USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, 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 Set 1.1: A 3 SER OG : rot 117:sc= 0.0268 USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.0257 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 41:sc= 0.531 USER MOD Single : A 11 LYS NZ :NH3+ -156:sc= -0.116 (180deg=-0.8) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0452 USER MOD Single : A 16 SER OG : rot -35:sc= 0.798 USER MOD Single : A 20 LYS NZ :NH3+ -131:sc= 0.0498 (180deg=-0.157) USER MOD Single : A 25 ASN : amide:sc= -2.57! K(o=-2.6!,f=-0.49) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 31 HIS : no HD1:sc= -2.53 X(o=-2.5,f=-2.8) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.08) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -2.03 K(o=-2,f=-3!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 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 23.953 11.452 -2.845 1.00 0.00 N ATOM 2 CA GLY A 1 23.722 10.694 -1.629 1.00 0.00 C ATOM 3 C GLY A 1 24.918 9.848 -1.237 1.00 0.00 C ATOM 4 O GLY A 1 26.036 10.353 -1.132 1.00 0.00 O ATOM 0 H1 GLY A 1 23.107 12.013 -3.070 1.00 0.00 H new ATOM 0 H2 GLY A 1 24.764 12.088 -2.709 1.00 0.00 H new ATOM 0 H3 GLY A 1 24.153 10.798 -3.629 1.00 0.00 H new ATOM 0 HA2 GLY A 1 23.484 11.380 -0.816 1.00 0.00 H new ATOM 0 HA3 GLY A 1 22.854 10.049 -1.766 1.00 0.00 H new ATOM 8 N SER A 2 24.683 8.558 -1.020 1.00 0.00 N ATOM 9 CA SER A 2 25.749 7.641 -0.633 1.00 0.00 C ATOM 10 C SER A 2 25.698 6.365 -1.467 1.00 0.00 C ATOM 11 O SER A 2 24.708 6.094 -2.147 1.00 0.00 O ATOM 12 CB SER A 2 25.638 7.296 0.854 1.00 0.00 C ATOM 13 OG SER A 2 24.507 6.481 1.106 1.00 0.00 O ATOM 0 H SER A 2 23.764 8.124 -1.106 1.00 0.00 H new ATOM 0 HA SER A 2 26.703 8.135 -0.815 1.00 0.00 H new ATOM 0 HB2 SER A 2 26.541 6.780 1.179 1.00 0.00 H new ATOM 0 HB3 SER A 2 25.567 8.213 1.439 1.00 0.00 H new ATOM 0 HG SER A 2 24.460 6.273 2.063 1.00 0.00 H new ATOM 19 N SER A 3 26.773 5.586 -1.411 1.00 0.00 N ATOM 20 CA SER A 3 26.854 4.340 -2.164 1.00 0.00 C ATOM 21 C SER A 3 25.531 3.583 -2.107 1.00 0.00 C ATOM 22 O SER A 3 24.779 3.697 -1.140 1.00 0.00 O ATOM 23 CB SER A 3 27.981 3.461 -1.617 1.00 0.00 C ATOM 24 OG SER A 3 27.693 3.023 -0.301 1.00 0.00 O ATOM 0 H SER A 3 27.600 5.796 -0.852 1.00 0.00 H new ATOM 0 HA SER A 3 27.067 4.587 -3.204 1.00 0.00 H new ATOM 0 HB2 SER A 3 28.122 2.598 -2.268 1.00 0.00 H new ATOM 0 HB3 SER A 3 28.917 4.020 -1.621 1.00 0.00 H new ATOM 0 HG SER A 3 27.610 2.047 -0.292 1.00 0.00 H new ATOM 30 N GLY A 4 25.252 2.810 -3.152 1.00 0.00 N ATOM 31 CA GLY A 4 24.020 2.046 -3.203 1.00 0.00 C ATOM 32 C GLY A 4 24.202 0.619 -2.725 1.00 0.00 C ATOM 33 O GLY A 4 23.727 -0.322 -3.362 1.00 0.00 O ATOM 0 H GLY A 4 25.858 2.699 -3.965 1.00 0.00 H new ATOM 0 HA2 GLY A 4 23.265 2.538 -2.589 1.00 0.00 H new ATOM 0 HA3 GLY A 4 23.643 2.038 -4.226 1.00 0.00 H new ATOM 37 N SER A 5 24.894 0.456 -1.602 1.00 0.00 N ATOM 38 CA SER A 5 25.143 -0.867 -1.042 1.00 0.00 C ATOM 39 C SER A 5 24.615 -0.961 0.386 1.00 0.00 C ATOM 40 O SER A 5 25.280 -1.497 1.272 1.00 0.00 O ATOM 41 CB SER A 5 26.641 -1.180 -1.066 1.00 0.00 C ATOM 42 OG SER A 5 27.368 -0.251 -0.281 1.00 0.00 O ATOM 0 H SER A 5 25.292 1.224 -1.062 1.00 0.00 H new ATOM 0 HA SER A 5 24.616 -1.599 -1.654 1.00 0.00 H new ATOM 0 HB2 SER A 5 26.811 -2.189 -0.691 1.00 0.00 H new ATOM 0 HB3 SER A 5 27.004 -1.156 -2.093 1.00 0.00 H new ATOM 0 HG SER A 5 28.322 -0.473 -0.311 1.00 0.00 H new ATOM 48 N SER A 6 23.413 -0.435 0.602 1.00 0.00 N ATOM 49 CA SER A 6 22.795 -0.456 1.923 1.00 0.00 C ATOM 50 C SER A 6 21.850 -1.645 2.062 1.00 0.00 C ATOM 51 O SER A 6 20.635 -1.507 1.921 1.00 0.00 O ATOM 52 CB SER A 6 22.035 0.847 2.173 1.00 0.00 C ATOM 53 OG SER A 6 22.922 1.949 2.253 1.00 0.00 O ATOM 0 H SER A 6 22.848 0.011 -0.121 1.00 0.00 H new ATOM 0 HA SER A 6 23.586 -0.555 2.666 1.00 0.00 H new ATOM 0 HB2 SER A 6 21.317 1.012 1.370 1.00 0.00 H new ATOM 0 HB3 SER A 6 21.465 0.767 3.099 1.00 0.00 H new ATOM 0 HG SER A 6 22.411 2.770 2.412 1.00 0.00 H new ATOM 59 N GLY A 7 22.417 -2.815 2.339 1.00 0.00 N ATOM 60 CA GLY A 7 21.611 -4.012 2.493 1.00 0.00 C ATOM 61 C GLY A 7 20.814 -4.339 1.245 1.00 0.00 C ATOM 62 O GLY A 7 20.444 -3.445 0.483 1.00 0.00 O ATOM 0 H GLY A 7 23.420 -2.955 2.460 1.00 0.00 H new ATOM 0 HA2 GLY A 7 22.259 -4.854 2.737 1.00 0.00 H new ATOM 0 HA3 GLY A 7 20.928 -3.881 3.333 1.00 0.00 H new ATOM 66 N THR A 8 20.550 -5.624 1.034 1.00 0.00 N ATOM 67 CA THR A 8 19.794 -6.067 -0.132 1.00 0.00 C ATOM 68 C THR A 8 18.298 -5.863 0.073 1.00 0.00 C ATOM 69 O THR A 8 17.654 -6.614 0.806 1.00 0.00 O ATOM 70 CB