USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 157 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 LYS NZ :NH3+ -125:sc= 0.0664 (180deg=0) USER MOD Set 1.2: A 17 GLN : amide:sc= 0.0649 K(o=0.13,f=-0.65) USER MOD Single : A 1 CYS N :NH3+ 142:sc= 0.0599 (180deg=0) 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 6 MET CE :methyl -179:sc= 0 (180deg=-0.000347) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.239 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -2.82 K(o=-2.8,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 6.457 3.275 3.507 1.00 0.00 N ATOM 2 CA CYS A 1 5.415 2.297 3.932 1.00 0.00 C ATOM 3 C CYS A 1 6.024 0.994 4.487 1.00 0.00 C ATOM 4 O CYS A 1 7.224 0.864 4.634 1.00 0.00 O ATOM 5 CB CYS A 1 4.523 1.950 2.741 1.00 0.00 C ATOM 6 SG CYS A 1 3.601 3.295 1.953 1.00 0.00 S ATOM 0 H1 CYS A 1 6.144 3.762 2.643 1.00 0.00 H new ATOM 0 H2 CYS A 1 6.607 3.973 4.263 1.00 0.00 H new ATOM 0 H3 CYS A 1 7.348 2.773 3.318 1.00 0.00 H new ATOM 0 HA CYS A 1 4.838 2.768 4.728 1.00 0.00 H new ATOM 0 HB2 CYS A 1 5.148 1.482 1.980 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.804 1.199 3.069 1.00 0.00 H new ATOM 13 N SER A 2 5.140 0.072 4.778 1.00 0.00 N ATOM 14 CA SER A 2 5.497 -1.272 5.323 1.00 0.00 C ATOM 15 C SER A 2 4.713 -2.309 4.498 1.00 0.00 C ATOM 16 O SER A 2 3.505 -2.213 4.396 1.00 0.00 O ATOM 17 CB SER A 2 5.093 -1.321 6.805 1.00 0.00 C ATOM 18 OG SER A 2 5.380 -2.651 7.214 1.00 0.00 O ATOM 0 H SER A 2 4.137 0.206 4.653 1.00 0.00 H new ATOM 0 HA SER A 2 6.565 -1.477 5.256 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.656 -0.596 7.393 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.037 -1.086 6.935 1.00 0.00 H new ATOM 0 HG SER A 2 5.148 -2.760 8.160 1.00 0.00 H new ATOM 24 N CYS A 3 5.416 -3.264 3.938 1.00 0.00 N ATOM 25 CA CYS A 3 4.749 -4.320 3.113 1.00 0.00 C ATOM 26 C CYS A 3 5.013 -5.755 3.592 1.00 0.00 C ATOM 27 O CYS A 3 5.773 -6.494 2.993 1.00 0.00 O ATOM 28 CB CYS A 3 5.208 -4.155 1.653 1.00 0.00 C ATOM 29 SG CYS A 3 4.717 -2.633 0.809 1.00 0.00 S ATOM 0 H CYS A 3 6.429 -3.358 4.018 1.00 0.00 H new ATOM 0 HA CYS A 3 3.673 -4.177 3.213 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.296 -4.220 1.630 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.826 -5.000 1.080 1.00 0.00 H new ATOM 34 N LYS A 4 4.359 -6.100 4.671 1.00 0.00 N ATOM 35 CA LYS A 4 4.507 -7.472 5.254 1.00 0.00 C ATOM 36 C LYS A 4 3.339 -8.304 4.712 1.00 0.00 C ATOM 37 O LYS A 4 2.417 -7.745 4.155 1.00 0.00 O ATOM 38 CB LYS A 4 4.431 -7.411 6.788 1.00 0.00 C ATOM 39 CG LYS A 4 5.692 -6.726 7.351 1.00 0.00 C ATOM 40 CD LYS A 4 5.634 -6.784 8.891 1.00 0.00 C ATOM 41 CE LYS A 4 7.002 -6.413 9.484 1.00 0.00 C ATOM 42 NZ LYS A 4 6.957 -6.532 10.968 1.00 0.00 N ATOM 0 H LYS A 4 3.723 -5.486 5.179 1.00 0.00 H new ATOM 0 HA LYS A 4 5.469 -7.908 4.984 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.541 -6.862 7.095 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.341 -8.418 7.196 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.589 -7.226 6.987 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.744 -5.691 7.013 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.871 -6.099 9.260 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.348 -7.785 9.215 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.774 -7.069 9.081 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.268 -5.395 9.