USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 303 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 34 HIS HE2 : A 34 HIS NE2 : A 78 ZNZN :(H bumps) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0125 USER MOD Single : A 7 SER OG : rot -50:sc= 0.879 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -145:sc= -0.327 (180deg=-1.11!) USER MOD Single : A 12 THR OG1 : rot -26:sc= 0.753! USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 120:sc= 0.567 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 4:sc= 0.941 USER MOD Single : A 26 TYR OH : rot 120:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -1.05 K(o=-1.1,f=-0.28) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 ASN : amide:sc= -0.164 K(o=-0.16,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 4 71.353 -21.017 -10.925 1.00 0.00 N ATOM 2 CA MET A 4 71.517 -20.095 -12.080 1.00 0.00 C ATOM 3 C MET A 4 70.249 -19.284 -12.327 1.00 0.00 C ATOM 4 O MET A 4 70.294 -18.215 -12.938 1.00 0.00 O ATOM 5 CB MET A 4 71.861 -20.921 -13.320 1.00 0.00 C ATOM 6 CG MET A 4 73.138 -21.731 -13.179 1.00 0.00 C ATOM 7 SD MET A 4 74.089 -21.794 -14.710 1.00 0.00 S ATOM 8 CE MET A 4 75.185 -23.168 -14.372 1.00 0.00 C ATOM 0 HA MET A 4 72.320 -19.391 -11.860 1.00 0.00 H new ATOM 0 HB2 MET A 4 71.034 -21.598 -13.536 1.00 0.00 H new ATOM 0 HB3 MET A 4 71.958 -20.253 -14.176 1.00 0.00 H new ATOM 0 HG2 MET A 4 73.754 -21.298 -12.390 1.00 0.00 H new ATOM 0 HG3 MET A 4 72.888 -22.745 -12.868 1.00 0.00 H new ATOM 0 HE1 MET A 4 75.838 -23.332 -15.229 1.00 0.00 H new ATOM 0 HE2 MET A 4 75.789 -22.944 -13.493 1.00 0.00 H new ATOM 0 HE3 MET A 4 74.596 -24.066 -14.188 1.00 0.00 H new ATOM 18 N THR A 5 69.118 -19.801 -11.855 1.00 0.00 N ATOM 19 CA THR A 5 67.839 -19.127 -12.030 1.00 0.00 C ATOM 20 C THR A 5 67.619 -18.087 -10.936 1.00 0.00 C ATOM 21 O THR A 5 67.917 -18.328 -9.765 1.00 0.00 O ATOM 22 CB THR A 5 66.693 -20.142 -12.024 1.00 0.00 C ATOM 23 OG1 THR A 5 65.435 -19.491 -12.091 1.00 0.00 O ATOM 24 CG2 THR A 5 66.686 -21.024 -10.795 1.00 0.00 C ATOM 0 H THR A 5 69.063 -20.685 -11.349 1.00 0.00 H new ATOM 0 HA THR A 5 67.856 -18.618 -12.994 1.00 0.00 H new ATOM 0 HB THR A 5 66.858 -20.765 -12.903 1.00 0.00 H new ATOM 0 HG1 THR A 5 64.720 -20.161 -12.088 1.00 0.00 H new ATOM 0 HG21 THR A 5 65.850 -21.721 -10.852 1.00 0.00 H new ATOM 0 HG22 THR A 5 67.621 -21.582 -10.743 1.00 0.00 H new ATOM 0 HG23 THR A 5 66.582 -20.405 -9.904 1.00 0.00 H new ATOM 32 N THR A 6 67.097 -16.927 -11.328 1.00 0.00 N ATOM 33 CA THR A 6 66.837 -15.847 -10.381 1.00 0.00 C ATOM 34 C THR A 6 65.339 -15.662 -10.154 1.00 0.00 C ATOM 35 O THR A 6 64.912 -15.274 -9.068 1.00 0.00 O ATOM 36 CB THR A 6 67.453 -14.545 -10.894 1.00 0.00 C ATOM 37 OG1 THR A 6 67.398 -14.484 -12.308 1.00 0.00 O ATOM 38 CG2 THR A 6 68.899 -14.367 -10.485 1.00 0.00 C ATOM 0 H THR A 6 66.846 -16.712 -12.293 1.00 0.00 H new ATOM 0 HA THR A 6 67.294 -16.113 -9.428 1.00 0.00 H new ATOM 0 HB THR A 6 66.861 -13.749 -10.442 1.00 0.00 H new ATOM 0 HG1 THR A 6 67.796 -13.643 -12.615 1.00 0.00 H new ATOM 0 HG21 THR A 6 69.276 -13.424 -10.881 1.00 0.00 H new ATOM 0 HG22 THR A 6 68.971 -14.358 -9.397 1.00 0.00 H new ATOM 0 HG23 THR A 6 69.493 -15.190 -10.882 1.00 0.00 H new ATOM 46 N SER A 7 64.550 -15.946 -11.187 1.00 0.00 N ATOM 47 CA SER A 7 63.099 -15.812 -11.103 1.00 0.00 C ATOM 48 C SER A 7 62.694 -14.351 -10.923 1.00 0.00 C ATOM 49 O SER A 7 61.721 -14.048 -10.231 1.00 0.00 O ATOM 50 CB SER A 7 62.549 -16.661 -9.953 1.00 0.00 C ATOM 51 OG SER A 7 62.555 -15.941 -8.732 1.00 0.00 O ATOM 0 H SER A 7 64.891 -16.270 -12.092 1.00 0.00 H new ATOM 0 HA SER A 7 62.672 -16.171 -12.040 1.00 0.00 H new ATOM 0 HB2 SER A 7 61.532 -16.978 -10.186 1.00 0.00 H new ATOM 0 HB3 SER A 7 63.148 -17.565 -9.847 1.00 0.00 H new ATOM 0 HG SER A 7 63.437 -15.538 -8.594 1.00 0.00 H new ATOM 57 N SER A 8 63.444 -13.448 -11.547 1.00 0.00 N ATOM 58 CA SER A 8 63.161 -12.021 -11.455 1.00 0.00 C ATOM 59 C SER A 8 63.230 -11.546 -10.006 1.00 0.00 C ATOM 60 O SER A 8 62.208 -11.238 -9.393 1.00 0.00 O ATOM 61 CB SER A 8 61.779 -11.722 -12.041 1.00 0.00 C ATOM 62 OG SER A 8 61.597 -12.385 -13.280 1.00 0.00 O ATOM 0 H SER A 8 64.253 -13.680 -12.123 1.00 0.00 H new ATOM 0 HA SER A 8 63.916 -11.483 -12.028 1.00 0.00 H new ATOM 0 HB2 SER A 8 61.007 -12.037 -11.339 1.00 0.00 H new