THR A 8 20.061 -7.552 -0.442 1.00 0.00 C ATOM 71 OG1 THR A 8 19.819 -8.348 0.724 1.00 0.00 O ATOM 72 CG2 THR A 8 21.492 -7.758 -0.915 1.00 0.00 C ATOM 0 H THR A 8 20.848 -6.377 1.655 1.00 0.00 H new ATOM 0 HA THR A 8 20.128 -5.462 -0.975 1.00 0.00 H new ATOM 0 HB THR A 8 19.384 -7.861 -1.239 1.00 0.00 H new ATOM 0 HG1 THR A 8 19.018 -8.020 1.183 1.00 0.00 H new ATOM 0 HG21 THR A 8 21.656 -8.814 -1.128 1.00 0.00 H new ATOM 0 HG22 THR A 8 21.664 -7.175 -1.820 1.00 0.00 H new ATOM 0 HG23 THR A 8 22.183 -7.433 -0.137 1.00 0.00 H new ATOM 80 N ARG A 9 17.750 -4.843 -0.579 1.00 0.00 N ATOM 81 CA ARG A 9 16.328 -4.540 -0.468 1.00 0.00 C ATOM 82 C ARG A 9 15.652 -4.594 -1.835 1.00 0.00 C ATOM 83 O ARG A 9 15.507 -3.574 -2.507 1.00 0.00 O ATOM 84 CB ARG A 9 16.127 -3.159 0.158 1.00 0.00 C ATOM 85 CG ARG A 9 16.490 -3.100 1.633 1.00 0.00 C ATOM 86 CD ARG A 9 16.463 -1.672 2.156 1.00 0.00 C ATOM 87 NE ARG A 9 15.149 -1.055 1.997 1.00 0.00 N ATOM 88 CZ ARG A 9 14.914 0.236 2.201 1.00 0.00 C ATOM 89 NH1 ARG A 9 15.900 1.043 2.569 1.00 0.00 N ATOM 90 NH2 ARG A 9 13.691 0.723 2.035 1.00 0.00 N ATOM 0 H ARG A 9 18.269 -4.212 -1.190 1.00 0.00 H new ATOM 0 HA ARG A 9 15.871 -5.293 0.174 1.00 0.00 H new ATOM 0 HB2 ARG A 9 16.730 -2.432 -0.385 1.00 0.00 H new ATOM 0 HB3 ARG A 9 15.085 -2.863 0.037 1.00 0.00 H new ATOM 0 HG2 ARG A 9 15.793 -3.712 2.205 1.00 0.00 H new ATOM 0 HG3 ARG A 9 17.483 -3.525 1.782 1.00 0.00 H new ATOM 0 HD2 ARG A 9 16.741 -1.667 3.210 1.00 0.00 H new ATOM 0 HD3 ARG A 9 17.209 -1.078 1.627 1.00 0.00 H new ATOM 0 HE ARG A 9 14.369 -1.648 1.714 1.00 0.00 H new ATOM 0 HH11 ARG A 9 16.842 0.672 2.696 1.00 0.00 H new ATOM 0 HH12 ARG A 9 15.717 2.034 2.725 1.00 0.00 H new ATOM 0 HH21 ARG A 9 12.931 0.106 1.751 1.00 0.00 H new ATOM 0 HH22 ARG A 9 13.511 1.715 2.192 1.00 0.00 H new ATOM 104 N GLU A 10 15.241 -5.792 -2.239 1.00 0.00 N ATOM 105 CA GLU A 10 14.582 -5.979 -3.526 1.00 0.00 C ATOM 106 C GLU A 10 13.161 -6.504 -3.339 1.00 0.00 C ATOM 107 O GLU A 10 12.725 -7.413 -4.045 1.00 0.00 O ATOM 108 CB GLU A 10 15.384 -6.945 -4.400 1.00 0.00 C ATOM 109 CG GLU A 10 15.239 -6.682 -5.889 1.00 0.00 C ATOM 110 CD GLU A 10 15.689 -7.857 -6.735 1.00 0.00 C ATOM 111 OE1 GLU A 10 15.499 -9.011 -6.296 1.00 0.00 O ATOM 112 OE2 GLU A 10 16.231 -7.624 -7.835 1.00 0.00 O ATOM 0 H GLU A 10 15.353 -6.647 -1.694 1.00 0.00 H new ATOM 0 HA GLU A 10 14.530 -5.010 -4.022 1.00 0.00 H new ATOM 0 HB2 GLU A 10 16.438 -6.878 -4.129 1.00 0.00 H new ATOM 0 HB3 GLU A 10 15.064 -7.965 -4.187 1.00 0.00 H new ATOM 0 HG2 GLU A 10 14.197 -6.455 -6.114 1.00 0.00 H new ATOM 0 HG3 GLU A 10 15.823 -5.801 -6.157 1.00 0.00 H new ATOM 119 N LYS A 11 12.444 -5.926 -2.381 1.00 0.00 N ATOM 120 CA LYS A 11 11.073 -6.334 -2.099 1.00 0.00 C ATOM 121 C LYS A 11 10.242 -6.369 -3.378 1.00 0.00 C ATOM 122 O LYS A 11 10.361 -5.507 -4.248 1.00 0.00 O ATOM 123 CB LYS A 11 10.432 -5.379 -1.089 1.00 0.00 C ATOM 124 CG LYS A 11 10.601 -5.819 0.355 1.00 0.00 C ATOM 125 CD LYS A 11 10.513 -4.641 1.311 1.00 0.00 C ATOM 126 CE LYS A 11 11.799 -3.830 1.315 1.00 0.00 C ATOM 127 NZ LYS A 11 11.663 -2.580 2.113 1.00 0.00 N ATOM 0 H LYS A 11 12.790 -5.173 -1.786 1.00 0.00 H new ATOM 0 HA LYS A 11 11.099 -7.338 -1.675 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.868 -4.388 -1.211 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.369 -5.289 -1.311 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.833 -6.550 0.606 1.00 0.00 H new ATOM 0 HG3 LYS A 11 11.564 -6.315 0.475 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.679 -4.001 1.025 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.307 -5.003 2.318 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.609 -4.435 1.723 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.073 -3.579 0.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.358 -1.880 1.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.703 -2.196 1.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.832 -2.789 3.118 1.00 0.00 H new ATOM 141 N PRO A 12 9.380 -7.390 -3.496 1.00 0.00 N ATOM 142 CA PRO A 12 8.511 -7.561 -4.664 1.00 0.00 C ATOM 143 C PRO A 12 7.417 -6.501 -4.734 1.00 0.00 C ATOM 144 O PRO A 12 7.178 -5.910 -5.788 1.00 0.00 O ATOM 145 CB PRO A 12 7.898 -8.948 -4.451 1.00 0.00 C ATOM 146 CG PRO A 12 7.947 -9.161 -2.977 1.00 0.00 C ATOM 147 CD PRO A 12 9.186 -8.455 -2.498 1.00 0.00 C ATOM 0 HA PRO A 12 9.062 -7.462 -5.599 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.874 -8.990 -4.823 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.462 -9.716 -4.981 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.057 -8.758 -2.495 