USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 224 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 Set 1.1: A 29 GLN : amide:sc= 0.998 K(o=1.9,f=-2.6) USER MOD Set 1.2: A 34 LYS NZ :NH3+ 174:sc= 0.86 (180deg=0) USER MOD Set 2.1: A 3 THR OG1 : rot 180:sc= 0.304 USER MOD Set 2.2: A 36 LYS NZ :NH3+ 170:sc= 0.363 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 7 THR OG1 : rot -20:sc= 1.1 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl -164:sc=-0.00103 (180deg=-0.591) USER MOD Single : A 27 SER OG : rot 117:sc= 1.33 USER MOD Single : A 32 THR OG1 : rot 110:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 20 N THR A 3 -11.199 5.155 -2.179 1.00 0.00 N ATOM 21 CA THR A 3 -10.420 3.967 -1.725 1.00 0.00 C ATOM 22 C THR A 3 -10.445 2.847 -2.809 1.00 0.00 C ATOM 23 O THR A 3 -11.514 2.413 -3.248 1.00 0.00 O ATOM 24 CB THR A 3 -10.963 3.488 -0.352 1.00 0.00 C ATOM 25 OG1 THR A 3 -10.872 4.522 0.619 1.00 0.00 O ATOM 26 CG2 THR A 3 -10.172 2.336 0.258 1.00 0.00 C ATOM 0 HA THR A 3 -9.373 4.239 -1.589 1.00 0.00 H new ATOM 0 HB THR A 3 -11.986 3.180 -0.570 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.221 4.198 1.475 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.613 2.059 1.215 1.00 0.00 H new ATOM 0 HG22 THR A 3 -10.199 1.479 -0.416 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.138 2.645 0.411 1.00 0.00 H new ATOM 34 N GLY A 4 -9.252 2.394 -3.214 1.00 0.00 N ATOM 35 CA GLY A 4 -9.097 1.382 -4.279 1.00 0.00 C ATOM 36 C GLY A 4 -8.784 -0.034 -3.759 1.00 0.00 C ATOM 37 O GLY A 4 -7.604 -0.267 -3.483 1.00 0.00 O ATOM 0 H GLY A 4 -8.368 2.714 -2.818 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.013 1.347 -4.868 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.298 1.696 -4.950 1.00 0.00 H new ATOM 41 N PRO A 5 -9.737 -1.000 -3.638 1.00 0.00 N ATOM 42 CA PRO A 5 -9.428 -2.385 -3.159 1.00 0.00 C ATOM 43 C PRO A 5 -8.799 -3.311 -4.235 1.00 0.00 C ATOM 44 O PRO A 5 -9.416 -3.608 -5.262 1.00 0.00 O ATOM 45 CB PRO A 5 -10.828 -2.886 -2.696 1.00 0.00 C ATOM 46 CG PRO A 5 -11.829 -2.140 -3.606 1.00 0.00 C ATOM 47 CD PRO A 5 -11.191 -0.751 -3.773 1.00 0.00 C ATOM 0 HA PRO A 5 -8.666 -2.392 -2.380 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.919 -3.966 -2.808 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.003 -2.659 -1.644 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.953 -2.643 -4.565 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.817 -2.076 -3.150 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.432 -0.316 -4.743 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.548 -0.055 -3.014 1.00 0.00 H new ATOM 55 N GLN A 6 -7.578 -3.793 -3.965 1.00 0.00 N ATOM 56 CA GLN A 6 -6.865 -4.732 -4.882 1.00 0.00 C ATOM 57 C GLN A 6 -7.169 -6.231 -4.501 1.00 0.00 C ATOM 58 O GLN A 6 -8.304 -6.568 -4.152 1.00 0.00 O ATOM 59 CB GLN A 6 -5.363 -4.345 -4.895 1.00 0.00 C ATOM 60 CG GLN A 6 -5.046 -2.917 -5.397 1.00 0.00 C ATOM 61 CD GLN A 6 -3.557 -2.581 -5.429 1.00 0.00 C ATOM 62 OE1 GLN A 6 -2.674 -3.332 -5.024 1.00 0.00 O ATOM 63 NE2 GLN A 6 -3.223 -1.410 -5.913 1.00 0.00 N ATOM 0 H GLN A 6 -7.053 -3.556 -3.123 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.226 -4.644 -5.907 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.970 -4.451 -3.884 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.828 -5.058 -5.522 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.456 -2.797 -6.400 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.556 -2.197 -4.756 