ATOM 0 HB3 SER A 8 61.664 -10.647 -12.180 1.00 0.00 H new ATOM 0 HG SER A 8 60.706 -12.180 -13.633 1.00 0.00 H new ATOM 68 N ARG A 9 64.443 -11.492 -9.466 1.00 0.00 N ATOM 69 CA ARG A 9 64.650 -11.058 -8.089 1.00 0.00 C ATOM 70 C ARG A 9 64.596 -9.541 -7.982 1.00 0.00 C ATOM 71 O ARG A 9 64.881 -8.826 -8.944 1.00 0.00 O ATOM 72 CB ARG A 9 65.997 -11.572 -7.571 1.00 0.00 C ATOM 73 CG ARG A 9 66.309 -11.155 -6.142 1.00 0.00 C ATOM 74 CD ARG A 9 65.366 -11.807 -5.145 1.00 0.00 C ATOM 75 NE ARG A 9 66.064 -12.726 -4.247 1.00 0.00 N ATOM 76 CZ ARG A 9 66.838 -12.333 -3.238 1.00 0.00 C ATOM 77 NH1 ARG A 9 67.027 -11.041 -3.002 1.00 0.00 N ATOM 78 NH2 ARG A 9 67.425 -13.235 -2.463 1.00 0.00 N ATOM 0 H ARG A 9 65.298 -11.744 -9.961 1.00 0.00 H new ATOM 0 HA ARG A 9 63.849 -11.473 -7.478 1.00 0.00 H new ATOM 0 HB2 ARG A 9 66.007 -12.660 -7.632 1.00 0.00 H new ATOM 0 HB3 ARG A 9 66.789 -11.209 -8.226 1.00 0.00 H new ATOM 0 HG2 ARG A 9 67.337 -11.426 -5.901 1.00 0.00 H new ATOM 0 HG3 ARG A 9 66.236 -10.071 -6.056 1.00 0.00 H new ATOM 0 HD2 ARG A 9 64.869 -11.034 -4.558 1.00 0.00 H new ATOM 0 HD3 ARG A 9 64.588 -12.348 -5.683 1.00 0.00 H new ATOM 0 HE ARG A 9 65.951 -13.728 -4.403 1.00 0.00 H new ATOM 0 HH11 ARG A 9 66.578 -10.343 -3.595 1.00 0.00 H new ATOM 0 HH12 ARG A 9 67.621 -10.746 -2.227 1.00 0.00 H new ATOM 0 HH21 ARG A 9 67.283 -14.229 -2.640 1.00 0.00 H new ATOM 0 HH22 ARG A 9 68.018 -12.934 -1.690 1.00 0.00 H new ATOM 92 N TYR A 10 64.231 -9.056 -6.799 1.00 0.00 N ATOM 93 CA TYR A 10 64.138 -7.634 -6.549 1.00 0.00 C ATOM 94 C TYR A 10 65.525 -7.024 -6.436 1.00 0.00 C ATOM 95 O TYR A 10 66.515 -7.630 -6.846 1.00 0.00 O ATOM 96 CB TYR A 10 63.335 -7.407 -5.273 1.00 0.00 C ATOM 97 CG TYR A 10 61.864 -7.233 -5.525 1.00 0.00 C ATOM 98 CD1 TYR A 10 61.190 -8.154 -6.304 1.00 0.00 C ATOM 99 CD2 TYR A 10 61.154 -6.158 -5.000 1.00 0.00 C ATOM 100 CE1 TYR A 10 59.840 -8.018 -6.560 1.00 0.00 C ATOM 101 CE2 TYR A 10 59.803 -6.015 -5.252 1.00 0.00 C ATOM 102 CZ TYR A 10 59.151 -6.948 -6.033 1.00 0.00 C ATOM 103 OH TYR A 10 57.806 -6.809 -6.284 1.00 0.00 O ATOM 0 H TYR A 10 63.994 -9.639 -5.996 1.00 0.00 H new ATOM 0 HA TYR A 10 63.630 -7.147 -7.381 1.00 0.00 H new ATOM 0 HB2 TYR A 10 63.485 -8.252 -4.601 1.00 0.00 H new ATOM 0 HB3 TYR A 10 63.717 -6.523 -4.763 1.00 0.00 H new ATOM 0 HD1 TYR A 10 61.728 -8.994 -6.719 1.00 0.00 H new ATOM 0 HD2 TYR A 10 61.664 -5.428 -4.389 1.00 0.00 H new ATOM 0 HE1 TYR A 10 59.327 -8.747 -7.170 1.00 0.00 H new ATOM 0 HE2 TYR A 10 59.260 -5.177 -4.840 1.00 0.00 H new ATOM 0 HH TYR A 10 57.472 -6.003 -5.838 1.00 0.00 H new ATOM 113 N LYS A 11 65.594 -5.821 -5.898 1.00 0.00 N ATOM 114 CA LYS A 11 66.855 -5.132 -5.755 1.00 0.00 C ATOM 115 C LYS A 11 67.721 -5.806 -4.704 1.00 0.00 C ATOM 116 O LYS A 11 67.454 -6.934 -4.289 1.00 0.00 O ATOM 117 CB LYS A 11 66.624 -3.658 -5.415 1.00 0.00 C ATOM 118 CG LYS A 11 65.357 -3.091 -6.036 1.00 0.00 C ATOM 119 CD LYS A 11 65.388 -1.574 -6.094 1.00 0.00 C ATOM 120 CE LYS A 11 65.043 -1.062 -7.483 1.00 0.00 C ATOM 121 NZ LYS A 11 65.907 -1.676 -8.528 1.00 0.00 N ATOM 0 H LYS A 11 64.786 -5.302 -5.553 1.00 0.00 H new ATOM 0 HA LYS A 11 67.385 -5.182 -6.706 1.00 0.00 H new ATOM 0 HB2 LYS A 11 66.572 -3.546 -4.332 1.00 0.00 H new ATOM 0 HB3 LYS A 11 67.480 -3.075 -5.755 1.00 0.00 H new ATOM 0 HG2 LYS A 11 65.235 -3.491 -7.043 1.00 0.00 H new ATOM 0 HG3 LYS A 11 64.492 -3.415 -5.457 1.00 0.00 H new ATOM 0 HD2 LYS A 11 64.683 -1.167 -5.370 1.00 0.00 H new ATOM 0 HD3 LYS A 11 66.378 -1.218 -5.810 1.00 0.00 H new ATOM 0 HE2 LYS A 11 63.998 -1.280 -7.702 1.00 0.00 H new ATOM 0 HE3 LYS A 11 65.155 0.022 -7.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 66.098 -0.978 -9.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 66.805 -1.980 -8.