USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 23 ASN : amide:sc= -0.916 X(o=-1.7,f=-2!) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= -0.759 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 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 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -1.43 K(o=-1.4,f=-0.15) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 139:sc= -1.7! (180deg=-3.49!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.743 K(o=-0.74,f=-1.9) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 34 THR OG1 : rot -65:sc= 1.21 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 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 -0.240 -30.930 12.458 1.00 0.00 N ATOM 2 CA GLY A 1 -0.604 -29.550 12.718 1.00 0.00 C ATOM 3 C GLY A 1 -0.259 -28.632 11.562 1.00 0.00 C ATOM 4 O GLY A 1 0.901 -28.533 11.164 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.496 -31.517 13.277 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.747 -31.270 11.616 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.785 -30.994 12.293 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.674 -29.491 12.918 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.092 -29.206 13.617 1.00 0.00 H new ATOM 8 N SER A 2 -1.270 -27.959 11.021 1.00 0.00 N ATOM 9 CA SER A 2 -1.068 -27.048 9.900 1.00 0.00 C ATOM 10 C SER A 2 -1.621 -25.662 10.220 1.00 0.00 C ATOM 11 O SER A 2 -2.796 -25.381 9.985 1.00 0.00 O ATOM 12 CB SER A 2 -1.740 -27.599 8.641 1.00 0.00 C ATOM 13 OG SER A 2 -0.932 -28.587 8.023 1.00 0.00 O ATOM 0 H SER A 2 -2.236 -28.027 11.340 1.00 0.00 H new ATOM 0 HA SER A 2 0.004 -26.961 9.723 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.709 -28.026 8.899 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.927 -26.786 7.939 1.00 0.00 H new ATOM 0 HG SER A 2 -1.384 -28.925 7.222 1.00 0.00 H new ATOM 19 N SER A 3 -0.765 -24.800 10.758 1.00 0.00 N ATOM 20 CA SER A 3 -1.167 -23.444 11.114 1.00 0.00 C ATOM 21 C SER A 3 -1.300 -22.572 9.869 1.00 0.00 C ATOM 22 O SER A 3 -0.324 -21.989 9.399 1.00 0.00 O ATOM 23 CB SER A 3 -0.153 -22.826 12.078 1.00 0.00 C ATOM 24 OG SER A 3 -0.624 -21.591 12.590 1.00 0.00 O ATOM 0 H SER A 3 0.212 -25.016 10.957 1.00 0.00 H new ATOM 0 HA SER A 3 -2.139 -23.496 11.605 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.038 -23.515 12.901 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.796 -22.672 11.564 1.00 0.00 H new ATOM 0 HG SER A 3 0.041 -21.217 13.205 1.00 0.00 H new ATOM 30 N GLY A 4 -2.517 -22.489 9.340 1.00 0.00 N ATOM 31 CA GLY A 4 -2.757 -21.687 8.154 1.00 0.00 C ATOM 32 C GLY A 4 -2.850 -20.206 8.465 1.00 0.00 C ATOM 33 O GLY A 4 -1.854 -19.486 8.394 1.00 0.00 O ATOM 0 H GLY A 4 -3.341 -22.962 9.711 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.953 -21.855 7.437 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.682 -22.014 7.679 1.00 0.00 H new ATOM 37 N SER A 5 -4.050 -19.750 8.809 1.00 0.00 N ATOM 38 CA SER A 5 -4.271 -18.344 9.127 1.00 0.00 C ATOM 39 C SER A 5 -5.653 -18.136 9.738 1.00 0.00 C ATOM 40 O SER A 5 -6.602 -18.848 9.411 1.00 0.00 O ATOM 41 CB SER A 5 -4.122 -17.486 7.869 1.00 0.00 C ATOM 42 OG SER A 5 -4.064 -16.108 8.195 1.00 0.00 O ATOM 0 H SER A 5 -4.884 -20.333 8.875 1.00 0.00 H new ATOM 0 HA SER A 5 -3.521 -18.039 9.857 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.218 -17.774 7.333 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.962 -17.669 7.199 1.00 0.00 H new ATOM 0 HG SER A 5 -3.967 -15.581 7.374 1.00 0.00 H new ATOM 48 N SER A 6 -5.758 -17.153 10.627 1.00 0.00 N ATOM 49 CA SER A 6 -7.023 -16.852 11.287 1.00 0.00 C ATOM 50 C SER A 6 -8.002 -16.200 10.315 1.00 0.00 C ATOM 51 O SER A 6 -7.646 -15.276 9.585 1.00 0.00 O ATOM 52 CB SER A 6 -6.789 -15.933 12.487 1.00 0.00 C ATOM 53 OG SER A 6 -5.876 -16.511 13.403 1.00 0.00 O ATOM 0 H SER A 6 -4.983 -16.552 10.907 1.00 0.00 H new ATOM 0 HA SER A 6 -7.455 -17.790 11.635 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.405 -14.972 12.144 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.737 -15.737 12.989 1.00 0.00 H new ATOM 0 HG SER A 6 -5.743 -15.903 14.160 1.00 0.00 H new ATOM 59 N GLY A 7 -9.238 -16.689 10.313 1.00 0.00 N ATOM 60 CA GLY A 7 -10.250 -16.143 9.427 1.00 0.00 C ATOM 61 C GLY A 7 -9.781 -16.068 7.988 1.00 0.00 C ATOM 62 O GLY A 7 -8.809 -16.722 7.607 1.00 0.00 O ATOM 0 H GLY A 7 -9.557 -17.453 10.909 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.147 -16.759 9.482 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.527 -15.146 9.768 1.00 0.00 H new ATOM 66 N THR A 8 -10.474 -15.268 7.182 1.00 0.00 N ATOM 67 CA THR A 8 -10.125 -15.111 5.776 1.00 0.00 C ATOM 68 C THR A 8 -9.627 -13.700 5.487 1.00 0.00 C ATOM 69 O THR A 8 -9.931 -12.761 6.222 1.00 0.00 O ATOM 70 CB THR A 8 -11.326 -15.417 4.862 1.00 0.00 C ATOM 