USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 309 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 13 TYR OH : rot 180:sc= -0.0768 USER MOD Set 1.2: A 25 ASN :FLIP amide:sc= 0.3 F(o=-2.1!,f=0.22) 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+ 151:sc= -1.88 (180deg=-2.4) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.679 K(o=-0.68,f=-1.6) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00574 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.156 X(o=-0.16,f=-0.014) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.0187 K(o=-0.019,f=-0.93) USER MOD Single : A 36 THR OG1 : rot -87:sc= 1.32 USER MOD Single : A 39 LYS NZ :NH3+ 154:sc= -0.126 (180deg=-0.731) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 11:sc= 0.661! USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -37.780 4.229 -3.354 1.00 0.00 N ATOM 2 CA GLY A 1 -36.826 3.234 -3.806 1.00 0.00 C ATOM 3 C GLY A 1 -35.942 3.745 -4.927 1.00 0.00 C ATOM 4 O GLY A 1 -35.946 3.197 -6.029 1.00 0.00 O ATOM 0 H1 GLY A 1 -38.360 3.831 -2.588 1.00 0.00 H new ATOM 0 H2 GLY A 1 -37.270 5.065 -3.004 1.00 0.00 H new ATOM 0 H3 GLY A 1 -38.395 4.505 -4.146 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -36.202 2.926 -2.967 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -37.363 2.348 -4.146 1.00 0.00 H new ATOM 8 N SER A 2 -35.184 4.800 -4.646 1.00 0.00 N ATOM 9 CA SER A 2 -34.295 5.389 -5.641 1.00 0.00 C ATOM 10 C SER A 2 -33.004 5.880 -4.993 1.00 0.00 C ATOM 11 O SER A 2 -33.019 6.430 -3.892 1.00 0.00 O ATOM 12 CB SER A 2 -34.993 6.548 -6.355 1.00 0.00 C ATOM 13 OG SER A 2 -34.509 6.697 -7.679 1.00 0.00 O ATOM 0 H SER A 2 -35.168 5.264 -3.738 1.00 0.00 H new ATOM 0 HA SER A 2 -34.045 4.619 -6.371 1.00 0.00 H new ATOM 0 HB2 SER A 2 -36.068 6.372 -6.375 1.00 0.00 H new ATOM 0 HB3 SER A 2 -34.832 7.472 -5.799 1.00 0.00 H new ATOM 0 HG SER A 2 -34.972 7.443 -8.115 1.00 0.00 H new ATOM 19 N SER A 3 -31.888 5.675 -5.685 1.00 0.00 N ATOM 20 CA SER A 3 -30.586 6.092 -5.177 1.00 0.00 C ATOM 21 C SER A 3 -29.589 6.269 -6.318 1.00 0.00 C ATOM 22 O SER A 3 -29.531 5.456 -7.239 1.00 0.00 O ATOM 23 CB SER A 3 -30.054 5.067 -4.174 1.00 0.00 C ATOM 24 OG SER A 3 -29.105 5.653 -3.300 1.00 0.00 O ATOM 0 H SER A 3 -31.859 5.223 -6.599 1.00 0.00 H new ATOM 0 HA SER A 3 -30.710 7.051 -4.674 1.00 0.00 H new ATOM 0 HB2 SER A 3 -30.881 4.657 -3.595 1.00 0.00 H new ATOM 0 HB3 SER A 3 -29.596 4.235 -4.708 1.00 0.00 H new ATOM 0 HG SER A 3 -28.782 4.978 -2.668 1.00 0.00 H new ATOM 30 N GLY A 4 -28.804 7.340 -6.249 1.00 0.00 N ATOM 31 CA GLY A 4 -27.819 7.606 -7.281 1.00 0.00 C ATOM 32 C GLY A 4 -27.370 9.054 -7.295 1.00 0.00 C ATOM 33 O GLY A 4 -27.261 9.667 -8.357 1.00 0.00 O ATOM 0 H GLY A 4 -28.833 8.028 -5.497 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -26.953 6.962 -7.127 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -28.238 7.349 -8.254 1.00 0.00 H new ATOM 37 N SER A 5 -27.110 9.603 -6.112 1.00 0.00 N ATOM 38 CA SER A 5 -26.676 10.990 -5.992 1.00 0.00 C ATOM 39 C SER A 5 -25.445 11.098 -5.097 1.00 0.00 C ATOM 40 O SER A 5 -25.364 11.975 -4.238 1.00 0.00 O ATOM 41 CB SER A 5 -27.807 11.853 -5.430 1.00 0.00 C ATOM 42 OG SER A 5 -28.632 12.351 -6.469 1.00 0.00 O ATOM 0 H SER A 5 -27.192 9.108 -5.224 1.00 0.00 H new ATOM 0 HA SER A 5 -26.413 11.351 -6.986 1.00 0.00 H new ATOM 0 HB2 SER A 5 -28.407 11.265 -4.735 1.00 0.00 H new ATOM 0 HB3 SER A 5 -27.387 12.685 -4.864 1.00 0.00 H new ATOM 0 HG SER A 5 -29.348 12.898 -6.084 1.00 0.00 H new ATOM 48 N SER A 6 -24.489 10.199 -5.305 1.00 0.00 N ATOM 49 CA SER A 6 -23.263 10.189 -4.516 1.00 0.00 C ATOM 50 C SER A 6 -22.842 11.609 -4.149 1.00 0.00 C ATOM 51 O SER A 6 -22.731 11.952 -2.972 1.00 0.00 O ATOM 52 CB SER A 6 -22.139 9.496 -5.287 1.00 0.00 C ATOM 53 OG SER A 6 -22.357 8.097 -5.359 1.00 0.00 O ATOM 0 H SER A 6 -24.540 9.467 -6.014 1.00 0.00 H new ATOM 0 HA SER A 6 -23.457 9.636 -3.597 1.00 0.00 H new ATOM 0 HB2 SER A 6 -22.075 9.910 -6.293 1.00 0.00 H new ATOM 0 HB3 SER A 6 -21.184 9.694 -4.800 1.00 0.00 H new ATOM 0 HG SER A 6 -21.626 7.677 -5.858 1.00 0.00 H new ATOM 59 N GLY A 7 -22.609 12.433 -5.167 1.00 0.00 N ATOM 60 CA GLY A 7 -22.203 13.806 -4.932 1.00 0.00 C ATOM 61 C GLY A 7 -20.980 14.195 -5.739 1.00 0.00 C ATOM 62 O GLY A 7 -20.513 13.428 -6.582 1.00 0.00 O ATOM 0 H GLY A 7 -22.694 12.174 -6.150 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -23.027 14.473 -5.183 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -21.993 13.943 -3.871 1.00 0.00 H new ATOM 66 N THR A 8 -20.459 15.391 -5.483 1.00 0.00 N ATOM 67 CA THR A 8 -19.285 15.881 -6.193 1.00 0.00 C ATOM 68 C THR A 8 -18.158 16.218 -5.224 1.00 0.00 C ATOM 69 O THR A 8 -18.129 17.302 -4.642 1.00 0.00 O ATOM 70 CB THR A 8 -19.617 17.130 -7.031 1.00 0.00 C ATOM 71 OG1 THR A 8 -20.680 16.839 -7.945 1.00 0.00 O ATOM 72 CG2 THR A 8 -18.395 17.605 -7.802 1.00 