USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=6 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 29:sc= 0.141 USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 7 THR OG1 : rot -7:sc= 0.489 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 -1:sc= 1.18 USER MOD Single : A 25 MET CE :methyl 180:sc= -0.0103 (180deg=-0.0103) USER MOD Single : A 27 SER OG : rot -50:sc= 1.23 USER MOD Single : A 29 GLN : amide:sc= 0.182 X(o=0.18,f=0) USER MOD Single : A 32 THR OG1 : rot -8:sc= 1.04 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 -11.067 5.193 -1.974 1.00 0.00 N ATOM 21 CA THR A 3 -10.405 3.936 -1.531 1.00 0.00 C ATOM 22 C THR A 3 -10.516 2.833 -2.622 1.00 0.00 C ATOM 23 O THR A 3 -11.617 2.416 -2.993 1.00 0.00 O ATOM 24 CB THR A 3 -11.000 3.486 -0.165 1.00 0.00 C ATOM 25 OG1 THR A 3 -10.953 4.544 0.789 1.00 0.00 O ATOM 26 CG2 THR A 3 -10.223 2.345 0.481 1.00 0.00 C ATOM 0 HA THR A 3 -9.340 4.118 -1.387 1.00 0.00 H new ATOM 0 HB THR A 3 -12.017 3.175 -0.402 1.00 0.00 H new ATOM 0 HG1 THR A 3 -10.998 5.406 0.324 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.689 2.079 1.430 1.00 0.00 H new ATOM 0 HG22 THR A 3 -10.229 1.480 -0.182 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.194 2.659 0.658 1.00 0.00 H new ATOM 34 N GLY A 4 -9.358 2.367 -3.105 1.00 0.00 N ATOM 35 CA GLY A 4 -9.283 1.331 -4.155 1.00 0.00 C ATOM 36 C GLY A 4 -8.954 -0.075 -3.617 1.00 0.00 C ATOM 37 O GLY A 4 -7.765 -0.307 -3.384 1.00 0.00 O ATOM 0 H GLY A 4 -8.447 2.693 -2.784 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.235 1.294 -4.685 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.524 1.618 -4.883 1.00 0.00 H new ATOM 41 N PRO A 5 -9.905 -1.032 -3.432 1.00 0.00 N ATOM 42 CA PRO A 5 -9.581 -2.405 -2.927 1.00 0.00 C ATOM 43 C PRO A 5 -8.983 -3.352 -4.000 1.00 0.00 C ATOM 44 O PRO A 5 -9.641 -3.702 -4.984 1.00 0.00 O ATOM 45 CB PRO A 5 -10.964 -2.893 -2.405 1.00 0.00 C ATOM 46 CG PRO A 5 -11.994 -2.170 -3.301 1.00 0.00 C ATOM 47 CD PRO A 5 -11.363 -0.786 -3.530 1.00 0.00 C ATOM 0 HA PRO A 5 -8.796 -2.397 -2.170 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.059 -3.976 -2.486 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.104 -2.638 -1.354 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.151 -2.700 -4.241 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.966 -2.092 -2.813 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.634 -0.381 -4.505 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.697 -0.067 -2.782 1.00 0.00 H new ATOM 55 N GLN A 6 -7.735 -3.788 -3.778 1.00 0.00 N ATOM 56 CA GLN A 6 -7.032 -4.719 -4.712 1.00 0.00 C ATOM 57 C GLN A 6 -7.304 -6.223 -4.326 1.00 0.00 C ATOM 58 O GLN A 6 -8.401 -6.566 -3.875 1.00 0.00 O ATOM 59 CB GLN A 6 -5.534 -4.315 -4.755 1.00 0.00 C ATOM 60 CG GLN A 6 -5.242 -2.884 -5.260 1.00 0.00 C ATOM 61 CD GLN A 6 -3.759 -2.522 -5.300 1.00 0.00 C ATOM 62 OE1 GLN A 6 -2.862 -3.253 -4.890 1.00 0.00 O ATOM 63 NE2 GLN A 6 -3.446 -1.351 -5.796 1.00 0.00 N ATOM 0 H GLN A 6 -7.181 -3.519 -2.965 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.420 -4.634 -5.727 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.119 -4.419 -3.752 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.004 -5.022 -5.394 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.658 -2.773 -6.261 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.761 -2.172 -4.618 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.179 -0.731 -6.141 