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= 1.14 K(o=2.2,f=-3.2) USER MOD Set 1.2: A 34 LYS NZ :NH3+ -176:sc= 1.06 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 36:sc= 0.136 USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 7 THR OG1 : rot -16:sc= 1.01 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+ 144:sc= 0.271 (180deg=0.0267) USER MOD Single : A 24 SER OG : rot -2:sc= 1.22 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 120:sc= 1.31 USER MOD Single : A 32 THR OG1 : rot -8:sc= 0.945 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 20 N THR A 3 -11.091 5.226 -2.216 1.00 0.00 N ATOM 21 CA THR A 3 -10.353 3.982 -1.852 1.00 0.00 C ATOM 22 C THR A 3 -10.401 2.916 -2.984 1.00 0.00 C ATOM 23 O THR A 3 -11.475 2.533 -3.455 1.00 0.00 O ATOM 24 CB THR A 3 -10.899 3.453 -0.493 1.00 0.00 C ATOM 25 OG1 THR A 3 -10.798 4.464 0.506 1.00 0.00 O ATOM 26 CG2 THR A 3 -10.127 2.267 0.074 1.00 0.00 C ATOM 0 HA THR A 3 -9.294 4.213 -1.732 1.00 0.00 H new ATOM 0 HB THR A 3 -11.923 3.154 -0.714 1.00 0.00 H new ATOM 0 HG1 THR A 3 -10.973 5.340 0.103 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.573 1.962 1.021 1.00 0.00 H new ATOM 0 HG22 THR A 3 -10.167 1.436 -0.631 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.088 2.554 0.238 1.00 0.00 H new ATOM 34 N GLY A 4 -9.216 2.431 -3.379 1.00 0.00 N ATOM 35 CA GLY A 4 -9.075 1.385 -4.412 1.00 0.00 C ATOM 36 C GLY A 4 -8.776 -0.018 -3.843 1.00 0.00 C ATOM 37 O GLY A 4 -7.603 -0.249 -3.538 1.00 0.00 O ATOM 0 H GLY A 4 -8.327 2.750 -2.994 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.993 1.341 -4.998 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.274 1.668 -5.095 1.00 0.00 H new ATOM 41 N PRO A 5 -9.736 -0.974 -3.709 1.00 0.00 N ATOM 42 CA PRO A 5 -9.443 -2.348 -3.190 1.00 0.00 C ATOM 43 C PRO A 5 -8.811 -3.306 -4.238 1.00 0.00 C ATOM 44 O PRO A 5 -9.426 -3.633 -5.257 1.00 0.00 O ATOM 45 CB PRO A 5 -10.850 -2.824 -2.724 1.00 0.00 C ATOM 46 CG PRO A 5 -11.839 -2.095 -3.661 1.00 0.00 C ATOM 47 CD PRO A 5 -11.187 -0.719 -3.874 1.00 0.00 C ATOM 0 HA PRO A 5 -8.688 -2.343 -2.404 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.950 -3.906 -2.807 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.030 -2.567 -1.680 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.966 -2.629 -4.603 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.827 -2.005 -3.209 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.411 -0.321 -4.864 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.548 0.009 -3.148 1.00 0.00 H new ATOM 55 N GLN A 6 -7.589 -3.778 -3.954 1.00 0.00 N ATOM 56 CA GLN A 6 -6.858 -4.716 -4.860 1.00 0.00 C ATOM 57 C GLN A 6 -7.134 -6.218 -4.465 1.00 0.00 C ATOM 58 O GLN A 6 -8.252 -6.567 -4.075 1.00 0.00 O ATOM 59 CB GLN A 6 -5.362 -4.306 -4.870 1.00 0.00 C ATOM 60 CG GLN A 6 -5.063 -2.876 -5.374 1.00 0.00 C ATOM 61 CD GLN A 6 -3.579 -2.514 -5.388 1.00 0.00 C ATOM 62 OE1 GLN A 6 -2.687 -3.257 -4.987 1.00 0.00 O ATOM 63 NE2 GLN A 6 -3.260 -1.332 -5.852 1.00 0.00 N ATOM 0 H GLN A 6 -7.074 -3.534 -3.108 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.220 -4.643 -5.885 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.971 -4.404 -3.857 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.815 -5.013 -5.493 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.461 -2.768 -6.383 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.594 -2.162 -4.744 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.989 -0.703 -6.189 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.283 -1.040 -5.877 1.00 0.00 H new ATOM 72 N THR A 7 -6.176 -7.147 -4.610 1.00 0.00 N ATOM 73 CA THR A 7 -6.320 -8.552 -4.105 1.00 0.00 C ATOM 74 C THR A 7 -4.915 -9.085 -3.679 1.00 0.00 C ATOM 75 O THR A 7 -4.331 -9.954 -4.331 1.00 0.00 O ATOM 76 CB THR A 7 -7.051 -9.426 -5.159 1.00 0.00 C ATOM 77 OG1 THR A 7 -8.307 -8.841 -5.503 1.00 0.00 O ATOM 78 CG2 THR A 7 -7.388 -10.828 -4.668 1.00 0.00 C ATOM 0 H THR A 7 -5.285 -6.965 -5.072 1.00 0.00 H new ATOM 0 HA THR A 7 -6.948 -8.591 -3.215 1.00 0.00 H new ATOM 0 HB THR A 7 -6.357 -9.484 -5.997 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.549 -8.168 -4.833 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.897 -11.378 -5.459 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.470 -11.349 -4.397 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.039 -10.762 -3.796 1.00 0.00 H new ATOM 86 N THR A 8 -4.355 -8.513 -2.596 1.00 0.00 N ATOM 87 CA THR A 8 -2.923 -8.725 -2.230 1.00 0.00 C ATOM 88 C THR A 8 -2.647 -8.374 -0.732 1.00 0.00 C ATOM 89 O THR A 8 -2.958 -7.276 -0.258 1.00 0.00 O ATOM 90 CB THR A 8 -1.960 -8.016 -3.232 1.00 0.00 C ATOM 91 OG1 THR A 8 -0.606 -8.209 -2.834 1.00 0.00 O ATOM 92 CG2 THR A 8 -2.166 -6.526 -3.465 1.00 0.00 C ATOM 0 H THR A 8 -4.862 -7.902 -1.956 1.00 0.00 H new ATOM 0 HA THR A 8 -2.709 -9.790 -2.322 1.00 0.00 H new ATOM 0 HB THR A 8 -2.204 -8.496 -4.180 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.011 -7.761 -3.471 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.429 -6.165 -4.182 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.169 -6.354 -3.857 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.048 -5.991 -2.523 1.00 0.00 H new ATOM 100 N CYS A 9 -2.035 -9.322 0.000 1.00 0.00 N ATOM 101 CA CYS A 9 -1.628 -9.141 1.411 1.00 0.00 C ATOM 102 C CYS A 9 -0.338 -8.305 1.640 1.00 0.00 C ATOM 103 O CYS A 9 -0.422 -7.209 2.207 1.00 0.00 O ATOM 104 CB CYS A 9 -1.588 -10.539 2.073 1.00 0.00 C ATOM 105 SG CYS A 9 -3.243 -10.934 2.668 1.00 0.00 S ATOM 0 H CYS A 9 -1.806 -10.244 -0.371 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.375 -8.514 1.898 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.254 -11.289 1.356 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.876 -10.548 2.898 1.00 0.00 H new ATOM 110 N GLN A 10 0.837 -8.804 1.221 1.00 0.00 N ATOM 111 CA GLN A 10 2.134 -8.089 1.399 1.00 0.00 C ATOM 112 C GLN A 10 2.415 -7.020 0.298 1.00 0.00 C ATOM 113 O GLN A 10 3.329 -7.137 -0.523 1.00 0.00 O ATOM 114 CB GLN A 10 3.267 -9.124 1.614 1.00 0.00 C ATOM 115 CG GLN A 10 3.552 -10.126 0.477 1.00 0.00 C ATOM 116 CD GLN A 10 4.701 -11.074 0.795 1.00 0.00 C ATOM 117 OE1 GLN A 10 4.523 -12.129 1.393 1.00 0.00 O ATOM 118 NE2 GLN A 10 5.911 -10.747 0.408 1.00 0.00 N ATOM 0 H GLN A 10 0.926 -9.706 0.752 1.00 0.00 H new ATOM 0 HA GLN A 10 2.079 -7.481 2.302 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.187 -8.576 1.816 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.033 -9.695 2.512 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.652 -10.708 0.279 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.783 -9.576 -0.435 1.00 0.00 H new ATOM 0 HE21 GLN A 10 6.068 -9.871 -0.090 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.695 -11.369 0.605 1.00 0.00 H new ATOM 127 N ALA A 11 1.604 -5.952 0.302 1.00 0.00 N ATOM 128 CA ALA A 11 1.530 -5.008 -0.836 1.00 0.00 C ATOM 129 C ALA A 11 2.355 -3.717 -0.614 1.00 0.00 C ATOM 130 