USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 204 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+ 180:sc= -0.0244 (180deg=-0.0244) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 168:sc= -0.166 (180deg=-0.507) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 71:sc= 0.65 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0916 X(o=-0.092,f=-0.0044) USER MOD Single : A 22 THR OG1 : rot 130:sc= -2.11! USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.347 X(o=-0.35,f=-0.051) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.522 7.109 -14.316 1.00 0.00 N ATOM 2 CA GLY A 1 13.576 6.049 -13.753 1.00 0.00 C ATOM 3 C GLY A 1 13.511 5.838 -12.279 1.00 0.00 C ATOM 4 O GLY A 1 12.711 5.067 -11.787 1.00 0.00 O ATOM 0 H1 GLY A 1 14.445 7.127 -15.353 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.266 8.041 -13.933 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.500 6.881 -14.045 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.570 6.294 -14.094 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.844 5.096 -14.209 1.00 0.00 H new ATOM 10 N SER A 2 14.345 6.515 -11.538 1.00 0.00 N ATOM 11 CA SER A 2 14.332 6.350 -10.057 1.00 0.00 C ATOM 12 C SER A 2 12.939 6.680 -9.517 1.00 0.00 C ATOM 13 O SER A 2 12.397 5.969 -8.694 1.00 0.00 O ATOM 14 CB SER A 2 15.357 7.297 -9.432 1.00 0.00 C ATOM 15 OG SER A 2 16.624 7.087 -10.041 1.00 0.00 O ATOM 0 H SER A 2 15.035 7.176 -11.895 1.00 0.00 H new ATOM 0 HA SER A 2 14.584 5.320 -9.804 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.043 8.332 -9.567 1.00 0.00 H new ATOM 0 HB3 SER A 2 15.423 7.122 -8.358 1.00 0.00 H new ATOM 0 HG SER A 2 17.283 7.694 -9.643 1.00 0.00 H new ATOM 21 N GLU A 3 12.356 7.755 -9.973 1.00 0.00 N ATOM 22 CA GLU A 3 10.999 8.131 -9.482 1.00 0.00 C ATOM 23 C GLU A 3 10.025 6.978 -9.734 1.00 0.00 C ATOM 24 O GLU A 3 9.148 6.709 -8.937 1.00 0.00 O ATOM 25 CB GLU A 3 10.515 9.378 -10.224 1.00 0.00 C ATOM 26 CG GLU A 3 9.942 10.379 -9.220 1.00 0.00 C ATOM 27 CD GLU A 3 9.323 11.559 -9.970 1.00 0.00 C ATOM 28 OE1 GLU A 3 9.977 12.077 -10.861 1.00 0.00 O ATOM 29 OE2 GLU A 3 8.207 11.925 -9.642 1.00 0.00 O ATOM 0 H GLU A 3 12.760 8.388 -10.663 1.00 0.00 H new ATOM 0 HA GLU A 3 11.046 8.339 -8.413 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.340 9.830 -10.774 1.00 0.00 H new ATOM 0 HB3 GLU A 3 9.755 9.106 -10.957 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.189 9.895 -8.598 1.00 0.00 H new ATOM 0 HG3 GLU A 3 10.729 10.731 -8.553 1.00 0.00 H new ATOM 36 N LYS A 4 10.171 6.295 -10.836 1.00 0.00 N ATOM 37 CA LYS A 4 9.250 5.162 -11.134 1.00 0.00 C ATOM 38 C LYS A 4 9.461 4.054 -10.101 1.00 0.00 C ATOM 39 O LYS A 4 8.540 3.638 -9.427 1.00 0.00 O ATOM 40 CB LYS A 4 9.541 4.614 -12.534 1.00 0.00 C ATOM 41 CG LYS A 4 9.862 5.768 -13.489 1.00 0.00 C ATOM 42 CD LYS A 4 8.845 6.896 -13.299 1.00 0.00 C ATOM 43 CE LYS A 4 8.183 7.221 -14.639 1.00 0.00 C ATOM 44 NZ LYS A 4 8.055 8.698 -14.784 1.00 0.00 N ATOM 0 H LYS A 4 10.886 6.472 -11.541 1.00 0.00 H new ATOM 0 HA LYS A 4 8.219 5.513 -11.092 1.00 0.00 H new ATOM 0 HB2 LYS A 4 10.380 3.919 -12.495 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.680 4.055 -12.901 1.00 0.00 H new ATOM 0 HG2 LYS A 4 10.870 6.139 -13.300 1.00 0.00 H new ATOM 0 HG3 LYS A 4 9.840 5.416 -14.520 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.090 6.600 -12.571 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.340 7.782 -12.902 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.776 6.814 -15.458 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.200 6.753 -14.