USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 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= 1.22 K(o=2.2,f=-5.9!) USER MOD Set 1.2: A 34 LYS NZ :NH3+ 156:sc= 0.978 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 29:sc= 0.122 USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 7 THR OG1 : rot -20:sc= 1.07 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+ -166:sc= 0.0439 (180deg=0.0175) USER MOD Single : A 24 SER OG : rot 180:sc=-0.00332 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 97:sc= 1.17 USER MOD Single : A 32 THR OG1 : rot -6:sc= 0.975 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 20 N THR A 3 -11.140 5.219 -2.262 1.00 0.00 N ATOM 21 CA THR A 3 -10.416 3.994 -1.825 1.00 0.00 C ATOM 22 C THR A 3 -10.393 2.942 -2.971 1.00 0.00 C ATOM 23 O THR A 3 -11.441 2.484 -3.434 1.00 0.00 O ATOM 24 CB THR A 3 -11.056 3.453 -0.515 1.00 0.00 C ATOM 25 OG1 THR A 3 -11.077 4.463 0.490 1.00 0.00 O ATOM 26 CG2 THR A 3 -10.286 2.295 0.110 1.00 0.00 C ATOM 0 HA THR A 3 -9.375 4.231 -1.604 1.00 0.00 H new ATOM 0 HB THR A 3 -12.051 3.125 -0.816 1.00 0.00 H new ATOM 0 HG1 THR A 3 -11.127 5.345 0.066 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.792 1.971 1.020 1.00 0.00 H new ATOM 0 HG22 THR A 3 -10.241 1.465 -0.595 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.274 2.620 0.353 1.00 0.00 H new ATOM 34 N GLY A 4 -9.181 2.565 -3.395 1.00 0.00 N ATOM 35 CA GLY A 4 -8.971 1.586 -4.483 1.00 0.00 C ATOM 36 C GLY A 4 -8.631 0.158 -4.000 1.00 0.00 C ATOM 37 O GLY A 4 -7.470 -0.037 -3.630 1.00 0.00 O ATOM 0 H GLY A 4 -8.314 2.927 -2.997 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.871 1.544 -5.096 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.164 1.941 -5.124 1.00 0.00 H new ATOM 41 N PRO A 5 -9.543 -0.853 -4.009 1.00 0.00 N ATOM 42 CA PRO A 5 -9.219 -2.239 -3.538 1.00 0.00 C ATOM 43 C PRO A 5 -8.519 -3.140 -4.593 1.00 0.00 C ATOM 44 O PRO A 5 -9.049 -3.378 -5.682 1.00 0.00 O ATOM 45 CB PRO A 5 -10.629 -2.780 -3.155 1.00 0.00 C ATOM 46 CG PRO A 5 -11.595 -2.068 -4.128 1.00 0.00 C ATOM 47 CD PRO A 5 -10.992 -0.659 -4.258 1.00 0.00 C ATOM 0 HA PRO A 5 -8.491 -2.236 -2.727 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.682 -3.863 -3.265 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -10.873 -2.553 -2.117 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.642 -2.576 -5.091 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.611 -2.036 -3.735 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.172 -0.239 -5.248 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.431 0.029 -3.535 1.00 0.00 H new ATOM 55 N GLN A 6 -7.348 -3.684 -4.230 1.00 0.00 N ATOM 56 CA GLN A 6 -6.610 -4.656 -5.093 1.00 0.00 C ATOM 57 C GLN A 6 -6.965 -6.142 -4.698 1.00 0.00 C ATOM 58 O GLN A 6 -8.117 -6.445 -4.378 1.00 0.00 O ATOM 59 CB GLN A 6 -5.101 -4.304 -5.035 1.00 0.00 C ATOM 60 CG GLN A 6 -4.723 -2.891 -5.534 1.00 0.00 C ATOM 61 CD GLN A 6 -3.224 -2.601 -5.518 1.00 0.00 C ATOM 62 OE1 GLN A 6 -2.383 -3.361 -5.045 1.00 0.00 O ATOM 63 NE2 GLN A 6 -2.832 -1.464 -6.036 1.00 0.00 N ATOM 0 H GLN A 6 -6.881 -3.476 -3.347 1.00 0.00 H new ATOM 0 HA GLN A 6 -6.917 -4.578 -6.136 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.762 -4.408 -4.004 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.553 -5.037 -5.627 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.095 -2.766 -6.551 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.231 -2.151 -4.915 