USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=7 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 Single : A 3 THR OG1 : rot 26:sc= 0.136 USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 7 THR OG1 : rot -6:sc= 0.506 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+ 172:sc= 0 (180deg=-0.0358) USER MOD Single : A 24 SER OG : rot 180:sc= -0.0133 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -67:sc= 1.08 USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 32 THR OG1 : rot -9:sc= 0.947 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 20 N THR A 3 -10.993 5.213 -2.198 1.00 0.00 N ATOM 21 CA THR A 3 -10.335 3.970 -1.707 1.00 0.00 C ATOM 22 C THR A 3 -10.453 2.816 -2.741 1.00 0.00 C ATOM 23 O THR A 3 -11.554 2.371 -3.078 1.00 0.00 O ATOM 24 CB THR A 3 -10.900 3.609 -0.306 1.00 0.00 C ATOM 25 OG1 THR A 3 -10.763 4.711 0.587 1.00 0.00 O ATOM 26 CG2 THR A 3 -10.164 2.463 0.376 1.00 0.00 C ATOM 0 HA THR A 3 -9.264 4.141 -1.594 1.00 0.00 H new ATOM 0 HB THR A 3 -11.937 3.330 -0.495 1.00 0.00 H new ATOM 0 HG1 THR A 3 -10.750 5.547 0.076 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.615 2.269 1.349 1.00 0.00 H new ATOM 0 HG22 THR A 3 -10.233 1.567 -0.241 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.116 2.732 0.509 1.00 0.00 H new ATOM 34 N GLY A 4 -9.295 2.348 -3.225 1.00 0.00 N ATOM 35 CA GLY A 4 -9.220 1.321 -4.283 1.00 0.00 C ATOM 36 C GLY A 4 -8.885 -0.092 -3.767 1.00 0.00 C ATOM 37 O GLY A 4 -7.697 -0.318 -3.521 1.00 0.00 O ATOM 0 H GLY A 4 -8.383 2.667 -2.898 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.174 1.287 -4.809 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.465 1.619 -5.010 1.00 0.00 H new ATOM 41 N PRO A 5 -9.829 -1.063 -3.619 1.00 0.00 N ATOM 42 CA PRO A 5 -9.500 -2.439 -3.129 1.00 0.00 C ATOM 43 C PRO A 5 -8.851 -3.363 -4.194 1.00 0.00 C ATOM 44 O PRO A 5 -9.464 -3.697 -5.212 1.00 0.00 O ATOM 45 CB PRO A 5 -10.892 -2.961 -2.665 1.00 0.00 C ATOM 46 CG PRO A 5 -11.906 -2.227 -3.569 1.00 0.00 C ATOM 47 CD PRO A 5 -11.287 -0.830 -3.742 1.00 0.00 C ATOM 0 HA PRO A 5 -8.740 -2.426 -2.347 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.968 -4.042 -2.781 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.067 -2.740 -1.612 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.029 -2.733 -4.527 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.892 -2.175 -3.107 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.541 -0.398 -4.710 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.646 -0.138 -2.980 1.00 0.00 H new ATOM 55 N GLN A 6 -7.616 -3.806 -3.922 1.00 0.00 N ATOM 56 CA GLN A 6 -6.885 -4.752 -4.817 1.00 0.00 C ATOM 57 C GLN A 6 -7.176 -6.248 -4.414 1.00 0.00 C ATOM 58 O GLN A 6 -8.286 -6.580 -3.986 1.00 0.00 O ATOM 59 CB GLN A 6 -5.386 -4.352 -4.814 1.00 0.00 C ATOM 60 CG GLN A 6 -5.074 -2.931 -5.338 1.00 0.00 C ATOM 61 CD GLN A 6 -3.589 -2.579 -5.350 1.00 0.00 C ATOM 62 OE1 GLN A 6 -2.702 -3.326 -4.945 1.00 0.00 O ATOM 63 NE2 GLN A 6 -3.261 -1.402 -5.821 1.00 0.00 N ATOM 0 H GLN A 6 -7.091 -3.532 -3.092 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.236 -4.683 -5.847 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.008 -4.436 -3.795 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.835 -5.072 -5.419 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.466 -2.835 -6.350 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.603 -2.204 -4.721 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.985 -0.769 -6.161 