0.00 C ATOM 0 H THR A 8 -20.832 16.038 -4.789 1.00 0.00 H new ATOM 0 HA THR A 8 -18.961 15.081 -6.859 1.00 0.00 H new ATOM 0 HB THR A 8 -19.929 17.923 -6.352 1.00 0.00 H new ATOM 0 HG1 THR A 8 -20.886 17.639 -8.473 1.00 0.00 H new ATOM 0 HG21 THR A 8 -18.654 18.488 -8.386 1.00 0.00 H new ATOM 0 HG22 THR A 8 -17.597 17.854 -7.102 1.00 0.00 H new ATOM 0 HG23 THR A 8 -18.057 16.814 -8.471 1.00 0.00 H new ATOM 80 N GLY A 9 -17.228 15.282 -5.056 1.00 0.00 N ATOM 81 CA GLY A 9 -16.110 15.500 -4.157 1.00 0.00 C ATOM 82 C GLY A 9 -15.267 14.255 -3.968 1.00 0.00 C ATOM 83 O GLY A 9 -15.603 13.387 -3.163 1.00 0.00 O ATOM 0 H GLY A 9 -17.229 14.377 -5.527 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -15.485 16.303 -4.548 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.486 15.831 -3.189 1.00 0.00 H new ATOM 87 N GLU A 10 -14.170 14.166 -4.714 1.00 0.00 N ATOM 88 CA GLU A 10 -13.278 13.015 -4.625 1.00 0.00 C ATOM 89 C GLU A 10 -12.152 13.275 -3.629 1.00 0.00 C ATOM 90 O GLU A 10 -11.576 14.362 -3.595 1.00 0.00 O ATOM 91 CB GLU A 10 -12.692 12.690 -6.001 1.00 0.00 C ATOM 92 CG GLU A 10 -11.746 13.756 -6.527 1.00 0.00 C ATOM 93 CD GLU A 10 -11.222 13.438 -7.914 1.00 0.00 C ATOM 94 OE1 GLU A 10 -10.497 12.431 -8.057 1.00 0.00 O ATOM 95 OE2 GLU A 10 -11.537 14.195 -8.856 1.00 0.00 O ATOM 0 H GLU A 10 -13.878 14.876 -5.386 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.860 12.162 -4.274 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.160 11.740 -5.945 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -13.508 12.557 -6.712 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.262 14.716 -6.549 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.906 13.862 -5.841 1.00 0.00 H new ATOM 102 N LYS A 11 -11.844 12.268 -2.818 1.00 0.00 N ATOM 103 CA LYS A 11 -10.787 12.385 -1.821 1.00 0.00 C ATOM 104 C LYS A 11 -9.420 12.117 -2.442 1.00 0.00 C ATOM 105 O LYS A 11 -9.291 11.386 -3.425 1.00 0.00 O ATOM 106 CB LYS A 11 -11.035 11.409 -0.668 1.00 0.00 C ATOM 107 CG LYS A 11 -12.267 11.742 0.156 1.00 0.00 C ATOM 108 CD LYS A 11 -12.108 11.297 1.600 1.00 0.00 C ATOM 109 CE LYS A 11 -11.481 12.389 2.454 1.00 0.00 C ATOM 110 NZ LYS A 11 -11.713 12.159 3.907 1.00 0.00 N ATOM 0 H LYS A 11 -12.312 11.362 -2.832 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.797 13.404 -1.435 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.139 10.402 -1.072 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.162 11.402 -0.015 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -12.449 12.816 0.123 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.140 11.258 -0.281 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.082 11.029 2.008 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.488 10.401 1.640 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.409 12.432 2.260 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.895 13.356 2.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.930 12.571 4.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.607 12.608 4.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.765 11.137 4.093 1.00 0.00 H new ATOM 124 N PRO A 12 -8.374 12.720 -1.857 1.00 0.00 N ATOM 125 CA PRO A 12 -6.998 12.559 -2.336 1.00 0.00 C ATOM 126 C PRO A 12 -6.457 11.156 -2.083 1.00 0.00 C ATOM 127 O PRO A 12 -5.918 10.516 -2.986 1.00 0.00 O ATOM 128 CB PRO A 12 -6.216 13.590 -1.519 1.00 0.00 C ATOM 129 CG PRO A 12 -7.017 13.777 -0.277 1.00 0.00 C ATOM 130 CD PRO A 12 -8.455 13.604 -0.682 1.00 0.00 C ATOM 0 HA PRO A 12 -6.921 12.702 -3.414 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.211 13.235 -1.292 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.107 14.527 -2.065 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.735 13.048 0.483 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.848 14.765 0.151 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.047 13.157 0.117 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.921 14.558 -0.928 1.00 0.00 H new ATOM 138 N TYR A 13 -6.603 10.684 -0.850 1.00 0.00 N ATOM 139 CA TYR A 13 -6.127 9.357 -0.478 1.00 0.00 C ATOM 140 C TYR A 13 -7.095 8.682 0.488 1.00 0.00 C ATOM 141 O TYR A 13 -7.301 9.150 1.608 1.00 0.00 O ATOM 142 CB TYR A 13 -4.738 9.451 0.156 1.00 0.00 C ATOM 143 CG TYR A 13 -3.763 10.289 -0.641 1.00 0.00 C ATOM 144 CD1 TYR A 13 -3.207 9.810 -1.820 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.400 11.561 -0.214 1.00 0.00 C ATOM 146 CE1 TYR A 13 -2.316 10.573 -2.551 1.00 0.00 C ATOM 147 CE2 TYR A 13 -2.511 12.331 -0.939 1.00 0.00 C ATOM 148 CZ TYR A 13 -1.972 11.832 -2.106 1.00 0.00 C ATOM 149 OH TYR A 13 -1.086 12.595 -2.831 1.00 0.00 O ATOM 0 H TYR A 13 -7.047 11.201 -0.091 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.066 8.753 -1.383 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.833 9.872 1.157 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.331 