USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 297 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 Single : A 1 GLY N :NH3+ -119:sc= 0.103 (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 39:sc= 0.393 USER MOD Single : A 6 SER OG : rot 23:sc= 0.00857 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 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -141:sc= 0.203 (180deg=-0.334) USER MOD Single : A 25 ASN : amide:sc= -1.78 K(o=-1.8,f=-0.092) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 32 GLN : amide:sc= -0.606 K(o=-0.61,f=-0.0053) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -4.51 K(o=-4.5,f=-5.6!) USER MOD Single : A 36 SER OG : rot 69:sc= 0.126 USER MOD Single : A 39 SER OG : rot -94:sc= 0.56 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.202 13.914 -16.981 1.00 0.00 N ATOM 2 CA GLY A 1 19.458 14.168 -15.761 1.00 0.00 C ATOM 3 C GLY A 1 20.222 13.754 -14.520 1.00 0.00 C ATOM 4 O GLY A 1 21.341 13.249 -14.611 1.00 0.00 O ATOM 0 H1 GLY A 1 20.366 14.811 -17.481 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.116 13.477 -16.746 1.00 0.00 H new ATOM 0 H3 GLY A 1 19.658 13.272 -17.592 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.219 15.230 -15.699 1.00 0.00 H new ATOM 0 HA3 GLY A 1 18.511 13.629 -15.798 1.00 0.00 H new ATOM 8 N SER A 2 19.618 13.969 -13.355 1.00 0.00 N ATOM 9 CA SER A 2 20.251 13.619 -12.089 1.00 0.00 C ATOM 10 C SER A 2 20.540 12.122 -12.022 1.00 0.00 C ATOM 11 O SER A 2 21.556 11.699 -11.471 1.00 0.00 O ATOM 12 CB SER A 2 19.358 14.030 -10.917 1.00 0.00 C ATOM 13 OG SER A 2 19.371 15.436 -10.736 1.00 0.00 O ATOM 0 H SER A 2 18.691 14.384 -13.262 1.00 0.00 H new ATOM 0 HA SER A 2 21.196 14.158 -12.023 1.00 0.00 H new ATOM 0 HB2 SER A 2 18.337 13.693 -11.097 1.00 0.00 H new ATOM 0 HB3 SER A 2 19.700 13.539 -10.006 1.00 0.00 H new ATOM 0 HG SER A 2 18.792 15.674 -9.982 1.00 0.00 H new ATOM 19 N SER A 3 19.638 11.326 -12.587 1.00 0.00 N ATOM 20 CA SER A 3 19.793 9.876 -12.588 1.00 0.00 C ATOM 21 C SER A 3 20.256 9.377 -11.222 1.00 0.00 C ATOM 22 O SER A 3 21.201 8.596 -11.121 1.00 0.00 O ATOM 23 CB SER A 3 20.794 9.450 -13.664 1.00 0.00 C ATOM 24 OG SER A 3 20.142 9.205 -14.898 1.00 0.00 O ATOM 0 H SER A 3 18.793 11.660 -13.050 1.00 0.00 H new ATOM 0 HA SER A 3 18.822 9.432 -12.808 1.00 0.00 H new ATOM 0 HB2 SER A 3 21.546 10.228 -13.794 1.00 0.00 H new ATOM 0 HB3 SER A 3 21.319 8.551 -13.341 1.00 0.00 H new ATOM 0 HG SER A 3 20.803 8.936 -15.570 1.00 0.00 H new ATOM 30 N GLY A 4 19.581 9.836 -10.172 1.00 0.00 N ATOM 31 CA GLY A 4 19.936 9.427 -8.826 1.00 0.00 C ATOM 32 C GLY A 4 19.139 8.227 -8.355 1.00 0.00 C ATOM 33 O GLY A 4 18.430 8.298 -7.352 1.00 0.00 O ATOM 0 H GLY A 4 18.795 10.484 -10.230 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.999 9.190 -8.790 1.00 0.00 H new ATOM 0 HA3 GLY A 4 19.772 10.259 -8.142 1.00 0.00 H new ATOM 37 N SER A 5 19.255 7.120 -9.083 1.00 0.00 N ATOM 38 CA SER A 5 18.535 5.900 -8.737 1.00 0.00 C ATOM 39 C SER A 5 19.469 4.694 -8.757 1.00 0.00 C ATOM 40 O SER A 5 19.929 4.268 -9.817 1.00 0.00 O ATOM 41 CB SER A 5 17.373 5.676 -9.707 1.00 0.00 C ATOM 42 OG SER A 5 17.819 5.707 -11.052 1.00 0.00 O ATOM 0 H SER A 5 19.840 7.043 -9.915 1.00 0.00 H new ATOM 0 HA SER A 5 18.139 6.015 -7.728 1.00 0.00 H new ATOM 0 HB2 SER A 5 16.901 4.716 -9.499 1.00 0.00 H new ATOM 0 HB3 SER A 5 16.614 6.444 -9.554 1.00 0.00 H new ATOM 0 HG SER A 5 18.687 5.256 -11.119 1.00 0.00 H new ATOM 48 N SER A 6 19.746 4.148 -7.578 1.00 0.00 N ATOM 49 CA SER A 6 20.628 2.993 -7.458 1.00 0.00 C ATOM 50 C SER A 6 20.132 2.040 -6.374 1.00 0.00 C ATOM 51 O SER A 6 19.270 2.392 -5.570 1.00 0.00 O ATOM 52 CB SER A 6 22.055 3.445 -7.141 1.00 0.00 C ATOM 53 OG SER A 6 22.767 3.755 -8.327 1.00 0.00 O ATOM 0 H SER A 6 19.372 4.487 -6.691 1.00 0.00 H new ATOM 0 HA SER A 6 20.625 2.464 -8.411 1.00 0.00 H new ATOM 0 HB2 SER A 6 22.027 4.319 -6.491 1.00 0.00 H new ATOM 0 HB3 SER A 6 22.576 2.659 -6.595 1.00 0.00 H new ATOM 0 HG SER A 6 22.133 3.975 -9.041 1.00 0.00 H new ATOM 59 N GLY A 7 20.684 0.831 -6.360 1.00 0.00 N ATOM 60 CA GLY A 7 20.287 -0.155 -5.372 1.00 0.00 C ATOM 61 C GLY A 7 18.858 -0.623 -5.563 1.00 0.00 C ATOM 62 O GLY A 7 17.915 0.041 -5.130 1.00 0.00 O ATOM 0 H GLY A 7 21.399 0.516 -7.016 1.00 0.00 H new ATOM 0 HA2 GLY A 7 20.958 -1.012 -5.429 1.00 0.00 H new ATOM 0 HA3 GLY A 7 20.397 0.270 -4.374 1.00 0.00 H new ATOM 66 N THR A 8 18.694 -1.770 -6.215 1.00 0.00 N ATOM 67 CA THR A 8 17.370 -2.325 -6.465 1.00 0.00 C ATOM 68 C THR A 8 16.735 -2.834 -5.176 1.00 0.00 C ATOM 69 O THR A 8 17.376 -3.531 -4.390 1.00 0.00 O ATOM 70 CB THR A 8 17.428 -3.478 -7.486 1.00 0.00 C ATOM 71 OG1 THR A 8 16.104 -3.935 -7.783 1.00 0.00 O ATOM 72 CG2 THR A 8 18.261 -4.632 -6.951 1.00 0.00 C ATOM 0 H THR A 8 19.463 -2.333 -6.580 1.00 0.00 H new ATOM 0 HA THR A 8 16.761 -1.518 -6.873 1.00 0.00 H new ATOM 0 HB THR A 8 17.896 -3.105 -8.397 1.00 0.00 H new ATOM 0 HG1 THR A 8 16.149 -4.666 -8.434 1.00 0.00 H new ATOM 0 HG21 THR A 8 18.288 -5.434 -7.689 1.00 0.00 H new ATOM 0 HG22 THR A 8 19.276 -4.287 -6.753 1.00 0.00 H new ATOM 0 HG23 THR A 8 17.817 -5.003 -6.027 1.00 0.00 H new ATOM 80 N ARG A 9 15.471 -2.482 -4.966 1.00 0.00 N ATOM 81 CA ARG A 9 14.749 -2.903 -3.772 1.00 0.00 C ATOM 82 C ARG A 9 14.475 -4.404 -3.803 1.00 0.00 C ATOM 83 O ARG A 9 14.003 -4.937 -4.806 1.00 0.00 O ATOM 84 CB ARG A 9 13.431 -2.136 -3.649 1.00 0.00 C ATOM 85 CG ARG A 9 13.611 -0.666 -3.305 1.00 0.00 C ATOM 86 CD ARG A 9 14.373 -0.489 -2.001 1.00 0.00 C ATOM 87 NE ARG A 9 14.380 0.902 -1.556 1.00 0.00 N ATOM 88 CZ ARG A 9 13.320 1.513 -1.040 1.00 0.00 C ATOM 89 NH1 ARG A 9 12.174 0.860 -0.905 1.00 0.00 N ATOM 90 NH2 ARG A 9 13.404 2.781 -0.657 1.00 0.00 N ATOM 0 H ARG A 9 14.926 -1.906 -5.607 1.00 0.00 H new ATOM 0 HA ARG A 9 15.372 -2.682 -2.905 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.885 -2.216 -4.589 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.816 -2.607 -2.882 1.00 0.00 H new ATOM 0 HG2 ARG A 9 14.147 -0.165 -4.112 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.635 -0.188 -3.225 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.922 -1.114 -1.230 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.399 -0.833 -2.131 1.00 0.00 H new ATOM 0 HE ARG A 9 15.246 1.433 -1.646 1.00 0.00 H new ATOM 0 HH11 ARG A 9 12.105 -0.115 -1.198 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.362 1.332 -0.508 1.00 0.00 H new ATOM 0 HH21 ARG A 9 14.284 3.287 -0.759 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.589 3.249 -0.261 1.00 0.00 H new ATOM 104 N GLU A 10 14.775 -5.078 -2.697 1.00 0.00 N ATOM 105 CA GLU A 10 14.562 -6.517 -2.599 1.00 0.00 C ATOM 106 C GLU A 10 13.073 -6.843 -2.531 1.00 0.00 C ATOM 107 O GLU A 10 12.601 -7.779 -3.178 1.00 0.00 O ATOM 108 CB GLU A 10 15.275 -7.078 -1.367 1.00 0.00 C ATOM 109 CG GLU A 10 15.323 -8.596 -1.329 1.00 0.00 C ATOM 110 CD GLU A 10 15.676 -9.135 0.043 1.00 0.00 C ATOM 111 OE1 GLU A 10 14.931 -8.845 1.003 1.00 0.00 O ATOM 112 OE2 GLU A 10 16.695 -9.846 0.158 1.00 0.00 O ATOM 0 H GLU A 10 15.166 -4.651 -1.857 1.00 0.00 H new ATOM 0 HA GLU A 10 14.978 -6.982 -3.493 1.00 0.00 H new ATOM 0 HB2 GLU A 10 16.293 -6.690 -1.339 1.00 0.00 H new ATOM 0 HB3 GLU A 10 14.772 -6.716 -0.470 1.00 0.00 H new ATOM 0 HG2 GLU A 10 14.355 -8.994 -1.633 1.00 0.00 H new ATOM 0 HG3 GLU A 10 16.056 -8.951 -2.054 1.00 0.00 H new ATOM 119 N LYS A 11 12.338 -6.066 -1.743 1.00 0.00 N ATOM 120 CA LYS A 11 10.903 -6.270 -1.590 1.00 0.00 C ATOM 121 C LYS A 11 10.201 -6.242 -2.944 1.00 0.00 C ATOM 122 O LYS A 11 10.379 -5.322 -3.743 1.00 0.00 O ATOM 123 CB LYS A 11 10.309 -5.197 -0.674 1.00 0.00 C ATOM 124 CG LYS A 11 10.247 -5.610 0.786 1.00 0.00 C ATOM 125 CD LYS A 11 11.584 -5.411 1.479 1.00 0.00 C ATOM 126 CE LYS A 11 11.700 -4.018 2.079 1.00 0.00 C ATOM 127 NZ LYS A 11 13.101 -3.694 2.463 1.00 0.00 N ATOM 0 H LYS A 11 12.713 -5.288 -1.200 1.00 0.00 H new ATOM 0 HA LYS A 11 10.747 -7.251 -1.140 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.904 -4.288 -0.761 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.303 -4.954 -1.017 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.481 -5.028 1.298 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.952 -6.657 0.857 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.702 -6.157 2.264 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.392 -5.569 0.765 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.341 -3.282 1.360 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.057 -3.946 2.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.137 -2.737 2.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.435 -4.381 3.