USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=17 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 Single : A 1 GLY N :NH3+ -118:sc= 0.0871 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 24:sc= 0.563 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 16:sc= 0.45 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 -37:sc= 1.1 USER MOD Single : A 20 LYS NZ :NH3+ -169:sc= -0.111 (180deg=-0.393) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.506 F(o=-2.6,f=-0.51) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 31 HIS : no HE2:sc= -1.47 X(o=-1.5,f=-0.99) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -4.15! C(o=-4.2!,f=-5.5!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0.0125 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 25.979 20.688 5.608 1.00 0.00 N ATOM 2 CA GLY A 1 25.381 19.414 5.959 1.00 0.00 C ATOM 3 C GLY A 1 25.675 18.334 4.938 1.00 0.00 C ATOM 4 O GLY A 1 26.210 18.614 3.865 1.00 0.00 O ATOM 0 H1 GLY A 1 26.663 20.964 6.341 1.00 0.00 H new ATOM 0 H2 GLY A 1 26.467 20.602 4.694 1.00 0.00 H new ATOM 0 H3 GLY A 1 25.236 21.412 5.537 1.00 0.00 H new ATOM 0 HA2 GLY A 1 25.752 19.098 6.934 1.00 0.00 H new ATOM 0 HA3 GLY A 1 24.302 19.536 6.053 1.00 0.00 H new ATOM 8 N SER A 2 25.327 17.095 5.272 1.00 0.00 N ATOM 9 CA SER A 2 25.563 15.968 4.377 1.00 0.00 C ATOM 10 C SER A 2 24.261 15.508 3.728 1.00 0.00 C ATOM 11 O SER A 2 23.181 15.992 4.067 1.00 0.00 O ATOM 12 CB SER A 2 26.201 14.807 5.142 1.00 0.00 C ATOM 13 OG SER A 2 27.613 14.925 5.162 1.00 0.00 O ATOM 0 H SER A 2 24.881 16.846 6.155 1.00 0.00 H new ATOM 0 HA SER A 2 26.245 16.296 3.592 1.00 0.00 H new ATOM 0 HB2 SER A 2 25.820 14.787 6.163 1.00 0.00 H new ATOM 0 HB3 SER A 2 25.918 13.862 4.678 1.00 0.00 H new ATOM 0 HG SER A 2 27.997 14.172 5.658 1.00 0.00 H new ATOM 19 N SER A 3 24.372 14.571 2.792 1.00 0.00 N ATOM 20 CA SER A 3 23.205 14.048 2.091 1.00 0.00 C ATOM 21 C SER A 3 23.473 12.641 1.564 1.00 0.00 C ATOM 22 O SER A 3 24.255 12.454 0.633 1.00 0.00 O ATOM 23 CB SER A 3 22.821 14.973 0.935 1.00 0.00 C ATOM 24 OG SER A 3 22.055 16.073 1.396 1.00 0.00 O ATOM 0 H SER A 3 25.258 14.158 2.501 1.00 0.00 H new ATOM 0 HA SER A 3 22.378 14.001 2.799 1.00 0.00 H new ATOM 0 HB2 SER A 3 23.722 15.335 0.440 1.00 0.00 H new ATOM 0 HB3 SER A 3 22.251 14.415 0.192 1.00 0.00 H new ATOM 0 HG SER A 3 22.247 16.231 2.344 1.00 0.00 H new ATOM 30 N GLY A 4 22.817 11.655 2.168 1.00 0.00 N ATOM 31 CA GLY A 4 22.998 10.278 1.748 1.00 0.00 C ATOM 32 C GLY A 4 21.809 9.749 0.970 1.00 0.00 C ATOM 33 O GLY A 4 20.693 10.249 1.113 1.00 0.00 O ATOM 0 H GLY A 4 22.164 11.785 2.940 1.00 0.00 H new ATOM 0 HA2 GLY A 4 23.894 10.204 1.132 1.00 0.00 H new ATOM 0 HA3 GLY A 4 23.162 9.652 2.625 1.00 0.00 H new ATOM 37 N SER A 5 22.048 8.736 0.143 1.00 0.00 N ATOM 38 CA SER A 5 20.989 8.142 -0.664 1.00 0.00 C ATOM 39 C SER A 5 21.165 6.630 -0.766 1.00 0.00 C ATOM 40 O SER A 5 22.167 6.079 -0.310 1.00 0.00 O ATOM 41 CB SER A 5 20.978 8.761 -2.064 1.00 0.00 C ATOM 42 OG SER A 5 20.581 10.120 -2.017 1.00 0.00 O ATOM 0 H SER A 5 22.966 8.310 0.014 1.00 0.00 H new ATOM 0 HA SER A 5 20.036 8.347 -0.176 1.00 0.00 H new ATOM 0 HB2 SER A 5 21.971 8.684 -2.507 1.00 0.00 H new ATOM 0 HB3 SER A 5 20.298 8.202 -2.707 1.00 0.00 H new ATOM 0 HG SER A 5 20.584 10.493 -2.923 1.00 0.00 H new ATOM 48 N SER A 6 20.184 5.965 -1.367 1.00 0.00 N ATOM 49 CA SER A 6 20.227 4.516 -1.525 1.00 0.00 C ATOM 50 C SER A 6 19.407 4.077 -2.734 1.00 0.00 C ATOM 51 O SER A 6 18.545 4.812 -3.214 1.00 0.00 O ATOM 52 CB SER A 6 19.705 3.828 -0.262 1.00 0.00 C ATOM 53 OG SER A 6 20.711 3.758 0.734 1.00 0.00 O ATOM 0 H SER A 6 19.349 6.407 -1.753 1.00 0.00 H new ATOM 0 HA SER A 6 21.264 4.223 -1.686 1.00 0.00 H new ATOM 0 HB2 SER A 6 18.844 4.374 0.124 1.00 0.00 H new ATOM 0 HB3 SER A 6 19.361 2.823 -0.507 1.00 0.00 H new ATOM 0 HG SER A 6 21.435 4.380 0.512 1.00 0.00 H new ATOM 59 N GLY A 7 19.682 2.871 -3.222 1.00 0.00 N ATOM 60 CA GLY A 7 18.962 2.353 -4.370 1.00 0.00 C ATOM 61 C GLY A 7 19.004 0.840 -4.447 1.00 0.00 C ATOM 62 O GLY A 7 19.208 0.270 -5.520 1.00 0.00 O ATOM 0 H GLY A 7 20.391 2.244 -2.842 1.00 0.00 H new ATOM 0 HA2 GLY A 7 17.924 2.682 -4.323 1.00 0.00 H new ATOM 0 HA3 GLY A 7 19.388 2.772 -5.282 1.00 0.00 H new ATOM 66 N THR A 8 18.812 0.185 -3.306 1.00 0.00 N ATOM 67 CA THR A 8 18.832 -1.271 -3.248 1.00 0.00 C ATOM 68 C THR A 8 17.460 -1.826 -2.883 1.00 0.00 C ATOM 69 O THR A 8 17.141 -1.992 -1.705 1.00 0.00 O ATOM 70 CB THR A 8 19.867 -1.778 -2.226 1.00 0.00 C ATOM 71 OG1 THR A 8 21.168 -1.282 -2.560 1.00 0.00 O ATOM 72 CG2 THR A 8 19.892 -3.299 -2.191 1.00 0.00 C ATOM 0 H THR A 8 18.641 0.640 -2.409 1.00 0.00 H new ATOM 0 HA THR A 8 19.110 -1.623 -4.241 1.00 0.00 H new ATOM 0 HB THR A 8 19.581 -1.412 -1.240 1.00 0.00 H new ATOM 0 HG1 THR A 8 21.820 -1.607 -1.905 1.00 0.00 H new ATOM 0 HG21 THR A 8 20.630 -3.634 -1.462 1.00 0.00 H new ATOM 0 HG22 THR A 8 18.908 -3.673 -1.909 1.00 0.00 H new ATOM 0 HG23 THR A 8 20.156 -3.681 -3.177 1.00 0.00 H new ATOM 80 N ARG A 9 16.652 -2.111 -3.899 1.00 0.00 N ATOM 81 CA ARG A 9 15.314 -2.647 -3.684 1.00 0.00 C ATOM 82 C ARG A 9 15.306 -4.166 -3.829 1.00 0.00 C ATOM 83 O ARG A 9 15.938 -4.715 -4.731 1.00 0.00 O ATOM 84 CB ARG A 9 14.327 -2.024 -4.673 1.00 0.00 C ATOM 85 CG ARG A 9 14.273 -0.507 -4.605 1.00 0.00 C ATOM 86 CD ARG A 9 13.604 0.082 -5.838 1.00 0.00 C ATOM 87 NE ARG A 9 13.017 1.392 -5.568 1.00 0.00 N ATOM 88 CZ ARG A 9 12.621 2.230 -6.520 1.00 0.00 C ATOM 89 NH1 ARG A 9 12.749 1.896 -7.797 1.00 0.00 N ATOM 90 NH2 ARG A 9 12.096 3.404 -6.196 1.00 0.00 N ATOM 0 H ARG A 9 16.901 -1.979 -4.879 1.00 0.00 H new ATOM 0 HA ARG A 9 15.008 -2.395 -2.669 1.00 0.00 H new ATOM 0 HB2 ARG A 9 14.601 -2.324 -5.684 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.331 -2.424 -4.480 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.728 -0.201 -3.712 1.00 0.00 H new ATOM 0 HG3 ARG A 9 15.284 -0.109 -4.513 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.336 0.171 -6.640 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.828 -0.598 -6.189 1.00 0.00 H new ATOM 0 HE ARG A 9 12.905 1.679 -4.596 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.152 0.994 -8.050 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.444 2.541 -8.526 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.996 3.665 -5.215 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.792 4.046 -6.928 1.00 0.00 H new ATOM 104 N GLU A 10 14.587 -4.838 -2.935 1.00 0.00 N ATOM 105 CA GLU A 10 14.500 -6.293 -2.965 1.00 0.00 C ATOM 106 C GLU A 10 13.047 -6.752 -2.875 1.00 0.00 C ATOM 107 O GLU A 10 12.633 -7.680 -3.570 1.00 0.00 O ATOM 108 CB GLU A 10 15.309 -6.898 -1.816 1.00 0.00 C ATOM 109 CG GLU A 10 15.268 -8.416 -1.776 1.00 0.00 C ATOM 110 CD GLU A 10 16.281 -9.002 -0.811 1.00 0.00 C ATOM 111 OE1 GLU A 10 16.045 -8.927 0.413 1.00 0.00 O ATOM 112 OE2 GLU A 10 17.308 -9.536 -1.280 1.00 0.00 O ATOM 0 H GLU A 10 14.057 -4.399 -2.182 1.00 0.00 H new ATOM 0 HA GLU A 10 14.915 -6.637 -3.912 1.00 0.00 H new ATOM 0 HB2 GLU A 10 16.346 -6.573 -1.902 1.00 0.00 H new ATOM 0 HB3 GLU A 10 14.930 -6.508 -0.871 1.00 0.00 H new ATOM 0 HG2 GLU A 10 14.268 -8.741 -1.489 1.00 0.00 H new ATOM 0 HG3 GLU A 10 15.456 -8.807 -2.776 1.00 0.00 H new ATOM 119 N LYS A 11 12.277 -6.096 -2.014 1.00 0.00 N ATOM 120 CA LYS A 11 10.871 -6.434 -1.832 1.00 0.00 C ATOM 121 C LYS A 11 10.138 -6.453 -3.170 1.00 0.00 C ATOM 122 O LYS A 11 10.302 -5.566 -4.007 1.00 0.00 O ATOM 123 CB LYS A 11 10.202 -5.433 -0.886 1.00 0.00 C ATOM 124 CG LYS A 11 10.262 -5.843 0.575 1.00 0.00 C ATOM 125 CD LYS A 11 11.531 -5.341 1.243 1.00 0.00 C ATOM 126 CE LYS A 11 11.577 -5.728 2.714 1.00 0.00 C ATOM 127 NZ LYS A 11 12.974 -5.809 3.222 1.00 0.00 N ATOM 0 H LYS A 11 12.604 -5.326 -1.430 1.00 0.00 H new ATOM 0 HA LYS A 11 10.817 -7.431 -1.394 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.681 -4.461 -1.002 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.159 -5.311 -1.178 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.392 -5.448 1.101 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.215 -6.929 0.651 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.401 -5.752 0.730 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.589 -4.257 1.149 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.019 -4.997 3.300 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.084 -6.690 2.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.963 -6.075 4.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.499 -6.525 2.