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.517 -0.821 -6.433 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.841 -1.221 -6.042 1.00 0.00 H new ATOM 72 N THR A 7 -6.033 -7.106 -4.771 1.00 0.00 N ATOM 73 CA THR A 7 -6.250 -8.493 -4.242 1.00 0.00 C ATOM 74 C THR A 7 -4.877 -9.067 -3.763 1.00 0.00 C ATOM 75 O THR A 7 -4.302 -9.964 -4.385 1.00 0.00 O ATOM 76 CB THR A 7 -6.976 -9.364 -5.304 1.00 0.00 C ATOM 77 OG1 THR A 7 -8.199 -8.746 -5.702 1.00 0.00 O ATOM 78 CG2 THR A 7 -7.376 -10.744 -4.796 1.00 0.00 C ATOM 0 H THR A 7 -5.114 -6.965 -5.190 1.00 0.00 H new ATOM 0 HA THR A 7 -6.910 -8.489 -3.375 1.00 0.00 H new ATOM 0 HB THR A 7 -6.257 -9.461 -6.117 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.474 -8.097 -5.021 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.877 -11.294 -5.593 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.485 -11.289 -4.484 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.052 -10.638 -3.948 1.00 0.00 H new ATOM 86 N THR A 8 -4.329 -8.494 -2.675 1.00 0.00 N ATOM 87 CA THR A 8 -2.913 -8.738 -2.270 1.00 0.00 C ATOM 88 C THR A 8 -2.668 -8.379 -0.768 1.00 0.00 C ATOM 89 O THR A 8 -2.955 -7.266 -0.315 1.00 0.00 O ATOM 90 CB THR A 8 -1.906 -8.061 -3.251 1.00 0.00 C ATOM 91 OG1 THR A 8 -0.568 -8.283 -2.815 1.00 0.00 O ATOM 92 CG2 THR A 8 -2.070 -6.568 -3.498 1.00 0.00 C ATOM 0 H THR A 8 -4.835 -7.860 -2.057 1.00 0.00 H new ATOM 0 HA THR A 8 -2.723 -9.809 -2.348 1.00 0.00 H new ATOM 0 HB THR A 8 -2.135 -8.542 -4.202 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.055 -7.855 -3.439 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.306 -6.229 -4.198 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.058 -6.375 -3.917 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.964 -6.030 -2.556 1.00 0.00 H new ATOM 100 N CYS A 9 -2.108 -9.338 -0.010 1.00 0.00 N ATOM 101 CA CYS A 9 -1.743 -9.155 1.411 1.00 0.00 C ATOM 102 C CYS A 9 -0.453 -8.330 1.680 1.00 0.00 C ATOM 103 O CYS A 9 -0.545 -7.231 2.240 1.00 0.00 O ATOM 104 CB CYS A 9 -1.736 -10.550 2.082 1.00 0.00 C ATOM 105 SG CYS A 9 -3.404 -10.905 2.666 1.00 0.00 S ATOM 0 H CYS A 9 -1.893 -10.269 -0.366 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.500 -8.518 1.868 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.412 -11.311 1.372 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.031 -10.568 2.913 1.00 0.00 H new ATOM 110 N GLN A 10 0.731 -8.845 1.309 1.00 0.00 N ATOM 111 CA GLN A 10 2.029 -8.152 1.557 1.00 0.00 C ATOM 112 C GLN A 10 2.394 -7.096 0.469 1.00 0.00 C ATOM 113 O GLN A 10 3.361 -7.232 -0.286 1.00 0.00 O ATOM 114 CB GLN A 10 3.128 -9.206 1.845 1.00 0.00 C ATOM 115 CG GLN A 10 3.460 -10.222 0.733 1.00 0.00 C ATOM 116 CD GLN A 10 4.568 -11.192 1.127 1.00 0.00 C ATOM 117 OE1 GLN A 10 4.332 -12.236 1.724 1.00 0.00 O ATOM 118 NE2 GLN A 10 5.804 -10.895 0.808 1.00 0.00 N ATOM 0 H GLN A 10 0.827 -9.742 0.834 1.00 0.00 H new ATOM 0 HA GLN A 10 1.932 -7.536 2.451 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.045 -8.673 2.096 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.831 -9.766 2.732 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.562 -10.787 0.484 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.758 -9.684 -0.167 1.00 0.00 H new ATOM 0 HE21 GLN A 10 6.008 -10.028 0.311 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.562 -11.531 1.057 1.00 0.00 H new ATOM 127 N ALA A 11 1.599 -6.018 0.408 1.00 0.00 N ATOM 128 CA ALA A 11 1.615 -5.086 -0.743 1.00 0.00 C ATOM 129 