USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 171 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 1 PHE N :NH3+ 165:sc= 0 (180deg=0) USER MOD Set 1.2: A 5 CYS SG : rot 155:sc= -0.173 USER MOD Set 1.3: A 10 CYS SG : rot 87:sc= -0.596 USER MOD Set 1.4: A 19 HIS : no HE2:sc= -3.49 K(o=-12,f=-13) USER MOD Set 1.5: A 22 HIS : no HE2:sc= -1.46 K(o=-12,f=-17) USER MOD Set 1.6: A 23 CYS SG : rot 87:sc= -6.19! USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 33:sc= 0.475 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.0457 X(o=-0.046,f=-0.16) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -1.820 1.665 4.619 1.00 0.00 N ATOM 2 CA PHE A 1 -2.570 0.455 5.047 1.00 0.00 C ATOM 3 C PHE A 1 -3.075 -0.335 3.844 1.00 0.00 C ATOM 4 O PHE A 1 -3.927 0.137 3.091 1.00 0.00 O ATOM 5 CB PHE A 1 -3.746 0.894 5.921 1.00 0.00 C ATOM 6 CG PHE A 1 -3.442 0.871 7.393 1.00 0.00 C ATOM 7 CD1 PHE A 1 -3.467 -0.321 8.099 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.131 2.040 8.068 1.00 0.00 C ATOM 9 CE1 PHE A 1 -3.189 -0.346 9.452 1.00 0.00 C ATOM 10 CE2 PHE A 1 -2.852 2.022 9.421 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.881 0.826 10.114 1.00 0.00 C ATOM 0 H1 PHE A 1 -1.709 2.309 5.428 1.00 0.00 H new ATOM 0 H2 PHE A 1 -0.882 1.386 4.268 1.00 0.00 H new ATOM 0 H3 PHE A 1 -2.344 2.148 3.861 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.904 -0.197 5.612 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.044 1.903 5.635 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -4.598 0.243 5.724 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -3.706 -1.241 7.586 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -3.106 2.976 7.530 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -3.213 -1.281 9.991 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -2.612 2.940 9.936 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.663 0.808 11.172 1.00 0.00 H new ATOM 23 N VAL A 2 -2.543 -1.541 3.668 1.00 0.00 N ATOM 24 CA VAL A 2 -2.940 -2.396 2.557 1.00 0.00 C ATOM 25 C VAL A 2 -4.432 -2.709 2.610 1.00 0.00 C ATOM 26 O VAL A 2 -5.075 -2.900 1.578 1.00 0.00 O ATOM 27 CB VAL A 2 -2.145 -3.718 2.554 1.00 0.00 C ATOM 28 CG1 VAL A 2 -2.409 -4.506 3.828 1.00 0.00 C ATOM 29 CG2 VAL A 2 -2.485 -4.545 1.324 1.00 0.00 C ATOM 0 H VAL A 2 -1.836 -1.947 4.281 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.721 -1.848 1.641 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.082 -3.479 2.518 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.839 -5.435 3.806 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.105 -3.914 4.691 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.472 -4.735 3.901 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.914 -5.473 1.341 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.551 -4.774 1.323 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.234 -3.981 0.426 1.00 0.00 H new ATOM 39 N SER A 3 -4.977 -2.761 3.822 1.00 0.00 N ATOM 40 CA SER A 3 -6.393 -3.050 4.011 1.00 0.00 C ATOM 41 C SER A 3 -7.264 -1.984 3.353 1.00 0.00 C ATOM 42 O SER A 3 -8.385 -2.259 2.928 1.00 0.00 O ATOM 43 CB SER A 3 -6.721 -3.141 5.503 1.00 0.00 C ATOM 44 OG SER A 3 -7.838 -3.983 5.729 1.00 0.00 O ATOM 0 H SER A 3 -4.459 -2.607 4.687 1.00 0.00 H new ATOM 0 HA SER A 3 -6.606 -4.008 3.537 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.857 -3.524 6.046 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.927 -2.145 5.895 1.00 0.00 H new ATOM 0 HG SER A 3 -8.026 -4.026 6.690 1.00 0.00 H new ATOM 50 N THR A 4 -6.740 -0.764 3.272 