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.437 -4.884 3.114 1.00 0.00 H new ATOM 141 N PRO A 12 9.310 -7.487 -3.377 1.00 0.00 N ATOM 142 CA PRO A 12 8.534 -7.645 -4.611 1.00 0.00 C ATOM 143 C PRO A 12 7.426 -6.605 -4.736 1.00 0.00 C ATOM 144 O PRO A 12 7.149 -6.108 -5.828 1.00 0.00 O ATOM 145 CB PRO A 12 7.938 -9.049 -4.478 1.00 0.00 C ATOM 146 CG PRO A 12 7.882 -9.299 -3.010 1.00 0.00 C ATOM 147 CD PRO A 12 9.065 -8.582 -2.422 1.00 0.00 C ATOM 0 HA PRO A 12 9.150 -7.511 -5.500 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.946 -9.102 -4.927 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.557 -9.791 -4.983 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.950 -8.926 -2.586 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.926 -10.366 -2.794 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.849 -8.203 -1.423 1.00 0.00 H new ATOM 0 HD3 PRO A 12 9.930 -9.239 -2.334 1.00 0.00 H new ATOM 155 N TYR A 13 6.796 -6.281 -3.612 1.00 0.00 N ATOM 156 CA TYR A 13 5.716 -5.301 -3.597 1.00 0.00 C ATOM 157 C TYR A 13 6.267 -3.885 -3.460 1.00 0.00 C ATOM 158 O TYR A 13 7.122 -3.620 -2.616 1.00 0.00 O ATOM 159 CB TYR A 13 4.747 -5.597 -2.451 1.00 0.00 C ATOM 160 CG TYR A 13 4.108 -6.964 -2.536 1.00 0.00 C ATOM 161 CD1 TYR A 13 2.949 -7.166 -3.276 1.00 0.00 C ATOM 162 CD2 TYR A 13 4.663 -8.054 -1.876 1.00 0.00 C ATOM 163 CE1 TYR A 13 2.361 -8.414 -3.355 1.00 0.00 C ATOM 164 CE2 TYR A 13 4.082 -9.306 -1.952 1.00 0.00 C ATOM 165 CZ TYR A 13 2.931 -9.480 -2.692 1.00 0.00 C ATOM 166 OH TYR A 13 2.349 -10.725 -2.770 1.00 0.00 O ATOM 0 H TYR A 13 7.014 -6.682 -2.700 1.00 0.00 H new ATOM 0 HA TYR A 13 5.181 -5.373 -4.544 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.281 -5.513 -1.504 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.964 -4.839 -2.444 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.500 -6.334 -3.798 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.563 -7.921 -1.294 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.460 -8.554 -3.933 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.527 -10.143 -1.435 1.00 0.00 H new ATOM 0 HH TYR A 13 2.875 -11.366 -2.247 1.00 0.00 H new ATOM 176 N GLU A 14 5.769 -2.980 -4.297 1.00 0.00 N ATOM 177 CA GLU A 14 6.212 -1.591 -4.269 1.00 0.00 C ATOM 178 C GLU A 14 5.021 -0.639 -4.344 1.00 0.00 C ATOM 179 O GLU A 14 4.024 -0.925 -5.008 1.00 0.00 O ATOM 180 CB GLU A 14 7.172 -1.316 -5.428 1.00 0.00 C ATOM 181 CG GLU A 14 8.637 -1.481 -5.057 1.00 0.00 C ATOM 182 CD GLU A 14 9.484 -1.955 -6.222 1.00 0.00 C ATOM 183 OE1 GLU A 14 9.268 -1.464 -7.350 1.00 0.00 O ATOM 184 OE2 GLU A 14 10.361 -2.817 -6.006 1.00 0.00 O ATOM 0 H GLU A 14 5.060 -3.183 -5.001 1.00 0.00 H new ATOM 0 HA GLU A 14 6.733 -1.421 -3.327 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.936 -1.990 -6.252 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.010 -0.301 -5.790 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.025 -0.529 -4.694 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.722 -2.194 -4.237 1.00 0.00 H new ATOM 191 N CYS A 15 5.133 0.494 -3.659 1.00 0.00 N ATOM 192 CA CYS A 15 4.067 1.488 -3.646 1.00 0.00 C ATOM 193 C CYS A 15 4.005 2.237 -4.974 1.00 0.00 C ATOM 194 O CYS A 15 5.013 2.754 -5.455 1.00 0.00 O ATOM 195 CB CYS A 15 4.279 2.479 -2.499 1.00 0.00 C ATOM 196 SG CYS A 15 2.851 3.563 -2.179 1.00 0.00 S ATOM 0 H CYS A 15 5.952 0.747 -3.105 1.00 0.00 H new ATOM 0 HA CYS A 15 3.121 0.967 -3.498 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.510 1.923 -1.591 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.148 3.098 -2.724 1.00 0.00 H new ATOM 201 N SER A 16 2.814 2.289 -5.562 1.00 0.00 N ATOM 202 CA SER A 16 2.620 2.971 -6.837 1.00 0.00 C ATOM 203 C SER A 16 2.406 4.467 -6.626 1.00 0.00 C ATOM 204 O SER A 16 2.022 5.185 -7.548 1.00 0.00 O ATOM 205 CB SER A 16 1.425 2.374 -7.582 1.00 0.00 C ATOM 206 OG SER A 16 1.235 3.010 -8.834 1.00 0.00 O ATOM 0 H SER A 16 1.969 1.867 -5.176 1.00 0.00 H new ATOM 0 HA SER A 16 3.520 2.831 -7.436 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.583 1.306 -7.733 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.525 2.480 -6.976 1.00 0.00 H new ATOM 0 HG SER A 16 1.438 3.965 -8.750 1.00 0.00 H new ATOM 212 N GLU A 17 2.657 4.928 -5.404 1.00 0.00 N ATOM 213 CA GLU A 17 2.491 6.338 -5.071 1.00 0.00 C ATOM 214 C GLU A 17 3.844 7.006 -4.844 1.00 0.00 C ATOM 215 O GLU A 17 4.097 8.106 -5.337 1.00 0.00 O ATOM 216 CB GLU A 17 1.618 6.491 -3.824 1.00 0.00 C ATOM 217 CG GLU A 17 0.341 5.668 -3.870 1.00 0.00 C ATOM 218 CD GLU A 17 -0.807 6.409 -4.528 1.00 0.00 C ATOM 219 OE1 GLU A 17 -0.539 7.365 -5.285 1.00 0.00 O ATOM 220 OE2 GLU A 17 -1.973 6.033 -4.286 1.00 0.00 O ATOM 0 H GLU A 17 2.976 4.346 -4.629 1.00 0.00 H new ATOM 0 HA GLU A 17 2.000 6.828 -5.911 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.197 6.199 -2.948 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.358 7.542 -3.699 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.529 4.742 -4.413 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.055 5.390 -2.855 1.00 0.00 H new ATOM 227 N CYS A 18 4.710 6.334 -4.092 1.00 0.00 N ATOM 228 CA CYS A 18 6.036 6.862 -3.797 1.00 0.00 C ATOM 229 C CYS A 18 7.122 5.934 -4.335 1.00 0.00 C ATOM 230 O CYS A 18 8.166 6.389 -4.801 1.00 0.00 O ATOM 