C ALA A 11 2.421 -3.793 -0.469 1.00 0.00 C ATOM 130 O ALA A 11 1.873 -2.699 -0.296 1.00 0.00 O ATOM 131 CB ALA A 11 0.139 -4.852 -1.085 1.00 0.00 C ATOM 0 H ALA A 11 0.935 -5.765 1.139 1.00 0.00 H new ATOM 0 HA ALA A 11 2.145 -5.506 -1.598 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.065 -4.169 -1.931 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.330 -5.802 -1.343 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.370 -4.419 -0.224 1.00 0.00 H new ATOM 137 N ALA A 12 3.757 -3.929 -0.497 1.00 0.00 N ATOM 138 CA ALA A 12 4.686 -2.798 -0.264 1.00 0.00 C ATOM 139 C ALA A 12 4.663 -1.665 -1.329 1.00 0.00 C ATOM 140 O ALA A 12 4.661 -0.496 -0.950 1.00 0.00 O ATOM 141 CB ALA A 12 6.090 -3.398 -0.093 1.00 0.00 C ATOM 0 H ALA A 12 4.226 -4.816 -0.680 1.00 0.00 H new ATOM 0 HA ALA A 12 4.352 -2.276 0.633 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.809 -2.598 0.081 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.093 -4.080 0.757 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.365 -3.943 -0.996 1.00 0.00 H new ATOM 147 N MET A 13 4.594 -1.995 -2.627 1.00 0.00 N ATOM 148 CA MET A 13 4.447 -0.992 -3.714 1.00 0.00 C ATOM 149 C MET A 13 3.068 -0.235 -3.738 1.00 0.00 C ATOM 150 O MET A 13 3.052 0.982 -3.929 1.00 0.00 O ATOM 151 CB MET A 13 4.697 -1.660 -5.091 1.00 0.00 C ATOM 152 CG MET A 13 6.084 -2.286 -5.292 1.00 0.00 C ATOM 153 SD MET A 13 6.181 -3.908 -4.513 1.00 0.00 S ATOM 154 CE MET A 13 7.909 -4.296 -4.831 1.00 0.00 C ATOM 0 H MET A 13 4.637 -2.958 -2.961 1.00 0.00 H new ATOM 0 HA MET A 13 5.198 -0.231 -3.504 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.945 -2.435 -5.239 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.541 -0.913 -5.869 1.00 0.00 H new ATOM 0 HG2 MET A 13 6.294 -2.377 -6.358 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.847 -1.631 -4.872 1.00 0.00 H new ATOM 0 HE1 MET A 13 8.145 -5.275 -4.413 1.00 0.00 H new ATOM 0 HE2 MET A 13 8.087 -4.308 -5.906 1.00 0.00 H new ATOM 0 HE3 MET A 13 8.543 -3.541 -4.366 1.00 0.00 H new ATOM 164 N CYS A 14 1.954 -0.952 -3.492 1.00 0.00 N ATOM 165 CA CYS A 14 0.631 -0.341 -3.201 1.00 0.00 C ATOM 166 C CYS A 14 0.628 0.675 -2.020 1.00 0.00 C ATOM 167 O CYS A 14 0.255 1.832 -2.213 1.00 0.00 O ATOM 168 CB CYS A 14 -0.310 -1.534 -2.931 1.00 0.00 C ATOM 169 SG CYS A 14 -1.987 -1.014 -2.546 1.00 0.00 S ATOM 0 H CYS A 14 1.940 -1.972 -3.488 1.00 0.00 H new ATOM 0 HA CYS A 14 0.312 0.269 -4.046 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.326 -2.185 -3.805 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.084 -2.123 -2.103 1.00 0.00 H new ATOM 174 N GLU A 15 1.083 0.246 -0.836 1.00 0.00 N ATOM 175 CA GLU A 15 1.149 1.105 0.372 1.00 0.00 C ATOM 176 C GLU A 15 2.250 2.209 0.369 1.00 0.00 C ATOM 177 O GLU A 15 1.990 3.286 0.906 1.00 0.00 O ATOM 178 CB GLU A 15 1.252 0.179 1.615 1.00 0.00 C ATOM 179 CG GLU A 15 -0.069 -0.578 1.883 1.00 0.00 C ATOM 180 CD GLU A 15 -0.033 -1.558 3.036 1.00 0.00 C ATOM 181 OE1 GLU A 15 -0.738 -1.460 4.035 1.00 0.00 O ATOM 182 OE2 GLU A 15 0.791 -2.614 2.790 1.00 0.00 O ATOM 0 H GLU A 15 1.418 -0.705 -0.680 1.00 0.00 H new ATOM 0 HA GLU A 15 0.232 1.693 0.392 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.058 -0.540 1.466 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.513 0.774 2.490 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.855 0.153 2.074 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.349 -1.118 0.978 1.00 0.00 H new ATOM 190 N ALA A 16 