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.282 -1.118 -5.847 1.00 0.00 H new ATOM 72 N THR A 7 -6.239 -7.192 -4.595 1.00 0.00 N ATOM 73 CA THR A 7 -6.394 -8.595 -4.086 1.00 0.00 C ATOM 74 C THR A 7 -4.993 -9.145 -3.676 1.00 0.00 C ATOM 75 O THR A 7 -4.418 -10.012 -4.340 1.00 0.00 O ATOM 76 CB THR A 7 -7.149 -9.459 -5.130 1.00 0.00 C ATOM 77 OG1 THR A 7 -8.400 -8.856 -5.458 1.00 0.00 O ATOM 78 CG2 THR A 7 -7.498 -10.857 -4.633 1.00 0.00 C ATOM 0 H THR A 7 -5.361 -7.025 -5.087 1.00 0.00 H new ATOM 0 HA THR A 7 -7.011 -8.626 -3.188 1.00 0.00 H new ATOM 0 HB THR A 7 -6.467 -9.528 -5.978 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.553 -8.083 -4.875 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.024 -11.401 -5.417 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.583 -11.390 -4.373 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.137 -10.781 -3.753 1.00 0.00 H new ATOM 86 N THR A 8 -4.426 -8.585 -2.592 1.00 0.00 N ATOM 87 CA THR A 8 -2.997 -8.806 -2.230 1.00 0.00 C ATOM 88 C THR A 8 -2.724 -8.460 -0.732 1.00 0.00 C ATOM 89 O THR A 8 -3.012 -7.353 -0.266 1.00 0.00 O ATOM 90 CB THR A 8 -2.033 -8.087 -3.224 1.00 0.00 C ATOM 91 OG1 THR A 8 -0.679 -8.297 -2.832 1.00 0.00 O ATOM 92 CG2 THR A 8 -2.229 -6.591 -3.428 1.00 0.00 C ATOM 0 H THR A 8 -4.928 -7.975 -1.946 1.00 0.00 H new ATOM 0 HA THR A 8 -2.784 -9.870 -2.332 1.00 0.00 H new ATOM 0 HB THR A 8 -2.283 -8.547 -4.180 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.082 -7.843 -3.463 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.493 -6.222 -4.142 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.232 -6.404 -3.811 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.102 -6.074 -2.477 1.00 0.00 H new ATOM 100 N CYS A 9 -2.133 -9.415 0.008 1.00 0.00 N ATOM 101 CA CYS A 9 -1.654 -9.201 1.391 1.00 0.00 C ATOM 102 C CYS A 9 -0.333 -8.395 1.518 1.00 0.00 C ATOM 103 O CYS A 9 -0.363 -7.291 2.065 1.00 0.00 O ATOM 104 CB CYS A 9 -1.610 -10.574 2.098 1.00 0.00 C ATOM 105 SG CYS A 9 -3.248 -10.917 2.772 1.00 0.00 S ATOM 0 H CYS A 9 -1.972 -10.362 -0.335 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.363 -8.545 1.896 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.318 -11.354 1.395 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.866 -10.567 2.894 1.00 0.00 H new ATOM 110 N GLN A 10 0.809 -8.917 1.038 1.00 0.00 N ATOM 111 CA GLN A 10 2.123 -8.218 1.152 1.00 0.00 C ATOM 112 C GLN A 10 2.341 -7.109 0.077 1.00 0.00 C ATOM 113 O GLN A 10 3.155 -7.233 -0.842 1.00 0.00 O ATOM 114 CB GLN A 10 3.260 -9.266 1.258 1.00 0.00 C ATOM 115 CG GLN A 10 3.454 -10.241 0.079 1.00 0.00 C ATOM 116 CD GLN A 10 4.660 -11.156 0.257 1.00 0.00 C ATOM 117 OE1 GLN A 10 5.784 -10.824 -0.100 1.00 0.00 O ATOM 118 NE2 GLN A 10 4.482 -12.335 0.802 1.00 0.00 N ATOM 0 H GLN A 10 0.860 -9.820 0.566 1.00 0.00 H new ATOM 0 HA GLN A 10 2.132 -7.642 2.078 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.197 -8.729 1.406 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.087 -9.858 2.157 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.557 -10.849 -0.034 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.570 -9.670 -0.842 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.551 -12.622 1.103 1.00 0.00 H new ATOM 0 HE22 GLN A 10 5.275 -12.965 0.925 1.00 0.00 H new ATOM 127 N ALA A 11 1.596 -6.000 0.211 1.00 0.00 N ATOM 128 CA ALA A 11 1.464 -5.003 -0.877 1.00 0.00 C ATOM 129 C ALA A 11 2.299 -3.720 -0.643 1.00 0.00 C ATOM 130 O ALA A 11 1.774 -2.639 -0.354 1.00 0.00 O ATOM 131 CB ALA A 11 -0.042 -4.751 -1.010 1.00 0.00 C ATOM 0 H ALA A 11 1.076 -5.767 1.057 1.00 0.00 H new ATOM 0 HA ALA A 11 1.879 -5.378 -1.813 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.220 -4.021 -1.799 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.547 -5.685 -1.259 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.432 -4.368 -0.067 1.00 0.00 H new ATOM 137 N ALA A 12 3.621 -3.843 -0.840 1.00 0.00 N ATOM 138 CA ALA A 12 4.567 -2.715 -0.664 1.00 0.00 C ATOM 139 C ALA A 12 4.435 -1.547 -1.684 1.00 0.00 C ATOM 140 O ALA A 12 4.463 -0.391 -1.269 1.00 0.00 O ATOM 141 CB ALA A 12 5.982 -3.313 -0.650 1.00 0.00 C ATOM 0 H ALA A 12 4.067 -4.715 -1.123 1.00 0.00 H new ATOM 0 HA ALA A 12 4.323 -2.223 0.278 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.713 -2.515 -0.522 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.070 -4.021 0.174 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.169 -3.828 -1.592 1.00 0.00 H new ATOM 147 N MET A 13 4.243 -1.838 -2.979 1.00 0.00 N ATOM 148 CA MET A 13 3.990 -0.805 -4.018 1.00 0.00 C ATOM 149 C MET A 13 2.627 -0.032 -3.866 1.00 0.00 C ATOM 150 O MET A 13 2.604 1.194 -3.992 1.00 0.00 O ATOM 151 CB MET A 13 4.069 -1.446 -5.429 1.00 0.00 C ATOM 152 CG MET A 13 5.414 -2.081 -5.811 1.00 0.00 C ATOM 153 SD MET A 13 5.680 -3.675 -5.011 1.00 0.00 S ATOM 154 CE MET A 13 4.706 -4.776 -6.055 1.00 0.00 C ATOM 0 H MET A 13 4.257 -2.790 -3.344 1.00 0.00 H new ATOM 0 HA MET A 13 4.771 -0.058 -3.880 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.296 -2.211 -5.501 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.830 -0.680 -6.167 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.457 -2.210 -6.893 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.222 -1.402 -5.539 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.779 -5.796 -5.677 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.663 -4.459 -6.044 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.086 -4.740 -7.076 1.00 0.00 H new ATOM 164 N CYS A 14 1.539 -0.757 -3.552 1.00 0.00 N ATOM 165 CA CYS A 14 0.242 -0.165 -3.136 1.00 0.00 C ATOM 166 C CYS A 14 0.311 0.791 -1.909 1.00 0.00 C ATOM 167 O CYS A 14 -0.124 1.940 -2.006 1.00 0.00 O ATOM 168 CB CYS A 14 -0.660 -1.385 -2.862 1.00 0.00 C ATOM 169 SG CYS A 14 -2.314 -0.922 -2.343 1.00 0.00 S ATOM 0 H CYS A 14 1.528 -1.777 -3.578 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.138 0.492 -3.918 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.724 -1.994 -3.764 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.202 -2.004 -2.091 1.00 0.00 H new ATOM 174 N GLU A 15 0.892 0.326 -0.793 1.00 0.00 N ATOM 175 CA GLU A 15 1.093 1.153 0.422 1.00 0.00 C ATOM 176 C GLU A 15 2.153 2.296 0.299 1.00 0.00 C ATOM 177 O GLU A 15 1.913 3.373 0.845 1.00 0.00 O ATOM 178 CB GLU A 15 1.417 0.218 1.615 1.00 0.00 C ATOM 179 CG GLU A 15 0.229 -0.675 2.032 1.00 0.00 C ATOM 180 CD GLU A 15 0.489 -1.568 3.234 1.00 0.00 C ATOM 181 OE1 GLU A 15 -0.327 -1.734 4.138 1.00 0.00 O ATOM 182 OE2 GLU A 15 1.682 -2.227 3.167 1.00 0.00 O ATOM 0 H GLU A 15 1.237 -0.629 -0.700 1.00 0.00 H new ATOM 0 HA GLU A 15 0.157 1.688 0.581 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.264 -0.416 1.351 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.725 0.823 2.468 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.627 -0.037 2.251 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.049 -1.302 1.185 1.00 0.00 H new ATOM 190 N ALA A 