231 CB CYS A 18 6.210 7.047 -2.288 1.00 0.00 C ATOM 232 SG CYS A 18 6.039 5.510 -1.325 1.00 0.00 S ATOM 0 H CYS A 18 4.517 5.423 -3.676 1.00 0.00 H new ATOM 0 HA CYS A 18 6.132 7.830 -4.289 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.194 7.475 -2.096 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.474 7.769 -1.934 1.00 0.00 H new ATOM 237 N GLY A 19 6.867 4.631 -4.267 1.00 0.00 N ATOM 238 CA GLY A 19 7.832 3.660 -4.750 1.00 0.00 C ATOM 239 C GLY A 19 8.395 2.799 -3.638 1.00 0.00 C ATOM 240 O GLY A 19 9.380 2.087 -3.831 1.00 0.00 O ATOM 0 H GLY A 19 6.010 4.230 -3.886 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.358 3.021 -5.495 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.648 4.181 -5.250 1.00 0.00 H new ATOM 244 N LYS A 20 7.769 2.864 -2.467 1.00 0.00 N ATOM 245 CA LYS A 20 8.213 2.084 -1.318 1.00 0.00 C ATOM 246 C LYS A 20 8.298 0.602 -1.665 1.00 0.00 C ATOM 247 O LYS A 20 8.102 0.212 -2.816 1.00 0.00 O ATOM 248 CB LYS A 20 7.260 2.289 -0.138 1.00 0.00 C ATOM 249 CG LYS A 20 7.961 2.341 1.209 1.00 0.00 C ATOM 250 CD LYS A 20 7.090 1.766 2.313 1.00 0.00 C ATOM 251 CE LYS A 20 7.714 1.980 3.683 1.00 0.00 C ATOM 252 NZ LYS A 20 9.202 2.007 3.617 1.00 0.00 N ATOM 0 H LYS A 20 6.953 3.449 -2.289 1.00 0.00 H new ATOM 0 HA LYS A 20 9.208 2.430 -1.039 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.706 3.216 -0.286 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.530 1.480 -0.127 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.897 1.784 1.155 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.218 3.373 1.447 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.106 2.234 2.283 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.941 0.700 2.142 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.352 2.918 4.104 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.395 1.184 4.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.593 1.967 4.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.540 1.189 3.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.513 2.884 3.153 1.00 0.00 H new ATOM 266 N ALA A 21 8.589 -0.221 -0.663 1.00 0.00 N ATOM 267 CA ALA A 21 8.695 -1.661 -0.863 1.00 0.00 C ATOM 268 C ALA A 21 8.049 -2.424 0.288 1.00 0.00 C ATOM 269 O ALA A 21 7.981 -1.930 1.414 1.00 0.00 O ATOM 270 CB ALA A 21 10.154 -2.066 -1.015 1.00 0.00 C ATOM 0 H ALA A 21 8.756 0.085 0.296 1.00 0.00 H new ATOM 0 HA ALA A 21 8.161 -1.917 -1.778 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.219 -3.144 -1.164 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.586 -1.554 -1.875 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.704 -1.790 -0.115 1.00 0.00 H new ATOM 276 N PHE A 22 7.575 -3.632 -0.001 1.00 0.00 N ATOM 277 CA PHE A 22 6.932 -4.463 1.010 1.00 0.00 C ATOM 278 C PHE A 22 7.149 -5.944 0.715 1.00 0.00 C ATOM 279 O PHE A 22 7.355 -6.335 -0.434 1.00 0.00 O ATOM 280 CB PHE A 22 5.434 -4.159 1.074 1.00 0.00 C ATOM 281 CG PHE A 22 5.125 -2.697 1.229 1.00 0.00 C ATOM 282 CD1 PHE A 22 5.260 -1.829 0.158 1.00 0.00 C ATOM 283 CD2 PHE A 22 4.701 -2.190 2.447 1.00 0.00 C ATOM 284 CE1 PHE A 22 4.977 -0.483 0.297 1.00 0.00 C ATOM 285 CE2 PHE A 22 4.416 -0.846 2.593 1.00 0.00 C ATOM 286 CZ PHE A 22 4.555 0.009 1.517 1.00 0.00 C ATOM 0 H PHE A 22 7.624 -4.057 -0.927 1.00 0.00 H new ATOM 0 HA PHE A 22 7.384 -4.232 1.975 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.957 -4.529 0.166 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.996 -4.705 1.909 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.590 -2.209 -0.798 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.592 -2.853 3.292 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.086 0.183 -0.547 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.085 -0.464 3.547 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.334 1.060 1.629 1.00 0.00 H new ATOM 296 N ILE A 23 7.103 -6.763 1.761 1.00 0.00 N ATOM 297 CA ILE A 23 7.294 -8.200 1.614 1.00 0.00 C ATOM 298 C ILE A 23 6.028 -8.873 1.095 1.00 0.00 C ATOM 299 O ILE A 23 6.088 -9.755 0.238 1.00 0.00 O ATOM 300 CB ILE A 23 7.698 -8.853 2.949 1.00 0.00 C ATOM 301 CG1 ILE A 23 9.036 -8.290 3.433 1.00 0.00 C ATOM 302 CG2 ILE A 23 7.779 -10.365 2.796 1.00 0.00 C ATOM 303 CD1 ILE A 23 9.279 -8.497 4.911 1.00 0.00 C ATOM 0 H ILE A 23 6.935 -6.455 2.719 1.00 0.00 H new ATOM 0 HA ILE A 23 8.099 -8.339 0.892 1.00 0.00 H new ATOM 0 HB ILE A 23 6.937 -8.622 3.694 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.843 -8.760 2.871 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.073 -7.223 3.213 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.066 -10.812 3.748 1.00 0.00 H new ATOM 0 HG22 ILE A 23 6.807 -10.752 2.491 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.523 -10.615 2.039 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.246 -8.073 5.184 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.492 -8.003 5.482 1.00 0.00 H new ATOM 0 HD13 ILE A 23 9.275 -9.564 5.135 1.00 0.00 H new ATOM 315 N ARG A 24 4.882 -8.449 1.619 1.00 0.00 N ATOM 316 CA ARG A 24 3.600 -9.010 1.208 1.00 0.00 C ATOM 317 C ARG A 24 2.625 -7.906 0.812 1.00 0.00 C ATOM 318 O ARG A 24 2.655 -6.809 1.369 1.00 0.00 O ATOM 319 CB ARG A 24 3.003 -9.853 2.336 1.00 0.00 C ATOM 320 CG ARG A 24 3.908 -10.984 2.797 1.00 0.00 C ATOM 321 CD ARG A 24 3.917 -12.132 1.800 1.00 0.00 C ATOM 322 NE ARG A 24 5.029 -13.049 2.031 1.00 0.00 N ATOM 323 CZ ARG A 24 5.437 -13.949 1.143 1.00 0.00 C ATOM 324 NH1 ARG A 24 4.826 -14.051 -0.029 1.00 0.00 N ATOM 325 NH2 ARG A 24 6.457 -14.748 1.427 1.00 0.00 N ATOM 0 H ARG A 24 4.815 -7.719 2.329 1.00 0.00 H new ATOM 0 HA ARG A 24 3.772 -9.647 0.340 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.784 -9.205 3.185 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.054 -10.272 2.002 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.923 -10.608 2.930 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.572 -11.347 3.768 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.976 -12.679 1.868 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.981 -11.733 0.788 1.00 0.00 H new ATOM 0 HE ARG A 24 5.520 -12.996 2.924 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.041 -13.438 -0.250 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.141 -14.743 -0.710 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.929 -14.672 2.328 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.769 -15.439 0.744 1.00 0.00 H new ATOM 339 N ASN A 25 1.763 -8.203 -0.155 1.00 0.00 N ATOM 340 CA ASN A 25 0.779 -7.235 -0.626 1.00 0.00 C ATOM 341 C ASN A 25 0.033 -6.603 0.545 1.00 0.00 C ATOM 342 O ASN A 25 0.003 -5.381 0.688 1.00 0.00 O ATOM 343 CB ASN A 25 -0.215 -7.907 -1.575 1.00 0.00 C ATOM 344 CG ASN A 25 -0.751 -6.951 -2.623 1.00 0.00 C ATOM 345 OD1 ASN A 25 -0.862 -5.678 -2.261 1.00 0.00 O flip ATOM 346 ND2 ASN A 25 -1.061 -7.353 -3.745 1.00 0.00 N flip ATOM 0 H ASN A 25 1.726 -9.106 -0.628 1.00 0.00 H new ATOM 0 HA ASN A 25 1.309 -6.448 -1.163 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.271 -8.748 -2.069 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -1.046 -8.313 -0.998 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.959 -8.340 -3.979 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.420 -6.698 -4.440 1.00 0.00 H new ATOM 353 N SER A 26 -0.567 -7.444 1.381 1.00 0.00 N ATOM 354 CA SER A 26 -1.315 -6.969 2.539 1.00 0.00 C ATOM 355 C SER A 26 -0.604 -5.791 3.199 1.00 0.00 C ATOM 356 O SER A 26 -1.244 -4.850 3.666 1.00 0.00 O ATOM 357 CB SER A 26 -1.502 -8.099 3.552 1.00 0.00 C ATOM 358 OG SER A 26 -2.202 -7.647 4.698 1.00 0.00 O ATOM 0 H SER A 26 -0.550 -8.459 1.278 1.00 0.00 H new ATOM 0 HA SER A 26 -2.294 -6.634 2.195 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.049 -8.920 3.089 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.529 -8.491 3.848 1.00 0.00 H new ATOM 0 HG SER A 26 -2.310 -8.389 5.329 1.00 0.00 H new ATOM 364 N GLN A 27 0.723 -5.853 3.232 1.00 0.00 N ATOM 365 CA GLN A 27 1.521 -4.792 3.836 1.00 0.00 C ATOM 366 C GLN A 27 1.433 -3.510 3.014 1.00 0.00 C ATOM 367 O GLN A 27 1.093 -2.448 3.537 1.00 0.00 O ATOM 368 CB GLN A 27 2.981 -5.232 3.961 1.00 0.00 C ATOM 369 CG GLN A 27 3.151 -6.602 4.600 1.00 0.00 C ATOM 370 CD GLN A 27 4.449 -6.728 5.372 1.00 0.00 C ATOM 371 OE1 GLN A 27 5.508 -6.311 4.902 1.00 0.00 O ATOM 372 NE2 GLN A 27 4.374 -7.306 6.566 1.00 0.00 N ATOM 0 H GLN A 27 1.268 -6.625 2.848 1.00 0.00 H new ATOM 0 HA GLN A 27 1.122 -4.593 4.831 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.434 -5.244 2.970 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.525 -4.495 4.552 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.313 -6.792 5.271 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.118 -7.367 3.824 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.475 -7.637 6.917 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.215 -7.419 7.132 1.00 0.00 H new ATOM 381 N LEU A 28 1.742 -3.616 1.727 1.00 0.00 N ATOM 382 CA LEU A 28 1.698 -2.465 0.832 1.00 0.00 C ATOM 383 C LEU A 28 0.330 -1.791 0.878 1.00 0.00 C ATOM 384 O LEU A 28 0.225 -0.597 1.159 1.00 0.00 O ATOM 385 CB LEU A 28 2.020 -2.894 -0.600 1.00 0.00 C ATOM 386 CG LEU A 28 1.617 -1.913 -1.702 1.00 0.00 C ATOM 387 