3.422 1.999 -0.254 1.00 0.00 N ATOM 191 CA ALA A 16 4.411 3.084 -0.489 1.00 0.00 C ATOM 192 C ALA A 16 3.948 4.219 -1.453 1.00 0.00 C ATOM 193 O ALA A 16 4.106 5.391 -1.104 1.00 0.00 O ATOM 194 CB ALA A 16 5.718 2.434 -0.959 1.00 0.00 C ATOM 0 H ALA A 16 3.715 1.088 -0.608 1.00 0.00 H new ATOM 0 HA ALA A 16 4.546 3.609 0.456 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.464 3.207 -1.140 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.082 1.751 -0.191 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.538 1.881 -1.881 1.00 0.00 H new ATOM 200 N GLY A 17 3.326 3.890 -2.604 1.00 0.00 N ATOM 201 CA GLY A 17 2.554 4.883 -3.398 1.00 0.00 C ATOM 202 C GLY A 17 1.379 5.595 -2.689 1.00 0.00 C ATOM 203 O GLY A 17 1.249 6.816 -2.803 1.00 0.00 O ATOM 0 H GLY A 17 3.339 2.953 -3.007 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.248 5.646 -3.751 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.160 4.378 -4.280 1.00 0.00 H new ATOM 207 N CYS A 18 0.564 4.846 -1.932 1.00 0.00 N ATOM 208 CA CYS A 18 -0.480 5.425 -1.057 1.00 0.00 C ATOM 209 C CYS A 18 -0.001 6.361 0.099 1.00 0.00 C ATOM 210 O CYS A 18 -0.648 7.380 0.341 1.00 0.00 O ATOM 211 CB CYS A 18 -1.345 4.272 -0.518 1.00 0.00 C ATOM 212 SG CYS A 18 -3.058 4.787 -0.562 1.00 0.00 S ATOM 0 H CYS A 18 0.605 3.827 -1.905 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.048 6.109 -1.687 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.202 3.376 -1.122 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.050 4.020 0.501 1.00 0.00 H new ATOM 217 N LYS A 19 1.116 6.048 0.775 1.00 0.00 N ATOM 218 CA LYS A 19 1.812 6.992 1.697 1.00 0.00 C ATOM 219 C LYS A 19 2.561 8.174 1.011 1.00 0.00 C ATOM 220 O LYS A 19 2.598 9.256 1.599 1.00 0.00 O ATOM 221 CB LYS A 19 2.704 6.089 2.579 1.00 0.00 C ATOM 222 CG LYS A 19 3.524 6.759 3.693 1.00 0.00 C ATOM 223 CD LYS A 19 4.944 7.133 3.236 1.00 0.00 C ATOM 224 CE LYS A 19 5.763 7.763 4.366 1.00 0.00 C ATOM 225 NZ LYS A 19 7.116 8.090 3.875 1.00 0.00 N ATOM 0 H LYS A 19 1.570 5.137 0.706 1.00 0.00 H new ATOM 0 HA LYS A 19 1.090 7.552 2.292 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.065 5.336 3.040 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.397 5.561 1.924 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.006 7.657 4.031 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.587 6.086 4.548 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.454 6.241 2.872 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.884 7.830 2.400 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.269 8.665 4.728 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.828 7.075 5.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.670 8.518 4.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.587 7.221 3.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.045 8.762 3.084 1.00 0.00 H new ATOM 238 N GLY A 20 3.109 8.012 -0.209 1.00 0.00 N ATOM 239 CA GLY A 20 3.489 9.159 -1.077 1.00 0.00 C ATOM 240 C GLY A 20 2.394 10.205 -1.394 1.00 0.00 C ATOM 241 O GLY A 20 2.649 11.403 -1.276 1.00 0.00 O ATOM 0 H GLY A 20 3.301 7.099 -0.622 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.323 9.677 -0.604 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.857 8.759 -2.022 1.00 0.00 H new ATOM 245 N LEU A 21 1.179 9.755 -1.736 1.00 0.00 N ATOM 246 CA LEU A 21 -0.047 10.596 -1.652 1.00 0.00 C ATOM 247 C LEU A 21 -0.440 11.054 -0.194 1.00 0.00 C ATOM 248 O LEU A 21 -0.743 12.232 0.006 1.00 0.00 O ATOM 249 