USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 320 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 13 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 25 ASN : amide:sc= -0.776 X(o=-0.78,f=-0.61) 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 46:sc= 1.28 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+ -154:sc= -0.104 (180deg=-0.524) USER MOD Single : A 14 LYS NZ :NH3+ 161:sc= 0.864 (180deg=0.608) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.0489 X(o=-0.049,f=-0.2) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -2.39 K(o=-2.4,f=-12!) USER MOD Single : A 36 THR OG1 : rot 46:sc= 0.534 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 8.473 -16.829 14.985 1.00 0.00 N ATOM 2 CA GLY A 1 7.849 -18.133 15.118 1.00 0.00 C ATOM 3 C GLY A 1 6.340 -18.045 15.232 1.00 0.00 C ATOM 4 O GLY A 1 5.696 -17.313 14.480 1.00 0.00 O ATOM 0 H1 GLY A 1 9.504 -16.943 14.911 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.114 -16.358 14.130 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.248 -16.250 15.819 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.110 -18.747 14.256 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.248 -18.635 15.999 1.00 0.00 H new ATOM 8 N SER A 2 5.774 -18.794 16.173 1.00 0.00 N ATOM 9 CA SER A 2 4.331 -18.802 16.379 1.00 0.00 C ATOM 10 C SER A 2 3.840 -17.432 16.838 1.00 0.00 C ATOM 11 O SER A 2 4.415 -16.826 17.742 1.00 0.00 O ATOM 12 CB SER A 2 3.947 -19.865 17.410 1.00 0.00 C ATOM 13 OG SER A 2 4.282 -19.448 18.722 1.00 0.00 O ATOM 0 H SER A 2 6.293 -19.403 16.805 1.00 0.00 H new ATOM 0 HA SER A 2 3.855 -19.040 15.428 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.877 -20.064 17.350 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.458 -20.800 17.181 1.00 0.00 H new ATOM 0 HG SER A 2 4.025 -20.144 19.362 1.00 0.00 H new ATOM 19 N SER A 3 2.774 -16.951 16.207 1.00 0.00 N ATOM 20 CA SER A 3 2.207 -15.651 16.547 1.00 0.00 C ATOM 21 C SER A 3 0.894 -15.419 15.804 1.00 0.00 C ATOM 22 O SER A 3 0.859 -15.401 14.575 1.00 0.00 O ATOM 23 CB SER A 3 3.199 -14.535 16.213 1.00 0.00 C ATOM 24 OG SER A 3 4.066 -14.280 17.304 1.00 0.00 O ATOM 0 H SER A 3 2.286 -17.441 15.458 1.00 0.00 H new ATOM 0 HA SER A 3 2.005 -15.640 17.618 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.784 -14.815 15.337 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.655 -13.626 15.956 1.00 0.00 H new ATOM 0 HG SER A 3 4.394 -15.129 17.667 1.00 0.00 H new ATOM 30 N GLY A 4 -0.184 -15.244 16.562 1.00 0.00 N ATOM 31 CA GLY A 4 -1.485 -15.016 15.959 1.00 0.00 C ATOM 32 C GLY A 4 -1.645 -13.601 15.443 1.00 0.00 C ATOM 33 O GLY A 4 -2.231 -12.750 16.112 1.00 0.00 O ATOM 0 H GLY A 4 -0.180 -15.256 17.582 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.629 -15.717 15.137 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.264 -15.222 16.694 1.00 0.00 H new ATOM 37 N SER A 5 -1.120 -13.345 14.248 1.00 0.00 N ATOM 38 CA SER A 5 -1.203 -12.021 13.644 1.00 0.00 C ATOM 39 C SER A 5 -1.955 -12.074 12.318 1.00 0.00 C ATOM 40 O SER A 5 -1.657 -12.900 11.455 1.00 0.00 O ATOM 41 CB SER A 5 0.199 -11.449 13.425 1.00 0.00 C ATOM 42 OG SER A 5 0.959 -11.489 14.621 1.00 0.00 O ATOM 0 H SER A 5 -0.633 -14.038 13.680 1.00 0.00 H new ATOM 0 HA SER A 5 -1.751 -11.371 14.327 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.709 -12.017 12.647 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.124 -10.420 13.072 1.00 0.00 H new ATOM 0 HG SER A 5 1.851 -11.120 14.454 1.00 0.00 H new ATOM 48 N SER A 6 -2.934 -11.188 12.163 1.00 0.00 N ATOM 49 CA SER A 6 -3.733 -11.135 10.945 1.00 0.00 C ATOM 50 C SER A 6 -2.883 -10.692 9.757 1.00 0.00 C ATOM 51 O SER A 6 -2.683 -9.499 9.533 1.00 0.00 O ATOM 52 CB SER A 6 -4.915 -10.181 11.125 1.00 0.00 C ATOM 53 OG SER A 6 -6.015 -10.840 11.727 1.00 0.00 O ATOM 0 H SER A 6 -3.193 -10.497 12.867 1.00 0.00 H new ATOM 0 HA SER A 6 -4.112 -12.137 10.745 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.612 -9.334 11.741 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.213 -9.780 10.156 1.00 0.00 H new ATOM 0 HG SER A 6 -6.757 -10.208 11.833 1.00 0.00 H new ATOM 59 N GLY A 7 -2.386 -11.664 8.998 1.00 0.00 N ATOM 60 CA GLY A 7 -1.564 -11.356 7.843 1.00 0.00 C ATOM 61 C GLY A 7 -2.081 -12.004 6.574 1.00 0.00 C ATOM 62 O GLY A 7 -2.057 -11.397 5.502 1.00 0.00 O ATOM 0 H GLY A 7 -2.538 -12.659 9.163 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.526 -10.275 7.706 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.543 -11.690 8.028 1.00 0.00 H new ATOM 66 N THR A 8 -2.549 -13.243 6.692 1.00 0.00 N ATOM 67 CA THR A 8 -3.071 -13.975 5.545 1.00 0.00 C ATOM 68 C THR A 8 -3.829 -13.050 4.601 1.00 0.00 C ATOM 69 O THR A 8 -3.713 -13.161 3.381 1.00 0.00 O ATOM 70 CB THR A 8 -4.006 -15.117 5.986 1.00 0.00 C ATOM 71 OG1 THR A 8 -4.505 -15.813 4.839 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.169 -14.579 6.805 1.00 0.00 C ATOM 0 H THR A 8 -2.577 -13.760 7.571 1.00 0.00 H new ATOM 0 HA THR A 8 -2.213 -14.398 5.023 1.00 