USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 309 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 Set 1.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -122:sc= 0.0593 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 31:sc= 1.13 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 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -133:sc= -0.286 (180deg=-1.82!) USER MOD Single : A 20 LYS NZ :NH3+ 161:sc= -0.0292 (180deg=-0.242) USER MOD Single : A 24 GLN : amide:sc= -0.316 X(o=-0.32,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.00423 USER MOD Single : A 27 HIS : no HD1:sc= -0.154 X(o=-0.15,f=0) USER MOD Single : A 30 GLN : amide:sc= -2.48! C(o=-2.5!,f=-3.3!) USER MOD Single : A 32 GLN : amide:sc= -0.495 K(o=-0.5,f=-2.3) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot -61:sc= 0.985 USER MOD Single : A 44 SER OG : rot 62:sc= 0.541 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.079 -34.394 -5.990 1.00 0.00 N ATOM 2 CA GLY A 1 -3.116 -34.740 -4.581 1.00 0.00 C ATOM 3 C GLY A 1 -3.719 -33.640 -3.730 1.00 0.00 C ATOM 4 O GLY A 1 -4.356 -32.723 -4.249 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.606 -35.105 -6.536 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.512 -33.459 -6.129 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.092 -34.370 -6.316 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.694 -35.655 -4.450 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.104 -34.950 -4.235 1.00 0.00 H new ATOM 8 N SER A 2 -3.518 -33.731 -2.419 1.00 0.00 N ATOM 9 CA SER A 2 -4.051 -32.738 -1.494 1.00 0.00 C ATOM 10 C SER A 2 -3.081 -31.573 -1.328 1.00 0.00 C ATOM 11 O SER A 2 -2.164 -31.627 -0.508 1.00 0.00 O ATOM 12 CB SER A 2 -4.334 -33.379 -0.133 1.00 0.00 C ATOM 13 OG SER A 2 -5.314 -34.397 -0.243 1.00 0.00 O ATOM 0 H SER A 2 -2.990 -34.482 -1.974 1.00 0.00 H new ATOM 0 HA SER A 2 -4.983 -32.355 -1.909 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.414 -33.798 0.274 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.674 -32.617 0.568 1.00 0.00 H new ATOM 0 HG SER A 2 -5.476 -34.792 0.639 1.00 0.00 H new ATOM 19 N SER A 3 -3.289 -30.521 -2.113 1.00 0.00 N ATOM 20 CA SER A 3 -2.431 -29.343 -2.057 1.00 0.00 C ATOM 21 C SER A 3 -2.948 -28.343 -1.028 1.00 0.00 C ATOM 22 O SER A 3 -2.260 -28.017 -0.062 1.00 0.00 O ATOM 23 CB SER A 3 -2.349 -28.680 -3.433 1.00 0.00 C ATOM 24 OG SER A 3 -1.414 -27.616 -3.431 1.00 0.00 O ATOM 0 H SER A 3 -4.044 -30.460 -2.796 1.00 0.00 H new ATOM 0 HA SER A 3 -1.434 -29.664 -1.756 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.061 -29.420 -4.180 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.332 -28.304 -3.718 1.00 0.00 H new ATOM 0 HG SER A 3 -1.379 -27.210 -4.322 1.00 0.00 H new ATOM 30 N GLY A 4 -4.167 -27.858 -1.244 1.00 0.00 N ATOM 31 CA GLY A 4 -4.757 -26.899 -0.328 1.00 0.00 C ATOM 32 C GLY A 4 -5.897 -26.122 -0.957 1.00 0.00 C ATOM 33 O GLY A 4 -5.696 -25.378 -1.917 1.00 0.00 O ATOM 0 H GLY A 4 -4.756 -28.112 -2.037 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.122 -27.422 0.556 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.989 -26.203 0.009 1.00 0.00 H new ATOM 37 N SER A 5 -7.099 -26.297 -0.416 1.00 0.00 N ATOM 38 CA SER A 5 -8.277 -25.610 -0.934 1.00 0.00 C ATOM 39 C SER A 5 -8.872 -24.682 0.120 1.00 0.00 C ATOM 40 O SER A 5 -9.492 -25.133 1.083 1.00 0.00 O ATOM 41 CB SER A 5 -9.328 -26.627 -1.386 1.00 0.00 C ATOM 42 OG SER A 5 -9.830 -27.365 -0.285 1.00 0.00 O ATOM 0 H SER A 5 -7.283 -26.908 0.380 1.00 0.00 H new ATOM 0 HA SER A 5 -7.970 -25.009 -1.790 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.148 -26.110 -1.885 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.889 -27.308 -2.115 1.00 0.00 H new ATOM 0 HG SER A 5 -9.808 -26.807 0.520 1.00 0.00 H new ATOM 48 N SER A 6 -8.677 -23.380 -0.069 1.00 0.00 N ATOM 49 CA SER A 6 -9.190 -22.387 0.867 1.00 0.00 C ATOM 50 C SER A 6 -10.648 -22.054 0.561 1.00 0.00 C ATOM 51 O SER A 6 -11.115 -22.237 -0.562 1.00 0.00 O ATOM 52 CB SER A 6 -8.342 -21.115 0.809 1.00 0.00 C ATOM 53 OG SER A 6 -7.121 -21.284 1.508 1.00 0.00 O ATOM 0 H SER A 6 -8.168 -22.989 -0.862 1.00 0.00 H new ATOM 0 HA SER A 6 -9.134 -22.807 1.871 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.137 -20.858 -0.230 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.899 -20.283 1.240 1.00 0.00 H new ATOM 0 HG SER A 6 -6.596 -20.458 1.455 1.00 0.00 H new ATOM 59 N GLY A 7 -11.361 -21.563 1.570 1.00 0.00 N ATOM 60 CA GLY A 7 -12.757 -21.213 1.390 1.00 0.00 C ATOM 61 C GLY A 7 -13.089 -19.846 1.956 1.00 0.00 C ATOM 62 O GLY A 7 -13.580 -18.972 1.240 1.00 0.00 O ATOM 0 H GLY A 7 -10.996 -21.402 2.509 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.999 -21.232 0.327 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.382 -21.964 1.873 1.00 0.00 H new ATOM 66 N THR A 8 -12.823 -19.660 3.245 1.00 0.00 N ATOM 67 CA THR