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.944 -0.774 -6.254 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.242 -1.134 -5.949 1.00 0.00 H new ATOM 72 N THR A 7 -6.217 -7.170 -4.615 1.00 0.00 N ATOM 73 CA THR A 7 -6.380 -8.564 -4.086 1.00 0.00 C ATOM 74 C THR A 7 -4.974 -9.108 -3.669 1.00 0.00 C ATOM 75 O THR A 7 -4.406 -9.989 -4.319 1.00 0.00 O ATOM 76 CB THR A 7 -7.126 -9.447 -5.124 1.00 0.00 C ATOM 77 OG1 THR A 7 -8.377 -8.857 -5.474 1.00 0.00 O ATOM 78 CG2 THR A 7 -7.474 -10.838 -4.608 1.00 0.00 C ATOM 0 H THR A 7 -5.318 -7.004 -5.068 1.00 0.00 H new ATOM 0 HA THR A 7 -7.005 -8.580 -3.193 1.00 0.00 H new ATOM 0 HB THR A 7 -6.436 -9.523 -5.964 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.642 -8.217 -4.781 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.993 -11.396 -5.387 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.559 -11.364 -4.333 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.119 -10.751 -3.734 1.00 0.00 H new ATOM 86 N THR A 8 -4.391 -8.526 -2.603 1.00 0.00 N ATOM 87 CA THR A 8 -2.958 -8.749 -2.254 1.00 0.00 C ATOM 88 C THR A 8 -2.653 -8.394 -0.763 1.00 0.00 C ATOM 89 O THR A 8 -2.933 -7.286 -0.292 1.00 0.00 O ATOM 90 CB THR A 8 -2.002 -8.056 -3.274 1.00 0.00 C ATOM 91 OG1 THR A 8 -0.644 -8.250 -2.891 1.00 0.00 O ATOM 92 CG2 THR A 8 -2.206 -6.567 -3.520 1.00 0.00 C ATOM 0 H THR A 8 -4.881 -7.899 -1.965 1.00 0.00 H new ATOM 0 HA THR A 8 -2.759 -9.817 -2.340 1.00 0.00 H new ATOM 0 HB THR A 8 -2.257 -8.546 -4.213 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.055 -7.812 -3.540 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.476 -6.215 -4.249 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.212 -6.396 -3.903 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.076 -6.023 -2.585 1.00 0.00 H new ATOM 100 N CYS A 9 -2.045 -9.349 -0.037 1.00 0.00 N ATOM 101 CA CYS A 9 -1.607 -9.166 1.364 1.00 0.00 C ATOM 102 C CYS A 9 -0.298 -8.355 1.567 1.00 0.00 C ATOM 103 O CYS A 9 -0.346 -7.269 2.156 1.00 0.00 O ATOM 104 CB CYS A 9 -1.581 -10.561 2.033 1.00 0.00 C ATOM 105 SG CYS A 9 -3.247 -10.932 2.617 1.00 0.00 S ATOM 0 H CYS A 9 -1.841 -10.278 -0.406 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.332 -8.519 1.858 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.249 -11.318 1.322 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.875 -10.572 2.863 1.00 0.00 H new ATOM 110 N GLN A 10 0.857 -8.863 1.102 1.00 0.00 N ATOM 111 CA GLN A 10 2.165 -8.160 1.241 1.00 0.00 C ATOM 112 C GLN A 10 2.421 -7.093 0.132 1.00 0.00 C ATOM 113 O GLN A 10 3.308 -7.220 -0.717 1.00 0.00 O ATOM 114 CB GLN A 10 3.292 -9.207 1.426 1.00 0.00 C ATOM 115 CG GLN A 10 3.539 -10.212 0.285 1.00 0.00 C ATOM 116 CD GLN A 10 4.729 -11.129 0.547 1.00 0.00 C ATOM 117 OE1 GLN A 10 5.872 -10.811 0.240 1.00 0.00 O ATOM 118 NE2 GLN A 10 4.516 -12.293 1.113 1.00 0.00 N ATOM 0 H GLN A 10 0.921 -9.761 0.623 1.00 0.00 H new ATOM 0 HA GLN A 10 2.146 -7.549 2.144 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.223 -8.668 1.604 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.075 -9.775 2.330 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.645 -10.818 0.142 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.706 -9.666 -0.643 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.569 -12.568 1.373 1.00 0.00 H new ATOM 0 HE22 GLN A 10 5.298 -12.923 1.293 1.00 0.00 H new ATOM 127 N ALA A 11 1.622 -6.016 0.160 1.00 0.00 N ATOM 128 CA ALA A 11 1.543 -5.059 -0.969 1.00 0.00 C ATOM 129 C