CB LEU A 21 -1.210 9.806 -2.309 1.00 0.00 C ATOM 250 CG LEU A 21 -1.104 9.589 -3.839 1.00 0.00 C ATOM 251 CD1 LEU A 21 -2.160 8.564 -4.285 1.00 0.00 C ATOM 252 CD2 LEU A 21 -1.302 10.887 -4.629 1.00 0.00 C ATOM 0 H LEU A 21 1.007 8.809 -2.077 1.00 0.00 H new ATOM 0 HA LEU A 21 0.161 11.527 -2.180 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.278 8.830 -1.827 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.143 10.330 -2.100 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.098 9.224 -4.046 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.086 8.411 -5.362 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.989 7.618 -3.771 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.155 8.936 -4.039 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.218 10.680 -5.696 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.290 11.296 -4.415 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.539 11.610 -4.339 1.00 0.00 H new ATOM 264 N GLY A 22 -0.415 10.140 0.787 1.00 0.00 N ATOM 265 CA GLY A 22 -0.429 10.483 2.226 1.00 0.00 C ATOM 266 C GLY A 22 -1.708 10.220 3.034 1.00 0.00 C ATOM 267 O GLY A 22 -1.931 10.950 4.000 1.00 0.00 O ATOM 0 H GLY A 22 -0.384 9.136 0.609 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.383 9.935 2.704 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.194 11.544 2.315 1.00 0.00 H new ATOM 271 N LYS A 23 -2.541 9.227 2.664 1.00 0.00 N ATOM 272 CA LYS A 23 -3.944 9.165 3.160 1.00 0.00 C ATOM 273 C LYS A 23 -4.168 7.966 4.141 1.00 0.00 C ATOM 274 O LYS A 23 -4.289 8.206 5.344 1.00 0.00 O ATOM 275 CB LYS A 23 -5.017 9.235 2.045 1.00 0.00 C ATOM 276 CG LYS A 23 -4.777 10.044 0.761 1.00 0.00 C ATOM 277 CD LYS A 23 -4.388 11.509 0.955 1.00 0.00 C ATOM 278 CE LYS A 23 -4.377 12.277 -0.373 1.00 0.00 C ATOM 279 NZ LYS A 23 -3.711 13.581 -0.187 1.00 0.00 N ATOM 0 H LYS A 23 -2.280 8.467 2.036 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.087 10.080 3.734 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.228 8.210 1.741 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.926 9.625 2.502 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.991 9.553 0.187 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.683 10.006 0.157 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.088 11.983 1.643 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.402 11.565 1.415 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.857 11.697 -1.135 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.397 12.426 -0.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.909 14.192 -1.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.070 14.034 0.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.684 13.438 -0.103 1.00 0.00 H new ATOM 292 N SER A 24 -4.234 6.705 3.658 1.00 0.00 N ATOM 293 CA SER A 24 -4.386 5.517 4.533 1.00 0.00 C ATOM 294 C SER A 24 -3.993 4.204 3.790 1.00 0.00 C ATOM 295 O SER A 24 -4.472 3.924 2.684 1.00 0.00 O ATOM 296 CB SER A 24 -5.809 5.372 5.141 1.00 0.00 C ATOM 297 OG SER A 24 -6.803 4.960 4.206 1.00 0.00 O ATOM 0 H SER A 24 -4.184 6.482 2.664 1.00 0.00 H new ATOM 0 HA SER A 24 -3.698 5.682 5.362 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.772 4.650 5.957 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.106 6.327 5.574 1.00 0.00 H new ATOM 0 HG SER A 24 -7.669 4.889 4.659 1.00 0.00 H new ATOM 303 N MET A 25 -3.164 3.398 4.452 1.00 0.00 N ATOM 304 CA MET A 25 -2.569 2.170 3.873 1.00 0.00 C ATOM 305 C MET A 25 -3.232 0.908 