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.986 -10.224 -2.737 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.054 -8.047 -1.496 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.042 -9.129 -2.458 1.00 0.00 H new ATOM 155 N TYR A 13 6.757 -6.264 -3.606 1.00 0.00 N ATOM 156 CA TYR A 13 5.687 -5.275 -3.540 1.00 0.00 C ATOM 157 C TYR A 13 6.255 -3.861 -3.475 1.00 0.00 C ATOM 158 O TYR A 13 7.217 -3.600 -2.752 1.00 0.00 O ATOM 159 CB TYR A 13 4.798 -5.536 -2.323 1.00 0.00 C ATOM 160 CG TYR A 13 4.108 -6.881 -2.355 1.00 0.00 C ATOM 161 CD1 TYR A 13 2.969 -7.082 -3.125 1.00 0.00 C ATOM 162 CD2 TYR A 13 4.595 -7.952 -1.615 1.00 0.00 C ATOM 163 CE1 TYR A 13 2.335 -8.309 -3.156 1.00 0.00 C ATOM 164 CE2 TYR A 13 3.968 -9.182 -1.641 1.00 0.00 C ATOM 165 CZ TYR A 13 2.838 -9.356 -2.413 1.00 0.00 C ATOM 166 OH TYR A 13 2.210 -10.580 -2.442 1.00 0.00 O ATOM 0 H TYR A 13 6.944 -6.743 -2.725 1.00 0.00 H new ATOM 0 HA TYR A 13 5.087 -5.365 -4.446 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.404 -5.469 -1.420 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.044 -4.752 -2.259 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.572 -6.265 -3.709 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.479 -7.820 -1.009 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.450 -8.447 -3.759 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.360 -10.004 -1.060 1.00 0.00 H new ATOM 0 HH TYR A 13 2.692 -11.209 -1.865 1.00 0.00 H new ATOM 176 N GLU A 14 5.653 -2.952 -4.235 1.00 0.00 N ATOM 177 CA GLU A 14 6.098 -1.564 -4.264 1.00 0.00 C ATOM 178 C GLU A 14 4.912 -0.615 -4.400 1.00 0.00 C ATOM 179 O GLU A 14 3.955 -0.897 -5.122 1.00 0.00 O ATOM 180 CB GLU A 14 7.077 -1.344 -5.419 1.00 0.00 C ATOM 181 CG GLU A 14 8.535 -1.493 -5.019 1.00 0.00 C ATOM 182 CD GLU A 14 9.399 -2.023 -6.147 1.00 0.00 C ATOM 183 OE1 GLU A 14 9.174 -3.173 -6.577 1.00 0.00 O ATOM 184 OE2 GLU A 14 10.300 -1.286 -6.600 1.00 0.00 O ATOM 0 H GLU A 14 4.856 -3.152 -4.839 1.00 0.00 H new ATOM 0 HA GLU A 14 6.604 -1.352 -3.322 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.853 -2.055 -6.214 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.922 -0.346 -5.830 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.920 -0.526 -4.696 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.606 -2.166 -4.165 1.00 0.00 H new ATOM 191 N CYS A 15 4.981 0.513 -3.701 1.00 0.00 N ATOM 192 CA CYS A 15 3.914 1.505 -3.741 1.00 0.00 C ATOM 193 C CYS A 15 3.933 2.272 -5.060 1.00 0.00 C ATOM 194 O CYS A 15 4.946 2.865 -5.431 1.00 0.00 O ATOM 195 CB CYS A 15 4.051 2.480 -2.570 1.00 0.00 C ATOM 196 SG CYS A 15 2.606 3.564 -2.332 1.00 0.00 S ATOM 0 H CYS A 15 5.766 0.763 -3.099 1.00 0.00 H new ATOM 0 HA CYS A 15 2.962 0.981 -3.659 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.220 1.911 -1.656 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.934 3.099 -2.728 1.00 0.00 H new ATOM 201 N SER A 16 2.806 2.255 -5.765 1.00 0.00 N ATOM 202 CA SER A 16 2.694 2.945 -7.044 1.00 0.00 C ATOM 203 C SER A 16 2.501 4.445 -6.838 1.00 0.00 C ATOM 204 O SER A 16 2.287 5.190 -7.793 1.00 0.00 O ATOM 205 CB SER A 16 1.528 2.376 -7.855 1.00 0.00 C ATOM 206 OG SER A 16 1.427 3.010 -9.118 1.00 0.00 O ATOM 0 H SER A 16 1.958 1.771 -5.472 1.00 0.00 H new ATOM 0 HA SER A 16 3.621 2.788 -7.595 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.666 1.304 -7.993 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.598 2.509 -7.303 1.00 0.00 H new ATOM 0 HG SER A 16 1.677 3.954 -9.031 1.00 0.00 H new ATOM 212 N GLU A 17 2.578 4.878 -5.583 1.00 0.00 N ATOM 213 CA GLU A 17 2.411 6.287 -5.251 1.00 0.00 C ATOM 214 C GLU A 17 3.763 6.957 -5.022 1.00 0.00 C ATOM 215 O GLU A 17 4.062 7.996 -5.612 1.00 0.00 O ATOM 216 CB GLU A 17 1.537 6.440 -4.005 1.00 0.00 C ATOM 217 CG GLU A 17 0.194 5.738 -4.113 1.00 0.00 C ATOM 218 CD GLU A 17 -0.828 6.549 -4.886 1.00 0.00 C ATOM 219 OE1 GLU A 17 -1.354 7.532 -4.322 1.00 0.00 O ATOM 220 OE2 GLU A 17 -1.102 6.202 -6.054 1.00 0.00 O ATOM 0 H GLU A 17 2.755 4.273 -4.781 1.00 0.00 H new ATOM 0 HA GLU A 17 1.921 6.776 -6.093 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.075 6.045 -3.143 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.369 7.501 -3.817 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.331 4.773 -4.601 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.188 5.538 -3.112 1.00 0.00 H new ATOM 227 N CYS A 18 4.577 6.354 -4.162 1.00 0.00 N ATOM 228 CA CYS A 18 5.897 6.890 -3.853 1.00 0.00 C ATOM 229 C CYS A 18 6.994 5.963 -4.366 1.00 0.00 C ATOM 230 O CYS A 18 8.015 6.417 -4.882 1.00 0.00 O ATOM 231 CB CYS A 18 6.048 7.091 -2.344 1.00 