71 OG1 THR A 8 -12.390 -14.497 5.127 1.00 0.00 O ATOM 72 CG2 THR A 8 -11.817 -16.842 5.072 1.00 0.00 C ATOM 0 H THR A 8 -11.280 -14.719 7.480 1.00 0.00 H new ATOM 0 HA THR A 8 -9.328 -15.824 5.567 1.00 0.00 H new ATOM 0 HB THR A 8 -11.003 -15.310 3.827 1.00 0.00 H new ATOM 0 HG1 THR A 8 -13.149 -14.697 4.541 1.00 0.00 H new ATOM 0 HG21 THR A 8 -12.666 -17.035 4.416 1.00 0.00 H new ATOM 0 HG22 THR A 8 -11.013 -17.541 4.841 1.00 0.00 H new ATOM 0 HG23 THR A 8 -12.124 -16.972 6.110 1.00 0.00 H new ATOM 80 N GLY A 9 -8.861 -13.556 4.410 1.00 0.00 N ATOM 81 CA GLY A 9 -8.334 -12.255 4.043 1.00 0.00 C ATOM 82 C GLY A 9 -7.811 -12.221 2.620 1.00 0.00 C ATOM 83 O GLY A 9 -8.444 -11.651 1.733 1.00 0.00 O ATOM 0 H GLY A 9 -8.596 -14.317 3.785 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.116 -11.504 4.157 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.531 -11.985 4.729 1.00 0.00 H new ATOM 87 N GLU A 10 -6.651 -12.834 2.403 1.00 0.00 N ATOM 88 CA GLU A 10 -6.043 -12.869 1.079 1.00 0.00 C ATOM 89 C GLU A 10 -6.209 -11.528 0.368 1.00 0.00 C ATOM 90 O GLU A 10 -6.539 -11.477 -0.817 1.00 0.00 O ATOM 91 CB GLU A 10 -6.664 -13.985 0.237 1.00 0.00 C ATOM 92 CG GLU A 10 -5.837 -14.362 -0.980 1.00 0.00 C ATOM 93 CD GLU A 10 -6.663 -15.028 -2.064 1.00 0.00 C ATOM 94 OE1 GLU A 10 -7.428 -14.317 -2.748 1.00 0.00 O ATOM 95 OE2 GLU A 10 -6.544 -16.260 -2.227 1.00 0.00 O ATOM 0 H GLU A 10 -6.115 -13.312 3.127 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.978 -13.066 1.202 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.799 -14.868 0.862 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.655 -13.672 -0.091 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.366 -13.467 -1.386 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.035 -15.034 -0.675 1.00 0.00 H new ATOM 102 N LYS A 11 -5.978 -10.444 1.101 1.00 0.00 N ATOM 103 CA LYS A 11 -6.100 -9.103 0.543 1.00 0.00 C ATOM 104 C LYS A 11 -5.355 -8.995 -0.784 1.00 0.00 C ATOM 105 O LYS A 11 -4.256 -9.525 -0.951 1.00 0.00 O ATOM 106 CB LYS A 11 -5.558 -8.066 1.530 1.00 0.00 C ATOM 107 CG LYS A 11 -6.610 -7.525 2.482 1.00 0.00 C ATOM 108 CD LYS A 11 -7.181 -8.622 3.365 1.00 0.00 C ATOM 109 CE LYS A 11 -6.280 -8.904 4.558 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.574 -7.997 5.701 1.00 0.00 N ATOM 0 H LYS A 11 -5.705 -10.468 2.084 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.157 -8.907 0.363 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.752 -8.515 2.110 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.125 -7.237 0.971 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.171 -6.746 3.106 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.414 -7.061 1.911 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.170 -8.329 3.716 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.307 -9.533 2.780 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.409 -9.939 4.874 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.238 -8.788 4.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.939 -8.221 6.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.427 -7.010 5.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.561 -8.125 6.001 1.00 0.00 H new ATOM 124 N PRO A 12 -5.965 -8.293 -1.750 1.00 0.00 N ATOM 125 CA PRO A 12 -5.376 -8.098 -3.078 1.00 0.00 C ATOM 126 C PRO A 12 -4.159 -7.180 -3.044 1.00 0.00 C ATOM 127 O PRO A 12 -3.215 -7.354 -3.815 1.00 0.00 O ATOM 128 CB PRO A 12 -6.510 -7.451 -3.878 1.00 0.00 C ATOM 129 CG PRO A 12 -7.359 -6.779 -2.855 1.00 0.00 C ATOM 130 CD PRO A 12 -7.276 -7.634 -1.621 1.00 0.00 C ATOM 0 HA PRO A 12 -5.015 -9.034 -3.504 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.124 -6.736 -4.604 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.077 -8.197 -4.435 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.002 -5.769 -2.654 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.389 -6.691 -3.200 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.337 -7.035 -0.712 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.088 -8.360 -1.580 1.00 0.00 H new ATOM 138 N PHE A 13 -4.186 -6.203 -2.143 1.00 0.00 N ATOM 139 CA PHE A 13 -3.084 -5.257 -2.008 1.00 0.00 C ATOM 140 C PHE A 13 -2.079 -5.738 -0.965 1.00 0.00 C ATOM 141 O PHE A 13 -2.443 -6.029 0.173 1.00 0.00 O ATOM 142 CB PHE A 13 -3.615 -3.875 -1.623 1.00 0.00 C ATOM 143 CG PHE A 13 -4.735 -3.397 -2.501 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.053 -3.686 -2.184 1.00 0.00 C ATOM 145 CD2 PHE A 13 -4.471 -2.657 -3.642 1.00 0.00 C ATOM 146 CE1 PHE A 13 -7.086 -3.248 -2.991 1.00 0.00 C ATOM 147 CE2 PHE A 13 -5.500 -2.215 -4.453 1.00 0.00 C ATOM 148 CZ PHE A 13 -6.809 -2.511 -4.126 1.00 0.00 C ATOM 0 H PHE A 13 -4.959 -6.046 -1.496 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.577 -5.188 -2.970 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.961 -3.902 -0.590 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.797 -3.155 -1.667 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.275 -4.260 -1.296 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.449 -2.423 -3.901 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.109 -3.482 -2.734 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.281 -1.640 -5.340 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.615 -2.167 -4.757 1.00 0.00 H new ATOM 158 N GLU A 14 -0.813 -5.818 -1.364 1.00 0.00 N ATOM 159 CA GLU A 14 0.244 -6.265 -0.465 1.00 0.00 C ATOM 160 C GLU A 14 1.511 -5.438 -0.662 1.00 0.00 C ATOM 161 O GLU A 14 1.988 -5.269 -1.785 1.00 0.00 O ATOM 162 CB GLU A 14 0.547 -7.747 -0.694 1.00 0.00 C ATOM 163 CG GLU A 14 1.401 -8.369 0.397 1.00 0.00 C ATOM 164 CD GLU A 14 1.470 -9.881 0.294 1.00 0.00 C ATOM 165 OE1 GLU A 14 0.406 -10.513 0.127 1.00 0.00 O ATOM 166 OE2 GLU A 14 2.588 -10.431 0.379 1.00 0.00 O ATOM 0 H GLU A 14 -0.495 -5.579 -2.303 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.103 -6.128 0.559 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.393 -8.295 -0.765 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.055 -7.862 -1.651 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.409 -7.959 0.342 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.997 -8.093 1.371 1.00 0.00 H new ATOM 173 N CYS A 15 2.053 -4.925 0.438 1.00 0.00 N ATOM 174 CA CYS A 15 3.264 -4.115 0.388 1.00 0.00 C ATOM 175 C CYS A 15 4.377 -4.846 -0.358 1.00 0.00 C ATOM 176 O CYS A 15 4.182 -5.957 -0.851 1.00 0.00 O ATOM 177 CB CYS A 15 3.728 -3.766 1.803 1.00 0.00 C ATOM 178 SG CYS A 15 4.600 -2.172 1.928 1.00 0.00 S ATOM 0 H CYS A 15 1.672 -5.056 1.375 1.00 0.00 H new ATOM 0 HA CYS A 15 3.034 -3.195 -0.149 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.861 -3.746 2.464 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.386 -4.557 2.164 1.00 0.00 H new ATOM 183 N SER A 16 5.543 -4.214 -0.437 1.00 0.00 N ATOM 184 CA SER A 16 6.686 -4.802 -1.125 1.00 0.00 C ATOM 185 C SER A 16 7.882 -4.924 -0.186 1.00 0.00 C ATOM 186 O SER A 16 8.710 -5.823 -0.332 1.00 0.00 O ATOM 187 CB SER A 16 7.064 -3.957 -2.344 1.00 0.00 C ATOM 188 OG SER A 16 6.107 -4.099 -3.379 1.00 0.00 O ATOM 0 H SER A 16 5.721 -3.295 -0.033 1.00 0.00 H new ATOM 0 HA SER A 16 6.404 -5.801 -1.457 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.139 -2.909 -2.055 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.046 -4.258 -2.709 1.00 0.00 H new ATOM 0 HG SER A 16 6.370 -3.548 -4.146 1.00 0.00 H new ATOM 194 N GLU A 17 7.965 -4.013 0.778 1.00 0.00 N ATOM 195 CA GLU A 17 9.060 -4.018 1.741 1.00 0.00 C ATOM 196 C GLU A 17 8.724 -4.895 2.943 1.00 0.00 C ATOM 197 O GLU A 17 9.431 -5.858 3.241 1.00 0.00 O ATOM 198 CB GLU A 17 9.366 -2.592 2.206 1.00 0.00 C ATOM 199 CG GLU A 17 10.191 -1.792 1.212 1.00 0.00 C ATOM 200 CD GLU A 17 11.485 -2.487 0.834 1.00 0.00 C ATOM 201 OE1 GLU A 17 12.405 -2.529 1.677 1.00 0.00 O ATOM 202 OE2 GLU A 17 11.576 -2.989 -0.306 1.00 0.00 O ATOM 0 H GLU A 17 7.288 -3.262 0.913 1.00 0.00 H new ATOM 0 HA GLU A 17 9.941 -4.429 1.248 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.427 -2.069 2.390 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.899 -2.635 3.156 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.600 -1.618 0.313 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.419 -0.815 1.638 1.00 0.00 H new ATOM 209 N CYS A 18 7.639 -4.556 3.631 1.00 0.00 N ATOM 210 CA CYS A 18 7.207 -5.310 4.801 1.00 0.00 C ATOM 211 C CYS A 18 6.238 -6.421 4.405 1.00 0.00 C ATOM 212 O CYS A 18 5.927 -7.301 5.207 1.00 0.00 O ATOM 213 CB CYS A 18 6.545 -4.379 5.819 1.00 0.00 C ATOM 214 SG CYS A 18 4.908 -3.764 5.309 1.00 0.00 S ATOM 0 H CYS A 18 7.042 -3.762 3.398 1.00 0.00 H new ATOM 0 HA CYS A 18 8.088 -5.765 5.254 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.444 -4.908 6.767 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.202 -3.528 5.998 1.00 0.00 H new ATOM 219 N GLN A 19 5.766 -6.372 3.164 1.00 0.00 N ATOM 220 CA GLN A 19 4.832 -7.373 2.662 1.00 0.00 C ATOM 221 C GLN A 19 3.581 -7.435 3.532 1.00 0.00 C ATOM 222 O GLN A 19 3.131 -8.515 3.915 1.00 0.00 O ATOM 223 CB GLN A 19 5.503 -8.747 2.613 1.00 0.00 C ATOM 224 CG GLN A 19 6.754 -8.783 1.751 1.00 0.00 C ATOM 225 CD GLN A 19 6.449 -9.056 0.291 1.00 0.00 C ATOM 226 OE1 GLN A 19 6.022 -10.152 -0.072 1.00 0.00 O ATOM 227 NE2 GLN A 19 6.667 -8.057 -0.556 1.00 0.00 N ATOM 0 H GLN A 19 6.015 -5.650 2.488 1.00 0.00 H new ATOM 0 HA GLN A 19 4.536 -7.085 1.653 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.762 -9.052 3.627 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.789 -9.477 2.233 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.277 -7.831 1.837 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.428 -9.552 2.127 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.022 -7.165 -0.212 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.480 -8.182 -1.551 1.00 0.00 H new ATOM 236 N LYS A 20 3.024 -6.270 3.842 1.00 0.00 N ATOM 237 CA LYS A 20 1.824 -6.190 4.667 1.00 0.00 C ATOM 238 C LYS A 20 0.566 -6.255 3.806 1.00 0.00 C ATOM 239 O LYS A 20 0.594 -5.915 2.623 1.00 0.00 O ATOM 240 CB LYS A 20 1.827 -4.898 5.486 1.00 0.00 C ATOM 241 CG LYS A 20 0.602 -4.732 6.368 1.00 0.00 C ATOM 242 CD LYS A 20 0.913 -3.910 7.607 1.00 0.00 C ATOM 243 CE LYS A 20 1.724 -4.709 8.616 1.00 0.00 C ATOM 244 NZ LYS A 20 0.851 -5.444 9.572 1.00 0.00 N ATOM 0 H LYS A 20 3.384 -5.367 3.534 1.00 0.00 H new ATOM 0 HA LYS A 20 1.824 -7.043 5.346 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.720 -4.877 6.111 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.893 -4.048 4.807 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.193 -4.249 5.800 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.231 -5.713 6.665 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.465 -3.015 7.322 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.017 -3.578 8.068 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.363 -5.418 8.089 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.381 -4.037 9.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.441 -5.976 10.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.259 -4.766 10.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.241 -6.104 9.048 1.00 0.00 H new ATOM 258 N ALA A 21 -0.535 -6.692 4.407 1.00 0.00 N ATOM 259 CA ALA A 21 -1.803 -6.798 3.695 1.00 0.00 C ATOM 260 C ALA A 21 -2.640 -5.536 3.876 1.00 0.00 C ATOM 261 O ALA A 21 -2.585 -4.886 4.920 1.00 0.00 O ATOM 262 CB ALA A 21 -2.576 -8.019 4.172 1.00 0.00 C ATOM 0 H ALA A 21 -0.575 -6.978 5.385 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.587 -6.911 2.633 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.520 -8.086 3.632 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.988 -8.918 3.986 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.774 -7.930 5.240 1.00 0.00 H new ATOM 268 N PHE A 22 -3.415 -5.195 2.851 1.00 0.00 N ATOM 269 CA PHE A 22 -4.263 -4.009 2.896 1.00 0.00 C ATOM 270 C PHE A 22 -5.604 -4.274 2.219 1.00 0.00 C ATOM 271 O PHE A 22 -5.717 -5.150 1.363 1.00 0.00 O ATOM 272 CB PHE A 22 -3.562 -2.829 2.220 1.00 0.00 C ATOM 273 CG PHE A 22 -2.515 -2.181 3.080 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.847 -1.143 3.936 1.00 0.00 C ATOM 275 CD2 PHE A 22 -1.198 -2.609 3.032 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.886 -0.545 4.729 1.00 0.00 C ATOM 277 CE2 PHE A 22 -0.232 -2.016 3.823 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.576 -0.981 4.672 1.00 0.00 C ATOM 0 H PHE A 22 -3.473 -5.723 1.980 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.446 -3.763 3.942 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.099 -3.173 1.295 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.308 -2.083 1.945 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.869 -0.797 3.984 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.923 -3.416 2.369 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.159 0.262 5.393 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.790 -2.361 3.778 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.177 -0.514 5.289 1.00 0.00 H new ATOM 288 N ASN A 23 -6.619 -3.509 2.610 1.00 0.00 N ATOM 289 CA ASN A 23 -7.954 -3.662 2.043 1.00 0.00 C ATOM 290 C ASN A 23 -8.146 -2.731 0.849 1.00 0.00 C ATOM 291 O ASN A 23 -8.582 -3.158 -0.221 1.00 0.00 O ATOM 292 CB ASN A 23 -9.018 -3.375 3.104 1.00 0.00 C ATOM 293 CG ASN A 23 -8.570 -2.324 4.102 1.00 0.00 C ATOM 294 OD1 ASN A 23 -7.807 -2.613 5.024 1.00 0.00 O ATOM 295 ND2 ASN A 23 -9.044 -1.097 3.922 1.00 0.00 N ATOM 0 H ASN A 23 -6.542 -2.778 3.317 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.061 -4.691 1.701 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.934 -3.042 2.616 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.257 -4.297 3.634 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.778 -0.349 4.562 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -9.674 -0.903 3.144 1.00 0.00 H new ATOM 302 N THR A 24 -7.818 -1.457 1.039 1.00 0.00 N ATOM 303 CA THR A 24 -7.956 -0.466 -0.020 1.00 0.00 C ATOM 304 C THR A 24 -6.593 -0.034 -0.549 1.00 0.00 C ATOM 305 O THR A 24 -5.639 0.118 0.214 1.00 0.00 O ATOM 306 CB THR A 24 -8.721 0.778 0.470 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.118 1.285 1.665 1.00 0.00 O ATOM 308 CG2 THR A 24 -10.182 0.445 0.734 1.00 0.00 C ATOM 0 H THR A 24 -7.455 -1.087 1.917 1.00 0.00 H new ATOM 0 HA THR A 24 -8.522 -0.938 -0.823 1.00 0.00 H new ATOM 0 HB THR A 24 -8.673 1.538 -0.310 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.609 2.077 