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.711 -3.738 1.621 1.00 0.00 H new ATOM 141 N PRO A 12 9.385 -7.272 -3.210 1.00 0.00 N ATOM 142 CA PRO A 12 8.639 -7.387 -4.467 1.00 0.00 C ATOM 143 C PRO A 12 7.527 -6.350 -4.578 1.00 0.00 C ATOM 144 O PRO A 12 7.425 -5.639 -5.579 1.00 0.00 O ATOM 145 CB PRO A 12 8.049 -8.798 -4.402 1.00 0.00 C ATOM 146 CG PRO A 12 7.961 -9.105 -2.947 1.00 0.00 C ATOM 147 CD PRO A 12 9.126 -8.404 -2.304 1.00 0.00 C ATOM 0 HA PRO A 12 9.275 -7.216 -5.335 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.068 -8.839 -4.875 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.683 -9.517 -4.921 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.017 -8.754 -2.531 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.007 -10.180 -2.772 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.885 -8.065 -1.296 1.00 0.00 H new ATOM 0 HD3 PRO A 12 9.993 -9.059 -2.221 1.00 0.00 H new ATOM 155 N TYR A 13 6.696 -6.267 -3.545 1.00 0.00 N ATOM 156 CA TYR A 13 5.590 -5.317 -3.528 1.00 0.00 C ATOM 157 C TYR A 13 6.102 -3.888 -3.378 1.00 0.00 C ATOM 158 O TYR A 13 6.861 -3.583 -2.459 1.00 0.00 O ATOM 159 CB TYR A 13 4.624 -5.647 -2.389 1.00 0.00 C ATOM 160 CG TYR A 13 4.010 -7.025 -2.496 1.00 0.00 C ATOM 161 CD1 TYR A 13 2.907 -7.254 -3.309 1.00 0.00 C ATOM 162 CD2 TYR A 13 4.533 -8.097 -1.784 1.00 0.00 C ATOM 163 CE1 TYR A 13 2.342 -8.510 -3.409 1.00 0.00 C ATOM 164 CE2 TYR A 13 3.975 -9.358 -1.879 1.00 0.00 C ATOM 165 CZ TYR A 13 2.880 -9.559 -2.693 1.00 0.00 C ATOM 166 OH TYR A 13 2.320 -10.812 -2.791 1.00 0.00 O ATOM 0 H TYR A 13 6.767 -6.846 -2.708 1.00 0.00 H new ATOM 0 HA TYR A 13 5.061 -5.396 -4.478 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.154 -5.567 -1.440 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.827 -4.904 -2.373 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.484 -6.435 -3.873 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.390 -7.943 -1.145 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.483 -8.670 -4.044 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.394 -10.181 -1.319 1.00 0.00 H new ATOM 0 HH TYR A 13 2.818 -11.438 -2.225 1.00 0.00 H new ATOM 176 N GLU A 14 5.678 -3.016 -4.287 1.00 0.00 N ATOM 177 CA GLU A 14 6.093 -1.618 -4.257 1.00 0.00 C ATOM 178 C GLU A 14 4.883 -0.690 -4.297 1.00 0.00 C ATOM 179 O GLU A 14 3.839 -1.035 -4.852 1.00 0.00 O ATOM 180 CB GLU A 14 7.023 -1.313 -5.433 1.00 0.00 C ATOM 181 CG GLU A 14 8.498 -1.441 -5.092 1.00 0.00 C ATOM 182 CD GLU A 14 9.333 -1.891 -6.275 1.00 0.00 C ATOM 183 OE1 GLU A 14 8.868 -2.771 -7.030 1.00 0.00 O ATOM 184 OE2 GLU A 14 10.452 -1.364 -6.445 1.00 0.00 O ATOM 0 H GLU A 14 5.048 -3.253 -5.053 1.00 0.00 H new ATOM 0 HA GLU A 14 6.630 -1.446 -3.324 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.789 -1.989 -6.255 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.827 -0.301 -5.787 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.869 -0.481 -4.734 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.618 -2.153 -4.275 1.00 0.00 H new ATOM 191 N CYS A 15 5.030 0.490 -3.704 1.00 0.00 N ATOM 192 CA CYS A 15 3.950 1.469 -3.670 1.00 0.00 C ATOM 193 C CYS A 15 3.890 2.258 -4.974 1.00 0.00 C ATOM 194 O CYS A 15 4.909 2.744 -5.465 1.00 0.00 O ATOM 195 CB CYS A 15 4.137 2.425 -2.490 1.00 0.00 C ATOM 196 SG CYS A 15 2.756 3.589 -2.250 1.00 0.00 S ATOM 0 H CYS A 15 5.887 0.792 -3.240 1.00 0.00 H new ATOM 0 HA CYS A 15 3.010 0.932 -3.548 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.268 1.840 -1.580 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.055 2.993 -2.638 1.00 0.00 H new ATOM 201 N SER A 16 2.689 2.382 -5.530 1.00 0.00 N ATOM 202 CA SER A 16 2.496 3.109 -6.779 1.00 0.00 C ATOM 203 C SER A 16 2.248 4.590 -6.513 1.00 0.00 C ATOM 204 O SER A 16 1.759 5.314 -7.380 1.00 0.00 O ATOM 205 CB SER A 16 1.323 2.517 -7.563 1.00 0.00 C ATOM 206 OG SER A 16 1.490 2.712 -8.956 1.00 0.00 O ATOM 0 H SER A 16 1.835 1.988 -5.135 1.00 0.00 H new ATOM 0 HA SER A 16 3.406 3.011 -7.371 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.240 1.451 -7.349 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.392 2.981 -7.237 1.00 0.00 H new ATOM 0 HG SER A 16 0.728 2.323 -9.434 1.00 0.00 H new ATOM 212 N GLU A 17 2.589 5.033 -5.307 1.00 0.00 N ATOM 213 CA GLU A 17 2.403 6.428 -4.925 1.00 0.00 C ATOM 214 C GLU A 17 3.745 7.104 -4.662 1.00 0.00 C ATOM 215 O GLU A 17 3.960 8.254 -5.046 1.00 0.00 O ATOM 216 CB GLU A 17 1.517 6.526 -3.681 1.00 0.00 C ATOM 217 CG GLU A 17 0.288 5.635 -3.738 1.00 0.00 C ATOM 218 CD GLU A 17 -0.902 6.323 -4.378 1.00 0.00 C ATOM 219 OE1 GLU A 17 -0.699 7.357 -5.048 1.00 0.00 O ATOM 220 OE2 GLU A 17 -2.036 5.827 -4.210 1.00 0.00 O ATOM 0 H GLU A 17 2.995 4.446 -4.578 1.00 0.00 H new ATOM 0 HA GLU A 17 1.913 6.942 -5.752 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.107 6.262 -2.803 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.200 7.561 -3.552 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.525 4.731 -4.299 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.023 5.323 -2.728 1.00 0.00 H new ATOM 227 N CYS A 18 4.645 6.382 -4.002 1.00 0.00 N ATOM 228 CA CYS A 18 5.966 6.911 -3.685 1.00 0.00 C ATOM 229 C CYS A 18 7.062 5.998 -4.230 