0.00 H new ATOM 0 HB THR A 8 -3.433 -15.806 6.607 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.097 -16.538 5.128 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.815 -15.404 7.105 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.787 -14.076 7.693 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.740 -13.871 6.205 1.00 0.00 H new ATOM 80 N GLY A 9 -4.606 -12.134 5.173 1.00 0.00 N ATOM 81 CA GLY A 9 -5.371 -11.202 4.366 1.00 0.00 C ATOM 82 C GLY A 9 -4.590 -10.693 3.170 1.00 0.00 C ATOM 83 O GLY A 9 -3.417 -10.341 3.292 1.00 0.00 O ATOM 0 H GLY A 9 -4.719 -12.021 6.180 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.283 -11.689 4.020 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.676 -10.357 4.983 1.00 0.00 H new ATOM 87 N GLU A 10 -5.242 -10.655 2.012 1.00 0.00 N ATOM 88 CA GLU A 10 -4.599 -10.188 0.790 1.00 0.00 C ATOM 89 C GLU A 10 -5.186 -8.852 0.343 1.00 0.00 C ATOM 90 O GLU A 10 -5.416 -8.627 -0.845 1.00 0.00 O ATOM 91 CB GLU A 10 -4.757 -11.224 -0.324 1.00 0.00 C ATOM 92 CG GLU A 10 -4.016 -12.524 -0.056 1.00 0.00 C ATOM 93 CD GLU A 10 -4.187 -13.534 -1.174 1.00 0.00 C ATOM 94 OE1 GLU A 10 -3.793 -13.224 -2.318 1.00 0.00 O ATOM 95 OE2 GLU A 10 -4.715 -14.633 -0.905 1.00 0.00 O ATOM 0 H GLU A 10 -6.214 -10.942 1.895 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.538 -10.048 0.999 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.817 -11.441 -0.459 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.397 -10.797 -1.260 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.955 -12.312 0.078 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.375 -12.957 0.878 1.00 0.00 H new ATOM 102 N LYS A 11 -5.427 -7.967 1.305 1.00 0.00 N ATOM 103 CA LYS A 11 -5.986 -6.652 1.013 1.00 0.00 C ATOM 104 C LYS A 11 -5.219 -5.973 -0.117 1.00 0.00 C ATOM 105 O LYS A 11 -4.021 -6.188 -0.303 1.00 0.00 O ATOM 106 CB LYS A 11 -5.955 -5.773 2.265 1.00 0.00 C ATOM 107 CG LYS A 11 -6.647 -6.398 3.465 1.00 0.00 C ATOM 108 CD LYS A 11 -8.142 -6.127 3.449 1.00 0.00 C ATOM 109 CE LYS A 11 -8.918 -7.245 4.130 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.817 -8.527 3.380 1.00 0.00 N ATOM 0 H LYS A 11 -5.244 -8.137 2.294 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.020 -6.787 0.696 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.918 -5.561 2.524 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.429 -4.818 2.040 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.471 -7.474 3.468 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.214 -6.001 4.383 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.347 -5.182 3.952 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.483 -6.021 2.419 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.539 -7.386 5.142 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.966 -6.958 4.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.652 -9.114 3.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.771 -8.330 2.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.958 -9.034 3.674 1.00 0.00 H new ATOM 124 N PRO A 12 -5.922 -5.132 -0.889 1.00 0.00 N ATOM 125 CA PRO A 12 -5.326 -4.403 -2.012 1.00 0.00 C ATOM 126 C PRO A 12 -4.354 -3.322 -1.552 1.00 0.00 C ATOM 127 O PRO A 12 -3.623 -2.746 -2.358 1.00 0.00 O ATOM 128 CB PRO A 12 -6.536 -3.773 -2.708 1.00 0.00 C ATOM 129 CG PRO A 12 -7.568 -3.654 -1.640 1.00 0.00 C ATOM 130 CD PRO A 12 -7.354 -4.828 -0.725 1.00 0.00 C ATOM 0 HA PRO A 12 -4.739 -5.057 -2.656 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.288 -2.799 -3.129 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.888 -4.395 -3.531 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.463 -2.713 -1.099 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.572 -3.668 -2.064 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.597 -4.581 0.309 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.979 -5.675 -1.006 1.00 0.00 H new ATOM 138 N TYR A 13 -4.351 -3.051 -0.251 1.00 0.00 N ATOM 139 CA TYR A 13 -3.470 -2.038 0.316 1.00 0.00 C ATOM 140 C TYR A 13 -2.461 -2.667 1.273 1.00 0.00 C ATOM 141 O TYR A 13 -2.772 -2.935 2.434 1.00 0.00 O ATOM 142 CB TYR A 13 -4.288 -0.972 1.048 1.00 0.00 C ATOM 143 CG TYR A 13 -5.241 -0.217 0.149 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.819 0.901 -0.560 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.562 -0.622 0.009 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.686 1.595 -1.382 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.436 0.065 -0.812 1.00 0.00 C ATOM 148 CZ TYR A 13 -6.993 1.172 -1.505 1.00 0.00 C ATOM 149 OH TYR A 13 -7.861 1.860 -2.323 1.00 0.00 O ATOM 0 H TYR A 13 -4.949 -3.519 0.430 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.924 -1.569 -0.502 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.856 -1.447 1.848 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.607 -0.263 1.519 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.796 1.233 -0.467 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.912 -1.488 0.551 