USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 188 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 Single : A 15 LYS NZ :NH3+ 167:sc= -0.0136 (180deg=-0.186) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -16:sc= 0.472 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=-0.0031) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.422 X(o=-0.42,f=-0.065) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 9 1.563 -8.570 -5.455 1.00 0.00 N ATOM 2 CA CYS A 9 1.048 -7.356 -4.787 1.00 0.00 C ATOM 3 C CYS A 9 1.506 -7.283 -3.336 1.00 0.00 C ATOM 4 O CYS A 9 2.293 -8.112 -2.875 1.00 0.00 O ATOM 5 CB CYS A 9 -0.476 -7.320 -4.851 1.00 0.00 C ATOM 6 SG CYS A 9 -1.152 -6.722 -6.434 1.00 0.00 S ATOM 0 HA CYS A 9 1.451 -6.492 -5.316 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.859 -8.323 -4.663 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.846 -6.682 -4.048 1.00 0.00 H new ATOM 13 N GLY A 10 0.996 -6.285 -2.628 1.00 0.00 N ATOM 14 CA GLY A 10 1.350 -6.068 -1.246 1.00 0.00 C ATOM 15 C GLY A 10 0.154 -5.583 -0.465 1.00 0.00 C ATOM 16 O GLY A 10 -0.467 -4.596 -0.850 1.00 0.00 O ATOM 0 H GLY A 10 0.328 -5.609 -3.000 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.725 -6.994 -0.811 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.155 -5.336 -1.181 1.00 0.00 H new ATOM 20 N GLY A 11 -0.191 -6.290 0.600 1.00 0.00 N ATOM 21 CA GLY A 11 -1.332 -5.915 1.403 1.00 0.00 C ATOM 22 C GLY A 11 -1.028 -4.776 2.360 1.00 0.00 C ATOM 23 O GLY A 11 0.045 -4.176 2.303 1.00 0.00 O ATOM 0 H GLY A 11 0.303 -7.122 0.923 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.152 -5.623 0.747 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.671 -6.781 1.972 1.00 0.00 H new ATOM 27 N ALA A 12 -1.974 -4.470 3.240 1.00 0.00 N ATOM 28 CA ALA A 12 -1.782 -3.415 4.224 1.00 0.00 C ATOM 29 C ALA A 12 -0.646 -3.775 5.175 1.00 0.00 C ATOM 30 O ALA A 12 -0.581 -4.896 5.684 1.00 0.00 O ATOM 31 CB ALA A 12 -3.066 -3.161 5.000 1.00 0.00 C ATOM 0 H ALA A 12 -2.879 -4.937 3.291 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.516 -2.499 3.696 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.899 -2.369 5.730 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.854 -2.859 4.310 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.365 -4.073 5.516 1.00 0.00 H new ATOM 37 N GLY A 13 0.256 -2.831 5.390 1.00 0.00 N ATOM 38 CA GLY A 13 1.383 -3.065 6.270 1.00 0.00 C ATOM 39 C GLY A 13 2.591 -3.605 5.535 1.00 0.00 C ATOM 40 O GLY A 13 3.631 -3.865 6.143 1.00 0.00 O ATOM 0 H GLY A 13 0.228 -1.902 4.969 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.651 -2.133 6.767 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.091 -3.769 7.049 1.00 0.00 H new ATOM 44 N ALA A 14 2.460 -3.776 4.226 1.00 0.00 N ATOM 45 CA ALA A 14 3.562 -4.268 3.412 1.00 0.00 C ATOM 46 C ALA A 14 4.572 -3.160 3.175 1.00 0.00 C ATOM 47 O ALA A 14 4.199 -1.996 3.019 1.00 0.00 O ATOM 48 CB ALA A 14 3.048 -4.811 2.088 1.00 0.00 C ATOM 0 H ALA A 14 1.604 -3.582 3.707 1.00 0.00 H new ATOM 0 HA ALA A 14 4.053 -5.081 3.947 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.886 -5.174 1.494 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.354 -5.631 2.276 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.534 -4.018 1.544 1.00 0.00 H new ATOM 54 N LYS A 15 5.845 -3.520 3.170 