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.605 8.920 -15.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.472 9.074 -14.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.999 9.133 -14.749 1.00 0.00 H new ATOM 58 N MET A 5 10.667 3.574 -9.969 1.00 0.00 N ATOM 59 CA MET A 5 10.929 2.495 -8.976 1.00 0.00 C ATOM 60 C MET A 5 10.517 2.981 -7.585 1.00 0.00 C ATOM 61 O MET A 5 10.309 2.199 -6.680 1.00 0.00 O ATOM 62 CB MET A 5 12.419 2.146 -8.980 1.00 0.00 C ATOM 63 CG MET A 5 12.679 1.026 -9.990 1.00 0.00 C ATOM 64 SD MET A 5 13.008 -0.519 -9.107 1.00 0.00 S ATOM 65 CE MET A 5 11.291 -0.913 -8.691 1.00 0.00 C ATOM 0 H MET A 5 11.479 3.881 -10.504 1.00 0.00 H new ATOM 0 HA MET A 5 10.353 1.608 -9.238 1.00 0.00 H new ATOM 0 HB2 MET A 5 13.009 3.026 -9.237 1.00 0.00 H new ATOM 0 HB3 MET A 5 12.732 1.832 -7.984 1.00 0.00 H new ATOM 0 HG2 MET A 5 11.817 0.906 -10.646 1.00 0.00 H new ATOM 0 HG3 MET A 5 13.528 1.283 -10.624 1.00 0.00 H new ATOM 0 HE1 MET A 5 11.231 -1.938 -8.325 1.00 0.00 H new ATOM 0 HE2 MET A 5 10.938 -0.231 -7.918 1.00 0.00 H new ATOM 0 HE3 MET A 5 10.668 -0.808 -9.579 1.00 0.00 H new ATOM 75 N SER A 6 10.393 4.269 -7.410 1.00 0.00 N ATOM 76 CA SER A 6 9.991 4.807 -6.081 1.00 0.00 C ATOM 77 C SER A 6 8.464 4.795 -5.968 1.00 0.00 C ATOM 78 O SER A 6 7.912 4.631 -4.897 1.00 0.00 O ATOM 79 CB SER A 6 10.501 6.241 -5.935 1.00 0.00 C ATOM 80 OG SER A 6 10.243 6.699 -4.614 1.00 0.00 O ATOM 0 H SER A 6 10.553 4.972 -8.132 1.00 0.00 H new ATOM 0 HA SER A 6 10.420 4.188 -5.293 1.00 0.00 H new ATOM 0 HB2 SER A 6 11.570 6.282 -6.144 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.009 6.890 -6.660 1.00 0.00 H new ATOM 0 HG SER A 6 10.570 7.618 -4.517 1.00 0.00 H new ATOM 86 N THR A 7 7.777 4.964 -7.065 1.00 0.00 N ATOM 87 CA THR A 7 6.287 4.959 -7.018 1.00 0.00 C ATOM 88 C THR A 7 5.791 3.515 -7.006 1.00 0.00 C ATOM 89 O THR A 7 4.651 3.240 -6.682 1.00 0.00 O ATOM 90 CB THR A 7 5.731 5.682 -8.247 1.00 0.00 C ATOM 91 OG1 THR A 7 6.290 6.985 -8.322 1.00 0.00 O ATOM 92 CG2 THR A 7 4.208 5.782 -8.135 1.00 0.00 C ATOM 0 H THR A 7 8.182 5.105 -7.990 1.00 0.00 H new ATOM 0 HA THR A 7 5.948 5.471 -6.117 1.00 0.00 H new ATOM 0 HB THR A 7 5.991 5.124 -9.147 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.235 6.921 -8.572 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.812 6.297 -9.010 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.781 4.781 -8.079 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.945 6.340 -7.236 1.00 0.00 H new ATOM 100 N ALA A 8 6.642 2.588 -7.344 1.00 0.00 N ATOM 101 CA ALA A 8 6.229 1.161 -7.341 1.00 0.00 C ATOM 102 C ALA A 8 6.401 0.620 -5.927 1.00 0.00 C ATOM 103 O ALA A 8 5.531 -0.036 -5.384 1.00 0.00 O ATOM 104 CB ALA A 8 7.113 0.373 -8.309 1.00 0.00 C ATOM 0 H ALA A 8 7.608 2.759 -7.623 1.00 0.00 H new ATOM 0 HA ALA A 8 5.190 1.064 -7.655 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.811 -0.674 -8.307 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.005 0.780 -9.314 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.154 0.451 -7.996 1.00 0.00 H new ATOM 110 N ILE A 9 7.516 0.909 -5.322 1.00 0.00 N ATOM 