USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 307 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -113:sc= 0.0812 (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 180:sc= 0 USER MOD Single : A 6 SER OG : 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 GLN : amide:sc= -0.128 K(o=-0.13,f=-1.9!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 146:sc= -0.301 (180deg=-1.41) USER MOD Single : A 21 SER OG : rot 42:sc= 0.119 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.219 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -38:sc= 0.283 USER MOD Single : A 30 GLN : amide:sc=-0.00764 X(o=-0.0076,f=-0.012) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -49:sc= 0.0407 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 26:sc= 0.0856 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 11.524 -29.915 -5.446 1.00 0.00 N ATOM 2 CA GLY A 1 10.188 -29.521 -5.039 1.00 0.00 C ATOM 3 C GLY A 1 9.856 -28.096 -5.436 1.00 0.00 C ATOM 4 O GLY A 1 10.740 -27.331 -5.821 1.00 0.00 O ATOM 0 H1 GLY A 1 11.461 -30.651 -6.178 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.028 -29.090 -5.828 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.042 -30.287 -4.624 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.461 -30.198 -5.487 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.096 -29.624 -3.958 1.00 0.00 H new ATOM 8 N SER A 2 8.579 -27.740 -5.345 1.00 0.00 N ATOM 9 CA SER A 2 8.132 -26.399 -5.703 1.00 0.00 C ATOM 10 C SER A 2 6.760 -26.106 -5.105 1.00 0.00 C ATOM 11 O SER A 2 6.101 -26.996 -4.568 1.00 0.00 O ATOM 12 CB SER A 2 8.082 -26.245 -7.225 1.00 0.00 C ATOM 13 OG SER A 2 6.942 -26.891 -7.765 1.00 0.00 O ATOM 0 H SER A 2 7.836 -28.361 -5.026 1.00 0.00 H new ATOM 0 HA SER A 2 8.846 -25.683 -5.296 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.062 -25.187 -7.486 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.986 -26.666 -7.666 1.00 0.00 H new ATOM 0 HG SER A 2 6.932 -26.777 -8.738 1.00 0.00 H new ATOM 19 N SER A 3 6.336 -24.850 -5.201 1.00 0.00 N ATOM 20 CA SER A 3 5.043 -24.436 -4.667 1.00 0.00 C ATOM 21 C SER A 3 4.130 -23.934 -5.781 1.00 0.00 C ATOM 22 O SER A 3 4.573 -23.244 -6.698 1.00 0.00 O ATOM 23 CB SER A 3 5.230 -23.343 -3.613 1.00 0.00 C ATOM 24 OG SER A 3 5.501 -22.091 -4.219 1.00 0.00 O ATOM 0 H SER A 3 6.869 -24.101 -5.644 1.00 0.00 H new ATOM 0 HA SER A 3 4.575 -25.304 -4.202 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.332 -23.267 -3.000 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.049 -23.613 -2.946 1.00 0.00 H new ATOM 0 HG SER A 3 5.615 -21.409 -3.524 1.00 0.00 H new ATOM 30 N GLY A 4 2.851 -24.286 -5.693 1.00 0.00 N ATOM 31 CA GLY A 4 1.894 -23.862 -6.699 1.00 0.00 C ATOM 32 C GLY A 4 0.978 -22.762 -6.202 1.00 0.00 C ATOM 33 O GLY A 4 1.183 -22.218 -5.117 1.00 0.00 O ATOM 0 H GLY A 4 2.460 -24.857 -4.943 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.430 -23.513 -7.581 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.294 -24.718 -7.009 1.00 0.00 H new ATOM 37 N SER A 5 -0.034 -22.432 -6.997 1.00 0.00 N ATOM 38 CA SER A 5 -0.982 -21.385 -6.634 1.00 0.00 C ATOM 39 C SER A 5 -2.135 -21.327 -7.631 1.00 0.00 C ATOM 40 O SER A 5 -2.022 -21.809 -8.758 1.00 0.00 O ATOM 41 CB SER A 5 -0.277 -20.028 -6.573 1.00 0.00 C ATOM 42 OG SER A 5 -0.947 -19.144 -5.692 1.00 0.00 O ATOM 0 H SER A 5 -0.219 -22.875 -7.897 1.00 0.00 H new ATOM 0 HA SER A 5 -1.387 -21.621 -5.650 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.753 -20.164 -6.243 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.236 -19.591 -7.571 1.00 0.00 H new ATOM 0 HG SER A 5 -0.476 -18.285 -5.670 1.00 0.00 H new ATOM 48 N SER A 6 -3.246 -20.732 -7.207 1.00 0.00 N ATOM 49 CA SER A 6 -4.423 -20.614 -8.060 1.00 0.00 C ATOM 50 C SER A 6 -4.599 -19.178 -8.545 1.00 0.00 C ATOM 51 O SER A 6 -4.106 -18.236 -7.927 1.00 0.00 O ATOM 52 CB SER A 6 -5.674 -21.066 -7.305 1.00 0.00 C ATOM 53 OG SER A 6 -5.571 -22.425 -6.916 1.00 0.00 O ATOM 0 H SER A 6 -3.355 -20.324 -6.278 1.00 0.00 H new ATOM 0 HA SER A 6 -4.279 -21.258 -8.928 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.816 -20.442 -6.423 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.552 -20.931 -7.936 1.00 0.00 H new ATOM 0 HG SER A 6 -6.382 -22.690 -6.434 1.00 0.00 H new ATOM 59 N GLY A 7 -5.309 -19.019 -9.659 1.00 0.00 N ATOM 60 CA GLY A 7 -5.539 -17.697 -10.210 1.00 0.00 C ATOM 61 C GLY A 7 -5.478 -17.681 -11.724 1.00 0.00 C ATOM 62 O GLY A 7 -4.395 -17.659 -12.308 1.00 0.00 O ATOM 0 H GLY A 7 -5.729 -19.783 -10.189 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.515 -17.336 -9.885 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.795 -17.007 -9.812 1.00 0.00 H new ATOM 66 N GLU A 8 -6.644 -17.693 -12.362 1.00 0.00 N ATOM 67 CA GLU A 8 -6.718 -17.683 -13.818 1.00 0.00 C ATOM 68 C GLU A 8 -6.045 -16.437 -14.388 1.00 0.00 C ATOM 69 O GLU A 8 -5.217 -16.525 -15.294 1.00 0.00 O ATOM 70 CB GLU A 8 -8.176 -17.743 -14.278 1.00 