1.00 0.00 N ATOM 51 CA THR A 4 -7.473 0.343 2.667 1.00 0.00 C ATOM 52 C THR A 4 -7.010 0.602 1.233 1.00 0.00 C ATOM 53 O THR A 4 -7.354 1.623 0.640 1.00 0.00 O ATOM 54 CB THR A 4 -7.304 1.610 3.504 1.00 0.00 C ATOM 55 OG1 THR A 4 -6.037 1.627 4.138 1.00 0.00 O ATOM 56 CG2 THR A 4 -8.358 1.762 4.580 1.00 0.00 C ATOM 0 H THR A 4 -5.812 -0.518 3.617 1.00 0.00 H new ATOM 0 HA THR A 4 -8.527 0.067 2.639 1.00 0.00 H new ATOM 0 HB THR A 4 -7.405 2.436 2.800 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.377 1.186 3.563 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.179 2.682 5.137 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.345 1.803 4.119 1.00 0.00 H new ATOM 0 HG23 THR A 4 -8.309 0.911 5.260 1.00 0.00 H new ATOM 64 N CYS A 5 -6.232 -0.326 0.680 1.00 0.00 N ATOM 65 CA CYS A 5 -5.732 -0.185 -0.683 1.00 0.00 C ATOM 66 C CYS A 5 -6.881 -0.220 -1.686 1.00 0.00 C ATOM 67 O CYS A 5 -7.931 -0.806 -1.422 1.00 0.00 O ATOM 68 CB CYS A 5 -4.726 -1.293 -1.000 1.00 0.00 C ATOM 69 SG CYS A 5 -3.885 -1.097 -2.604 1.00 0.00 S ATOM 0 H CYS A 5 -5.936 -1.180 1.153 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.231 0.780 -0.763 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.976 -1.325 -0.210 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.243 -2.253 -0.988 1.00 0.00 H new ATOM 0 HG CYS A 5 -2.740 -1.712 -2.572 1.00 0.00 H new ATOM 74 N TYR A 6 -6.676 0.411 -2.838 1.00 0.00 N ATOM 75 CA TYR A 6 -7.696 0.453 -3.879 1.00 0.00 C ATOM 76 C TYR A 6 -7.237 -0.298 -5.126 1.00 0.00 C ATOM 77 O TYR A 6 -7.997 -1.065 -5.714 1.00 0.00 O ATOM 78 CB TYR A 6 -8.033 1.901 -4.236 1.00 0.00 C ATOM 79 CG TYR A 6 -6.815 2.777 -4.428 1.00 0.00 C ATOM 80 CD1 TYR A 6 -6.213 2.900 -5.674 1.00 0.00 C ATOM 81 CD2 TYR A 6 -6.268 3.481 -3.362 1.00 0.00 C ATOM 82 CE1 TYR A 6 -5.101 3.700 -5.853 1.00 0.00 C ATOM 83 CE2 TYR A 6 -5.156 4.282 -3.533 1.00 0.00 C ATOM 84 CZ TYR A 6 -4.575 4.388 -4.780 1.00 0.00 C ATOM 85 OH TYR A 6 -3.468 5.185 -4.954 1.00 0.00 O ATOM 0 H TYR A 6 -5.813 0.900 -3.074 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.591 -0.036 -3.493 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -8.626 1.912 -5.151 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -8.655 2.325 -3.448 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -6.621 2.361 -6.517 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -6.720 3.400 -2.384 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.646 3.786 -6.829 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.743 4.823 -2.694 1.00 0.00 H new ATOM 0 HH TYR A 6 -3.226 5.600 -4.100 1.00 0.00 H new ATOM 95 N LEU A 7 -5.990 -0.069 -5.523 1.00 0.00 N ATOM 96 CA LEU A 7 -5.431 -0.723 -6.700 1.00 0.00 C ATOM 97 C LEU A 7 -5.102 -2.186 -6.407 1.00 0.00 C ATOM 98 O LEU A 7 -4.735 -2.535 -5.285 1.00 0.00 O ATOM 99 CB LEU A 7 -4.175 0.012 -7.172 1.00 0.00 C ATOM 100 CG LEU A 7 -3.091 0.193 -6.104 1.00 0.00 C ATOM 101 CD1 LEU A 7 -1.978 -0.827 -6.292 1.00 0.00 C ATOM 102 CD2 LEU A 7 -2.530 1.609 -6.146 1.00 0.00 C ATOM 0 H LEU A 7 -5.347 0.564 -5.047 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.179 -0.690 -7.492 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.748 -0.534 -8.013 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.465 0.995 -7.544 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.544 0.031 -5.126 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.218 -0.682 -5.524 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.389 -1.833 -6.210 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.528 -0.698 -7.276 