O ALA A 11 1.821 -2.627 -0.384 1.00 0.00 O ATOM 131 CB ALA A 11 0.032 -4.769 -1.055 1.00 0.00 C ATOM 0 H ALA A 11 0.987 -5.715 1.079 1.00 0.00 H new ATOM 0 HA ALA A 11 1.991 -5.419 -1.734 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.108 -4.077 -1.885 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.458 -5.715 -1.285 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.405 -4.345 -0.151 1.00 0.00 H new ATOM 137 N ALA A 12 3.684 -3.850 -0.757 1.00 0.00 N ATOM 138 CA ALA A 12 4.629 -2.722 -0.577 1.00 0.00 C ATOM 139 C ALA A 12 4.512 -1.561 -1.604 1.00 0.00 C ATOM 140 O ALA A 12 4.535 -0.402 -1.194 1.00 0.00 O ATOM 141 CB ALA A 12 6.042 -3.324 -0.543 1.00 0.00 C ATOM 0 H ALA A 12 4.136 -4.732 -0.998 1.00 0.00 H new ATOM 0 HA ALA A 12 4.374 -2.223 0.358 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.774 -2.527 -0.411 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.118 -4.027 0.286 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.238 -3.846 -1.480 1.00 0.00 H new ATOM 147 N MET A 13 4.336 -1.857 -2.900 1.00 0.00 N ATOM 148 CA MET A 13 4.089 -0.827 -3.944 1.00 0.00 C ATOM 149 C MET A 13 2.714 -0.072 -3.819 1.00 0.00 C ATOM 150 O MET A 13 2.680 1.152 -3.959 1.00 0.00 O ATOM 151 CB MET A 13 4.211 -1.463 -5.354 1.00 0.00 C ATOM 152 CG MET A 13 5.573 -2.085 -5.694 1.00 0.00 C ATOM 153 SD MET A 13 5.730 -3.729 -4.975 1.00 0.00 S ATOM 154 CE MET A 13 7.424 -4.109 -5.452 1.00 0.00 C ATOM 0 H MET A 13 4.359 -2.810 -3.262 1.00 0.00 H new ATOM 0 HA MET A 13 4.856 -0.068 -3.789 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.447 -2.234 -5.451 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.987 -0.698 -6.097 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.689 -2.145 -6.776 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.372 -1.444 -5.322 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.692 -5.100 -5.086 1.00 0.00 H new ATOM 0 HE2 MET A 13 7.509 -4.088 -6.538 1.00 0.00 H new ATOM 0 HE3 MET A 13 8.098 -3.369 -5.021 1.00 0.00 H new ATOM 164 N CYS A 14 1.627 -0.803 -3.511 1.00 0.00 N ATOM 165 CA CYS A 14 0.321 -0.212 -3.118 1.00 0.00 C ATOM 166 C CYS A 14 0.371 0.750 -1.892 1.00 0.00 C ATOM 167 O CYS A 14 -0.057 1.900 -2.001 1.00 0.00 O ATOM 168 CB CYS A 14 -0.588 -1.430 -2.854 1.00 0.00 C ATOM 169 SG CYS A 14 -2.252 -0.961 -2.372 1.00 0.00 S ATOM 0 H CYS A 14 1.623 -1.823 -3.526 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.047 0.440 -3.910 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.634 -2.045 -3.753 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.146 -2.044 -2.069 1.00 0.00 H new ATOM 174 N GLU A 15 0.930 0.285 -0.766 1.00 0.00 N ATOM 175 CA GLU A 15 1.109 1.103 0.458 1.00 0.00 C ATOM 176 C GLU A 15 2.168 2.251 0.357 1.00 0.00 C ATOM 177 O GLU A 15 1.914 3.329 0.896 1.00 0.00 O ATOM 178 CB GLU A 15 1.414 0.149 1.643 1.00 0.00 C ATOM 179 CG GLU A 15 0.218 -0.750 2.038 1.00 0.00 C ATOM 180 CD GLU A 15 0.527 -1.731 3.159 1.00 0.00 C ATOM 181 OE1 GLU A 15 1.560 -2.390 3.237 1.00 0.00 O ATOM 182 OE2 GLU A 15 -0.494 -1.828 4.056 1.00 0.00 O ATOM 0 H GLU A 15 1.274 -0.670 -0.671 1.00 0.00 H new ATOM 0 HA GLU A 15 0.174 1.641 0.615 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.262 -0.483 1.380 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.714 0.741 2.508 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.615 -0.116 2.343 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.110 -1.308 1.161 1.00 0.00 H new ATOM 190 N ALA A 16 3.298 2.064 -0.346 1.00 0.00 N ATOM 191 CA ALA A 16 4.253 3.164 -0.643 1.00 0.00 C ATOM 192 C ALA A 16 3.709 4.313 -1.544 1.00 0.00 C ATOM 193 O ALA A 16 3.936 5.477 -1.211 1.00 0.00 O ATOM 194 CB ALA A 16 5.523 2.543 -1.240 1.00 0.00 C ATOM 0 H ALA A 16 3.580 1.160 -0.724 1.00 0.00 H new ATOM 0 HA ALA A 16 4.455 3.666 0.303 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.241 3.331 -1.467 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.961 1.849 -0.522 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.271 2.007 -2.155 1.00 0.00 H new ATOM 200 N GLY A 17 2.956 4.009 -2.619 1.00 0.00 N ATOM 201 CA GLY A 17 2.136 5.029 -3.325 1.00 0.00 C ATOM 202 C GLY A 17 1.049 5.751 -2.500 1.00 0.00 C ATOM 203 O GLY A 17 0.941 6.976 -2.581 1.00 0.00 O ATOM 0 H GLY A 17 2.894 3.073 -3.020 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.810 5.784 -3.730 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.652 4.546 -4.173 1.00 0.00 H new ATOM 207 N CYS A 18 0.282 5.011 -1.685 1.00 0.00 N ATOM 208 CA CYS A 18 -0.646 5.602 -0.697 1.00 0.00 C ATOM 209 C CYS A 18 -0.025 6.512 0.409 1.00 0.00 C ATOM 210 O CYS A 18 -0.599 7.560 0.711 1.00 0.00 O ATOM 211 CB CYS A 18 -1.470 4.444 -0.102 1.00 0.00 C ATOM 212 SG CYS A 18 -3.190 4.726 -0.516 1.00 0.00 S ATOM 0 H CYS A 18 0.284 3.991 -1.688 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.265 6.319 -1.235 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.132 3.489 -0.504 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.340 4.399 0.979 1.00 0.00 H new ATOM 217 N LYS A 19 1.131 6.139 0.979 1.00 0.00 N ATOM 218 CA LYS A 19 1.934 7.031 1.862 1.00 0.00 C ATOM 219 C LYS A 19 2.688 8.187 1.140 1.00 0.00 C ATOM 220 O LYS A 19 2.783 9.267 1.726 1.00 0.00 O ATOM 221 CB LYS A 19 2.832 6.066 2.668 1.00 0.00 C ATOM 222 CG LYS A 19 3.745 6.671 3.746 1.00 0.00 C ATOM 223 CD LYS A 19 5.147 7.003 3.209 1.00 0.00 C ATOM 224 CE LYS A 19 6.061 7.567 4.300 1.00 0.00 C ATOM 225 NZ LYS A 19 7.392 7.855 3.731 1.00 0.00 N ATOM 0 H LYS A 19 1.544 5.215 0.848 1.00 0.00 H new ATOM 0 HA LYS A 19 1.290 7.619 2.516 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.187 5.331 3.149 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.461 5.524 1.961 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.286 7.578 4.140 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.834 5.972 4.577 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.597 6.103 2.789 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.063 7.726 2.398 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.628 8.476 4.717 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.151 6.853 5.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.011 8.238 4.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.805 6.978 3.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.299 8.552 2.965 1.00 0.00 H new ATOM 238 N GLY A 20 3.175 8.009 -0.103 1.00 0.00 N ATOM 239 CA GLY A 20 3.613 9.138 -0.967 1.00 0.00 C ATOM 240 C GLY A 20 2.579 10.247 -1.272 1.00 0.00 C ATOM 241 O GLY A 20 2.914 11.428 -1.179 1.00 0.00 O ATOM 0 H GLY A 20 3.278 7.092 -0.539 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.478 9.605 -0.497 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.951 8.723 -1.917 1.00 0.00 H new ATOM 245 N LEU A 21 1.330 9.873 -1.579 1.00 0.00 N ATOM 246 CA LEU A 21 0.165 10.791 -1.466 1.00 0.00 C ATOM 247 C LEU A 21 -0.162 11.285 0.000 1.00 0.00 C ATOM 248 O LEU A 21 -0.497 12.457 0.178 1.00 0.00 O ATOM 249 CB LEU A 21 -1.078 10.060 -2.043 1.00 0.00 C ATOM 250 CG LEU A 21 -1.073 9.769 -3.561 1.00 0.00 C ATOM 251 CD1 LEU A 21 -2.235 8.815 -3.892 1.00 0.00 C ATOM 252 CD2 LEU A 21 -1.205 11.042 -4.402 1.00 0.00 C ATOM 0 H LEU A 21 1.089 8.939 -1.910 1.00 0.00 H new ATOM 0 HA LEU A 21 0.425 11.691 -2.023 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.190 9.113 -1.516 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.960 10.658 -1.815 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.114 9.315 -3.809 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.239 8.604 -4.961 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.110 7.884 -3.339 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.179 9.281 -3.610 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.196 10.781 -5.460 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.142 11.543 -4.159 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.371 11.709 -4.186 1.00 0.00 H new ATOM 264 N GLY A 22 -0.076 10.396 1.000 1.00 0.00 N ATOM 265 CA GLY A 22 -0.264 10.734 2.427 1.00 0.00 C ATOM 266 C GLY A 22 -1.647 10.430 3.028 1.00 0.00 C ATOM 267 O GLY A 22 -2.189 11.279 3.737 1.00 0.00 O ATOM 0 H GLY A 22 0.128 9.409 0.844 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.486 10.196 3.007 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.063 11.798 2.555 1.00 0.00 H new ATOM 271 N LYS A 23 -2.209 9.242 2.739 1.00 0.00 N ATOM 272 CA LYS A 23 -3.662 8.999 2.913 1.00 0.00 C ATOM 273 C LYS A 23 -3.965 7.853 3.933 1.00 0.00 C ATOM 274 O LYS A 23 -4.287 8.152 5.086 1.00 0.00 O ATOM 275 CB LYS A 23 -4.311 8.760 1.530 1.00 0.00 C ATOM 276 CG LYS A 23 -4.158 9.812 0.421 1.00 0.00 C ATOM 277 CD LYS A 23 -4.455 11.247 0.845 1.00 0.00 C ATOM 278 CE LYS A 23 -4.891 12.185 -0.288 1.00 0.00 C ATOM 279 NZ LYS A 23 -6.259 11.897 -0.778 1.00 0.00 N ATOM 0 H LYS A 23 -1.689 8.439 2.387 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.112 9.888 3.355 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.915 7.821 1.144 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.379 8.613 1.693 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.139 9.767 0.037 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.821 9.548 -0.403 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.238 11.230 1.603 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.564 11.662 1.316 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.845 13.216 0.062 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.188 12.098 -1.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.732 12.788 -1.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.206 11.284 -1.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.801 11.417 -0.032 1.00 0.00 H new ATOM 292 N SER A 24 -3.934 6.567 3.533 1.00 0.00 N ATOM 293 CA SER A 24 -4.213 5.418 4.435 1.00 0.00 C ATOM 294 C SER A 24 -3.805 4.085 3.725 1.00 0.00 C ATOM 295 O SER A 24 -4.143 3.842 2.559 1.00 0.00 O ATOM 296 CB SER A 24 -5.693 5.327 4.881 1.00 0.00 C ATOM 297 OG SER A 24 -6.051 6.425 5.719 1.00 0.00 O ATOM 0 H SER A 24 -3.715 6.289 2.576 1.00 0.00 H new ATOM 0 HA SER A 24 -3.621 5.579 5.336 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.339 5.311 4.003 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.857 4.391 5.415 1.00 0.00 H new ATOM 0 HG SER A 24 -5.267 6.994 5.866 1.00 0.00 H new ATOM 303 N MET A 25 -3.080 3.242 4.464 1.00 0.00 N ATOM 304 CA MET A 25 -2.443 2.019 3.926 1.00 0.00 C ATOM 305 C MET A 25 -3.093 0.762 4.590 1.00 0.00 