CD1 LEU A 28 2.217 -0.540 -1.439 1.00 0.00 C ATOM 388 CD2 LEU A 28 2.050 -2.434 -3.064 1.00 0.00 C ATOM 0 H LEU A 28 2.026 -4.487 1.279 1.00 0.00 H new ATOM 0 HA LEU A 28 2.447 -1.748 1.166 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.093 -3.070 -0.673 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.527 -3.847 -0.792 1.00 0.00 H new ATOM 0 HG LEU A 28 0.531 -1.819 -1.700 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.920 0.145 -2.233 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.858 -0.163 -0.481 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.304 -0.617 -1.414 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.755 -1.723 -3.836 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.133 -2.557 -3.079 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.573 -3.395 -3.254 1.00 0.00 H new ATOM 400 N ILE A 29 -0.714 -2.565 0.602 1.00 0.00 N ATOM 401 CA ILE A 29 -2.075 -2.044 0.615 1.00 0.00 C ATOM 402 C ILE A 29 -2.295 -1.110 1.801 1.00 0.00 C ATOM 403 O ILE A 29 -2.725 0.031 1.634 1.00 0.00 O ATOM 404 CB ILE A 29 -3.113 -3.181 0.673 1.00 0.00 C ATOM 405 CG1 ILE A 29 -3.000 -4.067 -0.569 1.00 0.00 C ATOM 406 CG2 ILE A 29 -4.517 -2.610 0.797 1.00 0.00 C ATOM 407 CD1 ILE A 29 -3.656 -5.420 -0.408 1.00 0.00 C ATOM 0 H ILE A 29 -0.643 -3.555 0.367 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.208 -1.488 -0.313 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.912 -3.793 1.552 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.453 -3.551 -1.416 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.946 -4.209 -0.809 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.239 -3.425 0.837 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.589 -2.016 1.708 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.730 -1.978 -0.065 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.537 -5.994 -1.327 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.187 -5.956 0.418 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.717 -5.287 -0.198 1.00 0.00 H new ATOM 419 N VAL A 30 -1.995 -1.603 2.999 1.00 0.00 N ATOM 420 CA VAL A 30 -2.157 -0.811 4.212 1.00 0.00 C ATOM 421 C VAL A 30 -1.451 0.535 4.089 1.00 0.00 C ATOM 422 O VAL A 30 -1.929 1.548 4.601 1.00 0.00 O ATOM 423 CB VAL A 30 -1.607 -1.555 5.444 1.00 0.00 C ATOM 424 CG1 VAL A 30 -1.802 -0.722 6.702 1.00 0.00 C ATOM 425 CG2 VAL A 30 -2.275 -2.914 5.587 1.00 0.00 C ATOM 0 H VAL A 30 -1.639 -2.546 3.155 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.227 -0.646 4.342 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.538 -1.713 5.304 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.408 -1.264 7.562 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.274 0.226 6.596 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.865 -0.530 6.850 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.875 -3.426 6.462 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.350 -2.780 5.705 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.079 -3.511 4.696 1.00 0.00 H new ATOM 435 N HIS A 31 -0.311 0.539 3.405 1.00 0.00 N ATOM 436 CA HIS A 31 0.460 1.762 3.213 1.00 0.00 C ATOM 437 C HIS A 31 -0.169 2.637 2.133 1.00 0.00 C ATOM 438 O HIS A 31 0.095 3.837 2.063 1.00 0.00 O ATOM 439 CB HIS A 31 1.903 1.425 2.836 1.00 0.00 C ATOM 440 CG HIS A 31 2.729 2.628 2.497 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.298 3.444 3.451 1.00 0.00 N ATOM 442 CD2 HIS A 31 3.083 3.149 1.299 1.00 0.00 C ATOM 443 CE1 HIS A 31 3.965 4.416 2.855 1.00 0.00 C ATOM 444 NE2 HIS A 31 3.850 4.260 1.549 1.00 0.00 N ATOM 0 H HIS A 31 0.099 -0.290 2.975 1.00 0.00 H new ATOM 0 HA HIS A 31 0.457 2.316 4.152 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.372 0.894 3.664 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.898 0.746 1.984 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.217 3.317 4.460 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.813 2.763 0.327 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.511 5.204 3.352 1.00 0.00 H new ATOM 452 N GLN A 32 -1.002 2.028 1.295 1.00 0.00 N ATOM 453 CA GLN A 32 -1.667 2.753 0.219 1.00 0.00 C ATOM 454 C GLN A 32 -2.932 3.438 0.724 1.00 0.00 C ATOM 455 O GLN A 32 -3.397 4.415 0.137 1.00 0.00 O ATOM 456 CB GLN A 32 -2.011 1.801 -0.928 1.00 0.00 C ATOM 457 CG GLN A 32 -0.792 1.271 -1.666 1.00 0.00 C ATOM 458 CD GLN A 32 -1.152 0.573 -2.963 1.00 0.00 C ATOM 459 OE1 GLN A 32 -1.855 -0.438 -2.963 1.00 0.00 O ATOM 460 NE2 GLN A 32 -0.671 1.111 -4.078 1.00 0.00 N ATOM 0 H GLN A 32 -1.232 1.035 1.341 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.983 3.519 -0.146 