USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 314 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 134:sc= 0.0359 (180deg=0) USER MOD Single : A 2 SER OG : rot -57:sc= 0.16 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -0.25 F(o=-1,f=-0.25) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0.0437 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc=-0.00574 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0.0829 K(o=0.083,f=-0.64) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00729) USER MOD Single : A 41 SER OG : rot 16:sc= 1.27 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 3.651 17.266 -4.427 1.00 0.00 N ATOM 2 CA GLY A 1 3.220 15.922 -4.764 1.00 0.00 C ATOM 3 C GLY A 1 4.370 15.039 -5.206 1.00 0.00 C ATOM 4 O GLY A 1 5.350 15.521 -5.773 1.00 0.00 O ATOM 0 H1 GLY A 1 3.009 17.957 -4.865 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.637 17.386 -3.394 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.617 17.419 -4.780 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.732 15.472 -3.899 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.477 15.971 -5.560 1.00 0.00 H new ATOM 8 N SER A 2 4.251 13.741 -4.946 1.00 0.00 N ATOM 9 CA SER A 2 5.291 12.788 -5.316 1.00 0.00 C ATOM 10 C SER A 2 5.174 12.401 -6.787 1.00 0.00 C ATOM 11 O SER A 2 5.230 11.222 -7.136 1.00 0.00 O ATOM 12 CB SER A 2 5.203 11.538 -4.439 1.00 0.00 C ATOM 13 OG SER A 2 6.361 10.733 -4.580 1.00 0.00 O ATOM 0 H SER A 2 3.444 13.325 -4.480 1.00 0.00 H new ATOM 0 HA SER A 2 6.259 13.265 -5.159 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.084 11.830 -3.396 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.320 10.960 -4.711 1.00 0.00 H new ATOM 0 HG SER A 2 6.477 10.489 -5.522 1.00 0.00 H new ATOM 19 N SER A 3 5.011 13.403 -7.645 1.00 0.00 N ATOM 20 CA SER A 3 4.882 13.168 -9.079 1.00 0.00 C ATOM 21 C SER A 3 5.918 13.975 -9.856 1.00 0.00 C ATOM 22 O SER A 3 6.154 15.146 -9.566 1.00 0.00 O ATOM 23 CB SER A 3 3.474 13.534 -9.552 1.00 0.00 C ATOM 24 OG SER A 3 3.264 14.934 -9.496 1.00 0.00 O ATOM 0 H SER A 3 4.965 14.385 -7.373 1.00 0.00 H new ATOM 0 HA SER A 3 5.056 12.109 -9.267 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.327 13.182 -10.573 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.735 13.027 -8.931 1.00 0.00 H new ATOM 0 HG SER A 3 2.357 15.141 -9.805 1.00 0.00 H new ATOM 30 N GLY A 4 6.533 13.337 -10.847 1.00 0.00 N ATOM 31 CA GLY A 4 7.536 14.009 -11.652 1.00 0.00 C ATOM 32 C GLY A 4 8.738 13.129 -11.934 1.00 0.00 C ATOM 33 O GLY A 4 9.275 13.136 -13.042 1.00 0.00 O ATOM 0 H GLY A 4 6.355 12.367 -11.107 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.090 14.323 -12.596 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.864 14.913 -11.139 1.00 0.00 H new ATOM 37 N SER A 5 9.163 12.370 -10.929 1.00 0.00 N ATOM 38 CA SER A 5 10.313 11.485 -11.072 1.00 0.00 C ATOM 39 C SER A 5 9.992 10.088 -10.548 1.00 0.00 C ATOM 40 O SER A 5 10.279 9.765 -9.396 1.00 0.00 O ATOM 41 CB SER A 5 11.519 12.057 -10.326 1.00 0.00 C ATOM 42 OG SER A 5 11.962 13.264 -10.922 1.00 0.00 O ATOM 0 H SER A 5 8.728 12.350 -10.007 1.00 0.00 H new ATOM 0 HA SER A 5 10.553 11.410 -12.133 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.254 12.238 -9.284 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.330 11.329 -10.326 1.00 0.00 H new ATOM 0 HG SER A 5 12.733 13.610 -10.426 1.00 0.00 H new ATOM 48 N SER A 6 9.394 9.265 -11.403 1.00 0.00 N ATOM 49 CA SER A 6 9.030 7.904 -11.027 1.00 0.00 C ATOM 50 C SER A 6 8.937 7.006 -12.257 1.00 0.00 C ATOM 51 O SER A 6 8.262 7.336 -13.231 1.00 0.00 O ATOM 52 CB SER A 6 7.696 7.899 -10.277 1.00 0.00 C ATOM 53 OG SER A 6 6.614 8.139 -11.159 1.00 0.00 O ATOM 0 H SER A 6 9.151 9.517 -12.361 1.00 0.00 H new ATOM 0 HA SER A 6 9.809 7.514 -10.372 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.558 6.939 -9.780 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.710 8.661 -9.498 1.00 0.00 H new ATOM 0 HG SER A 6 5.773 8.129 -10.656 1.00 0.00 H new ATOM 59 N GLY A 7 9.622 5.868 -12.204 1.00 0.00 N ATOM 60 CA GLY A 7 9.605 4.939 -13.319 1.00 0.00 C ATOM 61 C GLY A 7 9.616 3.492 -12.869 1.00 0.00 C ATOM 62 O GLY A 7 10.624 2.998 -12.363 1.00 0.00 O ATOM 0 H GLY A 7 10.188 5.573 -11.409 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.718 5.121 -13.926 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.470 5.125 -13.956 1.00 0.00 H new ATOM 66 N THR A 8 8.490 2.809 -13.051 1.00 0.00 N ATOM 67 CA THR A 8 8.373 1.411 -12.657 1.00 0.00 C ATOM 68 C THR A 8 8.794 1.211 -11.205 1.00 0.00 C ATOM 69 O THR A 8 9.500 0.258 -10.879 1.00 0.00 O ATOM 70 CB THR A 8 9.228 0.500 -13.557 1.00 0.00 C ATOM 71 OG1 THR A 8 9.140 0.935 -14.919 1.00 0.00 O ATOM 72 CG2 THR A 8 8.772 -0.948 -13.452 1.00 0.00 C ATOM 0 H THR A 8 7.646 3.202 -13.469 1.00 0.00 H new ATOM 0 HA THR A 8 7.324 1.139 -12.769 1.00 0.00 H new ATOM 0 