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 65.423 -2.499 -8.939 1.00 0.00 H new ATOM 135 N THR A 12 68.769 -5.116 -4.295 1.00 0.00 N ATOM 136 CA THR A 12 69.699 -5.650 -3.304 1.00 0.00 C ATOM 137 C THR A 12 69.810 -4.759 -2.069 1.00 0.00 C ATOM 138 O THR A 12 70.524 -5.091 -1.124 1.00 0.00 O ATOM 139 CB THR A 12 71.079 -5.809 -3.939 1.00 0.00 C ATOM 140 OG1 THR A 12 72.021 -6.271 -2.990 1.00 0.00 O ATOM 141 CG2 THR A 12 71.616 -4.524 -4.532 1.00 0.00 C ATOM 0 H THR A 12 69.002 -4.182 -4.632 1.00 0.00 H new ATOM 0 HA THR A 12 69.312 -6.615 -2.978 1.00 0.00 H new ATOM 0 HB THR A 12 70.944 -6.533 -4.742 1.00 0.00 H new ATOM 0 HG1 THR A 12 71.734 -6.010 -2.090 1.00 0.00 H new ATOM 0 HG21 THR A 12 72.599 -4.707 -4.966 1.00 0.00 H new ATOM 0 HG22 THR A 12 70.937 -4.169 -5.307 1.00 0.00 H new ATOM 0 HG23 THR A 12 71.700 -3.769 -3.750 1.00 0.00 H new ATOM 149 N GLU A 13 69.136 -3.617 -2.092 1.00 0.00 N ATOM 150 CA GLU A 13 69.207 -2.681 -0.995 1.00 0.00 C ATOM 151 C GLU A 13 68.312 -3.060 0.192 1.00 0.00 C ATOM 152 O GLU A 13 67.780 -4.165 0.251 1.00 0.00 O ATOM 153 CB GLU A 13 68.879 -1.283 -1.501 1.00 0.00 C ATOM 154 CG GLU A 13 70.103 -0.409 -1.716 1.00 0.00 C ATOM 155 CD GLU A 13 69.995 0.481 -2.941 1.00 0.00 C ATOM 156 OE1 GLU A 13 69.353 1.547 -2.845 1.00 0.00 O ATOM 157 OE2 GLU A 13 70.557 0.112 -3.992 1.00 0.00 O ATOM 0 H GLU A 13 68.535 -3.323 -2.862 1.00 0.00 H new ATOM 0 HA GLU A 13 70.227 -2.709 -0.612 1.00 0.00 H new ATOM 0 HB2 GLU A 13 68.332 -1.365 -2.440 1.00 0.00 H new ATOM 0 HB3 GLU A 13 68.215 -0.794 -0.788 1.00 0.00 H new ATOM 0 HG2 GLU A 13 70.256 0.214 -0.835 1.00 0.00 H new ATOM 0 HG3 GLU A 13 70.983 -1.045 -1.813 1.00 0.00 H new ATOM 164 N LEU A 14 68.181 -2.137 1.153 1.00 0.00 N ATOM 165 CA LEU A 14 67.376 -2.366 2.352 1.00 0.00 C ATOM 166 C LEU A 14 67.108 -1.069 3.115 1.00 0.00 C ATOM 167 O LEU A 14 67.951 -0.177 3.175 1.00 0.00 O ATOM 168 CB LEU A 14 68.040 -3.379 3.303 1.00 0.00 C ATOM 169 CG LEU A 14 69.575 -3.345 3.431 1.00 0.00 C ATOM 170 CD1 LEU A 14 70.224 -4.340 2.485 1.00 0.00 C ATOM 171 CD2 LEU A 14 70.128 -1.944 3.214 1.00 0.00 C ATOM 0 H LEU A 14 68.627 -1.220 1.120 1.00 0.00 H new ATOM 0 HA LEU A 14 66.428 -2.775 2.003 1.00 0.00 H new ATOM 0 HB2 LEU A 14 67.618 -3.232 4.297 1.00 0.00 H new ATOM 0 HB3 LEU A 14 67.753 -4.380 2.980 1.00 0.00 H new ATOM 0 HG LEU A 14 69.822 -3.638 4.451 1.00 0.00 H new ATOM 0 HD11 LEU A 14 71.307 -4.295 2.596 1.00 0.00 H new ATOM 0 HD12 LEU A 14 69.877 -5.346 2.721 1.00 0.00 H new ATOM 0 HD13 LEU A 14 69.954 -4.095 1.458 1.00 0.00 H new ATOM 0 HD21 LEU A 14 71.213 -1.962 3.312 1.00 0.00 H new ATOM 0 HD22 LEU A 14 69.860 -1.598 2.216 1.00 0.00 H new ATOM 0 HD23 LEU A 14 69.707 -1.268 3.958 1.00 0.00 H new ATOM 183 N CYS A 15 65.917 -0.986 3.703 1.00 0.00 N ATOM 184 CA CYS A 15 65.503 0.173 4.478 1.00 0.00 C ATOM 185 C CYS A 15 66.285 0.215 5.794 1.00 0.00 C ATOM 186 O CYS A 15 65.811 -0.281 6.817 1.00 0.00 O ATOM 187 CB CYS A 15 63.979 0.087 4.741 1.00 0.00 C ATOM 188 SG CYS A 15 63.185 1.569 5.481 1.00 0.00 S ATOM 0 H CYS A 15 65.214 -1.723 3.653 1.00 0.00 H new ATOM 0 HA CYS A 15 65.713 1.090 3.927 1.00 0.00 H new ATOM 0 HB2 CYS A 15 63.482 -0.129 3.795 1.00 0.00 H new ATOM 0 HB3 CYS A 15 63.795 -0.762 5.399 1.00 0.00 H new ATOM 193 N ARG A 16 67.493 0.791 5.766 1.00 0.00 N ATOM 194 CA ARG A 16 68.331 0.853 6.946 1.00 0.00 C ATOM 195 C ARG A 16 67.905 1.978 7.895 1.00 0.00 C ATOM 196 O ARG A 16 66.955 1.822 8.662 1.00 0.00 O ATOM 197 CB ARG A 16 69.797 1.002 6.524 1.00 0.00 C ATOM 198 CG ARG A 16 70.515 -0.331 6.431 1.00 0.00 C ATOM 199 CD ARG A 16 72.022 -0.158 6.364 1.00 0.00 C ATOM 200 NE ARG A 16 72.595 0.175 7.665 1.00 0.00 N ATOM 201 CZ ARG A 16 73.695 -0.385 8.162 1.00 0.00 C ATOM 202 NH1 ARG A 16 74.350 -1.317 7.477 1.00 0.00 N ATOM 203 NH2 ARG A 16 74.147 -0.009 9.349 1.00 0.00 N ATOM 0 H ARG A 16 67.902 1.217 4.935 1.00 0.00 H new ATOM 0 HA ARG A 16 68.213 -0.078 7.501 1.00 0.00 H new ATOM 0 HB2 ARG A 16 69.844 1.504 5.558 1.00 0.00 H new ATOM 0 HB3 ARG A 16 70.314 1.640 7.240 1.00 0.00 H new ATOM 0 HG2 ARG A 16 70.258 -0.943 7.295 1.00 0.00 H new ATOM 0 HG3 ARG A 16 70.171 -0.868 5.547 1.00 0.00 H new ATOM 0 HD2 ARG A 16 72.476 -1.077 5.993 1.00 0.00 H new ATOM 0 HD3 ARG A 16 72.265 0.628 5.649 1.00 0.00 H new ATOM 0 HE ARG A 16 72.122 0.882 8.229 1.00 0.00 H new ATOM 0 HH11 ARG A 16 74.010 -1.610 6.561 1.00 0.00 H new ATOM 0 HH12 ARG A 16 75.192 -1.740 7.868 1.00 0.00 H new ATOM 0 HH21 ARG A 16 73.652 0.708 9.879 1.00 0.00 H new ATOM 0 HH22 ARG A 16 74.990 -0.436 9.733 1.00 0.00 H new ATOM 217 N THR A 17 68.612 3.106 7.847 1.00 0.00 N ATOM 218 CA THR A 17 68.299 4.245 8.703 1.00 0.00 C ATOM 219 C THR A 17 67.003 4.913 8.255 1.00 0.00 C ATOM 220 O THR A 17 66.366 5.651 9.006 1.00 0.00 O ATOM 221 CB THR A 17 69.450 5.256 8.689 1.00 0.00 C ATOM 222 OG1 THR A 17 69.247 6.272 9.659 1.00 0.00 O ATOM 223 CG2 THR A 17 69.653 