A 8 -13.099 -18.391 3.907 1.00 0.00 C ATOM 68 C THR A 8 -12.657 -17.214 3.045 1.00 0.00 C ATOM 69 O THR A 8 -13.437 -16.301 2.776 1.00 0.00 O ATOM 70 CB THR A 8 -12.394 -18.305 5.274 1.00 0.00 C ATOM 71 OG1 THR A 8 -12.777 -19.415 6.093 1.00 0.00 O ATOM 72 CG2 THR A 8 -12.741 -17.003 5.980 1.00 0.00 C ATOM 0 H THR A 8 -12.417 -20.372 3.851 1.00 0.00 H new ATOM 0 HA THR A 8 -14.177 -18.342 4.059 1.00 0.00 H new ATOM 0 HB THR A 8 -11.317 -18.333 5.106 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.323 -19.354 6.960 1.00 0.00 H new ATOM 0 HG21 THR A 8 -12.232 -16.964 6.943 1.00 0.00 H new ATOM 0 HG22 THR A 8 -12.422 -16.160 5.367 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.818 -16.950 6.137 1.00 0.00 H new ATOM 80 N GLY A 9 -11.399 -17.241 2.614 1.00 0.00 N ATOM 81 CA GLY A 9 -10.876 -16.170 1.786 1.00 0.00 C ATOM 82 C GLY A 9 -10.298 -15.033 2.606 1.00 0.00 C ATOM 83 O GLY A 9 -9.511 -15.259 3.524 1.00 0.00 O ATOM 0 H GLY A 9 -10.733 -17.985 2.823 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.104 -16.568 1.127 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.672 -15.786 1.148 1.00 0.00 H new ATOM 87 N GLU A 10 -10.689 -13.807 2.272 1.00 0.00 N ATOM 88 CA GLU A 10 -10.202 -12.631 2.983 1.00 0.00 C ATOM 89 C GLU A 10 -10.997 -11.389 2.589 1.00 0.00 C ATOM 90 O GLU A 10 -11.850 -11.439 1.703 1.00 0.00 O ATOM 91 CB GLU A 10 -8.716 -12.411 2.694 1.00 0.00 C ATOM 92 CG GLU A 10 -8.428 -12.003 1.259 1.00 0.00 C ATOM 93 CD GLU A 10 -6.951 -12.056 0.922 1.00 0.00 C ATOM 94 OE1 GLU A 10 -6.282 -13.024 1.341 1.00 0.00 O ATOM 95 OE2 GLU A 10 -6.464 -11.131 0.239 1.00 0.00 O ATOM 0 H GLU A 10 -11.341 -13.603 1.514 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.335 -12.803 4.051 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.334 -11.642 3.365 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.171 -13.328 2.918 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.975 -12.659 0.582 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.799 -10.992 1.091 1.00 0.00 H new ATOM 102 N LYS A 11 -10.710 -10.275 3.254 1.00 0.00 N ATOM 103 CA LYS A 11 -11.396 -9.018 2.975 1.00 0.00 C ATOM 104 C LYS A 11 -10.875 -8.389 1.687 1.00 0.00 C ATOM 105 O LYS A 11 -9.721 -8.575 1.299 1.00 0.00 O ATOM 106 CB LYS A 11 -11.214 -8.044 4.141 1.00 0.00 C ATOM 107 CG LYS A 11 -11.907 -8.489 5.418 1.00 0.00 C ATOM 108 CD LYS A 11 -13.416 -8.356 5.309 1.00 0.00 C ATOM 109 CE LYS A 11 -14.123 -9.094 6.435 1.00 0.00 C ATOM 110 NZ LYS A 11 -14.325 -8.225 7.628 1.00 0.00 N ATOM 0 H LYS A 11 -10.007 -10.217 3.990 1.00 0.00 H new ATOM 0 HA LYS A 11 -12.458 -9.232 2.851 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.149 -7.922 4.339 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.598 -7.066 3.850 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.647 -9.526 5.632 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.548 -7.891 6.255 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.692 -7.302 5.334 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.749 -8.750 4.349 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.089 -9.456 6.082 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.539 -9.969 6.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.810 -8.765 8.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.402 -7.900 7.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -14.904 -7.402 7.364 1.00 0.00 H new ATOM 124 N PRO A 12 -11.742 -7.624 1.008 1.00 0.00 N ATOM 125 CA PRO A 12 -11.391 -6.950 -0.246 1.00 0.00 C ATOM 126 C PRO A 12 -10.401 -5.809 -0.033 1.00 0.00 C ATOM 127 O PRO A 12 -9.933 -5.194 -0.991 1.00 0.00 O ATOM 128 CB PRO A 12 -12.732 -6.408 -0.746 1.00 0.00 C ATOM 129 CG PRO A 12 -13.560 -6.255 0.483 1.00 0.00 C ATOM 130 CD PRO A 12 -13.133 -7.358 1.411 1.00 0.00 C ATOM 0 HA PRO A 12 -10.901 -7.625 -0.948 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.607 -5.455 -1.260 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.197 -7.094 -1.454 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.403 -5.278 0.940 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.622 -6.331 0.250 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.197 -7.052 2.455 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.760 -8.243 1.299 1.00 0.00 H new ATOM 138 N TYR A 13 -10.088 -5.533 1.228 1.00 0.00 N ATOM 139 CA TYR A 13 -9.155 -4.464 1.567 1.00 0.00 C ATOM 140 C TYR A 13 -7.898 -5.026 2.223 1.00 0.00 C ATOM 141 O TYR A 13 -7.949 -5.564 3.328 1.00 0.00 O ATOM 142 CB TYR A 13 -9.823 -3.453 2.500 1.00 0.00 C ATOM 143 CG TYR A 13 -11.207 -3.040 2.055 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.395 -2.317 0.884 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.328 -3.374 2.806 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.658 -1.937 0.473 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.595 -2.999 2.402 