HB THR A 8 10.263 0.564 -13.221 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.688 0.352 -15.485 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.391 -1.572 -14.097 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.867 -1.286 -12.420 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.730 -1.025 -13.764 1.00 0.00 H new ATOM 80 N GLY A 9 8.355 2.117 -10.336 1.00 0.00 N ATOM 81 CA GLY A 9 8.696 2.021 -8.929 1.00 0.00 C ATOM 82 C GLY A 9 7.485 2.158 -8.028 1.00 0.00 C ATOM 83 O GLY A 9 6.854 3.213 -7.981 1.00 0.00 O ATOM 0 H GLY A 9 7.770 2.915 -10.582 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.179 1.062 -8.740 1.00 0.00 H new ATOM 0 HA3 GLY A 9 9.420 2.797 -8.680 1.00 0.00 H new ATOM 87 N GLU A 10 7.158 1.086 -7.312 1.00 0.00 N ATOM 88 CA GLU A 10 6.012 1.091 -6.411 1.00 0.00 C ATOM 89 C GLU A 10 6.378 0.477 -5.062 1.00 0.00 C ATOM 90 O GLU A 10 7.362 -0.253 -4.946 1.00 0.00 O ATOM 91 CB GLU A 10 4.842 0.325 -7.032 1.00 0.00 C ATOM 92 CG GLU A 10 5.040 -1.182 -7.045 1.00 0.00 C ATOM 93 CD GLU A 10 3.984 -1.902 -7.860 1.00 0.00 C ATOM 94 OE1 GLU A 10 3.985 -1.748 -9.100 1.00 0.00 O ATOM 95 OE2 GLU A 10 3.156 -2.618 -7.260 1.00 0.00 O ATOM 0 H GLU A 10 7.670 0.204 -7.339 1.00 0.00 H new ATOM 0 HA GLU A 10 5.713 2.127 -6.251 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.932 0.559 -6.480 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.693 0.672 -8.054 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.025 -1.412 -7.450 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.021 -1.556 -6.021 1.00 0.00 H new ATOM 102 N LYS A 11 5.578 0.779 -4.045 1.00 0.00 N ATOM 103 CA LYS A 11 5.815 0.257 -2.704 1.00 0.00 C ATOM 104 C LYS A 11 4.983 -0.996 -2.453 1.00 0.00 C ATOM 105 O LYS A 11 3.754 -0.977 -2.510 1.00 0.00 O ATOM 106 CB LYS A 11 5.483 1.321 -1.655 1.00 0.00 C ATOM 107 CG LYS A 11 6.630 2.275 -1.372 1.00 0.00 C ATOM 108 CD LYS A 11 6.644 3.437 -2.351 1.00 0.00 C ATOM 109 CE LYS A 11 7.505 3.131 -3.567 1.00 0.00 C ATOM 110 NZ LYS A 11 8.914 3.574 -3.374 1.00 0.00 N ATOM 0 H LYS A 11 4.760 1.383 -4.124 1.00 0.00 H new ATOM 0 HA LYS A 11 6.870 -0.007 -2.625 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.619 1.894 -1.992 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.195 0.827 -0.727 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.544 2.656 -0.355 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.576 1.736 -1.432 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.625 3.657 -2.671 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.021 4.330 -1.852 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.485 2.059 -3.766 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.085 3.626 -4.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.469 3.348 -4.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.936 4.601 -3.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.323 3.083 -2.553 1.00 0.00 H new ATOM 124 N PRO A 12 5.668 -2.114 -2.168 1.00 0.00 N ATOM 125 CA PRO A 12 5.012 -3.398 -1.900 1.00 0.00 C ATOM 126 C PRO A 12 4.263 -3.400 -0.572 1.00 0.00 C ATOM 127 O PRO A 12 3.545 -4.349 -0.255 1.00 0.00 O ATOM 128 CB PRO A 12 6.177 -4.389 -1.859 1.00 0.00 C ATOM 129 CG PRO A 12 7.360 -3.569 -1.478 1.00 0.00 C ATOM 130 CD PRO A 12 7.135 -2.211 -2.084 1.00 0.00 C ATOM 0 HA PRO A 12 4.259 -3.636 -2.651 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.996 -5.183 -1.134 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.323 -4.868 -2.827 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.456 -3.502 -0.394 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.281 -4.016 -1.852 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.555 -1.419 -1.464 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.600 -2.127 -3.066 1.00 0.00 H new ATOM 138 N TYR A 13 4.434 -2.333 0.200 1.00 0.00 N ATOM 139 CA TYR A 13 3.775 -2.213 1.495 1.00 0.00 C ATOM 140 C TYR A 13 3.154 -0.830 1.665 1.00 0.00 C ATOM 141 O TYR A 13 3.855 0.156 1.891 1.00 0.00 O ATOM 142 CB TYR A 13 4.772 -2.478 2.624 1.00 0.00 C ATOM 143 CG TYR A 13 5.602 -3.725 2.419 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.102 -4.979 2.750 1.00 0.00 C ATOM 145 CD2 TYR A 13 6.886 -3.650 1.892 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.857 -6.120 2.565 1.00 0.00 C ATOM 147 CE2 TYR A 13 7.647 -4.787 1.702 1.00 0.00 C ATOM 148 CZ TYR A 13 7.129 -6.019 2.041 1.00 0.00 C ATOM 149 OH TYR A 13 7.884 -7.154 1.853 1.00 0.00 O ATOM 0 H TYR A 13 5.023 -1.539 -0.048 1.00 0.00 H new ATOM 0 HA TYR A 13 2.979 -2.956 1.539 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.438 -1.620 2.718 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.228 -2.564 3.565 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.106 -5.062 3.159 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.296 -2.687 1.627 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.454 -7.086 