0.00 C ATOM 232 SG CYS A 18 5.795 5.577 -1.363 1.00 0.00 S ATOM 0 H CYS A 18 4.345 5.493 -3.666 1.00 0.00 H new ATOM 0 HA CYS A 18 5.997 7.853 -4.353 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.044 7.482 -2.138 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.335 7.847 -2.016 1.00 0.00 H new ATOM 237 N GLY A 19 6.776 4.659 -4.221 1.00 0.00 N ATOM 238 CA GLY A 19 7.754 3.688 -4.675 1.00 0.00 C ATOM 239 C GLY A 19 8.264 2.809 -3.550 1.00 0.00 C ATOM 240 O GLY A 19 9.218 2.052 -3.727 1.00 0.00 O ATOM 0 H GLY A 19 5.939 4.258 -3.797 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.308 3.062 -5.448 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.594 4.210 -5.133 1.00 0.00 H new ATOM 244 N LYS A 20 7.627 2.910 -2.388 1.00 0.00 N ATOM 245 CA LYS A 20 8.020 2.118 -1.228 1.00 0.00 C ATOM 246 C LYS A 20 8.142 0.642 -1.593 1.00 0.00 C ATOM 247 O LYS A 20 7.961 0.262 -2.750 1.00 0.00 O ATOM 248 CB LYS A 20 7.004 2.293 -0.098 1.00 0.00 C ATOM 249 CG LYS A 20 7.604 2.137 1.289 1.00 0.00 C ATOM 250 CD LYS A 20 6.873 2.990 2.312 1.00 0.00 C ATOM 251 CE LYS A 20 7.390 2.738 3.720 1.00 0.00 C ATOM 252 NZ LYS A 20 7.042 1.372 4.202 1.00 0.00 N ATOM 0 H LYS A 20 6.836 3.533 -2.225 1.00 0.00 H new ATOM 0 HA LYS A 20 8.994 2.472 -0.890 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.549 3.280 -0.179 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.205 1.563 -0.223 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.561 1.090 1.589 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.657 2.419 1.265 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.995 4.044 2.062 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.805 2.774 2.271 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.472 2.865 3.738 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.971 3.481 4.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.623 1.435 5.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.358 0.937 3.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.902 0.788 4.241 1.00 0.00 H new ATOM 266 N ALA A 21 8.448 -0.185 -0.599 1.00 0.00 N ATOM 267 CA ALA A 21 8.590 -1.620 -0.815 1.00 0.00 C ATOM 268 C ALA A 21 7.993 -2.411 0.343 1.00 0.00 C ATOM 269 O ALA A 21 7.841 -1.893 1.449 1.00 0.00 O ATOM 270 CB ALA A 21 10.056 -1.982 -1.004 1.00 0.00 C ATOM 0 H ALA A 21 8.602 0.114 0.364 1.00 0.00 H new ATOM 0 HA ALA A 21 8.042 -1.883 -1.720 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.148 -3.056 -1.164 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.453 -1.451 -1.869 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.618 -1.699 -0.114 1.00 0.00 H new ATOM 276 N PHE A 22 7.654 -3.669 0.081 1.00 0.00 N ATOM 277 CA PHE A 22 7.071 -4.532 1.102 1.00 0.00 C ATOM 278 C PHE A 22 7.316 -6.003 0.776 1.00 0.00 C ATOM 279 O PHE A 22 7.701 -6.345 -0.342 1.00 0.00 O ATOM 280 CB PHE A 22 5.569 -4.269 1.226 1.00 0.00 C ATOM 281 CG PHE A 22 5.232 -2.825 1.468 1.00 0.00 C ATOM 282 CD1 PHE A 22 5.193 -1.923 0.418 1.00 0.00 C ATOM 283 CD2 PHE A 22 4.955 -2.371 2.748 1.00 0.00 C ATOM 284 CE1 PHE A 22 4.882 -0.594 0.637 1.00 0.00 C ATOM 285 CE2 PHE A 22 4.643 -1.043 2.973 1.00 0.00 C ATOM 286 CZ PHE A 22 4.608 -0.154 1.917 1.00 0.00 C ATOM 0 H PHE A 22 7.773 -4.113 -0.829 1.00 0.00 H new ATOM 0 HA PHE A 22 7.552 -4.304 2.053 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.073 -4.602 0.314 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.169 -4.869 2.043 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.408 -2.262 -0.585 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.983 -3.062 3.578 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.853 0.099 -0.191 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.427 -0.701 3.974 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.367 0.884 2.092 1.00 0.00 H new ATOM 296 N ILE A 23 7.089 -6.866 1.760 1.00 0.00 N ATOM 297 CA ILE A 23 7.284 -8.299 1.578 1.00 0.00 C ATOM 298 C ILE A 23 5.967 -8.997 1.256 1.00 0.00 C ATOM 299 O ILE A 23 5.939 -9.984 0.522 1.00 0.00 O ATOM 300 CB ILE A 23 7.903 -8.947 2.830 1.00 0.00 C ATOM 301 CG1 ILE A 23 9.162 -8.188 3.254 1.00 0.00 C ATOM 302 CG2 ILE A 23 8.225 -10.411 2.566 1.00 0.00 C ATOM 303 CD1 ILE A 23 9.528 -8.388 4.709 1.00 0.00 C ATOM 0 H ILE A 23 6.770 -6.598 2.691 1.00 0.00 H new ATOM 0 HA ILE A 23 7.970 -8.420 0.740 1.00 0.00 H new ATOM 0 HB ILE A 23 7.179 -8.896 3.643 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.997 -8.508 2.631 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.015 -7.124 3.068 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.662 -10.855 3.461 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.310 -10.944 2.307 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.934 -10.485 1.741 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.430 -7.821 4.939 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.710 -8.041 5.341 1.00 0.00 H new ATOM 0 HD13 ILE A 23 9.707 -9.447 4.897 1.00 0.00 H new ATOM 315 N ARG A 24 4.877 -8.476 1.811 1.00 0.00 N ATOM 316 CA ARG A 24 3.556 -9.048 1.583 1.00 0.00 C ATOM 317 C ARG A 24 2.584 -7.987 1.074 1.00 0.00 C ATOM 318 O ARG A 24 2.541 -6.872 1.592 1.00 0.00 O ATOM 319 CB ARG A 24 3.018 -9.672 2.872 1.00 0.00 C ATOM 320 CG ARG A 24 3.922 -10.746 3.453 1.00 0.00 C ATOM 321 CD ARG A 24 3.912 -12.004 2.598 1.00 0.00 C ATOM 322 NE ARG A 24 2.867 -12.938 3.011 1.00 0.00 N ATOM 323 CZ ARG A 24 2.997 -13.785 4.025 1.00 0.00 C ATOM 324 NH1 ARG A 24 4.122 -13.817 4.727 1.00 0.00 N ATOM 325 NH2 ARG A 24 2.001 -14.604 4.339 1.00 0.00 N ATOM 0 H ARG A 24 4.883 -7.659 2.422 1.00 0.00 H new ATOM 0 HA ARG A 24 3.650 -9.824 0.823 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.878 -8.887 3.615 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.037 -10.103 2.675 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.940 -10.364 3.529 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.596 -10.989 4.464 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.762 -11.731 1.553 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.883 -12.495 2.663 1.00 0.00 H new ATOM 0 HE ARG A 24 1.989 -12.939 2.492 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.890 -13.190 4.488 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.219 -14.469 5.506 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.135 -14.583 3.801 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.102 -15.254 5.118 1.00 0.00 H new ATOM 339 N ASN A 25 1.807 -8.343 0.057 1.00 0.00 N ATOM 340 CA ASN A 25 0.837 -7.422 -0.523 1.00 0.00 C ATOM 341 C ASN A 25 0.068 -6.683 0.569 1.00 0.00 C ATOM 342 O ASN A 25 0.080 -5.454 0.627 1.00 0.00 O ATOM 343 CB ASN A 25 -0.139 -8.178 -1.427 1.00 0.00 C ATOM 344 CG ASN A 25 -0.700 -7.303 -2.531 1.00 0.00 C ATOM 345 OD1 ASN A 25 -0.882 -7.753 -3.663 1.00 0.00 O ATOM 346 ND2 ASN A 25 -0.977 -6.045 -2.207 1.00 0.00 N ATOM 0 H ASN A 25 1.830 -9.263 -0.383 1.00 0.00 H new ATOM 0 HA ASN A 25 1.381 -6.689 -1.119 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.369 -9.035 -1.869 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.959 -8.569 -0.825 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.356 -5.409 -2.909 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.810 -5.715 -1.256 1.00 0.00 H new ATOM 353 N SER A 26 -0.599 -7.442 1.432 1.00 0.00 N ATOM 354 CA SER A 26 -1.376 -6.861 2.520 1.00 0.00 C ATOM 355 C SER A 26 -0.629 -5.692 3.156 1.00 0.00 C ATOM 356 O SER A 26 -1.234 -4.689 3.535 1.00 0.00 O ATOM 357 CB SER A 26 -1.683 -7.921 3.579 1.00 0.00 C ATOM 358 OG SER A 26 -2.450 -7.376 4.639 1.00 0.00 O ATOM 0 H SER A 26 -0.617 -8.461 1.399 1.00 0.00 H new ATOM 0 HA SER A 26 -2.313 -6.490 2.106 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.225 -8.749 3.122 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.751 -8.328 3.972 1.00 0.00 H new ATOM 0 HG SER A 26 -2.634 -8.074 5.302 1.00 0.00 H new ATOM 364 N GLN A 27 0.688 -5.829 3.268 1.00 0.00 N ATOM 365 CA GLN A 27 1.517 -4.785 3.858 1.00 0.00 C ATOM 366 C GLN A 27 1.498 -3.525 3.000 1.00 0.00 C ATOM 367 O GLN A 27 1.330 -2.416 3.510 1.00 0.00 O ATOM 368 CB GLN A 27 2.955 -5.280 4.025 1.00 0.00 C ATOM 369 CG GLN A 27 3.063 -6.583 4.801 1.00 0.00 C ATOM 370 CD GLN A 27 3.204 -6.363 6.295 1.00 0.00 C ATOM 371 OE1 GLN A 27 2.514 -5.526 6.878 1.00 0.00 O ATOM 372 NE2 GLN A 27 4.101 -7.115 6.922 1.00 0.00 N ATOM 0 H GLN A 27 1.204 -6.653 2.958 1.00 0.00 H new ATOM 0 HA GLN A 27 1.107 -4.542 4.838 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.401 -5.416 3.040 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.538 -4.513 4.536 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.178 -7.190 4.609 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.922 -7.147 4.438 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.651 -7.796 6.398 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.240 -7.011 7.927 1.00 0.00 H new ATOM 381 N LEU A 28 1.671 -3.701 1.695 1.00 0.00 N ATOM 382 CA LEU A 28 1.674 -2.577 0.765 1.00 0.00 C ATOM 383 C LEU A 28 0.332 -1.852 0.783 1.00 0.00 C ATOM 384 O LEU A 28 0.272 -0.641 1.002 1.00 0.00 O ATOM 385 CB LEU A 28 1.985 -3.062 -0.652 1.00 0.00 C ATOM 386 CG LEU A 28 1.631 -2.098 -1.785 1.00 0.00 C ATOM 387 CD1 LEU A 28 2.387 -0.787 -1.625 1.00 0.00 C ATOM 388 CD2 LEU A 28 