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.342 2.463 -1.925 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.460 -0.263 -0.910 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.742 1.432 -2.299 1.00 0.00 H new ATOM 159 N LYS A 14 -1.251 -2.900 0.777 1.00 0.00 N ATOM 160 CA LYS A 14 -0.194 -3.495 1.586 1.00 0.00 C ATOM 161 C LYS A 14 1.057 -2.622 1.575 1.00 0.00 C ATOM 162 O LYS A 14 1.436 -2.075 0.539 1.00 0.00 O ATOM 163 CB LYS A 14 0.145 -4.895 1.069 1.00 0.00 C ATOM 164 CG LYS A 14 1.319 -5.540 1.785 1.00 0.00 C ATOM 165 CD LYS A 14 1.875 -6.715 0.997 1.00 0.00 C ATOM 166 CE LYS A 14 3.146 -7.259 1.632 1.00 0.00 C ATOM 167 NZ LYS A 14 2.866 -7.982 2.903 1.00 0.00 N ATOM 0 H LYS A 14 -0.978 -2.686 -0.182 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.555 -3.570 2.612 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.731 -5.535 1.176 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.368 -4.836 0.004 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.104 -4.800 1.939 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.003 -5.879 2.772 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.126 -7.506 0.943 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.083 -6.403 -0.026 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.642 -7.933 0.933 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.835 -6.437 1.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.670 -8.599 3.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.724 -7.294 3.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.008 -8.559 2.793 1.00 0.00 H new ATOM 181 N CYS A 15 1.695 -2.495 2.734 1.00 0.00 N ATOM 182 CA CYS A 15 2.903 -1.690 2.858 1.00 0.00 C ATOM 183 C CYS A 15 4.122 -2.456 2.353 1.00 0.00 C ATOM 184 O CYS A 15 4.342 -3.608 2.725 1.00 0.00 O ATOM 185 CB CYS A 15 3.116 -1.274 4.315 1.00 0.00 C ATOM 186 SG CYS A 15 4.523 -0.144 4.568 1.00 0.00 S ATOM 0 H CYS A 15 1.394 -2.940 3.601 1.00 0.00 H new ATOM 0 HA CYS A 15 2.779 -0.797 2.246 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.208 -0.794 4.681 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.269 -2.169 4.918 1.00 0.00 H new ATOM 191 N ASN A 16 4.912 -1.807 1.504 1.00 0.00 N ATOM 192 CA ASN A 16 6.109 -2.427 0.947 1.00 0.00 C ATOM 193 C ASN A 16 7.331 -2.122 1.809 1.00 0.00 C ATOM 194 O ASN A 16 8.362 -2.783 1.696 1.00 0.00 O ATOM 195 CB ASN A 16 6.345 -1.936 -0.483 1.00 0.00 C ATOM 196 CG ASN A 16 5.549 -2.726 -1.504 1.00 0.00 C ATOM 197 OD1 ASN A 16 4.509 -2.272 -1.982 1.00 0.00 O ATOM 198 ND2 ASN A 16 6.035 -3.914 -1.842 1.00 0.00 N ATOM 0 H ASN A 16 4.745 -0.852 1.187 1.00 0.00 H new ATOM 0 HA ASN A 16 5.956 -3.506 0.933 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.075 -0.882 -0.552 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.407 -2.009 -0.719 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.543 -4.491 -2.524 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.901 -4.250 -1.420 1.00 0.00 H new ATOM 205 N GLU A 17 7.205 -1.118 2.671 1.00 0.00 N ATOM 206 CA GLU A 17 8.299 -0.726 3.552 1.00 0.00 C ATOM 207 C GLU A 17 8.547 -1.791 4.617 1.00 0.00 C ATOM 208 O GLU A 17 9.673 -2.255 4.795 1.00 0.00 O ATOM 209 CB GLU A 17 7.991 0.616 4.218 1.00 0.00 C ATOM 210 CG GLU A 17 7.773 1.750 3.231 1.00 0.00 C ATOM 211 CD GLU A 17 8.835 1.793 2.149 1.00 0.00 C ATOM 212 OE1 GLU A 17 10.034 1.816 2.495 1.00 0.00 O ATOM 213 OE2 GLU A 17 8.465 1.804 0.956 1.00 0.00 O ATOM 0 H GLU A 17 6.357 -0.562 2.778 1.00 0.00 H new ATOM 0 HA GLU A 17 9.200 -0.624 2.948 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.101 0.509 4.837 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.813 0.878 4.884 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.792 1.641 2.768 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.768 2.698 3.768 1.00 0.00 H new ATOM 220 N CYS A 18 7.488 -2.172 5.322 1.00 0.00 N ATOM 221 CA CYS A 18 7.589 -3.180 6.371 1.00 0.00 C ATOM 222 C CYS A 18 6.846 -4.453 5.975 1.00 0.00 C ATOM 223 O CYS A 18 7.349 -5.560 6.159 1.00 0.00 O ATOM 224 CB CYS A 18 7.026 -2.636 7.686 1.00 0.00 C ATOM 225 SG CYS A 18 5.307 -2.044 7.571 1.00 0.00 S ATOM 0 H CYS A 18 6.549 -1.798 5.186 1.00 0.00 H new ATOM 0 HA CYS A 18 8.643 -3.422 6.507 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.080 -3.418 8.443 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.659 -1.817 8.029 1.00 0.00 H new ATOM 230 N GLY A 19 5.646 -4.286 5.428 1.00 0.00 N ATOM 231 CA GLY A 19 4.853 -5.429 5.015 1.00 0.00 C ATOM 232 C GLY A 19 3.437 -5.379 5.554 1.00 0.00 C ATOM 233 O GLY A 19 2.515 -5.926 4.950 1.00 0.00 O ATOM 0 H GLY A 19 5.209 -3.379 5.263 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.822 -5.472 3.926 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.336 -6.345 5.356 1.00 0.00 H new ATOM 237 N LYS A 20 3.264 -4.721 6.695 1.00 0.00 N ATOM 238 CA LYS A 20 1.951 -4.601 7.318 1.00 0.00 C ATOM 239 C LYS A 20 0.875 -4.329 6.271 1.00 0.00 C ATOM 240 O LYS A 20 1.133 -3.683 5.255 1.00 0.00 O ATOM 241 CB LYS A 20 