5.934 7.352 1.00 0.00 C ATOM 0 H THR A 17 69.406 3.254 7.223 1.00 0.00 H new ATOM 0 HA THR A 17 68.166 3.882 9.722 1.00 0.00 H new ATOM 0 HB THR A 17 70.339 4.666 8.913 1.00 0.00 H new ATOM 0 HG1 THR A 17 69.995 6.904 9.632 1.00 0.00 H new ATOM 0 HG21 THR A 17 70.485 6.635 7.422 1.00 0.00 H new ATOM 0 HG22 THR A 17 69.874 5.183 6.593 1.00 0.00 H new ATOM 0 HG23 THR A 17 68.747 6.473 7.076 1.00 0.00 H new ATOM 231 N TYR A 18 66.632 4.629 7.019 1.00 0.00 N ATOM 232 CA TYR A 18 65.444 5.158 6.394 1.00 0.00 C ATOM 233 C TYR A 18 64.194 4.902 7.235 1.00 0.00 C ATOM 234 O TYR A 18 63.382 5.803 7.452 1.00 0.00 O ATOM 235 CB TYR A 18 65.322 4.479 5.042 1.00 0.00 C ATOM 236 CG TYR A 18 66.297 5.000 4.004 1.00 0.00 C ATOM 237 CD1 TYR A 18 67.634 5.210 4.305 1.00 0.00 C ATOM 238 CD2 TYR A 18 65.867 5.330 2.736 1.00 0.00 C ATOM 239 CE1 TYR A 18 68.511 5.721 3.372 1.00 0.00 C ATOM 240 CE2 TYR A 18 66.731 5.852 1.796 1.00 0.00 C ATOM 241 CZ TYR A 18 68.054 6.045 2.119 1.00 0.00 C ATOM 242 OH TYR A 18 68.920 6.565 1.186 1.00 0.00 O ATOM 0 H TYR A 18 67.166 4.008 6.411 1.00 0.00 H new ATOM 0 HA TYR A 18 65.527 6.240 6.292 1.00 0.00 H new ATOM 0 HB2 TYR A 18 65.479 3.408 5.169 1.00 0.00 H new ATOM 0 HB3 TYR A 18 64.306 4.611 4.670 1.00 0.00 H new ATOM 0 HD1 TYR A 18 67.997 4.968 5.293 1.00 0.00 H new ATOM 0 HD2 TYR A 18 64.831 5.176 2.473 1.00 0.00 H new ATOM 0 HE1 TYR A 18 69.551 5.865 3.625 1.00 0.00 H new ATOM 0 HE2 TYR A 18 66.370 6.108 0.811 1.00 0.00 H new ATOM 0 HH TYR A 18 68.956 5.972 0.407 1.00 0.00 H new ATOM 252 N SER A 19 64.035 3.659 7.689 1.00 0.00 N ATOM 253 CA SER A 19 62.880 3.263 8.490 1.00 0.00 C ATOM 254 C SER A 19 62.594 4.263 9.599 1.00 0.00 C ATOM 255 O SER A 19 61.440 4.537 9.928 1.00 0.00 O ATOM 256 CB SER A 19 63.102 1.871 9.083 1.00 0.00 C ATOM 257 OG SER A 19 61.950 1.060 8.927 1.00 0.00 O ATOM 0 H SER A 19 64.698 2.904 7.513 1.00 0.00 H new ATOM 0 HA SER A 19 62.012 3.241 7.830 1.00 0.00 H new ATOM 0 HB2 SER A 19 63.953 1.396 8.595 1.00 0.00 H new ATOM 0 HB3 SER A 19 63.349 1.958 10.141 1.00 0.00 H new ATOM 0 HG SER A 19 62.118 0.175 9.313 1.00 0.00 H new ATOM 263 N GLU A 20 63.652 4.799 10.163 1.00 0.00 N ATOM 264 CA GLU A 20 63.535 5.774 11.237 1.00 0.00 C ATOM 265 C GLU A 20 62.932 7.079 10.725 1.00 0.00 C ATOM 266 O GLU A 20 62.136 7.714 11.414 1.00 0.00 O ATOM 267 CB GLU A 20 64.901 6.030 11.874 1.00 0.00 C ATOM 268 CG GLU A 20 64.890 5.903 13.386 1.00 0.00 C ATOM 269 CD GLU A 20 66.235 5.482 13.947 1.00 0.00 C ATOM 270 OE1 GLU A 20 66.516 4.266 13.963 1.00 0.00 O ATOM 271 OE2 GLU A 20 67.006 6.370 14.368 1.00 0.00 O ATOM 0 H GLU A 20 64.612 4.578 9.898 1.00 0.00 H new ATOM 0 HA GLU A 20 62.867 5.367 11.996 1.00 0.00 H new ATOM 0 HB2 GLU A 20 65.624 5.326 11.462 1.00 0.00 H new ATOM 0 HB3 GLU A 20 65.239 7.030 11.603 1.00 0.00 H new ATOM 0 HG2 GLU A 20 64.601 6.858 13.825 1.00 0.00 H new ATOM 0 HG3 GLU A 20 64.134 5.175 13.680 1.00 0.00 H new ATOM 278 N SER A 21 63.322 7.460 9.506 1.00 0.00 N ATOM 279 CA SER A 21 62.832 8.688 8.852 1.00 0.00 C ATOM 280 C SER A 21 63.872 9.272 7.891 1.00 0.00 C ATOM 281 O SER A 21 63.631 10.302 7.261 1.00 0.00 O ATOM 282 CB SER A 21 62.452 9.758 9.884 1.00 0.00 C ATOM 283 OG SER A 21 62.250 11.016 9.265 1.00 0.00 O ATOM 0 H SER A 21 63.985 6.930 8.941 1.00 0.00 H new ATOM 0 HA SER A 21 61.946 8.402 8.285 1.00 0.00 H new ATOM 0 HB2 SER A 21 61.544 9.457 10.407 1.00 0.00 H new ATOM 0 HB3 SER A 21 63.239 9.840 10.633 1.00 0.00 H new ATOM 0 HG SER A 21 62.341 10.921 8.294 1.00 0.00 H new ATOM 289 N GLY A 22 65.033 8.626 7.794 1.00 0.00 N ATOM 290 CA GLY A 22 66.096 9.107 6.925 1.00 0.00 C ATOM 291 C GLY A 22 65.639 9.572 5.558 1.00 0.00 C ATOM 292 O GLY A 22 66.148 10.568 5.041 1.00 0.00 O ATOM 0 H GLY A 22 65.257 7.772 8.305 1.00 0.00 H new ATOM 0 HA2 GLY A 22 66.606 9.932 7.422 1.00 0.00 H new ATOM 0 HA3 GLY A 22 66.829 8.310 6.796 1.00 0.00 H new ATOM 296 N ARG A 23 64.718 8.839 4.958 1.00 0.00 N ATOM 297 CA ARG A 23 64.233 9.184 3.620 1.00 0.00 C ATOM 298 C ARG A 23 63.148 8.254 3.110 1.00 0.00 C ATOM 299 O ARG A 23 62.040 8.674 2.776 1.00 0.00 O ATOM 300 CB ARG A 23 65.390 9.127 2.631 1.00 0.00 C ATOM 301 CG ARG A 23 65.086 9.753 1.278 1.00 0.00 C ATOM 302 CD ARG A 23 65.303 8.759 0.139 1.00 0.00 C ATOM 303 NE ARG A 23 64.905 9.311 -1.156 1.00 0.00 N ATOM 304 CZ ARG A 23 65.742 9.501 -2.177 