C ATOM 306 O MET A 25 -2.832 0.457 5.759 1.00 0.00 O ATOM 307 CB MET A 25 -0.941 2.070 4.308 1.00 0.00 C ATOM 308 CG MET A 25 -0.090 3.140 3.626 1.00 0.00 C ATOM 309 SD MET A 25 1.618 2.980 4.195 1.00 0.00 S ATOM 310 CE MET A 25 1.573 3.927 5.729 1.00 0.00 C ATOM 0 H MET A 25 -2.912 3.382 5.460 1.00 0.00 H new ATOM 0 HA MET A 25 -2.571 1.962 2.845 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.870 2.216 5.386 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.502 1.097 4.089 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.139 3.027 2.543 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.474 4.133 3.860 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.560 3.916 6.192 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.284 4.956 5.513 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.848 3.482 6.410 1.00 0.00 H new ATOM 320 N GLU A 26 -3.949 0.058 3.843 1.00 0.00 N ATOM 321 CA GLU A 26 -4.761 -1.055 4.410 1.00 0.00 C ATOM 322 C GLU A 26 -4.632 -2.348 3.545 1.00 0.00 C ATOM 323 O GLU A 26 -5.564 -2.738 2.834 1.00 0.00 O ATOM 324 CB GLU A 26 -6.230 -0.571 4.554 1.00 0.00 C ATOM 325 CG GLU A 26 -6.464 0.417 5.714 1.00 0.00 C ATOM 326 CD GLU A 26 -7.906 0.893 5.790 1.00 0.00 C ATOM 327 OE1 GLU A 26 -8.801 0.276 6.359 1.00 0.00 O ATOM 328 OE2 GLU A 26 -8.095 2.085 5.157 1.00 0.00 O ATOM 0 H GLU A 26 -4.106 0.227 2.850 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.388 -1.325 5.398 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.537 -0.097 3.622 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.873 -1.439 4.697 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.192 -0.061 6.655 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.806 1.278 5.592 1.00 0.00 H new ATOM 336 N SER A 27 -3.477 -3.033 3.649 1.00 0.00 N ATOM 337 CA SER A 27 -3.262 -4.350 2.998 1.00 0.00 C ATOM 338 C SER A 27 -3.501 -5.577 3.909 1.00 0.00 C ATOM 339 O SER A 27 -3.369 -5.526 5.134 1.00 0.00 O ATOM 340 CB SER A 27 -1.912 -4.396 2.244 1.00 0.00 C ATOM 341 OG SER A 27 -0.800 -4.751 3.065 1.00 0.00 O ATOM 0 H SER A 27 -2.672 -2.698 4.179 1.00 0.00 H new ATOM 0 HA SER A 27 -4.053 -4.438 2.253 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.989 -5.112 1.425 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.724 -3.420 1.797 1.00 0.00 H new ATOM 0 HG SER A 27 -0.386 -5.570 2.720 1.00 0.00 H new ATOM 347 N CYS A 28 -3.898 -6.687 3.261 1.00 0.00 N ATOM 348 CA CYS A 28 -4.366 -7.930 3.931 1.00 0.00 C ATOM 349 C CYS A 28 -5.689 -7.870 4.762 1.00 0.00 C ATOM 350 O CYS A 28 -5.998 -8.807 5.502 1.00 0.00 O ATOM 351 CB CYS A 28 -3.191 -8.597 4.660 1.00 0.00 C ATOM 352 SG CYS A 28 -3.327 -10.389 4.595 1.00 0.00 S ATOM 0 H CYS A 28 -3.906 -6.754 2.243 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.707 -8.572 3.119 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.251 -8.283 4.206 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.169 -8.268 5.699 1.00 0.00 H new ATOM 357 N GLN A 29 -6.504 -6.823 4.563 1.00 0.00 N ATOM 358 CA GLN A 29 -7.797 -6.626 5.280 1.00 0.00 C ATOM 359 C GLN A 29 -8.899 -7.690 4.979 1.00 0.00 C ATOM 360 O GLN A 29 -9.632 -8.079 5.890 1.00 0.00 O ATOM 361 CB GLN A 29 -8.227 -5.163 4.998 1.00 0.00 C ATOM 362 CG GLN A 29 -9.287 -4.579 5.954 1.00 0.00 C ATOM 363 CD GLN A 29 -10.725 -4.583 5.465 1.00 0.00 C ATOM 364 OE1 GLN A 29 -11.228 -3.594 4.943 1.00 0.00 O ATOM 365 NE2 GLN A 29 -11.461 -5.655 5.628 1.00 0.00 N ATOM 0 H GLN A 29 -6.294 -6.078 3.898 