ALA A 11 2.368 -3.770 -0.735 1.00 0.00 C ATOM 130 O ALA A 11 1.833 -2.685 -0.481 1.00 0.00 O ATOM 131 CB ALA A 11 0.045 -4.818 -1.181 1.00 0.00 C ATOM 0 H ALA A 11 1.019 -5.780 0.949 1.00 0.00 H new ATOM 0 HA ALA A 11 2.000 -5.461 -1.873 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.098 -4.117 -2.004 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.445 -5.762 -1.419 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.389 -4.403 -0.271 1.00 0.00 H new ATOM 137 N ALA A 12 3.696 -3.895 -0.894 1.00 0.00 N ATOM 138 CA ALA A 12 4.638 -2.766 -0.704 1.00 0.00 C ATOM 139 C ALA A 12 4.509 -1.591 -1.715 1.00 0.00 C ATOM 140 O ALA A 12 4.530 -0.438 -1.291 1.00 0.00 O ATOM 141 CB ALA A 12 6.054 -3.358 -0.686 1.00 0.00 C ATOM 0 H ALA A 12 4.149 -4.771 -1.155 1.00 0.00 H new ATOM 0 HA ALA A 12 4.386 -2.283 0.240 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.781 -2.558 -0.548 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.140 -4.072 0.133 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.248 -3.865 -1.631 1.00 0.00 H new ATOM 147 N MET A 13 4.327 -1.872 -3.014 1.00 0.00 N ATOM 148 CA MET A 13 4.075 -0.830 -4.044 1.00 0.00 C ATOM 149 C MET A 13 2.702 -0.075 -3.900 1.00 0.00 C ATOM 150 O MET A 13 2.668 1.152 -4.022 1.00 0.00 O ATOM 151 CB MET A 13 4.184 -1.451 -5.461 1.00 0.00 C ATOM 152 CG MET A 13 5.542 -2.070 -5.825 1.00 0.00 C ATOM 153 SD MET A 13 5.793 -3.684 -5.061 1.00 0.00 S ATOM 154 CE MET A 13 4.867 -4.761 -6.172 1.00 0.00 C ATOM 0 H MET A 13 4.349 -2.821 -3.388 1.00 0.00 H new ATOM 0 HA MET A 13 4.845 -0.074 -3.887 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.419 -2.221 -5.558 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.952 -0.678 -6.193 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.614 -2.169 -6.908 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.340 -1.396 -5.513 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.935 -5.791 -5.821 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.822 -4.452 -6.191 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.284 -4.692 -7.177 1.00 0.00 H new ATOM 164 N CYS A 14 1.616 -0.809 -3.596 1.00 0.00 N ATOM 165 CA CYS A 14 0.313 -0.223 -3.189 1.00 0.00 C ATOM 166 C CYS A 14 0.366 0.721 -1.949 1.00 0.00 C ATOM 167 O CYS A 14 -0.072 1.869 -2.034 1.00 0.00 O ATOM 168 CB CYS A 14 -0.594 -1.446 -2.937 1.00 0.00 C ATOM 169 SG CYS A 14 -2.252 -0.982 -2.432 1.00 0.00 S ATOM 0 H CYS A 14 1.611 -1.829 -3.624 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.056 0.441 -3.971 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.649 -2.046 -3.845 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.146 -2.074 -2.167 1.00 0.00 H new ATOM 174 N GLU A 15 0.936 0.241 -0.835 1.00 0.00 N ATOM 175 CA GLU A 15 1.121 1.041 0.399 1.00 0.00 C ATOM 176 C GLU A 15 2.178 2.192 0.308 1.00 0.00 C ATOM 177 O GLU A 15 1.927 3.260 0.869 1.00 0.00 O ATOM 178 CB GLU A 15 1.442 0.071 1.565 1.00 0.00 C ATOM 179 CG GLU A 15 0.252 -0.832 1.966 1.00 0.00 C ATOM 180 CD GLU A 15 0.583 -1.803 3.090 1.00 0.00 C ATOM 181 OE1 GLU A 15 1.610 -2.473 3.144 1.00 0.00 O ATOM 182 OE2 GLU A 15 -0.409 -1.873 4.021 1.00 0.00 O ATOM 0 H GLU A 15 1.285 -0.714 -0.757 1.00 0.00 H new ATOM 0 HA GLU A 15 0.185 1.573 0.570 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.285 -0.559 1.281 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.756 0.651 2.433 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.584 -0.204 2.273 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.077 -1.396 1.093 1.00 0.00 H new ATOM 190 N ALA A 16 3.304 2.017 -0.405 1.00 0.00 N ATOM 191 CA ALA A 16 4.259 3.121 -0.690 1.00 0.00 C ATOM 192 C ALA A 16 3.713 4.287 -1.568 1.00 0.00 C ATOM 193 O ALA A 16 3.950 5.444 -1.221 1.00 0.00 O ATOM 194 CB ALA A 16 5.523 2.506 -1.307 1.00 0.00 C ATOM 0 H ALA A 16 3.583 1.119 -0.800 1.00 0.00 H new ATOM 0 HA ALA A 16 4.467 3.607 0.263 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.242 3.295 -1.526 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.964 1.799 -0.604 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.262 1.986 -2.229 1.00 0.00 H new ATOM 200 N GLY A 17 2.948 4.001 -2.640 1.00 0.00 N ATOM 201 CA GLY A 17 2.124 5.032 -3.322 1.00 0.00 C ATOM 202 C GLY A 17 1.051 5.747 -2.472 1.00 0.00 C ATOM 203 O GLY A 17 0.951 6.975 -2.530 1.00 0.00 O ATOM 0 H GLY A 17 2.880 3.071 -3.054 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.796 5.789 -3.727 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.626 4.561 -4.170 1.00 0.00 H new ATOM 207 N CYS A 18 0.289 4.999 -1.661 1.00 0.00 N ATOM 208 CA CYS A 18 -0.617 5.580 -0.648 1.00 0.00 C ATOM 209 C CYS A 18 0.033 6.443 0.476 1.00 0.00 C ATOM 210 O CYS A 18 -0.529 7.485 0.816 1.00 0.00 O ATOM 211 CB CYS A 18 -1.472 4.429 -0.086 1.00 0.00 C ATOM 212 SG CYS A 18 -3.183 4.766 -0.505 1.00 0.00 S ATOM 0 H CYS A 18 0.280 3.979 -1.685 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.223 6.329 -1.159 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.155 3.476 -0.509 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.350 4.355 0.995 1.00 0.00 H new ATOM 217 N LYS A 19 1.197 6.051 1.020 1.00 0.00 N ATOM 218 CA LYS A 19 2.013 6.917 1.909 1.00 0.00 C ATOM 219 C LYS A 19 2.767 8.099 1.221 1.00 0.00 C ATOM 220 O LYS A 19 2.914 9.144 1.858 1.00 0.00 O ATOM 221 CB LYS A 19 2.967 5.964 2.666 1.00 0.00 C ATOM 222 CG LYS A 19 3.769 6.570 3.832 1.00 0.00 C ATOM 223 CD LYS A 19 2.869 7.055 4.977 1.00 0.00 C ATOM 224 CE LYS A 19 3.627 7.566 6.209 1.00 0.00 C ATOM 225 NZ LYS A 19 4.260 8.879 5.969 1.00 0.00 N ATOM 0 H LYS A 19 1.604 5.129 0.861 1.00 0.00 H new ATOM 0 HA LYS A 19 1.343 7.456 2.578 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.379 5.132 3.054 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.673 5.548 1.947 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.467 5.825 4.214 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.364 7.406 3.464 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.227 7.853 4.604 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.217 6.237 5.281 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.939 7.645 7.050 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.392 6.842 6.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.761 9.185 6.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.937 8.800 5.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.529 9.578 5.727 1.00 0.00 H new ATOM 238 N GLY A 20 3.194 7.970 -0.048 1.00 0.00 N ATOM 239 CA GLY A 20 3.607 9.132 -0.883 1.00 0.00 C ATOM 240 C GLY A 20 2.564 10.252 -1.102 1.00 0.00 C ATOM 241 O GLY A 20 2.894 11.427 -0.943 1.00 0.00 O ATOM 0 H GLY A 20 3.265 7.072 -0.527 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.491 9.578 -0.427 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.908 8.755 -1.860 1.00 0.00 H new ATOM 245 N LEU A 21 1.311 9.888 -1.403 1.00 0.00 N ATOM 246 CA LEU A 21 0.139 10.783 -1.192 1.00 0.00 C ATOM 247 C LEU A 21 -0.133 11.198 0.310 1.00 0.00 C ATOM 248 O LEU