16 3.270 2.102 -0.422 1.00 0.00 N ATOM 191 CA ALA A 16 4.233 3.193 -0.726 1.00 0.00 C ATOM 192 C ALA A 16 3.690 4.356 -1.609 1.00 0.00 C ATOM 193 O ALA A 16 3.942 5.514 -1.274 1.00 0.00 O ATOM 194 CB ALA A 16 5.485 2.559 -1.348 1.00 0.00 C ATOM 0 H ALA A 16 3.536 1.197 -0.810 1.00 0.00 H new ATOM 0 HA ALA A 16 4.456 3.687 0.220 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.210 3.339 -1.581 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.925 1.854 -0.642 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.211 2.033 -2.263 1.00 0.00 H new ATOM 200 N GLY A 17 2.910 4.070 -2.670 1.00 0.00 N ATOM 201 CA GLY A 17 2.094 5.108 -3.352 1.00 0.00 C ATOM 202 C GLY A 17 1.029 5.833 -2.502 1.00 0.00 C ATOM 203 O GLY A 17 0.944 7.062 -2.562 1.00 0.00 O ATOM 0 H GLY A 17 2.824 3.138 -3.075 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.772 5.859 -3.758 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.591 4.641 -4.199 1.00 0.00 H new ATOM 207 N CYS A 18 0.255 5.096 -1.693 1.00 0.00 N ATOM 208 CA CYS A 18 -0.654 5.691 -0.691 1.00 0.00 C ATOM 209 C CYS A 18 -0.010 6.548 0.441 1.00 0.00 C ATOM 210 O CYS A 18 -0.577 7.585 0.790 1.00 0.00 O ATOM 211 CB CYS A 18 -1.524 4.547 -0.140 1.00 0.00 C ATOM 212 SG CYS A 18 -3.209 4.839 -0.680 1.00 0.00 S ATOM 0 H CYS A 18 0.238 4.076 -1.711 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.243 6.449 -1.207 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.166 3.584 -0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.471 4.515 0.948 1.00 0.00 H new ATOM 217 N LYS A 19 1.150 6.152 0.984 1.00 0.00 N ATOM 218 CA LYS A 19 1.967 7.013 1.884 1.00 0.00 C ATOM 219 C LYS A 19 2.732 8.175 1.185 1.00 0.00 C ATOM 220 O LYS A 19 2.849 9.239 1.796 1.00 0.00 O ATOM 221 CB LYS A 19 2.865 6.026 2.662 1.00 0.00 C ATOM 222 CG LYS A 19 3.794 6.601 3.743 1.00 0.00 C ATOM 223 CD LYS A 19 5.197 6.923 3.201 1.00 0.00 C ATOM 224 CE LYS A 19 6.127 7.456 4.295 1.00 0.00 C ATOM 225 NZ LYS A 19 7.457 7.736 3.720 1.00 0.00 N ATOM 0 H LYS A 19 1.557 5.231 0.819 1.00 0.00 H new ATOM 0 HA LYS A 19 1.327 7.587 2.554 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.219 5.287 3.135 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.482 5.494 1.939 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.350 7.507 4.155 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.879 5.887 4.562 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.631 6.025 2.762 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.117 7.661 2.403 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.710 8.364 4.731 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.214 6.726 5.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.088 8.098 4.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.855 6.861 3.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.367 8.447 2.966 1.00 0.00 H new ATOM 238 N GLY A 20 3.210 8.018 -0.066 1.00 0.00 N ATOM 239 CA GLY A 20 3.646 9.165 -0.909 1.00 0.00 C ATOM 240 C GLY A 20 2.617 10.290 -1.166 1.00 0.00 C ATOM 241 O GLY A 20 2.963 11.466 -1.050 1.00 0.00 O ATOM 0 H GLY A 20 3.306 7.110 -0.521 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.524 9.612 -0.442 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.964 8.772 -1.875 1.00 0.00 H new ATOM 245 N LEU A 21 1.358 9.933 -1.452 1.00 0.00 N ATOM 246 CA LEU A 21 0.202 10.852 -1.282 1.00 0.00 C ATOM 247 C LEU A 21 -0.075 11.298 0.210 1.00 0.00 C ATOM 248 O LEU A 21 -0.291 12.487 0.449 1.00 0.00 O ATOM 249 CB LEU A 