1.00 0.00 C ATOM 230 O CYS A 18 8.075 6.467 -4.747 1.00 0.00 O ATOM 231 CB CYS A 18 6.125 7.070 -2.172 1.00 0.00 C ATOM 232 SG CYS A 18 5.873 5.530 -1.232 1.00 0.00 S ATOM 0 H CYS A 18 4.483 5.429 -3.676 1.00 0.00 H new ATOM 0 HA CYS A 18 6.062 7.888 -4.158 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.123 7.453 -1.961 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.415 7.819 -1.820 1.00 0.00 H new ATOM 237 N GLY A 19 6.850 4.691 -4.110 1.00 0.00 N ATOM 238 CA GLY A 19 7.827 3.734 -4.594 1.00 0.00 C ATOM 239 C GLY A 19 8.344 2.826 -3.495 1.00 0.00 C ATOM 240 O GLY A 19 9.297 2.074 -3.697 1.00 0.00 O ATOM 0 H GLY A 19 6.019 4.278 -3.686 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.378 3.128 -5.381 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.664 4.269 -5.042 1.00 0.00 H new ATOM 244 N LYS A 20 7.714 2.897 -2.327 1.00 0.00 N ATOM 245 CA LYS A 20 8.116 2.076 -1.191 1.00 0.00 C ATOM 246 C LYS A 20 8.181 0.603 -1.580 1.00 0.00 C ATOM 247 O LYS A 20 7.893 0.239 -2.719 1.00 0.00 O ATOM 248 CB LYS A 20 7.138 2.265 -0.029 1.00 0.00 C ATOM 249 CG LYS A 20 7.762 2.030 1.336 1.00 0.00 C ATOM 250 CD LYS A 20 7.094 2.876 2.407 1.00 0.00 C ATOM 251 CE LYS A 20 7.660 2.575 3.787 1.00 0.00 C ATOM 252 NZ LYS A 20 7.415 1.163 4.191 1.00 0.00 N ATOM 0 H LYS A 20 6.923 3.514 -2.142 1.00 0.00 H new ATOM 0 HA LYS A 20 9.110 2.395 -0.878 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.735 3.277 -0.065 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.298 1.582 -0.158 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.678 0.976 1.599 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.826 2.265 1.296 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.234 3.932 2.178 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.020 2.688 2.404 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.732 2.773 3.791 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.209 3.246 4.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.177 1.128 5.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.625 0.775 3.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.271 0.598 4.016 1.00 0.00 H new ATOM 266 N ALA A 21 8.561 -0.240 -0.625 1.00 0.00 N ATOM 267 CA ALA A 21 8.661 -1.674 -0.868 1.00 0.00 C ATOM 268 C ALA A 21 8.137 -2.470 0.323 1.00 0.00 C ATOM 269 O ALA A 21 8.158 -1.994 1.458 1.00 0.00 O ATOM 270 CB ALA A 21 10.101 -2.060 -1.170 1.00 0.00 C ATOM 0 H ALA A 21 8.804 0.045 0.324 1.00 0.00 H new ATOM 0 HA ALA A 21 8.043 -1.914 -1.733 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.160 -3.134 -1.349 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.443 -1.525 -2.056 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.733 -1.799 -0.322 1.00 0.00 H new ATOM 276 N PHE A 22 7.665 -3.684 0.056 1.00 0.00 N ATOM 277 CA PHE A 22 7.134 -4.545 1.106 1.00 0.00 C ATOM 278 C PHE A 22 7.347 -6.016 0.762 1.00 0.00 C ATOM 279 O PHE A 22 7.735 -6.353 -0.357 1.00 0.00 O ATOM 280 CB PHE A 22 5.643 -4.270 1.315 1.00 0.00 C ATOM 281 CG PHE A 22 5.338 -2.835 1.639 1.00 0.00 C ATOM 282 CD1 PHE A 22 5.263 -1.885 0.633 1.00 0.00 C ATOM 283 CD2 PHE A 22 5.128 -2.436 2.949 1.00 0.00 C ATOM 284 CE1 PHE A 22 4.982 -0.564 0.927 1.00 0.00 C ATOM 285 CE2 PHE A 22 4.846 -1.117 3.249 1.00 0.00 C ATOM 286 CZ PHE A 22 4.775 -0.179 2.237 1.00 0.00 C ATOM 0 H PHE A 22 7.640 -4.093 -0.878 1.00 0.00 H new ATOM 0 HA PHE A 22 7.670 -4.324 2.029 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.099 -4.554 0.414 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.275 -4.903 2.122 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.426 -2.180 -0.393 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.185 -3.164 3.745 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.924 0.166 0.133 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.681 -0.819 4.274 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.558 0.853 2.470 1.00 0.00 H new ATOM 296 N ILE A 23 7.092 -6.887 1.733 1.00 0.00 N ATOM 297 CA ILE A 23 7.256 -8.322 1.533 1.00 0.00 C ATOM 298 C ILE A 23 5.946 -8.969 1.096 1.00 0.00 C ATOM 299 O ILE A 23 5.931 -9.830 0.216 1.00 0.00 O ATOM 300 CB ILE A 23 7.755 -9.015 2.815 1.00 0.00 C ATOM 301 CG1 ILE A 23 9.082 -8.403 3.268 1.00 0.00 C ATOM 302 CG2 ILE A 23 7.907 -10.511 2.583 1.00 0.00 C ATOM 303 CD1 ILE A 23 9.303 -8.478 4.763 1.00 0.00 C ATOM 0 H ILE A 23 6.771 -6.624 2.665 1.00 0.00 H new ATOM 0 HA ILE A 23 8.001 -8.449 0.747 1.00 0.00 H new ATOM 0 HB ILE A 23 7.018 -8.862 3.604 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.900 -8.915 2.762 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.117 -7.359 2.956 