A 21 -0.469 12.355 0.567 1.00 0.00 O ATOM 249 CB LEU A 21 -1.115 10.062 -1.758 1.00 0.00 C ATOM 250 CG LEU A 21 -1.170 9.864 -3.289 1.00 0.00 C ATOM 251 CD1 LEU A 21 -2.326 8.908 -3.630 1.00 0.00 C ATOM 252 CD2 LEU A 21 -1.363 11.183 -4.044 1.00 0.00 C ATOM 0 H LEU A 21 1.070 8.978 -1.796 1.00 0.00 H new ATOM 0 HA LEU A 21 0.363 11.717 -1.708 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.186 9.082 -1.286 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.997 10.626 -1.456 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.214 9.446 -3.603 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.372 8.763 -4.709 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.160 7.948 -3.141 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.266 9.335 -3.281 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.395 10.987 -5.116 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.298 11.647 -3.732 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.533 11.854 -3.822 1.00 0.00 H new ATOM 264 N GLY A 22 0.003 10.257 1.253 1.00 0.00 N ATOM 265 CA GLY A 22 -0.087 10.515 2.704 1.00 0.00 C ATOM 266 C GLY A 22 -1.431 10.218 3.388 1.00 0.00 C ATOM 267 O GLY A 22 -1.822 10.989 4.265 1.00 0.00 O ATOM 0 H GLY A 22 0.182 9.278 1.030 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.683 9.924 3.201 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.155 11.564 2.876 1.00 0.00 H new ATOM 271 N LYS A 23 -2.134 9.137 2.994 1.00 0.00 N ATOM 272 CA LYS A 23 -3.567 8.965 3.342 1.00 0.00 C ATOM 273 C LYS A 23 -3.776 7.771 4.333 1.00 0.00 C ATOM 274 O LYS A 23 -3.837 8.017 5.539 1.00 0.00 O ATOM 275 CB LYS A 23 -4.466 8.894 2.085 1.00 0.00 C ATOM 276 CG LYS A 23 -4.287 9.907 0.940 1.00 0.00 C ATOM 277 CD LYS A 23 -4.179 11.377 1.345 1.00 0.00 C ATOM 278 CE LYS A 23 -4.371 12.319 0.152 1.00 0.00 C ATOM 279 NZ LYS A 23 -4.056 13.703 0.551 1.00 0.00 N ATOM 0 H LYS A 23 -1.742 8.375 2.440 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.890 9.859 3.876 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.343 7.899 1.657 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.499 8.970 2.423 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.389 9.639 0.384 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.129 9.802 0.256 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.927 11.599 2.106 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.203 11.558 1.796 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.726 12.013 -0.672 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.398 12.260 -0.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.188 14.337 -0.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.689 13.994 1.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.069 13.755 0.874 1.00 0.00 H new ATOM 292 N SER A 24 -3.894 6.512 3.862 1.00 0.00 N ATOM 293 CA SER A 24 -4.094 5.336 4.742 1.00 0.00 C ATOM 294 C SER A 24 -3.772 4.015 3.981 1.00 0.00 C ATOM 295 O SER A 24 -4.273 3.775 2.875 1.00 0.00 O ATOM 296 CB SER A 24 -5.523 5.260 5.343 1.00 0.00 C ATOM 297 OG SER A 24 -6.531 4.970 4.378 1.00 0.00 O ATOM 0 H SER A 24 -3.854 6.280 2.869 1.00 0.00 H new ATOM 0 HA SER A 24 -3.401 5.460 5.574 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.542 4.494 6.118 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.756 6.209 5.826 1.00 0.00 H new ATOM 0 HG SER A 24 -7.405 4.934 4.819 1.00 0.00 H new ATOM 303 N MET A 25 -2.968 3.164 4.617 1.00 0.00 N ATOM 304 CA MET A 25 -2.403 1.948 3.991 1.00 0.00 C ATOM 305 