0.00 C ATOM 71 CG GLU A 8 -8.725 -19.156 -14.377 1.00 0.00 C ATOM 72 CD GLU A 8 -8.826 -19.839 -13.027 1.00 0.00 C ATOM 73 OE1 GLU A 8 -9.176 -19.158 -12.041 1.00 0.00 O ATOM 74 OE2 GLU A 8 -8.556 -21.057 -12.958 1.00 0.00 O ATOM 0 H GLU A 8 -7.550 -17.710 -11.894 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.191 -18.562 -14.189 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.791 -17.171 -13.583 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.261 -17.260 -15.251 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.711 -19.127 -14.840 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.083 -19.746 -15.031 1.00 0.00 H new ATOM 81 N GLY A 9 -6.408 -15.277 -13.850 1.00 0.00 N ATOM 82 CA GLY A 9 -5.831 -14.030 -14.318 1.00 0.00 C ATOM 83 C GLY A 9 -5.449 -13.105 -13.179 1.00 0.00 C ATOM 84 O GLY A 9 -5.532 -13.483 -12.011 1.00 0.00 O ATOM 0 H GLY A 9 -7.091 -15.178 -13.099 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.948 -14.245 -14.919 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.544 -13.525 -14.969 1.00 0.00 H new ATOM 88 N GLU A 10 -5.028 -11.891 -13.520 1.00 0.00 N ATOM 89 CA GLU A 10 -4.629 -10.912 -12.516 1.00 0.00 C ATOM 90 C GLU A 10 -5.714 -9.856 -12.325 1.00 0.00 C ATOM 91 O GLU A 10 -6.392 -9.466 -13.277 1.00 0.00 O ATOM 92 CB GLU A 10 -3.315 -10.240 -12.920 1.00 0.00 C ATOM 93 CG GLU A 10 -3.471 -9.215 -14.030 1.00 0.00 C ATOM 94 CD GLU A 10 -3.522 -9.848 -15.407 1.00 0.00 C ATOM 95 OE1 GLU A 10 -2.871 -10.896 -15.603 1.00 0.00 O ATOM 96 OE2 GLU A 10 -4.214 -9.297 -16.288 1.00 0.00 O ATOM 0 H GLU A 10 -4.955 -11.562 -14.483 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.485 -11.437 -11.571 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.882 -9.753 -12.046 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.609 -11.006 -13.241 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.383 -8.642 -13.864 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.640 -8.511 -13.989 1.00 0.00 H new ATOM 103 N LYS A 11 -5.874 -9.397 -11.089 1.00 0.00 N ATOM 104 CA LYS A 11 -6.876 -8.386 -10.771 1.00 0.00 C ATOM 105 C LYS A 11 -6.580 -7.079 -11.499 1.00 0.00 C ATOM 106 O LYS A 11 -5.426 -6.710 -11.718 1.00 0.00 O ATOM 107 CB LYS A 11 -6.922 -8.142 -9.261 1.00 0.00 C ATOM 108 CG LYS A 11 -7.810 -9.121 -8.513 1.00 0.00 C ATOM 109 CD LYS A 11 -7.098 -10.440 -8.261 1.00 0.00 C ATOM 110 CE LYS A 11 -7.915 -11.351 -7.358 1.00 0.00 C ATOM 111 NZ LYS A 11 -7.729 -11.017 -5.919 1.00 0.00 N ATOM 0 H LYS A 11 -5.322 -9.709 -10.290 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.846 -8.755 -11.103 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.910 -8.203 -8.861 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.277 -7.128 -9.076 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.115 -8.684 -7.562 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.719 -9.301 -9.087 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.910 -10.941 -9.211 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.127 -10.249 -7.804 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.971 -11.267 -7.617 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.626 -12.388 -7.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.302 -11.660 -5.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.726 -11.121 -5.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.029 -10.036 -5.749 1.00 0.00 H new ATOM 125 N PRO A 12 -7.645 -6.360 -11.882 1.00 0.00 N ATOM 126 CA PRO A 12 -7.524 -5.082 -12.590 1.00 0.00 C ATOM 127 C PRO A 12 -6.975 -3.974 -11.696 1.00 0.00 C ATOM 128 O PRO A 12 -6.482 -2.957 -12.184 1.00 0.00 O ATOM 129 CB PRO A 12 -8.964 -4.769 -13.006 1.00 0.00 C ATOM 130 CG PRO A 12 -9.810 -5.493 -12.016 1.00 0.00 C ATOM 131 CD PRO A 12 -9.050 -6.739 -11.655 1.00 0.00 C ATOM 0 HA PRO A 12 -6.828 -5.144 -13.427 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.158 -3.697 -12.984 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.165 -5.108 -14.022 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.992 -4.878 -11.135 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.784 -5.739 -12.440 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.225 -7.031 -10.619 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.344 -7.584 -12.278 1.00 0.00 H new ATOM 139 N TYR A 13 -7.064 -4.179 -10.387 1.00 0.00 N ATOM 140 CA TYR A 13 -6.578 -3.196 -9.425 1.00 0.00 C ATOM 141 C TYR A 13 -5.368 -3.731 -8.665 1.00 0.00 C ATOM 142 O TYR A 13 -5.361 -3.765 -7.435 1.00 0.00 O ATOM 143 CB TYR A 13 -7.688 -2.822 -8.442 1.00 0.00 C ATOM 144 CG TYR A 13 -8.712 -1.870 -9.018 1.00 0.00 C ATOM 145 CD1 TYR A 13 -9.836 -2.346 -9.680 1.00 0.00 C ATOM 146 CD2 TYR A 13 -8.554 -0.495 -8.900 1.00 0.00 C ATOM 147 CE1 TYR A 13 -10.774 -1.481 -10.209 1.00 0.00 C ATOM 148 CE2 TYR A 13 -9.488 0.378 -9.425 1.00 0.00 C ATOM 149 CZ TYR A 13 -10.596 -0.119 -10.078 1.00 0.00 C ATOM 150 OH TYR A 13 -11.527 0.747 -10.603 1.00 0.00 O ATOM 0 H TYR A 13 -7.468 -5.016 -9.967 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.274 -2.305 -9.975 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.193 -3.731 -8.114 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.241 -2.369 -7.557 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.979 -3.411 -9.783 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.687 -0.102 -8.390 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.642 -1.868 -10.722 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.351 1.444 -9.324 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.253 1.670 -10.423 1.00 0.00 H new ATOM 160 N GLN A 14 -4.347 -4.145 -9.408 1.00 0.00 N ATOM 161 CA GLN A 14 -3.131 -4.678 -8.804 1.00 0.00 C ATOM 162 C GLN A 14 -1.973 -3.697 -8.956 1.00 0.00 C ATOM 163 O GLN A 14 -1.560 -3.375 -10.070 1.00 0.00 O ATOM 164 CB GLN A 14 -2.765 -6.020 -9.442 1.00 0.00 C ATOM 165 CG GLN A 14 -1.645 -6.751 -8.720 1.00 0.00 C ATOM 166 CD GLN A 14 -0.932 -7.750 -9.610 1.00 0.00 C ATOM 167 OE1 GLN A 14 -0.974 -7.647 -10.837 1.00 0.00 O ATOM 168 NE2 GLN A 14 -0.273 -8.725 -8.996 1.00 0.00 N ATOM 0 H GLN A 14 -4.337 -4.122 -10.428 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.319 -4.828 -7.741 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.650 -6.657 -9.462 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.470 -5.852 -10.478 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.924 -6.024 -8.346 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.054 -7.270 -7.853 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.265 -8.772 -7.977 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.225 -9.427 -9.543 1.00 0.00 H new ATOM 177 N CYS A 15 -1.453 -3.225 -7.828 1.00 0.00 N ATOM 178 CA CYS A 15 -0.343 -2.280 -7.834 1.00 0.00 C ATOM 179 C CYS A 15 0.816 -2.808 -8.675 1.00 0.00 C ATOM 180 O CYS A 15 1.478 -3.776 -8.300 1.00 0.00 O ATOM 181 CB CYS A 15 0.132 -2.008 -6.405 1.00 0.00 C ATOM 182 SG CYS A 15 1.173 -0.524 -6.237 1.00 0.00 S ATOM 0 H CYS A 15 -1.783 -3.482 -6.898 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.695 -1.348 -8.276 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.739 -1.903 -5.758 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.691 -2.873 -6.049 1.00 0.00 H new ATOM 187 N SER A 16 1.056 -2.164 -9.813 1.00 0.00 N ATOM 188 CA SER A 16 2.133 -2.570 -10.709 1.00 0.00 C ATOM 189 C SER A 16 3.465 -1.976 -10.261 1.00 0.00 C ATOM 190 O SER A 16 4.293 -1.592 -11.086 1.00 0.00 O ATOM 191 CB SER A 16 1.824 -2.135 -12.142 1.00 0.00 C ATOM 192 OG SER A 16 1.685 -0.728 -12.229 1.00 0.00 O ATOM 0 H SER A 16 0.519 -1.359 -10.136 1.00 0.00 H new ATOM 0 HA SER A 16 2.210 -3.657 -10.676 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.622 -2.466 -12.806 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.907 -2.616 -12.482 1.00 0.00 H new ATOM 0 HG SER A 16 1.489 -0.475 -13.155 1.00 0.00 H new ATOM 198 N GLU A 17 3.663 -1.905 -8.948 1.00 0.00 N ATOM 199 CA GLU A 17 4.894 -1.357 -8.391 1.00 0.00 C ATOM 200 C GLU A 17 5.554 -2.355 -7.443 1.00 0.00 C ATOM 201 O GLU A 17 6.762 -2.583 -7.506 1.00 0.00 O ATOM 202 CB GLU A 17 4.607 -0.049 -7.652 1.00 0.00 C ATOM 203 CG GLU A 17 4.465 1.152 -8.573 1.00 0.00 C ATOM 204 CD GLU A 17 5.687 1.368 -9.443 1.00 0.00 C ATOM 205 OE1 GLU A 17 6.813 1.332 -8.905 1.00 0.00 O ATOM 206 OE2 GLU A 17 5.517 1.573 -10.663 1.00 0.00 O ATOM 0 H GLU A 17 2.988 -2.220 -8.251 1.00 0.00 H new ATOM 0 HA GLU A 17 5.579 -1.158 -9.216 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.691 -0.162 -7.073 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.412 0.141 -6.942 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.590 1.016 -9.209 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.288 2.045 -7.974 1.00 0.00 H new ATOM 213 N CYS A 18 4.751 -2.947 -6.565 1.00 0.00 N ATOM 214 CA CYS A 18 5.255 -3.920 -5.603 1.00 0.00 C ATOM 215 C CYS A 18 4.716 -5.315 -5.907 1.00 0.00 C ATOM 216 O CYS A 18 5.481 -6.266 -6.066 1.00 0.00 O ATOM 217 CB CYS A 18 4.866 -3.510 -4.181 1.00 0.00 C ATOM 218 SG CYS A 18 3.142 -2.942 -4.016 1.00 0.00 S ATOM 0 H CYS A 18 3.749 -2.770 -6.500 1.00 0.00 H new ATOM 0 HA CYS A 18 6.342 -3.944 -5.683 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.023 -4.358 -3.514 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.533 -2.714 -3.848 1.00 0.00 H new ATOM 223 N GLY A 19 3.394 -5.429 -5.987 1.00 0.00 N ATOM 224 CA GLY A 19 2.776 -6.710 -6.272 1.00 0.00 C ATOM 225 C GLY A 19 1.652 -7.039 -5.310 1.00 0.00 C ATOM 226 O GLY A 19 1.684 -8.067 -4.633 1.00 0.00 O ATOM 0 H GLY A 19 2.740 -4.657 -5.859 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.388 -6.704 -7.291 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.532 -7.493 -6.224 1.00 0.00 H new ATOM 230 N LYS A 20 0.655 -6.163 -5.246 1.00 0.00 N ATOM 231 CA LYS A 20 -0.485 -6.363 -4.359 1.00 0.00 C ATOM 232 C LYS A 20 -1.756 -5.776 -4.965 1.00 0.00 C ATOM 233 O LYS A 20 -1.711 -4.764 -5.665 1.00 0.00 O ATOM 234 CB