4.511 1.00 0.00 C ATOM 306 O MET A 25 -3.065 0.651 5.708 1.00 0.00 O ATOM 307 CB MET A 25 -1.061 2.186 4.234 1.00 0.00 C ATOM 308 CG MET A 25 -0.212 3.273 3.571 1.00 0.00 C ATOM 309 SD MET A 25 1.499 3.077 4.122 1.00 0.00 S ATOM 310 CE MET A 25 1.479 3.991 5.676 1.00 0.00 C ATOM 0 H MET A 25 -2.877 3.571 5.415 1.00 0.00 H new ATOM 0 HA MET A 25 -2.722 2.138 2.794 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.970 2.294 5.315 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.637 1.216 3.974 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.272 3.192 2.486 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.586 4.262 3.838 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.469 3.957 6.131 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.203 5.028 5.485 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.753 3.541 6.353 1.00 0.00 H new ATOM 320 N GLU A 26 -4.002 0.150 3.719 1.00 0.00 N ATOM 321 CA GLU A 26 -4.846 -0.951 4.264 1.00 0.00 C ATOM 322 C GLU A 26 -4.672 -2.265 3.432 1.00 0.00 C ATOM 323 O GLU A 26 -5.573 -2.660 2.682 1.00 0.00 O ATOM 324 CB GLU A 26 -6.326 -0.471 4.289 1.00 0.00 C ATOM 325 CG GLU A 26 -6.648 0.654 5.291 1.00 0.00 C ATOM 326 CD GLU A 26 -8.077 1.160 5.144 1.00 0.00 C ATOM 327 OE1 GLU A 26 -8.434 1.955 4.280 1.00 0.00 O ATOM 328 OE2 GLU A 26 -8.916 0.630 6.078 1.00 0.00 O ATOM 0 H GLU A 26 -4.066 0.267 2.708 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.531 -1.190 5.280 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.595 -0.130 3.289 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.962 -1.327 4.515 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.496 0.289 6.307 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.954 1.481 5.142 1.00 0.00 H new ATOM 336 N SER A 27 -3.528 -2.964 3.594 1.00 0.00 N ATOM 337 CA SER A 27 -3.312 -4.296 2.963 1.00 0.00 C ATOM 338 C SER A 27 -3.579 -5.515 3.881 1.00 0.00 C ATOM 339 O SER A 27 -3.466 -5.455 5.107 1.00 0.00 O ATOM 340 CB SER A 27 -1.958 -4.382 2.217 1.00 0.00 C ATOM 341 OG SER A 27 -0.858 -4.778 3.043 1.00 0.00 O ATOM 0 H SER A 27 -2.740 -2.635 4.152 1.00 0.00 H new ATOM 0 HA SER A 27 -4.097 -4.369 2.210 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.054 -5.090 1.394 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.736 -3.410 1.777 1.00 0.00 H new ATOM 0 HG SER A 27 -0.703 -5.740 2.942 1.00 0.00 H new ATOM 347 N CYS A 28 -3.977 -6.626 3.234 1.00 0.00 N ATOM 348 CA CYS A 28 -4.463 -7.863 3.903 1.00 0.00 C ATOM 349 C CYS A 28 -5.784 -7.795 4.732 1.00 0.00 C ATOM 350 O CYS A 28 -6.139 -8.764 5.405 1.00 0.00 O ATOM 351 CB CYS A 28 -3.303 -8.551 4.636 1.00 0.00 C ATOM 352 SG CYS A 28 -3.485 -10.340 4.587 1.00 0.00 S ATOM 0 H CYS A 28 -3.973 -6.698 2.217 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.810 -8.490 3.082 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.357 -8.265 4.177 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.270 -8.213 5.672 1.00 0.00 H new ATOM 357 N GLN A 29 -6.543 -6.697 4.609 1.00 0.00 N ATOM 358 CA GLN A 29 -7.805 -6.476 5.368 1.00 0.00 C ATOM 359 C GLN A 29 -8.987 -7.428 4.996 1.00 0.00 C ATOM 360 O GLN A 29 -9.720 -7.859 5.887 1.00 0.00 O ATOM 361 CB GLN A 29 -8.125 -4.967 5.224 1.00 0.00 C ATOM 362 CG GLN A 29 -9.139 -4.440 6.261 1.00 0.00 C ATOM 363 CD GLN A 29 -9.294 -2.924 6.248 1.00 0.00 C ATOM 364 OE1 GLN A 29 -10.153 -2.356 5.582 1.00 0.00 O ATOM 365 NE2 GLN A 29 -8.479 -2.208 6.982 1.00 0.00 N ATOM 0 H GLN A 29 -6.307 -5.928 3.981 