8.446 0.270 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.475 8.825 -2.172 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.820 11.954 0.700 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.892 10.185 -3.465 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.240 13.318 -0.594 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.951 13.455 -2.382 1.00 0.00 H new ATOM 159 N LYS A 14 -7.686 7.577 0.047 1.00 0.00 N ATOM 160 CA LYS A 14 -8.631 6.833 0.871 1.00 0.00 C ATOM 161 C LYS A 14 -8.734 5.383 0.408 1.00 0.00 C ATOM 162 O LYS A 14 -9.096 5.111 -0.737 1.00 0.00 O ATOM 163 CB LYS A 14 -10.011 7.494 0.824 1.00 0.00 C ATOM 164 CG LYS A 14 -11.098 6.682 1.507 1.00 0.00 C ATOM 165 CD LYS A 14 -12.463 6.955 0.899 1.00 0.00 C ATOM 166 CE LYS A 14 -13.562 6.210 1.640 1.00 0.00 C ATOM 167 NZ LYS A 14 -14.881 6.889 1.504 1.00 0.00 N ATOM 0 H LYS A 14 -7.527 7.177 -0.878 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.265 6.843 1.898 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.951 8.475 1.296 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.291 7.658 -0.217 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.867 5.620 1.423 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.118 6.921 2.570 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.666 8.026 0.925 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.462 6.656 -0.149 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.635 5.193 1.254 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.300 6.132 2.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -15.604 6.351 2.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -14.818 7.851 1.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -15.143 6.940 0.499 1.00 0.00 H new ATOM 181 N CYS A 15 -8.415 4.456 1.305 1.00 0.00 N ATOM 182 CA CYS A 15 -8.473 3.034 0.988 1.00 0.00 C ATOM 183 C CYS A 15 -9.919 2.556 0.894 1.00 0.00 C ATOM 184 O CYS A 15 -10.614 2.445 1.903 1.00 0.00 O ATOM 185 CB CYS A 15 -7.724 2.224 2.049 1.00 0.00 C ATOM 186 SG CYS A 15 -7.297 0.532 1.527 1.00 0.00 S ATOM 0 H CYS A 15 -8.114 4.664 2.257 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.996 2.883 0.020 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -6.809 2.753 2.315 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.336 2.172 2.950 1.00 0.00 H new ATOM 191 N ASN A 16 -10.364 2.274 -0.326 1.00 0.00 N ATOM 192 CA ASN A 16 -11.727 1.807 -0.553 1.00 0.00 C ATOM 193 C ASN A 16 -11.923 0.403 0.010 1.00 0.00 C ATOM 194 O ASN A 16 -12.961 0.099 0.597 1.00 0.00 O ATOM 195 CB ASN A 16 -12.050 1.818 -2.049 1.00 0.00 C ATOM 196 CG ASN A 16 -10.965 1.160 -2.879 1.00 0.00 C ATOM 197 OD1 ASN A 16 -10.862 -0.066 -2.926 1.00 0.00 O ATOM 198 ND2 ASN A 16 -10.149 1.974 -3.539 1.00 0.00 N ATOM 0 H ASN A 16 -9.801 2.361 -1.172 1.00 0.00 H new ATOM 0 HA ASN A 16 -12.407 2.484 -0.036 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -12.996 1.303 -2.218 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -12.184 2.847 -2.381 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -9.400 1.589 -4.114 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -10.272 2.984 -3.471 1.00 0.00 H new ATOM 205 N GLU A 17 -10.917 -0.447 -0.172 1.00 0.00 N ATOM 206 CA GLU A 17 -10.980 -1.819 0.318 1.00 0.00 C ATOM 207 C GLU A 17 -11.519 -1.863 1.745 1.00 0.00 C ATOM 208 O GLU A 17 -12.556 -2.473 2.010 1.00 0.00 O ATOM 209 CB GLU A 17 -9.594 -2.467 0.265 1.00 0.00 C ATOM 210 CG GLU A 17 -9.631 -3.962 -0.004 1.00 0.00 C ATOM 211 CD GLU A 17 -8.340 -4.656 0.382 1.00 0.00 C ATOM 212 OE1 GLU A 17 -7.260 -4.075 0.142 1.00 0.00 O ATOM 213 OE2 GLU A 17 -8.408 -5.779 0.923 1.00 0.00 O ATOM 0 H GLU A 17 -10.050 -0.210 -0.654 1.00 0.00 H new ATOM 0 HA GLU A 17 -11.660 -2.377 -0.326 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -9.004 -1.981 -0.512 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.083 -2.289 1.211 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.458 -4.407 0.550 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.828 -4.132 -1.062 1.00 0.00 H new ATOM 220 N CYS A 18 -10.809 -1.213 2.660 1.00 0.00 N ATOM 221 CA CYS A 18 -11.214 -1.177 4.060 1.00 0.00 C ATOM 222 C CYS A 18 -12.077 0.048 4.346 1.00 0.00 C ATOM 223 O CYS A 18 -13.120 -0.051 4.991 1.00 0.00 O ATOM 224 CB CYS A 18 -9.983 -1.170 4.969 1.00 0.00 C ATOM 225 SG CYS A 18 -8.875 0.253 4.709 1.00 0.00 S ATOM 0 H CYS A 18 -9.949 -0.703 2.457 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.804 -2.071 4.264 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.312 -1.176 6.008 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.420 -2.089 4.808 1.00 0.00 H new ATOM 230 N GLY A 19 -11.634 1.204 3.860 1.00 0.00 N ATOM 231 CA GLY A 19 -12.378 2.432 4.073 1.00 0.00 C ATOM 232 C GLY A 19 -11.649 3.401 4.981 1.00 0.00 C ATOM 233 O GLY A 19 -12.226 3.925 5.934 1.00 0.00 O ATOM 0 H GLY