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.755 -2.280 1.236 1.00 0.00 C ATOM 149 OH TYR A 13 -15.015 -1.905 0.830 1.00 0.00 O ATOM 0 H TYR A 13 -10.466 -6.034 2.032 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.867 -3.961 0.644 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.885 -3.881 3.501 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.194 -2.566 2.571 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.538 -2.047 0.284 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -12.207 -3.936 3.720 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.786 -1.375 -0.440 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.456 -3.268 2.996 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.676 -2.226 1.478 1.00 0.00 H new ATOM 159 N GLU A 14 -6.769 -4.896 1.532 1.00 0.00 N ATOM 160 CA GLU A 14 -5.498 -5.391 2.048 1.00 0.00 C ATOM 161 C GLU A 14 -4.361 -4.432 1.703 1.00 0.00 C ATOM 162 O GLU A 14 -4.411 -3.730 0.693 1.00 0.00 O ATOM 163 CB GLU A 14 -5.198 -6.780 1.480 1.00 0.00 C ATOM 164 CG GLU A 14 -4.346 -7.641 2.397 1.00 0.00 C ATOM 165 CD GLU A 14 -3.625 -8.749 1.654 1.00 0.00 C ATOM 166 OE1 GLU A 14 -3.311 -8.554 0.461 1.00 0.00 O ATOM 167 OE2 GLU A 14 -3.376 -9.809 2.264 1.00 0.00 O ATOM 0 H GLU A 14 -6.709 -4.453 0.615 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.577 -5.459 3.133 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.139 -7.294 1.283 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.689 -6.670 0.522 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.614 -7.012 2.903 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.978 -8.078 3.169 1.00 0.00 H new ATOM 174 N CYS A 15 -3.338 -4.409 2.551 1.00 0.00 N ATOM 175 CA CYS A 15 -2.189 -3.537 2.339 1.00 0.00 C ATOM 176 C CYS A 15 -1.139 -4.223 1.469 1.00 0.00 C ATOM 177 O CYS A 15 -0.242 -4.898 1.974 1.00 0.00 O ATOM 178 CB CYS A 15 -1.572 -3.136 3.680 1.00 0.00 C ATOM 179 SG CYS A 15 -0.578 -1.611 3.615 1.00 0.00 S ATOM 0 H CYS A 15 -3.281 -4.984 3.391 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.535 -2.641 1.823 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.370 -3.006 4.411 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.943 -3.952 4.037 1.00 0.00 H new ATOM 184 N LYS A 16 -1.258 -4.045 0.157 1.00 0.00 N ATOM 185 CA LYS A 16 -0.319 -4.644 -0.785 1.00 0.00 C ATOM 186 C LYS A 16 1.115 -4.248 -0.449 1.00 0.00 C ATOM 187 O LYS A 16 2.066 -4.871 -0.921 1.00 0.00 O ATOM 188 CB LYS A 16 -0.657 -4.215 -2.214 1.00 0.00 C ATOM 189 CG LYS A 16 0.322 -4.736 -3.252 1.00 0.00 C ATOM 190 CD LYS A 16 -0.245 -4.626 -4.658 1.00 0.00 C ATOM 191 CE LYS A 16 -0.362 -3.175 -5.099 1.00 0.00 C ATOM 192 NZ LYS A 16 -1.635 -2.555 -4.636 1.00 0.00 N ATOM 0 H LYS A 16 -1.996 -3.491 -0.278 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.405 -5.728 -0.707 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.659 -4.566 -2.463 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.680 -3.126 -2.262 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.254 -4.174 -3.189 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.563 -5.777 -3.036 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.396 -5.168 -5.353 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.227 -5.099 -4.694 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.482 -2.607 -4.707 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.306 -3.120 -6.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.080 -2.045 -5.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.279 -3.297 -4.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.436 -1.889 -3.862 1.00 0.00 H new ATOM 206 N GLU A 17 1.263 -3.211 0.368 1.00 0.00 N ATOM 207 CA GLU A 17 2.582 -2.734 0.766 1.00 0.00 C ATOM 208 C GLU A 17 3.239 -3.704 1.744 1.00 0.00 C ATOM 209 O GLU A 17 4.372 -4.141 1.536 1.00 0.00 O ATOM 210 CB GLU A 17 2.477 -1.346 1.401 1.00 0.00 C ATOM 211 CG GLU A 17 1.852 -0.304 0.488 1.00 0.00 C ATOM 212 CD GLU A 17 2.869 0.367 -0.414 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.715 -0.348 -0.990 1.00 0.00 O ATOM 214 OE2 GLU A 17 2.818 1.608 -0.544 1.00 0.00 O ATOM 0 H GLU A 17 0.486 -2.685 0.767 1.00 0.00 H new ATOM 0 HA GLU A 17 3.202 -2.671 -0.128 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.886 -1.417 2.314 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.473 -1.012 1.691 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.085 -0.777 -0.125 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.354 0.453 1.094 1.00 0.00 H new ATOM 221 N CYS A 18 2.520 -4.037 2.811 1.00 0.00 N ATOM 222 CA CYS A 18 3.032 -4.954 3.822 1.00 0.00 C ATOM 223 C CYS A 18 2.256 -6.268 3.807 1.00 0.00 C ATOM 224 O CYS A 18 2.843 -7.348 3.874 1.00 0.00 O ATOM 225 CB CYS A 18 2.946 -4.315 5.210 1.00 0.00 C ATOM 226 SG CYS A 18 1.252 -3.896 5.732 1.00 0.00 S ATOM 0 H CYS A 18 1.581 -3.685 2.998 1.00 0.00 H new ATOM 0 HA CYS A 18 4.076 -5.165 3.590 