1.934 -2.729 -3.136 1.00 0.00 C ATOM 0 H LEU A 28 1.811 -4.611 1.257 1.00 0.00 H new ATOM 0 HA LEU A 28 2.448 -1.878 1.081 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.050 -3.286 -0.712 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.452 -3.998 -0.819 1.00 0.00 H new ATOM 0 HG LEU A 28 0.563 -1.886 -1.737 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.123 -0.113 -2.440 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.121 -0.327 -0.673 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.459 -0.980 -1.647 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.676 -2.029 -3.931 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.995 -2.970 -3.195 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.348 -3.641 -3.251 1.00 0.00 H new ATOM 400 N ILE A 29 -0.742 -2.600 0.553 1.00 0.00 N ATOM 401 CA ILE A 29 -2.083 -2.029 0.547 1.00 0.00 C ATOM 402 C ILE A 29 -2.281 -1.077 1.721 1.00 0.00 C ATOM 403 O ILE A 29 -2.709 0.064 1.545 1.00 0.00 O ATOM 404 CB ILE A 29 -3.163 -3.126 0.602 1.00 0.00 C ATOM 405 CG1 ILE A 29 -3.026 -4.067 -0.596 1.00 0.00 C ATOM 406 CG2 ILE A 29 -4.550 -2.502 0.637 1.00 0.00 C ATOM 407 CD1 ILE A 29 -3.706 -5.403 -0.395 1.00 0.00 C ATOM 0 H ILE A 29 -0.709 -3.603 0.368 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.186 -1.476 -0.387 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.024 -3.707 1.514 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.446 -3.583 -1.478 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.968 -4.234 -0.798 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.302 -3.290 0.676 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.642 -1.869 1.519 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.701 -1.900 -0.259 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.568 -6.019 -1.284 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.270 -5.907 0.467 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.771 -5.247 -0.223 1.00 0.00 H new ATOM 419 N VAL A 30 -1.965 -1.553 2.922 1.00 0.00 N ATOM 420 CA VAL A 30 -2.105 -0.743 4.126 1.00 0.00 C ATOM 421 C VAL A 30 -1.408 0.603 3.968 1.00 0.00 C ATOM 422 O VAL A 30 -1.912 1.633 4.418 1.00 0.00 O ATOM 423 CB VAL A 30 -1.528 -1.466 5.358 1.00 0.00 C ATOM 424 CG1 VAL A 30 -1.629 -0.582 6.592 1.00 0.00 C ATOM 425 CG2 VAL A 30 -2.241 -2.791 5.581 1.00 0.00 C ATOM 0 H VAL A 30 -1.611 -2.495 3.086 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.172 -0.580 4.275 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.474 -1.674 5.175 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.217 -1.109 7.452 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.068 0.338 6.427 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.675 -0.340 6.782 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.820 -3.288 6.455 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.304 -2.610 5.743 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.111 -3.426 4.705 1.00 0.00 H new ATOM 435 N HIS A 31 -0.245 0.589 3.324 1.00 0.00 N ATOM 436 CA HIS A 31 0.522 1.810 3.104 1.00 0.00 C ATOM 437 C HIS A 31 -0.120 2.667 2.017 1.00 0.00 C ATOM 438 O HIS A 31 0.128 3.870 1.935 1.00 0.00 O ATOM 439 CB HIS A 31 1.962 1.471 2.718 1.00 0.00 C ATOM 440 CG HIS A 31 2.767 2.663 2.301 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.376 3.512 3.200 1.00 0.00 N ATOM 442 CD2 HIS A 31 3.064 3.144 1.071 1.00 0.00 C ATOM 443 CE1 HIS A 31 4.010 4.466 2.542 1.00 0.00 C ATOM 444 NE2 HIS A 31 3.837 4.265 1.248 1.00 0.00 N ATOM 0 H HIS A 31 0.187 -0.254 2.946 1.00 0.00 H new ATOM 0 HA HIS A 31 0.527 2.378 4.034 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.452 0.990 3.564 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.950 0.748 1.903 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.751 2.724 0.126 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.574 5.273 2.986 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.216 4.848 0.502 1.00 0.00 H new ATOM 452 N GLN A 32 -0.944 2.039 1.185 1.00 0.00 N ATOM 453 CA GLN A 32 -1.620 2.744 0.102 1.00 0.00 C ATOM 454 C GLN A 32 -2.888 3.426 0.605 1.00 0.00 C ATOM 455 O GLN A 32 -3.346 4.411 0.025 1.00 0.00 O ATOM 456 CB GLN A 32 -1.962 1.775 -1.030 1.00 0.00 C ATOM 457 CG GLN A 32 -0.743 1.239 -1.763 1.00 0.00 C ATOM 458 CD GLN A 32 -1.096 0.583 -3.083 1.00 0.00 C ATOM 459 OE1 GLN A 32 -1.917 -0.333 -3.133 1.00 0.00 O ATOM 460 NE2 GLN A 32 -0.476 1.049 -4.160 1.00 0.00 N ATOM 0 H GLN A 32 -1.160 1.044 1.240 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.944 3.510 -0.278 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.527 0.937 -0.621 