A 19 -10.774 1.312 3.323 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -12.566 2.911 3.112 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -13.350 2.194 4.506 1.00 0.00 H new ATOM 237 N LYS A 20 -10.375 3.639 4.689 1.00 0.00 N ATOM 238 CA LYS A 20 -9.564 4.552 5.486 1.00 0.00 C ATOM 239 C LYS A 20 -9.185 5.790 4.679 1.00 0.00 C ATOM 240 O LYS A 20 -9.427 5.856 3.474 1.00 0.00 O ATOM 241 CB LYS A 20 -8.299 3.845 5.979 1.00 0.00 C ATOM 242 CG LYS A 20 -8.479 3.137 7.311 1.00 0.00 C ATOM 243 CD LYS A 20 -7.145 2.709 7.900 1.00 0.00 C ATOM 244 CE LYS A 20 -7.296 2.233 9.336 1.00 0.00 C ATOM 245 NZ LYS A 20 -7.613 0.779 9.408 1.00 0.00 N ATOM 0 H LYS A 20 -9.881 3.212 3.905 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.156 4.867 6.345 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.984 3.118 5.230 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.496 4.577 6.071 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.991 3.799 8.010 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.116 2.263 7.176 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.718 1.910 7.294 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.446 3.544 7.864 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.374 2.431 9.883 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.086 2.802 9.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.708 0.493 10.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.506 0.593 8.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.847 0.234 8.963 1.00 0.00 H new ATOM 259 N VAL A 21 -8.587 6.769 5.351 1.00 0.00 N ATOM 260 CA VAL A 21 -8.172 8.003 4.696 1.00 0.00 C ATOM 261 C VAL A 21 -6.823 8.478 5.223 1.00 0.00 C ATOM 262 O VAL A 21 -6.540 8.378 6.417 1.00 0.00 O ATOM 263 CB VAL A 21 -9.212 9.122 4.897 1.00 0.00 C ATOM 264 CG1 VAL A 21 -8.767 10.396 4.194 1.00 0.00 C ATOM 265 CG2 VAL A 21 -10.577 8.676 4.397 1.00 0.00 C ATOM 0 H VAL A 21 -8.379 6.731 6.349 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.086 7.783 3.632 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.293 9.333 5.963 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -9.513 11.175 4.347 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -7.812 10.723 4.604 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.657 10.203 3.127 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -11.299 9.478 4.547 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.515 8.437 3.335 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -10.896 7.793 4.950 1.00 0.00 H new ATOM 275 N PHE A 22 -5.992 8.995 4.324 1.00 0.00 N ATOM 276 CA PHE A 22 -4.670 9.486 4.697 1.00 0.00 C ATOM 277 C PHE A 22 -4.386 10.835 4.044 1.00 0.00 C ATOM 278 O PHE A 22 -4.882 11.129 2.956 1.00 0.00 O ATOM 279 CB PHE A 22 -3.595 8.475 4.294 1.00 0.00 C ATOM 280 CG PHE A 22 -3.961 7.053 4.608 1.00 0.00 C ATOM 281 CD1 PHE A 22 -4.639 6.277 3.682 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.627 6.492 5.831 1.00 0.00 C ATOM 283 CE1 PHE A 22 -4.977 4.967 3.968 1.00 0.00 C ATOM 284 CE2 PHE A 22 -3.962 5.183 6.122 1.00 0.00 C ATOM 285 CZ PHE A 22 -4.639 4.420 5.190 1.00 0.00 C ATOM 0 H PHE A 22 -6.211 9.085 3.332 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.650 9.615 5.779 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.406 8.565 3.224 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.665 8.723 4.804 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.907 6.700 2.725 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.099 7.084 6.564 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.505 4.373 3.237 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.695 4.757 7.078 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.903 3.398 5.417 1.00 0.00 H new ATOM 295 N THR A 23 -3.585 11.655 4.718 1.00 0.00 N ATOM 296 CA THR A 23 -3.236 12.974 4.205 1.00 0.00 C ATOM 297 C THR A 23 -2.126 12.883 3.164 1.00 0.00 C ATOM 298 O THR A 23 -2.139 13.605 2.167 1.00 0.00 O ATOM 299 CB THR A 23 -2.785 13.915 5.338 1.00 0.00 C ATOM 300 OG1 THR A 23 -1.799 13.267 6.150 1.00 0.00 O ATOM 301 CG2 THR A 23 -3.967 14.330 6.201 1.00 0.00 C ATOM 0 H THR A 23 -3.166 11.429 5.620 1.00 0.00 H new ATOM 0 HA THR A 23 -4.134 13.380 3.740 1.00 0.00 H new ATOM 0 HB THR A 23 -2.354 14.809 4.887 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.516 13.872 6.867 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.623 14.994 6.994 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.702 14.849 5.586 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.424 13.444 6.642 1.00 0.00 H new ATOM 309 N GLN A 24 -1.170 11.992 3.401 1.00 0.00 N ATOM 310 CA GLN A 24 -0.053 11.808 2.481 1.00 0.00 C ATOM 311 C GLN A 24 -0.280 10.595 1.586 1.00 0.00 C ATOM 312 O GLN A 24 -0.995 9.664 1.954 1.00 0.00 O ATOM 313 CB GLN A 24 1.254 11.645 3.260 1.00 0.00 C ATOM 314 CG GLN A 24 2.494 11.959 2.438 1.00 