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.381 -4.997 5.940 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.552 -3.409 5.219 1.00 0.00 H new ATOM 231 N GLY A 19 0.934 -6.168 3.717 1.00 0.00 N ATOM 232 CA GLY A 19 0.099 -7.355 3.693 1.00 0.00 C ATOM 233 C GLY A 19 -0.817 -7.444 4.898 1.00 0.00 C ATOM 234 O GLY A 19 -0.730 -8.386 5.686 1.00 0.00 O ATOM 0 H GLY A 19 0.426 -5.286 3.660 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.501 -7.355 2.783 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.733 -8.241 3.656 1.00 0.00 H new ATOM 238 N LYS A 20 -1.697 -6.459 5.044 1.00 0.00 N ATOM 239 CA LYS A 20 -2.633 -6.428 6.161 1.00 0.00 C ATOM 240 C LYS A 20 -4.056 -6.179 5.671 1.00 0.00 C ATOM 241 O LYS A 20 -4.322 -5.195 4.982 1.00 0.00 O ATOM 242 CB LYS A 20 -2.229 -5.343 7.162 1.00 0.00 C ATOM 243 CG LYS A 20 -2.845 -5.526 8.538 1.00 0.00 C ATOM 244 CD LYS A 20 -1.979 -4.906 9.623 1.00 0.00 C ATOM 245 CE LYS A 20 -2.315 -5.471 10.994 1.00 0.00 C ATOM 246 NZ LYS A 20 -1.879 -6.889 11.132 1.00 0.00 N ATOM 0 H LYS A 20 -1.781 -5.671 4.402 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.602 -7.399 6.656 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.143 -5.334 7.257 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.522 -4.370 6.768 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.836 -5.072 8.558 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.978 -6.589 8.740 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.928 -5.089 9.400 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.120 -3.825 9.629 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.834 -4.867 11.763 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.390 -5.404 11.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.824 -7.139 12.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.565 -7.511 10.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.943 -7.009 10.694 1.00 0.00 H new ATOM 260 N ALA A 21 -4.967 -7.076 6.034 1.00 0.00 N ATOM 261 CA ALA A 21 -6.364 -6.951 5.635 1.00 0.00 C ATOM 262 C ALA A 21 -7.183 -6.254 6.715 1.00 0.00 C ATOM 263 O ALA A 21 -7.022 -6.528 7.905 1.00 0.00 O ATOM 264 CB ALA A 21 -6.949 -8.321 5.327 1.00 0.00 C ATOM 0 H ALA A 21 -4.763 -7.897 6.604 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.406 -6.339 4.734 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.992 -8.213 5.031 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.387 -8.782 4.515 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.887 -8.951 6.215 1.00 0.00 H new ATOM 270 N PHE A 22 -8.063 -5.351 6.294 1.00 0.00 N ATOM 271 CA PHE A 22 -8.907 -4.613 7.227 1.00 0.00 C ATOM 272 C PHE A 22 -10.378 -4.736 6.843 1.00 0.00 C ATOM 273 O PHE A 22 -10.724 -4.750 5.661 1.00 0.00 O ATOM 274 CB PHE A 22 -8.499 -3.139 7.260 1.00 0.00 C ATOM 275 CG PHE A 22 -7.070 -2.921 7.668 1.00 0.00 C ATOM 276 CD1 PHE A 22 -6.051 -2.975 6.730 1.00 0.00 C ATOM 277 CD2 PHE A 22 -6.745 -2.664 8.991 1.00 0.00 C ATOM 278 CE1 PHE A 22 -4.735 -2.775 7.103 1.00 0.00 C ATOM 279 CE2 PHE A 22 -5.431 -2.463 9.369 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.425 -2.520 8.424 1.00 0.00 C ATOM 0 H PHE A 22 -8.210 -5.113 5.313 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.771 -5.043 8.219 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.657 -2.705 6.273 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.151 -2.605 7.951 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.288 -3.176 5.696 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.527 -2.620 9.734 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.950 -2.818 6.362 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.191 -2.261 10.402 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.397 -2.365 8.718 1.00 0.00 H new ATOM 290 N SER A 23 -11.241 -4.827 7.850 1.00 0.00 N ATOM 291 CA SER A 23 -12.675 -4.954 7.619 1.00 0.00 C ATOM 292 C SER A 23 -13.174 -3.858 6.681 1.00 0.00 C ATOM 293 O SER A 23 -13.916 -4.126 5.737 1.00 0.00 O ATOM 294 CB SER A 23 -13.434 -4.890 8.945 1.00 0.00 C ATOM 295 OG SER A 23 -14.812 -5.165 8.758 1.00 0.00 O ATOM 0 H SER A 23 -10.972 -4.815 8.834 1.00 0.00 H new ATOM 0 HA SER A 23 -12.858 -5.921 7.150 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.009 -5.608 9.646 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.314 -3.902 9.389 1.00 0.00 H new ATOM 0 HG SER A 23 -15.275 -5.119 9.621 1.00 0.00 H new ATOM 301 N GLN A 24 -12.759 -2.624 6.950 1.00 0.00 N ATOM 302 CA GLN A 24 -13.164 -1.488 6.132 1.00 0.00 C ATOM 303 C GLN A 24 -11.971 -0.905 5.381 1.00 0.00 C ATOM 304 O GLN A 24 -10.818 -1.132 5.752 1.00 0.00 O ATOM 305 CB GLN A 24 -13.809 -0.409 7.004 1.00 0.00 C ATOM 306 CG GLN A 24 -15.283 -0.653 7.282 1.00 0.00 C ATOM 307 CD GLN A 24 -16.059 0.633 7.488 1.00 0.00 C ATOM 308 OE1 GLN A 24 -17.230 0.731 7.119 1.00 0.00 O ATOM 309 NE2 GLN A 24 -15.409 1.628 8.081 1.00 0.00 N