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.652 -6.788 6.348 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.341 -4.530 5.038 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.613 -5.107 3.980 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.245 -5.136 6.890 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -9.009 -3.550 6.183 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.061 -6.488 6.060 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.434 -5.657 5.323 1.00 0.00 H new ATOM 374 N GLY A 30 -8.974 -8.171 3.732 1.00 0.00 N ATOM 375 CA GLY A 30 -9.540 -9.512 3.442 1.00 0.00 C ATOM 376 C GLY A 30 -8.911 -10.138 2.187 1.00 0.00 C ATOM 377 O GLY A 30 -9.611 -10.338 1.195 1.00 0.00 O ATOM 0 H GLY A 30 -8.655 -7.663 2.907 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.376 -10.168 4.297 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.618 -9.430 3.306 1.00 0.00 H new ATOM 381 N ASP A 31 -7.580 -10.374 2.211 1.00 0.00 N ATOM 382 CA ASP A 31 -6.752 -10.565 0.974 1.00 0.00 C ATOM 383 C ASP A 31 -6.966 -9.430 -0.090 1.00 0.00 C ATOM 384 O ASP A 31 -7.622 -9.624 -1.115 1.00 0.00 O ATOM 385 CB ASP A 31 -6.902 -11.985 0.382 1.00 0.00 C ATOM 386 CG ASP A 31 -6.319 -13.088 1.251 1.00 0.00 C ATOM 387 OD1 ASP A 31 -5.122 -13.196 1.500 1.00 0.00 O ATOM 388 OD2 ASP A 31 -7.270 -13.939 1.725 1.00 0.00 O ATOM 0 H ASP A 31 -7.042 -10.439 3.075 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.712 -10.474 1.287 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.960 -12.188 0.218 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.417 -12.013 -0.594 1.00 0.00 H new ATOM 394 N THR A 32 -6.537 -8.205 0.241 1.00 0.00 N ATOM 395 CA THR A 32 -7.000 -6.962 -0.445 1.00 0.00 C ATOM 396 C THR A 32 -6.091 -5.795 0.043 1.00 0.00 C ATOM 397 O THR A 32 -5.948 -5.583 1.251 1.00 0.00 O ATOM 398 CB THR A 32 -8.507 -6.669 -0.145 1.00 0.00 C ATOM 399 OG1 THR A 32 -9.336 -7.705 -0.663 1.00 0.00 O ATOM 400 CG2 THR A 32 -9.051 -5.394 -0.775 1.00 0.00 C ATOM 0 H THR A 32 -5.862 -8.034 0.987 1.00 0.00 H new ATOM 0 HA THR A 32 -6.922 -7.079 -1.526 1.00 0.00 H new ATOM 0 HB THR A 32 -8.534 -6.582 0.941 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.797 -8.311 -1.213 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.102 -5.277 -0.511 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.487 -4.537 -0.407 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.954 -5.454 -1.859 1.00 0.00 H new ATOM 408 N CYS A 33 -5.538 -5.021 -0.905 1.00 0.00 N ATOM 409 CA CYS A 33 -4.915 -3.716 -0.589 1.00 0.00 C ATOM 410 C CYS A 33 -5.895 -2.568 -0.898 1.00 0.00 C ATOM 411 O CYS A 33 -6.066 -2.164 -2.050 1.00 0.00 O ATOM 412 CB CYS A 33 -3.561 -3.584 -1.295 1.00 0.00 C ATOM 413 SG CYS A 33 -2.770 -2.048 -0.769 1.00 0.00 S ATOM 0 H CYS A 33 -5.507 -5.271 -1.893 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.703 -3.654 0.478 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.926 -4.436 -1.053 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.699 -3.585 -2.376 1.00 0.00 H new ATOM 418 N LYS A 34 -6.525 -2.051 0.162 1.00 0.00 N ATOM 419 CA LYS A 34 -7.292 -0.788 0.105 1.00 0.00 C ATOM 420 C LYS A 34 -6.324 0.422 0.246 1.00 0.00 C ATOM 421 O LYS A 34 -5.957 0.838 1.350 1.00 0.00 O ATOM 422 CB LYS A 34 -8.371 -0.792 1.221 1.00 0.00 C ATOM 423 CG LYS A 34 -9.630 -1.585 0.830 1.00 0.00 C ATOM 424 CD LYS A 34 -10.641 -1.670 1.982 1.00 0.00 C ATOM 425 CE LYS A 34 -11.854 -2.529 1.601 1.00 0.00 C ATOM 426 NZ LYS A 34 -12.776 -2.605 2.750 1.00 0.00 N ATOM 0 H LYS A 34 -6.522 -2.489 1.083 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.797 -0.698 -0.857 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.946 -1.219 2.129 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.652 0.236 1.452 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -10.102 -1.113 -0.032 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.344 -2.591 0.525 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -10.157 -2.092 2.863 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -10.973 -0.667 2.251 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -12.363 -2.098 0.739 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -11.530 -3.529 1.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -13.566 -3.241 2.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -12.267 -2.971 3.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -13.146 -1.656 2.962 1.00 0.00 H new ATOM 439 N CYS A 35 -5.929 0.982 -0.902 1.00 0.00 N ATOM 440 CA CYS A 35 -5.231 2.280 -0.940 1.00 0.00 C ATOM 441 C CYS A 35 -6.262 3.432 -1.039 1.00 0.00 C ATOM 442 O CYS A 35 -6.961 3.573 -2.049 1.00 0.00 O ATOM 443 CB CYS A 35 -4.260 2.289 -2.137 1.00 0.00 C ATOM 444 SG CYS A 35 -3.552 3.941 -2.323 1.00 0.00 S ATOM 0 H CYS A 35 -6.079 0.561 -1.819 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.659 2.427 -0.024 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.467 1.557 -1.982 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.785 2.002 -3.048 1.00 0.00 H new ATOM 449 N LYS A 36 -6.311 4.290 -0.013 1.00 0.00 N ATOM 450 CA LYS A 36 -7.017 5.592 -0.105 1.00 0.00 C ATOM 451 C LYS A 36 -6.251 6.568 -1.046 1.00 0.00 C ATOM 452 O LYS A 36 -5.098 6.915 -0.789 1.00 0.00 O ATOM 453 CB LYS A 36 -7.183 6.092 1.344 1.00 0.00 C ATOM 454 CG LYS A 36 -8.000 7.388 1.467 1.00 0.00 C ATOM 455 CD LYS A 36 -8.082 7.878 2.921 1.00 0.00 C ATOM 456 CE LYS A 36 -8.774 9.243 3.071 1.00 0.00 C ATOM 457 NZ LYS A 36 -7.904 10.371 2.676 1.00 0.00 N ATOM 0 H LYS A 36 -5.874 4.115 0.892 1.00 0.00 H new ATOM 0 HA LYS A 36 -8.003 5.507 -0.561 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.666 5.313 1.934 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.196 6.254 1.777 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.547 8.163 0.848 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -9.006 7.221 1.083 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.621 7.140 3.515 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.074 7.944 3.331 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.678 9.256 2.462 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.086 9.376 4.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -8.420 11.266 2.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.053 10.379 3.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -7.627 10.263 1.680 1.00 0.00 H new ATOM 470 N ALA A 37 -6.885 6.957 -2.155 1.00 0.00 N ATOM 471 CA ALA A 37 -6.250 7.814 -3.177 1.00 0.00 C ATOM 472 C ALA A 37 -7.213 8.949 -3.519 1.00 0.00 C ATOM 473 O ALA A 37 -7.025 10.115 -3.173 1.00 0.00 O ATOM 474 CB ALA A 37 -5.928 6.947 -4.396 1.00 0.00 C ATOM 0 H ALA A 37 -7.845 6.693 -2.375 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.320 8.255 -2.817 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.458 7.560 -5.165 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.248 6.147 -4.104 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.849 6.516 -4.789 1.00 0.00 H new