21 -1.055 10.152 -1.863 1.00 0.00 C ATOM 250 CG LEU A 21 -1.079 9.922 -3.392 1.00 0.00 C ATOM 251 CD1 LEU A 21 -2.253 8.989 -3.738 1.00 0.00 C ATOM 252 CD2 LEU A 21 -1.219 11.228 -4.180 1.00 0.00 C ATOM 0 H LEU A 21 1.103 9.011 -1.805 1.00 0.00 H new ATOM 0 HA LEU A 21 0.445 11.772 -1.813 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.163 9.185 -1.372 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.929 10.745 -1.595 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.127 9.473 -3.675 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.279 8.820 -4.815 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.124 8.036 -3.224 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.189 9.449 -3.420 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.231 11.009 -5.248 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.149 11.723 -3.901 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.377 11.882 -3.953 1.00 0.00 H new ATOM 264 N GLY A 22 -0.066 10.358 1.166 1.00 0.00 N ATOM 265 CA GLY A 22 -0.136 10.653 2.615 1.00 0.00 C ATOM 266 C GLY A 22 -1.487 10.423 3.314 1.00 0.00 C ATOM 267 O GLY A 22 -1.861 11.241 4.155 1.00 0.00 O ATOM 0 H GLY A 22 -0.010 9.361 0.959 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.614 10.045 3.120 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.147 11.695 2.762 1.00 0.00 H new ATOM 271 N LYS A 23 -2.210 9.337 2.974 1.00 0.00 N ATOM 272 CA LYS A 23 -3.658 9.217 3.322 1.00 0.00 C ATOM 273 C LYS A 23 -3.933 7.970 4.202 1.00 0.00 C ATOM 274 O LYS A 23 -4.025 8.134 5.421 1.00 0.00 O ATOM 275 CB LYS A 23 -4.481 9.287 2.011 1.00 0.00 C ATOM 276 CG LYS A 23 -4.422 10.672 1.332 1.00 0.00 C ATOM 277 CD LYS A 23 -4.565 10.610 -0.191 1.00 0.00 C ATOM 278 CE LYS A 23 -5.991 10.731 -0.731 1.00 0.00 C ATOM 279 NZ LYS A 23 -6.569 12.077 -0.521 1.00 0.00 N ATOM 0 H LYS A 23 -1.831 8.537 2.467 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.978 10.049 3.949 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.112 8.533 1.316 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.520 9.039 2.228 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.214 11.301 1.738 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.475 11.150 1.581 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.963 11.408 -0.626 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.144 9.667 -0.539 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.992 10.502 -1.797 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.624 9.989 -0.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.478 12.147 -1.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.721 12.235 0.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.915 12.797 -0.889 1.00 0.00 H new ATOM 292 N SER A 24 -4.076 6.748 3.642 1.00 0.00 N ATOM 293 CA SER A 24 -4.243 5.520 4.463 1.00 0.00 C ATOM 294 C SER A 24 -3.843 4.226 3.689 1.00 0.00 C ATOM 295 O SER A 24 -4.119 4.064 2.494 1.00 0.00 O ATOM 296 CB SER A 24 -5.664 5.398 5.073 1.00 0.00 C ATOM 297 OG SER A 24 -6.680 5.124 4.116 1.00 0.00 O ATOM 0 H SER A 24 -4.080 6.583 2.636 1.00 0.00 H new ATOM 0 HA SER A 24 -3.547 5.624 5.296 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.661 4.606 5.822 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.907 6.326 5.591 1.00 0.00 H new ATOM 0 HG SER A 24 -7.547 5.059 4.569 1.00 0.00 H new ATOM 303 N MET A 25 -3.189 3.320 4.422 1.00 0.00 N ATOM 304 CA MET A 25 -2.568 2.098 3.869 1.00 0.00 C ATOM 305 C MET A 25 -3.224 0.845 4.538 1.00 0.00 