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.762 1.719 -5.381 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.095 1.799 -7.127 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.332 2.324 -5.960 1.00 0.00 H new ATOM 114 N PRO A 8 -5.231 -3.063 -7.418 1.00 0.00 N ATOM 115 CA PRO A 8 -4.946 -4.493 -7.264 1.00 0.00 C ATOM 116 C PRO A 8 -3.457 -4.774 -7.096 1.00 0.00 C ATOM 117 O PRO A 8 -2.663 -3.858 -6.880 1.00 0.00 O ATOM 118 CB PRO A 8 -5.460 -5.102 -8.570 1.00 0.00 C ATOM 119 CG PRO A 8 -5.384 -3.991 -9.559 1.00 0.00 C ATOM 120 CD PRO A 8 -5.664 -2.731 -8.789 1.00 0.00 C ATOM 0 HA PRO A 8 -5.416 -4.906 -6.371 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.849 -5.950 -8.879 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.481 -5.467 -8.462 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.400 -3.952 -10.027 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.112 -4.130 -10.358 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.109 -1.883 -9.191 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.721 -2.466 -8.823 1.00 0.00 H new ATOM 128 N LYS A 9 -3.083 -6.045 -7.195 1.00 0.00 N ATOM 129 CA LYS A 9 -1.688 -6.447 -7.054 1.00 0.00 C ATOM 130 C LYS A 9 -1.144 -6.049 -5.686 1.00 0.00 C ATOM 131 O LYS A 9 0.043 -5.754 -5.540 1.00 0.00 O ATOM 132 CB LYS A 9 -0.840 -5.813 -8.158 1.00 0.00 C ATOM 133 CG LYS A 9 -0.740 -6.664 -9.413 1.00 0.00 C ATOM 134 CD LYS A 9 -2.054 -6.687 -10.176 1.00 0.00 C ATOM 135 CE LYS A 9 -2.326 -8.056 -10.777 1.00 0.00 C ATOM 136 NZ LYS A 9 -3.157 -7.967 -12.010 1.00 0.00 N ATOM 0 H LYS A 9 -3.727 -6.816 -7.373 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.636 -7.532 -7.144 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.265 -4.844 -8.419 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.163 -5.628 -7.773 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.049 -6.274 -10.056 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.457 -7.681 -9.143 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.870 -6.414 -9.506 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.029 -5.939 -10.969 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.380 -8.544 -11.011 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.833 -8.681 -10.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.320 -8.922 -12.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.070 -7.525 -11.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.662 -7.392 -12.721 1.00 0.00 H new ATOM 150 N CYS A 10 -2.018 -6.043 -4.686 1.00 0.00 N ATOM 151 CA CYS A 10 -1.626 -5.681 -3.329 1.00 0.00 C ATOM 152 C CYS A 10 -2.215 -6.657 -2.314 1.00 0.00 C ATOM 153 O CYS A 10 -3.158 -7.388 -2.616 1.00 0.00 O ATOM 154 CB CYS A 10 -2.076 -4.253 -3.010 1.00 0.00 C ATOM 155 SG CYS A 10 -0.705 -3.082 -2.750 1.00 0.00 S ATOM 0 H CYS A 10 -3.003 -6.285 -4.790 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.539 -5.733 -3.263 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.700 -3.889 -3.826 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.699 -4.271 -2.116 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.338 -2.583 -3.893 1.00 0.00 H new ATOM 160 N ALA A 11 -1.652 -6.661 -1.110 1.00 0.00 N ATOM 161 CA ALA A 11 -2.122 -7.546 -0.051 1.00 0.00 C ATOM 162 C ALA A 11 -1.979 -9.009 -0.454 1.00 0.00 C ATOM 163 O ALA A 11 -2.945 -9.644 -0.877 1.00 0.00 O ATOM 164 CB ALA A 11 -3.570 -7.231 0.297 1.00 0.00 C ATOM 0 H ALA A 11 -0.871 -6.062 -0.844 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.503 -7.377 0.830 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.908 -7.899 1.089 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.646 -6.198 0.637 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.195 -7.370 -0.585 1.00 0.00 H new ATOM 170 N ALA A 12 -0.768 -9.539 -0.320 1.00 0.00 N ATOM 171 CA ALA A 12 -0.497 -10.928 -0.670 1.00 0.00 C ATOM 172 C ALA A 12 -0.237 -11.767 0.577 1.00 0.00 C ATOM 173 O ALA A 12 -0.544 -12.959 0.609 1.00 0.00 O ATOM 174 CB ALA A 12 0.687 -11.011 -1.621 1.00 0.00 C ATOM 0 H ALA A 12 0.042 -9.027 0.029 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.378 -11.330 -1.169 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.878 -12.054 -1.874 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.464 -10.452 -2.530 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.569 -10.586 -1.142 1.00 0.00 H new ATOM 180 N ALA A 13 0.331 -11.138 1.599 1.00 0.00 N ATOM 181 CA ALA A 13 0.632 -11.826 2.848 1.00 0.00 C ATOM 182 C ALA A 13 0.313 -10.945 4.051 1.00 0.00 C ATOM 183 O ALA A 13 0.963 -11.038 5.092 1.00 0.00 O ATOM 184 CB ALA A 13 2.092 -12.252 2.877 1.00 0.00 C ATOM 0 H ALA A 13 0.592 -10.152 1.587 1.00 0.00 H new ATOM 0 HA ALA A 13 0.004 -12.715 2.905 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.303 -12.765 3.816 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.291 -12.925 2.043 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.730 -11.372 2.793 1.00 0.00 H new ATOM 190 N ALA A 14 -0.692 -10.088 3.901 1.00 0.00 N ATOM 191 CA ALA A 14 -1.098 -9.190 4.974 1.00 0.00 C ATOM 192 C ALA A 14 0.049 -8.275 5.389 1.00 0.00 C ATOM 193 O ALA A 14 0.147 -7.873 6.549 1.00 0.00 O ATOM 194 CB ALA A 14 -1.599 -9.988 6.168 1.00 0.00 C ATOM 0 H ALA A 14 -1.240 -9.997 3.046 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.910 -8.564 4.603 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.899 -9.305 6.962 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.454 -10.593 5.868 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.803 -10.639 6.531 1.00 0.00 H new ATOM 200 N ASN A 15 0.914 -7.950 4.435 1.00 0.00 N ATOM 201 CA ASN A 15 2.056 -7.083 4.702 1.00 0.00 C ATOM 202 C ASN A 15 1.751 -5.643 4.303 1.00 0.00 C ATOM 203 O ASN A 15 1.427 -5.364 3.149 1.00 0.00 O ATOM 204 CB ASN A 15 3.290 -7.582 3.949 1.00 0.00 C ATOM 205 CG ASN A 15 4.569 -7.392 4.743 1.00 0.00 C ATOM 206 OD1 ASN A 15 4.665 -7.814 5.894 1.00 0.00 O ATOM 207 ND2 ASN A 15 5.558 -6.755 4.127 1.00 0.00 N ATOM 0 H ASN A 15 0.846 -8.274 3.470 1.00 0.00 H new ATOM 0 HA ASN A 15 2.257 -7.110 5.773 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.166 -8.639 3.713 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.372 -7.052 3.000 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.443 -6.598 4.610 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.433 -6.422 3.171 1.00 0.00 H new ATOM 214 N VAL A 16 1.856 -4.732 5.266 1.00 0.00 N ATOM 215 CA VAL A 16 1.590 -3.321 5.014 1.00 0.00 C ATOM 216 C VAL A 16 2.692 -2.699 4.162 1.00 0.00 C ATOM 217 O VAL A 16 2.420 -1.894 3.271 1.00 0.00 O ATOM 218 CB VAL A 16 1.459 -2.530 6.331 1.00 0.00 C ATOM 219 CG1 VAL A 16 2.754 -2.594 7.128 1.00 0.00 C ATOM 220 CG2 VAL A 16 1.064 -1.088 6.054 1.00 0.00 C ATOM 0 H VAL A 16 2.123 -4.946 6.227 1.00 0.00 H new ATOM 0 HA VAL A 16 0.645 -3.267 4.474 1.00 0.00 H new ATOM 0 HB VAL A 16 0.671 -2.988 6.929 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.640 -2.029 8.053 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.986 -3.633 7.363 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.565 -2.166 6.539 