1.969 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.702 1.339 1.079 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.646 0.087 -0.185 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.246 -0.330 1.498 1.00 0.00 H new ATOM 316 N LYS A 25 -6.507 0.162 -1.860 1.00 0.00 N ATOM 317 CA LYS A 25 -5.261 0.579 -2.492 1.00 0.00 C ATOM 318 C LYS A 25 -4.752 1.882 -1.885 1.00 0.00 C ATOM 319 O LYS A 25 -3.582 1.992 -1.518 1.00 0.00 O ATOM 320 CB LYS A 25 -5.462 0.751 -4.000 1.00 0.00 C ATOM 321 CG LYS A 25 -4.196 0.535 -4.811 1.00 0.00 C ATOM 322 CD LYS A 25 -3.437 1.835 -5.016 1.00 0.00 C ATOM 323 CE LYS A 25 -3.882 2.546 -6.285 1.00 0.00 C ATOM 324 NZ LYS A 25 -2.776 3.334 -6.897 1.00 0.00 N ATOM 0 H LYS A 25 -7.286 0.039 -2.506 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.517 -0.198 -2.317 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.225 0.050 -4.339 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.842 1.754 -4.195 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.555 -0.185 -4.302 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.452 0.105 -5.780 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.594 2.488 -4.158 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.368 1.629 -5.069 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.246 1.812 -7.004 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.717 3.209 -6.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.799 3.220 -7.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.892 4.339 -6.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.864 2.993 -6.532 1.00 0.00 H new ATOM 338 N SER A 26 -5.639 2.867 -1.779 1.00 0.00 N ATOM 339 CA SER A 26 -5.278 4.163 -1.218 1.00 0.00 C ATOM 340 C SER A 26 -4.543 3.996 0.109 1.00 0.00 C ATOM 341 O SER A 26 -3.487 4.589 0.325 1.00 0.00 O ATOM 342 CB SER A 26 -6.528 5.021 -1.017 1.00 0.00 C ATOM 343 OG SER A 26 -7.059 5.449 -2.259 1.00 0.00 O ATOM 0 H SER A 26 -6.612 2.792 -2.074 1.00 0.00 H new ATOM 0 HA SER A 26 -4.612 4.663 -1.921 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.281 4.450 -0.474 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.282 5.889 -0.405 1.00 0.00 H new ATOM 0 HG SER A 26 -7.858 5.994 -2.103 1.00 0.00 H new ATOM 349 N ASN A 27 -5.111 3.183 0.994 1.00 0.00 N ATOM 350 CA ASN A 27 -4.512 2.936 2.300 1.00 0.00 C ATOM 351 C ASN A 27 -3.080 2.430 2.155 1.00 0.00 C ATOM 352 O ASN A 27 -2.168 2.908 2.831 1.00 0.00 O ATOM 353 CB ASN A 27 -5.346 1.922 3.084 1.00 0.00 C ATOM 354 CG ASN A 27 -6.587 2.544 3.696 1.00 0.00 C ATOM 355 OD1 ASN A 27 -6.961 3.668 3.361 1.00 0.00 O ATOM 356 ND2 ASN A 27 -7.232 1.813 4.598 1.00 0.00 N ATOM 0 H ASN A 27 -5.985 2.684 0.830 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.492 3.879 2.846 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.640 1.108 2.422 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.734 1.486 3.874 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.074 2.179 5.043 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.886 0.886 4.845 1.00 0.00 H new ATOM 363 N LEU A 28 -2.889 1.460 1.267 1.00 0.00 N ATOM 364 CA LEU A 28 -1.568 0.887 1.032 1.00 0.00 C ATOM 365 C LEU A 28 -0.555 1.977 0.695 1.00 0.00 C ATOM 366 O LEU A 28 0.488 2.089 1.339 1.00 0.00 O ATOM 367 CB LEU A 28 -1.629 -0.137 -0.103 1.00 0.00 C ATOM 368 CG LEU A 28 -0.289 -0.527 -0.728 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.605 -1.199 0.303 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.505 -1.440 -1.926 1.00 0.00 C ATOM 0 H LEU A 28 -3.632 1.054 0.698 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.247 0.388 1.946 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.107 -1.040 0.275 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.272 0.259 -0.889 1.00 0.00 H new ATOM 0 HG LEU A 28 0.207 0.380 -1.073 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.554 -1.470 -0.160 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.787 -0.512 1.130 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.115 -2.097 0.679 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.459 -1.707 -2.358 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.022 -2.344 -1.606 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.107 -0.923 -2.674 1.00 0.00 H new ATOM 382 N ILE A 29 -0.870 2.778 -0.318 1.00 0.00 N ATOM 383 CA ILE A 29 0.011 3.861 -0.737 1.00 0.00 C ATOM 384 C ILE A 29 0.427 4.723 0.450 1.00 0.00 C ATOM 385 O ILE A 29 1.613 4.972 0.665 1.00 0.00 O ATOM 386 CB ILE A 29 -0.661 4.755 -1.797 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.003 3.936 -3.043 1.00 0.00 C ATOM 388 CG2 ILE A 29 0.246 5.923 -2.155 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.059 4.577 -3.916 1.00 0.00 C ATOM 0 H ILE A 29 -1.728 2.697 -0.863 1.00 0.00 H new ATOM 0 HA ILE A 29 0.896 3.397 -1.173 