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.260 -10.987 3.498 1.00 0.00 H new ATOM 0 HG22 ILE A 23 6.943 -10.935 2.302 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.627 -10.684 1.783 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.263 -8.026 5.012 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.505 -7.942 5.276 1.00 0.00 H new ATOM 0 HD13 ILE A 23 9.301 -9.521 5.079 1.00 0.00 H new ATOM 315 N ARG A 24 4.848 -8.547 1.714 1.00 0.00 N ATOM 316 CA ARG A 24 3.533 -9.084 1.388 1.00 0.00 C ATOM 317 C ARG A 24 2.584 -7.973 0.950 1.00 0.00 C ATOM 318 O ARG A 24 2.550 -6.900 1.551 1.00 0.00 O ATOM 319 CB ARG A 24 2.948 -9.823 2.593 1.00 0.00 C ATOM 320 CG ARG A 24 3.847 -10.926 3.127 1.00 0.00 C ATOM 321 CD ARG A 24 3.052 -11.971 3.893 1.00 0.00 C ATOM 322 NE ARG A 24 2.168 -12.736 3.018 1.00 0.00 N ATOM 323 CZ ARG A 24 1.188 -13.516 3.463 1.00 0.00 C ATOM 324 NH1 ARG A 24 0.969 -13.633 4.765 1.00 0.00 N ATOM 325 NH2 ARG A 24 0.425 -14.180 2.604 1.00 0.00 N ATOM 0 H ARG A 24 4.843 -7.834 2.444 1.00 0.00 H new ATOM 0 HA ARG A 24 3.650 -9.785 0.561 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.756 -9.105 3.390 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.987 -10.253 2.313 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.372 -11.402 2.299 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.606 -10.494 3.780 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.739 -12.650 4.398 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.461 -11.481 4.667 1.00 0.00 H new ATOM 0 HE ARG A 24 2.310 -12.668 2.010 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.553 -13.124 5.428 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.216 -14.232 5.104 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.590 -14.092 1.601 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.327 -14.778 2.946 1.00 0.00 H new ATOM 339 N ASN A 25 1.816 -8.238 -0.102 1.00 0.00 N ATOM 340 CA ASN A 25 0.868 -7.259 -0.621 1.00 0.00 C ATOM 341 C ASN A 25 0.116 -6.574 0.515 1.00 0.00 C ATOM 342 O ASN A 25 0.088 -5.346 0.604 1.00 0.00 O ATOM 343 CB ASN A 25 -0.125 -7.934 -1.570 1.00 0.00 C ATOM 344 CG ASN A 25 -0.626 -6.992 -2.648 1.00 0.00 C ATOM 345 OD1 ASN A 25 -0.797 -7.386 -3.802 1.00 0.00 O ATOM 346 ND2 ASN A 25 -0.864 -5.740 -2.275 1.00 0.00 N ATOM 0 H ASN A 25 1.832 -9.122 -0.611 1.00 0.00 H new ATOM 0 HA ASN A 25 1.429 -6.502 -1.169 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.352 -8.796 -2.037 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.973 -8.310 -0.997 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.203 -5.061 -2.956 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.708 -5.458 -1.307 1.00 0.00 H new ATOM 353 N SER A 26 -0.493 -7.376 1.384 1.00 0.00 N ATOM 354 CA SER A 26 -1.248 -6.847 2.513 1.00 0.00 C ATOM 355 C SER A 26 -0.543 -5.637 3.119 1.00 0.00 C ATOM 356 O SER A 26 -1.180 -4.638 3.454 1.00 0.00 O ATOM 357 CB SER A 26 -1.437 -7.928 3.579 1.00 0.00 C ATOM 358 OG SER A 26 -2.035 -9.088 3.028 1.00 0.00 O ATOM 0 H SER A 26 -0.478 -8.394 1.327 1.00 0.00 H new ATOM 0 HA SER A 26 -2.226 -6.531 2.149 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.472 -8.185 4.016 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.060 -7.542 4.386 1.00 0.00 H new ATOM 0 HG SER A 26 -2.143 -9.764 3.729 1.00 0.00 H new ATOM 364 N GLN A 27 0.775 -5.736 3.257 1.00 0.00 N ATOM 365 CA GLN A 27 1.567 -4.651 3.824 1.00 0.00 C ATOM 366 C GLN A 27 1.481 -3.402 2.953 1.00 0.00 C ATOM 367 O GLN A 27 1.240 -2.301 3.449 1.00 0.00 O ATOM 368 CB GLN A 27 3.027 -5.082 3.976 1.00 0.00 C ATOM 369 CG GLN A 27 3.193 -6.455 4.606 1.00 0.00 C ATOM 370 CD GLN A 27 4.485 -6.585 5.390 1.00 0.00 C ATOM 371 OE1 GLN A 27 5.568 -6.305 4.875 1.00 0.00 O ATOM 372 NE2 GLN A 27 4.377 -7.011 6.642 1.00 0.00 N ATOM 0 H GLN A 27 1.317 -6.556 2.984 1.00 0.00 H new ATOM 0 HA GLN A 27 1.161 -4.414 4.808 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.501 -5.082 2.995 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.553 -4.346 4.584 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.349 -6.651 5.268 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.169 -7.215 3.825 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.459 -7.232 7.028 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.212 -7.118 7.218 1.00 0.00 H new ATOM 381 N LEU A 28 1.680 -3.580 1.651 1.00 0.00 N ATOM 382 CA LEU A 28 1.626 -2.467 0.710 1.00 0.00 C ATOM 383 C LEU A 28 0.262 -1.785 0.751 1.00 0.00 C ATOM 384 O LEU A 28 0.171 -0.566 0.899 1.00 0.00 O ATOM 385 CB LEU A 28 1.920 -2.958 -0.709 1.00 0.00 C ATOM 386 CG LEU A 28 1.438 -2.056 -1.845 1.00 