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.470 -1.059 -5.837 1.00 0.00 H new ATOM 72 N THR A 7 -6.367 -7.160 -4.542 1.00 0.00 N ATOM 73 CA THR A 7 -6.507 -8.573 -4.059 1.00 0.00 C ATOM 74 C THR A 7 -5.100 -9.134 -3.683 1.00 0.00 C ATOM 75 O THR A 7 -4.550 -10.008 -4.358 1.00 0.00 O ATOM 76 CB THR A 7 -7.282 -9.419 -5.105 1.00 0.00 C ATOM 77 OG1 THR A 7 -8.537 -8.808 -5.405 1.00 0.00 O ATOM 78 CG2 THR A 7 -7.628 -10.824 -4.626 1.00 0.00 C ATOM 0 H THR A 7 -5.499 -6.980 -5.046 1.00 0.00 H new ATOM 0 HA THR A 7 -7.105 -8.619 -3.149 1.00 0.00 H new ATOM 0 HB THR A 7 -6.612 -9.475 -5.963 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.684 -8.049 -4.802 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.168 -11.353 -5.411 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.711 -11.364 -4.389 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.252 -10.761 -3.735 1.00 0.00 H new ATOM 86 N THR A 8 -4.505 -8.584 -2.609 1.00 0.00 N ATOM 87 CA THR A 8 -3.077 -8.836 -2.267 1.00 0.00 C ATOM 88 C THR A 8 -2.776 -8.492 -0.775 1.00 0.00 C ATOM 89 O THR A 8 -3.011 -7.368 -0.320 1.00 0.00 O ATOM 90 CB THR A 8 -2.113 -8.132 -3.272 1.00 0.00 C ATOM 91 OG1 THR A 8 -0.755 -8.365 -2.907 1.00 0.00 O ATOM 92 CG2 THR A 8 -2.286 -6.632 -3.472 1.00 0.00 C ATOM 0 H THR A 8 -4.983 -7.961 -1.958 1.00 0.00 H new ATOM 0 HA THR A 8 -2.889 -9.905 -2.372 1.00 0.00 H new ATOM 0 HB THR A 8 -2.387 -8.590 -4.223 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.163 -7.919 -3.548 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.553 -6.274 -4.195 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.290 -6.428 -3.843 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.139 -6.119 -2.522 1.00 0.00 H new ATOM 100 N CYS A 9 -2.206 -9.456 -0.031 1.00 0.00 N ATOM 101 CA CYS A 9 -1.698 -9.236 1.342 1.00 0.00 C ATOM 102 C CYS A 9 -0.377 -8.426 1.438 1.00 0.00 C ATOM 103 O CYS A 9 -0.403 -7.310 1.961 1.00 0.00 O ATOM 104 CB CYS A 9 -1.644 -10.599 2.067 1.00 0.00 C ATOM 105 SG CYS A 9 -3.250 -10.898 2.833 1.00 0.00 S ATOM 0 H CYS A 9 -2.083 -10.413 -0.362 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.400 -8.578 1.854 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.406 -11.395 1.362 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.858 -10.596 2.822 1.00 0.00 H new ATOM 110 N GLN A 10 0.759 -8.956 0.952 1.00 0.00 N ATOM 111 CA GLN A 10 2.076 -8.261 1.048 1.00 0.00 C ATOM 112 C GLN A 10 2.288 -7.156 -0.034 1.00 0.00 C ATOM 113 O GLN A 10 3.085 -7.292 -0.965 1.00 0.00 O ATOM 114 CB GLN A 10 3.213 -9.310 1.146 1.00 0.00 C ATOM 115 CG GLN A 10 3.389 -10.292 -0.028 1.00 0.00 C ATOM 116 CD GLN A 10 4.603 -11.200 0.131 1.00 0.00 C ATOM 117 OE1 GLN A 10 5.719 -10.862 -0.245 1.00 0.00 O ATOM 118 NE2 GLN A 10 4.441 -12.378 0.683 1.00 0.00 N ATOM 0 H GLN A 10 0.802 -9.863 0.487 1.00 0.00 H new ATOM 0 HA GLN A 10 2.094 -7.683 1.972 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.153 -8.774 1.277 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.051 -9.896 2.051 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.493 -10.906 -0.118 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.484 -9.727 -0.956 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.516 -12.670 1.000 1.00 0.00 H new ATOM 0 HE22 GLN A 10 5.240 -13.003 0.796 1.00 0.00 H new ATOM 127 N ALA A 11 1.556 -6.040 0.106 1.00 0.00 N ATOM 128 CA ALA A 11 1.442 -5.027 -0.968 1.00 0.00 C ATOM 129 C ALA A 11 2.285 -3.754 -0.699 1.00 0.00 C ATOM 130 O ALA A 11 1.767 -2.681 -0.366 1.00 0.00 O ATOM 131 CB ALA A 11 -0.060 -4.756 -1.108 1.00 0.00 C ATOM 0 H ALA A 11 1.032 -5.811 0.951 1.00 0.00 H new ATOM 0 HA ALA A 11 1.860 -5.392 -1.906 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.224 -4.013 -1.888 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.573 -5.680 -1.374 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.452 -4.382 -0.162 1.00 0.00 H new ATOM 137 N ALA A 12 3.604 -3.877 -0.911 1.00 0.00 N ATOM 138 CA ALA A 12 4.557 -2.756 -0.719 1.00 0.00 C ATOM 139 C ALA A 12 4.402 -1.557 -1.700 1.00 0.00 C ATOM 140 O ALA A 12 4.417 -0.413 -1.249 1.00 0.00 O ATOM 141 CB ALA A 12 5.969 -3.358 -0.754 1.00 0.00 C ATOM 0 H ALA A 12 4.044 -4.745 -1.218 1.00 0.00 H new ATOM 0 HA ALA A 12 4.338 -2.292 0.243 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.706 -2.566 -0.616 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.071 -4.092 0.045 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.134 -3.843 -1.716 1.00 0.00 H new ATOM 147 N MET A 13 4.202 -1.812 -3.002 1.00 0.00 N ATOM 148 CA MET A 13 3.922 -0.754 -4.009 1.00 0.00 C ATOM 149 C MET A 13 2.552 -0.004 -3.823 1.00 0.00 C ATOM 150 O MET A 13 2.510 1.221 -3.950 1.00 0.00 O ATOM 151 CB MET A 13 4.000 -1.347 -5.441 1.00 0.00 C ATOM 152 CG MET A 13 5.351 -1.953 -5.846 1.00 0.00 C ATOM 153 SD MET A 13 5.547 -3.609 -5.167 1.00 0.00 S ATOM 154 CE MET A 13 7.221 -3.969 -5.721 1.00 0.00 C ATOM 0 H MET A 13 4.228 -2.753 -3.395 1.00 0.00 H new ATOM 0 HA MET A 13 4.694 -0.001 -3.853 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.235 -2.118 -5.536 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.749 -0.560 -6.153 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.425 -1.991 -6.933 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.160 -1.314 -5.493 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.509 -4.965 -5.386 1.00 0.00 H new ATOM 0 HE2 MET A 13 7.261 -3.927 -6.809 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.908 -3.233 -5.304 1.00 0.00 H new ATOM 164 N CYS A 14 1.477 -0.739 -3.485 1.00 0.00 N ATOM 165 CA CYS A 14 0.179 -0.155 -3.063 1.00 0.00 C ATOM 166 C CYS A 14 0.252 0.782 -1.822 1.00 0.00 C ATOM 167 O CYS A 14 -0.178 1.933 -1.908 1.00 0.00 O ATOM 168 CB CYS A 14 -0.726 -1.374 -2.808 1.00 0.00 C ATOM 169 SG CYS A 14 -2.385 -0.904 -2.319 1.00 0.00 S ATOM 0 H CYS A 14 1.478 -1.759 -3.495 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.202 0.511 -3.838 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.775 -1.982 -3.711 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.283 -1.995 -2.030 1.00 0.00 H new ATOM 174 N GLU A 15 0.833 0.304 -0.709 1.00 0.00 N ATOM 175 CA GLU A 15 1.078 1.133 0.494 1.00 0.00 C ATOM 176 C GLU A 15 2.121 2.290 0.333 1.00 0.00 C ATOM 177 O GLU A 15 1.876 3.374 0.863 1.00 0.00 O ATOM 178 CB GLU A 15 1.464 0.208 1.671 1.00 0.00 C ATOM 179 CG GLU A 15 0.282 -0.607 2.243 1.00 0.00 C ATOM 180 CD GLU A 15 0.608 -1.301 3.564 1.00 0.00 C ATOM 181 OE1 GLU A 15 1.737 -1.451 4.021 1.00 0.00 O ATOM 182 OE2 GLU A 15 -0.514 -1.720 4.216 1.00 0.00 O ATOM 0 H GLU A 15 1.146 -0.662 -0.613 1.00 0.00 H new ATOM 0 HA GLU A 15 0.141 1.656 0.686 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.240 -0.481 1.339 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.895 0.813 2.469 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.570 0.057 2.390 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.020 -1.357 1.512 1.00 0.00 H new ATOM 190 N ALA A 16 3.235 