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.885 -6.280 11.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.232 -5.889 11.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.722 -7.510 11.231 1.00 0.00 H new ATOM 56 N ASP A 5 3.413 -9.599 4.906 1.00 0.00 N ATOM 57 CA ASP A 5 2.362 -10.574 4.439 1.00 0.00 C ATOM 58 C ASP A 5 1.579 -10.154 3.163 1.00 0.00 C ATOM 59 O ASP A 5 0.402 -10.418 3.007 1.00 0.00 O ATOM 60 CB ASP A 5 1.399 -10.800 5.639 1.00 0.00 C ATOM 61 CG ASP A 5 0.833 -9.459 6.156 1.00 0.00 C ATOM 62 OD1 ASP A 5 0.014 -8.888 5.453 1.00 0.00 O ATOM 63 OD2 ASP A 5 1.262 -9.081 7.235 1.00 0.00 O ATOM 0 H ASP A 5 4.193 -10.043 5.390 1.00 0.00 H new ATOM 0 HA ASP A 5 2.867 -11.489 4.130 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.580 -11.451 5.334 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.929 -11.309 6.444 1.00 0.00 H new ATOM 68 N MET A 6 2.310 -9.502 2.293 1.00 0.00 N ATOM 69 CA MET A 6 1.797 -8.993 0.984 1.00 0.00 C ATOM 70 C MET A 6 2.902 -9.177 -0.069 1.00 0.00 C ATOM 71 O MET A 6 3.928 -9.775 0.192 1.00 0.00 O ATOM 72 CB MET A 6 1.426 -7.472 1.099 1.00 0.00 C ATOM 73 CG MET A 6 0.104 -7.256 1.859 1.00 0.00 C ATOM 74 SD MET A 6 0.137 -6.429 3.471 1.00 0.00 S ATOM 75 CE MET A 6 -0.138 -4.715 2.952 1.00 0.00 C ATOM 0 H MET A 6 3.296 -9.292 2.449 1.00 0.00 H new ATOM 0 HA MET A 6 0.902 -9.545 0.698 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.229 -6.941 1.610 1.00 0.00 H new ATOM 0 HB3 MET A 6 1.345 -7.042 0.101 1.00 0.00 H new ATOM 0 HG2 MET A 6 -0.558 -6.683 1.210 1.00 0.00 H new ATOM 0 HG3 MET A 6 -0.356 -8.234 2.001 1.00 0.00 H new ATOM 0 HE1 MET A 6 -0.129 -4.064 3.826 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.652 -4.411 2.265 1.00 0.00 H new ATOM 0 HE3 MET A 6 -1.103 -4.637 2.452 1.00 0.00 H new ATOM 85 N THR A 7 2.638 -8.644 -1.234 1.00 0.00 N ATOM 86 CA THR A 7 3.588 -8.707 -2.386 1.00 0.00 C ATOM 87 C THR A 7 4.024 -7.236 -2.587 1.00 0.00 C ATOM 88 O THR A 7 4.292 -6.568 -1.603 1.00 0.00 O ATOM 89 CB THR A 7 2.799 -9.324 -3.594 1.00 0.00 C ATOM 90 OG1 THR A 7 3.650 -9.296 -4.734 1.00 0.00 O ATOM 91 CG2 THR A 7 1.548 -8.511 -3.962 1.00 0.00 C ATOM 0 H THR A 7 1.770 -8.149 -1.441 1.00 0.00 H new ATOM 0 HA THR A 7 4.474 -9.327 -2.253 1.00 0.00 H new ATOM 0 HB THR A 7 2.493 -10.329 -3.305 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.179 -9.679 -5.503 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.042 -8.984 -4.804 1.00 0.00 H new ATOM 0 HG22 THR A 7 0.873 -8.474 -3.107 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.841 -7.498 -4.237 1.00 0.00 H new ATOM 99 N ASP A 8 4.097 -6.756 -3.800 1.00 0.00 N ATOM 100 CA ASP A 8 4.515 -5.338 -4.038 1.00 0.00 C ATOM 101 C ASP A 8 3.385 -4.467 -4.592 1.00 0.00 C ATOM 102 O ASP A 8 2.919 -3.589 -3.890 1.00 0.00 O ATOM 103 CB ASP A 8 5.707 -5.368 -5.002 1.00 0.00 C ATOM 104 CG ASP A 8 6.931 -6.088 -4.386 1.00 0.00 C ATOM 105 OD1 ASP A 8 6.939 -6.335 -3.186 1.00 0.00 O ATOM 106 OD2 ASP A 8 7.817 -6.350 -5.184 1.00 0.00 O ATOM 0 H ASP A 8 3.884 -7.287 -4.644 1.00 0.00 H new ATOM 0 HA ASP A 8 4.790 -4.883 -3.086 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.416 -5.872 -5.924 1.00 0.00 H new ATOM 0 HB3 ASP A 8 5.983 -4.348 -5.270 1.00 0.00 H new ATOM 111 N LYS A 9 2.966 -4.718 -5.808 1.00 0.00 N ATOM 112 CA LYS A 9 1.868 -3.911 -6.430 1.00 0.00 C ATOM 113 C LYS A 9 0.703 -3.732 -5.436 1.00 0.00 C ATOM 114 O LYS A 9 0.388 -2.622 -5.060 1.00 0.00 O ATOM 115 CB LYS A 9 1.404 -4.634 -7.715 1.00 0.00 C ATOM 116 CG LYS A 9 0.855 -3.589 -8.744 1.00 0.00 C ATOM 117 CD LYS A 9 -0.421 -2.868 -8.235 1.00 0.00 C ATOM 118 CE LYS A 9 -0.790 -1.702 -9.162 1.00 0.00 C ATOM 119 NZ LYS A 9 -2.023 -1.036 -8.646 1.00 0.00 N ATOM 0 H LYS A 9 3.342 -5.456 -6.404 1.00 0.00 H new ATOM 0 HA LYS A 9 2.229 -2.915 -6.686 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.236 -5.186 -8.153 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.629 -5.362 -7.474 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.628 -2.849 -8.953 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.633 -4.092 -9.685 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.249 -3.575 -8.184 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.256 -2.497 -7.223 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.031 -0.987 -9.211 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.956 -2.066 -10.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.744 -1.011 -9.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.390 -1.568 -7.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.796 -0.065 -8.352 1.00 0.00 H new ATOM 133 N GLU A 10 0.095 -4.824 -5.039 1.00 0.00 N ATOM 134 CA GLU A 10 -1.047 -4.749 -4.070 1.00 0.00 C ATOM 135 C GLU A 10 -0.716 -3.835 -2.875 1.00 0.00 C ATOM 136 O GLU A 10 -1.396 -2.849 -2.675 1.00 0.00 O ATOM 137 CB GLU A 10 -1.381 -6.167 -3.570 1.00 0.00 C ATOM 138 CG GLU A 10 -1.918 -7.003 -4.751 1.00 0.00 C ATOM 139 CD GLU A 10 -2.431 -8.375 -4.263 1.00 0.00 C ATOM 140 OE1 GLU A 10 -1.671 -9.043 -3.580 1.00 0.00 O ATOM 141 OE2 GLU A 10 -3.561 -8.686 -4.604 1.00 0.00 O ATOM 0 H GLU A 10 0.340 -5.766 -5.344 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.908 -4.322 -4.585 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.492 -6.637 -3.150 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.124 -6.120 -2.774 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.725 -6.464 -5.247 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.129 -7.146 -5.489 1.00 0.00 H new ATOM 148 N CYS A 11 0.306 -4.177 -2.118 1.00 0.00 N ATOM 149 CA CYS A 11 0.702 -3.339 -0.932 1.00 0.00 C ATOM 150 C CYS A 11 0.632 -1.841 -1.265 1.00 0.00 C ATOM 151 O CYS A 11 0.012 -1.064 -0.565 1.00 0.00 O ATOM 152 CB CYS A 11 2.130 -3.671 -0.484 1.00 0.00 C ATOM 153 SG CYS A 11 2.705 -2.721 0.946 1.00 0.00 S ATOM 0 H CYS A 11 0.885 -5.003 -2.271 1.00 0.00 H new ATOM 0 HA CYS A 11 0.000 -3.566 -0.129 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.185 -4.733 -0.245 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.809 -3.496 -1.318 1.00 0.00 H new ATOM 158 N LEU A 12 1.285 -1.478 -2.344 1.00 0.00 N ATOM 159 CA LEU A 12 1.288 -0.050 -2.777 1.00 0.00 C ATOM 160 C LEU A 12 -0.146 0.442 -2.921 1.00 0.00 C ATOM 161 O LEU A 12 -0.524 1.421 -2.314 1.00 0.00 O ATOM 162 CB LEU A 12 1.993 0.083 -4.106 1.00 0.00 C ATOM 163 CG LEU A 12 3.500 -0.295 -4.039 1.00 0.00 C ATOM 164 CD1 LEU A 12 4.224 0.736 -4.894 1.00 0.00 C ATOM 165 CD2 LEU A 12 4.114 -0.237 -2.625 1.00 0.00 C ATOM 0 H LEU A 12 1.815 -2.112 -2.942 1.00 0.00 H new ATOM 0 HA LEU A 12 1.809 0.547 -2.029 