ATOM 0 H GLN A 24 -12.143 -2.386 7.727 1.00 0.00 H new ATOM 0 HA GLN A 24 -13.893 -1.840 5.402 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -13.274 -0.351 7.952 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -13.695 0.558 6.514 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.719 -1.207 6.450 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -15.383 -1.279 8.169 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.439 1.503 8.370 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.880 2.517 8.247 1.00 0.00 H new ATOM 318 N THR A 25 -12.254 -0.153 4.322 1.00 0.00 N ATOM 319 CA THR A 25 -11.205 0.460 3.518 1.00 0.00 C ATOM 320 C THR A 25 -10.498 1.569 4.289 1.00 0.00 C ATOM 321 O THR A 25 -9.282 1.735 4.186 1.00 0.00 O ATOM 322 CB THR A 25 -11.769 1.041 2.207 1.00 0.00 C ATOM 323 OG1 THR A 25 -10.709 1.598 1.422 1.00 0.00 O ATOM 324 CG2 THR A 25 -12.811 2.112 2.494 1.00 0.00 C ATOM 0 H THR A 25 -13.202 0.046 4.001 1.00 0.00 H new ATOM 0 HA THR A 25 -10.489 -0.327 3.280 1.00 0.00 H new ATOM 0 HB THR A 25 -12.245 0.232 1.652 1.00 0.00 H new ATOM 0 HG1 THR A 25 -11.076 1.964 0.590 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.195 2.507 1.554 1.00 0.00 H new ATOM 0 HG22 THR A 25 -13.631 1.678 3.067 1.00 0.00 H new ATOM 0 HG23 THR A 25 -12.355 2.919 3.068 1.00 0.00 H new ATOM 332 N THR A 26 -11.267 2.327 5.064 1.00 0.00 N ATOM 333 CA THR A 26 -10.715 3.421 5.853 1.00 0.00 C ATOM 334 C THR A 26 -9.650 2.918 6.821 1.00 0.00 C ATOM 335 O THR A 26 -8.675 3.615 7.104 1.00 0.00 O ATOM 336 CB THR A 26 -11.814 4.149 6.650 1.00 0.00 C ATOM 337 OG1 THR A 26 -12.700 3.196 7.247 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.602 5.089 5.751 1.00 0.00 C ATOM 0 H THR A 26 -12.275 2.203 5.162 1.00 0.00 H new ATOM 0 HA THR A 26 -10.262 4.120 5.150 1.00 0.00 H new ATOM 0 HB THR A 26 -11.335 4.737 7.432 1.00 0.00 H new ATOM 0 HG1 THR A 26 -13.395 3.667 7.753 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.372 5.592 6.336 1.00 0.00 H new ATOM 0 HG22 THR A 26 -11.929 5.832 5.323 1.00 0.00 H new ATOM 0 HG23 THR A 26 -13.070 4.518 4.949 1.00 0.00 H new ATOM 346 N HIS A 27 -9.842 1.703 7.325 1.00 0.00 N ATOM 347 CA HIS A 27 -8.895 1.106 8.261 1.00 0.00 C ATOM 348 C HIS A 27 -7.590 0.747 7.558 1.00 0.00 C ATOM 349 O HIS A 27 -6.545 0.613 8.197 1.00 0.00 O ATOM 350 CB HIS A 27 -9.501 -0.141 8.905 1.00 0.00 C ATOM 351 CG HIS A 27 -10.309 0.151 10.133 1.00 0.00 C ATOM 352 ND1 HIS A 27 -9.781 0.120 11.406 1.00 0.00 N ATOM 353 CD2 HIS A 27 -11.613 0.483 10.276 1.00 0.00 C ATOM 354 CE1 HIS A 27 -10.726 0.418 12.280 1.00 0.00 C ATOM 355 NE2 HIS A 27 -11.847 0.643 11.619 1.00 0.00 N ATOM 0 H HIS A 27 -10.644 1.113 7.102 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.678 1.839 9.038 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -10.134 -0.646 8.175 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.699 -0.832 9.164 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -12.335 0.600 9.481 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.603 0.469 13.352 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.742 0.895 12.039 1.00 0.00 H new ATOM 363 N LEU A 28 -7.656 0.591 6.241 1.00 0.00 N ATOM 364 CA LEU A 28 -6.479 0.247 5.451 1.00 0.00 C ATOM 365 C LEU A 28 -5.726 1.501 5.020 1.00 0.00 C ATOM 366 O LEU A 28 -4.499 1.559 5.102 1.00 0.00 O ATOM 367 CB LEU A 28 -6.886 -0.565 4.220 1.00 0.00 C ATOM 368 CG LEU A 28 -5.830 -0.697 3.123 1.00 0.00 C ATOM 369 CD1 LEU A 28 -4.515 -1.193 3.705 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.315 -1.631 2.024 1.00 0.00 C ATOM 0 H LEU A 28 -8.512 0.697 5.697 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.818 -0.355 6.074 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.168 -1.566 4.547 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.776 -0.109 3.787 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.662 0.288 2.687 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.775 -1.281 2.909 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.159 -0.486 4.455 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.667 -2.168 4.168 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.550 -1.713 1.252 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.512 -2.617 2.445 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.231 -1.234 1.587 1.00 0.00 H new ATOM 382 N ILE A 29 -6.469 2.503 4.563 1.00 0.00 N ATOM 383 CA ILE A 29 -5.872 3.758 4.123 1.00 0.00 C ATOM 384 C ILE A 29 -5.144 4.452 5.269 1.00 0.00 C ATOM 385 O ILE A 29 -4.082 5.042 5.075 1.00 0.00 O ATOM 386 CB ILE A 29 -6.932 4.715 3.547 1.00 0.00 C ATOM 387 CG1 ILE A 29 -7.688 4.043 2.400 1.00 0.00 C ATOM 388 CG2 ILE A 29 -6.280 6.006 3.075 1.00 0.00 C ATOM 389 CD1 ILE A 29 -9.045 4.655 2.129 1.00 0.00 C ATOM 0 H ILE A 29 -7.486 2.470 4.488 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.156 3.509 3.339 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.646 