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.587 5.153 -1.383 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.097 3.789 -3.631 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.347 2.949 -2.736 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.242 6.546 -2.905 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.444 6.517 -1.263 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.187 5.544 -2.554 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.251 3.942 -4.781 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.979 4.699 -3.344 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.709 5.553 -4.253 1.00 0.00 H new ATOM 401 N VAL A 30 -0.558 5.175 1.220 1.00 0.00 N ATOM 402 CA VAL A 30 -0.295 6.007 2.388 1.00 0.00 C ATOM 403 C VAL A 30 0.672 5.320 3.345 1.00 0.00 C ATOM 404 O VAL A 30 1.283 5.966 4.197 1.00 0.00 O ATOM 405 CB VAL A 30 -1.595 6.342 3.142 1.00 0.00 C ATOM 406 CG1 VAL A 30 -1.358 7.462 4.144 1.00 0.00 C ATOM 407 CG2 VAL A 30 -2.698 6.716 2.163 1.00 0.00 C ATOM 0 H VAL A 30 -1.545 4.979 1.056 1.00 0.00 H new ATOM 0 HA VAL A 30 0.154 6.931 2.024 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.914 5.456 3.692 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.288 7.685 4.667 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.602 7.151 4.865 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.014 8.353 3.619 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.609 6.950 2.714 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.391 7.587 1.584 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.885 5.880 1.489 1.00 0.00 H new ATOM 417 N HIS A 31 0.808 4.006 3.199 1.00 0.00 N ATOM 418 CA HIS A 31 1.703 3.231 4.050 1.00 0.00 C ATOM 419 C HIS A 31 3.072 3.069 3.395 1.00 0.00 C ATOM 420 O HIS A 31 4.103 3.181 4.057 1.00 0.00 O ATOM 421 CB HIS A 31 1.100 1.857 4.343 1.00 0.00 C ATOM 422 CG HIS A 31 2.092 0.867 4.871 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.449 0.796 6.201 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.802 -0.097 4.241 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.338 -0.168 6.366 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.569 -0.726 5.191 1.00 0.00 N ATOM 0 H HIS A 31 0.310 3.456 2.499 1.00 0.00 H new ATOM 0 HA HIS A 31 1.830 3.772 4.988 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.293 1.971 5.066 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.656 1.462 3.429 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.084 1.394 6.942 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.771 -0.329 3.187 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.797 -0.451 7.302 1.00 0.00 H new ATOM 434 N GLN A 32 3.071 2.804 2.093 1.00 0.00 N ATOM 435 CA GLN A 32 4.313 2.626 1.350 1.00 0.00 C ATOM 436 C GLN A 32 5.273 3.782 1.608 1.00 0.00 C ATOM 437 O GLN A 32 6.480 3.581 1.744 1.00 0.00 O ATOM 438 CB GLN A 32 4.024 2.513 -0.148 1.00 0.00 C ATOM 439 CG GLN A 32 3.599 1.119 -0.582 1.00 0.00 C ATOM 440 CD GLN A 32 3.125 1.076 -2.021 1.00 0.00 C ATOM 441 OE1 GLN A 32 2.978 2.111 -2.670 1.00 0.00 O ATOM 442 NE2 GLN A 32 2.882 -0.127 -2.529 1.00 0.00 N ATOM 0 H GLN A 32 2.225 2.708 1.531 1.00 0.00 H new ATOM 0 HA GLN A 32 4.783 1.704 1.693 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.240 3.222 -0.413 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.916 2.802 -0.704 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.437 0.433 -0.459 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.800 0.767 0.071 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.017 -0.960 -1.955 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.560 -0.218 -3.493 1.00 0.00 H new ATOM 451 N ARG A 33 4.729 4.993 1.675 1.00 0.00 N ATOM 452 CA ARG A 33 5.538 6.182 1.916 1.00 0.00 C ATOM 453 C ARG A 33 6.600 5.911 2.977 1.00 0.00 C ATOM 454 O ARG A 33 7.759 6.300 2.826 1.00 0.00 O ATOM 455 CB ARG A 33 4.650 7.348 2.354 1.00 0.00 C ATOM 456 CG ARG A 33 3.867 7.073 3.627 1.00 0.00 C ATOM 457 CD ARG A 33 2.823 8.149 3.882 1.00 0.00 C ATOM 458 NE ARG A 33 2.435 8.212 5.289 1.00 0.00 N ATOM 459 CZ ARG A 33 3.114 8.888 6.209 1.00 0.00 C ATOM 460 NH1 ARG A 33 4.209 9.555 5.872 1.00 0.00 N ATOM 461 NH2 ARG A 33 2.697 8.898 7.468 1.00 0.00 N ATOM 0 H ARG A 33 3.732 5.177 1.566 1.00 0.00 H new ATOM 0 HA ARG A 33 6.039 6.445 0.984 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.272 8.231 2.504 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.951 7.583 1.551 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.379 6.101 3.553 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.552 7.022 4.473 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.216 9.117 3.571 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.942 7.951 3.271 1.00 0.00 H new ATOM 0 HE ARG A 33 1.597 7.709 5.581 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.532 