2.093 -0.390 1.00 0.00 N ATOM 191 CA ALA A 16 4.191 3.186 -0.711 1.00 0.00 C ATOM 192 C ALA A 16 3.641 4.340 -1.602 1.00 0.00 C ATOM 193 O ALA A 16 3.910 5.501 -1.291 1.00 0.00 O ATOM 194 CB ALA A 16 5.441 2.549 -1.333 1.00 0.00 C ATOM 0 H ALA A 16 3.504 1.185 -0.769 1.00 0.00 H new ATOM 0 HA ALA A 16 4.415 3.691 0.229 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.162 3.328 -1.580 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.887 1.854 -0.622 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.163 2.012 -2.240 1.00 0.00 H new ATOM 200 N GLY A 17 2.838 4.044 -2.641 1.00 0.00 N ATOM 201 CA GLY A 17 2.002 5.073 -3.311 1.00 0.00 C ATOM 202 C GLY A 17 0.949 5.795 -2.444 1.00 0.00 C ATOM 203 O GLY A 17 0.850 7.023 -2.509 1.00 0.00 O ATOM 0 H GLY A 17 2.746 3.108 -3.037 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.667 5.826 -3.734 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.486 4.599 -4.146 1.00 0.00 H new ATOM 207 N CYS A 18 0.200 5.055 -1.612 1.00 0.00 N ATOM 208 CA CYS A 18 -0.680 5.645 -0.582 1.00 0.00 C ATOM 209 C CYS A 18 -0.005 6.536 0.504 1.00 0.00 C ATOM 210 O CYS A 18 -0.556 7.589 0.826 1.00 0.00 O ATOM 211 CB CYS A 18 -1.496 4.491 0.030 1.00 0.00 C ATOM 212 SG CYS A 18 -3.215 4.750 -0.407 1.00 0.00 S ATOM 0 H CYS A 18 0.184 4.035 -1.631 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.312 6.376 -1.085 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.145 3.531 -0.349 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.375 4.469 1.113 1.00 0.00 H new ATOM 217 N LYS A 19 1.164 6.148 1.034 1.00 0.00 N ATOM 218 CA LYS A 19 1.993 7.012 1.911 1.00 0.00 C ATOM 219 C LYS A 19 2.774 8.163 1.205 1.00 0.00 C ATOM 220 O LYS A 19 2.931 9.220 1.818 1.00 0.00 O ATOM 221 CB LYS A 19 2.920 6.047 2.686 1.00 0.00 C ATOM 222 CG LYS A 19 3.713 6.642 3.862 1.00 0.00 C ATOM 223 CD LYS A 19 2.805 7.121 5.006 1.00 0.00 C ATOM 224 CE LYS A 19 3.607 7.637 6.203 1.00 0.00 C ATOM 225 NZ LYS A 19 2.683 8.098 7.258 1.00 0.00 N ATOM 0 H LYS A 19 1.569 5.226 0.871 1.00 0.00 H new ATOM 0 HA LYS A 19 1.336 7.580 2.569 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.313 5.225 3.067 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.631 5.618 1.980 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.407 5.893 4.243 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.313 7.479 3.504 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.150 7.912 4.641 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.164 6.300 5.327 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.251 6.847 6.590 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.257 8.455 5.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.230 8.448 8.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.086 8.864 6.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.080 7.307 7.562 1.00 0.00 H new ATOM 238 N GLY A 20 3.211 8.000 -0.059 1.00 0.00 N ATOM 239 CA GLY A 20 3.656 9.137 -0.910 1.00 0.00 C ATOM 240 C GLY A 20 2.645 10.282 -1.145 1.00 0.00 C ATOM 241 O GLY A 20 3.013 11.450 -1.024 1.00 0.00 O ATOM 0 H GLY A 20 3.268 7.092 -0.520 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.552 9.565 -0.460 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.946 8.738 -1.882 1.00 0.00 H new ATOM 245 N LEU A 21 1.377 9.950 -1.421 1.00 0.00 N ATOM 246 CA LEU A 21 0.240 10.888 -1.225 1.00 0.00 C ATOM 247 C LEU A 21 -0.026 11.303 0.278 1.00 0.00 C ATOM 248 O LEU A 21 -0.246 12.485 0.543 1.00 0.00 O ATOM 249 CB