1.00 0.00 C ATOM 305 NH1 ARG A 23 67.037 9.240 -2.050 1.00 0.00 N ATOM 306 NH2 ARG A 23 65.281 9.967 -3.331 1.00 0.00 N ATOM 0 H ARG A 23 64.290 8.008 5.366 1.00 0.00 H new ATOM 0 HA ARG A 23 63.809 10.185 3.701 1.00 0.00 H new ATOM 0 HB2 ARG A 23 66.251 9.633 3.067 1.00 0.00 H new ATOM 0 HB3 ARG A 23 65.674 8.085 2.481 1.00 0.00 H new ATOM 0 HG2 ARG A 23 64.055 10.106 1.263 1.00 0.00 H new ATOM 0 HG3 ARG A 23 65.723 10.625 1.128 1.00 0.00 H new ATOM 0 HD2 ARG A 23 66.354 8.473 0.103 1.00 0.00 H new ATOM 0 HD3 ARG A 23 64.732 7.852 0.337 1.00 0.00 H new ATOM 0 HE ARG A 23 63.926 9.567 -1.286 1.00 0.00 H new ATOM 0 HH11 ARG A 23 67.402 8.890 -1.164 1.00 0.00 H new ATOM 0 HH12 ARG A 23 67.667 9.389 -2.838 1.00 0.00 H new ATOM 0 HH21 ARG A 23 64.289 10.179 -3.436 1.00 0.00 H new ATOM 0 HH22 ARG A 23 65.919 10.113 -4.113 1.00 0.00 H new ATOM 320 N CYS A 24 63.517 7.001 3.013 1.00 0.00 N ATOM 321 CA CYS A 24 62.643 5.964 2.477 1.00 0.00 C ATOM 322 C CYS A 24 62.422 6.232 0.987 1.00 0.00 C ATOM 323 O CYS A 24 61.415 6.828 0.591 1.00 0.00 O ATOM 324 CB CYS A 24 61.301 5.902 3.204 1.00 0.00 C ATOM 325 SG CYS A 24 61.233 4.739 4.616 1.00 0.00 S ATOM 0 H CYS A 24 64.434 6.661 3.302 1.00 0.00 H new ATOM 0 HA CYS A 24 63.127 4.999 2.626 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.055 6.901 3.564 1.00 0.00 H new ATOM 0 HB3 CYS A 24 60.530 5.623 2.486 1.00 0.00 H new ATOM 330 N ARG A 25 63.400 5.824 0.176 1.00 0.00 N ATOM 331 CA ARG A 25 63.370 6.034 -1.275 1.00 0.00 C ATOM 332 C ARG A 25 62.073 5.525 -1.920 1.00 0.00 C ATOM 333 O ARG A 25 61.723 5.929 -3.027 1.00 0.00 O ATOM 334 CB ARG A 25 64.598 5.369 -1.905 1.00 0.00 C ATOM 335 CG ARG A 25 64.591 5.349 -3.427 1.00 0.00 C ATOM 336 CD ARG A 25 64.777 6.741 -4.010 1.00 0.00 C ATOM 337 NE ARG A 25 66.146 6.962 -4.475 1.00 0.00 N ATOM 338 CZ ARG A 25 66.483 7.868 -5.391 1.00 0.00 C ATOM 339 NH1 ARG A 25 65.556 8.639 -5.949 1.00 0.00 N ATOM 340 NH2 ARG A 25 67.752 8.004 -5.751 1.00 0.00 N ATOM 0 H ARG A 25 64.235 5.339 0.505 1.00 0.00 H new ATOM 0 HA ARG A 25 63.397 7.108 -1.462 1.00 0.00 H new ATOM 0 HB2 ARG A 25 65.493 5.890 -1.565 1.00 0.00 H new ATOM 0 HB3 ARG A 25 64.668 4.344 -1.541 1.00 0.00 H new ATOM 0 HG2 ARG A 25 65.386 4.695 -3.786 1.00 0.00 H new ATOM 0 HG3 ARG A 25 63.649 4.929 -3.781 1.00 0.00 H new ATOM 0 HD2 ARG A 25 64.085 6.882 -4.840 1.00 0.00 H new ATOM 0 HD3 ARG A 25 64.526 7.487 -3.256 1.00 0.00 H new ATOM 0 HE ARG A 25 66.887 6.388 -4.074 1.00 0.00 H new ATOM 0 HH11 ARG A 25 64.578 8.539 -5.677 1.00 0.00 H new ATOM 0 HH12 ARG A 25 65.822 9.331 -6.650 1.00 0.00 H new ATOM 0 HH21 ARG A 25 68.468 7.415 -5.326 1.00 0.00 H new ATOM 0 HH22 ARG A 25 68.012 8.697 -6.452 1.00 0.00 H new ATOM 354 N TYR A 26 61.363 4.659 -1.215 1.00 0.00 N ATOM 355 CA TYR A 26 60.088 4.107 -1.680 1.00 0.00 C ATOM 356 C TYR A 26 59.105 4.099 -0.516 1.00 0.00 C ATOM 357 O TYR A 26 58.461 3.090 -0.244 1.00 0.00 O ATOM 358 CB TYR A 26 60.258 2.672 -2.190 1.00 0.00 C ATOM 359 CG TYR A 26 61.207 2.499 -3.353 1.00 0.00 C ATOM 360 CD1 TYR A 26 61.215 3.387 -4.417 1.00 0.00 C ATOM 361 CD2 TYR A 26 62.091 1.430 -3.383 1.00 0.00 C ATOM 362 CE1 TYR A 26 62.081 3.217 -5.477 1.00 0.00 C ATOM 363 CE2 TYR A 26 62.959 1.255 -4.437 1.00 0.00 C ATOM 364 CZ TYR A 26 62.952 2.151 -5.482 1.00 0.00 C ATOM 365 OH TYR A 26 63.819 1.977 -6.535 1.00 0.00 O ATOM 0 H TYR A 26 61.651 4.314 -0.299 1.00 0.00 H new ATOM 0 HA TYR A 26 59.720 4.725 -2.499 1.00 0.00 H new ATOM 0 HB2 TYR A 26 60.607 2.051 -1.365 1.00 0.00 H new ATOM 0 HB3 TYR A 26 59.280 2.292 -2.483 1.00 0.00 H new ATOM 0 HD1 TYR A 26 60.533 4.224 -4.416 1.00 0.00 H new ATOM 0 HD2 TYR A 26 62.098 0.724 -2.566 1.00 0.00 H new ATOM 0 HE1 TYR A 26 62.076 3.917 -6.299 1.00 0.00 H new ATOM 0 HE2 TYR A 26 63.642 0.419 -4.444 1.00 0.00 H new ATOM 0 HH TYR A 26 64.742 2.003 -6.207 1.00 0.00 H new ATOM 375 N GLY A 27 58.987 5.238 0.162 1.00 0.00 N ATOM 376 CA GLY A 27 58.099 5.343 1.313 1.00 0.00 C ATOM 377 C GLY A 27 56.803 4.564 1.169 1.00 0.00 C ATOM 378 O GLY A 27 56.038 4.767 0.227 1.00 0.00 O ATOM 0 H GLY A 27 59.492 6.095 -0.065 1.00 0.00 H new ATOM 0 HA2 GLY A 27 58.627 4.989 2.199 1.00 0.00 H new ATOM 0 HA3 GLY A 27 57.862 6.394 1.481 1.00 0.00 H new ATOM 382 N ALA A 28 56.583 3.652 2.121 1.00 0.00 N ATOM 383 CA ALA A 28 55.397 2.790 2.162 1.00 0.00 C ATOM 384 C ALA A 