LYS A 20 -0.215 -5.724 -2.995 1.00 0.00 C ATOM 235 CG LYS A 20 0.230 -4.274 -3.080 1.00 0.00 C ATOM 236 CD LYS A 20 1.109 -3.891 -1.902 1.00 0.00 C ATOM 237 CE LYS A 20 0.352 -3.988 -0.586 1.00 0.00 C ATOM 238 NZ LYS A 20 0.415 -5.360 -0.010 1.00 0.00 N ATOM 0 H LYS A 20 0.613 -5.307 -5.799 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.628 -7.436 -4.229 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.120 -5.783 -2.390 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.552 -6.301 -2.478 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.776 -4.114 -4.010 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.645 -3.625 -3.108 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.981 -4.544 -1.870 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.477 -2.874 -2.037 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.769 -3.276 0.126 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.689 -3.708 -0.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.436 -5.300 1.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.422 -5.901 -0.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.275 -5.839 -0.347 1.00 0.00 H new ATOM 252 N SER A 21 -2.888 -6.415 -4.689 1.00 0.00 N ATOM 253 CA SER A 21 -4.171 -5.957 -5.209 1.00 0.00 C ATOM 254 C SER A 21 -5.067 -5.456 -4.080 1.00 0.00 C ATOM 255 O SER A 21 -4.940 -5.887 -2.934 1.00 0.00 O ATOM 256 CB SER A 21 -4.870 -7.086 -5.969 1.00 0.00 C ATOM 257 OG SER A 21 -6.141 -6.672 -6.440 1.00 0.00 O ATOM 0 H SER A 21 -2.943 -7.252 -4.108 1.00 0.00 H new ATOM 0 HA SER A 21 -3.983 -5.130 -5.894 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.252 -7.400 -6.810 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.985 -7.952 -5.317 1.00 0.00 H new ATOM 0 HG SER A 21 -6.078 -5.760 -6.793 1.00 0.00 H new ATOM 263 N PHE A 22 -5.974 -4.544 -4.413 1.00 0.00 N ATOM 264 CA PHE A 22 -6.892 -3.983 -3.428 1.00 0.00 C ATOM 265 C PHE A 22 -8.320 -3.965 -3.965 1.00 0.00 C ATOM 266 O PHE A 22 -8.557 -4.243 -5.140 1.00 0.00 O ATOM 267 CB PHE A 22 -6.460 -2.566 -3.046 1.00 0.00 C ATOM 268 CG PHE A 22 -4.999 -2.453 -2.718 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.443 -3.210 -1.699 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.180 -1.589 -3.428 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.099 -3.107 -1.394 1.00 0.00 C ATOM 272 CE2 PHE A 22 -2.835 -1.482 -3.128 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.294 -2.243 -2.110 1.00 0.00 C ATOM 0 H PHE A 22 -6.093 -4.177 -5.357 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.864 -4.615 -2.540 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.693 -1.890 -3.868 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.044 -2.236 -2.187 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.067 -3.888 -1.137 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.598 -0.992 -4.225 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.679 -3.702 -0.596 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.208 -0.804 -3.689 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.243 -2.162 -1.874 1.00 0.00 H new ATOM 283 N SER A 23 -9.269 -3.635 -3.094 1.00 0.00 N ATOM 284 CA SER A 23 -10.674 -3.584 -3.477 1.00 0.00 C ATOM 285 C SER A 23 -11.147 -2.141 -3.619 1.00 0.00 C ATOM 286 O SER A 23 -11.856 -1.620 -2.759 1.00 0.00 O ATOM 287 CB SER A 23 -11.534 -4.315 -2.444 1.00 0.00 C ATOM 288 OG SER A 23 -11.465 -5.719 -2.624 1.00 0.00 O ATOM 0 H SER A 23 -9.089 -3.399 -2.118 1.00 0.00 H new ATOM 0 HA SER A 23 -10.779 -4.079 -4.442 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.199 -4.057 -1.439 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.569 -3.985 -2.529 1.00 0.00 H new ATOM 0 HG SER A 23 -12.022 -6.163 -1.951 1.00 0.00 H new ATOM 294 N GLY A 24 -10.748 -1.499 -4.713 1.00 0.00 N ATOM 295 CA GLY A 24 -11.139 -0.121 -4.949 1.00 0.00 C ATOM 296 C GLY A 24 -10.006 0.715 -5.512 1.00 0.00 C ATOM 297 O GLY A 24 -8.836 0.353 -5.386 1.00 0.00 O ATOM 0 H GLY A 24 -10.161 -1.908 -5.440 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.981 -0.099 -5.641 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.483 0.321 -4.014 1.00 0.00 H new ATOM 301 N SER A 25 -10.354 1.835 -6.137 1.00 0.00 N ATOM 302 CA SER A 25 -9.358 2.722 -6.727 1.00 0.00 C ATOM 303 C SER A 25 -8.691 3.579 -5.655 1.00 0.00 C ATOM 304 O SER A 25 -7.465 3.605 -5.539 1.00 0.00 O ATOM 305 CB SER A 25 -10.005 3.619 -7.783 1.00 0.00 C ATOM 306 OG SER A 25 -10.995 4.453 -7.207 1.00 0.00 O ATOM 0 H SER A 25 -11.318 2.150 -6.248 1.00 0.00 H new ATOM 0 HA SER A 25 -8.595 2.106 -7.202 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.241 4.233 -8.261 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.453 3.003 -8.563 1.00 0.00 H new ATOM 0 HG SER A 25 -11.392 5.018 -7.903 1.00 0.00 H new ATOM 312 N TYR A 26 -9.506 4.277 -4.873 1.00 0.00 N ATOM 313 CA TYR A 26 -8.997 5.138 -3.812 1.00 0.00 C ATOM 314 C TYR A 26 -7.893 4.436 -3.025 1.00 0.00 C ATOM 315 O TYR A 26 -6.834 5.011 -2.773 1.00 0.00 O ATOM 316 CB TYR A 26 -10.130 5.546 -2.869 1.00 0.00 C ATOM 317 CG TYR A 26 -9.724 6.584 -1.848 1.00 0.00 C ATOM 318 CD1 TYR A 26 -9.371 7.870 -2.238 1.00 0.00 C ATOM 319 CD2 TYR A 26 -9.692 6.279 -0.493 1.00 0.00 C ATOM 320 CE1 TYR A 26 -8.998 8.822 -1.309 1.00 0.00 C ATOM 321 CE2 TYR A 26 -9.322 7.225 0.444 1.00 0.00 C ATOM 322 CZ TYR A 26 -8.976 8.495 0.031 1.00 0.00 C ATOM 323 OH TYR A 26 -8.606 9.439 0.961 1.00 0.00 O ATOM 0 H TYR A 26 -10.523 4.264 -4.954 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.578 6.032 -4.274 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -10.960 5.934 -3.459 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.495 4.660 -2.349 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.389 8.130 -3.286 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -9.961 5.285 -0.166 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.725 9.816 -1.630 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.304 6.972 1.494 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.645 9.047 1.858 1.00 0.00 H new ATOM 333 N ARG A 27 -8.151 3.191 -2.639 1.00 0.00 N ATOM 334 CA ARG A 27 -7.181 2.410 -1.881 1.00 0.00 C ATOM 335 C ARG A 27 -5.859 2.303 -2.635 1.00 0.00 C ATOM 336 O ARG A 27 -4.793 2.585 -2.086 1.00 0.00 O ATOM 337 CB ARG A 27 -7.732 1.012 -1.595 1.00 0.00 C ATOM 338 CG ARG A 27 -6.939 0.248 -0.546 1.00 0.00 C ATOM 339 CD ARG A 27 -7.135 0.841 0.840 1.00 0.00 C ATOM 340 NE ARG A 27 -8.502 0.668 1.322 1.00 0.00 N ATOM 341 CZ ARG A 27 -8.944 1.162 2.473 1.00 0.00 C ATOM 342 NH1 ARG A 27 -8.130 1.857 3.256 1.00 0.00 N ATOM 343 NH2 ARG A 27 -10.203 0.963 2.843 1.00 0.00 N ATOM 0 H ARG A 27 -9.023 2.702 -2.839 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.999 2.922 -0.936 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.767 1.099 -1.264 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.741 0.438 -2.521 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.249 -0.797 -0.543 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.880 0.266 -0.804 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.443 0.369 1.537 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.890 1.903 0.818 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.154 0.139 0.743 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.162 2.013 2.975 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.472 2.235 4.139 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -10.833 0.430 2.243 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.541 1.343 3.727 1.00 0.00 H new ATOM 357 N LEU A 28 -5.936 1.895 -3.897 1.00 0.00 N ATOM 358 CA LEU A 28 -4.745 1.750 -4.728 1.00 0.00 C ATOM 359 C LEU A 28 -3.947 3.049 -4.766 1.00 0.00 C ATOM 360 O LEU A 28 -2.791 3.094 -4.342 1.00 0.00 O ATOM 361 CB LEU A 28 -5.138 1.337 -6.148 1.00 0.00 C ATOM 362 CG LEU A 28 -3.992 0.895 -7.059 1.00 0.00 C ATOM 363 CD1 LEU A 28 -3.611 -0.549 -6.775 1.00 0.00 C ATOM 364 CD2 LEU A 28 -4.376 1.070 -8.521 1.00 0.00 C ATOM 0 H LEU A 28 -6.810 1.659 -4.367 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.118 0.973 -4.291 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.858 0.522 -6.082 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.649 2.176 -6.621 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.126 1.524 -6.854 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.794 -0.846 -7.433 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.294 -0.644 -5.737 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.472 -1.194 -6.952 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.549 0.751 -9.155 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.256 0.466 -8.741 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.598 2.119 -8.716 1.00 0.00 H new ATOM 376 N THR A 29 -4.571 4.107 -5.276 1.00 0.00 N ATOM 377 CA THR A 29 -3.919 5.407 -5.369 1.00 0.00 C ATOM 378 C THR A 29 -3.229 5.771 -4.059 1.00 0.00 C ATOM 379 O THR A 29 -2.030 6.049 -4.037 1.00 0.00 O ATOM 380 CB THR A 29 -4.926 6.516 -5.730 1.00 0.00 C ATOM 381 OG1 THR A 29 -5.966 6.572 -4.747 1.00 0.00 O ATOM 382 CG2 THR A 29 -5.533 6.270 -7.103 1.00 0.00 C ATOM 0 H THR A 29 -5.527 4.088 -5.631 1.00 0.00 H new ATOM 0 HA THR A 29 -3.174 5.331 -6.161 1.00 0.00 H new ATOM 0 HB THR A 29 -4.394 7.467 -5.750 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.196 5.663 -4.462 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.241 7.066 -7.336 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.742 6.256 -7.853 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.052 5.311 -7.105 1.00 0.00 H new ATOM 390 N GLN A 30 -3.992 5.766 -2.972 1.00 0.00 N ATOM 391 CA GLN A 30 -3.452 6.095 -1.658 1.00 0.00 C ATOM 392 C GLN A 30 -2.130 5.373 -1.416 1.00 0.00 C ATOM 393 O GLN A 30 -1.124 5.995 -1.076 1.00 0.00 O ATOM 394 CB GLN A 30 -4.455 5.728 -0.564 1.00 0.00 C ATOM 395 CG GLN A 30 -5.688 6.617 -0.546 1.00 0.00 C ATOM 396 CD GLN A 30 -5.415 7.983 0.052 1.00 0.00 C