111 CA ILE A 9 7.751 0.434 -3.937 1.00 0.00 C ATOM 112 C ILE A 9 6.803 1.181 -2.999 1.00 0.00 C ATOM 113 O ILE A 9 6.411 0.679 -1.965 1.00 0.00 O ATOM 114 CB ILE A 9 9.203 0.710 -3.539 1.00 0.00 C ATOM 115 CG1 ILE A 9 9.475 2.215 -3.599 1.00 0.00 C ATOM 116 CG2 ILE A 9 10.141 -0.012 -4.507 1.00 0.00 C ATOM 117 CD1 ILE A 9 10.123 2.669 -2.290 1.00 0.00 C ATOM 0 H ILE A 9 8.275 1.455 -5.729 1.00 0.00 H new ATOM 0 HA ILE A 9 7.567 -0.638 -3.872 1.00 0.00 H new ATOM 0 HB ILE A 9 9.374 0.350 -2.525 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.130 2.444 -4.440 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.544 2.757 -3.763 1.00 0.00 H new ATOM 0 HG21 ILE A 9 11.176 0.183 -4.225 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.950 -1.084 -4.467 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.967 0.350 -5.520 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.317 3.741 -2.333 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.452 2.454 -1.458 1.00 0.00 H new ATOM 0 HD13 ILE A 9 11.063 2.136 -2.145 1.00 0.00 H new ATOM 129 N SER A 10 6.420 2.375 -3.364 1.00 0.00 N ATOM 130 CA SER A 10 5.486 3.154 -2.509 1.00 0.00 C ATOM 131 C SER A 10 4.078 2.581 -2.668 1.00 0.00 C ATOM 132 O SER A 10 3.322 2.491 -1.723 1.00 0.00 O ATOM 133 CB SER A 10 5.494 4.620 -2.945 1.00 0.00 C ATOM 134 OG SER A 10 6.117 5.406 -1.938 1.00 0.00 O ATOM 0 H SER A 10 6.716 2.844 -4.220 1.00 0.00 H new ATOM 0 HA SER A 10 5.797 3.090 -1.466 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.028 4.728 -3.889 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.475 4.967 -3.114 1.00 0.00 H new ATOM 0 HG SER A 10 6.125 6.346 -2.215 1.00 0.00 H new ATOM 140 N VAL A 11 3.724 2.182 -3.861 1.00 0.00 N ATOM 141 CA VAL A 11 2.370 1.604 -4.080 1.00 0.00 C ATOM 142 C VAL A 11 2.211 0.363 -3.200 1.00 0.00 C ATOM 143 O VAL A 11 1.166 0.122 -2.630 1.00 0.00 O ATOM 144 CB VAL A 11 2.211 1.210 -5.551 1.00 0.00 C ATOM 145 CG1 VAL A 11 0.978 0.318 -5.716 1.00 0.00 C ATOM 146 CG2 VAL A 11 2.040 2.472 -6.399 1.00 0.00 C ATOM 0 H VAL A 11 4.315 2.232 -4.691 1.00 0.00 H new ATOM 0 HA VAL A 11 1.610 2.341 -3.822 1.00 0.00 H new ATOM 0 HB VAL A 11 3.097 0.666 -5.877 1.00 0.00 H new ATOM 0 HG11 VAL A 11 0.868 0.040 -6.764 1.00 0.00 H new ATOM 0 HG12 VAL A 11 1.096 -0.582 -5.112 1.00 0.00 H new ATOM 0 HG13 VAL A 11 0.090 0.860 -5.390 1.00 0.00 H new ATOM 0 HG21 VAL A 11 1.927 2.194 -7.447 1.00 0.00 H new ATOM 0 HG22 VAL A 11 1.154 3.014 -6.070 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.918 3.108 -6.286 1.00 0.00 H new ATOM 156 N LEU A 12 3.245 -0.426 -3.084 1.00 0.00 N ATOM 157 CA LEU A 12 3.156 -1.649 -2.238 1.00 0.00 C ATOM 158 C LEU A 12 2.668 -1.268 -0.838 1.00 0.00 C ATOM 159 O LEU A 12 1.834 -1.934 -0.258 1.00 0.00 O ATOM 160 CB LEU A 12 4.536 -2.300 -2.138 1.00 0.00 C ATOM 161 CG LEU A 12 4.950 -2.827 -3.512 1.00 0.00 C ATOM 162 CD1 LEU A 12 6.449 -3.133 -3.511 1.00 0.00 C ATOM 163 CD2 LEU A 12 4.170 -4.106 -3.823 1.00 0.00 C ATOM 0 H LEU A 12 4.146 -0.276 -3.538 1.00 0.00 H new ATOM 0 HA LEU A 12 2.454 -2.352 -2.687 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.267 -1.575 -1.779 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.514 -3.115 -1.415 1.00 0.00 H new ATOM 0 HG LEU A 12 4.733 -2.074 -4.270 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.744 -3.509 -4.491 