28 55.493 1.626 1.183 1.00 0.00 C ATOM 385 O ALA A 28 54.868 0.583 1.382 1.00 0.00 O ATOM 386 CB ALA A 28 54.123 3.592 1.919 1.00 0.00 C ATOM 0 H ALA A 28 57.230 3.490 2.893 1.00 0.00 H new ATOM 0 HA ALA A 28 55.353 2.367 3.166 1.00 0.00 H new ATOM 0 HB1 ALA A 28 53.261 2.926 1.955 1.00 0.00 H new ATOM 0 HB2 ALA A 28 54.023 4.358 2.688 1.00 0.00 H new ATOM 0 HB3 ALA A 28 54.173 4.067 0.939 1.00 0.00 H new ATOM 392 N LYS A 29 56.267 1.811 0.129 1.00 0.00 N ATOM 393 CA LYS A 29 56.444 0.805 -0.883 1.00 0.00 C ATOM 394 C LYS A 29 57.881 0.307 -0.928 1.00 0.00 C ATOM 395 O LYS A 29 58.266 -0.406 -1.855 1.00 0.00 O ATOM 396 CB LYS A 29 56.096 1.402 -2.232 1.00 0.00 C ATOM 397 CG LYS A 29 55.645 0.381 -3.241 1.00 0.00 C ATOM 398 CD LYS A 29 54.855 1.037 -4.357 1.00 0.00 C ATOM 399 CE LYS A 29 55.638 2.178 -4.995 1.00 0.00 C ATOM 400 NZ LYS A 29 54.747 3.160 -5.672 1.00 0.00 N ATOM 0 H LYS A 29 56.790 2.670 -0.043 1.00 0.00 H new ATOM 0 HA LYS A 29 55.794 -0.037 -0.646 1.00 0.00 H new ATOM 0 HB2 LYS A 29 55.308 2.144 -2.100 1.00 0.00 H new ATOM 0 HB3 LYS A 29 56.967 1.928 -2.623 1.00 0.00 H new ATOM 0 HG2 LYS A 29 56.512 -0.133 -3.657 1.00 0.00 H new ATOM 0 HG3 LYS A 29 55.031 -0.375 -2.751 1.00 0.00 H new ATOM 0 HD2 LYS A 29 54.608 0.294 -5.116 1.00 0.00 H new ATOM 0 HD3 LYS A 29 53.912 1.416 -3.963 1.00 0.00 H new ATOM 0 HE2 LYS A 29 56.223 2.688 -4.230 1.00 0.00 H new ATOM 0 HE3 LYS A 29 56.345 1.772 -5.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 55.322 3.918 -6.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 54.207 2.680 -6.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 54.089 3.568 -4.978 1.00 0.00 H new ATOM 414 N CYS A 30 58.688 0.717 0.045 1.00 0.00 N ATOM 415 CA CYS A 30 60.092 0.345 0.049 1.00 0.00 C ATOM 416 C CYS A 30 60.328 -1.112 0.385 1.00 0.00 C ATOM 417 O CYS A 30 59.798 -1.647 1.359 1.00 0.00 O ATOM 418 CB CYS A 30 60.904 1.230 0.987 1.00 0.00 C ATOM 419 SG CYS A 30 60.310 1.282 2.709 1.00 0.00 S ATOM 0 H CYS A 30 58.396 1.299 0.830 1.00 0.00 H new ATOM 0 HA CYS A 30 60.433 0.499 -0.975 1.00 0.00 H new ATOM 0 HB2 CYS A 30 61.937 0.882 0.986 1.00 0.00 H new ATOM 0 HB3 CYS A 30 60.909 2.245 0.590 1.00 0.00 H new ATOM 424 N GLN A 31 61.147 -1.731 -0.448 1.00 0.00 N ATOM 425 CA GLN A 31 61.517 -3.120 -0.295 1.00 0.00 C ATOM 426 C GLN A 31 63.034 -3.268 -0.311 1.00 0.00 C ATOM 427 O GLN A 31 63.570 -4.292 0.111 1.00 0.00 O ATOM 428 CB GLN A 31 60.910 -3.954 -1.414 1.00 0.00 C ATOM 429 CG GLN A 31 59.895 -4.969 -0.936 1.00 0.00 C ATOM 430 CD GLN A 31 58.893 -5.331 -2.012 1.00 0.00 C ATOM 431 OE1 GLN A 31 58.115 -4.488 -2.457 1.00 0.00 O ATOM 432 NE2 GLN A 31 58.909 -6.586 -2.443 1.00 0.00 N ATOM 0 H GLN A 31 61.575 -1.277 -1.255 1.00 0.00 H new ATOM 0 HA GLN A 31 61.134 -3.475 0.662 1.00 0.00 H new ATOM 0 HB2 GLN A 31 60.433 -3.288 -2.133 1.00 0.00 H new ATOM 0 HB3 GLN A 31 61.709 -4.474 -1.942 1.00 0.00 H new ATOM 0 HG2 GLN A 31 60.413 -5.870 -0.607 1.00 0.00 H new ATOM 0 HG3 GLN A 31 59.367 -4.571 -0.070 1.00 0.00 H new ATOM 0 HE21 GLN A 31 59.571 -7.253 -2.046 1.00 0.00 H new ATOM 0 HE22 GLN A 31 58.259 -6.884 -3.171 1.00 0.00 H new ATOM 441 N PHE A 32 63.715 -2.242 -0.811 1.00 0.00 N ATOM 442 CA PHE A 32 65.168 -2.276 -0.901 1.00 0.00 C ATOM 443 C PHE A 32 65.787 -0.879 -0.996 1.00 0.00 C ATOM 444 O PHE A 32 66.239 -0.322 0.003 1.00 0.00 O ATOM 445 CB PHE A 32 65.598 -3.076 -2.130 1.00 0.00 C ATOM 446 CG PHE A 32 65.319 -4.544 -2.053 1.00 0.00 C ATOM 447 CD1 PHE A 32 64.097 -5.046 -2.457 1.00 0.00 C ATOM 448 CD2 PHE A 32 66.293 -5.424 -1.616 1.00 0.00 C ATOM 449 CE1 PHE A 32 63.847 -6.403 -2.426 1.00 0.00 C ATOM 450 CE2 PHE A 32 66.051 -6.782 -1.578 1.00 0.00 C ATOM 451 CZ PHE A 32 64.827 -7.273 -1.984 1.00 0.00 C ATOM 0 H PHE A 32 63.287 -1.383 -1.157 1.00 0.00 H new ATOM 0 HA PHE A 32 65.524 -2.746 0.016 1.00 0.00 H new ATOM 0 HB2 PHE A 32 65.092 -2.670 -3.006 1.00 0.00 H new ATOM 0 HB3 PHE A 32 66.667 -2.931 -2.284 1.00 0.00 H new ATOM 0 HD1 PHE A 32 63.329 -4.369 -2.801 1.00 0.00 H new ATOM 0 HD2 PHE A 32 67.254 -5.044 -1.301 1.00 0.00 H new ATOM 0 HE1 PHE A 32 62.889 -6.784 -2.746 1.00 0.00 H new ATOM 0 HE2 PHE A 32 66.818 -7.459 -1.231 1.00 0.00 H new ATOM 0 HZ PHE A 32 64.635 -8.335 -1.957 1.00 0.00 H new ATOM 461 N ALA A 33 65.838 -0.351 -2.224 1.00 0.00 N ATOM 462 CA ALA A 33 66.437 0.953 -2.516 1.00 