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.497 -0.554 -4.839 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.898 1.110 -4.460 1.00 0.00 H new ATOM 0 HG LEU A 12 3.603 -1.327 -4.375 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.294 0.526 -4.889 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.849 0.688 -5.917 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.048 1.733 -4.489 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.167 -0.516 -2.674 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.024 0.775 -2.231 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.585 -0.930 -1.970 1.00 0.00 H new ATOM 177 N TYR A 13 -0.889 -0.264 -3.736 1.00 0.00 N ATOM 178 CA TYR A 13 -2.327 0.060 -4.002 1.00 0.00 C ATOM 179 C TYR A 13 -3.075 0.568 -2.746 1.00 0.00 C ATOM 180 O TYR A 13 -4.026 1.313 -2.862 1.00 0.00 O ATOM 181 CB TYR A 13 -3.048 -1.202 -4.553 1.00 0.00 C ATOM 182 CG TYR A 13 -4.406 -0.766 -5.134 1.00 0.00 C ATOM 183 CD1 TYR A 13 -4.447 0.005 -6.280 1.00 0.00 C ATOM 184 CD2 TYR A 13 -5.596 -1.123 -4.527 1.00 0.00 C ATOM 185 CE1 TYR A 13 -5.651 0.419 -6.808 1.00 0.00 C ATOM 186 CE2 TYR A 13 -6.802 -0.710 -5.055 1.00 0.00 C ATOM 187 CZ TYR A 13 -6.838 0.063 -6.198 1.00 0.00 C ATOM 188 OH TYR A 13 -8.046 0.481 -6.722 1.00 0.00 O ATOM 0 H TYR A 13 -0.547 -1.079 -4.245 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.342 0.867 -4.734 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.442 -1.681 -5.322 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.192 -1.935 -3.759 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.525 0.286 -6.767 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.581 -1.729 -3.633 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.666 1.024 -7.702 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.725 -0.994 -4.570 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.779 0.139 -6.168 1.00 0.00 H new ATOM 198 N PHE A 14 -2.607 0.138 -1.596 1.00 0.00 N ATOM 199 CA PHE A 14 -3.207 0.522 -0.272 1.00 0.00 C ATOM 200 C PHE A 14 -2.478 1.696 0.425 1.00 0.00 C ATOM 201 O PHE A 14 -3.104 2.645 0.849 1.00 0.00 O ATOM 202 CB PHE A 14 -3.168 -0.692 0.693 1.00 0.00 C ATOM 203 CG PHE A 14 -3.401 -2.015 -0.054 1.00 0.00 C ATOM 204 CD1 PHE A 14 -4.427 -2.162 -0.969 1.00 0.00 C ATOM 205 CD2 PHE A 14 -2.556 -3.081 0.191 1.00 0.00 C ATOM 206 CE1 PHE A 14 -4.601 -3.360 -1.628 1.00 0.00 C ATOM 207 CE2 PHE A 14 -2.729 -4.277 -0.468 1.00 0.00 C ATOM 208 CZ PHE A 14 -3.751 -4.414 -1.378 1.00 0.00 C ATOM 0 H PHE A 14 -1.804 -0.486 -1.518 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.226 0.840 -0.490 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.203 -0.724 1.200 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.929 -0.570 1.464 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -5.094 -1.336 -1.168 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.753 -2.975 0.906 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.405 -3.472 -2.341 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.064 -5.105 -0.271 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.887 -5.351 -1.898 1.00 0.00 H new ATOM 218 N CYS A 15 -1.175 1.620 0.535 1.00 0.00 N ATOM 219 CA CYS A 15 -0.419 2.730 1.213 1.00 0.00 C ATOM 220 C CYS A 15 0.053 3.825 0.248 1.00 0.00 C ATOM 221 O CYS A 15 -0.023 4.997 0.562 1.00 0.00 O ATOM 222 CB CYS A 