USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 185 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 1 GLY N :NH3+ 132:sc= 0.0536 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -164:sc= -0.0408 (180deg=-0.339) USER MOD Single : A 4 SER OG : rot 180:sc= -2.22! USER MOD Single : A 5 SER OG : rot -102:sc= 0.559 USER MOD Single : A 7 THR OG1 : rot -140:sc= 0.0169 USER MOD Single : A 8 THR OG1 : rot 176:sc= -2.3! USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0171 USER MOD Single : A 11 MET CE :methyl 157:sc= -0.21 (180deg=-0.822) USER MOD Single : A 14 LYS NZ :NH3+ 156:sc= 1.15 (180deg=1.05) USER MOD Single : A 16 MET CE :methyl -156:sc= -0.0864 (180deg=-1.85) USER MOD Single : A 17 GLN : amide:sc= -0.245 K(o=-0.25,f=-2.4!) USER MOD Single : A 19 LYS NZ :NH3+ 137:sc= 1.19 (180deg=0.868) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.187 2.182 -0.819 1.00 0.00 N ATOM 2 CA GLY A 1 -15.562 2.586 -2.102 1.00 0.00 C ATOM 3 C GLY A 1 -15.148 1.381 -2.914 1.00 0.00 C ATOM 4 O GLY A 1 -14.824 0.347 -2.344 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.765 2.727 -0.040 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.209 2.368 -0.857 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.026 1.167 -0.659 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.264 3.191 -2.676 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.691 3.211 -1.904 1.00 0.00 H new ATOM 10 N VAL A 2 -15.179 1.508 -4.237 1.00 0.00 N ATOM 11 CA VAL A 2 -14.815 0.403 -5.124 1.00 0.00 C ATOM 12 C VAL A 2 -13.330 0.065 -5.000 1.00 0.00 C ATOM 13 O VAL A 2 -12.948 -1.099 -4.963 1.00 0.00 O ATOM 14 CB VAL A 2 -15.143 0.732 -6.596 1.00 0.00 C ATOM 15 CG1 VAL A 2 -14.883 -0.471 -7.492 1.00 0.00 C ATOM 16 CG2 VAL A 2 -16.584 1.201 -6.734 1.00 0.00 C ATOM 0 H VAL A 2 -15.452 2.364 -4.720 1.00 0.00 H new ATOM 0 HA VAL A 2 -15.405 -0.460 -4.816 1.00 0.00 H new ATOM 0 HB VAL A 2 -14.487 1.541 -6.916 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -15.122 -0.214 -8.524 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -13.833 -0.756 -7.422 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -15.508 -1.305 -7.172 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -16.794 1.428 -7.779 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -17.257 0.415 -6.391 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -16.734 2.097 -6.131 1.00 0.00 H new ATOM 26 N LYS A 3 -12.499 1.094 -4.932 1.00 0.00 N ATOM 27 CA LYS A 3 -11.060 0.903 -4.807 1.00 0.00 C ATOM 28 C LYS A 3 -10.480 1.923 -3.841 1.00 0.00 C ATOM 29 O LYS A 3 -9.425 2.509 -4.076 1.00 0.00 O ATOM 30 CB LYS A 3 -10.361 0.996 -6.172 1.00 0.00 C ATOM 31 CG LYS A 3 -10.573 2.313 -6.912 1.00 0.00 C ATOM 32 CD LYS A 3 -11.874 2.319 -7.699 1.00 0.00 C ATOM 33 CE LYS A 3 -11.847 1.300 -8.829 1.00 0.00 C ATOM 34 NZ LYS A 3 -10.732 1.553 -9.784 1.00 0.00 N ATOM 0 H LYS A 3 -12.795 2.070 -4.961 1.00 0.00 H new ATOM 0 HA LYS A 3 -10.885 -0.098 -4.414 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -9.291 0.845 -6.027 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -10.716 0.180 -6.802 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -10.578 3.135 -6.196 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -9.738 2.487 -7.590 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -12.706 2.100 -7.030 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.048 3.314 -8.109 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -11.746 0.298 -8.411 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -12.796 1.328 -9.