USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 154 hydrogens (2 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 VAL N :NH3+ -162:sc= -0.0449 (180deg=-0.491) USER MOD Single : A 2 GLN : amide:sc= -1.43 X(o=-1.4,f=-1.4) USER MOD Single : A 5 HIS : no HE2:sc= -0.139 K(o=-0.14,f=-0.94) USER MOD Single : A 8 TYR OH : rot 18:sc= 0.946 USER MOD Single : A 12 TYR OH : rot 178:sc=-0.00189 USER MOD Single : A 20 TYR OH : rot -28:sc= 0.951 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.021 -8.333 5.982 1.00 0.00 N ATOM 2 CA VAL A 1 1.911 -8.822 4.595 1.00 0.00 C ATOM 3 C VAL A 1 0.862 -8.018 3.826 1.00 0.00 C ATOM 4 O VAL A 1 1.193 -7.343 2.853 1.00 0.00 O ATOM 5 CB VAL A 1 1.628 -10.337 4.546 1.00 0.00 C ATOM 6 CG1 VAL A 1 1.530 -10.836 3.097 1.00 0.00 C ATOM 7 CG2 VAL A 1 2.733 -11.128 5.259 1.00 0.00 C ATOM 0 H1 VAL A 1 2.918 -8.660 6.395 1.00 0.00 H new ATOM 0 H2 VAL A 1 1.997 -7.293 5.987 1.00 0.00 H new ATOM 0 H3 VAL A 1 1.227 -8.700 6.544 1.00 0.00 H new ATOM 0 HA VAL A 1 2.872 -8.671 4.104 1.00 0.00 H new ATOM 0 HB VAL A 1 0.676 -10.498 5.053 1.00 0.00 H new ATOM 0 HG11 VAL A 1 1.330 -11.907 3.094 1.00 0.00 H new ATOM 0 HG12 VAL A 1 0.721 -10.314 2.586 1.00 0.00 H new ATOM 0 HG13 VAL A 1 2.470 -10.641 2.581 1.00 0.00 H new ATOM 0 HG21 VAL A 1 2.508 -12.193 5.209 1.00 0.00 H new ATOM 0 HG22 VAL A 1 3.689 -10.936 4.773 1.00 0.00 H new ATOM 0 HG23 VAL A 1 2.788 -10.817 6.302 1.00 0.00 H new ATOM 19 N GLN A 2 -0.398 -8.092 4.272 1.00 0.00 N ATOM 20 CA GLN A 2 -1.504 -7.342 3.690 1.00 0.00 C ATOM 21 C GLN A 2 -1.423 -5.864 4.078 1.00 0.00 C ATOM 22 O GLN A 2 -0.611 -5.480 4.920 1.00 0.00 O ATOM 23 CB GLN A 2 -2.844 -7.987 4.086 1.00 0.00 C ATOM 24 CG GLN A 2 -3.188 -7.916 5.584 1.00 0.00 C ATOM 25 CD GLN A 2 -3.644 -6.526 6.033 1.00 0.00 C ATOM 26 OE1 GLN A 2 -4.618 -5.990 5.512 1.00 0.00 O ATOM 27 NE2 GLN A 2 -2.941 -5.935 7.001 1.00 0.00 N ATOM 0 H GLN A 2 -0.675 -8.683 5.056 1.00 0.00 H new ATOM 0 HA GLN A 2 -1.434 -7.380 2.603 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -3.642 -7.503 3.523 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -2.829 -9.034 3.782 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -3.974 -8.638 5.804 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -2.314 -8.210 6.165 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.137 -6.411 7.411 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.207 -5.007 7.331 1.00 0.00 H new ATOM 36 N CYS A 3 -2.283 -5.044 3.467 1.00 0.00 N ATOM 37 CA CYS A 3 -2.358 -3.611 3.712 1.00 0.00 C ATOM 38 C CYS A 3 -3.795 -3.123 3.497 1.00 0.00 C ATOM 39 O CYS A 3 -4.540 -3.736 2.733 1.00 0.00 O ATOM 40 CB CYS A 3 -1.408 -2.882 2.753 1.00 0.00 C ATOM 41 SG CYS A 3 0.200 -2.402 3.430 1.00 0.00 S ATOM 0 H CYS A 3 -2.958 -5.370 2.775 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.064 -3.401 4.740 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.238 -3.522 1.887 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.909 -1.984 2.392 1.00 0.00 H new ATOM 46 N PRO A 4 -4.188 -2.014 4.148 1.00 0.00 N ATOM 47 CA PRO A 4 -5.468 -1.354 3.933 1.00 0.00 C ATOM 48 C PRO A 4 -5.485 -0.619 2.588 1.00 0.00 C ATOM 49 O PRO A 4 -4.440 -0.392 1.982 1.00 0.00 O ATOM 50 CB PRO A 4 -5.610 -0.377 5.103 1.00 0.00 C ATOM 51 CG PRO A 4 -4.160 0.002 5.399 1.00 0.00 C ATOM 52 CD PRO A 4 -3.411 -1.304 5.150 1.00 0.00 C ATOM 0 HA PRO A 4 -6.295 -2.063 3.896 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.209 0.493 4.834 