1.958 -3.481 8.360 1.00 0.00 C ATOM 242 CG LYS A 20 2.342 -3.949 9.753 1.00 0.00 C ATOM 243 CD LYS A 20 2.242 -2.822 10.768 1.00 0.00 C ATOM 244 CE LYS A 20 0.842 -2.720 11.352 1.00 0.00 C ATOM 245 NZ LYS A 20 0.504 -1.323 11.742 1.00 0.00 N ATOM 0 H LYS A 20 4.017 -4.262 7.208 1.00 0.00 H new ATOM 0 HA LYS A 20 1.723 -5.546 7.811 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.654 -2.705 8.042 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.968 -3.026 8.399 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.691 -4.770 10.054 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.360 -4.338 9.739 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.961 -2.989 11.570 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.509 -1.878 10.293 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.117 -3.079 10.622 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.764 -3.369 12.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.458 -1.296 12.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.181 -0.989 12.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.553 -0.707 10.905 1.00 0.00 H new ATOM 259 N VAL A 21 -0.332 -4.823 6.526 1.00 0.00 N ATOM 260 CA VAL A 21 -1.447 -4.631 5.607 1.00 0.00 C ATOM 261 C VAL A 21 -2.587 -3.873 6.278 1.00 0.00 C ATOM 262 O VAL A 21 -2.756 -3.934 7.496 1.00 0.00 O ATOM 263 CB VAL A 21 -1.979 -5.977 5.080 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.098 -5.752 4.075 1.00 0.00 C ATOM 265 CG2 VAL A 21 -0.852 -6.790 4.463 1.00 0.00 C ATOM 0 H VAL A 21 -0.563 -5.360 7.362 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.069 -4.046 4.769 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.385 -6.541 5.919 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.461 -6.714 3.714 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.915 -5.213 4.555 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.721 -5.168 3.235 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.246 -7.738 4.096 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.414 -6.234 3.634 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.087 -6.982 5.216 1.00 0.00 H new ATOM 275 N PHE A 22 -3.368 -3.158 5.475 1.00 0.00 N ATOM 276 CA PHE A 22 -4.494 -2.387 5.990 1.00 0.00 C ATOM 277 C PHE A 22 -5.697 -2.492 5.058 1.00 0.00 C ATOM 278 O PHE A 22 -5.546 -2.687 3.852 1.00 0.00 O ATOM 279 CB PHE A 22 -4.096 -0.920 6.166 1.00 0.00 C ATOM 280 CG PHE A 22 -2.798 -0.734 6.897 1.00 0.00 C ATOM 281 CD1 PHE A 22 -1.592 -1.019 6.278 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.783 -0.275 8.205 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.395 -0.849 6.948 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.590 -0.103 8.880 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.394 -0.391 8.251 1.00 0.00 C ATOM 0 H PHE A 22 -3.242 -3.096 4.465 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.772 -2.800 6.960 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.021 -0.452 5.184 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.886 -0.400 6.707 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.587 -1.378 5.260 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.715 -0.049 8.702 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.538 -1.074 6.453 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.592 0.256 9.898 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.540 -0.258 8.777 1.00 0.00 H new ATOM 295 N ARG A 23 -6.891 -2.360 5.626 1.00 0.00 N ATOM 296 CA ARG A 23 -8.121 -2.441 4.847 1.00 0.00 C ATOM 297 C ARG A 23 -8.383 -1.134 4.106 1.00 0.00 C ATOM 298 O ARG A 23 -8.697 -1.135 2.915 1.00 0.00 O ATOM 299 CB ARG A 23 -9.306 -2.770 5.758 1.00 0.00 C ATOM 300 CG ARG A 23 -10.432 -3.506 5.051 1.00 0.00 C ATOM 301 CD ARG A 23 -11.592 -3.787 5.993 1.00 0.00 C ATOM 302 NE ARG A 23 -12.685 -4.487 5.323 1.00 0.00 N ATOM 303 CZ ARG A 23 -13.568 -3.885 4.534 1.00 0.00 C ATOM 304 NH1 ARG A 23 -13.487 -2.580 4.317 1.00 0.00 N ATOM 305 NH2 ARG A 23 -14.534 -4.590 3.959 1.00 0.00 N ATOM 0 H ARG A 23 -7.033 -2.197 6.623 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.004 -3.237 4.112 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.954 -3.377 6.592 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.697 -1.844 6.180 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.783 -2.912 4.207 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.056 -4.445 4.645 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.240 -4.385 6.833 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.961 -2.847 6.404 1.00 0.00 H new ATOM 0 HE ARG A 23 -12.775 -5.492 5.469 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.745 -2.035 4.756 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -14.167 -2.121 3.711 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.599 -5.595 4.123 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -15.212 -4.127 3.353 1.00 0.00 H new ATOM 319 N HIS A 24 -8.250 -0.019 4.818 1.00 0.00 N ATOM 320 CA HIS A 24 -8.472 1.296 4.227 1.00 0.00 C ATOM 