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -10.902 1.025 -10.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.680 2.570 -9.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -9.835 1.241 -9.361 1.00 0.00 H new ATOM 48 N SER A 4 -11.189 2.122 -2.749 1.00 0.00 N ATOM 49 CA SER A 4 -10.769 3.064 -1.727 1.00 0.00 C ATOM 50 C SER A 4 -10.984 2.475 -0.340 1.00 0.00 C ATOM 51 O SER A 4 -10.744 3.125 0.674 1.00 0.00 O ATOM 52 CB SER A 4 -11.527 4.385 -1.884 1.00 0.00 C ATOM 53 OG SER A 4 -12.896 4.164 -2.200 1.00 0.00 O ATOM 0 H SER A 4 -12.065 1.641 -2.544 1.00 0.00 H new ATOM 0 HA SER A 4 -9.704 3.263 -1.848 1.00 0.00 H new ATOM 0 HB2 SER A 4 -11.453 4.960 -0.961 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.063 4.982 -2.669 1.00 0.00 H new ATOM 0 HG SER A 4 -13.354 5.026 -2.292 1.00 0.00 H new ATOM 59 N SER A 5 -11.426 1.228 -0.309 1.00 0.00 N ATOM 60 CA SER A 5 -11.660 0.529 0.941 1.00 0.00 C ATOM 61 C SER A 5 -10.425 -0.273 1.325 1.00 0.00 C ATOM 62 O SER A 5 -10.072 -0.378 2.496 1.00 0.00 O ATOM 63 CB SER A 5 -12.871 -0.389 0.794 1.00 0.00 C ATOM 64 OG SER A 5 -12.887 -0.984 -0.494 1.00 0.00 O ATOM 0 H SER A 5 -11.631 0.677 -1.143 1.00 0.00 H new ATOM 0 HA SER A 5 -11.861 1.253 1.731 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.843 -1.164 1.559 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.788 0.180 0.950 1.00 0.00 H new ATOM 0 HG SER A 5 -13.546 -0.527 -1.057 1.00 0.00 H new ATOM 70 N GLU A 6 -9.780 -0.840 0.314 1.00 0.00 N ATOM 71 CA GLU A 6 -8.586 -1.643 0.517 1.00 0.00 C ATOM 72 C GLU A 6 -7.450 -1.150 -0.371 1.00 0.00 C ATOM 73 O GLU A 6 -6.314 -1.017 0.073 1.00 0.00 O ATOM 74 CB GLU A 6 -8.885 -3.108 0.202 1.00 0.00 C ATOM 75 CG GLU A 6 -7.652 -3.992 0.205 1.00 0.00 C ATOM 76 CD GLU A 6 -7.908 -5.356 -0.402 1.00 0.00 C ATOM 77 OE1 GLU A 6 -9.062 -5.621 -0.802 1.00 0.00 O ATOM 78 OE2 GLU A 6 -6.952 -6.153 -0.487 1.00 0.00 O ATOM 0 H GLU A 6 -10.068 -0.756 -0.661 1.00 0.00 H new ATOM 0 HA GLU A 6 -8.281 -1.550 1.559 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -9.598 -3.490 0.933 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -9.365 -3.171 -0.775 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.854 -3.497 -0.348 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.301 -4.115 1.230 1.00 0.00 H new ATOM 85 N THR A 7 -7.774 -0.901 -1.633 1.00 0.00 N ATOM 86 CA THR A 7 -6.805 -0.448 -2.622 1.00 0.00 C ATOM 87 C THR A 7 -5.937 0.708 -2.122 1.00 0.00 C ATOM 88 O THR A 7 -4.715 0.666 -2.244 1.00 0.00 O ATOM 89 CB THR A 7 -7.533 -0.016 -3.897 1.00 0.00 C ATOM 90 OG1 THR A 7 -8.478 -1.027 -4.276 1.00 0.00 O ATOM 91 CG2 THR A 7 -6.556 0.229 -5.039 1.00 0.00 C