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.006 -2.223 -3.288 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.666 -3.886 -2.753 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.464 -4.483 -4.803 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.387 -4.858 -3.065 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.102 -3.890 -3.824 1.00 0.00 H new ATOM 175 N LEU A 13 3.182 -0.200 -0.291 1.00 0.00 N ATOM 176 CA LEU A 13 2.747 0.223 1.070 1.00 0.00 C ATOM 177 C LEU A 13 1.317 0.767 1.002 1.00 0.00 C ATOM 178 O LEU A 13 0.510 0.530 1.878 1.00 0.00 O ATOM 179 CB LEU A 13 3.681 1.320 1.590 1.00 0.00 C ATOM 180 CG LEU A 13 5.055 0.724 1.909 1.00 0.00 C ATOM 181 CD1 LEU A 13 4.886 -0.561 2.723 1.00 0.00 C ATOM 182 CD2 LEU A 13 5.789 0.409 0.604 1.00 0.00 C ATOM 0 H LEU A 13 3.884 0.397 -0.728 1.00 0.00 H new ATOM 0 HA LEU A 13 2.782 -0.634 1.743 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.781 2.109 0.844 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.257 1.778 2.484 1.00 0.00 H new ATOM 0 HG LEU A 13 5.633 1.443 2.489 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.866 -0.981 2.947 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.366 -0.336 3.654 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.305 -1.282 2.148 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.767 -0.015 0.830 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.208 -0.308 0.024 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.915 1.325 0.027 1.00 0.00 H new ATOM 194 N ALA A 14 0.998 1.495 -0.033 1.00 0.00 N ATOM 195 CA ALA A 14 -0.377 2.055 -0.158 1.00 0.00 C ATOM 196 C ALA A 14 -1.404 0.942 0.058 1.00 0.00 C ATOM 197 O ALA A 14 -2.312 1.070 0.857 1.00 0.00 O ATOM 198 CB ALA A 14 -0.557 2.650 -1.557 1.00 0.00 C ATOM 0 H ALA A 14 1.631 1.726 -0.798 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.523 2.833 0.592 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.562 3.060 -1.651 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.175 3.443 -1.712 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.412 1.871 -2.305 1.00 0.00 H new ATOM 204 N GLN A 15 -1.271 -0.146 -0.648 1.00 0.00 N ATOM 205 CA GLN A 15 -2.242 -1.265 -0.484 1.00 0.00 C ATOM 206 C GLN A 15 -2.082 -1.883 0.906 1.00 0.00 C ATOM 207 O GLN A 15 -3.047 -2.241 1.552 1.00 0.00 O ATOM 208 CB GLN A 15 -1.973 -2.330 -1.550 1.00 0.00 C ATOM 209 CG GLN A 15 -3.146 -3.312 -1.598 1.00 0.00 C ATOM 210 CD GLN A 15 -3.820 -3.235 -2.969 1.00 0.00 C ATOM 211 OE1 GLN A 15 -5.014 -3.022 -3.060 1.00 0.00 O ATOM 212 NE2 GLN A 15 -3.103 -3.402 -4.047 1.00 0.00 N ATOM 0 H GLN A 15 -0.532 -0.309 -1.332 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.257 -0.885 -0.595 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.839 -1.859 -2.524 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.049 -2.862 -1.323 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.793 -4.326 -1.411 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.865 -3.075 -0.814 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.102 -3.581 -3.971 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.544 -3.354 -4.965 1.00 0.00 H new ATOM 221 N ALA A 16 -0.870 -2.014 1.372 1.00 0.00 N ATOM 222 CA ALA A 16 -0.650 -2.613 2.719 1.00 0.00 C ATOM 223 C ALA A 16 -1.538 -1.907 3.746 1.00 0.00 C ATOM 224 O ALA A 16 -2.116 -2.532 4.613 1.00 0.00 O ATOM 225 CB ALA A 16 