4.958 4.334 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.085 4.102 1.494 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.815 2.985 2.630 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.042 6.672 2.671 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.783 6.491 3.915 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.547 5.781 2.301 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.523 4.128 1.303 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.666 4.572 3.021 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.924 5.706 1.867 1.00 0.00 H new ATOM 401 N GLN A 30 -5.724 4.377 6.462 1.00 0.00 N ATOM 402 CA GLN A 30 -5.130 4.998 7.641 1.00 0.00 C ATOM 403 C GLN A 30 -3.744 4.425 7.917 1.00 0.00 C ATOM 404 O GLN A 30 -2.773 5.168 8.065 1.00 0.00 O ATOM 405 CB GLN A 30 -6.032 4.794 8.860 1.00 0.00 C ATOM 406 CG GLN A 30 -6.243 3.334 9.223 1.00 0.00 C ATOM 407 CD GLN A 30 -7.247 3.150 10.344 1.00 0.00 C ATOM 408 OE1 GLN A 30 -8.204 3.915 10.467 1.00 0.00 O ATOM 409 NE2 GLN A 30 -7.033 2.133 11.170 1.00 0.00 N ATOM 0 H GLN A 30 -6.604 3.893 6.638 1.00 0.00 H new ATOM 0 HA GLN A 30 -5.030 6.066 7.447 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.597 5.313 9.714 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.000 5.255 8.666 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.584 2.790 8.342 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.290 2.896 9.519 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.227 1.524 11.031 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.675 1.961 11.944 1.00 0.00 H new ATOM 418 N HIS A 31 -3.659 3.101 7.986 1.00 0.00 N ATOM 419 CA HIS A 31 -2.391 2.428 8.244 1.00 0.00 C ATOM 420 C HIS A 31 -1.372 2.753 7.156 1.00 0.00 C ATOM 421 O HIS A 31 -0.190 2.948 7.439 1.00 0.00 O ATOM 422 CB HIS A 31 -2.600 0.916 8.330 1.00 0.00 C ATOM 423 CG HIS A 31 -1.363 0.123 8.036 1.00 0.00 C ATOM 424 ND1 HIS A 31 -0.489 -0.298 9.015 1.00 0.00 N ATOM 425 CD2 HIS A 31 -0.857 -0.326 6.864 1.00 0.00 C ATOM 426 CE1 HIS A 31 0.502 -0.971 8.458 1.00 0.00 C ATOM 427 NE2 HIS A 31 0.302 -1.003 7.153 1.00 0.00 N ATOM 0 H HIS A 31 -4.453 2.472 7.867 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.004 2.788 9.197 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.955 0.663 9.329 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.383 0.625 7.630 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.591 -0.118 10.014 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.285 -0.179 5.883 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.334 -1.419 8.981 1.00 0.00 H new ATOM 435 N GLN A 32 -1.839 2.807 5.913 1.00 0.00 N ATOM 436 CA GLN A 32 -0.967 3.106 4.783 1.00 0.00 C ATOM 437 C GLN A 32 -0.097 4.325 5.074 1.00 0.00 C ATOM 438 O GLN A 32 0.942 4.522 4.444 1.00 0.00 O ATOM 439 CB GLN A 32 -1.797 3.347 3.521 1.00 0.00 C ATOM 440 CG GLN A 32 -2.262 2.067 2.845 1.00 0.00 C ATOM 441 CD GLN A 32 -3.277 2.322 1.748 1.00 0.00 C ATOM 442 OE1 GLN A 32 -3.673 3.462 1.505 1.00 0.00 O ATOM 443 NE2 GLN A 32 -3.704 1.258 1.077 1.00 0.00 N ATOM 0 H GLN A 32 -2.815 2.648 5.663 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.315 2.247 4.622 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.668 3.949 3.779 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.206 3.928 2.813 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.400 1.549 2.424 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.699 1.404 3.592 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.349 0.331 1.312 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.387 1.368 0.327 1.00 0.00 H new ATOM 452 N ARG A 33 -0.529 5.139 6.032 1.00 0.00 N ATOM 453 CA ARG A 33 0.209 6.339 6.405 1.00 0.00 C ATOM 454 C ARG A 33 1.631 5.990 6.836 1.00 0.00 C ATOM 455 O ARG A 33 2.577 6.721 6.542 1.00 0.00 O ATOM 456 CB ARG A 33 -0.511 7.076 7.535 1.00 0.00 C ATOM 457 CG ARG A 33 -1.651 7.960 7.055 1.00 0.00 C ATOM 458 CD ARG A 33 -2.346 8.653 8.217 1.00 0.00 C ATOM 459 NE ARG A 33 -1.633 9.855 8.642 1.00 0.00 N ATOM 460 CZ ARG A 33 -2.081 10.681 9.582 1.00 0.00 C ATOM 461 NH1 ARG A 33 -3.232 10.435 10.192 1.00 0.00 N ATOM 462 NH2 ARG A 33 -1.375 11.755 9.914 1.00 0.00 N ATOM 0 H ARG A 33 -1.386 4.989 6.564 1.00 0.00 H new ATOM 0 HA ARG A 33 0.261 6.989 5.532 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.902 6.345 8.243 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.210 7.689 8.075 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.266 8.708 6.362 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.373 7.357 6.505 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.362 8.918 7.926 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.425 7.962 9.056 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.743 10.072 8.193 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.776 9.610 9.940 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.573 