2.829 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.642 -4.711 1.290 1.00 0.00 H new ATOM 0 HH TYR A 13 8.754 -6.909 1.475 1.00 0.00 H new ATOM 159 N LYS A 14 1.831 -0.765 1.554 1.00 0.00 N ATOM 160 CA LYS A 14 1.112 0.495 1.696 1.00 0.00 C ATOM 161 C LYS A 14 -0.035 0.357 2.692 1.00 0.00 C ATOM 162 O LYS A 14 -0.833 -0.577 2.611 1.00 0.00 O ATOM 163 CB LYS A 14 0.570 0.953 0.340 1.00 0.00 C ATOM 164 CG LYS A 14 -0.379 2.135 0.431 1.00 0.00 C ATOM 165 CD LYS A 14 -0.735 2.672 -0.945 1.00 0.00 C ATOM 166 CE LYS A 14 -1.894 1.904 -1.561 1.00 0.00 C ATOM 167 NZ LYS A 14 -2.148 2.318 -2.968 1.00 0.00 N ATOM 0 H LYS A 14 1.235 -1.571 1.366 1.00 0.00 H new ATOM 0 HA LYS A 14 1.810 1.242 2.073 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.407 1.219 -0.305 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.054 0.119 -0.136 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.288 1.833 0.951 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.080 2.926 1.024 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.997 3.727 -0.868 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.135 2.606 -1.599 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.679 0.836 -1.530 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.793 2.066 -0.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.945 1.772 -3.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.378 3.332 -2.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.298 2.140 -3.541 1.00 0.00 H new ATOM 181 N CYS A 15 -0.112 1.295 3.631 1.00 0.00 N ATOM 182 CA CYS A 15 -1.162 1.279 4.643 1.00 0.00 C ATOM 183 C CYS A 15 -2.528 1.042 4.007 1.00 0.00 C ATOM 184 O CYS A 15 -2.751 1.385 2.845 1.00 0.00 O ATOM 185 CB CYS A 15 -1.170 2.597 5.419 1.00 0.00 C ATOM 186 SG CYS A 15 -1.588 2.419 7.184 1.00 0.00 S ATOM 0 H CYS A 15 0.540 2.075 3.712 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.956 0.460 5.332 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.188 3.062 5.334 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.885 3.276 4.954 1.00 0.00 H new ATOM 191 N ASP A 16 -3.438 0.453 4.775 1.00 0.00 N ATOM 192 CA ASP A 16 -4.783 0.171 4.287 1.00 0.00 C ATOM 193 C ASP A 16 -5.810 1.061 4.980 1.00 0.00 C ATOM 194 O ASP A 16 -7.010 0.788 4.943 1.00 0.00 O ATOM 195 CB ASP A 16 -5.132 -1.301 4.511 1.00 0.00 C ATOM 196 CG ASP A 16 -4.253 -2.234 3.702 1.00 0.00 C ATOM 197 OD1 ASP A 16 -3.960 -1.908 2.532 1.00 0.00 O ATOM 198 OD2 ASP A 16 -3.857 -3.290 4.238 1.00 0.00 O ATOM 0 H ASP A 16 -3.269 0.162 5.738 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.807 0.383 3.218 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -5.031 -1.538 5.570 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.176 -1.468 4.245 1.00 0.00 H new ATOM 203 N VAL A 17 -5.331 2.128 5.613 1.00 0.00 N ATOM 204 CA VAL A 17 -6.207 3.058 6.314 1.00 0.00 C ATOM 205 C VAL A 17 -5.953 4.494 5.869 1.00 0.00 C ATOM 206 O VAL A 17 -6.881 5.297 5.764 1.00 0.00 O ATOM 207 CB VAL A 17 -6.019 2.964 7.840 1.00 0.00 C ATOM 208 CG1 VAL A 17 -4.570 2.651 8.181 1.00 0.00 C ATOM 209 CG2 VAL A 17 -6.466 4.254 8.512 1.00 0.00 C ATOM 0 H VAL A 17 -4.341 2.369 5.654 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.230 2.779 6.064 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.640 2.151 8.216 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.456 2.588 9.263 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.288 1.699 7.731 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.926 3.441 7.794 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.326 4.170 9.590 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.873 5.086 8.133 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.520 4.431 8.295 1.00 0.00 H new ATOM 219 N CYS A 18 -4.689 4.812 5.609 1.00 0.00 N ATOM 220 CA CYS A 18 -4.311 6.151 5.174 1.00 0.00 C ATOM 221 C CYS A 18 -3.651 6.111 3.799 1.00 0.00 C ATOM 222 O CYS A 18 -3.370 7.151 3.202 1.00 0.00 O ATOM 223 CB CYS A 18 -3.361 6.790 6.190 1.00 0.00 C ATOM 224 SG CYS A 18 -1.669 6.117 6.150 1.00 0.00 S ATOM 0 H CYS A 18 -3.909 4.160 5.692 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.217 6.753 5.104 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.318 7.864 6.006 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.771 6.654 7.191 1.00 0.00 H new ATOM 229 N HIS A 19 -3.406 4.903 3.302 1.00 0.00 N ATOM 230 CA HIS A 19 -2.779 4.727 1.996 1.00 0.00 C ATOM 231 C HIS A 19 -1.348 5.255 2.004 1.00 0.00 C ATOM 232 O HIS A 19 -0.950 6.015 1.121 1.00 0.00 O ATOM 233 CB HIS A 19 -3.593 5.441 0.916 1.00 0.00 C ATOM 234 CG HIS A 19 -5.008 4.959 0.815 1.00 0.00 C ATOM 235 ND1 HIS A 19 -5.847 4.473 1.760 1.00 0.00 N flip ATOM 236 CD2 HIS A 19 -5.715 4.943 -0.368 1.00 0.00 C flip ATOM 237 CE1 HIS A 19 -7.033 4.177 1.136 1.00 0.00 C flip ATOM 238 NE2 HIS A 19 -6.928 4.470 -0.147 1.00 0.00 N flip ATOM 0 H HIS A 19 -3.632 4.032 