0.819 -2.447 3.115 1.00 0.00 C ATOM 0 H ALA A 16 -0.023 -1.732 0.878 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.903 -3.673 2.690 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.982 -2.884 4.100 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.452 -2.951 2.385 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.071 -1.387 3.143 1.00 0.00 H new ATOM 231 N VAL A 17 -1.651 -0.611 3.657 1.00 0.00 N ATOM 232 CA VAL A 17 -2.503 0.130 4.630 1.00 0.00 C ATOM 233 C VAL A 17 -3.966 0.045 4.193 1.00 0.00 C ATOM 234 O VAL A 17 -4.871 0.131 4.999 1.00 0.00 O ATOM 235 CB VAL A 17 -2.069 1.596 4.675 1.00 0.00 C ATOM 236 CG1 VAL A 17 -2.959 2.360 5.656 1.00 0.00 C ATOM 237 CG2 VAL A 17 -0.613 1.682 5.137 1.00 0.00 C ATOM 0 H VAL A 17 -1.191 -0.033 2.954 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.393 -0.312 5.620 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.162 2.034 3.681 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.651 3.405 5.689 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.997 2.298 5.330 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.864 1.922 6.650 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.303 2.726 5.169 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.520 1.245 6.131 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.023 1.136 4.440 1.00 0.00 H new ATOM 247 N PHE A 18 -4.205 -0.125 2.922 1.00 0.00 N ATOM 248 CA PHE A 18 -5.609 -0.217 2.434 1.00 0.00 C ATOM 249 C PHE A 18 -6.280 -1.452 3.041 1.00 0.00 C ATOM 250 O PHE A 18 -7.213 -1.349 3.811 1.00 0.00 O ATOM 251 CB PHE A 18 -5.612 -0.333 0.909 1.00 0.00 C ATOM 252 CG PHE A 18 -6.786 0.432 0.349 1.00 0.00 C ATOM 253 CD1 PHE A 18 -8.087 0.116 0.759 1.00 0.00 C ATOM 254 CD2 PHE A 18 -6.575 1.456 -0.582 1.00 0.00 C ATOM 255 CE1 PHE A 18 -9.176 0.824 0.239 1.00 0.00 C ATOM 256 CE2 PHE A 18 -7.664 2.164 -1.101 1.00 0.00 C ATOM 257 CZ PHE A 18 -8.965 1.849 -0.691 1.00 0.00 C ATOM 0 H PHE A 18 -3.488 -0.204 2.200 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.157 0.677 2.731 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.680 0.060 0.502 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.672 -1.380 0.613 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -8.250 -0.674 1.477 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.572 1.699 -0.899 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -10.179 0.580 0.555 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.501 2.954 -1.819 1.00 0.00 H new ATOM 0 HZ PHE A 18 -9.805 2.396 -1.092 1.00 0.00 H new ATOM 267 N LEU A 19 -5.810 -2.620 2.697 1.00 0.00 N ATOM 268 CA LEU A 19 -6.419 -3.861 3.253 1.00 0.00 C ATOM 269 C LEU A 19 -6.446 -3.781 4.781 1.00 0.00 C ATOM 270 O LEU A 19 -7.185 -4.488 5.437 1.00 0.00 O ATOM 271 CB LEU A 19 -5.591 -5.072 2.822 1.00 0.00 C ATOM 272 CG LEU A 19 -4.172 -4.941 3.378 1.00 0.00 C ATOM 273 CD1 LEU A 19 -4.073 -5.685 4.710 1.00 0.00 C ATOM 274 CD2 LEU A 19 -3.178 -5.546 2.383 1.00 0.00 C ATOM 0 H LEU A 19 -5.031 -2.768 2.055 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.437 -3.963 2.878 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.053 -5.990 3.186 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.563 -5.139 1.734 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.939 -3.887 3.533 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.061 -5.591 5.105 