USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 307 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 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 35:sc= 1.02 USER MOD Single : A 5 SER OG : rot -90:sc= 0.388 USER MOD Single : A 6 SER OG : rot -56:sc= 0.0824 USER MOD Single : A 8 THR OG1 : rot -55:sc= 0.361 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0.0348 K(o=0.035,f=-0.54) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -144:sc= -0.306 (180deg=-2.76!) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.763 F(o=-2.1!,f=-0.76) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.243 USER MOD Single : A 26 CYS SG : rot 180:sc= -0.371 USER MOD Single : A 27 SER OG : rot 148:sc= 1.49 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot -31:sc= 0.0742 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= -0.114 USER MOD Single : A 45 SER OG : rot 33:sc= 0.09 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.804 -9.281 15.209 1.00 0.00 N ATOM 2 CA GLY A 1 -1.636 -8.585 15.717 1.00 0.00 C ATOM 3 C GLY A 1 -1.050 -7.621 14.705 1.00 0.00 C ATOM 4 O GLY A 1 -0.825 -7.983 13.550 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.167 -9.928 15.938 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.540 -8.589 14.962 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.543 -9.825 14.362 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.907 -8.038 16.620 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.877 -9.314 16.001 1.00 0.00 H new ATOM 8 N SER A 2 -0.804 -6.388 15.138 1.00 0.00 N ATOM 9 CA SER A 2 -0.246 -5.367 14.259 1.00 0.00 C ATOM 10 C SER A 2 1.214 -5.092 14.605 1.00 0.00 C ATOM 11 O SER A 2 1.516 -4.475 15.626 1.00 0.00 O ATOM 12 CB SER A 2 -1.058 -4.075 14.363 1.00 0.00 C ATOM 13 OG SER A 2 -0.445 -3.026 13.634 1.00 0.00 O ATOM 0 H SER A 2 -0.982 -6.072 16.091 1.00 0.00 H new ATOM 0 HA SER A 2 -0.296 -5.738 13.235 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.066 -4.244 13.984 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.155 -3.786 15.410 1.00 0.00 H new ATOM 0 HG SER A 2 -0.985 -2.212 13.716 1.00 0.00 H new ATOM 19 N SER A 3 2.117 -5.555 13.745 1.00 0.00 N ATOM 20 CA SER A 3 3.546 -5.363 13.961 1.00 0.00 C ATOM 21 C SER A 3 3.895 -3.878 14.001 1.00 0.00 C ATOM 22 O SER A 3 3.967 -3.217 12.966 1.00 0.00 O ATOM 23 CB SER A 3 4.347 -6.057 12.857 1.00 0.00 C ATOM 24 OG SER A 3 4.125 -5.439 11.601 1.00 0.00 O ATOM 0 H SER A 3 1.884 -6.065 12.893 1.00 0.00 H new ATOM 0 HA SER A 3 3.806 -5.805 14.923 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.409 -6.025 13.099 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.064 -7.108 12.804 1.00 0.00 H new ATOM 0 HG SER A 3 4.004 -4.475 11.728 1.00 0.00 H new ATOM 30 N GLY A 4 4.111 -3.360 15.206 1.00 0.00 N ATOM 31 CA GLY A 4 4.449 -1.957 15.361 1.00 0.00 C ATOM 32 C GLY A 4 5.575 -1.528 14.441 1.00 0.00 C ATOM 33 O GLY A 4 6.609 -2.191 14.363 1.00 0.00 O ATOM 0 H GLY A 4 4.058 -3.887 16.078 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.567 -1.349 15.159 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.736 -1.768 16.395 1.00 0.00 H new ATOM 37 N SER A 5 5.375 -0.415 13.742 1.00 0.00 N ATOM 38 CA SER A 5 6.380 0.099 12.819 1.00 0.00 C ATOM 39 C SER A 5 7.756 0.130 13.476 1.00 0.00 C ATOM 40 O SER A 5 8.736 -0.360 12.914 1.00 0.00 O ATOM 41 CB SER A 5 5.997 1.502 12.345 1.00 0.00 C ATOM 42 OG SER A 5 6.813 1.916 11.263 1.00 0.00 O ATOM 0 H SER A 5 4.526 0.148 13.797 1.00 0.00 H new ATOM 0 HA SER A 5 6.423 -0.569 11.959 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.951 1.513 12.040 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.096 2.208 13.170 1.00 0.00 H new ATOM 0 HG SER A 5 7.603 2.382 11.609 1.00 0.00 H new ATOM 48 N SER A 6 7.822 0.709 14.671 1.00 0.00 N ATOM 49 CA SER A 6 9.078 0.808 15.404 1.00 0.00 C ATOM 50 C SER A 6 10.244 1.058 14.453 1.00 0.00 C ATOM 51 O SER A 6 11.313 0.465 14.594 1.00 0.00 O ATOM 52 CB SER A 6 9.326 -0.470 16.208 1.00 0.00 C ATOM 53 OG SER A 6 10.308 -0.262 17.208 1.00 0.00 O ATOM 0 H SER A 6 7.020 1.117 15.152 1.00 0.00 H new ATOM 0 HA SER A 6 9.004 1.652 16.090 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.395 -0.798 16.671 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.648 -1.268 15.538 1.00 0.00 H new ATOM 0 HG SER A 6 11.131 0.071 16.794 1.00 0.00 H new ATOM 59 N GLY A 7 10.030 1.942 13.483 1.00 0.00 N ATOM 60 CA GLY A 7 11.071 2.255 12.522 1.00 0.00 C ATOM 61 C GLY A 7 10.528 2.933 11.279 1.00 0.00 C ATOM 62 O GLY A 7 9.378 3.373 11.255 1.00 0.00 O ATOM 0 H GLY A 7 9.154 2.447 13.346 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.812 2.903 12.991 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.585 1.337 12.236 1.00 0.00 H new ATOM 66 N THR A 8 11.357 3.019 10.244 1.00 0.00 N ATOM 67 CA THR A 8 10.955 3.650 8.993 1.00 0.00 C ATOM 68 C THR A 8 11.211 2.729 7.806 1.00 0.00 C ATOM 69 O THR A 8 11.638 3.176 6.742 1.00 0.00 O ATOM 70 CB THR A 8 11.702 