C ATOM 306 O MET A 25 -2.951 0.534 5.702 1.00 0.00 O ATOM 307 CB MET A 25 -1.064 2.142 4.239 1.00 0.00 C ATOM 308 CG MET A 25 -0.218 3.223 3.565 1.00 0.00 C ATOM 309 SD MET A 25 1.492 3.039 4.123 1.00 0.00 S ATOM 310 CE MET A 25 1.464 3.962 5.672 1.00 0.00 C ATOM 0 H MET A 25 -3.071 3.410 5.431 1.00 0.00 H new ATOM 0 HA MET A 25 -2.704 2.042 2.789 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.984 2.272 5.318 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.627 1.172 4.001 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.275 3.128 2.481 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.595 4.213 3.819 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.453 3.935 6.129 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.184 4.997 5.474 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.738 3.513 6.350 1.00 0.00 H new ATOM 320 N GLU A 26 -4.097 0.152 3.802 1.00 0.00 N ATOM 321 CA GLU A 26 -4.929 -0.941 4.380 1.00 0.00 C ATOM 322 C GLU A 26 -4.744 -2.272 3.577 1.00 0.00 C ATOM 323 O GLU A 26 -5.624 -2.702 2.823 1.00 0.00 O ATOM 324 CB GLU A 26 -6.407 -0.480 4.412 1.00 0.00 C ATOM 325 CG GLU A 26 -6.737 0.651 5.403 1.00 0.00 C ATOM 326 CD GLU A 26 -8.213 1.032 5.359 1.00 0.00 C ATOM 327 OE1 GLU A 26 -8.749 1.599 4.411 1.00 0.00 O ATOM 328 OE2 GLU A 26 -8.876 0.672 6.493 1.00 0.00 O ATOM 0 H GLU A 26 -4.256 0.317 2.808 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.607 -1.151 5.400 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.687 -0.153 3.411 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -7.031 -1.341 4.652 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.473 0.337 6.413 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -6.129 1.526 5.171 1.00 0.00 H new ATOM 336 N SER A 27 -3.588 -2.928 3.775 1.00 0.00 N ATOM 337 CA SER A 27 -3.282 -4.237 3.146 1.00 0.00 C ATOM 338 C SER A 27 -3.552 -5.480 4.032 1.00 0.00 C ATOM 339 O SER A 27 -3.489 -5.436 5.263 1.00 0.00 O ATOM 340 CB SER A 27 -1.847 -4.241 2.573 1.00 0.00 C ATOM 341 OG SER A 27 -0.843 -4.262 3.585 1.00 0.00 O ATOM 0 H SER A 27 -2.840 -2.574 4.371 1.00 0.00 H new ATOM 0 HA SER A 27 -3.998 -4.338 2.330 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.722 -5.110 1.927 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.708 -3.358 1.950 1.00 0.00 H new ATOM 0 HG SER A 27 -0.865 -3.419 4.085 1.00 0.00 H new ATOM 347 N CYS A 28 -3.883 -6.596 3.354 1.00 0.00 N ATOM 348 CA CYS A 28 -4.321 -7.868 3.992 1.00 0.00 C ATOM 349 C CYS A 28 -5.638 -7.850 4.834 1.00 0.00 C ATOM 350 O CYS A 28 -5.881 -8.750 5.640 1.00 0.00 O ATOM 351 CB CYS A 28 -3.122 -8.518 4.695 1.00 0.00 C ATOM 352 SG CYS A 28 -3.254 -10.311 4.683 1.00 0.00 S ATOM 0 H CYS A 28 -3.856 -6.648 2.336 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.657 -8.505 3.174 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.199 -8.215 4.200 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.063 -8.162 5.724 1.00 0.00 H new ATOM 357 N GLN A 29 -6.520 -6.877 4.562 1.00 0.00 N ATOM 358 CA GLN A 29 -7.833 -6.724 5.247 1.00 0.00 C ATOM 359 C GLN A 29 -8.843 -7.893 5.001 1.00 0.00 C ATOM 360 O GLN A 29 -9.488 -8.354 5.944 1.00 0.00 O ATOM 361 CB GLN A 29 -8.369 -5.329 4.827 1.00 0.00 C ATOM 362 CG GLN A 29 -9.533 -4.823 5.706 1.00 0.00 C ATOM 363 CD GLN A 29 -10.020 -3.419 5.362 1.00 0.00 C ATOM 364 OE1 GLN A 29 -9.278 -2.524 4.969 1.00 0.00 O ATOM 365 NE2 GLN A 29 -11.289 -3.145 5.549 1.00 0.00 N ATOM 0 H GLN A 29 -6.350 -6.162 3.855 