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.781 -5.257 5.420 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.306 -6.739 4.556 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.166 -5.453 2.778 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.413 -6.599 2.229 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.247 -5.017 1.433 1.00 0.00 H new ATOM 286 N LEU A 20 -5.641 -2.929 5.356 1.00 0.00 N ATOM 287 CA LEU A 20 -5.618 -2.808 6.841 1.00 0.00 C ATOM 288 C LEU A 20 -6.890 -2.105 7.322 1.00 0.00 C ATOM 289 O LEU A 20 -7.597 -2.600 8.176 1.00 0.00 O ATOM 290 CB LEU A 20 -4.394 -1.994 7.267 1.00 0.00 C ATOM 291 CG LEU A 20 -3.540 -2.821 8.229 1.00 0.00 C ATOM 292 CD1 LEU A 20 -2.059 -2.578 7.934 1.00 0.00 C ATOM 293 CD2 LEU A 20 -3.848 -2.404 9.669 1.00 0.00 C ATOM 0 H LEU A 20 -4.998 -2.311 4.861 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.567 -3.803 7.283 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.807 -1.715 6.392 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.709 -1.068 7.748 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.767 -3.879 8.100 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.450 -3.167 8.620 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.839 -2.873 6.908 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.831 -1.520 8.064 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.240 -2.993 10.356 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.620 -1.346 9.798 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.903 -2.576 9.880 1.00 0.00 H new ATOM 305 N LEU A 21 -7.184 -0.953 6.784 1.00 0.00 N ATOM 306 CA LEU A 21 -8.407 -0.218 7.217 1.00 0.00 C ATOM 307 C LEU A 21 -9.654 -1.013 6.818 1.00 0.00 C ATOM 308 O LEU A 21 -10.670 -0.963 7.482 1.00 0.00 O ATOM 309 CB LEU A 21 -8.439 1.161 6.552 1.00 0.00 C ATOM 310 CG LEU A 21 -8.824 1.019 5.078 1.00 0.00 C ATOM 311 CD1 LEU A 21 -10.345 1.101 4.936 1.00 0.00 C ATOM 312 CD2 LEU A 21 -8.176 2.145 4.272 1.00 0.00 C ATOM 0 H LEU A 21 -6.631 -0.489 6.064 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.391 -0.096 8.300 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.155 1.805 7.064 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.463 1.639 6.638 1.00 0.00 H new ATOM 0 HG LEU A 21 -8.476 0.056 4.704 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.618 1.000 3.886 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -10.808 0.299 5.510 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.694 2.063 5.311 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.450 2.045 3.222 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.523 3.108 4.647 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -7.092 2.087 4.372 1.00 0.00 H new ATOM 324 N THR A 22 -9.586 -1.745 5.740 1.00 0.00 N ATOM 325 CA THR A 22 -10.770 -2.540 5.304 1.00 0.00 C ATOM 326 C THR A 22 -10.977 -3.715 6.262 1.00 0.00 C ATOM 327 O THR A 22 -12.091 -4.104 6.549 1.00 0.00 O ATOM 328 CB THR A 22 -10.535 -3.072 3.889 1.00 0.00 C ATOM 329 OG1 THR A 22 -9.282 -3.737 3.838 1.00 0.00 O ATOM 330 CG2 THR A 22 -10.542 -1.910 2.894 1.00 0.00 C ATOM 0 H THR A 22 -8.763 -1.827 5.143 1.00 0.00 H new ATOM 0 HA THR A 22 -11.656 -1.905 5.311 1.00 0.00 H new ATOM 0 HB THR A 22 -11.329 -3.772 3.628 1.00 0.00 H new ATOM 0 HG1 THR A 22 -9.397 -4.620 3.429 1.00 0.00 H new ATOM 0 HG21 THR A 22 -10.374 -2.292 