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.612 2.280 -1.745 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.044 2.056 -1.943 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.231 0.516 -1.128 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.197 1.810 -4.072 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.673 0.646 -5.076 1.00 0.00 H new ATOM 469 N ARG A 33 -3.451 2.896 1.686 1.00 0.00 N ATOM 470 CA ARG A 33 -4.667 3.452 2.265 1.00 0.00 C ATOM 471 C ARG A 33 -4.506 4.945 2.539 1.00 0.00 C ATOM 472 O ARG A 33 -5.419 5.734 2.297 1.00 0.00 O ATOM 473 CB ARG A 33 -5.021 2.721 3.561 1.00 0.00 C ATOM 474 CG ARG A 33 -5.396 1.262 3.355 1.00 0.00 C ATOM 475 CD ARG A 33 -6.103 0.691 4.574 1.00 0.00 C ATOM 476 NE ARG A 33 -7.411 1.305 4.786 1.00 0.00 N ATOM 477 CZ ARG A 33 -8.392 0.727 5.470 1.00 0.00 C ATOM 478 NH1 ARG A 33 -8.214 -0.473 6.005 1.00 0.00 N ATOM 479 NH2 ARG A 33 -9.554 1.349 5.619 1.00 0.00 N ATOM 0 H ARG A 33 -3.084 2.082 2.178 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.476 3.317 1.547 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.172 2.776 4.243 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.852 3.236 4.043 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.043 1.171 2.482 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.498 0.680 3.148 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.223 -0.385 4.452 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.483 0.844 5.457 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.581 2.228 4.387 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.322 -0.955 5.892 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.969 -0.915 6.530 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.695 2.272 5.208 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.307 0.904 6.144 1.00 0.00 H new ATOM 493 N THR A 34 -3.337 5.325 3.045 1.00 0.00 N ATOM 494 CA THR A 34 -3.055 6.722 3.353 1.00 0.00 C ATOM 495 C THR A 34 -2.961 7.557 2.081 1.00 0.00 C ATOM 496 O THR A 34 -3.418 8.700 2.042 1.00 0.00 O ATOM 497 CB THR A 34 -1.745 6.869 4.149 1.00 0.00 C ATOM 498 OG1 THR A 34 -1.609 8.212 4.625 1.00 0.00 O ATOM 499 CG2 THR A 34 -0.545 6.507 3.286 1.00 0.00 C ATOM 0 H THR A 34 -2.570 4.685 3.250 1.00 0.00 H new ATOM 0 HA THR A 34 -3.883 7.085 3.962 1.00 0.00 H new ATOM 0 HB THR A 34 -1.782 6.186 4.998 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.774 8.297 5.131 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.369 6.618 3.869 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.637 5.474 2.949 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.506 7.169 2.421 1.00 0.00 H new ATOM 507 N HIS A 35 -2.366 6.980 1.042 1.00 0.00 N ATOM 508 CA HIS A 35 -2.212 7.671 -0.233 1.00 0.00 C ATOM 509 C HIS A 35 -3.572 7.944 -0.869 1.00 0.00 C ATOM 510 O HIS A 35 -3.782 8.991 -1.482 1.00 0.00 O ATOM 511 CB HIS A 35 -1.347 6.845 -1.185 1.00 0.00 C ATOM 512 CG HIS A 35 0.116 7.150 -1.082 1.00 0.00 C ATOM 513 ND1 HIS A 35 0.688 8.282 -1.623 1.00 0.00 N ATOM 514 CD2 HIS A 35 1.124 6.465 -0.495 1.00 0.00 C ATOM 515 CE1 HIS A 35 1.985 8.279 -1.374 1.00 0.00 C ATOM 516 NE2 HIS A 35 2.276 7.187 -0.690 1.00 0.00 N ATOM 0 H HIS A 35 -1.982 6.035 1.058 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.720 8.625 -0.044 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.504 5.786 -0.980 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.676 7.023 -2.209 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.039 5.525 0.030 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.688 9.040 -1.678 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.205 6.923 -0.360 1.00 0.00 H new ATOM 524 N SER A 36 -4.491 6.996 -0.720 1.00 0.00 N ATOM 525 CA SER A 36 -5.828 7.132 -1.285 1.00 0.00 C ATOM 526 C SER A 36 -6.708 8.003 -0.393 1.00 0.00 C ATOM 527 O SER A 36 -7.383 7.505 0.508 1.00 0.00 O ATOM 528 CB SER A 36 -6.471 5.756 -1.467 1.00 0.00 C ATOM 529 OG SER A 36 -6.171 5.217 -2.743 1.00 0.00 O ATOM 0 H SER A 36 -4.334 6.125 -0.213 1.00 0.00 H new ATOM 0 HA SER A 36 -5.737 7.614 -2.259 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.115 5.079 -0.690 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.551 5.838 -1.348 1.00 0.00 H new ATOM 0 HG SER A 36 -6.592 4.337 -2.834 1.00 0.00 H new ATOM 535 N GLY A 37 -6.695 9.307 -0.651 1.00 0.00 N ATOM 536 CA GLY A 37 -7.495 10.227 0.136 1.00 0.00 C ATOM 537 C GLY A 37 -7.319 11.668 -0.301 1.00 0.00 C ATOM 538 O GLY A 37 -8.294 12.409 -0.421 1.00 0.00 O ATOM 0 H GLY A 37 -6.145 9.743 -1.391 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.546 9.951 0.054 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.222 