9.550 4.904 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.729 10.073 6.580 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.854 8.386 7.730 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.219 9.417 8.174 1.00 0.00 H new ATOM 475 N THR A 34 6.198 5.241 4.053 1.00 0.00 N ATOM 476 CA THR A 34 7.114 4.919 5.140 1.00 0.00 C ATOM 477 C THR A 34 8.402 4.302 4.609 1.00 0.00 C ATOM 478 O THR A 34 9.496 4.624 5.076 1.00 0.00 O ATOM 479 CB THR A 34 6.470 3.948 6.148 1.00 0.00 C ATOM 480 OG1 THR A 34 6.237 2.680 5.526 1.00 0.00 O ATOM 481 CG2 THR A 34 5.159 4.508 6.677 1.00 0.00 C ATOM 0 H THR A 34 5.243 4.911 4.195 1.00 0.00 H new ATOM 0 HA THR A 34 7.345 5.856 5.646 1.00 0.00 H new ATOM 0 HB THR A 34 7.156 3.821 6.985 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.568 2.781 4.817 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.723 3.805 7.387 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.345 5.459 7.176 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.468 4.662 5.848 1.00 0.00 H new ATOM 489 N HIS A 35 8.268 3.413 3.629 1.00 0.00 N ATOM 490 CA HIS A 35 9.423 2.751 3.033 1.00 0.00 C ATOM 491 C HIS A 35 10.194 3.711 2.132 1.00 0.00 C ATOM 492 O HIS A 35 11.338 4.066 2.419 1.00 0.00 O ATOM 493 CB HIS A 35 8.978 1.527 2.232 1.00 0.00 C ATOM 494 CG HIS A 35 8.297 0.483 3.062 1.00 0.00 C ATOM 495 ND1 HIS A 35 8.874 -0.087 4.177 1.00 0.00 N ATOM 496 CD2 HIS A 35 7.078 -0.092 2.935 1.00 0.00 C ATOM 497 CE1 HIS A 35 8.041 -0.969 4.699 1.00 0.00 C ATOM 498 NE2 HIS A 35 6.943 -0.991 3.964 1.00 0.00 N ATOM 0 H HIS A 35 7.371 3.135 3.231 1.00 0.00 H new ATOM 0 HA HIS A 35 10.082 2.428 3.839 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.301 1.848 1.440 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.848 1.084 1.748 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.800 0.137 4.542 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.348 0.117 2.167 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.226 -1.570 5.577 1.00 0.00 H new ATOM 506 N THR A 36 9.560 4.129 1.040 1.00 0.00 N ATOM 507 CA THR A 36 10.187 5.045 0.096 1.00 0.00 C ATOM 508 C THR A 36 9.593 6.444 0.212 1.00 0.00 C ATOM 509 O THR A 36 8.399 6.642 -0.009 1.00 0.00 O ATOM 510 CB THR A 36 10.031 4.551 -1.354 1.00 0.00 C ATOM 511 OG1 THR A 36 10.113 3.122 -1.397 1.00 0.00 O ATOM 512 CG2 THR A 36 11.105 5.153 -2.249 1.00 0.00 C ATOM 0 H THR A 36 8.613 3.847 0.788 1.00 0.00 H new ATOM 0 HA THR A 36 11.247 5.081 0.347 1.00 0.00 H new ATOM 0 HB THR A 36 9.055 4.869 -1.720 1.00 0.00 H new ATOM 0 HG1 THR A 36 10.011 2.816 -2.322 1.00 0.00 H new ATOM 0 HG21 THR A 36 10.975 4.790 -3.268 1.00 0.00 H new ATOM 0 HG22 THR A 36 11.021 6.240 -2.238 1.00 0.00 H new ATOM 0 HG23 THR A 36 12.089 4.861 -1.883 1.00 0.00 H new ATOM 520 N GLY A 37 10.435 7.413 0.558 1.00 0.00 N ATOM 521 CA GLY A 37 9.973 8.782 0.696 1.00 0.00 C ATOM 522 C GLY A 37 11.097 9.790 0.556 1.00 0.00 C ATOM 523 O GLY A 37 11.392 10.534 1.491 1.00 0.00 O ATOM 0 H GLY A 37 11.428 7.275 0.745 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.212 8.983 -0.058 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.497 8.905 1.669 1.00 0.00 H new ATOM 527 N GLU A 38 11.727 9.813 -0.615 1.00 0.00 N ATOM 528 CA GLU A 38 12.827 10.735 -0.872 1.00 0.00 C ATOM 529 C GLU A 38 12.338 12.181 -0.864 1.00 0.00 C ATOM 530 O GLU A 38 11.136 12.442 -0.912 1.00 0.00 O ATOM 531 CB GLU A 38 13.486 10.415 -2.215 1.00 0.00 C ATOM 532 CG GLU A 38 14.039 9.003 -2.301 1.00 0.00 C ATOM 533 CD GLU A 38 15.292 8.815 -1.468 1.00 0.00 C ATOM 534 OE1 GLU A 38 15.513 9.618 -0.537 1.00 0.00 O ATOM 535 OE2 GLU A 38 16.053 7.864 -1.747 1.00 0.00 O ATOM 0 H GLU A 38 11.494 9.204 -1.400 1.00 0.00 H new ATOM 0 HA GLU A 38 13.562 10.614 -0.077 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.756 10.559 -3.012 1.00 0.00 H new ATOM 0 HB3 GLU A 38 14.295 11.124 -2.391 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.277 8.298 -1.969 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.260 8.766 -3.342 1.00 0.00 H new ATOM 542 N LYS A 39 13.278 13.117 -0.803 1.00 0.00 N ATOM 543 CA LYS A 39 12.946 14.536 -0.790 1.00 0.00 C ATOM 544 C LYS A 39 12.296 14.956 -2.104 1.00 0.00 C ATOM 545 O LYS A 39 12.867 14.799 -3.184 1.00 0.00 O ATOM 546 CB LYS A 39 14.203 15.373 -0.540 1.00 0.00 C ATOM 547 CG LYS A 39 13.967 16.870 -0.644 1.00 0.00 C ATOM 548 CD LYS A 39 15.121 17.659 -0.048 1.00 0.00 C ATOM 549 CE LYS A 39 16.317 17.694 -0.987 1.00 0.00 C ATOM 550 NZ LYS A 39 17.597 17.878 -0.249 1.00 0.00 N ATOM 0 H LYS A 39 14.278 12.918 -0.762 1.00 0.00 H new ATOM 0 HA LYS A 39 12.235 14.709 0.018 1.00 0.00 H new ATOM 0 HB2 LYS A 39 14.591 15.143 0.452 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.971 15.084 -1.258 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.838 17.147 -1.690 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.042 17.130 -0.129 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.795 18.677 0.166 1.00 0.00 H new ATOM 0 HD3 LYS A 39 15.416 17.213 0.902 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.357 16.767 -1.558 1.00 0.00 H new ATOM 0 HE3 LYS A 39 16.192 18.505 -1.