0.00 C ATOM 315 CD GLN A 24 3.779 11.727 3.209 1.00 0.00 C ATOM 316 OE1 GLN A 24 3.781 11.698 4.440 1.00 0.00 O ATOM 317 NE2 GLN A 24 4.881 11.560 2.487 1.00 0.00 N ATOM 0 H GLN A 24 -1.146 11.386 4.221 1.00 0.00 H new ATOM 0 HA GLN A 24 0.016 12.694 1.850 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.231 12.298 4.132 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.322 10.622 3.629 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.497 11.341 1.540 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.454 12.998 2.109 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.833 11.592 1.469 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.775 11.400 2.951 1.00 0.00 H new ATOM 326 N ASN A 25 0.334 10.613 0.407 1.00 0.00 N ATOM 327 CA ASN A 25 0.198 9.514 -0.543 1.00 0.00 C ATOM 328 C ASN A 25 0.920 8.268 -0.039 1.00 0.00 C ATOM 329 O ASN A 25 0.409 7.153 -0.152 1.00 0.00 O ATOM 330 CB ASN A 25 0.753 9.921 -1.909 1.00 0.00 C ATOM 331 CG ASN A 25 2.053 10.695 -1.798 1.00 0.00 C ATOM 332 OD1 ASN A 25 1.951 11.982 -1.487 1.00 0.00 O flip ATOM 333 ND2 ASN A 25 3.136 10.141 -1.989 1.00 0.00 N flip ATOM 0 H ASN A 25 0.930 11.376 0.087 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.862 9.283 -0.644 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.915 9.028 -2.513 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.015 10.529 -2.432 1.00 0.00 H new ATOM 0 HD21 ASN A 25 3.167 9.149 -2.226 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.002 10.674 -1.910 1.00 0.00 H new ATOM 340 N SER A 26 2.111 8.464 0.517 1.00 0.00 N ATOM 341 CA SER A 26 2.905 7.357 1.035 1.00 0.00 C ATOM 342 C SER A 26 2.125 6.575 2.088 1.00 0.00 C ATOM 343 O SER A 26 2.231 5.351 2.175 1.00 0.00 O ATOM 344 CB SER A 26 4.214 7.876 1.635 1.00 0.00 C ATOM 345 OG SER A 26 4.970 8.586 0.669 1.00 0.00 O ATOM 0 H SER A 26 2.547 9.380 0.620 1.00 0.00 H new ATOM 0 HA SER A 26 3.134 6.688 0.206 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.997 8.527 2.482 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.800 7.040 2.017 1.00 0.00 H new ATOM 0 HG SER A 26 5.801 8.909 1.077 1.00 0.00 H new ATOM 351 N HIS A 27 1.341 7.291 2.888 1.00 0.00 N ATOM 352 CA HIS A 27 0.542 6.666 3.936 1.00 0.00 C ATOM 353 C HIS A 27 -0.447 5.668 3.342 1.00 0.00 C ATOM 354 O HIS A 27 -0.623 4.566 3.863 1.00 0.00 O ATOM 355 CB HIS A 27 -0.208 7.730 4.738 1.00 0.00 C ATOM 356 CG HIS A 27 0.642 8.418 5.761 1.00 0.00 C ATOM 357 ND1 HIS A 27 0.362 9.678 6.248 1.00 0.00 N ATOM 358 CD2 HIS A 27 1.770 8.015 6.391 1.00 0.00 C ATOM 359 CE1 HIS A 27 1.282 10.020 7.132 1.00 0.00 C ATOM 360 NE2 HIS A 27 2.148 9.028 7.238 1.00 0.00 N ATOM 0 H HIS A 27 1.242 8.305 2.830 1.00 0.00 H new ATOM 0 HA HIS A 27 1.217 6.129 4.602 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.610 8.475 4.051 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.058 7.265 5.237 1.00 0.00 H new ATOM 0 HD2 HIS A 27 2.278 7.072 6.253 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.320 10.952 7.676 1.00 0.00 H new ATOM 0 HE2 HIS A 27 2.964 9.016 7.849 1.00 0.00 H new ATOM 368 N LEU A 28 -1.092 6.061 2.249 1.00 0.00 N ATOM 369 CA LEU A 28 -2.065 5.202 1.584 1.00 0.00 C ATOM 370 C LEU A 28 -1.377 4.018 0.911 1.00 0.00 C ATOM 371 O LEU A 28 -1.733 2.864 1.147 1.00 0.00 O ATOM 372 CB LEU A 28 -2.858 6.001 0.548 1.00 0.00 C ATOM 373 CG LEU A 28 -3.769 5.189 -0.373 1.00 0.00 C ATOM 374 CD1 LEU A 28 -4.862 4.500 0.429 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.375 6.082 -1.446 1.00 0.00 C ATOM 0 H LEU A 28 -0.959 6.969 1.805 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.750 4.819 2.340 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.468 6.735 1.074 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.153 6.557 -0.070 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.168 4.423 -0.863 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.500 3.927 -0.243 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.409 3.829 1.159 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.461 5.249 0.947 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.020 5.487 -2.092 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.961 6.871 -0.975 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.578 6.528 -2.041 1.00 0.00 H new ATOM 387 N ALA A 29 -0.388 4.314 0.074 1.00 0.00 N ATOM 388 CA ALA A 29 0.354 3.274 -0.629 1.00 0.00 C ATOM 389 C ALA A 29 0.990 2.295 0.351 1.00 0.00 C ATOM 390 O ALA A 29 0.939 1.082 0.152 1.00 0.00 O ATOM 391 CB ALA A 29 1.418 3.897 -1.521 1.00 0.00 C ATOM 0 H ALA A 29 -0.082 5.265 -0.134 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.348 2.719 -1.252 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.964 3.109 -2.040 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.943 4.551 -2.252 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.110 4.477 -0.911 1.00 0.00 H new ATOM 397 N