3.783 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.752 3.660 1.774 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.596 6.511 1.123 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.102 5.304 -0.047 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.336 5.267 -1.326 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -7.910 3.770 1.617 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.659 4.351 -0.848 1.00 0.00 H new ATOM 246 N LYS A 20 -0.578 4.849 3.008 1.00 0.00 N ATOM 247 CA LYS A 20 0.809 5.280 3.132 1.00 0.00 C ATOM 248 C LYS A 20 1.762 4.197 2.636 1.00 0.00 C ATOM 249 O LYS A 20 1.956 3.177 3.297 1.00 0.00 O ATOM 250 CB LYS A 20 1.128 5.627 4.588 1.00 0.00 C ATOM 251 CG LYS A 20 0.880 7.085 4.934 1.00 0.00 C ATOM 252 CD LYS A 20 2.061 7.959 4.544 1.00 0.00 C ATOM 253 CE LYS A 20 3.234 7.768 5.493 1.00 0.00 C ATOM 254 NZ LYS A 20 4.247 8.850 5.348 1.00 0.00 N ATOM 0 H LYS A 20 -0.892 4.221 3.748 1.00 0.00 H new ATOM 0 HA LYS A 20 0.944 6.168 2.515 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.524 4.999 5.243 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.172 5.387 4.790 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.017 7.434 4.422 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.694 7.180 6.004 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.372 7.720 3.527 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.757 9.006 4.546 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.870 7.747 6.520 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.703 6.803 5.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.030 8.684 6.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.613 8.855 4.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.806 9.769 5.556 1.00 0.00 H new ATOM 268 N SER A 21 2.354 4.426 1.468 1.00 0.00 N ATOM 269 CA SER A 21 3.286 3.469 0.883 1.00 0.00 C ATOM 270 C SER A 21 4.527 3.315 1.756 1.00 0.00 C ATOM 271 O SER A 21 4.874 4.212 2.525 1.00 0.00 O ATOM 272 CB SER A 21 3.689 3.914 -0.524 1.00 0.00 C ATOM 273 OG SER A 21 3.810 5.323 -0.599 1.00 0.00 O ATOM 0 H SER A 21 2.205 5.266 0.908 1.00 0.00 H new ATOM 0 HA SER A 21 2.786 2.503 0.822 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.636 3.450 -0.798 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.946 3.571 -1.244 1.00 0.00 H new ATOM 0 HG SER A 21 4.070 5.581 -1.508 1.00 0.00 H new ATOM 279 N PHE A 22 5.194 2.172 1.630 1.00 0.00 N ATOM 280 CA PHE A 22 6.397 1.899 2.407 1.00 0.00 C ATOM 281 C PHE A 22 7.289 0.890 1.691 1.00 0.00 C ATOM 282 O PHE A 22 6.996 -0.306 1.666 1.00 0.00 O ATOM 283 CB PHE A 22 6.024 1.373 3.795 1.00 0.00 C ATOM 284 CG PHE A 22 5.314 2.385 4.649 1.00 0.00 C ATOM 285 CD1 PHE A 22 6.030 3.313 5.386 1.00 0.00 C ATOM 286 CD2 PHE A 22 3.930 2.406 4.714 1.00 0.00 C ATOM 287 CE1 PHE A 22 5.380 4.246 6.173 1.00 0.00 C ATOM 288 CE2 PHE A 22 3.274 3.336 5.498 1.00 0.00 C ATOM 289 CZ PHE A 22 4.000 4.256 6.229 1.00 0.00 C ATOM 0 H PHE A 22 4.921 1.420 0.997 1.00 0.00 H new ATOM 0 HA PHE A 22 6.949 2.832 2.516 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.389 0.494 3.683 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.930 1.049 4.307 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.109 3.308 5.346 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.358 1.688 4.146 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.950 4.965 6.742 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.195 3.343 5.539 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.489 4.982 6.844 1.00 0.00 H new ATOM 299 N ARG A 23 8.379 1.380 1.110 1.00 0.00 N ATOM 300 CA ARG A 23 9.314 0.523 0.392 1.00 0.00 C ATOM 301 C ARG A 23 9.556 -0.776 1.155 1.00 0.00 C ATOM 302 O ARG A 23 9.752 -1.833 0.555 1.00 0.00 O ATOM 303 CB ARG A 23 10.641 1.252 0.170 1.00 0.00 C ATOM 304 CG ARG A 23 11.626 0.475 -0.689 1.00 0.00 C ATOM 305 CD ARG A 23 12.965 1.190 -0.784 1.00 0.00 C ATOM 306 NE ARG A 23 12.986 2.169 -1.867 1.00 0.00 N ATOM 307 CZ ARG A 23 13.947 3.074 -2.021 1.00 0.00 C ATOM 308 NH1 ARG A 23 14.960 3.122 -1.166 1.00 0.00 N ATOM 309 NH2 ARG A 23 13.897 3.932 -3.032 1.00 0.00 N ATOM 0 H ARG A 23 8.636 2.367 1.123 1.00 0.00 H new ATOM 0 HA ARG A 23 8.875 0.280 -0.576 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.443 2.215 -0.300 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.099 1.458 1.137 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.772 -0.520 -0.268 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.212 0.340 -1.688 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.177 1.690 0.161 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.757 0.458 -0.942 1.00 0.00 H new ATOM 0 HE ARG A 23 12.222 2.158 -2.542 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.003 2.463 -0.388 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.696 3.817 -1.286 1.00 0.00 H new ATOM 0 HH21 ARG A 23 13.120 3.898 -3.692 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.635 4.626 -3.149 1.00 0.00 H new ATOM 323 N TYR A 24 9.543 -0.689 2.480 1.00 0.00 N ATOM 324 CA TYR A 24 9.764 -1.856 3.325 1.00 0.00 C ATOM 325 C TYR A 24 8.507 -2.200 4.119 1.00 0.00 C ATOM 326 O TYR A 24 7.714 -1.323 4.458 1.00 0.00 O ATOM 327 CB TYR A 24 10.932 -1.606 4.281 1.00 0.00 C ATOM 328 CG TYR A 24 12.204 -1.181 3.584 1.00 0.00 C ATOM 329 CD1 TYR A 24 12.376 0.125 3.143 1.00 0.00 C ATOM 330 CD2 TYR A 24 13.236 -2.086 3.367 1.00 0.00 C ATOM 331 CE1 TYR A 24 13.536 0.518 2.505 1.00 0.00 C ATOM 332 CE2 TYR A 24 14.401 -1.702 2.731 1.00 0.00 C ATOM 333 CZ TYR A 24 14.546 -0.400 2.301 1.00 0.00 C ATOM 334 OH TYR A 24 15.704 -0.012 1.667 1.00 0.00 O ATOM 0 H TYR A 24 9.382 0.178 2.992 1.00 0.00 H new ATOM 0 HA TYR A 24 10.006 -2.700 2.679 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.646 -0.836 4.998 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.126 -2.515 4.850 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.588 0.846 3.302 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.126 -3.107 3.701 1.00 0.00 H new ATOM 0 HE1 TYR A 24 13.652 1.537 2.168 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.194 -2.418 2.572 1.00 0.00 H new ATOM 0 HH TYR A 24 16.314 -0.776 1.603 1.00 0.00 H new ATOM 344 N GLY A 25 8.334 -3.485 4.413 1.00 0.00 N ATOM 345 CA GLY A 25 7.173 -3.924 5.165 1.00 0.00 C ATOM 346 C GLY A 25 7.216 -3.476 6.612 1.00 0.00 C ATOM 347 O GLY A 25 6.201 -3.062 7.172 1.00 0.00 O ATOM 0 H GLY A 25 8.977 -4.230 4.144 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.270 -3.535 4.694 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.109 -5.011 5.126 1.00 0.00 H new ATOM 351 N SER A 26 8.395 -3.560 7.221 1.00 0.00 N ATOM 352 CA SER A 26 8.565 -3.165 8.614 1.00 0.00 C ATOM 353 C SER A 26 8.136 -1.716 8.825 1.00 0.00 C ATOM 354 O SER A 26 7.433 -1.398 9.784 1.00 0.00 O ATOM 355 CB SER A 26 10.023 -3.344 9.043 1.00 0.00 C ATOM 356 OG SER A 26 10.894 -2.592 8.216 1.00 0.00 O ATOM 0 H SER A 26 9.246 -3.898 6.771 1.00 0.00 H new ATOM 0 HA SER A 26 7.931 -3.806 9.227 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.141 -3.031 10.080 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.292 -4.399 8.996 1.00 0.00 H new ATOM 0 HG SER A 26 11.819 -2.722 8.512 1.00 0.00 H new ATOM 362 N SER A 27 8.566 -0.841 7.921 1.00 0.00 N ATOM 363 CA SER A 27 8.230 0.575 8.008 1.00 0.00 C ATOM 364 C SER A 27 6.721 0.770 8.113 1.00 0.00 C ATOM 365 O SER A 27 6.236 1.508 8.972 1.00 0.00 O ATOM 366 CB SER A 27 8.769 1.325 6.788 1.00 0.00 C ATOM 367 OG SER A 27 10.169 1.144 6.656 1.00 0.00 O ATOM 0 H SER A 27 9.148 -1.088 7.120 1.00 0.00 H new ATOM 0 HA SER A 27 8.694 0.978 8.908 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.267 0.970 5.888 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.544 2.387 6.881 1.00 0.00 H new ATOM 0 HG SER A 27 10.489 1.631 5.868 1.00 0.00 H new ATOM 373 N LEU A 28 5.982 0.104 7.232 1.00 0.00 N ATOM 374 CA LEU A 28 4.527 0.203 7.224 1.00 0.00 C ATOM 375 C LEU A 28 3.957 -0.032 8.619 1.00 0.00 C ATOM 376 O LEU A 28 3.339 0.856 9.208 1.00 0.00 O ATOM 377 CB LEU A 28 3.933 -0.808 6.241 1.00 0.00 C ATOM 378 CG LEU A 28 2.422 -1.028 6.336 1.00 0.00 C ATOM 379 CD1 LEU A 28 1.676 0.270 6.065 1.00 0.00 C ATOM 380 CD2 LEU A 28 1.980 -2.112 5.364 1.00 0.00 C ATOM 0 H LEU A 28 6.367 -0.510 6.514 1.00 0.00 H new ATOM 0 HA LEU A 28 4.258 1.211 6.907 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.170 -0.482 5.228 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.430 -1.766 6.392 1.00 0.00 H new ATOM 0 HG LEU A 28 2.184 -1.356 7.348 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.603 0.095 6.137 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.971 1.019 6.799 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.919 0.627 5.064 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.903 -2.256 5.445 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.231 -1.813 4.346 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.489 -3.045 5.604 1.00 0.00 H new ATOM 392 N THR A 29 4.171 -1.234 9.146 1.00 0.00 N ATOM 393 CA THR A 29 3.680 -1.585 10.472 1.00 0.00 C ATOM 394 C THR A 29 4.084 -0.538 11.503 1.00 0.00 C ATOM 395 O THR A 29 3.236 0.029 12.192 1.00 0.00 O ATOM 396 CB THR A 29 4.209 -2.961 10.921 1.00 0.00 C ATOM 397 OG1 THR A 29 3.765 -3.976 10.013 1.00 0.00 O ATOM 398 CG2 THR A 29 3.736 -3.290 12.329 1.00 0.00 C ATOM 0 H THR A 29 4.681 -1.980 8.674 1.00 0.00 H new ATOM 0 HA THR A 29 2.593 -1.625 10.406 1.00 0.00 H new ATOM 0 HB THR A 29 5.298 -2.925 10.921 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.107 -4.847 10.304 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.122 -4.266 12.624 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.100 -2.531 13.022 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.646 -3.309 12.352 1.00 0.00 