4.978 8.769 1.00 0.00 C ATOM 71 OG1 THR A 8 11.091 5.709 7.700 1.00 0.00 O ATOM 72 CG2 THR A 8 13.168 4.727 8.445 1.00 0.00 C ATOM 0 H THR A 8 12.312 2.659 10.247 1.00 0.00 H new ATOM 0 HA THR A 8 9.886 3.851 9.069 1.00 0.00 H new ATOM 0 HB THR A 8 11.644 5.561 9.688 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.052 5.146 6.899 1.00 0.00 H new ATOM 0 HG21 THR A 8 13.675 5.680 8.291 1.00 0.00 H new ATOM 0 HG22 THR A 8 13.638 4.196 9.273 1.00 0.00 H new ATOM 0 HG23 THR A 8 13.243 4.126 7.539 1.00 0.00 H new ATOM 80 N GLY A 9 10.947 1.440 7.994 1.00 0.00 N ATOM 81 CA GLY A 9 11.154 0.476 6.929 1.00 0.00 C ATOM 82 C GLY A 9 10.257 0.731 5.734 1.00 0.00 C ATOM 83 O GLY A 9 9.177 0.151 5.628 1.00 0.00 O ATOM 0 H GLY A 9 10.593 1.046 8.866 1.00 0.00 H new ATOM 0 HA2 GLY A 9 12.196 0.509 6.611 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.969 -0.528 7.311 1.00 0.00 H new ATOM 87 N GLU A 10 10.704 1.601 4.835 1.00 0.00 N ATOM 88 CA GLU A 10 9.932 1.933 3.643 1.00 0.00 C ATOM 89 C GLU A 10 9.689 0.691 2.790 1.00 0.00 C ATOM 90 O GLU A 10 10.274 -0.365 3.029 1.00 0.00 O ATOM 91 CB GLU A 10 10.657 2.998 2.819 1.00 0.00 C ATOM 92 CG GLU A 10 11.949 2.506 2.189 1.00 0.00 C ATOM 93 CD GLU A 10 12.866 3.640 1.777 1.00 0.00 C ATOM 94 OE1 GLU A 10 13.553 4.199 2.658 1.00 0.00 O ATOM 95 OE2 GLU A 10 12.898 3.970 0.572 1.00 0.00 O ATOM 0 H GLU A 10 11.597 2.089 4.909 1.00 0.00 H new ATOM 0 HA GLU A 10 8.968 2.327 3.963 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.991 3.352 2.032 1.00 0.00 H new ATOM 0 HB3 GLU A 10 10.877 3.853 3.459 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.471 1.861 2.896 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.714 1.898 1.315 1.00 0.00 H new ATOM 102 N LYS A 11 8.821 0.827 1.793 1.00 0.00 N ATOM 103 CA LYS A 11 8.499 -0.282 0.902 1.00 0.00 C ATOM 104 C LYS A 11 8.240 0.217 -0.516 1.00 0.00 C ATOM 105 O LYS A 11 7.537 1.203 -0.734 1.00 0.00 O ATOM 106 CB LYS A 11 7.274 -1.039 1.419 1.00 0.00 C ATOM 107 CG LYS A 11 7.432 -1.557 2.838 1.00 0.00 C ATOM 108 CD LYS A 11 8.499 -2.636 2.922 1.00 0.00 C ATOM 109 CE LYS A 11 8.029 -3.935 2.287 1.00 0.00 C ATOM 110 NZ LYS A 11 8.695 -5.121 2.893 1.00 0.00 N ATOM 0 H LYS A 11 8.328 1.694 1.582 1.00 0.00 H new ATOM 0 HA LYS A 11 9.354 -0.958 0.880 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.406 -0.381 1.376 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.070 -1.879 0.755 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.694 -0.732 3.500 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.480 -1.957 3.188 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.405 -2.293 2.423 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.758 -2.813 3.966 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.949 -4.026 2.403 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.234 -3.911 1.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.348 -5.987 2.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.724 -5.047 2.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.479 -5.159 3.910 1.00 0.00 H new ATOM 124 N PRO A 12 8.821 -0.480 -1.504 1.00 0.00 N ATOM 125 CA PRO A 12 8.665 -0.126 -2.918 1.00 0.00 C ATOM 126 C PRO A 12 7.253 -0.389 -3.430 1.00 0.00 C ATOM 127 O PRO A 12 6.632 0.480 -4.042 1.00 0.00 O ATOM 128 CB PRO A 12 9.669 -1.042 -3.625 1.00 0.00 C ATOM 129 CG PRO A 12 9.826 -2.208 -2.711 1.00 0.00 C ATOM 130 CD PRO A 12 9.673 -1.666 -1.317 1.00 0.00 C ATOM 0 HA PRO A 12 8.837 0.936 -3.094 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.301 -1.352 -4.603 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.620 -0.536 -3.788 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.074 -2.970 -2.918 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.801 -2.678 -2.842 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.208 -2.394 -0.652 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.636 -1.404 -0.880 1.00 0.00 H new ATOM 138 N PHE A 13 6.751 -1.593 -3.175 1.00 0.00 N ATOM 139 CA PHE A 13 5.411 -1.970 -3.610 1.00 0.00 C ATOM 140 C PHE A 13 4.417 -1.873 -2.457 1.00 0.00 C ATOM 141 O PHE A 13 4.788 -2.011 -1.292 1.00 0.00 O ATOM 142 CB PHE A 13 5.417 -3.392 -4.175 1.00 0.00 C ATOM 143 CG PHE A 13 6.422 -3.598 -5.272 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.094 -3.324 -6.590 1.00 0.00 C ATOM 145 CD2 PHE A 13 7.695 -4.063 -4.985 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.017 -3.513 -7.602 1.00 0.00 C ATOM 147 CE2 PHE A 13 8.622 -4.254 -5.992 1.00 0.00 C ATOM 148 CZ PHE A 13 8.283 -3.977 -7.302 1.00 0.00 C ATOM 0 H PHE A 13 7.252 -2.324 -2.670 1.00 0.00 H new ATOM 0 HA PHE A 13 5.101 -1.277 -4.392 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.624 -4.094 -3.367 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.423 -3.627 -4.555 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.106 -2.959 -6.830 1.00 0.00 H new ATOM 0 HD2 PHE A 13 7.966 -4.279 -3.962 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.748 -3.298 -8.626 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.610 -4.619 -5.755 1.00 0.00 H new ATOM 0 HZ PHE A 13 9.007 -4.123 -8.090 1.00 0.00 H new ATOM 158 N GLN A 14 3.153 -1.633 -2.792 1.00 0.00 N ATOM 159 CA GLN A 14 2.106 -1.516 -1.784 1.00 0.00 C ATOM 160 C GLN A 14 0.752 -1.926 -2.356 1.00 0.00 C ATOM 161 O GLN A 14 0.545 -1.898 -3.569 1.00 0.00 O ATOM 162 CB GLN A 14 2.036 -0.083 -1.255 1.00 0.00 C ATOM 163 CG GLN A 14 0.882 0.156 -0.295 1.00 0.00 C ATOM 164 CD GLN A 14 0.893 1.552 0.296 1.00 0.00 C ATOM 165 OE1 GLN A 14 1.396 2.494 -0.318 1.00 0.00 O ATOM 166 NE2 GLN A 14 0.337 1.693 1.493 1.00 0.00 N ATOM 0 H GLN A 14 2.830 -1.516 -3.752 1.00 0.00 H new ATOM 0 HA GLN A 14 2.352 -2.188 -0.961 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.972 0.155 -0.751 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.944 0.602 -2.098 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.060 -0.005 -0.819 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.928 -0.576 0.511 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.068 0.885 1.966 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.315 2.609 1.940 1.00 0.00 H new ATOM 175 N CYS A 15 -0.166 -2.307 -1.474 1.00 0.00 N ATOM 176 CA CYS A 15 -1.500 -2.723 -1.890 1.00 0.00 C ATOM 177 C CYS A 15 -2.437 -1.524 -1.994 1.00 0.00 C ATOM 178 O CYS A 15 -2.581 -0.750 -1.047 1.00 0.00 O ATOM 179 CB CYS A 15 -2.068 -3.745 -0.903 1.00 0.00 C ATOM 180 SG CYS A 15 -3.359 -4.821 -1.607 1.00 0.00 S ATOM 0 H CYS A 15 -0.010 -2.336 -0.466 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.419 -3.184 -2.875 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.254 -4.367 -0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.480 -3.215 -0.045 1.00 0.00 H new ATOM 185 N LYS A 16 -3.073 -1.375 -3.151 1.00 0.00 N ATOM 186 CA LYS A 16 -3.998 -0.271 -3.380 1.00 0.00 C ATOM 187 C LYS A 16 -5.401 -0.629 -2.900 1.00 0.00 C ATOM 188 O LYS A 16 -6.351 0.120 -3.123 1.00 0.00 O ATOM 189 CB LYS A 16 -4.032 0.092 -4.866 1.00 0.00 C ATOM 190 CG LYS A 16 -2.666 0.417 -5.445 1.00 0.00 C ATOM 191 CD LYS A 16 -2.103 1.701 -4.858 1.00 0.00 C ATOM 192 CE LYS A 16 -0.752 2.045 -5.466 1.00 0.00 C ATOM 193 NZ LYS A 16 -0.893 2.853 -6.709 1.00 0.00 N ATOM 0 H LYS A 16 -2.965 -2.005 -3.945 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.647 0.589 -2.810 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.466 -0.738 -5.424 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.690 0.949 -5.007 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.980 -0.406 -5.246 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.742 0.514 -6.528 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.801 2.519 -5.033 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.001 1.595 -3.778 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.157 2.598 -4.739 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.210 1.126 -5.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.050 3.067 -7.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.439 2.316 -7.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.388 3.741 -6.491 1.00 0.00 H new ATOM 207 N GLU A 17 -5.521 -1.777 -2.241 1.00 0.00 N ATOM 208 CA GLU A 17 -6.809 -2.232 -1.730 1.00 0.00 C ATOM 209 C GLU A 17 -6.918 -1.980 -0.228 1.00 0.00 C ATOM 210 O GLU A 17 -7.847 -1.319 0.236 1.00 0.00 O ATOM 211 CB GLU A 17 -7.003 -3.721 -2.024 1.00 0.00 C ATOM 212 CG GLU A 17 -6.576 -4.125 -3.425 1.00 0.00 C ATOM 213 CD GLU A 17 -7.426 -3.479 -4.502 1.00 0.00 C ATOM 214 OE1 GLU A 17 -8.663 -3.647 -4.462 1.00 0.00 O ATOM 215 OE2 GLU A 17 -6.855 -2.806 -5.386 1.00 0.00 O ATOM 0 H GLU A 17 -4.743 -2.408 -2.049 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.592 -1.665 -2.234 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.435 -4.303 -1.298 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.054 -3.976 -1.886 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.532 -3.849 -3.577 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.636 -5.209 -3.521 1.00 0.00 H new ATOM 222 N CYS A 18 -5.962 -2.513 0.526 1.00 0.00 N ATOM 223 CA CYS A 18 -5.950 -2.349 1.974 1.00 0.00 C ATOM 224 C CYS A 18 -4.720 -1.563 2.422 1.00 0.00 C ATOM 225 O CYS A 18 -4.707 -0.972 3.500 1.00 0.00 O ATOM 226 CB CYS A 18 -5.975 -3.714 2.664 1.00 0.00 C ATOM 227 SG CYS A 18 -4.594 -4.807 2.199 1.00 0.00 S ATOM 0 H CYS A 18 -5.186 -3.062 0.157 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.841 -1.790 2.258 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.958 -3.564 3.743 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.915 -4.212 2.426 1.00 0.00 H new ATOM 232 N GLY A 19 -3.688 -1.563 1.584 1.00 0.00 N ATOM 233 CA GLY A 19 -2.468 -0.847 1.910 1.00 0.00 C ATOM 234 C GLY A 19 -1.323 -1.780 2.253 1.00 0.00 C ATOM 235 O GLY A 19 -0.220 -1.331 2.562 1.00 0.00 O ATOM 0 H GLY A 19 -3.675 -2.046 0.686 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.181 -0.220 1.066 