ASN A 30 1.590 2.830 1.410 1.00 0.00 N ATOM 398 CA ASN A 30 2.237 2.002 2.421 1.00 0.00 C ATOM 399 C ASN A 30 1.202 1.305 3.298 1.00 0.00 C ATOM 400 O ASN A 30 1.539 0.441 4.108 1.00 0.00 O ATOM 401 CB ASN A 30 3.167 2.853 3.288 1.00 0.00 C ATOM 402 CG ASN A 30 4.241 2.026 3.969 1.00 0.00 C ATOM 403 OD1 ASN A 30 4.175 1.773 5.172 1.00 0.00 O ATOM 404 ND2 ASN A 30 5.237 1.602 3.200 1.00 0.00 N ATOM 0 H ASN A 30 1.641 3.833 1.590 1.00 0.00 H new ATOM 0 HA ASN A 30 2.825 1.240 1.909 1.00 0.00 H new ATOM 0 HB2 ASN A 30 3.638 3.617 2.669 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.579 3.373 4.044 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.989 1.042 3.602 1.00 0.00 H new ATOM 0 HD22 ASN A 30 5.250 1.836 2.207 1.00 0.00 H new ATOM 411 N HIS A 31 -0.060 1.687 3.131 1.00 0.00 N ATOM 412 CA HIS A 31 -1.146 1.098 3.907 1.00 0.00 C ATOM 413 C HIS A 31 -1.812 -0.037 3.135 1.00 0.00 C ATOM 414 O HIS A 31 -1.907 -1.161 3.627 1.00 0.00 O ATOM 415 CB HIS A 31 -2.183 2.164 4.264 1.00 0.00 C ATOM 416 CG HIS A 31 -3.533 1.602 4.588 1.00 0.00 C ATOM 417 ND1 HIS A 31 -3.885 1.171 5.849 1.00 0.00 N ATOM 418 CD2 HIS A 31 -4.620 1.404 3.806 1.00 0.00 C ATOM 419 CE1 HIS A 31 -5.130 0.729 5.829 1.00 0.00 C ATOM 420 NE2 HIS A 31 -5.599 0.860 4.601 1.00 0.00 N ATOM 0 H HIS A 31 -0.356 2.401 2.466 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.723 0.691 4.825 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.823 2.738 5.118 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.279 2.860 3.430 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -3.279 1.190 6.669 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.702 1.631 2.753 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.672 0.329 6.673 1.00 0.00 H new ATOM 428 N GLN A 32 -2.270 0.265 1.925 1.00 0.00 N ATOM 429 CA GLN A 32 -2.928 -0.730 1.087 1.00 0.00 C ATOM 430 C GLN A 32 -2.190 -2.064 1.145 1.00 0.00 C ATOM 431 O GLN A 32 -2.776 -3.119 0.903 1.00 0.00 O ATOM 432 CB GLN A 32 -3.005 -0.239 -0.360 1.00 0.00 C ATOM 433 CG GLN A 32 -4.076 0.815 -0.588 1.00 0.00 C ATOM 434 CD GLN A 32 -3.932 1.513 -1.926 1.00 0.00 C ATOM 435 OE1 GLN A 32 -2.821 1.723 -2.413 1.00 0.00 O ATOM 436 NE2 GLN A 32 -5.058 1.877 -2.529 1.00 0.00 N ATOM 0 H GLN A 32 -2.198 1.191 1.503 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.939 -0.877 1.467 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.037 0.170 -0.648 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.199 -1.089 -1.014 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -5.059 0.347 -0.530 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -4.028 1.555 0.211 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.958 1.683 -2.089 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.023 2.350 -3.432 1.00 0.00 H new ATOM 445 N ARG A 33 -0.902 -2.008 1.467 1.00 0.00 N ATOM 446 CA ARG A 33 -0.084 -3.212 1.555 1.00 0.00 C ATOM 447 C ARG A 33 -0.706 -4.223 2.515 1.00 0.00 C ATOM 448 O ARG A 33 -0.745 -5.420 2.230 1.00 0.00 O ATOM 449 CB ARG A 33 1.331 -2.860 2.016 1.00 0.00 C ATOM 450 CG ARG A 33 1.426 -2.531 3.497 1.00 0.00 C ATOM 451 CD ARG A 33 2.870 -2.350 3.936 1.00 0.00 C ATOM 452 NE ARG A 33 2.998 -2.303 5.390 1.00 0.00 N ATOM 453 CZ ARG A 33 4.161 -2.187 6.022 1.00 0.00 C ATOM 454 NH1 ARG A 33 5.290 -2.105 5.331 1.00 0.00 N ATOM 455 NH2 ARG A 33 4.196 -2.152 7.348 1.00 0.00 N ATOM 0 H ARG A 33 -0.402 -1.142 1.671 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.035 -3.661 0.563 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.994 -3.696 1.795 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.690 -2.007 1.440 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.864 -1.620 3.705 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.965 -3.330 4.078 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.473 -3.170 3.545 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.267 -1.430 3.507 1.00 0.00 H new ATOM 0 HE ARG A 33 2.148 -2.362 5.951 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.267 -2.131 4.312 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.181 -2.016 5.819 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.330 -2.214 7.883 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.089 -2.063 7.832 1.00 0.00 H new ATOM 469 N ILE A 34 -1.190 -3.732 3.651 1.00 0.00 N ATOM 470 CA ILE A 34 -1.810 -4.592 4.651 1.00 0.00 C ATOM 471 C ILE A 34 -2.757 -5.596 4.002 1.00 0.00 C ATOM 472 O ILE A 34 -2.950 -6.701 4.509 1.00 0.00 O ATOM 473 CB ILE A 34 -2.588 -3.771 5.696 1.00 0.00 C ATOM 474 CG1 ILE A 34 -3.850 -3.173 5.070 1.00 0.00 C ATOM 475 CG2 ILE A 34 -1.705 -2.674 6.271 1.00 0.00 C ATOM 476 CD1 ILE A 34 -4.852 -2.677 6.088 1.00 0.00 C ATOM 0 H ILE A 34 -1.165 -2.744 3.902 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.003 -5.128 5.150 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.887 -4.434 6.508 