ATOM 0 H THR A 7 -8.719 -1.008 -2.001 1.00 0.00 H new ATOM 0 HA THR A 7 -6.141 -1.289 -2.822 1.00 0.00 H new ATOM 0 HB THR A 7 -8.053 0.920 -3.692 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.470 -1.134 -5.250 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.106 0.534 -5.929 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.857 1.016 -4.757 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.005 -0.688 -5.249 1.00 0.00 H new ATOM 99 N THR A 8 -6.568 1.730 -1.561 1.00 0.00 N ATOM 100 CA THR A 8 -5.847 2.889 -1.046 1.00 0.00 C ATOM 101 C THR A 8 -4.862 2.471 0.046 1.00 0.00 C ATOM 102 O THR A 8 -3.751 2.997 0.141 1.00 0.00 O ATOM 103 CB THR A 8 -6.831 3.931 -0.484 1.00 0.00 C ATOM 104 OG1 THR A 8 -7.904 4.121 -1.414 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.137 5.260 -0.228 1.00 0.00 C ATOM 0 H THR A 8 -7.581 1.781 -1.450 1.00 0.00 H new ATOM 0 HA THR A 8 -5.291 3.333 -1.872 1.00 0.00 H new ATOM 0 HB THR A 8 -7.220 3.561 0.465 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.565 4.734 -1.030 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.857 5.976 0.168 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.332 5.117 0.493 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.724 5.641 -1.162 1.00 0.00 H new ATOM 113 N LEU A 9 -5.282 1.508 0.851 1.00 0.00 N ATOM 114 CA LEU A 9 -4.466 0.984 1.936 1.00 0.00 C ATOM 115 C LEU A 9 -3.247 0.264 1.378 1.00 0.00 C ATOM 116 O LEU A 9 -2.112 0.545 1.758 1.00 0.00 O ATOM 117 CB LEU A 9 -5.290 0.016 2.797 1.00 0.00 C ATOM 118 CG LEU A 9 -6.287 0.638 3.791 1.00 0.00 C ATOM 119 CD1 LEU A 9 -7.026 1.831 3.198 1.00 0.00 C ATOM 120 CD2 LEU A 9 -7.289 -0.417 4.223 1.00 0.00 C ATOM 0 H LEU A 9 -6.198 1.067 0.771 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.134 1.818 2.554 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.845 -0.643 2.129 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.597 -0.610 3.359 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.719 0.999 4.648 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.718 2.235 3.937 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.307 2.600 2.915 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.583 1.513 2.317 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.997 0.020 4.927 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.827 -0.787 3.350 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.764 -1.243 4.702 1.00 0.00 H new ATOM 132 N THR A 10 -3.494 -0.657 0.464 1.00 0.00 N ATOM 133 CA THR A 10 -2.432 -1.423 -0.165 1.00 0.00 C ATOM 134 C THR A 10 -1.503 -0.506 -0.962 1.00 0.00 C ATOM 135 O THR A 10 -0.324 -0.808 -1.158 1.00 0.00 O ATOM 136 CB THR A 10 -3.027 -2.495 -1.097 1.00 0.00 C ATOM 137 OG1 THR A 10 -4.205 -3.046 -0.494 1.00 0.00 O ATOM 138 CG2 THR A 10 -2.022 -3.607 -1.362 1.00 0.00 C ATOM 0 H THR A 10 -4.431 -0.895 0.138 1.00 0.00 H new ATOM 0 HA THR A 10 -1.854 -1.911 0.620 1.00 0.00 H new ATOM 0 HB THR A 10 -3.278 -2.027 -2.049 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.587 -3.727 -1.086 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.468 -4.351 -2.023 