ATOM 397 OE1 GLN A 30 -5.064 8.101 1.226 1.00 0.00 O ATOM 398 NE2 GLN A 30 -5.573 9.025 -0.756 1.00 0.00 N ATOM 0 H GLN A 30 -4.986 5.538 -2.975 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.269 7.169 -1.627 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.766 4.692 -0.700 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.960 5.787 0.406 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.059 6.738 -1.564 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.477 6.126 0.024 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.865 8.881 -1.723 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.402 9.969 -0.410 1.00 0.00 H new ATOM 407 N HIS A 31 -2.141 4.056 -1.594 1.00 0.00 N ATOM 408 CA HIS A 31 -0.942 3.248 -1.395 1.00 0.00 C ATOM 409 C HIS A 31 0.159 3.661 -2.367 1.00 0.00 C ATOM 410 O HIS A 31 1.267 4.002 -1.955 1.00 0.00 O ATOM 411 CB HIS A 31 -1.266 1.764 -1.573 1.00 0.00 C ATOM 412 CG HIS A 31 -0.066 0.922 -1.880 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.829 0.509 -0.916 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.383 0.414 -3.051 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.778 -0.216 -1.482 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.530 -0.289 -2.777 1.00 0.00 N ATOM 0 H HIS A 31 -2.966 3.526 -1.875 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.586 3.415 -0.378 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.738 1.392 -0.664 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.993 1.653 -2.378 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.768 0.729 0.078 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.076 0.538 -4.021 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.614 -0.671 -0.972 1.00 0.00 H new ATOM 424 N TRP A 32 -0.155 3.627 -3.657 1.00 0.00 N ATOM 425 CA TRP A 32 0.809 3.997 -4.687 1.00 0.00 C ATOM 426 C TRP A 32 1.645 5.193 -4.246 1.00 0.00 C ATOM 427 O TRP A 32 2.775 5.372 -4.701 1.00 0.00 O ATOM 428 CB TRP A 32 0.087 4.319 -5.997 1.00 0.00 C ATOM 429 CG TRP A 32 -0.232 3.104 -6.814 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.860 1.970 -6.385 1.00 0.00 C ATOM 431 CD2 TRP A 32 0.064 2.901 -8.200 1.00 0.00 C ATOM 432 NE1 TRP A 32 -0.973 1.074 -7.421 1.00 0.00 N ATOM 433 CE2 TRP A 32 -0.414 1.621 -8.545 1.00 0.00 C ATOM 434 CE3 TRP A 32 0.685 3.675 -9.183 1.00 0.00 C ATOM 435 CZ2 TRP A 32 -0.289 1.102 -9.831 1.00 0.00 C ATOM 436 CZ3 TRP A 32 0.809 3.158 -10.459 1.00 0.00 C ATOM 437 CH2 TRP A 32 0.323 1.882 -10.774 1.00 0.00 C ATOM 0 H TRP A 32 -1.068 3.347 -4.014 1.00 0.00 H new ATOM 0 HA TRP A 32 1.477 3.150 -4.846 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.838 4.850 -5.773 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.706 4.993 -6.588 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -1.216 1.802 -5.379 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.403 0.151 -7.362 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.062 4.660 -8.950 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.662 0.118 -10.076 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 1.289 3.748 -11.226 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.434 1.507 -11.781 1.00 0.00 H new ATOM 448 N ILE A 33 1.084 6.007 -3.359 1.00 0.00 N ATOM 449 CA ILE A 33 1.780 7.185 -2.856 1.00 0.00 C ATOM 450 C ILE A 33 3.161 6.821 -2.321 1.00 0.00 C ATOM 451 O ILE A 33 4.152 7.487 -2.622 1.00 0.00 O ATOM 452 CB ILE A 33 0.977 7.881 -1.742 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.393 8.318 -2.267 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.748 9.075 -1.199 1.00 0.00 C ATOM 455 CD1 ILE A 33 -0.323 9.455 -3.262 1.00 0.00 C ATOM 0 H ILE A 33 0.149 5.873 -2.974 1.00 0.00 H new ATOM 0 HA ILE A 33 1.888 7.870 -3.697 1.00 0.00 H new ATOM 0 HB ILE A 33 0.824 7.172 -0.928 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -0.883 7.465 -2.736 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -1.016 8.620 -1.425 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.167 9.556 -0.412 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.701 8.738 -0.791 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.929 9.788 -2.004 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.330 9.712 -3.592 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.138 10.323 -2.791 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.273 9.150 -4.122 1.00 0.00 H new ATOM 467 N THR A 34 3.219 5.757 -1.525 1.00 0.00 N ATOM 468 CA THR A 34 4.478 5.303 -0.948 1.00 0.00 C ATOM 469 C THR A 34 5.537 5.103 -2.026 1.00 0.00 C ATOM 470 O THR A 34 6.730 5.277 -1.778 1.00 0.00 O ATOM 471 CB THR A 34 4.297 3.985 -0.172 1.00 0.00 C ATOM 472 OG1 THR A 34 5.480 3.693 0.581 1.00 0.00 O ATOM 473 CG2 THR A 34 3.996 2.835 -1.121 1.00 0.00 C ATOM 0 H THR A 34 2.409 5.194 -1.266 1.00 0.00 H new ATOM 0 HA THR A 34 4.808 6.080 -0.259 1.00 0.00 H new ATOM 0 HB THR A 34 3.454 4.103 0.509 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.356 2.854 1.073 