LEU A 21 -1.032 10.222 -1.816 1.00 0.00 C ATOM 250 CG LEU A 21 -1.060 10.021 -3.349 1.00 0.00 C ATOM 251 CD1 LEU A 21 -2.249 9.115 -3.715 1.00 0.00 C ATOM 252 CD2 LEU A 21 -1.175 11.344 -4.112 1.00 0.00 C ATOM 0 H LEU A 21 1.102 9.037 -1.783 1.00 0.00 H new ATOM 0 HA LEU A 21 0.499 11.816 -1.734 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.158 9.248 -1.342 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.895 10.827 -1.536 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.116 9.560 -3.640 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.276 8.968 -4.795 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.137 8.150 -3.220 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.178 9.584 -3.389 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.190 11.146 -5.184 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.095 11.852 -3.824 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.321 11.978 -3.873 1.00 0.00 H new ATOM 264 N GLY A 22 -0.006 10.342 1.212 1.00 0.00 N ATOM 265 CA GLY A 22 -0.125 10.593 2.665 1.00 0.00 C ATOM 266 C GLY A 22 -1.498 10.330 3.308 1.00 0.00 C ATOM 267 O GLY A 22 -1.908 11.120 4.159 1.00 0.00 O ATOM 0 H GLY A 22 0.094 9.353 0.982 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.613 9.976 3.177 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.144 11.633 2.853 1.00 0.00 H new ATOM 271 N LYS A 23 -2.204 9.253 2.907 1.00 0.00 N ATOM 272 CA LYS A 23 -3.661 9.134 3.166 1.00 0.00 C ATOM 273 C LYS A 23 -4.015 7.942 4.116 1.00 0.00 C ATOM 274 O LYS A 23 -4.355 8.189 5.276 1.00 0.00 O ATOM 275 CB LYS A 23 -4.472 9.082 1.848 1.00 0.00 C ATOM 276 CG LYS A 23 -4.197 10.098 0.727 1.00 0.00 C ATOM 277 CD LYS A 23 -4.161 11.562 1.166 1.00 0.00 C ATOM 278 CE LYS A 23 -4.332 12.531 -0.008 1.00 0.00 C ATOM 279 NZ LYS A 23 -4.264 13.920 0.484 1.00 0.00 N ATOM 0 H LYS A 23 -1.799 8.461 2.409 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.954 10.040 3.696 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.334 8.088 1.423 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.525 9.172 2.114 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.242 9.852 0.262 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.963 9.985 -0.040 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.951 11.738 1.896 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.214 11.765 1.665 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.553 12.359 -0.751 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.288 12.356 -0.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.380 14.577 -0.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.022 14.080 1.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.342 14.084 0.936 1.00 0.00 H new ATOM 292 N SER A 24 -4.003 6.675 3.651 1.00 0.00 N ATOM 293 CA SER A 24 -4.318 5.495 4.503 1.00 0.00 C ATOM 294 C SER A 24 -3.891 4.174 3.783 1.00 0.00 C ATOM 295 O SER A 24 -4.180 3.955 2.600 1.00 0.00 O ATOM 296 CB SER A 24 -5.814 5.404 4.897 1.00 0.00 C ATOM 297 OG SER A 24 -6.191 6.480 5.755 1.00 0.00 O ATOM 0 H SER A 24 -3.778 6.436 2.685 1.00 0.00 H new ATOM 0 HA SER A 24 -3.749 5.626 5.424 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.430 5.420 3.998 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.003 4.454 5.397 1.00 0.00 H new ATOM 0 HG SER A 24 -5.409 7.043 5.937 1.00 0.00 H new ATOM 303 N MET A 25 -3.206 3.312 4.541 1.00 0.00 N ATOM 304 CA MET A 25 -2.494 2.130 4.001 1.00 0.00 C ATOM 305 C MET A 25 -3.082 0.825 