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.133 -3.189 -1.834 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.745 -4.079 -0.419 1.00 0.00 H new ATOM 146 N MET A 11 -2.047 0.618 -1.416 1.00 0.00 N ATOM 147 CA MET A 11 -1.289 1.583 -2.192 1.00 0.00 C ATOM 148 C MET A 11 -0.285 2.303 -1.318 1.00 0.00 C ATOM 149 O MET A 11 0.871 2.479 -1.702 1.00 0.00 O ATOM 150 CB MET A 11 -2.233 2.588 -2.859 1.00 0.00 C ATOM 151 CG MET A 11 -1.543 3.541 -3.823 1.00 0.00 C ATOM 152 SD MET A 11 -0.883 2.701 -5.278 1.00 0.00 S ATOM 153 CE MET A 11 -2.381 2.023 -5.990 1.00 0.00 C ATOM 0 H MET A 11 -3.019 0.881 -1.256 1.00 0.00 H new ATOM 0 HA MET A 11 -0.744 1.047 -2.969 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.007 2.041 -3.397 1.00 0.00 H new ATOM 0 HB3 MET A 11 -2.733 3.170 -2.085 1.00 0.00 H new ATOM 0 HG2 MET A 11 -2.251 4.307 -4.140 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.732 4.052 -3.304 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.228 1.842 -7.054 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.627 1.084 -5.493 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.200 2.730 -5.856 1.00 0.00 H new ATOM 163 N PHE A 12 -0.714 2.708 -0.136 1.00 0.00 N ATOM 164 CA PHE A 12 0.183 3.390 0.769 1.00 0.00 C ATOM 165 C PHE A 12 1.195 2.388 1.302 1.00 0.00 C ATOM 166 O PHE A 12 2.360 2.712 1.528 1.00 0.00 O ATOM 167 CB PHE A 12 -0.595 4.102 1.900 1.00 0.00 C ATOM 168 CG PHE A 12 -0.976 3.266 3.105 1.00 0.00 C ATOM 169 CD1 PHE A 12 -0.010 2.706 3.928 1.00 0.00 C ATOM 170 CD2 PHE A 12 -2.306 3.084 3.438 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.362 1.970 5.041 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.666 2.357 4.557 1.00 0.00 C ATOM 173 CZ PHE A 12 -1.692 1.798 5.359 1.00 0.00 C ATOM 0 H PHE A 12 -1.664 2.578 0.213 1.00 0.00 H new ATOM 0 HA PHE A 12 0.719 4.175 0.236 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.006 4.943 2.247 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.508 4.517 1.474 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.035 2.848 3.694 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.075 3.516 2.814 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.404 1.529 5.662 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.709 2.226 4.804 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.971 1.228 6.233 1.00 0.00 H new ATOM 183 N LEU A 13 0.723 1.161 1.496 1.00 0.00 N ATOM 184 CA LEU A 13 1.555 0.090 2.003 1.00 0.00 C ATOM 185 C LEU A 13 2.702 -0.209 1.056 1.00 0.00 C ATOM 186 O LEU A 13 3.858 -0.232 1.473 1.00 0.00 O ATOM 187 CB LEU A 13 0.719 -1.172 2.232 1.00 0.00 C ATOM 188 CG LEU A 13 -0.110 -1.188 3.516 1.00 0.00 C ATOM 189 CD1 LEU A 13 -1.067 -2.370 3.515 1.00 0.00 C ATOM 190 CD2 LEU A 13 0.798 -1.244 4.734 1.00 0.00 C ATOM 0 H LEU A 13 -0.241 0.888 1.306 1.00 0.00 H new ATOM 0 HA LEU A 13 1.976 0.415 2.955 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.046 -1.300 1.384 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.387 -2.033 2.241 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.694 -0.269 3.561 