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.700 -6.783 6.327 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.553 -4.608 4.869 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.701 -5.374 3.790 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.369 -5.517 5.615 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -9.218 -4.839 6.749 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.925 -3.873 5.875 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.640 -2.204 5.368 1.00 0.00 H new ATOM 374 N GLY A 30 -8.912 -8.387 3.759 1.00 0.00 N ATOM 375 CA GLY A 30 -9.378 -9.769 3.487 1.00 0.00 C ATOM 376 C GLY A 30 -8.746 -10.339 2.208 1.00 0.00 C ATOM 377 O GLY A 30 -9.456 -10.568 1.231 1.00 0.00 O ATOM 0 H GLY A 30 -8.654 -7.860 2.924 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.130 -10.410 4.333 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.464 -9.775 3.391 1.00 0.00 H new ATOM 381 N ASP A 31 -7.401 -10.488 2.197 1.00 0.00 N ATOM 382 CA ASP A 31 -6.593 -10.594 0.940 1.00 0.00 C ATOM 383 C ASP A 31 -6.885 -9.424 -0.064 1.00 0.00 C ATOM 384 O ASP A 31 -7.585 -9.597 -1.064 1.00 0.00 O ATOM 385 CB ASP A 31 -6.694 -11.989 0.283 1.00 0.00 C ATOM 386 CG ASP A 31 -6.063 -13.115 1.084 1.00 0.00 C ATOM 387 OD1 ASP A 31 -6.699 -13.922 1.752 1.00 0.00 O ATOM 388 OD2 ASP A 31 -4.706 -13.130 0.974 1.00 0.00 O ATOM 0 H ASP A 31 -6.840 -10.539 3.048 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.551 -10.480 1.238 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.746 -12.223 0.119 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.220 -11.949 -0.698 1.00 0.00 H new ATOM 394 N THR A 32 -6.469 -8.201 0.290 1.00 0.00 N ATOM 395 CA THR A 32 -6.961 -6.949 -0.361 1.00 0.00 C ATOM 396 C THR A 32 -6.048 -5.779 0.116 1.00 0.00 C ATOM 397 O THR A 32 -5.865 -5.586 1.323 1.00 0.00 O ATOM 398 CB THR A 32 -8.458 -6.672 -0.007 1.00 0.00 C ATOM 399 OG1 THR A 32 -9.297 -7.714 -0.498 1.00 0.00 O ATOM 400 CG2 THR A 32 -9.031 -5.398 -0.615 1.00 0.00 C ATOM 0 H THR A 32 -5.786 -8.037 1.030 1.00 0.00 H new ATOM 0 HA THR A 32 -6.913 -7.050 -1.445 1.00 0.00 H new ATOM 0 HB THR A 32 -8.450 -6.591 1.080 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.778 -8.304 -1.084 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.073 -5.289 -0.315 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.460 -4.538 -0.263 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.970 -5.454 -1.702 1.00 0.00 H new ATOM 408 N CYS A 33 -5.542 -4.981 -0.835 1.00 0.00 N ATOM 409 CA CYS A 33 -4.927 -3.672 -0.523 1.00 0.00 C ATOM 410 C CYS A 33 -5.907 -2.531 -0.873 1.00 0.00 C ATOM 411 O CYS A 33 -6.071 -2.164 -2.039 1.00 0.00 O ATOM 412 CB CYS A 33 -3.572 -3.549 -1.229 1.00 0.00 C ATOM 413 SG CYS A 33 -2.784 -2.005 -0.725 1.00 0.00 S ATOM 0 H CYS A 33 -5.544 -5.214 -1.828 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.729 -3.594 0.546 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.936 -4.397 -0.974 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.708 -3.567 -2.310 1.00 0.00 H new ATOM 418 N LYS A 34 -6.546 -1.979 0.163 1.00 0.00 N ATOM 419 CA LYS A 34 -7.321 -0.723 0.056 1.00 0.00 C ATOM 420 C LYS A 34 -6.370 0.503 0.197 1.00 0.00 C ATOM 421 O LYS A 34 -5.994 0.914 1.300 1.00 0.00 O ATOM 422 CB LYS A 34 -8.442 -0.724 1.130 1.00 0.00 C ATOM 423 CG LYS A 34 -9.721 -1.445 0.664 1.00 0.00 C ATOM 424 CD LYS A 34 -10.788 -1.489 1.769 1.00 0.00 C ATOM 425 CE LYS A 34 -12.048 -2.224 1.300 1.00 0.00 C ATOM 426 NZ LYS A 34 -13.030 -2.298 