H new ATOM 406 N VAL A 30 5.385 -0.284 11.605 1.00 0.00 N ATOM 407 CA VAL A 30 5.901 0.698 12.551 1.00 0.00 C ATOM 408 C VAL A 30 5.160 2.024 12.426 1.00 0.00 C ATOM 409 O VAL A 30 5.155 2.835 13.353 1.00 0.00 O ATOM 410 CB VAL A 30 7.407 0.942 12.341 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.910 2.024 13.285 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.188 -0.350 12.533 1.00 0.00 C ATOM 0 H VAL A 30 6.101 -0.745 11.044 1.00 0.00 H new ATOM 0 HA VAL A 30 5.742 0.290 13.549 1.00 0.00 H new ATOM 0 HB VAL A 30 7.562 1.285 11.318 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.976 2.182 13.122 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.372 2.952 13.094 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.743 1.713 14.316 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.250 -0.159 12.381 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.028 -0.725 13.544 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.846 -1.092 11.812 1.00 0.00 H new ATOM 422 N HIS A 31 4.534 2.240 11.273 1.00 0.00 N ATOM 423 CA HIS A 31 3.788 3.468 11.027 1.00 0.00 C ATOM 424 C HIS A 31 2.331 3.313 11.450 1.00 0.00 C ATOM 425 O HIS A 31 1.767 4.194 12.100 1.00 0.00 O ATOM 426 CB HIS A 31 3.864 3.848 9.547 1.00 0.00 C ATOM 427 CG HIS A 31 2.644 4.560 9.049 1.00 0.00 C ATOM 428 ND1 HIS A 31 2.578 5.930 8.908 1.00 0.00 N ATOM 429 CD2 HIS A 31 1.440 4.084 8.655 1.00 0.00 C ATOM 430 CE1 HIS A 31 1.385 6.266 8.451 1.00 0.00 C ATOM 431 NE2 HIS A 31 0.675 5.164 8.288 1.00 0.00 N ATOM 0 H HIS A 31 4.529 1.580 10.495 1.00 0.00 H new ATOM 0 HA HIS A 31 4.238 4.263 11.622 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.736 4.483 9.387 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.015 2.945 8.956 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.332 6.582 9.123 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.137 3.048 8.633 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.047 7.271 8.246 1.00 0.00 H new ATOM 439 N GLN A 32 1.727 2.189 11.078 1.00 0.00 N ATOM 440 CA GLN A 32 0.335 1.921 11.418 1.00 0.00 C ATOM 441 C GLN A 32 0.099 2.090 12.915 1.00 0.00 C ATOM 442 O GLN A 32 -1.043 2.175 13.368 1.00 0.00 O ATOM 443 CB GLN A 32 -0.054 0.507 10.985 1.00 0.00 C ATOM 444 CG GLN A 32 0.204 0.228 9.513 1.00 0.00 C ATOM 445 CD GLN A 32 -0.467 -1.043 9.033 1.00 0.00 C ATOM 446 OE1 GLN A 32 0.048 -2.144 9.230 1.00 0.00 O ATOM 447 NE2 GLN A 32 -1.625 -0.898 8.398 1.00 0.00 N ATOM 0 H GLN A 32 2.180 1.449 10.541 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.288 2.640 10.887 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.501 -0.213 11.585 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.112 0.350 11.196 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.154 1.069 8.920 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.278 0.153 9.344 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.016 0.033 8.256 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.123 -1.718 8.052 1.00 0.00 H new ATOM 456 N ARG A 33 1.185 2.138 13.679 1.00 0.00 N ATOM 457 CA ARG A 33 1.096 2.295 15.126 1.00 0.00 C ATOM 458 C ARG A 33 0.121 3.411 15.492 1.00 0.00 C ATOM 459 O ARG A 33 -0.617 3.307 16.472 1.00 0.00 O ATOM 460 CB ARG A 33 2.476 2.596 15.714 1.00 0.00 C ATOM 461 CG ARG A 33 3.460 1.446 15.575 1.00 0.00 C ATOM 462 CD ARG A 33 4.598 1.563 16.577 1.00 0.00 C ATOM 463 NE ARG A 33 5.659 2.447 16.100 1.00 0.00 N ATOM 464 CZ ARG A 33 6.510 3.073 16.905 1.00 0.00 C ATOM 465 NH1 ARG A 33 6.426 2.913 18.218 1.00 0.00 N ATOM 466 NH2 ARG A 33 7.449 3.861 16.396 1.00 0.00 N ATOM 0 H ARG A 33 2.137 2.070 13.320 1.00 0.00 H new ATOM 0 HA ARG A 33 0.726 1.360 15.546 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.887 3.477 15.221 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.366 2.844 16.770 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.939 0.500 15.723 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.865 1.432 14.563 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.210 1.940 17.523 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.011 0.574 16.773 1.00 0.00 H new ATOM 0 HE ARG A 33 5.751 2.591 15.094 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.706 2.308 18.613 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.081 3.395 18.833 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.517 3.986 15.386 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.102 4.341 17.015 1.00 0.00 H new ATOM 480 N ILE A 34 0.125 4.477 14.699 1.00 0.00 N ATOM 481 CA ILE A 34 -0.759 5.611 14.939 1.00 0.00 C ATOM 482 C ILE A 34 -2.217 5.230 14.707 1.00 0.00 C ATOM 483 O ILE A 34 -3.124 5.802 15.313 1.00 0.00 O ATOM 484 CB ILE A 34 -0.402 6.805 14.035 1.00 0.00 C ATOM 485 CG1 ILE A 34 -1.064 6.651 12.664 1.00 0.00 C ATOM 486 CG2 ILE A 34 1.108 6.925 13.888 1.00 0.00 C ATOM 487 CD1 ILE A 34 -0.442 5.568 11.810 1.00 0.00 C ATOM 0 H ILE A 