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.566 -2.346 4.419 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.325 -3.926 4.441 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.269 -2.102 7.008 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.833 -3.121 6.748 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.380 -2.011 5.469 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.721 -2.266 5.573 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.165 -3.505 6.724 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.394 -1.901 6.702 1.00 0.00 H new ATOM 488 N HIS A 35 -3.345 -5.203 2.876 1.00 0.00 N ATOM 489 CA HIS A 35 -4.271 -6.070 2.155 1.00 0.00 C ATOM 490 C HIS A 35 -3.550 -6.838 1.052 1.00 0.00 C ATOM 491 O HIS A 35 -4.058 -6.969 -0.062 1.00 0.00 O ATOM 492 CB HIS A 35 -5.412 -5.246 1.557 1.00 0.00 C ATOM 493 CG HIS A 35 -5.988 -4.242 2.508 1.00 0.00 C ATOM 494 ND1 HIS A 35 -6.805 -4.587 3.564 1.00 0.00 N ATOM 495 CD2 HIS A 35 -5.860 -2.896 2.558 1.00 0.00 C ATOM 496 CE1 HIS A 35 -7.155 -3.496 4.221 1.00 0.00 C ATOM 497 NE2 HIS A 35 -6.595 -2.456 3.631 1.00 0.00 N ATOM 0 H HIS A 35 -3.197 -4.291 2.444 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.683 -6.789 2.863 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.048 -4.727 0.670 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -6.204 -5.920 1.230 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -7.094 -5.536 3.801 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.286 -2.282 1.880 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.791 -3.461 5.093 1.00 0.00 H new ATOM 505 N THR A 36 -2.361 -7.342 1.368 1.00 0.00 N ATOM 506 CA THR A 36 -1.569 -8.095 0.404 1.00 0.00 C ATOM 507 C THR A 36 -1.982 -9.562 0.379 1.00 0.00 C ATOM 508 O THR A 36 -2.200 -10.138 -0.686 1.00 0.00 O ATOM 509 CB THR A 36 -0.064 -8.002 0.719 1.00 0.00 C ATOM 510 OG1 THR A 36 0.133 -7.847 2.129 1.00 0.00 O ATOM 511 CG2 THR A 36 0.572 -6.835 -0.019 1.00 0.00 C ATOM 0 H THR A 36 -1.925 -7.242 2.285 1.00 0.00 H new ATOM 0 HA THR A 36 -1.756 -7.651 -0.574 1.00 0.00 H new ATOM 0 HB THR A 36 0.412 -8.924 0.386 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.100 -6.895 2.361 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.635 -6.790 0.219 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.446 -6.972 -1.093 1.00 0.00 H new ATOM 0 HG23 THR A 36 0.092 -5.906 0.287 1.00 0.00 H new ATOM 519 N GLY A 37 -2.088 -10.163 1.560 1.00 0.00 N ATOM 520 CA GLY A 37 -2.476 -11.558 1.651 1.00 0.00 C ATOM 521 C GLY A 37 -1.925 -12.388 0.508 1.00 0.00 C ATOM 522 O GLY A 37 -0.848 -12.102 -0.014 1.00 0.00 O ATOM 0 H GLY A 37 -1.912 -9.708 2.456 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.124 -11.969 2.597 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.564 -11.630 1.657 1.00 0.00 H new ATOM 526 N VAL A 38 -2.665 -13.422 0.119 1.00 0.00 N ATOM 527 CA VAL A 38 -2.245 -14.297 -0.969 1.00 0.00 C ATOM 528 C VAL A 38 -2.949 -13.932 -2.271 1.00 0.00 C ATOM 529 O VAL A 38 -4.174 -13.811 -2.314 1.00 0.00 O ATOM 530 CB VAL A 38 -2.527 -15.775 -0.641 1.00 0.00 C ATOM 531 CG1 VAL A 38 -4.019 -16.005 -0.453 1.00 0.00 C ATOM 532 CG2 VAL A 38 -1.974 -16.677 -1.734 1.00 0.00 C ATOM 0 H VAL A 38 -3.559 -13.674 0.542 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.171 -14.159 -1.090 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.025 -16.024 0.294 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -4.199 -17.055 -0.222 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -4.382 -15.386 0.367 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -4.546 -15.740 -1.369 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -2.182 -17.718 -1.486 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.446 -16.429 -2.684 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -0.897 -16.532 -1.815 1.00 0.00 H new ATOM 542 N LYS A 39 -2.168 -13.759 -3.331 1.00 0.00 N ATOM 543 CA LYS A 39 -2.716 -13.410 -4.637 1.00 0.00 C ATOM 544 C LYS A 39 -2.277 -14.414 -5.697 1.00 0.00 C ATOM 545 O LYS A 39 -1.206 -15.015 -5.612 1.00 0.00 O ATOM 546 CB LYS A 39 -2.272 -12.001 -5.039 1.00 0.00 C ATOM 547 CG LYS A 39 -0.817 -11.921 -5.467 1.00 0.00 C ATOM 548 CD LYS A 39 0.116 -11.896 -4.268 1.00 0.00 C ATOM 549 CE LYS A 39 1.417 -11.176 -4.589 1.00 0.00 C ATOM 550 NZ LYS A 39 1.190 -9.743 -4.923 1.00 0.00 N ATOM 0 H LYS A 39 -1.153 -13.855 -3.312 1.00 0.00 H new ATOM 0 HA LYS A 39 -3.803 -13.436 -4.566 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -2.902 -11.650 -5.856 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.433 -11.325 -4.199 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -0.575 -12.775 -6.100 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -0.662 -11.025 -6.068 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -0.378 -11.402 -3.432 1.00 0.00 H new ATOM 0 HD3 LYS A 39 0.332 -12.917 -3.952 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.092 -11.248 -3.736 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.909 -11.671 -5.