0.00 C ATOM 463 C ALA A 33 66.266 1.959 -1.387 1.00 0.00 C ATOM 464 O ALA A 33 65.185 2.492 -1.193 1.00 0.00 O ATOM 465 CB ALA A 33 65.854 1.521 -3.801 1.00 0.00 C ATOM 0 H ALA A 33 65.462 -0.821 -3.048 1.00 0.00 H new ATOM 0 HA ALA A 33 67.508 0.783 -2.630 1.00 0.00 H new ATOM 0 HB1 ALA A 33 66.307 2.491 -4.008 1.00 0.00 H new ATOM 0 HB2 ALA A 33 66.061 0.840 -4.627 1.00 0.00 H new ATOM 0 HB3 ALA A 33 64.776 1.640 -3.690 1.00 0.00 H new ATOM 471 N HIS A 34 67.360 2.238 -0.680 1.00 0.00 N ATOM 472 CA HIS A 34 67.355 3.211 0.417 1.00 0.00 C ATOM 473 C HIS A 34 68.806 3.641 0.773 1.00 0.00 C ATOM 474 O HIS A 34 69.485 4.268 -0.038 1.00 0.00 O ATOM 475 CB HIS A 34 66.678 2.628 1.660 1.00 0.00 C ATOM 476 CG HIS A 34 65.201 2.792 1.781 1.00 0.00 C ATOM 477 ND1 HIS A 34 64.301 3.115 0.790 1.00 0.00 N ATOM 478 CD2 HIS A 34 64.486 2.706 2.903 1.00 0.00 C ATOM 479 CE1 HIS A 34 63.087 3.216 1.371 1.00 0.00 C ATOM 480 NE2 HIS A 34 63.175 2.963 2.658 1.00 0.00 N ATOM 0 H HIS A 34 68.267 1.802 -0.847 1.00 0.00 H new ATOM 0 HA HIS A 34 66.793 4.084 0.084 1.00 0.00 H new ATOM 0 HB2 HIS A 34 66.902 1.562 1.696 1.00 0.00 H new ATOM 0 HB3 HIS A 34 67.140 3.080 2.538 1.00 0.00 H new ATOM 0 HD1 HIS A 34 64.512 3.252 -0.198 1.00 0.00 H new ATOM 0 HD2 HIS A 34 64.893 2.465 3.874 1.00 0.00 H new ATOM 0 HE1 HIS A 34 62.174 3.469 0.853 1.00 0.00 H new ATOM 488 N GLY A 35 69.259 3.326 2.010 1.00 0.00 N ATOM 489 CA GLY A 35 70.589 3.693 2.467 1.00 0.00 C ATOM 490 C GLY A 35 71.696 3.206 1.552 1.00 0.00 C ATOM 491 O GLY A 35 71.928 3.780 0.487 1.00 0.00 O ATOM 0 H GLY A 35 68.708 2.816 2.700 1.00 0.00 H new ATOM 0 HA2 GLY A 35 70.649 4.778 2.552 1.00 0.00 H new ATOM 0 HA3 GLY A 35 70.747 3.285 3.465 1.00 0.00 H new ATOM 495 N LEU A 36 72.377 2.141 1.966 1.00 0.00 N ATOM 496 CA LEU A 36 73.459 1.564 1.177 1.00 0.00 C ATOM 497 C LEU A 36 72.946 0.340 0.437 1.00 0.00 C ATOM 498 O LEU A 36 72.983 0.276 -0.792 1.00 0.00 O ATOM 499 CB LEU A 36 74.650 1.178 2.060 1.00 0.00 C ATOM 500 CG LEU A 36 74.393 1.147 3.564 1.00 0.00 C ATOM 501 CD1 LEU A 36 73.942 -0.244 3.990 1.00 0.00 C ATOM 502 CD2 LEU A 36 75.642 1.564 4.325 1.00 0.00 C ATOM 0 H LEU A 36 72.197 1.659 2.847 1.00 0.00 H new ATOM 0 HA LEU A 36 73.801 2.313 0.463 1.00 0.00 H new ATOM 0 HB2 LEU A 36 74.999 0.193 1.752 1.00 0.00 H new ATOM 0 HB3 LEU A 36 75.462 1.879 1.866 1.00 0.00 H new ATOM 0 HG LEU A 36 73.599 1.856 3.799 1.00 0.00 H new ATOM 0 HD11 LEU A 36 73.761 -0.255 5.065 1.00 0.00 H new ATOM 0 HD12 LEU A 36 73.023 -0.505 3.465 1.00 0.00 H new ATOM 0 HD13 LEU A 36 74.718 -0.969 3.745 1.00 0.00 H new ATOM 0 HD21 LEU A 36 75.442 1.537 5.396 1.00 0.00 H new ATOM 0 HD22 LEU A 36 76.457 0.879 4.091 1.00 0.00 H new ATOM 0 HD23 LEU A 36 75.924 2.576 4.035 1.00 0.00 H new ATOM 514 N GLY A 37 72.442 -0.620 1.205 1.00 0.00 N ATOM 515 CA GLY A 37 71.898 -1.830 0.641 1.00 0.00 C ATOM 516 C GLY A 37 72.813 -2.503 -0.348 1.00 0.00 C ATOM 517 O GLY A 37 72.716 -2.290 -1.558 1.00 0.00 O ATOM 0 H GLY A 37 72.403 -0.574 2.223 1.00 0.00 H new ATOM 0 HA2 GLY A 37 71.674 -2.528 1.448 1.00 0.00 H new ATOM 0 HA3 GLY A 37 70.953 -1.598 0.149 1.00 0.00 H new ATOM 521 N GLU A 38 73.698 -3.324 0.178 1.00 0.00 N ATOM 522 CA GLU A 38 74.638 -4.061 -0.652 1.00 0.00 C ATOM 523 C GLU A 38 74.596 -5.545 -0.318 1.00 0.00 C ATOM 524 O GLU A 38 75.633 -6.184 -0.135 1.00 0.00 O ATOM 525 CB GLU A 38 76.059 -3.522 -0.481 1.00 0.00 C ATOM 526 CG GLU A 38 76.145 -2.007 -0.519 1.00 0.00 C ATOM 527 CD GLU A 38 77.314 -1.510 -1.344 1.00 0.00 C ATOM 528 OE1 GLU A 38 78.421 -2.069 -1.200 1.00 0.00 O ATOM 529 OE2 GLU A 38 77.122 -0.563 -2.135 1.00 0.00 O ATOM 0 H GLU A 38 73.789 -3.500 1.178 1.00 0.00 H new ATOM 0 HA GLU A 38 74.343 -3.927 -1.693 1.00 0.00 H new ATOM 0 HB2 GLU A 38 76.461 -3.876 0.468 1.00 0.00 H new ATOM 0 HB3 GLU A 38 76.691 -3.933 -1.268 1.00 0.00 H new ATOM 0 HG2 GLU A 38 75.219 -1.604 -0.929 1.00 0.00 H new ATOM 0 HG3 GLU A 38 76.235 -1.626 0.498 1.00 0.00 H new ATOM 536 N LEU A 39 73.385 -6.081 -0.226 1.00 0.00 N ATOM 537 CA LEU A 39 73.194 -7.497 0.099 1.00 0.00 C ATOM 538 C LEU A 39 73.857 -8.403 -0.927 1.00 0.00 C ATOM 539 O LEU A 39 74.293 -9.510 -0.611 1.00 0.00 O ATOM 540 CB LEU A 39 71.706 -7.825 0.191 1.00 0.00 C ATOM 541 CG LEU A 39 70.970 -7.051 1.271 1.00 0.00 C ATOM 542 CD1 LEU A 39 69.501 -6.885 0.910 1.00 0.00 C ATOM 543 CD2 