34 0.731 4.579 13.885 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.623 5.902 15.981 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.777 7.717 14.499 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.122 6.429 12.803 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.005 7.601 12.132 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.345 7.774 13.246 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.558 7.075 14.869 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.504 6.012 13.443 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.962 5.516 10.853 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.610 5.798 11.640 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.525 4.609 12.321 1.00 0.00 H new ATOM 499 N HIS A 35 -2.437 4.258 13.827 1.00 0.00 N ATOM 500 CA HIS A 35 -3.786 3.798 13.516 1.00 0.00 C ATOM 501 C HIS A 35 -4.302 2.857 14.600 1.00 0.00 C ATOM 502 O HIS A 35 -5.507 2.637 14.724 1.00 0.00 O ATOM 503 CB HIS A 35 -3.807 3.093 12.160 1.00 0.00 C ATOM 504 CG HIS A 35 -3.504 4.001 11.008 1.00 0.00 C ATOM 505 ND1 HIS A 35 -4.158 5.198 10.800 1.00 0.00 N ATOM 506 CD2 HIS A 35 -2.610 3.883 9.998 1.00 0.00 C ATOM 507 CE1 HIS A 35 -3.680 5.775 9.713 1.00 0.00 C ATOM 508 NE2 HIS A 35 -2.739 4.998 9.207 1.00 0.00 N ATOM 0 H HIS A 35 -1.698 3.774 13.317 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.440 4.669 13.474 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.082 2.280 12.171 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.788 2.643 12.009 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -4.896 5.578 11.393 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.923 3.064 9.843 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.003 6.722 9.306 1.00 0.00 H new ATOM 516 N THR A 36 -3.382 2.303 15.384 1.00 0.00 N ATOM 517 CA THR A 36 -3.743 1.384 16.456 1.00 0.00 C ATOM 518 C THR A 36 -3.385 1.963 17.820 1.00 0.00 C ATOM 519 O THR A 36 -2.459 2.763 17.942 1.00 0.00 O ATOM 520 CB THR A 36 -3.044 0.022 16.288 1.00 0.00 C ATOM 521 OG1 THR A 36 -3.528 -0.901 17.269 1.00 0.00 O ATOM 522 CG2 THR A 36 -1.535 0.169 16.423 1.00 0.00 C ATOM 0 H THR A 36 -2.380 2.475 15.296 1.00 0.00 H new ATOM 0 HA THR A 36 -4.822 1.239 16.398 1.00 0.00 H new ATOM 0 HB THR A 36 -3.269 -0.357 15.291 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.080 -1.765 17.154 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.062 -0.805 16.301 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.166 0.850 15.656 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.295 0.568 17.409 1.00 0.00 H new ATOM 530 N GLY A 37 -4.125 1.551 18.845 1.00 0.00 N ATOM 531 CA GLY A 37 -3.869 2.039 20.188 1.00 0.00 C ATOM 532 C GLY A 37 -4.663 3.289 20.512 1.00 0.00 C ATOM 533 O GLY A 37 -5.512 3.278 21.402 1.00 0.00 O ATOM 0 H GLY A 37 -4.897 0.888 18.770 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.116 1.259 20.908 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.805 2.249 20.298 1.00 0.00 H new ATOM 537 N GLU A 38 -4.384 4.369 19.789 1.00 0.00 N ATOM 538 CA GLU A 38 -5.078 5.633 20.007 1.00 0.00 C ATOM 539 C GLU A 38 -6.279 5.762 19.075 1.00 0.00 C ATOM 540 O GLU A 38 -6.199 5.435 17.891 1.00 0.00 O ATOM 541 CB GLU A 38 -4.122 6.808 19.791 1.00 0.00 C ATOM 542 CG GLU A 38 -4.747 8.162 20.083 1.00 0.00 C ATOM 543 CD GLU A 38 -5.225 8.286 21.517 1.00 0.00 C ATOM 544 OE1 GLU A 38 -4.385 8.544 22.403 1.00 0.00 O ATOM 545 OE2 GLU A 38 -6.441 8.126 21.751 1.00 0.00 O ATOM 0 H GLU A 38 -3.683 4.394 19.048 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.436 5.649 21.036 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.247 6.676 20.428 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.770 6.794 18.759 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.019 8.946 19.878 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.588 8.323 19.408 1.00 0.00 H new ATOM 552 N LYS A 39 -7.393 6.242 19.618 1.00 0.00 N ATOM 553 CA LYS A 39 -8.612 6.416 18.838 1.00 0.00 C ATOM 554 C LYS A 39 -8.446 7.532 17.811 1.00 0.00 C ATOM 555 O LYS A 39 -8.268 8.701 18.153 1.00 0.00 O ATOM 556 CB LYS A 39 -9.792 6.728 19.760 1.00 0.00 C ATOM 557 CG LYS A 39 -11.078 7.045 19.017 1.00 0.00 C ATOM 558 CD LYS A 39 -12.249 7.208 19.972 1.00 0.00 C ATOM 559 CE LYS A 39 -13.472 7.771 19.264 1.00 0.00 C ATOM 560 NZ LYS A 39 -13.351 9.236 19.030 1.00 0.00 N ATOM 0 H LYS A 39 -7.476 6.518 20.597 1.00 0.00 H new ATOM 0 HA LYS A 39 -8.810 5.485 18.308 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -9.963 5.876 20.418 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -9.532 7.574 20.396 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -10.949 7.960 18.439 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -11.295 6.247 18.307 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -12.496 6.243 20.415 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -11.964 7.870 20.789 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -13.607 7.261 18.310 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -14.362 7.571 19.