0.00 C ATOM 387 CD1 LEU A 28 2.109 -0.694 -1.766 1.00 0.00 C ATOM 388 CD2 LEU A 28 1.706 -2.707 -3.194 1.00 0.00 C ATOM 0 H LEU A 28 1.880 -4.484 1.224 1.00 0.00 H new ATOM 0 HA LEU A 28 2.384 -1.740 1.001 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.997 -3.091 -0.810 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.464 -3.940 -0.834 1.00 0.00 H new ATOM 0 HG LEU A 28 0.362 -1.915 -1.740 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.754 -0.065 -2.583 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.866 -0.223 -0.813 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.189 -0.815 -1.845 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.356 -2.050 -3.991 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.776 -2.879 -3.309 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.178 -3.659 -3.250 1.00 0.00 H new ATOM 400 N ILE A 29 -0.795 -2.579 0.623 1.00 0.00 N ATOM 401 CA ILE A 29 -2.154 -2.052 0.649 1.00 0.00 C ATOM 402 C ILE A 29 -2.341 -1.072 1.802 1.00 0.00 C ATOM 403 O ILE A 29 -2.674 0.095 1.592 1.00 0.00 O ATOM 404 CB ILE A 29 -3.194 -3.181 0.777 1.00 0.00 C ATOM 405 CG1 ILE A 29 -3.133 -4.100 -0.445 1.00 0.00 C ATOM 406 CG2 ILE A 29 -4.590 -2.600 0.940 1.00 0.00 C ATOM 407 CD1 ILE A 29 -3.779 -5.449 -0.219 1.00 0.00 C ATOM 0 H ILE A 29 -0.737 -3.590 0.500 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.309 -1.532 -0.296 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.962 -3.770 1.664 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.623 -3.608 -1.285 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.090 -4.248 -0.727 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.313 -3.411 1.029 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.625 -1.982 1.838 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.834 -1.990 0.070 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.699 -6.047 -1.126 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.274 -5.962 0.600 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.831 -5.311 0.033 1.00 0.00 H new ATOM 419 N VAL A 30 -2.122 -1.553 3.022 1.00 0.00 N ATOM 420 CA VAL A 30 -2.264 -0.718 4.209 1.00 0.00 C ATOM 421 C VAL A 30 -1.498 0.591 4.055 1.00 0.00 C ATOM 422 O VAL A 30 -1.934 1.638 4.536 1.00 0.00 O ATOM 423 CB VAL A 30 -1.763 -1.447 5.470 1.00 0.00 C ATOM 424 CG1 VAL A 30 -1.820 -0.525 6.678 1.00 0.00 C ATOM 425 CG2 VAL A 30 -2.577 -2.709 5.714 1.00 0.00 C ATOM 0 H VAL A 30 -1.846 -2.516 3.214 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.327 -0.503 4.320 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.724 -1.736 5.313 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.462 -1.057 7.559 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.190 0.347 6.500 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.848 -0.203 6.841 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.210 -3.212 6.609 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.626 -2.445 5.851 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.480 -3.376 4.857 1.00 0.00 H new ATOM 435 N HIS A 31 -0.355 0.526 3.380 1.00 0.00 N ATOM 436 CA HIS A 31 0.472 1.708 3.161 1.00 0.00 C ATOM 437 C HIS A 31 -0.128 2.596 2.075 1.00 0.00 C ATOM 438 O HIS A 31 0.145 3.795 2.022 1.00 0.00 O ATOM 439 CB HIS A 31 1.893 1.297 2.774 1.00 0.00 C ATOM 440 CG HIS A 31 2.768 2.452 2.397 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.473 3.195 3.321 1.00 0.00 N ATOM 442 CD2 HIS A 31 3.053 2.991 1.188 1.00 0.00 C ATOM 443 CE1 HIS A 31 4.152 4.141 2.697 1.00 0.00 C ATOM 444 NE2 HIS A 31 3.914 4.038 1.401 1.00 0.00 N ATOM 0 H HIS A 31 0.020 -0.332 2.975 1.00 0.00 H new ATOM 0 HA HIS A 31 0.507 2.275 4.091 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.348 0.764 3.609 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.846 0.599 1.938 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.470 3.038 4.329 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.673 2.659 0.233 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.792 4.874 3.166 1.00 0.00 H new ATOM 452 N GLN A 32 -0.943 1.999 1.212 1.00 0.00 N ATOM 453 CA GLN A 32 -1.579 2.737 0.127 1.00 0.00 C ATOM 454 C GLN A 32 -2.860 3.413 0.605 1.00 0.00 C ATOM 455 O GLN A 32 -3.304 4.403 0.025 1.00 0.00 O ATOM 456 CB GLN A 32 -1.889 1.800 -1.042 1.00 0.00 C ATOM 457 CG GLN A 32 -0.652 1.342 -1.799 1.00 0.00 C ATOM 458 CD GLN A 32 -0.978 0.802 -3.177 1.00 0.00 C ATOM 459 OE1 GLN A 32 -1.910 0.014 -3.343 1.00 0.00 O ATOM 460 NE2 GLN A 32 -0.210 1.223 -4.175 1.00 0.00 N ATOM 0 H GLN A 32 -1.179 1.007 1.243 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.886 3.509 -0.208 