1.00 0.00 N ATOM 55 CA LYS A 15 6.902 -2.548 2.948 1.00 0.00 C ATOM 56 C LYS A 15 7.005 -2.212 1.469 1.00 0.00 C ATOM 57 O LYS A 15 6.929 -3.091 0.605 1.00 0.00 O ATOM 58 CB LYS A 15 8.238 -3.062 3.492 1.00 0.00 C ATOM 59 CG LYS A 15 8.655 -4.420 2.949 1.00 0.00 C ATOM 60 CD LYS A 15 9.869 -4.959 3.688 1.00 0.00 C ATOM 61 CE LYS A 15 10.323 -6.296 3.124 1.00 0.00 C ATOM 62 NZ LYS A 15 10.782 -6.176 1.717 1.00 0.00 N1+ ATOM 0 H LYS A 15 6.171 -4.475 3.317 1.00 0.00 H new ATOM 0 HA LYS A 15 6.654 -1.635 3.490 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.016 -2.336 3.257 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.175 -3.122 4.579 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.827 -5.122 3.044 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.881 -4.336 1.886 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.685 -4.240 3.620 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.631 -5.072 4.746 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.132 -6.693 3.737 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.502 -7.011 3.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.283 -7.044 1.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.961 -6.037 1.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.424 -5.363 1.630 1.00 0.00 H new ATOM 76 N CYS A 16 7.170 -0.939 1.182 1.00 0.00 N ATOM 77 CA CYS A 16 7.103 -0.454 -0.179 1.00 0.00 C ATOM 78 C CYS A 16 8.109 0.659 -0.421 1.00 0.00 C ATOM 79 O CYS A 16 8.382 1.469 0.465 1.00 0.00 O ATOM 80 CB CYS A 16 5.693 0.067 -0.444 1.00 0.00 C ATOM 81 SG CYS A 16 5.102 1.235 0.827 1.00 0.00 S ATOM 0 H CYS A 16 7.353 -0.217 1.879 1.00 0.00 H new ATOM 0 HA CYS A 16 7.343 -1.275 -0.855 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.672 0.559 -1.417 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.006 -0.777 -0.499 1.00 0.00 H new ATOM 86 N SER A 17 8.677 0.674 -1.617 1.00 0.00 N ATOM 87 CA SER A 17 9.483 1.791 -2.061 1.00 0.00 C ATOM 88 C SER A 17 8.584 2.725 -2.855 1.00 0.00 C ATOM 89 O SER A 17 8.744 3.945 -2.831 1.00 0.00 O ATOM 90 CB SER A 17 10.656 1.303 -2.918 1.00 0.00 C ATOM 91 OG SER A 17 11.529 2.367 -3.265 1.00 0.00 O ATOM 0 H SER A 17 8.591 -0.081 -2.298 1.00 0.00 H new ATOM 0 HA SER A 17 9.906 2.317 -1.205 1.00 0.00 H new ATOM 0 HB2 SER A 17 11.211 0.539 -2.374 1.00 0.00 H new ATOM 0 HB3 SER A 17 10.274 0.835 -3.825 1.00 0.00 H new ATOM 0 HG SER A 17 12.266 2.021 -3.810 1.00 0.00 H new ATOM 97 N THR A 18 7.629 2.123 -3.555 1.00 0.00 N ATOM 98 CA THR A 18 6.598 2.853 -4.265 1.00 0.00 C ATOM 99 C THR A 18 5.256 2.154 -4.073 1.00 0.00 C ATOM 100 O THR A 18 5.186 1.119 -3.409 1.00 0.00 O ATOM 101 CB THR A 18 6.903 2.956 -5.773 1.00 0.00 C ATOM 102 OG1 THR A 18 7.085 1.644 -6.326 1.00 0.00 O ATOM 103 CG2 THR A 18 8.146 3.797 -6.026 1.00 0.00 C ATOM 0 H THR A 18 7.552 1.110 -3.643 1.00 0.00 H new ATOM 0 HA THR A 18 6.565 3.863 -3.856 1.00 0.00 H new ATOM 0 HB THR A 18 6.056 3.442 -6.257 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.223 1.000 -5.601 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.336 3.852 -7.098 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.992 4.802 -5.633 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.002 3.340 -5.529 1.00 0.00 H new ATOM 111 N LYS A 19 4.200 2.700 -4.649 1.00 0.00 N ATOM 112 CA LYS A 19 2.882 