11.071 10.913 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.488 11.947 9.448 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.719 12.389 10.635 1.00 0.00 H new ATOM 476 N VAL A 34 1.774 4.869 7.536 1.00 0.00 N ATOM 477 CA VAL A 34 3.079 4.423 8.008 1.00 0.00 C ATOM 478 C VAL A 34 3.988 4.052 6.841 1.00 0.00 C ATOM 479 O VAL A 34 5.196 3.882 7.010 1.00 0.00 O ATOM 480 CB VAL A 34 2.951 3.211 8.950 1.00 0.00 C ATOM 481 CG1 VAL A 34 2.081 3.556 10.149 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.391 2.011 8.201 1.00 0.00 C ATOM 0 H VAL A 34 1.001 4.253 7.789 1.00 0.00 H new ATOM 0 HA VAL A 34 3.519 5.256 8.557 1.00 0.00 H new ATOM 0 HB VAL A 34 3.944 2.950 9.316 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.002 2.688 10.803 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.530 4.384 10.698 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.087 3.844 9.807 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.307 1.164 8.882 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.406 2.257 7.805 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.058 1.751 7.379 1.00 0.00 H new ATOM 492 N HIS A 35 3.399 3.928 5.656 1.00 0.00 N ATOM 493 CA HIS A 35 4.156 3.578 4.459 1.00 0.00 C ATOM 494 C HIS A 35 4.570 4.830 3.692 1.00 0.00 C ATOM 495 O HIS A 35 5.559 4.824 2.959 1.00 0.00 O ATOM 496 CB HIS A 35 3.328 2.663 3.556 1.00 0.00 C ATOM 497 CG HIS A 35 3.223 1.257 4.061 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.322 0.492 4.389 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.141 0.479 4.296 1.00 0.00 C ATOM 500 CE1 HIS A 35 3.920 -0.697 4.802 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.600 -0.730 4.756 1.00 0.00 N ATOM 0 H HIS A 35 2.400 4.065 5.499 1.00 0.00 H new ATOM 0 HA HIS A 35 5.057 3.050 4.771 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.326 3.079 3.453 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.772 2.650 2.561 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.293 0.796 4.323 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.108 0.758 4.149 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.561 -1.505 5.123 1.00 0.00 H new ATOM 509 N THR A 36 3.805 5.904 3.866 1.00 0.00 N ATOM 510 CA THR A 36 4.092 7.163 3.189 1.00 0.00 C ATOM 511 C THR A 36 4.201 8.311 4.187 1.00 0.00 C ATOM 512 O THR A 36 3.237 9.039 4.418 1.00 0.00 O ATOM 513 CB THR A 36 3.006 7.502 2.151 1.00 0.00 C ATOM 514 OG1 THR A 36 3.345 8.712 1.465 1.00 0.00 O ATOM 515 CG2 THR A 36 1.647 7.656 2.819 1.00 0.00 C ATOM 0 H THR A 36 2.983 5.927 4.469 1.00 0.00 H new ATOM 0 HA THR A 36 5.046 7.037 2.678 1.00 0.00 H new ATOM 0 HB THR A 36 2.951 6.682 1.435 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.650 8.920 0.806 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.896 7.895 2.066 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.378 6.724 3.316 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.692 8.459 3.554 1.00 0.00 H new ATOM 523 N GLY A 37 5.383 8.467 4.775 1.00 0.00 N ATOM 524 CA GLY A 37 5.596 9.529 5.741 1.00 0.00 C ATOM 525 C GLY A 37 7.066 9.775 6.017 1.00 0.00 C ATOM 526 O GLY A 37 7.692 10.616 5.372 1.00 0.00 O ATOM 0 H GLY A 37 6.197 7.877 4.600 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.140 10.448 5.373 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.092 9.274 6.673 1.00 0.00 H new ATOM 530 N GLU A 38 7.618 9.041 6.978 1.00 0.00 N ATOM 531 CA GLU A 38 9.024 9.187 7.338 1.00 0.00 C ATOM 532 C GLU A 38 9.815 7.940 6.955 1.00 0.00 C ATOM 533 O GLU A 38 10.287 7.200 7.820 1.00 0.00 O ATOM 534 CB GLU A 38 9.163 9.453 8.838 1.00 0.00 C ATOM 535 CG GLU A 38 9.094 10.926 9.204 1.00 0.00 C ATOM 536 CD GLU A 38 9.361 11.175 10.676 1.00 0.00 C ATOM 537 OE1 GLU A 38 10.303 10.563 11.220 1.00 0.00 O ATOM 538 OE2 GLU A 38 8.627 11.983 11.283 1.00 0.00 O ATOM 0 H GLU A 38 7.114 8.340 7.521 1.00 0.00 H new ATOM 0 HA GLU A 38 9.429 10.036 6.787 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.375 8.918 9.368 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.113 9.045 9.184 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.820 11.479 8.608 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.109 11.315 8.947 1.00 0.00 H new ATOM 545 N LYS A 39 9.957 7.712 5.654 1.00 0.00 N ATOM 546 CA LYS A 39 10.692 6.556 5.155 1.00 0.00 C ATOM 547 C LYS A 39 11.415 6.891 3.854 1.00 0.00 C ATOM 548 O LYS A 39 10.877 7.560 2.972 1.00 0.00 O ATOM 549 CB LYS A 39 9.740 5.378 4.933 1.00 0.00 C ATOM 550 CG LYS A 39 10.169 4.453 3.807 1.00 0.00 C ATOM 551 CD LYS A 39 9.408 3.139 3.844 1.00 0.00 C ATOM 552 CE LYS A 39 9.893 2.246 4.976 1.00 0.00 C ATOM 553 NZ LYS A 39 9.443 0.837 4.804 1.00 0.00 N ATOM 0 H LYS A 39 9.572 8.313 4.925 1.00 0.00 H new ATOM 0 HA LYS A 39 11.436 6.279 5.902 1.00 0.00 H new ATOM 0 HB2 LYS A 39 9.666 4.803 5.856 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.744 5.763 4.716 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.002 4.944 2.848 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.239 4.257 3.883 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.343 3.337 3.966 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.529 2.620 2.893 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.982 2.276 5.021 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.524 2.632 5.