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.872 1.915 -0.550 1.00 0.00 H new ATOM 0 HG22 THR A 34 3.079 3.047 -1.670 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.821 2.718 -1.824 1.00 0.00 H new ATOM 481 N HIS A 35 5.093 4.737 -3.225 1.00 0.00 N ATOM 482 CA HIS A 35 6.003 4.514 -4.342 1.00 0.00 C ATOM 483 C HIS A 35 6.510 5.840 -4.902 1.00 0.00 C ATOM 484 O HIS A 35 7.665 5.951 -5.315 1.00 0.00 O ATOM 485 CB HIS A 35 5.307 3.715 -5.444 1.00 0.00 C ATOM 486 CG HIS A 35 4.959 2.315 -5.040 1.00 0.00 C ATOM 487 ND1 HIS A 35 5.829 1.492 -4.356 1.00 0.00 N ATOM 488 CD2 HIS A 35 3.829 1.595 -5.225 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.248 0.325 -4.140 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.033 0.362 -4.657 1.00 0.00 N ATOM 0 H HIS A 35 4.109 4.589 -3.447 1.00 0.00 H new ATOM 0 HA HIS A 35 6.856 3.944 -3.975 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.396 4.236 -5.739 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.954 3.681 -6.321 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.773 1.745 -4.063 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.932 1.928 -5.727 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.691 -0.516 -3.628 1.00 0.00 H new ATOM 498 N THR A 36 5.639 6.844 -4.914 1.00 0.00 N ATOM 499 CA THR A 36 5.997 8.161 -5.425 1.00 0.00 C ATOM 500 C THR A 36 6.495 9.068 -4.306 1.00 0.00 C ATOM 501 O THR A 36 6.640 10.276 -4.491 1.00 0.00 O ATOM 502 CB THR A 36 4.802 8.836 -6.124 1.00 0.00 C ATOM 503 OG1 THR A 36 5.272 9.785 -7.089 1.00 0.00 O ATOM 504 CG2 THR A 36 3.907 9.535 -5.112 1.00 0.00 C ATOM 0 H THR A 36 4.680 6.770 -4.575 1.00 0.00 H new ATOM 0 HA THR A 36 6.796 8.012 -6.151 1.00 0.00 H new ATOM 0 HB THR A 36 4.220 8.064 -6.627 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.944 10.366 -6.676 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.070 10.004 -5.629 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.528 8.805 -4.396 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.481 10.297 -4.584 1.00 0.00 H new ATOM 512 N ARG A 37 6.756 8.478 -3.144 1.00 0.00 N ATOM 513 CA ARG A 37 7.237 9.234 -1.994 1.00 0.00 C ATOM 514 C ARG A 37 8.643 8.790 -1.601 1.00 0.00 C ATOM 515 O ARG A 37 8.844 7.664 -1.147 1.00 0.00 O ATOM 516 CB ARG A 37 6.286 9.061 -0.808 1.00 0.00 C ATOM 517 CG ARG A 37 5.095 10.005 -0.839 1.00 0.00 C ATOM 518 CD ARG A 37 4.605 10.329 0.563 1.00 0.00 C ATOM 519 NE ARG A 37 5.363 11.420 1.170 1.00 0.00 N ATOM 520 CZ ARG A 37 5.388 11.660 2.476 1.00 0.00 C ATOM 521 NH1 ARG A 37 4.699 10.891 3.308 1.00 0.00 N ATOM 522 NH2 ARG A 37 6.102 12.672 2.952 1.00 0.00 N ATOM 0 H ARG A 37 6.642 7.479 -2.974 1.00 0.00 H new ATOM 0 HA ARG A 37 7.271 10.287 -2.272 1.00 0.00 H new ATOM 0 HB2 ARG A 37 5.924 8.033 -0.791 1.00 0.00 H new ATOM 0 HB3 ARG A 37 6.840 9.219 0.117 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.373 10.927 -1.351 1.00 0.00 H new ATOM 0 HG3 ARG A 37 4.286 9.553 -1.413 1.00 0.00 H new ATOM 0 HD2 ARG A 37 3.550 10.599 0.525 1.00 0.00 H new ATOM 0 HD3 ARG A 37 4.685 9.440 1.189 1.00 0.00 H new ATOM 0 HE ARG A 37 5.903 12.031 0.557 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.148 10.113 2.945 1.00 0.00 H new ATOM 0 HH12 ARG A 37 4.720 11.078 4.311 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.632 13.266 2.315 1.00 0.00 H new ATOM 0 HH22 ARG A 37 6.121 12.856 3.955 1.00 0.00 H new ATOM 536 N GLU A 38 9.612 9.682 -1.780 1.00 0.00 N ATOM 537 CA GLU A 38 10.999 9.380 -1.445 1.00 0.00 C ATOM 538 C GLU A 38 11.079 8.501 -0.201 1.00 0.00 C ATOM 539 O GLU A 38 10.244 8.599 0.698 1.00 0.00 O ATOM 540 CB GLU A 38 11.786 10.673 -1.221 1.00 0.00 C ATOM 541 CG GLU A 38 13.271 10.539 -1.510 1.00 0.00 C ATOM 542 CD GLU A 38 13.559 10.265 -2.973 1.00 0.00 C ATOM 543 OE1 GLU A 38 13.700 11.239 -3.742 1.00 0.00 O ATOM 544 OE2 GLU A 38 13.644 9.078 -3.349 1.00 0.00 O ATOM 0 H GLU A 38 9.463 10.619 -2.155 1.00 0.00 H new ATOM 0 HA GLU A 38 11.438 8.836 -2.282 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.370 11.456 -1.855 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.653 10.995 -0.188 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.780 11.455 -1.209 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.683 9.731 -0.905 1.00 0.00 H new ATOM 551 N LYS A 39 12.091 7.641 -0.156 1.00 0.00 N ATOM 552 CA LYS A 39 12.283 6.743 0.977 1.00 0.00 C ATOM 553 C LYS A 39 13.766 6.472 1.211 1.00 0.00 C ATOM 554 O LYS A 39 14.567 6.425 0.278 1.00 0.00 O ATOM 555 CB LYS A 39 11.543 5.425 0.741 1.00 0.00 C ATOM 556 CG LYS A 39 12.254 4.494 -0.226 1.00 0.00 C ATOM 557 CD LYS A 39 11.464 3.215 -0.451 1.00 0.00 C ATOM 558 CE LYS A 39 12.312 2.147 -1.125 1.00 0.00 C ATOM 559 NZ LYS A 39 11.509 0.946 -1.485 1.00 0.00 N ATOM 0 H LYS A 39 12.791 7.547 -0.892 1.00 0.00 H new ATOM 0 HA LYS A 39 11.876 7.226 1.865 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.414 4.914 1.695 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.546 5.641 0.358 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.404 5.002 -1.178 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.242 4.249 0.163 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.097 2.840 0.504 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.590 3.429 -1.066 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.770 2.560 -2.024 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.124 1.855 -0.