2.078 -4.569 1.00 0.00 C ATOM 113 C LYS A 19 2.841 0.779 -5.372 1.00 0.00 C ATOM 114 O LYS A 19 2.031 -0.108 -5.101 1.00 0.00 O ATOM 115 CB LYS A 19 1.814 3.047 -5.074 1.00 0.00 C ATOM 116 CG LYS A 19 2.098 3.577 -6.471 1.00 0.00 C ATOM 117 CD LYS A 19 1.222 4.767 -6.814 1.00 0.00 C ATOM 118 CE LYS A 19 1.694 5.444 -8.090 1.00 0.00 C ATOM 119 NZ LYS A 19 0.898 6.656 -8.407 1.00 0.00 N1+ ATOM 0 H LYS A 19 4.225 3.572 -5.178 1.00 0.00 H new ATOM 0 HA LYS A 19 2.679 1.837 -3.525 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.847 2.544 -5.073 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.738 3.886 -4.383 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.147 3.865 -6.544 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.934 2.784 -7.200 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.189 4.440 -6.933 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.237 5.483 -5.992 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.744 5.717 -7.988 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.627 4.740 -8.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.254 7.086 -9.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.101 6.393 -8.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.982 7.340 -7.628 1.00 0.00 H new ATOM 133 N SER A 20 3.738 0.662 -6.344 1.00 0.00 N ATOM 134 CA SER A 20 3.784 -0.502 -7.216 1.00 0.00 C ATOM 135 C SER A 20 4.365 -1.718 -6.493 1.00 0.00 C ATOM 136 O SER A 20 4.362 -2.830 -7.023 1.00 0.00 O ATOM 137 CB SER A 20 4.601 -0.178 -8.464 1.00 0.00 C ATOM 138 OG SER A 20 4.078 0.970 -9.117 1.00 0.00 O ATOM 0 H SER A 20 4.448 1.366 -6.548 1.00 0.00 H new ATOM 0 HA SER A 20 2.765 -0.752 -7.510 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.642 -0.005 -8.190 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.588 -1.029 -9.145 1.00 0.00 H new ATOM 0 HG SER A 20 4.614 1.166 -9.914 1.00 0.00 H new ATOM 144 N ASP A 21 4.860 -1.501 -5.277 1.00 0.00 N ATOM 145 CA ASP A 21 5.328 -2.595 -4.434 1.00 0.00 C ATOM 146 C ASP A 21 4.138 -3.320 -3.824 1.00 0.00 C ATOM 147 O ASP A 21 4.277 -4.380 -3.217 1.00 0.00 O ATOM 148 CB ASP A 21 6.240 -2.078 -3.317 1.00 0.00 C ATOM 149 CG ASP A 21 7.583 -1.591 -3.820 1.00 0.00 C ATOM 150 OD1 ASP A 21 7.655 -0.461 -4.351 1.00 0.00 O ATOM 151 OD2 ASP A 21 8.582 -2.324 -3.661 1.00 0.00 O1- ATOM 0 H ASP A 21 4.947 -0.577 -4.854 1.00 0.00 H new ATOM 0 HA ASP A 21 5.900 -3.283 -5.056 1.00 0.00 H new ATOM 0 HB2 ASP A 21 5.738 -1.264 -2.795 1.00 0.00 H new ATOM 0 HB3 ASP A 21 6.399 -2.874 -2.589 1.00 0.00 H new ATOM 156 N CYS A 22 2.967 -2.726 -3.987 1.00 0.00 N ATOM 157 CA CYS A 22 1.738 -3.288 -3.466 1.00 0.00 C ATOM 158 C CYS A 22 0.680 -3.348 -4.566 1.00 0.00 C ATOM 159 O CYS A 22 0.999 -3.175 -5.743 1.00 0.00 O ATOM 160 CB CYS A 22 1.251 -2.454 -2.280 1.00 0.00 C ATOM 161 SG CYS A 22 2.426 -2.406 -0.886 1.00 0.00 S ATOM 0 H CYS A 22 2.845 -1.843 -4.483 1.00 0.00 H new ATOM 0 HA CYS A 22 1.923 -4.305 -3.120 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.060 -1.435 -2.618 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.301 -2.857 -1.929 1.00 0.00 H new ATOM 166 N CYS A 23 -0.567 -3.609 -4.198 1.00 0.00 N ATOM 167 CA CYS A 23 -1.640 -3.695 -5.185 1.00 0.00 C ATOM 168 C CYS A 23 -2.273 -2.322 -5.406 1.00 0.00 C ATOM 169 O CYS A 23 -1.890 -1.355 -4.754 1.00 0.00 O ATOM 170 