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.650 -2.367 4.436 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.739 -2.293 2.660 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.499 -3.298 3.448 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.192 -1.255 5.640 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.406 -2.148 4.693 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.449 -0.369 4.743 1.00 0.00 H new ATOM 202 N LYS A 14 2.391 -0.431 -0.218 1.00 0.00 N ATOM 203 CA LYS A 14 3.427 -0.726 -1.196 1.00 0.00 C ATOM 204 C LYS A 14 4.402 0.441 -1.309 1.00 0.00 C ATOM 205 O LYS A 14 5.594 0.240 -1.513 1.00 0.00 O ATOM 206 CB LYS A 14 2.815 -1.081 -2.568 1.00 0.00 C ATOM 207 CG LYS A 14 2.070 0.057 -3.257 1.00 0.00 C ATOM 208 CD LYS A 14 2.998 0.917 -4.106 1.00 0.00 C ATOM 209 CE LYS A 14 2.331 2.220 -4.512 1.00 0.00 C ATOM 210 NZ LYS A 14 3.248 3.099 -5.283 1.00 0.00 N ATOM 0 H LYS A 14 1.442 -0.412 -0.591 1.00 0.00 H new ATOM 0 HA LYS A 14 3.982 -1.599 -0.852 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.613 -1.424 -3.227 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.128 -1.917 -2.437 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.281 -0.355 -3.886 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.585 0.680 -2.505 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.909 1.132 -3.548 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.293 0.365 -4.998 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.447 2.003 -5.112 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.990 2.746 -3.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.691 3.750 -5.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.838 3.647 -4.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.858 2.516 -5.892 1.00 0.00 H new ATOM 224 N GLU A 15 3.887 1.658 -1.176 1.00 0.00 N ATOM 225 CA GLU A 15 4.716 2.849 -1.276 1.00 0.00 C ATOM 226 C GLU A 15 5.720 2.927 -0.131 1.00 0.00 C ATOM 227 O GLU A 15 6.902 3.179 -0.357 1.00 0.00 O ATOM 228 CB GLU A 15 3.847 4.108 -1.312 1.00 0.00 C ATOM 229 CG GLU A 15 4.623 5.369 -1.669 1.00 0.00 C ATOM 230 CD GLU A 15 5.258 5.299 -3.048 1.00 0.00 C ATOM 231 OE1 GLU A 15 4.943 4.361 -3.811 1.00 0.00 O ATOM 232 OE2 GLU A 15 6.076 6.184 -3.373 1.00 0.00 O ATOM 0 H GLU A 15 2.900 1.844 -0.999 1.00 0.00 H new ATOM 0 HA GLU A 15 5.277 2.784 -2.208 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.045 3.966 -2.037 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.376 4.243 -0.338 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.952 6.227 -1.626 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.401 5.535 -0.924 1.00 0.00 H new ATOM 239 N MET A 16 5.252 2.711 1.094 1.00 0.00 N ATOM 240 CA MET A 16 6.133 2.766 2.259 1.00 0.00 C ATOM 241 C MET A 16 7.147 1.633 2.225 1.00 0.00 C ATOM 242 O MET A 16 8.327 1.830 2.515 1.00 0.00 O ATOM 243 CB MET A 16 5.338 2.696 3.564 1.00 0.00 C ATOM 244 CG MET A 16 4.377 3.854 3.770 1.00 0.00 C ATOM 245 SD MET A 16 3.705 3.904 5.444 1.00 0.00 S ATOM 246 CE MET A 16 3.102 2.227 5.622 1.00 0.00 C ATOM 0 H MET A 16 4.277 2.498 1.307 1.00 0.00 H new ATOM 0 HA