4.638 1.00 0.00 C ATOM 306 O MET A 25 -2.727 0.445 5.759 1.00 0.00 O ATOM 307 CB MET A 25 -1.006 2.263 4.420 1.00 0.00 C ATOM 308 CG MET A 25 -0.188 3.403 3.811 1.00 0.00 C ATOM 309 SD MET A 25 1.130 3.837 4.971 1.00 0.00 S ATOM 310 CE MET A 25 2.410 2.633 4.581 1.00 0.00 C ATOM 0 H MET A 25 -3.124 3.408 5.553 1.00 0.00 H new ATOM 0 HA MET A 25 -2.601 2.078 2.918 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.973 2.370 5.504 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.505 1.326 4.177 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.234 3.098 2.853 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.824 4.267 3.619 1.00 0.00 H new ATOM 0 HE1 MET A 25 3.272 2.796 5.227 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.023 1.626 4.740 1.00 0.00 H new ATOM 0 HE3 MET A 25 2.711 2.746 3.539 1.00 0.00 H new ATOM 320 N GLU A 26 -3.983 0.154 3.915 1.00 0.00 N ATOM 321 CA GLU A 26 -4.748 -0.998 4.472 1.00 0.00 C ATOM 322 C GLU A 26 -4.593 -2.278 3.589 1.00 0.00 C ATOM 323 O GLU A 26 -5.532 -2.720 2.917 1.00 0.00 O ATOM 324 CB GLU A 26 -6.225 -0.565 4.660 1.00 0.00 C ATOM 325 CG GLU A 26 -6.513 0.383 5.840 1.00 0.00 C ATOM 326 CD GLU A 26 -6.435 -0.263 7.213 1.00 0.00 C ATOM 327 OE1 GLU A 26 -7.358 -0.887 7.726 1.00 0.00 O ATOM 328 OE2 GLU A 26 -5.227 -0.071 7.811 1.00 0.00 O ATOM 0 H GLU A 26 -4.210 0.377 2.946 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.343 -1.275 5.445 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.559 -0.081 3.742 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.831 -1.462 4.786 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.805 1.211 5.803 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -7.508 0.809 5.711 1.00 0.00 H new ATOM 336 N SER A 27 -3.398 -2.893 3.644 1.00 0.00 N ATOM 337 CA SER A 27 -3.130 -4.203 3.002 1.00 0.00 C ATOM 338 C SER A 27 -3.293 -5.433 3.932 1.00 0.00 C ATOM 339 O SER A 27 -3.091 -5.368 5.146 1.00 0.00 O ATOM 340 CB SER A 27 -1.778 -4.184 2.256 1.00 0.00 C ATOM 341 OG SER A 27 -0.649 -4.147 3.120 1.00 0.00 O ATOM 0 H SER A 27 -2.591 -2.503 4.131 1.00 0.00 H new ATOM 0 HA SER A 27 -3.921 -4.340 2.265 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.710 -5.068 1.622 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.749 -3.316 1.597 1.00 0.00 H new ATOM 0 HG SER A 27 -0.765 -3.432 3.780 1.00 0.00 H new ATOM 347 N CYS A 28 -3.715 -6.552 3.313 1.00 0.00 N ATOM 348 CA CYS A 28 -4.165 -7.785 4.015 1.00 0.00 C ATOM 349 C CYS A 28 -5.449 -7.676 4.899 1.00 0.00 C ATOM 350 O CYS A 28 -5.618 -8.407 5.876 1.00 0.00 O ATOM 351 CB CYS A 28 -2.967 -8.456 4.691 1.00 0.00 C ATOM 352 SG CYS A 28 -3.151 -10.245 4.728 1.00 0.00 S ATOM 0 H CYS A 28 -3.756 -6.633 2.297 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.546 -8.450 3.240 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.053 -8.194 4.158 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.863 -8.078 5.708 1.00 0.00 H new ATOM 357 N GLN A 29 -6.392 -6.830 4.463 1.00 0.00 N ATOM 358 CA GLN A 29 -7.740 -6.690 5.080 1.00 0.00 C ATOM 359 C GLN A 29 -8.625 -7.981 4.976 1.00 0.00 C ATOM 360 O GLN A 29 -9.180 -8.436 5.976 1.00 0.00 O ATOM 361 CB GLN A 29 -8.388 -5.446 4.418 1.00 0.00 C ATOM 362 CG GLN A 29 -9.637 -4.889 5.132 1.00 0.00 C ATOM 363 CD GLN A 29 -9.333 -4.022 6.346 1.00 0.00 C ATOM 364 OE1 GLN A 29 -9.216 -4.496 7.470 1.00 0.00 O ATOM 365 NE2 GLN A 29 -9.178 -2.732 6.163 1.00 0.00 N ATOM 0 H GLN A 29 -6.250 -6.212 3.664 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.649 -6.553 6.158 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.640 -4.655 4.362 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.660 -5.701 3.394 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.217 -4.304 4.419 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.264 -5.724 5.445 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -9.275 -2.334 5.229 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.961 -2.127 6.955 1.00 0.00 H new ATOM 374 N GLY A 30 -8.683 -8.570 3.775 1.00 0.00 N ATOM 375 CA GLY A 30 -9.060 -9.993 3.603 1.00 0.00 C ATOM 376 C GLY A 30 -8.498 -10.559 2.289 1.00 0.00 C ATOM 377 O GLY A 30 -9.264 -10.835 1.366 1.00 0.00 O ATOM 0 H GLY A 30 -8.474 -8.088 2.901 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.685 -10.576 4.444 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.146 -10.088 3.609 1.00 0.00 H new ATOM 381 N ASP A 31 -7.152 -10.636 2.184 1.00 0.00 N ATOM 382 CA ASP A 31 -6.429 -10.667 0.872 1.00 0.00 C ATOM 383 C ASP A 31 -6.839 -9.479 -0.067 1.00 0.00 C ATOM 384 O ASP A 31 -7.596 -9.649 -1.025 1.00 0.00 O ATOM 385 CB ASP A 31 -6.507 -12.044 0.177 1.00 0.00 C ATOM 386 CG ASP A 31 -5.751 -13.153 0.887 1.00 0.00 C ATOM 387 OD1 ASP A 31 -6.286 -14.027 1.560 1.00 0.00 O ATOM 388 OD2 ASP A 31 -4.406 -13.070 0.691 1.00 0.00 O ATOM 0 H ASP A 31 -6.532 -10.679 2.993 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.374 -10.516 1.102 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.554 -12.334 0.090 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.118 -11.948 -0.837 1.00 0.00 H new ATOM 394 N THR A 32 -6.438 -8.254 0.296 1.00 0.00 N ATOM 395 CA THR A 32 -6.973 -7.000 -0.312 1.00 0.00 C ATOM 396 C THR A 32 -6.060 -5.823 0.148 1.00 0.00 C ATOM 397 O THR A 32 -5.830 -5.647 1.350 1.00 0.00 O ATOM 398 CB THR A 32 -8.459 -6.754 0.101 1.00 0.00 C ATOM 399 OG1 THR A 32 -9.299 -7.802 -0.376 1.00 0.00 O ATOM 400 CG2 THR A 32 -9.075 -5.479 -0.462 1.00 0.00 C ATOM 0 H THR A 32 -5.735 -8.090 1.017 1.00 0.00 H new ATOM 0 HA THR A 32 -6.965 -7.081 -1.399 1.00 0.00 H new ATOM 0 HB THR A 32 -8.412 -6.691 1.188 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.787 -8.385 -0.974 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.107 -5.393 -0.122 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.506 -4.616 -0.116 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.053 -5.515 -1.551 1.00 0.00 H new ATOM 408 N CYS A 33 -5.606 -5.001 -0.811 1.00 0.00 N ATOM 409 CA CYS A 33 -4.993 -3.691 -0.502 1.00 0.00 C ATOM 410 C CYS A 33 -5.992 -2.548 -0.778 1.00 0.00 C ATOM 411 O CYS A 33 -6.199 -2.145 -1.923 1.00 0.00 O ATOM 412 CB CYS A 33 -3.662 -3.533 -1.247 1.00 0.00 C ATOM 413 SG CYS A 33 -2.884 -1.993 -0.717 1.00 0.00 S ATOM 0 H CYS A 33 -5.650 -5.216 -1.807 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.757 -3.640 0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.008 -4.379 -1.036 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.830 -3.521 -2.324 1.00 0.00 H new ATOM 418 N LYS A 34 -6.588 -2.029 0.300 1.00 0.00 N ATOM 419 CA LYS A 34 -7.356 -0.765 0.267 1.00 0.00 C ATOM 420 C LYS A 34 -6.389 0.449 0.396 1.00 0.00 C ATOM 421 O LYS A 34 -5.998 0.856 1.496 1.00 0.00 O ATOM 422 CB LYS A 34 -8.402 -0.777 1.413 1.00 0.00 C ATOM 423 CG LYS A 34 -9.679 -1.550 1.046 1.00 0.00 C ATOM 424 CD LYS A 34 -10.583 -1.870 2.240 1.00 0.00 C ATOM 425 CE LYS A 34 -11.276 -0.661 2.870 1.00 0.00 C ATOM 426 NZ LYS A 34 -12.161 -1.113 