15 0.781 2.121 1.936 1.00 0.00 C ATOM 223 SG CYS A 15 1.818 3.252 2.899 1.00 0.00 S ATOM 0 H CYS A 15 -0.603 0.849 0.191 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.099 3.217 1.912 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.414 1.343 2.606 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.412 1.631 1.194 1.00 0.00 H new ATOM 228 N HIS A 16 0.523 3.407 -0.895 1.00 0.00 N ATOM 229 CA HIS A 16 1.019 4.351 -1.943 1.00 0.00 C ATOM 230 C HIS A 16 -0.072 4.817 -2.931 1.00 0.00 C ATOM 231 O HIS A 16 0.137 5.806 -3.609 1.00 0.00 O ATOM 232 CB HIS A 16 2.160 3.660 -2.718 1.00 0.00 C ATOM 233 CG HIS A 16 3.490 3.885 -1.979 1.00 0.00 C ATOM 234 ND1 HIS A 16 4.191 4.962 -2.064 1.00 0.00 N ATOM 235 CD2 HIS A 16 4.212 3.082 -1.112 1.00 0.00 C ATOM 236 CE1 HIS A 16 5.249 4.857 -1.328 1.00 0.00 C ATOM 237 NE2 HIS A 16 5.304 3.702 -0.716 1.00 0.00 N ATOM 0 H HIS A 16 0.586 2.423 -1.155 1.00 0.00 H new ATOM 0 HA HIS A 16 1.365 5.250 -1.433 1.00 0.00 H new ATOM 0 HB2 HIS A 16 1.958 2.593 -2.809 1.00 0.00 H new ATOM 0 HB3 HIS A 16 2.221 4.060 -3.730 1.00 0.00 H new ATOM 0 HD2 HIS A 16 3.921 2.089 -0.804 1.00 0.00 H new ATOM 0 HE1 HIS A 16 5.997 5.630 -1.230 1.00 0.00 H new ATOM 0 HE2 HIS A 16 6.025 3.361 -0.080 1.00 0.00 H new ATOM 245 N GLN A 17 -1.192 4.126 -3.002 1.00 0.00 N ATOM 246 CA GLN A 17 -2.279 4.535 -3.953 1.00 0.00 C ATOM 247 C GLN A 17 -3.694 4.754 -3.353 1.00 0.00 C ATOM 248 O GLN A 17 -4.671 4.350 -3.957 1.00 0.00 O ATOM 249 CB GLN A 17 -2.313 3.447 -5.056 1.00 0.00 C ATOM 250 CG GLN A 17 -2.742 4.030 -6.414 1.00 0.00 C ATOM 251 CD GLN A 17 -2.846 2.910 -7.468 1.00 0.00 C ATOM 252 OE1 GLN A 17 -1.983 2.065 -7.610 1.00 0.00 O ATOM 253 NE2 GLN A 17 -3.896 2.866 -8.240 1.00 0.00 N ATOM 0 H GLN A 17 -1.398 3.298 -2.443 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.029 5.530 -4.321 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -1.327 2.992 -5.150 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -3.003 2.655 -4.765 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -3.703 4.535 -6.314 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -2.021 4.780 -6.740 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.633 3.564 -8.139 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -3.981 2.133 -8.945 1.00 0.00 H new ATOM 262 N ASP A 18 -3.791 5.376 -2.200 1.00 0.00 N ATOM 263 CA ASP A 18 -5.141 5.622 -1.577 1.00 0.00 C ATOM 264 C ASP A 18 -5.473 7.111 -1.358 1.00 0.00 C ATOM 265 O ASP A 18 -6.161 7.679 -2.183 1.00 0.00 O ATOM 266 CB ASP A 18 -5.219 4.882 -0.226 1.00 0.00 C ATOM 267 CG ASP A 18 -5.585 3.384 -0.367 1.00 0.00 C ATOM 268 OD1 ASP A 18 -5.680 2.892 -1.480 1.00 0.00 O ATOM 269 OD2 ASP A 18 -5.760 2.795 0.687 1.00 0.00 O ATOM 0 H ASP A 18 -2.998 5.725 -1.662 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.878 5.244 -2.285 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.259 4.968 0.283 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.960 5.372 0.406 1.00 0.00 H new ATOM 274 N VAL A 19 -4.998 7.715 -0.290 1.00 0.00 N ATOM 275 CA VAL A 19 -5.306 9.167 -0.048 1.00 0.00 C ATOM 276 C VAL A 19 -4.005 9.977 0.005 1.00 0.00 C ATOM 277 O VAL A 19 -2.946 9.450 0.293 1.00 0.00 O ATOM 278 CB VAL A 19 -6.072 9.317 1.289 1.00 0.00 C ATOM 279 CG1 VAL A 19 -6.581 10.772 1.479 1.00 0.00 C ATOM 280 CG2 VAL A 19 -7.279 8.360 1.337 