1.887 1.00 0.00 H new ATOM 0 HG22 THR A 22 -11.506 -1.403 2.934 1.00 0.00 H new ATOM 0 HG23 THR A 22 -9.751 -1.206 3.151 1.00 0.00 H new ATOM 338 N SER A 23 -9.913 -4.285 6.756 1.00 0.00 N ATOM 339 CA SER A 23 -10.052 -5.434 7.693 1.00 0.00 C ATOM 340 C SER A 23 -10.689 -4.955 8.998 1.00 0.00 C ATOM 341 O SER A 23 -11.684 -5.487 9.445 1.00 0.00 O ATOM 342 CB SER A 23 -8.672 -6.025 7.985 1.00 0.00 C ATOM 343 OG SER A 23 -8.827 -7.295 8.603 1.00 0.00 O ATOM 0 H SER A 23 -8.954 -4.005 6.551 1.00 0.00 H new ATOM 0 HA SER A 23 -10.685 -6.197 7.239 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.103 -6.124 7.061 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.108 -5.357 8.636 1.00 0.00 H new ATOM 0 HG SER A 23 -7.944 -7.678 8.790 1.00 0.00 H new ATOM 349 N GLN A 24 -10.123 -3.952 9.612 1.00 0.00 N ATOM 350 CA GLN A 24 -10.699 -3.441 10.888 1.00 0.00 C ATOM 351 C GLN A 24 -12.071 -2.821 10.615 1.00 0.00 C ATOM 352 O GLN A 24 -12.874 -2.650 11.510 1.00 0.00 O ATOM 353 CB GLN A 24 -9.767 -2.380 11.480 1.00 0.00 C ATOM 354 CG GLN A 24 -9.728 -1.161 10.557 1.00 0.00 C ATOM 355 CD GLN A 24 -9.853 0.115 11.391 1.00 0.00 C ATOM 356 OE1 GLN A 24 -10.482 1.067 10.975 1.00 0.00 O ATOM 357 NE2 GLN A 24 -9.275 0.174 12.560 1.00 0.00 N ATOM 0 H GLN A 24 -9.288 -3.465 9.286 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.806 -4.264 11.594 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.115 -2.088 12.471 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -8.764 -2.789 11.602 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.796 -1.149 9.992 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.540 -1.215 9.831 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.747 -0.626 12.909 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.352 1.020 13.125 1.00 0.00 H new ATOM 366 N ARG A 25 -12.348 -2.485 9.384 1.00 0.00 N ATOM 367 CA ARG A 25 -13.670 -1.879 9.056 1.00 0.00 C ATOM 368 C ARG A 25 -14.492 -2.867 8.228 1.00 0.00 C ATOM 369 O ARG A 25 -14.477 -4.043 8.556 1.00 0.00 O ATOM 370 CB ARG A 25 -13.459 -0.593 8.253 1.00 0.00 C ATOM 371 CG ARG A 25 -14.682 0.313 8.409 1.00 0.00 C ATOM 372 CD ARG A 25 -14.514 1.555 7.532 1.00 0.00 C ATOM 373 NE ARG A 25 -14.617 2.779 8.377 1.00 0.00 N ATOM 374 CZ ARG A 25 -13.576 3.205 9.040 1.00 0.00 C ATOM 375 NH1 ARG A 25 -13.357 2.781 10.255 1.00 0.00 N ATOM 376 NH2 ARG A 25 -12.755 4.057 8.488 1.00 0.00 N ATOM 377 OXT ARG A 25 -15.125 -2.433 7.279 1.00 0.00 O ATOM 0 H ARG A 25 -11.716 -2.604 8.592 1.00 0.00 H new ATOM 0 HA ARG A 25 -14.201 -1.647 9.979 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.564 -0.077 8.601 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -13.301 -0.830 7.201 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -15.586 -0.226 8.125 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -14.800 0.605 9.452 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -13.548 1.529 7.028 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -15.279 1.571 6.756 1.00 0.00 H new ATOM 0 HE ARG A 25 -15.501 3.284 8.437 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -13.999 2.117 10.687 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.544 3.114 10.773 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.927 4.390 7.539 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.942 4.390 9.006 1.00 0.00 H new TER 391 ARG A 25