321 C HIS A 24 -7.148 2.019 3.999 1.00 0.00 C ATOM 322 O HIS A 24 -6.268 2.008 4.858 1.00 0.00 O ATOM 323 CB HIS A 24 -9.377 2.137 5.128 1.00 0.00 C ATOM 324 CG HIS A 24 -10.168 3.170 4.387 1.00 0.00 C ATOM 325 ND1 HIS A 24 -10.168 4.506 4.727 1.00 0.00 N ATOM 326 CD2 HIS A 24 -10.986 3.057 3.314 1.00 0.00 C ATOM 327 CE1 HIS A 24 -10.953 5.170 3.898 1.00 0.00 C ATOM 328 NE2 HIS A 24 -11.462 4.314 3.031 1.00 0.00 N ATOM 0 H HIS A 24 -7.990 0.000 5.804 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.961 1.156 3.263 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.064 1.476 5.657 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.766 2.632 5.883 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.221 2.148 2.780 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.146 6.232 3.925 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.104 4.548 2.274 1.00 0.00 H new ATOM 336 N ASN A 25 -7.015 2.647 2.835 1.00 0.00 N ATOM 337 CA ASN A 25 -5.798 3.374 2.493 1.00 0.00 C ATOM 338 C ASN A 25 -5.436 4.373 3.588 1.00 0.00 C ATOM 339 O ASN A 25 -4.282 4.456 4.009 1.00 0.00 O ATOM 340 CB ASN A 25 -5.973 4.103 1.159 1.00 0.00 C ATOM 341 CG ASN A 25 -7.336 4.756 1.031 1.00 0.00 C ATOM 342 OD1 ASN A 25 -7.534 5.894 1.456 1.00 0.00 O ATOM 343 ND2 ASN A 25 -8.284 4.035 0.443 1.00 0.00 N ATOM 0 H ASN A 25 -7.735 2.667 2.113 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.986 2.652 2.401 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.198 4.863 1.059 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.833 3.396 0.341 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.221 4.421 0.329 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.075 3.095 0.106 1.00 0.00 H new ATOM 350 N SER A 26 -6.429 5.128 4.045 1.00 0.00 N ATOM 351 CA SER A 26 -6.215 6.124 5.088 1.00 0.00 C ATOM 352 C SER A 26 -5.241 5.605 6.142 1.00 0.00 C ATOM 353 O SER A 26 -4.348 6.326 6.587 1.00 0.00 O ATOM 354 CB SER A 26 -7.544 6.499 5.746 1.00 0.00 C ATOM 355 OG SER A 26 -7.416 7.681 6.517 1.00 0.00 O ATOM 0 H SER A 26 -7.390 5.069 3.709 1.00 0.00 H new ATOM 0 HA SER A 26 -5.784 7.012 4.625 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.305 6.642 4.979 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.882 5.681 6.382 1.00 0.00 H new ATOM 0 HG SER A 26 -8.279 7.900 6.926 1.00 0.00 H new ATOM 361 N TYR A 27 -5.421 4.349 6.537 1.00 0.00 N ATOM 362 CA TYR A 27 -4.561 3.733 7.540 1.00 0.00 C ATOM 363 C TYR A 27 -3.159 3.499 6.986 1.00 0.00 C ATOM 364 O TYR A 27 -2.165 3.629 7.703 1.00 0.00 O ATOM 365 CB TYR A 27 -5.162 2.408 8.013 1.00 0.00 C ATOM 366 CG TYR A 27 -6.596 2.526 8.477 1.00 0.00 C ATOM 367 CD1 TYR A 27 -6.957 3.439 9.461 1.00 0.00 C ATOM 368 CD2 TYR A 27 -7.591 1.724 7.931 1.00 0.00 C ATOM 369 CE1 TYR A 27 -8.266 3.548 9.888 1.00 0.00 C ATOM 370 CE2 TYR A 27 -8.903 1.828 8.351 1.00 0.00 C ATOM 371 CZ TYR A 27 -9.235 2.741 9.330 1.00 0.00 C ATOM 372 OH TYR A 27 -10.541 2.849 9.752 1.00 0.00 O ATOM 0 H TYR A 27 -6.155 3.738 6.178 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.488 4.415 8.387 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.110 1.684 7.200 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.556 2.014 8.829 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.201 4.074 9.899 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.334 1.007 7.165 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -8.529 4.261 10.655 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.664 1.198 7.915 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.098 2.211 9.259 1.00 0.00 H new ATOM 382 N LEU A 28 -3.086 3.154 5.706 1.00 0.00 N ATOM 383 CA LEU A 28 -1.806 2.902 5.053 1.00 0.00 C ATOM 384 C LEU A 28 -1.009 4.194 4.899 1.00 0.00 C ATOM 385 O LEU A 28 0.163 4.260 5.271 1.00 0.00 O ATOM 386 CB LEU A 28 -2.027 2.260 3.682 1.00 0.00 C ATOM 387 CG LEU A 28 -0.791 2.138 2.790 1.00 0.00 C ATOM 388 CD1 LEU A 28 0.266 1.272 3.458 1.00 0.00 C ATOM 389 CD2 LEU A 28 -1.169 1.568 1.431 1.00 0.00 C ATOM 0 H LEU A 28 -3.898 3.042 5.099 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.236 2.217 5.680 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.441 1.263 3.833 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.779 2.841 3.148 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.374 3.134 2.641 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.138 1.197 2.809 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.558 1.722 4.407 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.140 0.276 3.638 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.277 1.488 0.809 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.611 0.580 1.561 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.890 2.227 0.948 1.00 0.00 H new ATOM 401 N SER A 29 -1.654 5.219 4.352 1.00 0.00 N ATOM 402 CA SER A 29 -1.005 6.509 4.148 1.00 0.00 C ATOM 403 C SER A 29 -0.514 7.085 5.472 1.00 0.00 C ATOM 404 O SER A 29 0.626 7.537 5.580 1.00 0.00 O ATOM 405 CB SER A 29 -1.971 7.489 3.479 1.00 0.00 C ATOM 406 OG SER