00 0.00 C ATOM 590 C GLY A 42 15.152 7.695 12.158 1.00 0.00 C ATOM 591 O GLY A 42 16.172 7.120 11.781 1.00 0.00 O ATOM 0 H GLY A 42 17.359 9.031 13.237 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.102 8.705 14.043 1.00 0.00 H new ATOM 0 HA3 GLY A 42 14.507 9.661 12.700 1.00 0.00 H new TER 595 GLY A 42 HETATM 596 ZN ZN A 201 4.582 -0.669 -0.675 1.00 0.00 ZN