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 18.388 17.897 -0.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 17.569 18.775 0.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 17.730 17.091 0.418 1.00 0.00 H new ATOM 564 N PRO A 40 11.075 15.502 -2.014 1.00 0.00 N ATOM 565 CA PRO A 40 10.323 15.957 -3.187 1.00 0.00 C ATOM 566 C PRO A 40 10.938 17.198 -3.825 1.00 0.00 C ATOM 567 O PRO A 40 10.997 17.313 -5.049 1.00 0.00 O ATOM 568 CB PRO A 40 8.939 16.279 -2.618 1.00 0.00 C ATOM 569 CG PRO A 40 9.183 16.589 -1.181 1.00 0.00 C ATOM 570 CD PRO A 40 10.335 15.719 -0.760 1.00 0.00 C ATOM 0 HA PRO A 40 10.310 15.208 -3.978 1.00 0.00 H new ATOM 0 HB2 PRO A 40 8.486 17.125 -3.134 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.258 15.435 -2.731 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.420 17.644 -1.044 1.00 0.00 H new ATOM 0 HG3 PRO A 40 8.297 16.381 -0.581 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.954 16.208 -0.008 1.00 0.00 H new ATOM 0 HD3 PRO A 40 9.992 14.779 -0.328 1.00 0.00 H new ATOM 578 N SER A 41 11.395 18.123 -2.988 1.00 0.00 N ATOM 579 CA SER A 41 12.004 19.357 -3.471 1.00 0.00 C ATOM 580 C SER A 41 13.169 19.774 -2.579 1.00 0.00 C ATOM 581 O SER A 41 13.088 19.690 -1.354 1.00 0.00 O ATOM 582 CB SER A 41 10.962 20.477 -3.526 1.00 0.00 C ATOM 583 OG SER A 41 9.878 20.124 -4.368 1.00 0.00 O ATOM 0 H SER A 41 11.355 18.042 -1.972 1.00 0.00 H new ATOM 0 HA SER A 41 12.386 19.176 -4.476 1.00 0.00 H new ATOM 0 HB2 SER A 41 10.594 20.685 -2.521 1.00 0.00 H new ATOM 0 HB3 SER A 41 11.427 21.393 -3.891 1.00 0.00 H new ATOM 0 HG SER A 41 9.225 20.855 -4.385 1.00 0.00 H new ATOM 589 N GLY A 42 14.252 20.226 -3.203 1.00 0.00 N ATOM 590 CA GLY A 42 15.419 20.650 -2.451 1.00 0.00 C ATOM 591 C GLY A 42 15.624 22.151 -2.496 1.00 0.00 C ATOM 592 O GLY A 42 15.349 22.807 -3.501 1.00 0.00 O ATOM 0 H GLY A 42 14.342 20.306 -4.216 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.314 20.332 -1.414 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.304 20.153 -2.849 1.00 0.00 H new ATOM 596 N PRO A 43 16.117 22.718 -1.385 1.00 0.00 N ATOM 597 CA PRO A 43 16.368 24.158 -1.276 1.00 0.00 C ATOM 598 C PRO A 43 17.538 24.610 -2.144 1.00 0.00 C ATOM 599 O PRO A 43 17.574 25.748 -2.611 1.00 0.00 O ATOM 600 CB PRO A 43 16.697 24.350 0.207 1.00 0.00 C ATOM 601 CG PRO A 43 17.213 23.026 0.654 1.00 0.00 C ATOM 602 CD PRO A 43 16.468 21.997 -0.150 1.00 0.00 C ATOM 0 HA PRO A 43 15.517 24.747 -1.617 1.00 0.00 H new ATOM 0 HB2 PRO A 43 17.441 25.134 0.349 1.00 0.00 H new ATOM 0 HB3 PRO A 43 15.813 24.643 0.774 1.00 0.00 H new ATOM 0 HG2 PRO A 43 18.287 22.949 0.486 1.00 0.00 H new ATOM 0 HG3 PRO A 43 17.046 22.883 1.722 1.00 0.00 H new ATOM 0 HD2 PRO A 43 17.086 21.124 -0.357 1.00 0.00 H new ATOM 0 HD3 PRO A 43 15.581 21.643 0.374 1.00 0.00 H new ATOM 610 N SER A 44 18.494 23.710 -2.355 1.00 0.00 N ATOM 611 CA SER A 44 19.667 24.018 -3.164 1.00 0.00 C ATOM 612 C SER A 44 19.830 23.004 -4.293 1.00 0.00 C ATOM 613 O SER A 44 19.852 23.366 -5.469 1.00 0.00 O ATOM 614 CB SER A 44 20.924 24.034 -2.292 1.00 0.00 C ATOM 615 OG SER A 44 21.975 24.744 -2.925 1.00 0.00 O ATOM 0 H SER A 44 18.479 22.763 -1.977 1.00 0.00 H new ATOM 0 HA SER A 44 19.526 25.005 -3.604 1.00 0.00 H new ATOM 0 HB2 SER A 44 20.697 24.494 -1.330 1.00 0.00 H new ATOM 0 HB3 SER A 44 21.242 23.012 -2.089 1.00 0.00 H new ATOM 0 HG SER A 44 22.766 24.741 -2.347 1.00 0.00 H new ATOM 621 N SER A 45 19.944 21.732 -3.925 1.00 0.00 N ATOM 622 CA SER A 45 20.109 20.665 -4.905 1.00 0.00 C ATOM 623 C SER A 45 18.758 20.228 -5.465 1.00 0.00 C ATOM 624 O SER A 45 17.822 19.956 -4.715 1.00 0.00 O ATOM 625 CB SER A 45 20.822 19.469 -4.272 1.00 0.00 C ATOM 626 OG SER A 45 22.178 19.773 -3.993 1.00 0.00 O ATOM 0 H SER A 45 19.925 21.415 -2.956 1.00 0.00 H new ATOM 0 HA SER A 45 20.716 21.049 -5.725 1.00 0.00 H new ATOM 0 HB2 SER A 45 20.313 19.184 -3.351 1.00 0.00 H new ATOM 0 HB3 SER A 45 20.769 18.612 -4.944 1.00 0.00 H new ATOM 0 HG SER A 45 22.611 18.993 -3.587 1.00 0.00 H new ATOM 632 N GLY A 46 18.667 20.164 -6.790 1.00 0.00 N ATOM 633 CA GLY A 46 17.428 19.760 -7.429 1.00 0.00 C ATOM 634 C GLY A 46 17.643 18.702 -8.492 1.00 0.00 C ATOM 635 O GLY A 46 16.718 18.421 -9.253 1.00 0.00 O ATOM 0 H GLY A 46 19.428 20.385 -7.432 1.00 0.00 H new ATOM 0 HA2 GLY A 46 16.741 19.378 -6.674 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.954 20.632 -7.879 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 5.010 -1.736 4.142 1.00 0.00 ZN