CB CYS A 23 -2.691 -4.708 -4.739 1.00 0.00 C ATOM 171 SG CYS A 23 -3.003 -6.044 -5.944 1.00 0.00 S ATOM 0 H CYS A 23 -0.861 -3.764 -3.234 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.217 -4.033 -6.131 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.374 -5.152 -3.795 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.626 -4.183 -4.546 1.00 0.00 H new ATOM 176 N SER A 24 -3.239 -2.234 -6.310 1.00 0.00 N ATOM 177 CA SER A 24 -3.887 -0.958 -6.606 1.00 0.00 C ATOM 178 C SER A 24 -4.790 -0.508 -5.454 1.00 0.00 C ATOM 179 O SER A 24 -5.127 0.671 -5.333 1.00 0.00 O ATOM 180 CB SER A 24 -4.690 -1.068 -7.901 1.00 0.00 C ATOM 181 OG SER A 24 -3.852 -1.416 -8.994 1.00 0.00 O ATOM 0 H SER A 24 -3.592 -3.024 -6.850 1.00 0.00 H new ATOM 0 HA SER A 24 -3.109 -0.204 -6.730 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.472 -1.818 -7.785 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.186 -0.120 -8.107 1.00 0.00 H new ATOM 0 HG SER A 24 -4.390 -1.482 -9.811 1.00 0.00 H new ATOM 187 N GLY A 25 -5.186 -1.457 -4.615 1.00 0.00 N ATOM 188 CA GLY A 25 -5.991 -1.133 -3.456 1.00 0.00 C ATOM 189 C GLY A 25 -5.151 -0.652 -2.291 1.00 0.00 C ATOM 190 O GLY A 25 -5.640 0.067 -1.413 1.00 0.00 O ATOM 0 H GLY A 25 -4.963 -2.447 -4.718 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.714 -0.362 -3.722 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.559 -2.013 -3.153 1.00 0.00 H new ATOM 194 N LEU A 26 -3.882 -1.037 -2.291 1.00 0.00 N ATOM 195 CA LEU A 26 -2.971 -0.683 -1.214 1.00 0.00 C ATOM 196 C LEU A 26 -1.984 0.370 -1.689 1.00 0.00 C ATOM 197 O LEU A 26 -1.115 0.097 -2.514 1.00 0.00 O ATOM 198 CB LEU A 26 -2.188 -1.901 -0.709 1.00 0.00 C ATOM 199 CG LEU A 26 -3.000 -3.065 -0.118 1.00 0.00 C ATOM 200 CD1 LEU A 26 -4.047 -2.564 0.853 1.00 0.00 C ATOM 201 CD2 LEU A 26 -3.635 -3.913 -1.207 1.00 0.00 C ATOM 0 H LEU A 26 -3.459 -1.598 -3.030 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.575 -0.293 -0.395 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.596 -2.289 -1.538 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.486 -1.559 0.051 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.304 -3.699 0.432 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.605 -3.410 1.255 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.560 -2.030 1.669 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.731 -1.891 0.336 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.201 -4.726 -0.752 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.305 -3.295 -1.805 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.856 -4.327 -1.847 1.00 0.00 H new ATOM 213 N TRP A 27 -2.110 1.565 -1.153 1.00 0.00 N ATOM 214 CA TRP A 27 -1.251 2.663 -1.554 1.00 0.00 C ATOM 215 C TRP A 27 -0.118 2.843 -0.559 1.00 0.00 C ATOM 216 O TRP A 27 -0.325 2.767 0.652 1.00 0.00 O ATOM 217 CB TRP A 27 -2.058 3.955 -1.696 1.00 0.00 C ATOM 218 CG TRP A 27 -2.889 3.993 -2.942 1.00 0.00 C ATOM 219 CD1 TRP A 27 -4.004 3.255 -3.210 1.00 0.00 C ATOM 220 CD2 TRP A 27 -2.663 4.810 -4.097 1.00 0.00 C ATOM 221 NE1 TRP A 27 -4.489 3.563 -4.456 1.00 0.00 N ATOM 222 CE2 TRP A 27 -3.681 4.514 -5.022 1.00 0.00 C ATOM 223 CE3 TRP A 27 -1.699 5.763 -4.439 1.00 0.00 C ATOM 224 CZ2 TRP A 27 -3.762 5.138 -6.265 1.00 0.00 C ATOM 225 CZ3 TRP A 27 -1.781 6.380 -5.672 1.00 0.00 C ATOM 226 CH2 