A 29 -1.474 8.815 3.538 1.00 0.00 O ATOM 0 H SER A 29 -2.625 5.182 4.042 1.00 0.00 H new ATOM 0 HA SER A 29 -0.144 6.357 3.497 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.124 7.201 2.439 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.943 7.439 3.970 1.00 0.00 H new ATOM 0 HG SER A 29 -2.108 9.422 3.103 1.00 0.00 H new ATOM 412 N ARG A 30 -1.383 7.066 6.478 1.00 0.00 N ATOM 413 CA ARG A 30 -1.039 7.587 7.795 1.00 0.00 C ATOM 414 C ARG A 30 0.053 6.744 8.445 1.00 0.00 C ATOM 415 O ARG A 30 0.775 7.215 9.325 1.00 0.00 O ATOM 416 CB ARG A 30 -2.277 7.619 8.693 1.00 0.00 C ATOM 417 CG ARG A 30 -2.683 6.252 9.219 1.00 0.00 C ATOM 418 CD ARG A 30 -3.935 6.335 10.077 1.00 0.00 C ATOM 419 NE ARG A 30 -3.648 6.842 11.417 1.00 0.00 N ATOM 420 CZ ARG A 30 -3.231 6.077 12.419 1.00 0.00 C ATOM 421 NH1 ARG A 30 -3.051 4.776 12.234 1.00 0.00 N ATOM 422 NH2 ARG A 30 -2.990 6.612 13.609 1.00 0.00 N ATOM 0 H ARG A 30 -2.330 6.695 6.406 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.663 8.602 7.670 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.086 8.282 9.537 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.110 8.046 8.134 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.858 5.576 8.382 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.867 5.829 9.805 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.664 6.984 9.592 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.389 5.347 10.153 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.775 7.839 11.592 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.233 4.361 11.320 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.731 4.191 13.005 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.125 7.612 13.755 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.670 6.023 14.378 1.00 0.00 H new ATOM 436 N HIS A 31 0.169 5.494 8.007 1.00 0.00 N ATOM 437 CA HIS A 31 1.174 4.585 8.546 1.00 0.00 C ATOM 438 C HIS A 31 2.532 4.827 7.894 1.00 0.00 C ATOM 439 O HIS A 31 3.520 5.089 8.579 1.00 0.00 O ATOM 440 CB HIS A 31 0.744 3.133 8.334 1.00 0.00 C ATOM 441 CG HIS A 31 1.889 2.167 8.306 1.00 0.00 C ATOM 442 ND1 HIS A 31 2.647 1.866 9.417 1.00 0.00 N ATOM 443 CD2 HIS A 31 2.402 1.432 7.292 1.00 0.00 C ATOM 444 CE1 HIS A 31 3.579 0.989 9.088 1.00 0.00 C ATOM 445 NE2 HIS A 31 3.452 0.709 7.803 1.00 0.00 N ATOM 0 H HIS A 31 -0.421 5.088 7.280 1.00 0.00 H new ATOM 0 HA HIS A 31 1.266 4.777 9.615 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.057 2.846 9.130 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.194 3.059 7.396 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.510 2.259 10.348 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.051 1.417 6.271 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.319 0.572 9.756 1.00 0.00 H new ATOM 453 N GLN A 32 2.571 4.735 6.569 1.00 0.00 N ATOM 454 CA GLN A 32 3.808 4.943 5.826 1.00 0.00 C ATOM 455 C GLN A 32 4.625 6.078 6.435 1.00 0.00 C ATOM 456 O GLN A 32 5.848 6.116 6.301 1.00 0.00 O ATOM 457 CB GLN A 32 3.502 5.249 4.359 1.00 0.00 C ATOM 458 CG GLN A 32 3.218 4.010 3.525 1.00 0.00 C ATOM 459 CD GLN A 32 4.472 3.420 2.912 1.00 0.00 C ATOM 460 OE1 GLN A 32 5.438 3.118 3.613 1.00 0.00 O ATOM 461 NE2 GLN A 32 4.464 3.251 1.594 1.00 0.00 N ATOM 0 H GLN A 32 1.761 4.518 5.988 1.00 0.00 H new ATOM 0 HA GLN A 32 4.395 4.026 5.883 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.642 5.916 4.308 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.347 5.784 3.924 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.735 3.259 4.150 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.515 4.264 2.732 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.642 3.515 1.051 1.00 0.00 H new ATOM 0 HE22 GLN A 32 5.280 2.857 1.125 1.00 0.00 H new ATOM 470 N ARG A 33 3.941 7.000 7.103 1.00 0.00 N ATOM 471 CA ARG A 33 4.603 8.137 7.731 1.00 0.00 C ATOM 472 C ARG A 33 5.787 7.677 8.577 1.00 0.00 C ATOM 473 O ARG A 33 6.891 8.210 8.457 1.00 0.00 O ATOM 474 CB ARG A 33 3.613 8.914 8.601 1.00 0.00 C ATOM 475 CG ARG A 33 2.391 9.405 7.843 1.00 0.00 C ATOM 476 CD ARG A 33 1.846 10.694 8.439 1.00 0.00 C ATOM 477 NE ARG A 33 2.731 11.829 8.190 1.00 0.00 N ATOM 478 CZ ARG A 33 2.626 12.994 8.819 1.00 0.00 C ATOM 479 NH1 ARG A 33 1.680 13.177 9.730 1.00 0.00 N ATOM 480 NH2 ARG A 33 3.469 13.979 8.538 1.00 0.00 N ATOM 0 H ARG A 33 2.928 6.982 7.224 1.00 0.00 H new ATOM 0 HA ARG A 33 4.974 8.791 6.942 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.288 8.277 9.424 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.124 9.769 9.043 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.652 9.568 6.797 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.617 8.638 7.863 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.863 10.901 8.017 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.711 10.568 9.513 1.00 0.00 H new ATOM 0 HE ARG A 33 3.470 11.721 7.495 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.030 12.422 9.949 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.602 