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.977 -0.547 6.996 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.825 -0.615 5.433 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.107 -1.067 5.534 1.00 0.00 H new ATOM 230 N ALA A 17 3.935 -3.076 4.441 1.00 0.00 N ATOM 231 CA ALA A 17 5.076 -2.554 3.698 1.00 0.00 C ATOM 232 C ALA A 17 4.943 -2.859 2.210 1.00 0.00 C ATOM 233 O ALA A 17 5.168 -1.992 1.366 1.00 0.00 O ATOM 234 CB ALA A 17 6.372 -3.131 4.245 1.00 0.00 C ATOM 0 H ALA A 17 4.178 -3.741 5.176 1.00 0.00 H new ATOM 0 HA ALA A 17 5.096 -1.471 3.821 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.215 -2.732 3.680 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.477 -2.858 5.295 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.355 -4.217 4.152 1.00 0.00 H new ATOM 240 N ALA A 18 4.572 -4.096 1.896 1.00 0.00 N ATOM 241 CA ALA A 18 4.404 -4.515 0.509 1.00 0.00 C ATOM 242 C ALA A 18 3.364 -3.656 -0.206 1.00 0.00 C ATOM 243 O ALA A 18 3.325 -3.608 -1.435 1.00 0.00 O ATOM 244 CB ALA A 18 4.009 -5.984 0.448 1.00 0.00 C ATOM 0 H ALA A 18 4.382 -4.826 2.583 1.00 0.00 H new ATOM 0 HA ALA A 18 5.358 -4.382 -0.002 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.887 -6.285 -0.592 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.788 -6.590 0.912 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.070 -6.131 0.981 1.00 0.00 H new ATOM 250 N HIS A 19 2.521 -2.980 0.570 1.00 0.00 N ATOM 251 CA HIS A 19 1.483 -2.124 0.009 1.00 0.00 C ATOM 252 C HIS A 19 2.012 -0.709 -0.222 1.00 0.00 C ATOM 253 O HIS A 19 2.123 -0.257 -1.362 1.00 0.00 O ATOM 254 CB HIS A 19 0.266 -2.102 0.946 1.00 0.00 C ATOM 255 CG HIS A 19 -0.590 -0.875 0.824 1.00 0.00 C ATOM 256 ND1 HIS A 19 -1.230 -0.557 -0.349 1.00 0.00 N ATOM 257 CD2 HIS A 19 -0.876 0.070 1.754 1.00 0.00 C ATOM 258 CE1 HIS A 19 -1.886 0.564 -0.112 1.00 0.00 C ATOM 259 NE2 HIS A 19 -1.703 0.983 1.149 1.00 0.00 N ATOM 0 H HIS A 19 2.537 -3.009 1.589 1.00 0.00 H new ATOM 0 HA HIS A 19 1.179 -2.528 -0.957 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.348 -2.980 0.744 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.614 -2.186 1.975 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.204 -1.080 -1.224 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.521 0.098 2.774 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.493 1.079 -0.842 1.00 0.00 H new ATOM 267 N ILE A 20 2.327 -0.015 0.866 1.00 0.00 N ATOM 268 CA ILE A 20 2.832 1.351 0.786 1.00 0.00 C ATOM 269 C ILE A 20 4.128 1.433 -0.023 1.00 0.00 C ATOM 270 O ILE A 20 4.492 2.503 -0.510 1.00 0.00 O ATOM 271 CB ILE A 20 3.076 1.940 2.190 1.00 0.00 C ATOM 272 CG1 ILE A 20 3.482 3.412 2.091 1.00 0.00 C ATOM 273 CG2 ILE A 20 4.139 1.139 2.928 1.00 0.00 C ATOM 274 CD1 ILE A 20 2.924 4.269 3.205 1.00 0.00 C ATOM 0 H ILE A 20 2.241 -0.377 1.816 1.00 0.00 H new ATOM 0 HA ILE A 20 2.064 1.934 0.278 1.00 0.00 H new ATOM 0 HB ILE A 20 2.146 1.878 2.756 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.570 3.482 2.100 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.145 3.810 1.134 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.298 1.569 3.917 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.809 0.105 3.031 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.072 1.168 2.366 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.252 5.300 3.071 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.835 4.230 3.184 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.282 3.896 4.165 1.00 0.00 H new ATOM 286 N THR A 21 4.822 0.306 -0.160 1.00 0.00 N ATOM 