C MET A 25 -3.064 0.676 4.613 1.00 0.00 C ATOM 306 O MET A 25 -2.786 0.317 5.763 1.00 0.00 O ATOM 307 CB MET A 25 -0.884 1.941 4.308 1.00 0.00 C ATOM 308 CG MET A 25 -0.041 3.037 3.654 1.00 0.00 C ATOM 309 SD MET A 25 1.698 2.804 4.085 1.00 0.00 S ATOM 310 CE MET A 25 1.738 3.334 5.809 1.00 0.00 C ATOM 0 H MET A 25 -2.683 3.291 5.588 1.00 0.00 H new ATOM 0 HA MET A 25 -2.585 1.945 2.916 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.761 2.017 5.388 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.478 0.975 4.008 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.165 3.007 2.571 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.380 4.018 3.987 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.770 3.513 6.111 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.163 4.253 5.921 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.305 2.557 6.439 1.00 0.00 H new ATOM 320 N GLU A 26 -3.936 0.011 3.849 1.00 0.00 N ATOM 321 CA GLU A 26 -4.713 -1.151 4.360 1.00 0.00 C ATOM 322 C GLU A 26 -4.519 -2.414 3.458 1.00 0.00 C ATOM 323 O GLU A 26 -5.440 -2.836 2.750 1.00 0.00 O ATOM 324 CB GLU A 26 -6.206 -0.744 4.472 1.00 0.00 C ATOM 325 CG GLU A 26 -6.554 0.197 5.639 1.00 0.00 C ATOM 326 CD GLU A 26 -8.055 0.456 5.707 1.00 0.00 C ATOM 327 OE1 GLU A 26 -8.616 1.387 5.139 1.00 0.00 O ATOM 328 OE2 GLU A 26 -8.706 -0.484 6.448 1.00 0.00 O ATOM 0 H GLU A 26 -4.130 0.247 2.876 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.344 -1.426 5.348 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.504 -0.263 3.540 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.805 -1.650 4.569 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.215 -0.242 6.577 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -6.024 1.142 5.519 1.00 0.00 H new ATOM 336 N SER A 27 -3.334 -3.050 3.531 1.00 0.00 N ATOM 337 CA SER A 27 -3.096 -4.372 2.894 1.00 0.00 C ATOM 338 C SER A 27 -3.333 -5.583 3.824 1.00 0.00 C ATOM 339 O SER A 27 -3.159 -5.523 5.043 1.00 0.00 O ATOM 340 CB SER A 27 -1.743 -4.432 2.152 1.00 0.00 C ATOM 341 OG SER A 27 -0.638 -4.790 2.982 1.00 0.00 O ATOM 0 H SER A 27 -2.523 -2.675 4.023 1.00 0.00 H new ATOM 0 HA SER A 27 -3.873 -4.464 2.135 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.819 -5.152 1.337 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.545 -3.460 1.701 1.00 0.00 H new ATOM 0 HG SER A 27 -0.261 -5.641 2.676 1.00 0.00 H new ATOM 347 N CYS A 28 -3.789 -6.684 3.202 1.00 0.00 N ATOM 348 CA CYS A 28 -4.308 -7.888 3.905 1.00 0.00 C ATOM 349 C CYS A 28 -5.611 -7.743 4.759 1.00 0.00 C ATOM 350 O CYS A 28 -6.013 -8.693 5.433 1.00 0.00 O ATOM 351 CB CYS A 28 -3.153 -8.605 4.622 1.00 0.00 C ATOM 352 SG CYS A 28 -3.344 -10.391 4.544 1.00 0.00 S ATOM 0 H CYS A 28 -3.811 -6.772 2.186 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.700 -8.527 3.114 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.205 -8.318 4.166 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.115 -8.286 5.664 1.00 0.00 H new ATOM 357 N GLN A 29 -6.307 -6.600 4.647 1.00 0.00 N ATOM 358 CA GLN A 29 -7.545 -6.292 5.418 1.00 0.00 C ATOM 359 C GLN A 29 -8.777 -7.197 5.104 1.00 0.00 C ATOM 360 O GLN A 29 -9.540 -7.524 6.015 1.00 0.00 O ATOM 361 CB GLN A 29 -7.801 -4.775 5.221 1.00 0.00 C ATOM 362 CG GLN A 29 -8.729 -4.110 6.259 1.00 0.00 C ATOM 363 CD GLN A 29 -10.169 -3.867 5.839 1.00 0.00 C ATOM 364 OE1 GLN A 29 -10.550 -2.768 5.449 1.00 0.00 O ATOM 365 NE2 GLN A 29 -11.032 -4.849 5.932 1.00 0.00 N ATOM 0 H GLN A 29 -6.031 -5.849 4.014 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.391 -6.530 6.470 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.841 -4.259 5.236 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.228 -4.624 4.230 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -8.737 -4.732 7.154 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -8.292 -3.152 6.540 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.727 -5.767 6.255 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.009 -4.695 5.681 1.00 0.00 H new ATOM 374 N GLY A 30 -8.926 -7.627 3.844 1.00 0.00 N ATOM 375 CA GLY A 30 -9.597 -8.911 3.530 1.00 0.00 C ATOM 376 C GLY A 30 -8.942 -9.582 2.314 1.00 0.00 C ATOM 377 O GLY A 30 -9.538 -9.591 1.235 1.00 0.00 O ATOM 0 H GLY A 30 -8.596 -7.114 3.026 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.542 -9.576 4.392 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.654 -8.735 3.329 1.00 0.00 H new ATOM 381 N ASP A 31 -7.682 -10.047 2.462 1.00 0.00 N ATOM 382 CA ASP A 31 -6.799 -10.439 1.309 1.00 0.00 C ATOM 383 C ASP A 31 -6.769 -9.406 0.115 1.00 0.00 C ATOM 384 O ASP A 31 -7.088 -9.732 -1.028 1.00 0.00 O ATOM 385 CB ASP A 31 -7.091 -11.883 0.839 1.00 0.00 C ATOM 386 CG ASP A 31 -6.789 -12.967 1.860 1.00 0.00 C ATOM 387 OD1 ASP A 31 -7.647 -13.575 2.489 1.00 0.00 O ATOM 388 OD2 ASP A 31 -5.452 -13.190 1.999 1.00 0.00 O ATOM 0 H ASP A 31 -7.238 -10.166 3.373 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.783 -10.413 1.703 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.142 -11.952 0.559 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.508 -12.080 -0.061 1.00 0.00 H new ATOM 394 N THR A 32 -6.480 -8.139 0.437 1.00 0.00 N ATOM 395 CA THR A 32 -6.949 -6.968 -0.354 1.00 0.00 C ATOM 396 C THR A 32 -6.076 -5.757 0.090 1.00 0.00 C ATOM 397 O THR A 32 -5.963 -5.478 1.289 1.00 0.00 O ATOM 398 CB THR A 32 -8.468 -6.683 -0.101 1.00 0.00 C ATOM 399 OG1 THR A 32 -9.277 -7.756 -0.571 1.00 0.00 O ATOM 400 CG2 THR A 32 -9.017 -5.457 -0.822 1.00 0.00 C ATOM 0 H THR A 32 -5.917 -7.885 1.249 1.00 0.00 H new ATOM 0 HA THR A 32 -6.846 -7.157 -1.423 1.00 0.00 H new ATOM 0 HB THR A 32 -8.515 -6.536 0.978 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.660 -8.235 0.193 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.075 -5.340 -0.587 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.473 -4.570 -0.497 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.896 -5.583 -1.898 1.00 0.00 H new ATOM 408 N CYS A 33 -5.515 -5.023 -0.883 1.00 0.00 N ATOM 409 CA CYS A 33 -4.888 -3.709 -0.611 1.00 0.00 C ATOM 410 C CYS A 33 -5.867 -2.561 -0.921 1.00 0.00 C ATOM 411 O CYS A 33 -6.042 -2.161 -2.073 1.00 0.00 O ATOM 412 CB CYS A 33 -3.537 -3.603 -1.324 1.00 0.00 C ATOM 413 SG CYS A 33 -2.735 -2.066 -0.819 1.00 0.00 S ATOM 0 H CYS A 33 -5.480 -5.310 -1.861 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.667 -3.618 0.453 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.909 -4.457 -1.072 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.678 -3.618 -2.405 1.00 0.00 H new ATOM 418 N LYS A 34 -6.492 -2.046 0.142 1.00 0.00 N ATOM 419 CA LYS A 34 -7.282 -0.797 0.095 1.00 0.00 C ATOM 420 C LYS A 34 -6.340 0.432 0.249 1.00 0.00 C ATOM 421 O LYS A 34 -5.952 0.820 1.356 1.00 0.00 O ATOM 422 CB LYS A 34 -8.357 -0.840 1.213 1.00 0.00 C ATOM 423 CG LYS A 34 -9.623 -1.604 0.794 1.00 0.00 C ATOM 424 CD LYS A 34 -10.575 -1.918 1.953 1.00 0.00 C ATOM 425 CE LYS A 34 -11.267 -0.700 2.567 1.00 0.00 C ATOM 426 