TRP A 27 -2.806 6.065 -6.573 1.00 0.00 C ATOM 0 H TRP A 27 -2.798 1.803 -0.439 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.818 2.424 -2.526 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.708 4.068 -0.829 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.376 4.805 -1.695 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.442 2.532 -2.538 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -5.315 3.152 -4.890 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -0.904 6.012 -3.751 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -4.552 4.898 -6.961 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -1.042 7.118 -5.946 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -2.842 6.564 -7.530 1.00 0.00 H new ATOM 237 N CYS A 28 1.076 3.064 -1.080 1.00 0.00 N ATOM 238 CA CYS A 28 2.259 3.224 -0.250 1.00 0.00 C ATOM 239 C CYS A 28 2.314 4.627 0.333 1.00 0.00 C ATOM 240 O CYS A 28 2.162 5.611 -0.393 1.00 0.00 O ATOM 241 CB CYS A 28 3.517 2.956 -1.076 1.00 0.00 C ATOM 242 SG CYS A 28 5.066 3.025 -0.124 1.00 0.00 S ATOM 0 H CYS A 28 1.253 3.137 -2.082 1.00 0.00 H new ATOM 0 HA CYS A 28 2.208 2.507 0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.432 1.972 -1.538 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.569 3.685 -1.885 1.00 0.00 H new ATOM 247 N SER A 29 2.519 4.718 1.638 1.00 0.00 N ATOM 248 CA SER A 29 2.652 6.006 2.294 1.00 0.00 C ATOM 249 C SER A 29 4.046 6.578 2.038 1.00 0.00 C ATOM 250 O SER A 29 4.929 6.514 2.896 1.00 0.00 O ATOM 251 CB SER A 29 2.392 5.864 3.798 1.00 0.00 C ATOM 252 OG SER A 29 2.342 7.130 4.437 1.00 0.00 O ATOM 0 H SER A 29 2.597 3.915 2.262 1.00 0.00 H new ATOM 0 HA SER A 29 1.913 6.694 1.883 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.452 5.337 3.958 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.178 5.258 4.249 1.00 0.00 H new ATOM 0 HG SER A 29 2.173 7.007 5.394 1.00 0.00 H new ATOM 258 N GLY A 30 4.240 7.108 0.838 1.00 0.00 N ATOM 259 CA GLY A 30 5.519 7.676 0.468 1.00 0.00 C ATOM 260 C GLY A 30 6.525 6.611 0.085 1.00 0.00 C ATOM 261 O GLY A 30 6.731 6.336 -1.098 1.00 0.00 O ATOM 0 H GLY A 30 3.527 7.154 0.110 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.382 8.362 -0.368 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.910 8.261 1.300 1.00 0.00 H new ATOM 265 N SER A 31 7.133 5.999 1.089 1.00 0.00 N ATOM 266 CA SER A 31 8.148 4.982 0.871 1.00 0.00 C ATOM 267 C SER A 31 8.353 4.152 2.138 1.00 0.00 C ATOM 268 O SER A 31 9.484 3.848 2.524 1.00 0.00 O ATOM 269 CB SER A 31 9.458 5.651 0.443 1.00 0.00 C ATOM 270 OG SER A 31 9.760 6.754 1.285 1.00 0.00 O ATOM 0 H SER A 31 6.938 6.192 2.071 1.00 0.00 H new ATOM 0 HA SER A 31 7.819 4.310 0.079 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.271 4.926 0.481 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.379 5.988 -0.591 1.00 0.00 H new ATOM 0 HG SER A 31 10.601 7.166 0.996 1.00 0.00 H new ATOM 276 N GLY A 32 7.254 3.794 2.784 1.00 0.00 N ATOM 277 CA GLY A 32 7.336 3.047 4.022 1.00 0.00 C ATOM 278 C GLY A 32 6.494 1.790 3.991 1.00 0.00 C ATOM 279 O GLY A 32 6.991 0.709 3.669 1.00 0.00 O ATOM 0 H GLY A 32 6.306 4.007 2.473 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.375 2.781 4.215 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.010 3.680 4.848 1.00 0.00 H new ATOM 283 N HIS A 33 5.220 1.931 