MET A 16 6.658 3.720 2.220 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.775 1.763 3.584 1.00 0.00 H new ATOM 0 HB3 MET A 16 6.036 2.665 4.401 1.00 0.00 H new ATOM 0 HG2 MET A 16 4.892 4.791 3.561 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.558 3.774 3.055 1.00 0.00 H new ATOM 0 HE1 MET A 16 2.314 2.202 6.375 1.00 0.00 H new ATOM 0 HE2 MET A 16 2.704 1.880 4.668 1.00 0.00 H new ATOM 0 HE3 MET A 16 3.920 1.577 5.932 1.00 0.00 H new ATOM 256 N GLN A 17 6.675 0.449 1.868 1.00 0.00 N ATOM 257 CA GLN A 17 7.524 -0.731 1.793 1.00 0.00 C ATOM 258 C GLN A 17 8.632 -0.550 0.758 1.00 0.00 C ATOM 259 O GLN A 17 9.757 -0.999 0.964 1.00 0.00 O ATOM 260 CB GLN A 17 6.669 -1.960 1.484 1.00 0.00 C ATOM 261 CG GLN A 17 5.693 -2.293 2.606 1.00 0.00 C ATOM 262 CD GLN A 17 6.360 -2.999 3.771 1.00 0.00 C ATOM 263 OE1 GLN A 17 7.263 -2.461 4.405 1.00 0.00 O ATOM 264 NE2 GLN A 17 5.919 -4.213 4.058 1.00 0.00 N ATOM 0 H GLN A 17 5.700 0.279 1.623 1.00 0.00 H new ATOM 0 HA GLN A 17 8.010 -0.877 2.758 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.113 -1.788 0.563 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.320 -2.816 1.308 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.227 -1.374 2.962 1.00 0.00 H new ATOM 0 HG3 GLN A 17 4.895 -2.923 2.213 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.166 -4.626 3.507 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.332 -4.736 4.830 1.00 0.00 H new ATOM 273 N LEU A 18 8.315 0.128 -0.341 1.00 0.00 N ATOM 274 CA LEU A 18 9.294 0.384 -1.397 1.00 0.00 C ATOM 275 C LEU A 18 10.414 1.299 -0.907 1.00 0.00 C ATOM 276 O LEU A 18 11.497 1.328 -1.481 1.00 0.00 O ATOM 277 CB LEU A 18 8.625 1.003 -2.629 1.00 0.00 C ATOM 278 CG LEU A 18 7.777 0.042 -3.465 1.00 0.00 C ATOM 279 CD1 LEU A 18 7.114 0.784 -4.615 1.00 0.00 C ATOM 280 CD2 LEU A 18 8.626 -1.106 -3.989 1.00 0.00 C ATOM 0 H LEU A 18 7.388 0.511 -0.525 1.00 0.00 H new ATOM 0 HA LEU A 18 9.726 -0.577 -1.674 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.993 1.829 -2.302 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.399 1.428 -3.268 1.00 0.00 H new ATOM 0 HG LEU A 18 6.998 -0.374 -2.826 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.514 0.087 -5.200 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.472 1.571 -4.218 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.880 1.227 -5.252 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.004 -1.778 -4.581 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.428 -0.710 -4.612 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.055 -1.654 -3.150 1.00 0.00 H new ATOM 292 N LYS A 19 10.149 2.057 0.152 1.00 0.00 N ATOM 293 CA LYS A 19 11.152 2.964 0.700 1.00 0.00 C ATOM 294 C LYS A 19 12.122 2.197 1.592 1.00 0.00 C ATOM 295 O LYS A 19 13.307 2.517 1.659 1.00 0.00 O ATOM 296 CB LYS A 19 10.502 4.094 1.510 1.00 0.00 C ATOM 297 CG LYS A 19 9.302 4.747 0.841 1.00 0.00 C ATOM 298 CD LYS A 19 9.612 5.228 -0.569 1.00 0.00 C ATOM 299 CE LYS A 19 8.395 5.887 -1.195 1.00 0.00 C ATOM 300 NZ LYS A 19 8.558 6.107 -2.657 1.00 0.00 N ATOM 0 H LYS A 19 9.256 2.062 0.645 1.00 0.00 