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.580 0.960 -0.532 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.658 2.318 -1.637 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.113 2.097 -1.879 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.255 0.576 -1.021 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.092 1.950 -4.031 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.880 0.686 -4.981 1.00 0.00 H new ATOM 469 N ARG A 33 -3.484 2.918 1.816 1.00 0.00 N ATOM 470 CA ARG A 33 -4.697 3.479 2.399 1.00 0.00 C ATOM 471 C ARG A 33 -4.571 4.990 2.566 1.00 0.00 C ATOM 472 O ARG A 33 -5.511 5.737 2.291 1.00 0.00 O ATOM 473 CB ARG A 33 -4.986 2.828 3.753 1.00 0.00 C ATOM 474 CG ARG A 33 -5.386 1.365 3.652 1.00 0.00 C ATOM 475 CD ARG A 33 -6.091 0.892 4.913 1.00 0.00 C ATOM 476 NE ARG A 33 -5.164 0.731 6.030 1.00 0.00 N ATOM 477 CZ ARG A 33 -5.546 0.689 7.302 1.00 0.00 C ATOM 478 NH1 ARG A 33 -6.830 0.796 7.616 1.00 0.00 N ATOM 479 NH2 ARG A 33 -4.643 0.540 8.263 1.00 0.00 N ATOM 0 H ARG A 33 -3.111 2.110 2.314 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.525 3.273 1.721 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.100 2.911 4.383 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.784 3.381 4.250 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.042 1.224 2.793 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.499 0.755 3.479 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.866 1.608 5.185 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.589 -0.057 4.716 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.169 0.646 5.822 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.527 0.911 6.880 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.120 0.763 8.593 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.654 0.458 8.026 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.938 0.508 9.239 1.00 0.00 H new ATOM 493 N THR A 34 -3.404 5.435 3.020 1.00 0.00 N ATOM 494 CA THR A 34 -3.155 6.857 3.226 1.00 0.00 C ATOM 495 C THR A 34 -2.990 7.584 1.897 1.00 0.00 C ATOM 496 O THR A 34 -3.471 8.705 1.726 1.00 0.00 O ATOM 497 CB THR A 34 -1.898 7.089 4.085 1.00 0.00 C ATOM 498 OG1 THR A 34 -1.711 8.490 4.312 1.00 0.00 O ATOM 499 CG2 THR A 34 -0.665 6.510 3.407 1.00 0.00 C ATOM 0 H THR A 34 -2.616 4.831 3.252 1.00 0.00 H new ATOM 0 HA THR A 34 -4.023 7.257 3.751 1.00 0.00 H new ATOM 0 HB THR A 34 -2.039 6.583 5.040 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.911 8.629 4.860 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.210 6.686 4.032 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.799 5.438 3.263 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.522 6.991 2.439 1.00 0.00 H new ATOM 507 N HIS A 35 -2.306 6.940 0.956 1.00 0.00 N ATOM 508 CA HIS A 35 -2.079 7.526 -0.360 1.00 0.00 C ATOM 509 C HIS A 35 -3.396 7.716 -1.106 1.00 0.00 C ATOM 510 O HIS A 35 -3.560 8.674 -1.861 1.00 0.00 O ATOM 511 CB HIS A 35 -1.139 6.641 -1.180 1.00 0.00 C ATOM 512 CG HIS A 35 0.310 6.966 -0.986 1.00 0.00 C ATOM 513 ND1 HIS A 35 0.880 8.147 -1.411 1.00 0.00 N ATOM 514 CD2 HIS A 35 1.307 6.256 -0.408 1.00 0.00 C ATOM 515 CE1 HIS A 35 2.165 8.150 -1.103 1.00 0.00 C ATOM 516 NE2 HIS A 35 2.449 7.013 -0.493 1.00 0.00 N ATOM 0 H HIS A 35 -1.900 6.013 1.081 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.617 8.503 -0.220 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.308 5.598 -0.911 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.387 6.742 -2.236 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.220 5.276 0.037 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.864 8.946 -1.314 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.368 6.742 -0.142 1.00 0.00 H new ATOM 524 N SER A 36 -4.332 6.798 -0.888 1.00 0.00 N ATOM 525 CA SER A 36 -5.634 6.862 -1.542 1.00 0.00 C ATOM 526 C SER A 36 -6.171 8.290 -1.543 1.00 0.00 C ATOM 527 O SER A 36 -6.782 8.735 -2.514 1.00 0.00 O ATOM 528 CB SER A 36 -6.627 5.932 -0.843 1.00 0.00 C ATOM 529 OG SER A 36 -7.706 5.601 -1.699 1.00 0.00 O ATOM 0 H SER A 36 -4.213 6.001 -0.263 1.00 0.00 H new ATOM 0 HA SER A 36 -5.510 6.538 -2.575 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.117 5.022 -0.527 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.008 6.413 0.058 1.00 0.00 H new ATOM 0 HG SER A 36 -8.325 5.005 -1.229 1.00 0.00 H new ATOM 535 N GLY A 37 -5.938 9.004 -0.446 1.00 0.00 N ATOM 536 CA GLY A 37 -6.405 10.374 -0.340 1.00 0.00 C ATOM 537 C GLY A 37 -5.620 11.324 -1.222 1.00 0.00 C ATOM 538 O GLY A 37 -4.468 11.057 -1.562 1.00 0.00 O ATOM 0 H GLY A 37 -5.434 8.658 0.371 