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.123 0.242 -1.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.093 0.536 -0.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.749 1.220 -2.140 1.00 0.00 H new ATOM 573 N PRO A 40 14.141 6.287 2.485 1.00 0.00 N ATOM 574 CA PRO A 40 15.529 6.015 2.871 1.00 0.00 C ATOM 575 C PRO A 40 15.992 4.630 2.431 1.00 0.00 C ATOM 576 O PRO A 40 15.220 3.671 2.454 1.00 0.00 O ATOM 577 CB PRO A 40 15.498 6.109 4.398 1.00 0.00 C ATOM 578 CG PRO A 40 14.089 5.796 4.768 1.00 0.00 C ATOM 579 CD PRO A 40 13.238 6.329 3.648 1.00 0.00 C ATOM 0 HA PRO A 40 16.226 6.710 2.402 1.00 0.00 H new ATOM 0 HB2 PRO A 40 16.193 5.403 4.852 1.00 0.00 H new ATOM 0 HB3 PRO A 40 15.785 7.103 4.739 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.947 4.722 4.889 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.822 6.262 5.717 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.351 5.716 3.490 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.893 7.342 3.853 1.00 0.00 H new ATOM 587 N SER A 41 17.256 4.533 2.032 1.00 0.00 N ATOM 588 CA SER A 41 17.820 3.266 1.583 1.00 0.00 C ATOM 589 C SER A 41 17.817 2.240 2.713 1.00 0.00 C ATOM 590 O SER A 41 18.231 2.533 3.834 1.00 0.00 O ATOM 591 CB SER A 41 19.247 3.472 1.070 1.00 0.00 C ATOM 592 OG SER A 41 20.102 3.919 2.107 1.00 0.00 O ATOM 0 H SER A 41 17.909 5.317 2.011 1.00 0.00 H new ATOM 0 HA SER A 41 17.200 2.888 0.770 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.627 2.537 0.658 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.244 4.199 0.258 1.00 0.00 H new ATOM 0 HG SER A 41 19.749 3.624 2.972 1.00 0.00 H new ATOM 598 N GLY A 42 17.346 1.034 2.408 1.00 0.00 N ATOM 599 CA GLY A 42 17.297 -0.017 3.407 1.00 0.00 C ATOM 600 C GLY A 42 17.120 -1.392 2.793 1.00 0.00 C ATOM 601 O GLY A 42 18.067 -2.170 2.676 1.00 0.00 O ATOM 0 H GLY A 42 16.998 0.767 1.487 1.00 0.00 H new ATOM 0 HA2 GLY A 42 18.216 0.000 3.994 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.475 0.179 4.096 1.00 0.00 H new ATOM 605 N PRO A 43 15.880 -1.709 2.390 1.00 0.00 N ATOM 606 CA PRO A 43 15.552 -3.000 1.779 1.00 0.00 C ATOM 607 C PRO A 43 16.150 -3.151 0.385 1.00 0.00 C ATOM 608 O PRO A 43 15.930 -2.312 -0.489 1.00 0.00 O ATOM 609 CB PRO A 43 14.024 -2.980 1.706 1.00 0.00 C ATOM 610 CG PRO A 43 13.665 -1.535 1.671 1.00 0.00 C ATOM 611 CD PRO A 43 14.704 -0.830 2.498 1.00 0.00 C ATOM 0 HA PRO A 43 15.954 -3.835 2.352 1.00 0.00 H new ATOM 0 HB2 PRO A 43 13.663 -3.499 0.818 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.580 -3.477 2.568 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.660 -1.159 0.648 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.667 -1.371 2.076 1.00 0.00 H new ATOM 0 HD2 PRO A 43 14.912 0.169 2.115 1.00 0.00 H new ATOM 0 HD3 PRO A 43 14.383 -0.714 3.533 1.00 0.00 H new ATOM 619 N SER A 44 16.907 -4.224 0.183 1.00 0.00 N ATOM 620 CA SER A 44 17.540 -4.483 -1.105 1.00 0.00 C ATOM 621 C SER A 44 16.544 -4.298 -2.246 1.00 0.00 C ATOM 622 O SER A 44 16.805 -3.565 -3.200 1.00 0.00 O ATOM 623 CB SER A 44 18.115 -5.900 -1.140 1.00 0.00 C ATOM 624 OG SER A 44 18.957 -6.082 -2.265 1.00 0.00 O ATOM 0 H SER A 44 17.097 -4.929 0.895 1.00 0.00 H new ATOM 0 HA SER A 44 18.351 -3.767 -1.233 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.678 -6.090 -0.226 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.302 -6.625 -1.170 1.00 0.00 H new ATOM 0 HG SER A 44 19.313 -6.995 -2.263 1.00 0.00 H new ATOM 630 N SER A 45 15.402 -4.970 -2.140 1.00 0.00 N ATOM 631 CA SER A 45 14.367 -4.884 -3.164 1.00 0.00 C ATOM 632 C SER A 45 13.822 -3.463 -3.268 1.00 0.00 C ATOM 633 O SER A 45 13.740 -2.743 -2.273 1.00 0.00 O ATOM 634 CB SER A 45 13.229 -5.858 -2.853 1.00 0.00 C ATOM 635 OG SER A 45 12.631 -5.560 -1.603 1.00 0.00 O ATOM 0 H SER A 45 15.170 -5.580 -1.356 1.00 0.00 H new ATOM 0 HA SER A 45 14.814 -5.154 -4.121 1.00 0.00 H new ATOM 0 HB2 SER A 45 12.477 -5.808 -3.641 1.00 0.00 H new ATOM 0 HB3 SER A 45 13.612 -6.878 -2.843 1.00 0.00 H new ATOM 0 HG SER A 45 11.906 -6.195 -1.428 1.00 0.00 H new ATOM 641 N GLY A 46 13.449 -3.065 -4.481 1.00 0.00 N ATOM 642 CA GLY A 46 12.916 -1.732 -4.693 1.00 0.00 C ATOM 643 C GLY A 46 11.788 -1.713 -5.706 1.00 0.00 C ATOM 644 O GLY A 46 11.182 -2.756 -5.947 1.00 0.00 O ATOM 0 H GLY A 46 13.507 -3.642 -5.320 1.00 0.00 H new ATOM 0 HA2 GLY A 46 12.555 -1.333 -3.745 1.00 0.00 H new ATOM 0 HA3 GLY A 46 13.716 -1.074 -5.032 1.00 0.00 H new TER 648 GLY A 46 HETATM 649 ZN ZN A 181 2.592 -0.863 -4.436 1.00 0.00 ZN