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.661 -6.745 6.414 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.199 -4.399 5.315 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.515 -4.782 4.223 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.110 -4.898 6.072 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -8.826 -4.756 7.256 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -7.760 -2.667 7.541 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.564 -1.192 6.995 1.00 0.00 H new ATOM 374 N GLY A 30 -9.105 -7.804 3.713 1.00 0.00 N ATOM 375 CA GLY A 30 -9.755 -9.081 3.329 1.00 0.00 C ATOM 376 C GLY A 30 -9.098 -9.718 2.092 1.00 0.00 C ATOM 377 O GLY A 30 -9.753 -9.848 1.059 1.00 0.00 O ATOM 0 H GLY A 30 -8.764 -7.252 2.926 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.704 -9.778 4.165 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.811 -8.903 3.126 1.00 0.00 H new ATOM 381 N ASP A 31 -7.794 -10.061 2.186 1.00 0.00 N ATOM 382 CA ASP A 31 -6.931 -10.387 1.002 1.00 0.00 C ATOM 383 C ASP A 31 -6.997 -9.305 -0.138 1.00 0.00 C ATOM 384 O ASP A 31 -7.566 -9.530 -1.208 1.00 0.00 O ATOM 385 CB ASP A 31 -7.178 -11.821 0.480 1.00 0.00 C ATOM 386 CG ASP A 31 -6.777 -12.928 1.440 1.00 0.00 C ATOM 387 OD1 ASP A 31 -7.575 -13.588 2.097 1.00 0.00 O ATOM 388 OD2 ASP A 31 -5.428 -13.108 1.489 1.00 0.00 O ATOM 0 H ASP A 31 -7.301 -10.123 3.077 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.903 -10.357 1.364 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.237 -11.929 0.245 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.629 -11.952 -0.453 1.00 0.00 H new ATOM 394 N THR A 32 -6.541 -8.082 0.161 1.00 0.00 N ATOM 395 CA THR A 32 -6.922 -6.856 -0.604 1.00 0.00 C ATOM 396 C THR A 32 -6.021 -5.691 -0.097 1.00 0.00 C ATOM 397 O THR A 32 -5.935 -5.454 1.112 1.00 0.00 O ATOM 398 CB THR A 32 -8.439 -6.521 -0.430 1.00 0.00 C ATOM 399 OG1 THR A 32 -9.246 -7.541 -1.011 1.00 0.00 O ATOM 400 CG2 THR A 32 -8.902 -5.242 -1.112 1.00 0.00 C ATOM 0 H THR A 32 -5.900 -7.900 0.933 1.00 0.00 H new ATOM 0 HA THR A 32 -6.768 -7.016 -1.671 1.00 0.00 H new ATOM 0 HB THR A 32 -8.550 -6.421 0.650 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.674 -8.184 -1.479 1.00 0.00 H new ATOM 0 HG21 THR A 32 -9.968 -5.099 -0.932 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.349 -4.394 -0.709 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.722 -5.316 -2.184 1.00 0.00 H new ATOM 408 N CYS A 33 -5.411 -4.945 -1.033 1.00 0.00 N ATOM 409 CA CYS A 33 -4.780 -3.643 -0.715 1.00 0.00 C ATOM 410 C CYS A 33 -5.739 -2.487 -1.073 1.00 0.00 C ATOM 411 O CYS A 33 -5.882 -2.103 -2.237 1.00 0.00 O ATOM 412 CB CYS A 33 -3.408 -3.547 -1.394 1.00 0.00 C ATOM 413 SG CYS A 33 -2.604 -2.004 -0.914 1.00 0.00 S ATOM 0 H CYS A 33 -5.339 -5.216 -2.014 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.596 -3.561 0.356 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.788 -4.397 -1.107 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.523 -3.588 -2.477 1.00 0.00 H new ATOM 418 N LYS A 34 -6.396 -1.956 -0.039 1.00 0.00 N ATOM 419 CA LYS A 34 -7.217 -0.729 -0.136 1.00 0.00 C ATOM 420 C LYS A 34 -6.321 0.527 0.037 1.00 0.00 C ATOM 421 O LYS A 34 -5.947 0.910 1.151 1.00 0.00 O ATOM 422 CB LYS A 34 -8.341 -0.806 0.932 1.00 0.00 C ATOM 423 CG LYS A 34 -9.601 -1.519 0.406 1.00 0.00 C ATOM 424 CD LYS A 34 -10.570 -1.962 1.511 1.00 0.00 C ATOM 425 CE LYS A 34 -10.160 -3.304 2.129 1.00 0.00 C ATOM 426 NZ LYS A 34 -11.093 -3.689 3.201 1.00 0.00 N ATOM 0 H LYS A 34 -6.378 -2.361 0.897 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.681 -0.650 -1.119 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.969 -1.333 1.811 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.604 0.202 1.252 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -10.126 -0.852 -0.278 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.298 -2.393 -0.171 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -10.605 -1.200 2.289 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -11.576 -2.044 1.100 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -10.145 -4.075 1.359 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -9.148 -3.232 2.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -11.070 -4.721 3.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -10.813 -3.225 4.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -12.057 -3.393 2.945 1.00 0.00 H new ATOM 439 N CYS A 35 -5.988 1.167 -1.089 1.00 0.00 N ATOM 440 CA CYS A 35 -5.328 2.485 -1.073 1.00 0.00 C ATOM 441 C CYS A 35 -6.379 3.622 -1.091 1.00 0.00 C ATOM 442 O CYS A 35 -7.048 3.845 -2.104 1.00 0.00 O ATOM 443 CB CYS A 35 -4.402 2.598 -2.303 1.00 0.00 C ATOM 444 SG CYS A 35 -3.736 4.278 -2.374 1.00 0.00 S ATOM 0 H CYS A 35 -6.163 0.798 -2.024 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.741 2.582 -0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.591 1.873 -2.234 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.955 2.372 -3.215 1.00 0.00 H new ATOM 449 N LYS A 36 -6.454 4.403 -0.007 1.00 0.00 N ATOM 450 CA LYS A 36 -7.106 5.741 -0.054 1.00 0.00 C ATOM 451 C LYS A 36 -6.186 6.734 -0.822 1.00 0.00 C ATOM 452 O LYS A 36 -5.078 7.041 -0.374 1.00 0.00 O ATOM 453 CB LYS A 36 -7.402 6.115 1.405 1.00 0.00 C ATOM 454 CG LYS A 36 -8.211 7.407 1.583 1.00 0.00 C ATOM 455 CD LYS A 36 -8.382 7.754 3.073 1.00 0.00 C ATOM 456 CE LYS A 36 -9.078 9.104 3.269 1.00 0.00 C ATOM 457 NZ LYS A 36 -9.187 9.410 4.707 1.00 0.00 N ATOM 0 H LYS A 36 -6.081 4.147 0.907 1.00 0.00 H new ATOM 0 HA LYS A 36 -8.047 5.760 -0.604 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.945 5.294 1.873 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.457 6.217 1.939 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.709 8.228 1.071 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -9.190 7.293 1.118 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.962 6.972 3.564 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.405 7.776 3.555 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.516 9.889 2.763 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -10.070 9.080 2.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.660 10.328 4.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.741 8.667 5.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.236 9.451 5.126 1.00 0.00 H new ATOM 470 N ALA A 37 -6.616 7.136 -2.024 1.00 0.00 N ATOM 471 CA ALA A 37 -5.738 7.827 -2.987 1.00 0.00 C ATOM 472 C ALA A 37 -6.107 9.305 -3.102 1.00 0.00 C ATOM 473 O ALA A 37 -5.281 10.211 -2.989 1.00 0.00 O ATOM 474 CB ALA A 37 -5.881 7.095 -4.325 1.00 0.00 C ATOM 0 H ALA A 37 -7.570 6.996 -2.358 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.700 7.803 -2.657 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.247 7.573 -5.071 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.579 6.055 -4.205 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.920 7.135 -4.653 1.00 0.00 H new