1.00 0.00 C ATOM 0 H VAL A 19 -4.415 7.271 0.419 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.924 9.543 -0.863 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.376 9.070 2.091 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.116 10.850 2.426 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -5.733 11.456 1.484 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -7.253 11.032 0.661 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.803 8.482 2.285 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -7.958 8.589 0.515 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.931 7.331 1.245 1.00 0.00 H new ATOM 290 N ILE A 20 -4.154 11.248 -0.276 1.00 0.00 N ATOM 291 CA ILE A 20 -3.000 12.199 -0.275 1.00 0.00 C ATOM 292 C ILE A 20 -3.358 13.385 0.633 1.00 0.00 C ATOM 293 O ILE A 20 -4.344 14.067 0.426 1.00 0.00 O ATOM 294 CB ILE A 20 -2.736 12.673 -1.712 1.00 0.00 C ATOM 295 CG1 ILE A 20 -2.473 11.417 -2.604 1.00 0.00 C ATOM 296 CG2 ILE A 20 -1.493 13.602 -1.704 1.00 0.00 C ATOM 297 CD1 ILE A 20 -2.226 11.811 -4.074 1.00 0.00 C ATOM 0 H ILE A 20 -5.049 11.676 -0.512 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.097 11.717 0.099 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.590 13.223 -2.108 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.610 10.872 -2.222 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.327 10.742 -2.545 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.291 13.948 -2.718 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.684 14.460 -1.059 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.630 13.052 -1.330 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.047 10.914 -4.666 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.100 12.333 -4.463 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.356 12.465 -4.134 1.00 0.00 H new ATOM 309 N TRP A 21 -2.524 13.572 1.619 1.00 0.00 N ATOM 310 CA TRP A 21 -2.693 14.669 2.621 1.00 0.00 C ATOM 311 C TRP A 21 -1.351 15.067 3.278 1.00 0.00 C ATOM 312 O TRP A 21 -1.224 14.987 4.490 1.00 0.00 O ATOM 313 CB TRP A 21 -3.783 14.175 3.662 1.00 0.00 C ATOM 314 CG TRP A 21 -3.842 12.634 3.847 1.00 0.00 C ATOM 315 CD1 TRP A 21 -5.016 11.995 4.112 1.00 0.00 C ATOM 316 CD2 TRP A 21 -2.846 11.703 3.780 1.00 0.00 C ATOM 317 NE1 TRP A 21 -4.673 10.726 4.190 1.00 0.00 N ATOM 318 CE2 TRP A 21 -3.396 10.441 4.006 1.00 0.00 C ATOM 319 CE3 TRP A 21 -1.471 11.791 3.546 1.00 0.00 C ATOM 320 CZ2 TRP A 21 -2.597 9.298 3.994 1.00 0.00 C ATOM 321 CZ3 TRP A 21 -0.672 10.656 3.532 1.00 0.00 C ATOM 322 CH2 TRP A 21 -1.233 9.408 3.755 1.00 0.00 C ATOM 323 OXT TRP A 21 -0.500 15.441 2.490 1.00 0.00 O ATOM 0 H TRP A 21 -1.702 12.989 1.778 1.00 0.00 H new ATOM 0 HA TRP A 21 -3.035 15.586 2.142 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.581 14.637 4.628 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.762 14.528 3.339 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.998 12.428 4.230 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -5.360 9.998 4.383 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -1.023 12.758 3.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -3.038 8.328 4.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 0.388 10.745 3.347 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -0.612 8.525 3.743 1.00 0.00 H new TER 334 TRP A 21