NZ LYS A 34 -12.177 -1.155 3.635 1.00 0.00 N ATOM 0 H LYS A 34 -6.469 -2.479 1.065 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.787 -0.704 -0.867 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.933 -1.309 2.101 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.628 0.179 1.489 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -10.158 -1.018 0.047 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.329 -2.538 0.316 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -11.338 -2.611 1.599 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -10.015 -2.432 2.735 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -10.527 -0.010 2.971 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -11.824 -0.158 1.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -12.575 -0.330 4.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -12.948 -1.716 3.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -11.650 -1.741 4.314 1.00 0.00 H new ATOM 439 N CYS A 35 -5.981 1.035 -0.889 1.00 0.00 N ATOM 440 CA CYS A 35 -5.260 2.324 -0.904 1.00 0.00 C ATOM 441 C CYS A 35 -6.265 3.503 -0.974 1.00 0.00 C ATOM 442 O CYS A 35 -6.997 3.658 -1.958 1.00 0.00 O ATOM 443 CB CYS A 35 -4.290 2.326 -2.101 1.00 0.00 C ATOM 444 SG CYS A 35 -3.565 3.968 -2.302 1.00 0.00 S ATOM 0 H CYS A 35 -6.176 0.655 -1.815 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.687 2.450 0.015 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.503 1.588 -1.944 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.819 2.039 -3.010 1.00 0.00 H new ATOM 449 N LYS A 36 -6.260 4.359 0.055 1.00 0.00 N ATOM 450 CA LYS A 36 -7.034 5.632 0.044 1.00 0.00 C ATOM 451 C LYS A 36 -6.363 6.689 -0.874 1.00 0.00 C ATOM 452 O LYS A 36 -5.285 7.203 -0.570 1.00 0.00 O ATOM 453 CB LYS A 36 -7.157 6.027 1.522 1.00 0.00 C ATOM 454 CG LYS A 36 -7.908 7.312 1.888 1.00 0.00 C ATOM 455 CD LYS A 36 -9.438 7.238 1.834 1.00 0.00 C ATOM 456 CE LYS A 36 -10.037 7.617 0.481 1.00 0.00 C ATOM 457 NZ LYS A 36 -11.501 7.427 0.505 1.00 0.00 N ATOM 0 H LYS A 36 -5.731 4.203 0.913 1.00 0.00 H new ATOM 0 HA LYS A 36 -8.030 5.536 -0.389 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.643 5.202 2.044 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.148 6.109 1.926 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.614 7.606 2.896 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.579 8.105 1.216 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.750 6.225 2.086 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.849 7.897 2.598 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.801 8.655 0.248 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.596 7.005 -0.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -11.919 7.843 -0.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.719 6.411 0.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.898 7.894 1.345 1.00 0.00 H new ATOM 470 N ALA A 37 -6.980 6.950 -2.036 1.00 0.00 N ATOM 471 CA ALA A 37 -6.385 7.802 -3.084 1.00 0.00 C ATOM 472 C ALA A 37 -7.513 8.335 -3.974 1.00 0.00 C ATOM 473 O ALA A 37 -7.973 9.473 -3.886 1.00 0.00 O ATOM 474 CB ALA A 37 -5.395 6.965 -3.905 1.00 0.00 C ATOM 0 H ALA A 37 -7.900 6.581 -2.278 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.849 8.643 -2.644 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.950 7.586 -4.682 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -4.610 6.585 -3.251 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -5.920 6.128 -4.366 1.00 0.00 H new