2.397 1.00 0.00 N ATOM 0 H LYS A 34 -6.545 -2.383 1.100 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.793 -0.651 -0.924 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -8.070 -1.204 2.035 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.687 0.305 1.393 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -10.126 -0.937 -0.212 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.474 -2.461 0.357 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -10.382 -1.986 2.650 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -11.047 -0.473 2.067 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -12.484 -1.706 0.446 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -11.789 -3.228 0.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -13.881 -2.798 2.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -12.615 -2.812 3.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -13.288 -1.336 2.697 1.00 0.00 H new ATOM 439 N CYS A 35 -5.987 1.078 -0.949 1.00 0.00 N ATOM 440 CA CYS A 35 -5.250 2.358 -0.987 1.00 0.00 C ATOM 441 C CYS A 35 -6.236 3.546 -1.119 1.00 0.00 C ATOM 442 O CYS A 35 -6.940 3.674 -2.127 1.00 0.00 O ATOM 443 CB CYS A 35 -4.256 2.302 -2.163 1.00 0.00 C ATOM 444 SG CYS A 35 -3.504 3.920 -2.433 1.00 0.00 S ATOM 0 H CYS A 35 -6.174 0.679 -1.869 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.698 2.511 -0.060 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.481 1.564 -1.957 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.771 1.979 -3.067 1.00 0.00 H new ATOM 449 N LYS A 36 -6.247 4.438 -0.119 1.00 0.00 N ATOM 450 CA LYS A 36 -6.989 5.722 -0.204 1.00 0.00 C ATOM 451 C LYS A 36 -6.238 6.748 -1.096 1.00 0.00 C ATOM 452 O LYS A 36 -5.200 7.290 -0.709 1.00 0.00 O ATOM 453 CB LYS A 36 -7.226 6.164 1.253 1.00 0.00 C ATOM 454 CG LYS A 36 -8.116 7.404 1.394 1.00 0.00 C ATOM 455 CD LYS A 36 -8.360 7.785 2.863 1.00 0.00 C ATOM 456 CE LYS A 36 -9.217 9.053 3.026 1.00 0.00 C ATOM 457 NZ LYS A 36 -8.465 10.284 2.697 1.00 0.00 N ATOM 0 H LYS A 36 -5.753 4.302 0.763 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.954 5.625 -0.702 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.681 5.339 1.802 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.263 6.366 1.721 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.651 8.243 0.876 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -9.073 7.219 0.906 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.851 6.955 3.370 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.400 7.937 3.356 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.093 8.982 2.382 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.580 9.115 4.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.082 11.112 2.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.643 10.368 3.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.141 10.239 1.710 1.00 0.00 H new ATOM 470 N ALA A 37 -6.763 6.955 -2.311 1.00 0.00 N ATOM 471 CA ALA A 37 -6.113 7.781 -3.342 1.00 0.00 C ATOM 472 C ALA A 37 -7.213 8.490 -4.135 1.00 0.00 C ATOM 473 O ALA A 37 -7.468 9.689 -4.018 1.00 0.00 O ATOM 474 CB ALA A 37 -5.277 6.864 -4.240 1.00 0.00 C ATOM 0 H ALA A 37 -7.652 6.554 -2.609 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.452 8.530 -2.907 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.787 7.458 -5.011 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -4.523 6.356 -3.639 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -5.926 6.124 -4.709 1.00 0.00 H new