4.328 1.00 0.00 N ATOM 284 CA HIS A 33 4.291 0.810 4.314 1.00 0.00 C ATOM 285 C HIS A 33 3.024 1.185 3.555 1.00 0.00 C ATOM 286 O HIS A 33 2.659 2.361 3.471 1.00 0.00 O ATOM 287 CB HIS A 33 3.925 0.384 5.740 1.00 0.00 C ATOM 288 CG HIS A 33 5.067 -0.200 6.513 1.00 0.00 C ATOM 289 ND1 HIS A 33 5.622 0.411 7.613 1.00 0.00 N ATOM 290 CD2 HIS A 33 5.748 -1.358 6.347 1.00 0.00 C ATOM 291 CE1 HIS A 33 6.591 -0.343 8.092 1.00 0.00 C ATOM 292 NE2 HIS A 33 6.689 -1.424 7.343 1.00 0.00 N ATOM 0 H HIS A 33 4.804 2.817 4.616 1.00 0.00 H new ATOM 0 HA HIS A 33 4.780 -0.026 3.814 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.540 1.249 6.279 1.00 0.00 H new ATOM 0 HB3 HIS A 33 3.119 -0.348 5.694 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.581 -2.093 5.574 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.202 -0.114 8.953 1.00 0.00 H new ATOM 0 HE2 HIS A 33 7.355 -2.184 7.481 1.00 0.00 H new ATOM 301 N CYS A 34 2.371 0.182 2.994 1.00 0.00 N ATOM 302 CA CYS A 34 1.135 0.383 2.256 1.00 0.00 C ATOM 303 C CYS A 34 -0.076 0.321 3.178 1.00 0.00 C ATOM 304 O CYS A 34 -0.079 -0.409 4.170 1.00 0.00 O ATOM 305 CB CYS A 34 1.005 -0.668 1.155 1.00 0.00 C ATOM 306 SG CYS A 34 2.251 -0.518 -0.165 1.00 0.00 S ATOM 0 H CYS A 34 2.680 -0.789 3.036 1.00 0.00 H new ATOM 0 HA CYS A 34 1.169 1.376 1.807 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.082 -1.659 1.602 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.012 -0.595 0.713 1.00 0.00 H new ATOM 311 N TYR A 35 -1.096 1.094 2.844 1.00 0.00 N ATOM 312 CA TYR A 35 -2.344 1.103 3.595 1.00 0.00 C ATOM 313 C TYR A 35 -3.508 0.821 2.652 1.00 0.00 C ATOM 314 O TYR A 35 -3.412 1.080 1.450 1.00 0.00 O ATOM 315 CB TYR A 35 -2.537 2.448 4.311 1.00 0.00 C ATOM 316 CG TYR A 35 -2.481 3.658 3.400 1.00 0.00 C ATOM 317 CD1 TYR A 35 -3.621 4.120 2.751 1.00 0.00 C ATOM 318 CD2 TYR A 35 -1.288 4.339 3.193 1.00 0.00 C ATOM 319 CE1 TYR A 35 -3.571 5.224 1.922 1.00 0.00 C ATOM 320 CE2 TYR A 35 -1.232 5.444 2.365 1.00 0.00 C ATOM 321 CZ TYR A 35 -2.374 5.881 1.733 1.00 0.00 C ATOM 322 OH TYR A 35 -2.319 6.981 0.905 1.00 0.00 O ATOM 0 H TYR A 35 -1.084 1.731 2.048 1.00 0.00 H new ATOM 0 HA TYR A 35 -2.307 0.323 4.356 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -3.499 2.438 4.823 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.769 2.550 5.078 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -4.560 3.608 2.897 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.390 3.999 3.687 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -4.465 5.570 1.425 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -0.297 5.962 2.214 1.00 0.00 H new ATOM 0 HH TYR A 35 -1.403 7.327 0.882 1.00 0.00 H new ATOM 332 N HIS A 36 -4.604 0.296 3.188 1.00 0.00 N ATOM 333 CA HIS A 36 -5.725 -0.111 2.345 1.00 0.00 C ATOM 334 C HIS A 36 -6.646 1.058 2.003 1.00 0.00 C ATOM 335 O HIS A 36 -7.757 1.180 2.517 1.00 0.00 O ATOM 336 CB HIS A 36 -6.503 -1.293 2.948 1.00 0.00 C ATOM 337 CG HIS A 36 -7.025 -1.124 4.347 1.00 0.00 C ATOM 338 ND1 HIS A 36 -7.484 -2.188 5.087 1.00 0.00 N ATOM 339 CD2 HIS A 36 -7.180 -0.031 5.132 1.00 0.00 C ATOM 340 CE1 HIS A 36 -7.899 -1.761 6.263 1.00 0.00 C ATOM 341 NE2 HIS A 36 -7.724 -0.455 6.317 1.00 0.00 N ATOM 0 H HIS A 36 -4.741 0.143 4.187 1.00 0.00 H new ATOM 0 HA HIS A 36 -5.295 -0.459 1.406 