10.133 1.187 1.00 0.00 H new ATOM 542 N GLU A 38 -6.073 12.066 -0.537 1.00 0.00 N ATOM 543 CA GLU A 38 -5.774 13.428 -0.960 1.00 0.00 C ATOM 544 C GLU A 38 -5.972 13.586 -2.465 1.00 0.00 C ATOM 545 O GLU A 38 -6.570 14.559 -2.924 1.00 0.00 O ATOM 546 CB GLU A 38 -4.339 13.801 -0.582 1.00 0.00 C ATOM 547 CG GLU A 38 -3.289 12.915 -1.232 1.00 0.00 C ATOM 548 CD GLU A 38 -1.961 12.952 -0.501 1.00 0.00 C ATOM 549 OE1 GLU A 38 -1.830 12.258 0.529 1.00 0.00 O ATOM 550 OE2 GLU A 38 -1.052 13.676 -0.960 1.00 0.00 O ATOM 0 H GLU A 38 -5.255 11.464 -0.442 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.463 14.099 -0.447 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.155 14.837 -0.866 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.231 13.744 0.501 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.654 11.888 -1.263 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.140 13.232 -2.264 1.00 0.00 H new ATOM 557 N SER A 39 -5.465 12.623 -3.227 1.00 0.00 N ATOM 558 CA SER A 39 -5.582 12.656 -4.680 1.00 0.00 C ATOM 559 C SER A 39 -6.835 11.917 -5.142 1.00 0.00 C ATOM 560 O SER A 39 -6.944 10.701 -4.986 1.00 0.00 O ATOM 561 CB SER A 39 -4.343 12.036 -5.327 1.00 0.00 C ATOM 562 OG SER A 39 -3.189 12.819 -5.074 1.00 0.00 O ATOM 0 H SER A 39 -4.969 11.810 -2.862 1.00 0.00 H new ATOM 0 HA SER A 39 -5.661 13.698 -4.989 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.194 11.028 -4.941 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.497 11.946 -6.402 1.00 0.00 H new ATOM 0 HG SER A 39 -2.410 12.400 -5.497 1.00 0.00 H new ATOM 568 N GLY A 40 -7.778 12.661 -5.711 1.00 0.00 N ATOM 569 CA GLY A 40 -9.011 12.061 -6.187 1.00 0.00 C ATOM 570 C GLY A 40 -9.932 13.070 -6.843 1.00 0.00 C ATOM 571 O GLY A 40 -9.488 14.054 -7.435 1.00 0.00 O ATOM 0 H GLY A 40 -7.710 13.669 -5.851 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -8.775 11.271 -6.901 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -9.529 11.591 -5.351 1.00 0.00 H new ATOM 575 N PRO A 41 -11.247 12.829 -6.743 1.00 0.00 N ATOM 576 CA PRO A 41 -12.261 13.713 -7.326 1.00 0.00 C ATOM 577 C PRO A 41 -12.351 15.051 -6.600 1.00 0.00 C ATOM 578 O PRO A 41 -13.115 15.931 -6.994 1.00 0.00 O ATOM 579 CB PRO A 41 -13.561 12.923 -7.156 1.00 0.00 C ATOM 580 CG PRO A 41 -13.309 12.024 -5.995 1.00 0.00 C ATOM 581 CD PRO A 41 -11.847 11.675 -6.051 1.00 0.00 C ATOM 0 HA PRO A 41 -12.033 13.967 -8.361 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -14.405 13.586 -6.967 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -13.798 12.353 -8.054 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -13.556 12.520 -5.056 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -13.927 11.128 -6.054 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -11.427 11.542 -5.054 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -11.676 10.746 -6.596 1.00 0.00 H new ATOM 589 N SER A 42 -11.565 15.196 -5.538 1.00 0.00 N ATOM 590 CA SER A 42 -11.559 16.426 -4.755 1.00 0.00 C ATOM 591 C SER A 42 -11.055 17.600 -5.590 1.00 0.00 C ATOM 592 O SER A 42 -10.323 17.415 -6.563 1.00 0.00 O ATOM 593 CB SER A 42 -10.684 16.259 -3.511 1.00 0.00 C ATOM 594 OG SER A 42 -10.758 17.404 -2.678 1.00 0.00 O ATOM 0 H SER A 42 -10.925 14.478 -5.200 1.00 0.00 H new ATOM 0 HA SER A 42 -12.583 16.635 -4.446 1.00 0.00 H new ATOM 0 HB2 SER A 42 -11.003 15.378 -2.953 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.650 16.089 -3.810 1.00 0.00 H new ATOM 0 HG SER A 42 -10.192 17.272 -1.889 1.00 0.00 H new ATOM 600 N SER A 43 -11.454 18.807 -5.204 1.00 0.00 N ATOM 601 CA SER A 43 -11.047 20.012 -5.918 1.00 0.00 C ATOM 602 C SER A 43 -10.337 20.985 -4.982 1.00 0.00 C ATOM 603 O SER A 43 -10.911 21.448 -3.997 1.00 0.00 O ATOM 604 CB SER A 43 -12.264 20.690 -6.550 1.00 0.00 C ATOM 605 OG SER A 43 -12.767 19.929 -7.635 1.00 0.00 O ATOM 0 H SER A 43 -12.059 18.977 -4.401 1.00 0.00 H new ATOM 0 HA SER A 43 -10.352 19.721 -6.705 1.00 0.00 H new ATOM 0 HB2 SER A 43 -13.044 20.818 -5.799 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.990 21.686 -6.897 1.00 0.00 H new ATOM 0 HG SER A 43 -13.545 20.383 -8.020 1.00 0.00 H new ATOM 611 N GLY A 44 -9.082 21.291 -5.298 1.00 0.00 N ATOM 612 CA GLY A 44 -8.313 22.207 -4.476 1.00 0.00 C ATOM 613 C GLY A 44 -7.579 21.502 -3.353 1.00 0.00 C ATOM 614 O GLY A 44 -7.518 20.273 -3.356 1.00 0.00 O ATOM 0 H GLY A 44 -8.585 20.921 -6.108 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.593 22.734 -5.102 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.980 22.959 -4.054 1.00 0.00 H new TER 618 GLY A 44 HETATM 619 ZN ZN A 201 3.510 5.194 -0.865 1.00 0.00 ZN