LEU A 39 71.117 -7.741 2.617 1.00 0.00 C ATOM 0 H LEU A 39 72.519 -5.561 -0.371 1.00 0.00 H new ATOM 0 HA LEU A 39 73.666 -7.677 1.065 1.00 0.00 H new ATOM 0 HB2 LEU A 39 71.239 -7.619 -0.772 1.00 0.00 H new ATOM 0 HB3 LEU A 39 71.590 -8.892 0.380 1.00 0.00 H new ATOM 0 HG LEU A 39 71.416 -6.059 1.344 1.00 0.00 H new ATOM 0 HD11 LEU A 39 68.994 -6.328 1.698 1.00 0.00 H new ATOM 0 HD12 LEU A 39 69.417 -6.341 -0.031 1.00 0.00 H new ATOM 0 HD13 LEU A 39 69.039 -7.867 0.805 1.00 0.00 H new ATOM 0 HD21 LEU A 39 70.583 -7.172 3.378 1.00 0.00 H new ATOM 0 HD22 LEU A 39 70.701 -8.747 2.558 1.00 0.00 H new ATOM 0 HD23 LEU A 39 72.173 -7.800 2.882 1.00 0.00 H new ATOM 555 N ARG A 40 73.922 -7.922 -2.153 1.00 0.00 N ATOM 556 CA ARG A 40 74.522 -8.675 -3.252 1.00 0.00 C ATOM 557 C ARG A 40 75.588 -7.856 -3.975 1.00 0.00 C ATOM 558 O ARG A 40 75.762 -7.982 -5.186 1.00 0.00 O ATOM 559 CB ARG A 40 73.436 -9.126 -4.224 1.00 0.00 C ATOM 560 CG ARG A 40 72.921 -8.015 -5.114 1.00 0.00 C ATOM 561 CD ARG A 40 73.272 -8.271 -6.568 1.00 0.00 C ATOM 562 NE ARG A 40 72.724 -7.251 -7.457 1.00 0.00 N ATOM 563 CZ ARG A 40 71.535 -7.338 -8.052 1.00 0.00 C ATOM 564 NH1 ARG A 40 70.756 -8.394 -7.851 1.00 0.00 N ATOM 565 NH2 ARG A 40 71.122 -6.362 -8.849 1.00 0.00 N ATOM 0 H ARG A 40 73.565 -7.005 -2.421 1.00 0.00 H new ATOM 0 HA ARG A 40 75.015 -9.554 -2.835 1.00 0.00 H new ATOM 0 HB2 ARG A 40 73.829 -9.928 -4.849 1.00 0.00 H new ATOM 0 HB3 ARG A 40 72.603 -9.542 -3.658 1.00 0.00 H new ATOM 0 HG2 ARG A 40 71.839 -7.931 -5.007 1.00 0.00 H new ATOM 0 HG3 ARG A 40 73.347 -7.063 -4.796 1.00 0.00 H new ATOM 0 HD2 ARG A 40 74.356 -8.302 -6.678 1.00 0.00 H new ATOM 0 HD3 ARG A 40 72.894 -9.249 -6.864 1.00 0.00 H new ATOM 0 HE ARG A 40 73.287 -6.419 -7.634 1.00 0.00 H new ATOM 0 HH11 ARG A 40 71.066 -9.147 -7.237 1.00 0.00 H new ATOM 0 HH12 ARG A 40 69.847 -8.452 -8.311 1.00 0.00 H new ATOM 0 HH21 ARG A 40 71.714 -5.546 -9.006 1.00 0.00 H new ATOM 0 HH22 ARG A 40 70.212 -6.427 -9.305 1.00 0.00 H new ATOM 579 N GLN A 41 76.314 -7.040 -3.219 1.00 0.00 N ATOM 580 CA GLN A 41 77.370 -6.217 -3.769 1.00 0.00 C ATOM 581 C GLN A 41 78.450 -5.959 -2.723 1.00 0.00 C ATOM 582 O GLN A 41 78.578 -4.850 -2.206 1.00 0.00 O ATOM 583 CB GLN A 41 76.808 -4.890 -4.280 1.00 0.00 C ATOM 584 CG GLN A 41 75.934 -5.035 -5.513 1.00 0.00 C ATOM 585 CD GLN A 41 76.529 -4.358 -6.733 1.00 0.00 C ATOM 586 OE1 GLN A 41 76.113 -3.264 -7.114 1.00 0.00 O ATOM 587 NE2 GLN A 41 77.510 -5.004 -7.352 1.00 0.00 N ATOM 0 H GLN A 41 76.183 -6.935 -2.213 1.00 0.00 H new ATOM 0 HA GLN A 41 77.816 -6.753 -4.607 1.00 0.00 H new ATOM 0 HB2 GLN A 41 76.227 -4.421 -3.486 1.00 0.00 H new ATOM 0 HB3 GLN A 41 77.636 -4.218 -4.508 1.00 0.00 H new ATOM 0 HG2 GLN A 41 75.785 -6.094 -5.726 1.00 0.00 H new ATOM 0 HG3 GLN A 41 74.951 -4.610 -5.309 1.00 0.00 H new ATOM 0 HE21 GLN A 41 77.825 -5.909 -7.003 1.00 0.00 H new ATOM 0 HE22 GLN A 41 77.949 -4.595 -8.177 1.00 0.00 H new ATOM 596 N ALA A 42 79.230 -6.995 -2.426 1.00 0.00 N ATOM 597 CA ALA A 42 80.303 -6.892 -1.450 1.00 0.00 C ATOM 598 C ALA A 42 81.205 -5.698 -1.741 1.00 0.00 C ATOM 599 O ALA A 42 81.003 -4.979 -2.718 1.00 0.00 O ATOM 600 CB ALA A 42 81.116 -8.178 -1.428 1.00 0.00 C ATOM 0 H ALA A 42 79.136 -7.917 -2.851 1.00 0.00 H new ATOM 0 HA ALA A 42 79.854 -6.738 -0.469 1.00 0.00 H new ATOM 0 HB1 ALA A 42 81.917 -8.090 -0.694 1.00 0.00 H new ATOM 0 HB2 ALA A 42 80.469 -9.013 -1.160 1.00 0.00 H new ATOM 0 HB3 ALA A 42 81.546 -8.354 -2.414 1.00 0.00 H new ATOM 606 N ASN A 43 82.203 -5.496 -0.888 1.00 0.00 N ATOM 607 CA ASN A 43 83.136 -4.388 -1.058 1.00 0.00 C ATOM 608 C ASN A 43 83.900 -4.522 -2.370 1.00 0.00 C ATOM 609 O ASN A 43 83.504 -3.863 -3.355 1.00 0.00 O ATOM 610 CB ASN A 43 84.115 -4.332 0.115 1.00 0.00 C ATOM 611 CG ASN A 43 84.425 -2.911 0.540 1.00 0.00 C ATOM 612 OD1 ASN A 43 83.966 -1.951 -0.082 1.00 0.00 O ATOM 613 ND2 ASN A 43 85.207 -2.766 1.603 1.00 0.00 N ATOM 0 H ASN A 43 82.387 -6.083 -0.074 1.00 0.00 H new ATOM 0 HA ASN A 43 82.563 -3.461 -1.084 1.00 0.00 H new ATOM 0 HB2 ASN A 43 83.697 -4.878 0.960 1.00 0.00 H new ATOM 0 HB3 ASN A 43 85.041 -4.835 -0.163 1.00 0.00 H new ATOM 0 HD21 ASN A 43 85.449 -1.832 1.934 1.00 0.00 H new ATOM 0 HD22 ASN A 43 85.565 -3.588 2.088 1.00 0.00 H new TER 620 ASN A 43 HETATM 621 ZN ZN A 78 61.715 2.582 3.959 1.00 0.00 ZN