14.073 10.211 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.198 13.842 7.838 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.388 14.873 9.022 1.00 0.00 H new ATOM 494 N ILE A 34 5.550 6.687 9.430 1.00 0.00 N ATOM 495 CA ILE A 34 6.596 6.156 10.294 1.00 0.00 C ATOM 496 C ILE A 34 7.817 5.734 9.483 1.00 0.00 C ATOM 497 O ILE A 34 8.915 5.589 10.023 1.00 0.00 O ATOM 498 CB ILE A 34 6.095 4.950 11.110 1.00 0.00 C ATOM 499 CG1 ILE A 34 5.808 3.765 10.186 1.00 0.00 C ATOM 500 CG2 ILE A 34 4.850 5.326 11.900 1.00 0.00 C ATOM 501 CD1 ILE A 34 6.014 2.420 10.847 1.00 0.00 C ATOM 0 H ILE A 34 4.642 6.236 9.541 1.00 0.00 H new ATOM 0 HA ILE A 34 6.876 6.957 10.979 1.00 0.00 H new ATOM 0 HB ILE A 34 6.874 4.657 11.814 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.780 3.832 9.831 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.453 3.833 9.310 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.508 4.463 12.472 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.085 6.143 12.582 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.065 5.641 11.213 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.792 1.626 10.134 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.049 2.332 11.178 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.349 2.331 11.706 1.00 0.00 H new ATOM 513 N HIS A 35 7.619 5.541 8.183 1.00 0.00 N ATOM 514 CA HIS A 35 8.705 5.138 7.296 1.00 0.00 C ATOM 515 C HIS A 35 9.334 6.353 6.620 1.00 0.00 C ATOM 516 O HIS A 35 10.533 6.600 6.752 1.00 0.00 O ATOM 517 CB HIS A 35 8.192 4.161 6.238 1.00 0.00 C ATOM 518 CG HIS A 35 7.734 2.852 6.805 1.00 0.00 C ATOM 519 ND1 HIS A 35 8.491 2.105 7.682 1.00 0.00 N ATOM 520 CD2 HIS A 35 6.587 2.159 6.615 1.00 0.00 C ATOM 521 CE1 HIS A 35 7.831 1.008 8.006 1.00 0.00 C ATOM 522 NE2 HIS A 35 6.672 1.016 7.373 1.00 0.00 N ATOM 0 H HIS A 35 6.717 5.657 7.720 1.00 0.00 H new ATOM 0 HA HIS A 35 9.467 4.643 7.898 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.365 4.623 5.698 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.983 3.976 5.511 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.416 2.360 8.027 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.759 2.450 5.985 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.180 0.235 8.675 1.00 0.00 H new ATOM 530 N THR A 36 8.516 7.110 5.895 1.00 0.00 N ATOM 531 CA THR A 36 8.992 8.298 5.197 1.00 0.00 C ATOM 532 C THR A 36 9.498 9.347 6.180 1.00 0.00 C ATOM 533 O THR A 36 8.720 9.942 6.924 1.00 0.00 O ATOM 534 CB THR A 36 7.884 8.919 4.326 1.00 0.00 C ATOM 535 OG1 THR A 36 6.730 9.200 5.127 1.00 0.00 O ATOM 536 CG2 THR A 36 7.502 7.985 3.188 1.00 0.00 C ATOM 0 H THR A 36 7.521 6.921 5.776 1.00 0.00 H new ATOM 0 HA THR A 36 9.813 7.980 4.555 1.00 0.00 H new ATOM 0 HB THR A 36 8.265 9.847 3.900 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.007 9.645 5.955 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.718 8.445 2.587 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.375 7.797 2.563 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.139 7.042 3.597 1.00 0.00 H new ATOM 544 N GLY A 37 10.809 9.571 6.177 1.00 0.00 N ATOM 545 CA GLY A 37 11.396 10.550 7.072 1.00 0.00 C ATOM 546 C GLY A 37 12.207 11.597 6.335 1.00 0.00 C ATOM 547 O GLY A 37 13.431 11.498 6.252 1.00 0.00 O ATOM 0 H GLY A 37 11.474 9.092 5.570 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.604 11.041 7.638 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.035 10.041 7.793 1.00 0.00 H new ATOM 551 N GLU A 38 11.523 12.603 5.798 1.00 0.00 N ATOM 552 CA GLU A 38 12.188 13.671 5.061 1.00 0.00 C ATOM 553 C GLU A 38 11.758 15.040 5.581 1.00 0.00 C ATOM 554 O GLU A 38 10.666 15.518 5.274 1.00 0.00 O ATOM 555 CB GLU A 38 11.879 13.561 3.567 1.00 0.00 C ATOM 556 CG GLU A 38 12.847 12.667 2.809 1.00 0.00 C ATOM 557 CD GLU A 38 12.772 12.868 1.308 1.00 0.00 C ATOM 558 OE1 GLU A 38 11.710 12.569 0.723 1.00 0.00 O ATOM 559 OE2 GLU A 38 13.775 13.322 0.719 1.00 0.00 O ATOM 0 H GLU A 38 10.510 12.700 5.860 1.00 0.00 H new ATOM 0 HA GLU A 38 13.263 13.565 5.210 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.867 13.175 3.441 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.897 14.558 3.126 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.863 12.868 3.149 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.633 11.624 3.044 1.00 0.00 H new ATOM 566 N LYS A 39 12.625 15.665 6.371 1.00 0.00 N ATOM 567 CA LYS A 39 12.337 16.979 6.934 1.00 0.00 C ATOM 568 C LYS A 39 13.609 17.813 7.046 1.00 0.00 C ATOM 569 O LYS A 39 14.707 17.291 7.239 1.00 0.00 O ATOM 570 CB LYS A 39 11.686 16.835 8.312 1.00 0.00 C ATOM 571 CG LYS A 39 10.370 16.077 8.286 1.00 0.00 C ATOM 572 CD LYS A 39 9.935 15.668 9.683 1.00 0.00 C ATOM 573 CE LYS A 39 9.141 16.771 10.365 1.00 0.00 C ATOM 574 NZ LYS A 39 9.247 16.695 11.849 1.00 0.00 N ATOM 0 H LYS A 39 13.533 15.283 6.636 1.00 0.00 H new ATOM 0 HA LYS A 39 11.646 17.490 6.264 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.378 16.322 8.980 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.516 17.827 8.730 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.599 16.700 7.832 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.472 15.190 7.661 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.329 14.764 9.626 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.813 15.426 10.282 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.502 17.742 10.024 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.094 16.699 10.