287 CA THR A 21 6.077 0.269 -0.909 1.00 0.00 C ATOM 288 C THR A 21 5.925 0.936 -2.274 1.00 0.00 C ATOM 289 O THR A 21 6.747 1.762 -2.667 1.00 0.00 O ATOM 290 CB THR A 21 6.552 -1.174 -1.088 1.00 0.00 C ATOM 291 OG1 THR A 21 7.744 -1.217 -1.852 1.00 0.00 O ATOM 292 CG2 THR A 21 5.535 -2.058 -1.777 1.00 0.00 C ATOM 0 H THR A 21 4.539 -0.591 0.236 1.00 0.00 H new ATOM 0 HA THR A 21 6.821 0.822 -0.336 1.00 0.00 H new ATOM 0 HB THR A 21 6.714 -1.552 -0.079 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.033 -2.148 -1.955 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.935 -3.067 -1.872 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.618 -2.085 -1.188 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.318 -1.659 -2.768 1.00 0.00 H new ATOM 300 N HIS A 22 4.865 0.573 -2.990 1.00 0.00 N ATOM 301 CA HIS A 22 4.604 1.138 -4.309 1.00 0.00 C ATOM 302 C HIS A 22 3.398 2.072 -4.272 1.00 0.00 C ATOM 303 O HIS A 22 3.317 3.028 -5.042 1.00 0.00 O ATOM 304 CB HIS A 22 4.372 0.023 -5.329 1.00 0.00 C ATOM 305 CG HIS A 22 3.163 -0.812 -5.040 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.229 -2.047 -4.432 1.00 0.00 N ATOM 307 CD2 HIS A 22 1.850 -0.583 -5.280 1.00 0.00 C ATOM 308 CE1 HIS A 22 2.011 -2.543 -4.311 1.00 0.00 C ATOM 309 NE2 HIS A 22 1.156 -1.673 -4.818 1.00 0.00 N ATOM 0 H HIS A 22 4.174 -0.109 -2.679 1.00 0.00 H new ATOM 0 HA HIS A 22 5.478 1.716 -4.609 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.270 0.464 -6.320 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.250 -0.622 -5.356 1.00 0.00 H new ATOM 0 HD1 HIS A 22 4.086 -2.507 -4.123 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.428 0.294 -5.748 1.00 0.00 H new ATOM 0 HE1 HIS A 22 1.757 -3.497 -3.873 1.00 0.00 H new ATOM 318 N CYS A 23 2.463 1.786 -3.371 1.00 0.00 N ATOM 319 CA CYS A 23 1.261 2.601 -3.232 1.00 0.00 C ATOM 320 C CYS A 23 1.557 3.879 -2.455 1.00 0.00 C ATOM 321 O CYS A 23 2.225 3.849 -1.421 1.00 0.00 O ATOM 322 CB CYS A 23 0.160 1.805 -2.528 1.00 0.00 C ATOM 323 SG CYS A 23 -0.679 0.590 -3.595 1.00 0.00 S ATOM 0 H CYS A 23 2.515 0.997 -2.727 1.00 0.00 H new ATOM 0 HA CYS A 23 0.920 2.876 -4.230 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.593 1.284 -1.674 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.582 2.501 -2.135 1.00 0.00 H new ATOM 0 HG CYS A 23 -0.018 -0.529 -3.581 1.00 0.00 H new ATOM 328 N TYR A 24 1.056 5.002 -2.960 1.00 0.00 N ATOM 329 CA TYR A 24 1.267 6.292 -2.313 1.00 0.00 C ATOM 330 C TYR A 24 0.070 7.211 -2.529 1.00 0.00 C ATOM 331 O TYR A 24 -0.602 7.607 -1.576 1.00 0.00 O ATOM 332 CB TYR A 24 2.536 6.954 -2.851 1.00 0.00 C ATOM 333 CG TYR A 24 3.781 6.609 -2.064 1.00 0.00 C ATOM 334 CD1 TYR A 24 3.847 6.845 -0.696 1.00 0.00 C ATOM 335 CD2 TYR A 24 4.887 6.047 -2.687 1.00 0.00 C ATOM 336 CE1 TYR A 24 4.982 6.531 0.027 1.00 0.00 C ATOM 337 CE2 TYR A 24 6.025 5.730 -1.971 1.00 0.00 C ATOM 338 CZ TYR A 24 6.068 5.974 -0.615 1.00 0.00 C ATOM 339 OH TYR A 24 7.200 5.660 0.103 1.00 0.00 O ATOM 0 H TYR A 24 0.501 5.045 -3.815 1.00 0.00 H new ATOM 0 HA TYR A 24 1.381 6.119 -1.243 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.679 6.656 -3.890 1.00 0.00 H new ATOM 0 HB3 TYR A 24 2.401 8.036 -2.846 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.998 7.281 -0.190 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.857 5.854 -3.749 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.018 6.721 1.090 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.877 5.293 -2.471 1.00 0.00 H new ATOM 0 HH TYR A 24 7.872 5.275 -0.498 1.00 0.00 H new