H new ATOM 0 HA LYS A 19 11.692 3.405 -0.138 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.191 3.697 2.476 1.00 0.00 H new ATOM 0 HB3 LYS A 19 11.252 4.860 1.707 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.478 4.035 0.806 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.968 5.591 1.444 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.441 5.936 -0.543 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.931 4.386 -1.183 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.518 5.264 -1.020 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.211 6.843 -0.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.678 5.849 -3.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.773 7.109 -2.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.338 5.517 -3.012 1.00 0.00 H new ATOM 314 N GLY A 20 11.596 1.197 2.290 1.00 0.00 N ATOM 315 CA GLY A 20 12.410 0.401 3.189 1.00 0.00 C ATOM 316 C GLY A 20 13.186 -0.695 2.483 1.00 0.00 C ATOM 317 O GLY A 20 14.350 -0.938 2.800 1.00 0.00 O ATOM 0 H GLY A 20 10.615 0.922 2.249 1.00 0.00 H new ATOM 0 HA2 GLY A 20 13.110 1.055 3.710 1.00 0.00 H new ATOM 0 HA3 GLY A 20 11.769 -0.048 3.947 1.00 0.00 H new ATOM 321 N LEU A 21 12.537 -1.368 1.541 1.00 0.00 N ATOM 322 CA LEU A 21 13.176 -2.451 0.803 1.00 0.00 C ATOM 323 C LEU A 21 14.000 -1.913 -0.362 1.00 0.00 C ATOM 324 O LEU A 21 13.471 -1.242 -1.248 1.00 0.00 O ATOM 325 CB LEU A 21 12.130 -3.451 0.284 1.00 0.00 C ATOM 326 CG LEU A 21 11.604 -4.465 1.312 1.00 0.00 C ATOM 327 CD1 LEU A 21 12.756 -5.207 1.971 1.00 0.00 C ATOM 328 CD2 LEU A 21 10.730 -3.789 2.359 1.00 0.00 C ATOM 0 H LEU A 21 11.571 -1.184 1.270 1.00 0.00 H new ATOM 0 HA LEU A 21 13.845 -2.966 1.492 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.283 -2.890 -0.110 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.564 -4.001 -0.551 1.00 0.00 H new ATOM 0 HG LEU A 21 10.986 -5.189 0.780 1.00 0.00 H new ATOM 0 HD11 LEU A 21 12.363 -5.920 2.695 1.00 0.00 H new ATOM 0 HD12 LEU A 21 13.328 -5.740 1.211 1.00 0.00 H new ATOM 0 HD13 LEU A 21 13.405 -4.494 2.480 1.00 0.00 H new ATOM 0 HD21 LEU A 21 10.374 -4.533 3.071 1.00 0.00 H new ATOM 0 HD22 LEU A 21 11.312 -3.032 2.885 1.00 0.00 H new ATOM 0 HD23 LEU A 21 9.877 -3.316 1.871 1.00 0.00 H new ATOM 340 N PRO A 22 15.309 -2.207 -0.370 1.00 0.00 N ATOM 341 CA PRO A 22 16.217 -1.767 -1.421 1.00 0.00 C ATOM 342 C PRO A 22 16.274 -2.751 -2.591 1.00 0.00 C ATOM 343 O PRO A 22 15.815 -3.903 -2.421 1.00 0.00 O ATOM 344 CB PRO A 22 17.558 -1.714 -0.695 1.00 0.00 C ATOM 345 CG PRO A 22 17.477 -2.792 0.339 1.00 0.00 C ATOM 346 CD PRO A 22 16.012 -3.001 0.651 1.00 0.00 C ATOM 347 OXT PRO A 22 16.791 -2.368 -3.663 1.00 0.00 O ATOM 0 HA PRO A 22 15.913 -0.822 -1.870 1.00 0.00 H new ATOM 0 HB2 PRO A 22 18.387 -1.887 -1.382 1.00 0.00 H new ATOM 0 HB3 PRO A 22 17.721 -0.738 -0.237 1.00 0.00 H new ATOM 0 HG2 PRO A 22 17.927 -3.714 -0.030 1.00 0.00 H new ATOM 0 HG3 PRO A 22 18.025 -2.506 1.237 1.00 0.00 H new ATOM 0 HD2 PRO A 22 15.739 -4.055 0.594 1.00 0.00 H new ATOM 0 HD3 PRO A 22 15.767 -2.662 1.658 1.00 0.00 H new TER 355 PRO A 22