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 8.692 17.464 12.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.880 15.779 12.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.244 16.789 12.131 1.00 0.00 H new ATOM 588 N PRO A 40 13.460 19.141 6.925 1.00 0.00 N ATOM 589 CA PRO A 40 14.586 20.075 7.012 1.00 0.00 C ATOM 590 C PRO A 40 15.154 20.169 8.424 1.00 0.00 C ATOM 591 O PRO A 40 14.428 20.020 9.406 1.00 0.00 O ATOM 592 CB PRO A 40 13.970 21.412 6.593 1.00 0.00 C ATOM 593 CG PRO A 40 12.522 21.280 6.914 1.00 0.00 C ATOM 594 CD PRO A 40 12.180 19.832 6.695 1.00 0.00 C ATOM 0 HA PRO A 40 15.424 19.762 6.389 1.00 0.00 H new ATOM 0 HB2 PRO A 40 14.421 22.243 7.135 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.124 21.603 5.531 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.322 21.577 7.943 1.00 0.00 H new ATOM 0 HG3 PRO A 40 11.920 21.924 6.274 1.00 0.00 H new ATOM 0 HD2 PRO A 40 11.410 19.492 7.387 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.804 19.656 5.687 1.00 0.00 H new ATOM 602 N SER A 41 16.456 20.418 8.517 1.00 0.00 N ATOM 603 CA SER A 41 17.122 20.529 9.810 1.00 0.00 C ATOM 604 C SER A 41 16.794 21.861 10.478 1.00 0.00 C ATOM 605 O SER A 41 16.391 21.903 11.639 1.00 0.00 O ATOM 606 CB SER A 41 18.636 20.389 9.641 1.00 0.00 C ATOM 607 OG SER A 41 18.976 19.117 9.118 1.00 0.00 O ATOM 0 H SER A 41 17.071 20.547 7.713 1.00 0.00 H new ATOM 0 HA SER A 41 16.759 19.724 10.448 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.004 21.170 8.975 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.127 20.533 10.603 1.00 0.00 H new ATOM 0 HG SER A 41 19.949 19.054 9.018 1.00 0.00 H new ATOM 613 N GLY A 42 16.971 22.948 9.733 1.00 0.00 N ATOM 614 CA GLY A 42 16.690 24.267 10.269 1.00 0.00 C ATOM 615 C GLY A 42 15.293 24.372 10.848 1.00 0.00 C ATOM 616 O GLY A 42 14.472 23.465 10.713 1.00 0.00 O ATOM 0 H GLY A 42 17.304 22.939 8.769 1.00 0.00 H new ATOM 0 HA2 GLY A 42 17.420 24.504 11.043 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.810 25.009 9.480 1.00 0.00 H new ATOM 620 N PRO A 43 15.007 25.502 11.511 1.00 0.00 N ATOM 621 CA PRO A 43 13.700 25.749 12.127 1.00 0.00 C ATOM 622 C PRO A 43 12.602 25.963 11.091 1.00 0.00 C ATOM 623 O PRO A 43 12.866 26.417 9.978 1.00 0.00 O ATOM 624 CB PRO A 43 13.926 27.027 12.939 1.00 0.00 C ATOM 625 CG PRO A 43 15.055 27.716 12.254 1.00 0.00 C ATOM 626 CD PRO A 43 15.937 26.626 11.711 1.00 0.00 C ATOM 0 HA PRO A 43 13.365 24.902 12.725 1.00 0.00 H new ATOM 0 HB2 PRO A 43 13.032 27.650 12.953 1.00 0.00 H new ATOM 0 HB3 PRO A 43 14.172 26.799 13.976 1.00 0.00 H new ATOM 0 HG2 PRO A 43 14.691 28.359 11.453 1.00 0.00 H new ATOM 0 HG3 PRO A 43 15.603 28.352 12.949 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.415 26.923 10.777 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.734 26.369 12.409 1.00 0.00 H new ATOM 634 N SER A 44 11.369 25.635 11.465 1.00 0.00 N ATOM 635 CA SER A 44 10.231 25.789 10.567 1.00 0.00 C ATOM 636 C SER A 44 9.698 27.218 10.606 1.00 0.00 C ATOM 637 O SER A 44 9.318 27.722 11.662 1.00 0.00 O ATOM 638 CB SER A 44 9.120 24.807 10.944 1.00 0.00 C ATOM 639 OG SER A 44 9.344 23.535 10.360 1.00 0.00 O ATOM 0 H SER A 44 11.133 25.261 12.384 1.00 0.00 H new ATOM 0 HA SER A 44 10.568 25.573 9.553 1.00 0.00 H new ATOM 0 HB2 SER A 44 9.069 24.709 12.028 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.157 25.198 10.614 1.00 0.00 H new ATOM 0 HG SER A 44 8.621 22.925 10.617 1.00 0.00 H new ATOM 645 N SER A 45 9.672 27.865 9.445 1.00 0.00 N ATOM 646 CA SER A 45 9.189 29.237 9.345 1.00 0.00 C ATOM 647 C SER A 45 7.857 29.292 8.603 1.00 0.00 C ATOM 648 O SER A 45 7.819 29.321 7.374 1.00 0.00 O ATOM 649 CB SER A 45 10.220 30.113 8.631 1.00 0.00 C ATOM 650 OG SER A 45 10.085 31.472 9.009 1.00 0.00 O ATOM 0 H SER A 45 9.980 27.461 8.561 1.00 0.00 H new ATOM 0 HA SER A 45 9.038 29.617 10.356 1.00 0.00 H new ATOM 0 HB2 SER A 45 11.225 29.764 8.869 1.00 0.00 H new ATOM 0 HB3 SER A 45 10.097 30.019 7.552 1.00 0.00 H new ATOM 0 HG SER A 45 10.756 32.010 8.540 1.00 0.00 H new ATOM 656 N GLY A 46 6.765 29.305 9.361 1.00 0.00 N ATOM 657 CA GLY A 46 5.445 29.356 8.760 1.00 0.00 C ATOM 658 C GLY A 46 5.159 28.150 7.886 1.00 0.00 C ATOM 659 O GLY A 46 5.502 28.171 6.705 1.00 0.00 O ATOM 0 H GLY A 46 6.771 29.281 10.381 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.693 29.417 9.547 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.356 30.263 8.162 1.00 0.00 H new TER 663 GLY A 46 HETATM 664 ZN ZN A 181 5.057 0.067 6.876 1.00 0.00 ZN