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.459 10.417 -0.613 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.331 10.701 0.697 1.00 0.00 H new ATOM 542 N GLU A 38 -6.246 12.436 -1.596 1.00 0.00 N ATOM 543 CA GLU A 38 -5.598 13.427 -2.447 1.00 0.00 C ATOM 544 C GLU A 38 -6.070 14.836 -2.098 1.00 0.00 C ATOM 545 O GLU A 38 -7.268 15.087 -1.969 1.00 0.00 O ATOM 546 CB GLU A 38 -5.886 13.133 -3.921 1.00 0.00 C ATOM 547 CG GLU A 38 -7.346 13.309 -4.304 1.00 0.00 C ATOM 548 CD GLU A 38 -7.738 12.476 -5.509 1.00 0.00 C ATOM 549 OE1 GLU A 38 -7.049 12.575 -6.546 1.00 0.00 O ATOM 550 OE2 GLU A 38 -8.732 11.727 -5.415 1.00 0.00 O ATOM 0 H GLU A 38 -7.200 12.673 -1.323 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.523 13.368 -2.275 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.275 13.790 -4.540 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.581 12.111 -4.145 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.975 13.035 -3.457 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.538 14.361 -4.516 1.00 0.00 H new ATOM 557 N SER A 39 -5.118 15.751 -1.945 1.00 0.00 N ATOM 558 CA SER A 39 -5.434 17.134 -1.606 1.00 0.00 C ATOM 559 C SER A 39 -6.106 17.841 -2.780 1.00 0.00 C ATOM 560 O SER A 39 -6.757 18.870 -2.608 1.00 0.00 O ATOM 561 CB SER A 39 -4.165 17.885 -1.202 1.00 0.00 C ATOM 562 OG SER A 39 -3.107 17.623 -2.107 1.00 0.00 O ATOM 0 H SER A 39 -4.122 15.560 -2.050 1.00 0.00 H new ATOM 0 HA SER A 39 -6.126 17.127 -0.764 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.366 18.956 -1.173 1.00 0.00 H new ATOM 0 HB3 SER A 39 -3.868 17.589 -0.196 1.00 0.00 H new ATOM 0 HG SER A 39 -2.308 18.116 -1.827 1.00 0.00 H new ATOM 568 N GLY A 40 -5.941 17.280 -3.974 1.00 0.00 N ATOM 569 CA GLY A 40 -6.535 17.869 -5.159 1.00 0.00 C ATOM 570 C GLY A 40 -5.514 18.143 -6.245 1.00 0.00 C ATOM 571 O GLY A 40 -4.436 17.550 -6.277 1.00 0.00 O ATOM 0 H GLY A 40 -5.406 16.428 -4.141 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.303 17.200 -5.547 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.031 18.801 -4.888 1.00 0.00 H new ATOM 575 N PRO A 41 -5.852 19.061 -7.163 1.00 0.00 N ATOM 576 CA PRO A 41 -4.970 19.433 -8.273 1.00 0.00 C ATOM 577 C PRO A 41 -3.744 20.209 -7.805 1.00 0.00 C ATOM 578 O PRO A 41 -2.661 20.078 -8.374 1.00 0.00 O ATOM 579 CB PRO A 41 -5.859 20.316 -9.152 1.00 0.00 C ATOM 580 CG PRO A 41 -6.879 20.873 -8.220 1.00 0.00 C ATOM 581 CD PRO A 41 -7.121 19.808 -7.186 1.00 0.00 C ATOM 0 HA PRO A 41 -4.572 18.558 -8.788 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -5.282 21.109 -9.628 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -6.325 19.738 -9.950 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -6.523 21.793 -7.757 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -7.799 21.118 -8.750 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -7.352 20.239 -6.212 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -7.960 19.167 -7.458 1.00 0.00 H new ATOM 589 N SER A 42 -3.923 21.017 -6.765 1.00 0.00 N ATOM 590 CA SER A 42 -2.831 21.817 -6.222 1.00 0.00 C ATOM 591 C SER A 42 -1.701 20.924 -5.718 1.00 0.00 C ATOM 592 O SER A 42 -1.655 20.568 -4.541 1.00 0.00 O ATOM 593 CB SER A 42 -3.338 22.707 -5.086 1.00 0.00 C ATOM 594 OG SER A 42 -2.272 23.413 -4.476 1.00 0.00 O ATOM 0 H SER A 42 -4.813 21.135 -6.282 1.00 0.00 H new ATOM 0 HA SER A 42 -2.443 22.447 -7.022 1.00 0.00 H new ATOM 0 HB2 SER A 42 -4.072 23.414 -5.474 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.847 22.096 -4.341 1.00 0.00 H new ATOM 0 HG SER A 42 -2.623 23.976 -3.754 1.00 0.00 H new ATOM 600 N SER A 43 -0.792 20.566 -6.619 1.00 0.00 N ATOM 601 CA SER A 43 0.336 19.711 -6.268 1.00 0.00 C ATOM 602 C SER A 43 1.651 20.480 -6.365 1.00 0.00 C ATOM 603 O SER A 43 1.961 21.073 -7.397 1.00 0.00 O ATOM 604 CB SER A 43 0.380 18.486 -7.183 1.00 0.00 C ATOM 605 OG SER A 43 1.415 17.598 -6.798 1.00 0.00 O ATOM 0 H SER A 43 -0.814 20.855 -7.597 1.00 0.00 H new ATOM 0 HA SER A 43 0.203 19.381 -5.238 1.00 0.00 H new ATOM 0 HB2 SER A 43 -0.579 17.968 -7.149 1.00 0.00 H new ATOM 0 HB3 SER A 43 0.534 18.804 -8.214 1.00 0.00 H new ATOM 0 HG SER A 43 1.421 16.823 -7.397 1.00 0.00 H new ATOM 611 N GLY A 44 2.420 20.463 -5.281 1.00 0.00 N ATOM 612 CA GLY A 44 3.692 21.162 -5.263 1.00 0.00 C ATOM 613 C GLY A 44 4.858 20.251 -5.593 1.00 0.00 C ATOM 614 O GLY A 44 5.932 20.421 -5.018 1.00 0.00 O ATOM 0 H GLY A 44 2.185 19.978 -4.415 1.00 0.00 H new ATOM 0 HA2 GLY A 44 3.662 21.983 -5.979 1.00 0.00 H new ATOM 0 HA3 GLY A 44 3.847 21.603 -4.278 1.00 0.00 H new TER 618 GLY A 44 HETATM 619 ZN ZN A 201 3.800 5.117 -0.660 1.00 0.00 ZN