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.655 -0.181 2.752 1.00 0.00 H new ATOM 239 N MET A 20 -1.586 -3.081 2.200 1.00 0.00 N ATOM 240 CA MET A 20 -0.568 -4.079 2.508 1.00 0.00 C ATOM 241 C MET A 20 0.687 -3.853 1.670 1.00 0.00 C ATOM 242 O MET A 20 0.613 -3.718 0.450 1.00 0.00 O ATOM 243 CB MET A 20 -1.113 -5.487 2.262 1.00 0.00 C ATOM 244 CG MET A 20 -1.846 -6.073 3.458 1.00 0.00 C ATOM 245 SD MET A 20 -0.726 -6.788 4.677 1.00 0.00 S ATOM 246 CE MET A 20 -0.025 -8.143 3.739 1.00 0.00 C ATOM 0 H MET A 20 -2.495 -3.469 1.947 1.00 0.00 H new ATOM 0 HA MET A 20 -0.303 -3.978 3.561 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.790 -5.462 1.408 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.287 -6.146 1.994 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.442 -5.293 3.932 1.00 0.00 H new ATOM 0 HG3 MET A 20 -2.540 -6.840 3.114 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.138 -8.996 4.398 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.712 -8.427 2.941 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.926 -7.832 3.306 1.00 0.00 H new ATOM 256 N ASN A 21 1.837 -3.813 2.334 1.00 0.00 N ATOM 257 CA ASN A 21 3.108 -3.602 1.649 1.00 0.00 C ATOM 258 C ASN A 21 3.816 -4.929 1.396 1.00 0.00 C ATOM 259 O ASN A 21 3.638 -5.893 2.142 1.00 0.00 O ATOM 260 CB ASN A 21 4.008 -2.680 2.474 1.00 0.00 C ATOM 261 CG ASN A 21 4.130 -3.130 3.917 1.00 0.00 C ATOM 262 OD1 ASN A 21 4.666 -4.328 4.119 1.00 0.00 O flip ATOM 263 ND2 ASN A 21 3.748 -2.409 4.838 1.00 0.00 N flip ATOM 0 H ASN A 21 1.916 -3.924 3.345 1.00 0.00 H new ATOM 0 HA ASN A 21 2.901 -3.132 0.688 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.999 -2.645 2.022 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.609 -1.666 2.445 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.342 -1.495 4.636 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.837 -2.725 5.804 1.00 0.00 H new ATOM 270 N PHE A 22 4.620 -4.973 0.339 1.00 0.00 N ATOM 271 CA PHE A 22 5.355 -6.182 -0.014 1.00 0.00 C ATOM 272 C PHE A 22 6.725 -5.836 -0.589 1.00 0.00 C ATOM 273 O PHE A 22 6.884 -4.833 -1.284 1.00 0.00 O ATOM 274 CB PHE A 22 4.559 -7.011 -1.024 1.00 0.00 C ATOM 275 CG PHE A 22 3.212 -7.441 -0.518 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.162 -6.540 -0.452 1.00 0.00 C ATOM 277 CD2 PHE A 22 2.996 -8.747 -0.108 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.921 -6.932 0.012 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.757 -9.145 0.357 1.00 0.00 C ATOM 280 CZ PHE A 22 0.718 -8.236 0.418 1.00 0.00 C ATOM 0 H PHE A 22 4.779 -4.185 -0.289 1.00 0.00 H new ATOM 0 HA PHE A 22 5.499 -6.769 0.893 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.427 -6.429 -1.936 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.137 -7.896 -1.292 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.315 -5.518 -0.767 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.805 -9.461 -0.152 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.111 -6.219 0.057 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.601 -10.166 0.673 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.251 -8.545 0.782 1.00 0.00 H new ATOM 290 N SER A 23 7.713 -6.676 -0.294 1.00 0.00 N ATOM 291 CA SER A 23 9.071 -6.458 -0.777 1.00 0.00 C ATOM 292 C SER A 23 9.167 -6.738 -2.274 1.00 0.00 C ATOM 293 O SER A 23 9.606 -5.888 -3.048 1.00 0.00 O ATOM 294 CB SER A 23 10.055 -7.350 -0.017 1.00 0.00 C ATOM 295 OG SER A 23 11.395 -6.987 -0.300 1.00 0.00 O ATOM 0 H SER A 23 7.598 -7.513 0.277 1.00 0.00 H new ATOM 0 HA SER A 23 9.328 -5.413 -0.602 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.871 -7.269 1.054 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.892 -8.392 -0.290 1.00 0.00 H new ATOM 0 HG SER A 23 12.004 -7.570 0.199 1.00 0.00 H new ATOM 301 N TRP A 24 8.752 -7.935 -2.673 1.00 0.00 N ATOM 302 CA TRP A 24 8.791 -8.328 -4.077 1.00 0.00 C ATOM 303 C TRP A 24 7.697 -7.622 -4.870 1.00 0.00 C ATOM 304 O TRP A 24 6.945 -6.814 -4.325 1.00 0.00 O ATOM 305 CB TRP A 24 8.635 -9.844 -4.208 1.00 0.00 C ATOM 306 CG TRP A 24 9.253 -10.605 -3.074 1.00 0.00 C ATOM 307 CD1 TRP A 24 8.723 -10.795 -1.829 1.00 0.00 C ATOM 308 CD2 TRP A 24 10.518 -11.275 -3.080 1.00 0.00 C ATOM 309 NE1 TRP A 24 9.582 -11.543 -1.062 1.00 0.00 N ATOM 310 CE2 TRP A 24 10.690 -11.851 -1.806 1.00 0.00 C ATOM 311 CE3 TRP A 24 11.520 -11.447 -4.038 1.00 0.00 C ATOM 312 CZ2 TRP A 24 11.825 -12.584 -1.468 1.00 0.00 C ATOM 313 CZ3 TRP A 24 12.646 -12.174 -3.701 1.00 0.00 C ATOM 314 CH2 TRP A 24 12.791 -12.736 -2.426 1.00 0.00 C ATOM 0 H TRP A 24 8.385 -8.650 -2.045 1.00 0.00 H new ATOM 0 HA TRP A 24 9.758 -8.033 -4.485 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.575 -10.089 -4.265 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.089 -10.169 -5.144 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.769 -10.413 -1.497 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.421 -11.824 -0.095 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.417 -11.019 -5.024 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 11.939 -13.017 -0.485 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 13.428 -12.311 -4.433 1.00 0.00 H new ATOM 0 HH2 TRP A 24 13.682 -13.300 -2.194 1.00 0.00 H new ATOM 325 N SER A 25 7.613 -7.931 -6.160 1.00 0.00 N ATOM 326 CA SER A 25 6.613 -7.322 -7.029 1.00 0.00 C ATOM 327 C SER A 25 5.425 -8.258 -7.228 1.00 0.00 C ATOM 328 O SER A 25 4.271 -7.856 -7.073 1.00 0.00 O ATOM 329 CB SER A 25 7.230 -6.969 -8.383 1.00 0.00 C ATOM 330 OG SER A 25 7.581 -8.137 -9.104 1.00 0.00 O ATOM 0 H SER A 25 8.226 -8.600 -6.627 1.00 0.00 H new ATOM 0 HA SER A 25 6.259 -6.409 -6.550 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.523 -6.377 -8.965 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.115 -6.351 -8.233 1.00 0.00 H new ATOM 0 HG SER A 25 7.972 -7.884 -9.966 1.00 0.00 H new ATOM 336 N CYS A 26 5.715 -9.508 -7.572 1.00 0.00 N ATOM 337 CA CYS A 26 4.672 -10.503 -7.794 1.00 0.00 C ATOM 338 C CYS A 26 3.955 -10.839 -6.490 1.00 0.00 C ATOM 339 O CYS A 26 2.726 -10.889 -6.440 1.00 0.00 O ATOM 340 CB CYS A 26 5.269 -11.772 -8.404 1.00 0.00 C ATOM 341 SG CYS A 26 6.580 -12.522 -7.410 1.00 0.00 S ATOM 0 H CYS A 26 6.665 -9.857 -7.703 1.00 0.00 H new ATOM 0 HA CYS A 26 3.945 -10.082 -8.489 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.473 -12.503 -8.547 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.666 -11.536 -9.391 1.00 0.00 H new ATOM 0 HG CYS A 26 7.020 -13.590 -8.007 1.00 0.00 H new ATOM 347 N SER A 27 4.732 -11.070 -5.436 1.00 0.00 N ATOM 348 CA SER A 27 4.173 -11.407 -4.133 1.00 0.00 C ATOM 349 C SER A 27 2.882 -10.634 -3.880 1.00 0.00 C ATOM 350 O SER A 27 1.851 -11.217 -3.542 1.00 0.00 O ATOM 351 CB SER A 27 5.185 -11.107 -3.026 1.00 0.00 C ATOM 352 OG SER A 27 6.285 -11.998 -3.086 1.00 0.00 O ATOM 0 H SER A 27 5.751 -11.030 -5.460 1.00 0.00 H new ATOM 0 HA SER A 27 3.946 -12.473 -4.128 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.539 -10.080 -3.121 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.700 -11.188 -2.053 1.00 0.00 H new ATOM 0 HG SER A 27 7.094 -11.541 -2.773 1.00 0.00 H new ATOM 358 N LEU A 28 2.946 -9.317 -4.045 1.00 0.00 N ATOM 359 CA LEU A 28 1.783 -8.462 -3.834 1.00 0.00 C ATOM 360 C LEU A 28 0.572 -8.994 -4.594 1.00 0.00 C ATOM 361 O LEU A 28 -0.513 -9.138 -4.030 1.00 0.00 O ATOM 362 CB LEU A 28 2.091 -7.031 -4.279 1.00 0.00 C ATOM 363 CG LEU A 28 0.886 -6.101 -4.429 1.00 0.00 C ATOM 364 CD1 LEU A 28 0.084 -6.056 -3.138 1.00 0.00 C ATOM 365 CD2 LEU A 28 1.337 -4.704 -4.828 1.00 0.00 C ATOM 0 H LEU A 28 3.791 -8.818 -4.324 1.00 0.00 H new ATOM 0 HA LEU A 28 1.550 -8.463 -2.769 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.779 -6.588 -3.559 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.613 -7.073 -5.235 1.00 0.00 H new ATOM 0 HG LEU A 28 0.244 -6.493 -5.218 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.769 -5.390 -3.263 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.270 -7.058 -2.895 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.716 -5.688 -2.330 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.467 -4.056 -4.930 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.000 -4.303 -4.061 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.868 -4.751 -5.779 1.00 0.00 H new ATOM 377 N PHE A 29 0.765 -9.285 -5.876 1.00 0.00 N ATOM 378 CA PHE A 29 -0.311 -9.803 -6.713 1.00 0.00 C ATOM 379 C PHE A 29 -1.042 -10.946 -6.015 1.00 0.00 C ATOM 380 O PHE A 29 -2.272 -10.979 -5.973 1.00 0.00 O ATOM 381 CB PHE A 29 0.244 -10.282 -8.056 1.00 0.00 C ATOM 382 CG PHE A 29 -0.787 -10.334 -9.147 1.00 0.00 C ATOM 383 CD1 PHE A 29 -1.617 -11.435 -9.282 1.00 0.00 C ATOM 384 CD2 PHE A 29 -0.927 -9.281 -10.036 1.00 0.00 C ATOM 385 CE1 PHE A 29 -2.566 -11.486 -10.285 1.00 0.00 C ATOM 386 CE2 PHE A 29 -1.875 -9.325 -11.041 1.00 0.00 C ATOM 387 CZ PHE A 29 -2.696 -10.429 -11.165 1.00 0.00 C ATOM 0 H PHE A 29 1.657 -9.171 -6.358 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.021 -8.995 -6.889 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.053 -9.619 -8.363 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.676 -11.274 -7.928 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.521 -12.263 -8.595 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.288 -8.415 -9.943 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -3.205 -12.351 -10.381 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.974 -8.498 -11.728 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.438 -10.466 -11.949 1.00 0.00 H new ATOM 397 N LYS A 30 -0.275 -11.883 -5.466 1.00 0.00 N ATOM 398 CA LYS A 30 -0.846 -13.028 -4.769 1.00 0.00 C ATOM 399 C LYS A 30 -1.812 -12.575 -3.679 1.00 0.00 C ATOM 400 O LYS A 30 -2.764 -13.282 -3.345 1.00 0.00 O ATOM 401 CB LYS A 30 0.264 -13.885 -4.157 1.00 0.00 C ATOM 402 CG LYS A 30 -0.100 -15.354 -4.030 1.00 0.00 C ATOM 403 CD LYS A 30 1.109 -16.200 -3.670 1.00 0.00 C ATOM 404 