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.794 0.261 5.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.404 0.804 4.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.816 0.460 3.910 1.00 0.00 H new ATOM 567 N PRO A 40 12.663 6.414 3.730 1.00 0.00 N ATOM 568 CA PRO A 40 13.485 6.649 2.539 1.00 0.00 C ATOM 569 C PRO A 40 12.970 5.892 1.320 1.00 0.00 C ATOM 570 O PRO A 40 13.261 4.710 1.143 1.00 0.00 O ATOM 571 CB PRO A 40 14.863 6.125 2.951 1.00 0.00 C ATOM 572 CG PRO A 40 14.584 5.115 4.010 1.00 0.00 C ATOM 573 CD PRO A 40 13.366 5.609 4.742 1.00 0.00 C ATOM 0 HA PRO A 40 13.483 7.698 2.243 1.00 0.00 H new ATOM 0 HB2 PRO A 40 15.385 5.678 2.105 1.00 0.00 H new ATOM 0 HB3 PRO A 40 15.496 6.929 3.328 1.00 0.00 H new ATOM 0 HG2 PRO A 40 14.406 4.132 3.574 1.00 0.00 H new ATOM 0 HG3 PRO A 40 15.432 5.015 4.687 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.749 4.784 5.098 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.635 6.205 5.614 1.00 0.00 H new ATOM 581 N SER A 41 12.202 6.582 0.482 1.00 0.00 N ATOM 582 CA SER A 41 11.643 5.973 -0.719 1.00 0.00 C ATOM 583 C SER A 41 11.963 6.811 -1.953 1.00 0.00 C ATOM 584 O SER A 41 11.080 7.128 -2.748 1.00 0.00 O ATOM 585 CB SER A 41 10.128 5.811 -0.577 1.00 0.00 C ATOM 586 OG SER A 41 9.558 5.287 -1.764 1.00 0.00 O ATOM 0 H SER A 41 11.953 7.562 0.613 1.00 0.00 H new ATOM 0 HA SER A 41 12.096 4.989 -0.842 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.907 5.148 0.260 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.676 6.776 -0.348 1.00 0.00 H new ATOM 0 HG SER A 41 9.728 5.902 -2.508 1.00 0.00 H new ATOM 592 N GLY A 42 13.235 7.168 -2.104 1.00 0.00 N ATOM 593 CA GLY A 42 13.651 7.967 -3.242 1.00 0.00 C ATOM 594 C GLY A 42 13.488 9.454 -2.997 1.00 0.00 C ATOM 595 O GLY A 42 12.779 9.881 -2.085 1.00 0.00 O ATOM 0 H GLY A 42 13.984 6.918 -1.459 1.00 0.00 H new ATOM 0 HA2 GLY A 42 14.695 7.752 -3.471 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.067 7.680 -4.117 1.00 0.00 H new ATOM 599 N PRO A 43 14.158 10.271 -3.824 1.00 0.00 N ATOM 600 CA PRO A 43 14.100 11.731 -3.712 1.00 0.00 C ATOM 601 C PRO A 43 12.737 12.290 -4.105 1.00 0.00 C ATOM 602 O PRO A 43 11.815 11.538 -4.420 1.00 0.00 O ATOM 603 CB PRO A 43 15.176 12.205 -4.693 1.00 0.00 C ATOM 604 CG PRO A 43 15.291 11.103 -5.689 1.00 0.00 C ATOM 605 CD PRO A 43 15.021 9.831 -4.933 1.00 0.00 C ATOM 0 HA PRO A 43 14.259 12.067 -2.688 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.891 13.142 -5.171 1.00 0.00 H new ATOM 0 HB3 PRO A 43 16.125 12.381 -4.186 1.00 0.00 H new ATOM 0 HG2 PRO A 43 14.575 11.234 -6.500 1.00 0.00 H new ATOM 0 HG3 PRO A 43 16.283 11.086 -6.139 1.00 0.00 H new ATOM 0 HD2 PRO A 43 14.525 9.089 -5.559 1.00 0.00 H new ATOM 0 HD3 PRO A 43 15.942 9.376 -4.569 1.00 0.00 H new ATOM 613 N SER A 44 12.617 13.614 -4.085 1.00 0.00 N ATOM 614 CA SER A 44 11.365 14.273 -4.437 1.00 0.00 C ATOM 615 C SER A 44 10.174 13.531 -3.838 1.00 0.00 C ATOM 616 O SER A 44 9.173 13.292 -4.514 1.00 0.00 O ATOM 617 CB SER A 44 11.217 14.356 -5.957 1.00 0.00 C ATOM 618 OG SER A 44 10.909 13.088 -6.509 1.00 0.00 O ATOM 0 H SER A 44 13.371 14.251 -3.829 1.00 0.00 H new ATOM 0 HA SER A 44 11.386 15.282 -4.026 1.00 0.00 H new ATOM 0 HB2 SER A 44 10.431 15.067 -6.211 1.00 0.00 H new ATOM 0 HB3 SER A 44 12.141 14.732 -6.396 1.00 0.00 H new ATOM 0 HG SER A 44 10.054 12.773 -6.149 1.00 0.00 H new ATOM 624 N SER A 45 10.289 13.169 -2.564 1.00 0.00 N ATOM 625 CA SER A 45 9.224 12.450 -1.874 1.00 0.00 C ATOM 626 C SER A 45 7.863 13.064 -2.187 1.00 0.00 C ATOM 627 O SER A 45 6.918 12.360 -2.538 1.00 0.00 O ATOM 628 CB SER A 45 9.467 12.463 -0.364 1.00 0.00 C ATOM 629 OG SER A 45 8.678 11.484 0.288 1.00 0.00 O ATOM 0 H SER A 45 11.109 13.362 -1.989 1.00 0.00 H new ATOM 0 HA SER A 45 9.228 11.419 -2.227 1.00 0.00 H new ATOM 0 HB2 SER A 45 10.522 12.279 -0.161 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.233 13.449 0.037 1.00 0.00 H new ATOM 0 HG SER A 45 8.853 11.512 1.252 1.00 0.00 H new ATOM 635 N GLY A 46 7.772 14.384 -2.057 1.00 0.00 N ATOM 636 CA GLY A 46 6.524 15.073 -2.329 1.00 0.00 C ATOM 637 C GLY A 46 5.617 15.130 -1.116 1.00 0.00 C ATOM 638 O GLY A 46 5.983 14.597 -0.069 1.00 0.00 O ATOM 0 H GLY A 46 8.541 14.989 -1.768 1.00 0.00 H new ATOM 0 HA2 GLY A 46 6.738 16.087 -2.666 1.00 0.00 H new ATOM 0 HA3 GLY A 46 6.004 14.569 -3.144 1.00 0.00 H new TER 642 GLY A 46 HETATM 643 ZN ZN A 201 1.011 -1.653 5.314 1.00 0.00 ZN