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -14.231 9.594 18.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -13.180 9.719 19.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -12.557 9.420 18.384 1.00 0.00 H new ATOM 574 N PRO A 40 -8.507 7.166 16.522 1.00 0.00 N ATOM 575 CA PRO A 40 -8.368 8.122 15.420 1.00 0.00 C ATOM 576 C PRO A 40 -9.566 9.060 15.312 1.00 0.00 C ATOM 577 O PRO A 40 -9.407 10.277 15.227 1.00 0.00 O ATOM 578 CB PRO A 40 -8.277 7.226 14.183 1.00 0.00 C ATOM 579 CG PRO A 40 -8.977 5.970 14.572 1.00 0.00 C ATOM 580 CD PRO A 40 -8.717 5.789 16.042 1.00 0.00 C ATOM 0 HA PRO A 40 -7.506 8.776 15.554 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -8.752 7.693 13.320 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -7.240 7.033 13.910 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -10.046 6.041 14.371 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -8.601 5.121 14.002 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -9.559 5.312 16.544 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -7.843 5.163 16.222 1.00 0.00 H new ATOM 588 N SER A 41 -10.764 8.485 15.316 1.00 0.00 N ATOM 589 CA SER A 41 -11.989 9.270 15.215 1.00 0.00 C ATOM 590 C SER A 41 -13.209 8.420 15.558 1.00 0.00 C ATOM 591 O SER A 41 -13.166 7.193 15.481 1.00 0.00 O ATOM 592 CB SER A 41 -12.135 9.847 13.805 1.00 0.00 C ATOM 593 OG SER A 41 -11.340 11.009 13.646 1.00 0.00 O ATOM 0 H SER A 41 -10.913 7.478 15.388 1.00 0.00 H new ATOM 0 HA SER A 41 -11.926 10.090 15.931 1.00 0.00 H new ATOM 0 HB2 SER A 41 -11.841 9.098 13.070 1.00 0.00 H new ATOM 0 HB3 SER A 41 -13.181 10.089 13.614 1.00 0.00 H new ATOM 0 HG SER A 41 -10.683 11.057 14.371 1.00 0.00 H new ATOM 599 N GLY A 42 -14.297 9.083 15.936 1.00 0.00 N ATOM 600 CA GLY A 42 -15.514 8.374 16.285 1.00 0.00 C ATOM 601 C GLY A 42 -16.645 8.650 15.315 1.00 0.00 C ATOM 602 O GLY A 42 -16.538 9.499 14.430 1.00 0.00 O ATOM 0 H GLY A 42 -14.358 10.099 16.007 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -15.313 7.303 16.308 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -15.823 8.662 17.290 1.00 0.00 H new ATOM 606 N PRO A 43 -17.759 7.921 15.475 1.00 0.00 N ATOM 607 CA PRO A 43 -18.936 8.073 14.614 1.00 0.00 C ATOM 608 C PRO A 43 -19.654 9.399 14.843 1.00 0.00 C ATOM 609 O PRO A 43 -20.094 9.693 15.954 1.00 0.00 O ATOM 610 CB PRO A 43 -19.831 6.902 15.026 1.00 0.00 C ATOM 611 CG PRO A 43 -19.427 6.591 16.426 1.00 0.00 C ATOM 612 CD PRO A 43 -17.956 6.891 16.509 1.00 0.00 C ATOM 0 HA PRO A 43 -18.670 8.072 13.557 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -20.886 7.171 14.969 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -19.685 6.043 14.372 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -19.989 7.195 17.138 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -19.627 5.547 16.667 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -17.675 7.255 17.497 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -17.353 6.004 16.313 1.00 0.00 H new ATOM 620 N SER A 44 -19.768 10.195 13.785 1.00 0.00 N ATOM 621 CA SER A 44 -20.431 11.491 13.872 1.00 0.00 C ATOM 622 C SER A 44 -21.906 11.325 14.224 1.00 0.00 C ATOM 623 O SER A 44 -22.518 10.303 13.914 1.00 0.00 O ATOM 624 CB SER A 44 -20.292 12.248 12.549 1.00 0.00 C ATOM 625 OG SER A 44 -18.930 12.414 12.197 1.00 0.00 O ATOM 0 H SER A 44 -19.410 9.966 12.858 1.00 0.00 H new ATOM 0 HA SER A 44 -19.950 12.065 14.664 1.00 0.00 H new ATOM 0 HB2 SER A 44 -20.811 11.705 11.759 1.00 0.00 H new ATOM 0 HB3 SER A 44 -20.771 13.224 12.633 1.00 0.00 H new ATOM 0 HG SER A 44 -18.868 12.899 11.348 1.00 0.00 H new ATOM 631 N SER A 45 -22.470 12.338 14.873 1.00 0.00 N ATOM 632 CA SER A 45 -23.873 12.304 15.271 1.00 0.00 C ATOM 633 C SER A 45 -24.364 13.699 15.648 1.00 0.00 C ATOM 634 O SER A 45 -23.569 14.593 15.936 1.00 0.00 O ATOM 635 CB SER A 45 -24.067 11.347 16.448 1.00 0.00 C ATOM 636 OG SER A 45 -23.257 11.721 17.549 1.00 0.00 O ATOM 0 H SER A 45 -21.978 13.192 15.135 1.00 0.00 H new ATOM 0 HA SER A 45 -24.458 11.949 14.423 1.00 0.00 H new ATOM 0 HB2 SER A 45 -25.115 11.343 16.748 1.00 0.00 H new ATOM 0 HB3 SER A 45 -23.820 10.331 16.139 1.00 0.00 H new ATOM 0 HG SER A 45 -23.401 11.094 18.289 1.00 0.00 H new ATOM 642 N GLY A 46 -25.682 13.876 15.645 1.00 0.00 N ATOM 643 CA GLY A 46 -26.258 15.163 15.988 1.00 0.00 C ATOM 644 C GLY A 46 -25.529 15.838 17.133 1.00 0.00 C ATOM 645 O GLY A 46 -26.181 16.295 18.071 1.00 0.00 O ATOM 0 H GLY A 46 -26.361 13.151 15.411 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -26.235 15.813 15.113 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -27.306 15.029 16.257 1.00 0.00 H new TER 649 GLY A 46 HETATM 650 ZN ZN A 201 -1.321 4.684 7.905 1.00 0.00 ZN