CE LYS A 30 1.516 -16.000 -2.218 1.00 0.00 C ATOM 405 NZ LYS A 30 0.789 -16.926 -1.306 1.00 0.00 N ATOM 0 H LYS A 30 0.745 -11.871 -5.491 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.398 -13.625 -5.495 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.161 -13.794 -4.769 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.511 -13.494 -3.170 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.869 -15.474 -3.267 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.525 -15.707 -4.970 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.883 -17.252 -3.844 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.943 -15.941 -4.322 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.590 -16.159 -2.117 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.317 -14.970 -1.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.094 -16.759 -0.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.234 -16.757 -1.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.999 -17.910 -1.571 1.00 0.00 H new ATOM 419 N HIS A 31 -1.562 -11.392 -3.127 1.00 0.00 N ATOM 420 CA HIS A 31 -2.411 -10.843 -2.076 1.00 0.00 C ATOM 421 C HIS A 31 -3.542 -10.009 -2.670 1.00 0.00 C ATOM 422 O HIS A 31 -4.668 -10.026 -2.172 1.00 0.00 O ATOM 423 CB HIS A 31 -1.583 -9.989 -1.115 1.00 0.00 C ATOM 424 CG HIS A 31 -2.412 -9.170 -0.175 1.00 0.00 C ATOM 425 ND1 HIS A 31 -2.601 -9.504 1.149 1.00 0.00 N ATOM 426 CD2 HIS A 31 -3.103 -8.023 -0.374 1.00 0.00 C ATOM 427 CE1 HIS A 31 -3.373 -8.600 1.724 1.00 0.00 C ATOM 428 NE2 HIS A 31 -3.692 -7.689 0.821 1.00 0.00 N ATOM 0 H HIS A 31 -0.778 -10.795 -3.390 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.848 -11.676 -1.525 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.928 -10.640 -0.536 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.941 -9.324 -1.694 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.206 -10.322 1.613 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.177 -7.473 -1.300 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.690 -8.604 2.756 1.00 0.00 H new ATOM 436 N LEU A 32 -3.235 -9.281 -3.738 1.00 0.00 N ATOM 437 CA LEU A 32 -4.226 -8.440 -4.401 1.00 0.00 C ATOM 438 C LEU A 32 -5.453 -9.253 -4.797 1.00 0.00 C ATOM 439 O LEU A 32 -6.586 -8.784 -4.681 1.00 0.00 O ATOM 440 CB LEU A 32 -3.616 -7.778 -5.638 1.00 0.00 C ATOM 441 CG LEU A 32 -2.953 -6.419 -5.415 1.00 0.00 C ATOM 442 CD1 LEU A 32 -2.035 -6.075 -6.577 1.00 0.00 C ATOM 443 CD2 LEU A 32 -4.006 -5.336 -5.227 1.00 0.00 C ATOM 0 H LEU A 32 -2.308 -9.256 -4.163 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.538 -7.666 -3.699 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.874 -8.456 -6.060 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.400 -7.659 -6.385 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.351 -6.475 -4.508 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.572 -5.104 -6.400 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.260 -6.836 -6.666 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.614 -6.038 -7.500 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.516 -4.375 -5.069 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.634 -5.281 -6.116 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.623 -5.575 -4.361 1.00 0.00 H new ATOM 455 N ARG A 33 -5.221 -10.476 -5.264 1.00 0.00 N ATOM 456 CA ARG A 33 -6.308 -11.355 -5.677 1.00 0.00 C ATOM 457 C ARG A 33 -7.363 -11.468 -4.580 1.00 0.00 C ATOM 458 O ARG A 33 -8.548 -11.647 -4.860 1.00 0.00 O ATOM 459 CB ARG A 33 -5.766 -12.743 -6.023 1.00 0.00 C ATOM 460 CG ARG A 33 -5.150 -13.469 -4.838 1.00 0.00 C ATOM 461 CD ARG A 33 -6.183 -14.306 -4.099 1.00 0.00 C ATOM 462 NE ARG A 33 -5.645 -14.875 -2.866 1.00 0.00 N ATOM 463 CZ ARG A 33 -6.131 -15.968 -2.289 1.00 0.00 C ATOM 464 NH1 ARG A 33 -7.159 -16.607 -2.830 1.00 0.00 N ATOM 465 NH2 ARG A 33 -5.587 -16.425 -1.168 1.00 0.00 N ATOM 0 H ARG A 33 -4.290 -10.880 -5.366 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.774 -10.923 -6.562 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.576 -13.349 -6.429 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.016 -12.646 -6.808 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.340 -14.111 -5.184 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.711 -12.743 -4.153 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.050 -13.688 -3.865 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.530 -15.110 -4.748 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.853 -14.408 -2.424 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.579 -16.259 -3.692 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.530 -17.446 -2.384 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.795 -15.937 -0.749 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.961 -17.264 -0.725 1.00 0.00 H new ATOM 479 N SER A 34 -6.922 -11.363 -3.330 1.00 0.00 N ATOM 480 CA SER A 34 -7.827 -11.458 -2.190 1.00 0.00 C ATOM 481 C SER A 34 -8.957 -10.439 -2.307 1.00 