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 2.048 -9.196 -4.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 0.968 -9.653 -5.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.396 -9.377 -4.360 1.00 0.00 H new ATOM 564 N PRO A 40 -3.121 -14.601 -6.723 1.00 0.00 N ATOM 565 CA PRO A 40 -2.840 -15.531 -7.820 1.00 0.00 C ATOM 566 C PRO A 40 -1.706 -15.045 -8.716 1.00 0.00 C ATOM 567 O PRO A 40 -1.238 -13.914 -8.582 1.00 0.00 O ATOM 568 CB PRO A 40 -4.158 -15.569 -8.599 1.00 0.00 C ATOM 569 CG PRO A 40 -4.814 -14.266 -8.297 1.00 0.00 C ATOM 570 CD PRO A 40 -4.415 -13.919 -6.889 1.00 0.00 C ATOM 0 HA PRO A 40 -2.516 -16.506 -7.455 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.983 -15.685 -9.668 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.780 -16.407 -8.285 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.490 -13.495 -8.996 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -5.897 -14.344 -8.388 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -4.322 -12.842 -6.752 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -5.150 -14.270 -6.165 1.00 0.00 H new ATOM 578 N SER A 41 -1.268 -15.906 -9.629 1.00 0.00 N ATOM 579 CA SER A 41 -0.186 -15.565 -10.545 1.00 0.00 C ATOM 580 C SER A 41 0.952 -14.867 -9.805 1.00 0.00 C ATOM 581 O SER A 41 1.526 -13.898 -10.299 1.00 0.00 O ATOM 582 CB SER A 41 -0.705 -14.667 -11.669 1.00 0.00 C ATOM 583 OG SER A 41 -1.816 -15.257 -12.321 1.00 0.00 O ATOM 0 H SER A 41 -1.646 -16.845 -9.754 1.00 0.00 H new ATOM 0 HA SER A 41 0.197 -16.490 -10.976 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.991 -13.698 -11.261 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.091 -14.487 -12.391 1.00 0.00 H new ATOM 0 HG SER A 41 -2.130 -14.663 -13.034 1.00 0.00 H new ATOM 589 N GLY A 42 1.272 -15.369 -8.616 1.00 0.00 N ATOM 590 CA GLY A 42 2.339 -14.783 -7.827 1.00 0.00 C ATOM 591 C GLY A 42 3.271 -15.827 -7.245 1.00 0.00 C ATOM 592 O GLY A 42 2.859 -16.934 -6.898 1.00 0.00 O ATOM 0 H GLY A 42 0.811 -16.171 -8.186 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.912 -14.096 -8.450 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.907 -14.195 -7.018 1.00 0.00 H new ATOM 596 N PRO A 43 4.561 -15.478 -7.133 1.00 0.00 N ATOM 597 CA PRO A 43 5.582 -16.380 -6.591 1.00 0.00 C ATOM 598 C PRO A 43 5.413 -16.613 -5.094 1.00 0.00 C ATOM 599 O PRO A 43 4.821 -15.793 -4.391 1.00 0.00 O ATOM 600 CB PRO A 43 6.893 -15.643 -6.874 1.00 0.00 C ATOM 601 CG PRO A 43 6.511 -14.205 -6.949 1.00 0.00 C ATOM 602 CD PRO A 43 5.124 -14.175 -7.527 1.00 0.00 C ATOM 0 HA PRO A 43 5.530 -17.372 -7.040 1.00 0.00 H new ATOM 0 HB2 PRO A 43 7.624 -15.818 -6.084 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.344 -15.982 -7.807 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.532 -13.744 -5.962 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.207 -13.648 -7.576 1.00 0.00 H new ATOM 0 HD2 PRO A 43 4.539 -13.347 -7.126 1.00 0.00 H new ATOM 0 HD3 PRO A 43 5.143 -14.057 -8.610 1.00 0.00 H new ATOM 610 N SER A 44 5.938 -17.734 -4.611 1.00 0.00 N ATOM 611 CA SER A 44 5.843 -18.076 -3.196 1.00 0.00 C ATOM 612 C SER A 44 6.492 -16.998 -2.332 1.00 0.00 C ATOM 613 O SER A 44 7.683 -16.716 -2.463 1.00 0.00 O ATOM 614 CB SER A 44 6.508 -19.428 -2.930 1.00 0.00 C ATOM 615 OG SER A 44 7.920 -19.321 -2.986 1.00 0.00 O ATOM 0 H SER A 44 6.434 -18.421 -5.178 1.00 0.00 H new ATOM 0 HA SER A 44 4.787 -18.141 -2.933 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.207 -19.799 -1.950 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.166 -20.156 -3.665 1.00 0.00 H new ATOM 0 HG SER A 44 8.176 -18.375 -3.012 1.00 0.00 H new ATOM 621 N SER A 45 5.699 -16.400 -1.449 1.00 0.00 N ATOM 622 CA SER A 45 6.194 -15.351 -0.566 1.00 0.00 C ATOM 623 C SER A 45 6.674 -15.937 0.758 1.00 0.00 C ATOM 624 O SER A 45 6.193 -16.980 1.199 1.00 0.00 O ATOM 625 CB SER A 45 5.099 -14.313 -0.309 1.00 0.00 C ATOM 626 OG SER A 45 5.615 -13.188 0.381 1.00 0.00 O ATOM 0 H SER A 45 4.711 -16.624 -1.326 1.00 0.00 H new ATOM 0 HA SER A 45 7.038 -14.866 -1.056 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.665 -13.995 -1.257 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.296 -14.764 0.274 1.00 0.00 H new ATOM 0 HG SER A 45 4.897 -12.539 0.532 1.00 0.00 H new ATOM 632 N GLY A 46 7.628 -15.258 1.388 1.00 0.00 N ATOM 633 CA GLY A 46 8.159 -15.726 2.655 1.00 0.00 C ATOM 634 C GLY A 46 7.326 -15.269 3.837 1.00 0.00 C ATOM 635 O GLY A 46 6.922 -14.108 3.872 1.00 0.00 O ATOM 0 H GLY A 46 8.043 -14.392 1.043 1.00 0.00 H new ATOM 0 HA2 GLY A 46 8.205 -16.815 2.646 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.181 -15.365 2.773 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 -6.877 -0.498 3.638 1.00 0.00 ZN