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.419 0.925 -0.665 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.562 2.306 -1.734 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.041 2.178 -1.895 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.142 0.570 -1.222 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.552 1.876 -3.992 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.382 0.893 -5.125 1.00 0.00 H new ATOM 469 N ARG A 33 -3.448 2.870 1.666 1.00 0.00 N ATOM 470 CA ARG A 33 -4.679 3.420 2.222 1.00 0.00 C ATOM 471 C ARG A 33 -4.530 4.913 2.502 1.00 0.00 C ATOM 472 O ARG A 33 -5.446 5.697 2.253 1.00 0.00 O ATOM 473 CB ARG A 33 -5.056 2.684 3.509 1.00 0.00 C ATOM 474 CG ARG A 33 -5.497 1.248 3.282 1.00 0.00 C ATOM 475 CD ARG A 33 -6.404 0.760 4.401 1.00 0.00 C ATOM 476 NE ARG A 33 -5.706 0.699 5.683 1.00 0.00 N ATOM 477 CZ ARG A 33 -6.326 0.702 6.858 1.00 0.00 C ATOM 478 NH1 ARG A 33 -7.650 0.761 6.913 1.00 0.00 N ATOM 479 NH2 ARG A 33 -5.622 0.645 7.981 1.00 0.00 N ATOM 0 H ARG A 33 -3.092 2.050 2.158 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.473 3.283 1.487 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.201 2.690 4.185 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.859 3.228 4.006 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.021 1.173 2.329 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.621 0.603 3.215 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.263 1.425 4.487 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.789 -0.228 4.151 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.687 0.652 5.676 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.195 0.804 6.052 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.123 0.763 7.817 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.604 0.599 7.943 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.099 0.647 8.883 1.00 0.00 H new ATOM 493 N THR A 34 -3.369 5.299 3.022 1.00 0.00 N ATOM 494 CA THR A 34 -3.100 6.696 3.337 1.00 0.00 C ATOM 495 C THR A 34 -2.931 7.524 2.068 1.00 0.00 C ATOM 496 O THR A 34 -3.326 8.689 2.018 1.00 0.00 O ATOM 497 CB THR A 34 -1.836 6.843 4.204 1.00 0.00 C ATOM 498 OG1 THR A 34 -1.701 8.198 4.649 1.00 0.00 O ATOM 499 CG2 THR A 34 -0.595 6.435 3.425 1.00 0.00 C ATOM 0 H THR A 34 -2.600 4.663 3.234 1.00 0.00 H new ATOM 0 HA THR A 34 -3.960 7.065 3.896 1.00 0.00 H new ATOM 0 HB THR A 34 -1.937 6.186 5.068 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.896 8.282 5.201 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.285 6.547 4.058 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.687 5.395 3.113 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.493 7.070 2.545 1.00 0.00 H new ATOM 507 N HIS A 35 -2.343 6.914 1.043 1.00 0.00 N ATOM 508 CA HIS A 35 -2.123 7.596 -0.228 1.00 0.00 C ATOM 509 C HIS A 35 -3.447 7.853 -0.942 1.00 0.00 C ATOM 510 O HIS A 35 -3.614 8.873 -1.610 1.00 0.00 O ATOM 511 CB HIS A 35 -1.201 6.767 -1.122 1.00 0.00 C ATOM 512 CG HIS A 35 0.254 7.048 -0.906 1.00 0.00 C ATOM 513 ND1 HIS A 35 0.842 8.255 -1.224 1.00 0.00 N ATOM 514 CD2 HIS A 35 1.241 6.272 -0.399 1.00 0.00 C ATOM 515 CE1 HIS A 35 2.128 8.208 -0.923 1.00 0.00 C ATOM 516 NE2 HIS A 35 2.395 7.016 -0.421 1.00 0.00 N ATOM 0 H HIS A 35 -2.011 5.950 1.068 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.649 8.556 -0.021 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.389 5.709 -0.942 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.449 6.961 -2.165 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.140 5.257 -0.044 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.840 9.008 -1.064 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.310 6.699 -0.101 1.00 0.00 H new ATOM 524 N SER A 36 -4.384 6.922 -0.796 1.00 0.00 N ATOM 525 CA SER A 36 -5.690 7.046 -1.431 1.00 0.00 C ATOM 526 C SER A 36 -6.494 8.181 -0.803 1.00 0.00 C ATOM 527 O SER A 36 -7.285 8.842 -1.474 1.00 0.00 O ATOM 528 CB SER A 36 -6.465 5.732 -1.314 1.00 0.00 C ATOM 529 OG SER A 36 -5.767 4.670 -1.941 1.00 0.00 O ATOM 0 H SER A 36 -4.263 6.073 -0.243 1.00 0.00 H new ATOM 0 HA SER A 36 -5.533 7.274 -2.485 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.627 5.494 -0.263 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.448 5.844 -1.770 1.00 0.00 H new ATOM 0 HG SER A 36 -4.954 4.468 -1.432 1.00 0.00 H new ATOM 535 N GLY A 37 -6.284 8.400 0.491 1.00 0.00 N ATOM 536 CA GLY A 37 -6.995 9.455 1.190 1.00 0.00 C ATOM 537 C GLY A 37 -7.029 10.751 0.403 1.00 0.00 C ATOM 538 O GLY A 37 -7.957 10.991 -0.368 1.00 0.00 O ATOM 0 H GLY A 37 -5.634 7.866 1.068 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.015 