0.00 C ATOM 482 O SER A 34 -9.957 -10.520 -1.594 1.00 0.00 O ATOM 483 CB SER A 34 -7.061 -11.239 -0.884 1.00 0.00 C ATOM 484 OG SER A 34 -7.843 -11.617 0.235 1.00 0.00 O ATOM 0 H SER A 34 -5.944 -11.212 -3.081 1.00 0.00 H new ATOM 0 HA SER A 34 -8.261 -12.458 -2.185 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.138 -11.818 -0.899 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.778 -10.190 -0.796 1.00 0.00 H new ATOM 0 HG SER A 34 -8.791 -11.466 0.038 1.00 0.00 H new ATOM 490 N HIS A 35 -8.789 -9.480 -3.212 1.00 0.00 N ATOM 491 CA HIS A 35 -9.794 -8.444 -3.424 1.00 0.00 C ATOM 492 C HIS A 35 -10.557 -8.686 -4.722 1.00 0.00 C ATOM 493 O HIS A 35 -11.727 -8.324 -4.841 1.00 0.00 O ATOM 494 CB HIS A 35 -9.136 -7.064 -3.455 1.00 0.00 C ATOM 495 CG HIS A 35 -8.357 -6.744 -2.216 1.00 0.00 C ATOM 496 ND1 HIS A 35 -8.925 -6.177 -1.095 1.00 0.00 N ATOM 497 CD2 HIS A 35 -7.046 -6.917 -1.926 1.00 0.00 C ATOM 498 CE1 HIS A 35 -7.997 -6.012 -0.169 1.00 0.00 C ATOM 499 NE2 HIS A 35 -6.848 -6.454 -0.648 1.00 0.00 N ATOM 0 H HIS A 35 -7.967 -9.399 -3.810 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.501 -8.482 -2.595 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.471 -7.007 -4.317 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.907 -6.306 -3.596 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -9.908 -5.924 -0.996 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.296 -7.340 -2.578 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.152 -5.588 0.812 1.00 0.00 H new ATOM 507 N GLU A 36 -9.887 -9.299 -5.692 1.00 0.00 N ATOM 508 CA GLU A 36 -10.503 -9.587 -6.982 1.00 0.00 C ATOM 509 C GLU A 36 -11.545 -10.694 -6.852 1.00 0.00 C ATOM 510 O GLU A 36 -12.489 -10.768 -7.640 1.00 0.00 O ATOM 511 CB GLU A 36 -9.437 -9.992 -8.003 1.00 0.00 C ATOM 512 CG GLU A 36 -9.091 -11.471 -7.967 1.00 0.00 C ATOM 513 CD GLU A 36 -8.236 -11.899 -9.144 1.00 0.00 C ATOM 514 OE1 GLU A 36 -7.159 -11.299 -9.343 1.00 0.00 O ATOM 515 OE2 GLU A 36 -8.644 -12.832 -9.866 1.00 0.00 O ATOM 0 H GLU A 36 -8.918 -9.606 -5.609 1.00 0.00 H new ATOM 0 HA GLU A 36 -11.001 -8.681 -7.328 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.786 -9.733 -9.003 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.533 -9.411 -7.821 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.564 -11.694 -7.040 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -10.011 -12.055 -7.959 1.00 0.00 H new ATOM 522 N ARG A 37 -11.366 -11.552 -5.853 1.00 0.00 N ATOM 523 CA ARG A 37 -12.289 -12.657 -5.621 1.00 0.00 C ATOM 524 C ARG A 37 -13.360 -12.266 -4.607 1.00 0.00 C ATOM 525 O ARG A 37 -14.552 -12.261 -4.916 1.00 0.00 O ATOM 526 CB ARG A 37 -11.529 -13.889 -5.127 1.00 0.00 C ATOM 527 CG ARG A 37 -12.434 -14.992 -4.601 1.00 0.00 C ATOM 528 CD ARG A 37 -13.041 -15.802 -5.736 1.00 0.00 C ATOM 529 NE ARG A 37 -13.297 -17.186 -5.344 1.00 0.00 N ATOM 530 CZ ARG A 37 -14.206 -17.958 -5.928 1.00 0.00 C ATOM 531 NH1 ARG A 37 -14.942 -17.485 -6.925 1.00 0.00 N ATOM 532 NH2 ARG A 37 -14.381 -19.207 -5.515 1.00 0.00 N ATOM 0 H ARG A 37 -10.591 -11.503 -5.192 1.00 0.00 H new ATOM 0 HA ARG A 37 -12.777 -12.895 -6.566 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.925 -14.285 -5.944 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -10.840 -13.588 -4.338 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -11.864 -15.651 -3.946 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -13.230 -14.555 -3.998 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -13.974 -15.337 -6.055 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.368 -15.786 -6.593 1.00 0.00 H new ATOM 0 HE ARG A 37 -12.748 -17.581 -4.580 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -14.811 -16.526 -7.245 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -15.639 -18.081 -7.371 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -13.817 -19.574 -4.749 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -15.079 -19.799 -5.964 1.00 0.00 H new ATOM 546 N THR A 38 -12.928 -11.938 -3.393 1.00 0.00 N ATOM 547 CA THR A 38 -13.848 -11.547 -2.333 1.00 0.00 C ATOM 548 C THR A 38 -13.652 -10.086 -1.945 1.00 0.00 C ATOM 549 O THR A 38 -12.535 -9.569 -1.980 1.00 0.00 O ATOM 550 CB THR A 38 -13.670 -12.427 -1.082 1.00 0.00 C ATOM 551 OG1 THR A 38 -13.925 -13.798 -1.406 1.00 0.00 O ATOM 552 CG2 THR A 38 -14.606 -11.981 0.031 1.00 0.00 C ATOM 0 H THR A 38 -11.945 -11.936 -3.120 1.00 0.00 H new ATOM 0 HA THR A 38 -14.856 -11.684 -2.724 1.00 0.00 H new ATOM 0 HB THR A 38 -12.642 -12.322 -0.735 1.00 0.00 H new ATOM 0 HG1 THR A 38 -13.808 -14.351 -0.605 1.00 0.00 H new ATOM 0 HG21 THR A 38 -14.462 -12.617 0.904 1.00 0.00 H new ATOM 0 HG22 THR A 38 -14.389 -10.946 0.296 1.00 0.00 H new ATOM 0 HG23 THR A 38 -15.639 -12.059 -0.309 1.00 0.00 H new ATOM 560 N ASP A 39 -14.744 -9.425 -1.576 1.00 0.00 N ATOM 561 CA ASP A 39 -14.691 -8.023 -1.180 1.00 0.00 C ATOM 562 C ASP A 39 -15.015 -7.865 0.303 1.00 0.00 C ATOM 563 O ASP A 39 -15.690 -8.698 0.908 1.00 0.00 O ATOM 564 CB ASP A 39 -15.667 -7.197 -2.019 1.00 0.00 C ATOM 565 CG ASP A 39 -15.061 -6.742 -3.331 1.00 0.00 C ATOM 566 OD1 ASP A 39 -15.042 -7.546 -4.287 1.00 0.00 O ATOM 567 OD2 ASP A 39 -14.605 -5.581 -3.403 1.00 0.00 O ATOM 0 H ASP A 39 -15.676 -9.838 -1.543 1.00 0.00 H new ATOM 0 HA ASP A 39 -13.678 -7.660 -1.353 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -16.560 -7.789 -2.221 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -15.985 -6.325 -1.447 1.00 0.00 H new ATOM 572 N PRO A 40 -14.524 -6.771 0.903 1.00 0.00 N ATOM 573 CA PRO A 40 -14.747 -6.478 2.322 1.00 0.00 C ATOM 574 C PRO A 40 -16.197 -6.107 2.615 1.00 0.00 C ATOM 575 O PRO A 40 -16.794 -5.291 1.913 1.00 0.00 O ATOM 576 CB PRO A 40 -13.826 -5.285 2.587 1.00 0.00 C ATOM 577 CG PRO A 40 -13.663 -4.629 1.260 1.00 0.00 C ATOM 578 CD PRO A 40 -13.712 -5.735 0.242 1.00 0.00 C ATOM 0 HA PRO A 40 -14.541 -7.342 2.954 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -14.263 -4.602 3.315 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -12.866 -5.608 2.989 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -14.456 -3.902 1.084 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -12.717 -4.090 1.205 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -14.167 -5.402 -0.691 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -12.715 -6.101 -0.002 1.00 0.00 H new ATOM 586 N SER A 41 -16.758 -6.711 3.658 1.00 0.00 N ATOM 587 CA SER A 41 -18.140 -6.446 4.043 1.00 0.00 C ATOM 588 C SER A 41 -18.272 -5.065 4.677 1.00 0.00 C ATOM 589 O SER A 41 -17.652 -4.777 5.699 1.00 0.00 O ATOM 590 CB SER A 41 -18.634 -7.516 5.018 1.00 0.00 C ATOM 591 OG SER A 41 -19.934 -7.213 5.491 1.00 0.00 O ATOM 0 H SER A 41 -16.277 -7.387 4.251 1.00 0.00 H new ATOM 0 HA SER A 41 -18.754 -6.474 3.143 1.00 0.00 H new ATOM 0 HB2 SER A 41 -18.641 -8.488 4.524 1.00 0.00 H new ATOM 0 HB3 SER A 41 -17.946 -7.591 5.860 1.00 0.00 H new ATOM 0 HG SER A 41 -20.228 -7.913 6.111 1.00 0.00 H new ATOM 597 N GLY A 42 -19.085 -4.213 4.060 1.00 0.00 N ATOM 598 CA GLY A 42 -19.285 -2.871 4.577 1.00 0.00 C ATOM 599 C GLY A 42 -20.749 -2.547 4.796 1.00 0.00 C ATOM 600 O GLY A 42 -21.641 -3.284 4.375 1.00 0.00 O ATOM 0 H GLY A 42 -19.609 -4.428 3.212 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -18.747 -2.764 5.519 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -18.856 -2.149 3.882 1.00 0.00 H new ATOM 604 N PRO A 43 -21.014 -1.419 5.473 1.00 0.00 N ATOM 605 CA PRO A 43 -22.380 -0.973 5.764 1.00 0.00 C ATOM 606 C PRO A 43 -23.119 -0.512 4.512 1.00 0.00 C ATOM 607 O PRO A 43 -22.761 0.497 3.905 1.00 0.00 O ATOM 608 CB PRO A 43 -22.173 0.200 6.725 1.00 0.00 C ATOM 609 CG PRO A 43 -20.808 0.709 6.413 1.00 0.00 C ATOM 610 CD PRO A 43 -20.001 -0.492 6.005 1.00 0.00 C ATOM 0 HA PRO A 43 -22.992 -1.776 6.175 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -22.927 0.972 6.575 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -22.248 -0.121 7.764 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -20.841 1.448 5.612 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -20.367 1.199 7.281 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -19.254 -0.238 5.253 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -19.467 -0.923 6.851 1.00 0.00 H new ATOM 618 N SER A 44 -24.152 -1.257 4.132 1.00 0.00 N ATOM 619 CA SER A 44 -24.939 -0.926 2.950 1.00 0.00 C ATOM 620 C SER A 44 -25.673 0.397 3.140 1.00 0.00 C ATOM 621 O SER A 44 -25.570 1.302 2.311 1.00 0.00 O ATOM 622 CB SER A 44 -25.943 -2.041 2.652 1.00 0.00 C ATOM 623 OG SER A 44 -26.789 -2.277 3.763 1.00 0.00 O ATOM 0 H SER A 44 -24.463 -2.094 4.625 1.00 0.00 H new ATOM 0 HA SER A 44 -24.257 -0.825 2.106 1.00 0.00 H new ATOM 0 HB2 SER A 44 -26.545 -1.770 1.784 1.00 0.00 H new ATOM 0 HB3 SER A 44 -25.409 -2.956 2.397 1.00 0.00 H new ATOM 0 HG SER A 44 -27.422 -2.993 3.546 1.00 0.00 H new ATOM 629 N SER A 45 -26.416 0.503 4.237 1.00 0.00 N ATOM 630 CA SER A 45 -27.171 1.714 4.535 1.00 0.00 C ATOM 631 C SER A 45 -26.234 2.874 4.855 1.00 0.00 C ATOM 632 O SER A 45 -25.296 2.732 5.638 1.00 0.00 O ATOM 633 CB SER A 45 -28.120 1.472 5.711 1.00 0.00 C ATOM 634 OG SER A 45 -27.405 1.102 6.876 1.00 0.00 O ATOM 0 H SER A 45 -26.511 -0.235 4.934 1.00 0.00 H new ATOM 0 HA SER A 45 -27.755 1.974 3.652 1.00 0.00 H new ATOM 0 HB2 SER A 45 -28.698 2.375 5.907 1.00 0.00 H new ATOM 0 HB3 SER A 45 -28.831 0.687 5.453 1.00 0.00 H new ATOM 0 HG SER A 45 -26.534 1.551 6.882 1.00 0.00 H new ATOM 640 N GLY A 46 -26.496 4.025 4.241 1.00 0.00 N ATOM 641 CA GLY A 46 -25.667 5.194 4.472 1.00 0.00 C ATOM 642 C GLY A 46 -26.292 6.463 3.928 1.00 0.00 C ATOM 643 O GLY A 46 -27.506 6.627 4.035 1.00 0.00 O ATOM 0 H GLY A 46 -27.267 4.168 3.589 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -25.494 5.307 5.542 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -24.693 5.043 4.006 1.00 0.00 H new TER 647 GLY A 46 HETATM 648 ZN ZN A 201 -4.745 -5.730 0.065 1.00 0.00 ZN