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -7.348 -1.510 2.295 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -5.854 -2.169 2.932 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -6.923 0.985 4.873 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -8.312 -2.376 7.049 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -7.956 0.142 7.111 1.00 0.00 H new ATOM 350 N ARG A 37 -6.161 1.886 1.092 1.00 0.00 N ATOM 351 CA ARG A 37 -6.864 3.074 0.629 1.00 0.00 C ATOM 352 C ARG A 37 -8.262 2.725 0.123 1.00 0.00 C ATOM 353 O ARG A 37 -9.253 3.320 0.543 1.00 0.00 O ATOM 354 CB ARG A 37 -6.032 3.726 -0.482 1.00 0.00 C ATOM 355 CG ARG A 37 -6.509 5.097 -0.935 1.00 0.00 C ATOM 356 CD ARG A 37 -7.620 5.017 -1.971 1.00 0.00 C ATOM 357 NE ARG A 37 -7.880 6.317 -2.583 1.00 0.00 N ATOM 358 CZ ARG A 37 -8.998 6.628 -3.237 1.00 0.00 C ATOM 359 NH1 ARG A 37 -9.993 5.753 -3.323 1.00 0.00 N1+ ATOM 360 NH2 ARG A 37 -9.126 7.823 -3.796 1.00 0.00 N ATOM 0 H ARG A 37 -5.254 1.750 0.646 1.00 0.00 H new ATOM 0 HA ARG A 37 -6.988 3.770 1.458 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.002 3.814 -0.137 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.023 3.060 -1.345 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -6.863 5.658 -0.070 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.668 5.651 -1.352 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -7.346 4.299 -2.744 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -8.531 4.647 -1.500 1.00 0.00 H new ATOM 0 HE ARG A 37 -7.158 7.034 -2.505 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -9.904 4.835 -2.887 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -10.846 5.998 -3.825 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -8.369 8.503 -3.725 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -9.981 8.063 -4.297 1.00 0.00 H new ATOM 374 N ARG A 38 -8.327 1.746 -0.767 1.00 0.00 N ATOM 375 CA ARG A 38 -9.589 1.348 -1.391 1.00 0.00 C ATOM 376 C ARG A 38 -10.348 0.326 -0.545 1.00 0.00 C ATOM 377 O ARG A 38 -11.089 -0.505 -1.077 1.00 0.00 O ATOM 378 CB ARG A 38 -9.334 0.773 -2.783 1.00 0.00 C ATOM 379 CG ARG A 38 -8.697 1.767 -3.743 1.00 0.00 C ATOM 380 CD ARG A 38 -8.546 1.186 -5.142 1.00 0.00 C ATOM 381 NE ARG A 38 -9.833 0.825 -5.734 1.00 0.00 N ATOM 382 CZ ARG A 38 -9.993 0.480 -7.011 1.00 0.00 C ATOM 383 NH1 ARG A 38 -8.956 0.469 -7.839 1.00 0.00 N1+ ATOM 384 NH2 ARG A 38 -11.194 0.148 -7.461 1.00 0.00 N ATOM 0 H ARG A 38 -7.518 1.207 -1.077 1.00 0.00 H new ATOM 0 HA ARG A 38 -10.206 2.243 -1.471 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -8.687 -0.100 -2.694 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -10.279 0.428 -3.204 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -9.306 2.670 -3.788 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -7.718 2.062 -3.364 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -8.045 1.912 -5.782 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -7.908 0.304 -5.100 1.00 0.00 H new ATOM 0 HE ARG A 38 -10.658 0.838 -5.134 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.029 0.726 -7.499 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -9.086 0.204 -8.815 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -11.995 0.157 -6.830 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -11.317 -0.116 -8.438 1.00 0.00 H new