9.129 1.392 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.520 9.632 2.155 1.00 0.00 H new ATOM 542 N GLU A 38 -6.015 11.587 0.600 1.00 0.00 N ATOM 543 CA GLU A 38 -5.934 12.866 -0.095 1.00 0.00 C ATOM 544 C GLU A 38 -5.284 12.701 -1.465 1.00 0.00 C ATOM 545 O GLU A 38 -4.565 13.584 -1.934 1.00 0.00 O ATOM 546 CB GLU A 38 -5.144 13.877 0.738 1.00 0.00 C ATOM 547 CG GLU A 38 -3.743 13.408 1.095 1.00 0.00 C ATOM 548 CD GLU A 38 -3.012 14.385 1.995 1.00 0.00 C ATOM 549 OE1 GLU A 38 -2.773 15.530 1.555 1.00 0.00 O ATOM 550 OE2 GLU A 38 -2.678 14.007 3.137 1.00 0.00 O ATOM 0 H GLU A 38 -5.238 11.402 1.235 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.949 13.237 -0.236 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.075 14.815 0.187 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.693 14.087 1.656 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.804 12.439 1.590 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.168 13.263 0.180 1.00 0.00 H new ATOM 557 N SER A 39 -5.540 11.563 -2.102 1.00 0.00 N ATOM 558 CA SER A 39 -4.976 11.278 -3.416 1.00 0.00 C ATOM 559 C SER A 39 -5.283 12.408 -4.395 1.00 0.00 C ATOM 560 O SER A 39 -4.394 12.902 -5.088 1.00 0.00 O ATOM 561 CB SER A 39 -5.528 9.957 -3.956 1.00 0.00 C ATOM 562 OG SER A 39 -6.939 10.005 -4.078 1.00 0.00 O ATOM 0 H SER A 39 -6.135 10.823 -1.729 1.00 0.00 H new ATOM 0 HA SER A 39 -3.894 11.195 -3.310 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.083 9.744 -4.928 1.00 0.00 H new ATOM 0 HB3 SER A 39 -5.245 9.142 -3.290 1.00 0.00 H new ATOM 0 HG SER A 39 -7.350 9.640 -3.267 1.00 0.00 H new ATOM 568 N GLY A 40 -6.548 12.812 -4.445 1.00 0.00 N ATOM 569 CA GLY A 40 -6.951 13.880 -5.342 1.00 0.00 C ATOM 570 C GLY A 40 -7.814 14.919 -4.654 1.00 0.00 C ATOM 571 O GLY A 40 -9.043 14.854 -4.683 1.00 0.00 O ATOM 0 H GLY A 40 -7.301 12.419 -3.881 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.063 14.362 -5.750 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.499 13.456 -6.184 1.00 0.00 H new ATOM 575 N PRO A 41 -7.166 15.905 -4.017 1.00 0.00 N ATOM 576 CA PRO A 41 -7.863 16.981 -3.306 1.00 0.00 C ATOM 577 C PRO A 41 -8.580 17.934 -4.256 1.00 0.00 C ATOM 578 O PRO A 41 -7.997 18.909 -4.729 1.00 0.00 O ATOM 579 CB PRO A 41 -6.735 17.708 -2.569 1.00 0.00 C ATOM 580 CG PRO A 41 -5.513 17.425 -3.374 1.00 0.00 C ATOM 581 CD PRO A 41 -5.702 16.046 -3.942 1.00 0.00 C ATOM 0 HA PRO A 41 -8.642 16.597 -2.648 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -6.929 18.779 -2.506 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -6.630 17.343 -1.547 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -5.390 18.161 -4.169 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.618 17.472 -2.754 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -5.238 15.949 -4.924 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.257 15.284 -3.302 1.00 0.00 H new ATOM 589 N SER A 42 -9.848 17.646 -4.530 1.00 0.00 N ATOM 590 CA SER A 42 -10.644 18.476 -5.427 1.00 0.00 C ATOM 591 C SER A 42 -11.606 19.359 -4.638 1.00 0.00 C ATOM 592 O SER A 42 -12.753 18.984 -4.395 1.00 0.00 O ATOM 593 CB SER A 42 -11.426 17.600 -6.408 1.00 0.00 C ATOM 594 OG SER A 42 -10.554 16.946 -7.314 1.00 0.00 O ATOM 0 H SER A 42 -10.346 16.844 -4.144 1.00 0.00 H new ATOM 0 HA SER A 42 -9.964 19.118 -5.987 1.00 0.00 H new ATOM 0 HB2 SER A 42 -12.005 16.859 -5.857 1.00 0.00 H new ATOM 0 HB3 SER A 42 -12.137 18.214 -6.961 1.00 0.00 H new ATOM 0 HG SER A 42 -11.078 16.391 -7.929 1.00 0.00 H new ATOM 600 N SER A 43 -11.130 20.535 -4.242 1.00 0.00 N ATOM 601 CA SER A 43 -11.945 21.472 -3.477 1.00 0.00 C ATOM 602 C SER A 43 -11.830 22.883 -4.046 1.00 0.00 C ATOM 603 O SER A 43 -10.962 23.657 -3.646 1.00 0.00 O ATOM 604 CB SER A 43 -11.522 21.467 -2.007 1.00 0.00 C ATOM 605 OG SER A 43 -12.485 22.119 -1.197 1.00 0.00 O ATOM 0 H SER A 43 -10.184 20.862 -4.438 1.00 0.00 H new ATOM 0 HA SER A 43 -12.985 21.153 -3.550 1.00 0.00 H new ATOM 0 HB2 SER A 43 -11.391 20.440 -1.666 1.00 0.00 H new ATOM 0 HB3 SER A 43 -10.557 21.963 -1.901 1.00 0.00 H new ATOM 0 HG SER A 43 -12.192 22.101 -0.262 1.00 0.00 H new ATOM 611 N GLY A 44 -12.713 23.209 -4.985 1.00 0.00 N ATOM 612 CA GLY A 44 -12.694 24.526 -5.595 1.00 0.00 C ATOM 613 C GLY A 44 -14.077 25.139 -5.695 1.00 0.00 C ATOM 614 O GLY A 44 -15.039 24.411 -5.936 1.00 0.00 O ATOM 0 H GLY A 44 -13.441 22.585 -5.334 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -12.050 25.184 -5.012 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -12.258 24.455 -6.592 1.00 0.00 H new TER 618 GLY A 44 HETATM 619 ZN ZN A 201 3.658 5.075 -0.671 1.00 0.00 ZN