3.962 1.00 0.00 N ATOM 0 H LYS A 34 -6.556 -2.466 1.221 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.881 -0.672 -0.684 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.955 -1.223 2.302 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.665 0.249 1.669 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -10.247 -0.968 0.320 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.398 -2.483 0.557 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -11.345 -2.580 1.919 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -9.986 -2.367 3.005 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -10.533 0.037 3.255 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -11.855 -0.127 2.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -12.632 -0.291 4.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -12.878 -1.763 3.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -11.597 -1.604 4.685 1.00 0.00 H new ATOM 439 N CYS A 35 -6.020 1.023 -0.752 1.00 0.00 N ATOM 440 CA CYS A 35 -5.302 2.311 -0.794 1.00 0.00 C ATOM 441 C CYS A 35 -6.305 3.482 -0.943 1.00 0.00 C ATOM 442 O CYS A 35 -7.007 3.588 -1.954 1.00 0.00 O ATOM 443 CB CYS A 35 -4.292 2.271 -1.957 1.00 0.00 C ATOM 444 SG CYS A 35 -3.565 3.908 -2.190 1.00 0.00 S ATOM 0 H CYS A 35 -6.205 0.619 -1.670 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.760 2.473 0.138 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.510 1.542 -1.747 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.789 1.950 -2.872 1.00 0.00 H new ATOM 449 N LYS A 36 -6.322 4.395 0.038 1.00 0.00 N ATOM 450 CA LYS A 36 -6.998 5.712 -0.118 1.00 0.00 C ATOM 451 C LYS A 36 -6.166 6.649 -1.038 1.00 0.00 C ATOM 452 O LYS A 36 -5.091 7.121 -0.664 1.00 0.00 O ATOM 453 CB LYS A 36 -7.242 6.224 1.310 1.00 0.00 C ATOM 454 CG LYS A 36 -7.930 7.587 1.455 1.00 0.00 C ATOM 455 CD LYS A 36 -9.399 7.619 1.012 1.00 0.00 C ATOM 456 CE LYS A 36 -10.023 8.997 1.268 1.00 0.00 C ATOM 457 NZ LYS A 36 -11.434 9.011 0.839 1.00 0.00 N ATOM 0 H LYS A 36 -5.881 4.257 0.947 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.959 5.653 -0.630 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.844 5.483 1.837 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.280 6.274 1.820 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.873 7.897 2.498 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.374 8.322 0.873 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.468 7.377 -0.048 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.961 6.856 1.550 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.956 9.242 2.328 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.465 9.762 0.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -11.842 9.950 1.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.490 8.798 -0.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.966 8.294 1.373 1.00 0.00 H new ATOM 470 N ALA A 37 -6.650 6.860 -2.266 1.00 0.00 N ATOM 471 CA ALA A 37 -5.900 7.570 -3.319 1.00 0.00 C ATOM 472 C ALA A 37 -6.572 8.913 -3.628 1.00 0.00 C ATOM 473 O ALA A 37 -7.710 9.035 -4.085 1.00 0.00 O ATOM 474 CB ALA A 37 -5.842 6.644 -4.538 1.00 0.00 C ATOM 0 H ALA A 37 -7.573 6.545 -2.563 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.884 7.805 -3.002 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.293 7.135 -5.342 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.337 5.717 -4.267 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.855 6.421 -4.874 1.00 0.00 H new