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.091 -0.842 5.963 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.809 0.800 4.745 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.034 0.351 6.424 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.397 -1.114 4.798 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -3.326 -1.888 6.066 1.00 0.00 H new ATOM 60 N HIS A 5 -6.687 -0.251 2.126 1.00 0.00 N ATOM 61 CA HIS A 5 -6.918 0.313 0.800 1.00 0.00 C ATOM 62 C HIS A 5 -6.105 1.585 0.536 1.00 0.00 C ATOM 63 O HIS A 5 -5.634 1.778 -0.582 1.00 0.00 O ATOM 64 CB HIS A 5 -8.415 0.578 0.597 1.00 0.00 C ATOM 65 CG HIS A 5 -8.759 0.944 -0.826 1.00 0.00 C ATOM 66 ND1 HIS A 5 -8.499 2.196 -1.365 1.00 0.00 N ATOM 67 CD2 HIS A 5 -9.306 0.218 -1.858 1.00 0.00 C ATOM 68 CE1 HIS A 5 -8.863 2.162 -2.657 1.00 0.00 C ATOM 69 NE2 HIS A 5 -9.373 0.982 -3.019 1.00 0.00 N ATOM 0 H HIS A 5 -7.540 -0.341 2.678 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.574 -0.426 0.076 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -8.978 -0.310 0.885 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.729 1.384 1.260 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -8.104 2.996 -0.870 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -9.639 -0.806 -1.778 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -8.755 2.999 -3.331 1.00 0.00 H new ATOM 77 N PHE A 6 -5.950 2.454 1.544 1.00 0.00 N ATOM 78 CA PHE A 6 -5.289 3.746 1.384 1.00 0.00 C ATOM 79 C PHE A 6 -3.821 3.625 0.952 1.00 0.00 C ATOM 80 O PHE A 6 -3.265 4.578 0.410 1.00 0.00 O ATOM 81 CB PHE A 6 -5.454 4.593 2.652 1.00 0.00 C ATOM 82 CG PHE A 6 -4.718 4.102 3.886 1.00 0.00 C ATOM 83 CD1 PHE A 6 -3.330 4.308 4.013 1.00 0.00 C ATOM 84 CD2 PHE A 6 -5.433 3.511 4.945 1.00 0.00 C ATOM 85 CE1 PHE A 6 -2.653 3.878 5.167 1.00 0.00 C ATOM 86 CE2 PHE A 6 -4.759 3.102 6.109 1.00 0.00 C ATOM 87 CZ PHE A 6 -3.368 3.278 6.217 1.00 0.00 C ATOM 0 H PHE A 6 -6.281 2.276 2.492 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.786 4.262 0.563 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.118 5.607 2.433 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.516 4.653 2.888 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.784 4.798 3.220 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.501 3.372 4.863 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.584 4.009 5.247 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.310 2.652 6.921 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.850 2.952 7.107 1.00 0.00 H new ATOM 97 N CYS A 7 -3.196 2.462 1.175 1.00 0.00 N ATOM 98 CA CYS A 7 -1.865 2.156 0.671 1.00 0.00 C ATOM 99 C CYS A 7 -1.861 2.094 -0.857 1.00 0.00 C ATOM 100 O CYS A 7 -0.900 2.522 -1.490 1.00 0.00 O ATOM 101 CB CYS A 7 -1.401 0.823 1.263 1.00 0.00 C ATOM 102 SG CYS A 7 -1.142 0.868 3.052 1.00 0.00 S ATOM 0 H CYS A 7 -3.610 1.704 1.717 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.178 2.947 0.971 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.141 0.057 1.032 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.471 0.525 0.778 1.00 0.00 H new ATOM 107 N TYR A 8 -2.942 1.582 -1.454 1.00 0.00 N ATOM 108 CA TYR A 8 -3.035 1.318 -2.880 1.00 0.00 C ATOM 109 C TYR A 8 -3.769 2.489 -3.527 1.00 0.00 C ATOM 110 O TYR A 8 -4.896 2.358 -4.004 1.00 0.00 O ATOM 111 CB TYR A 8 -3.776 -0.005 -3.095 1.00 0.00 C ATOM 112 CG TYR A 8 -3.136 -1.192 -2.403 1.00 0.00 C ATOM 113 CD1 TYR A 8 -2.068 -1.874 -3.015 1.00 0.00 C ATOM 114 CD2 TYR A 8 -3.608 -1.617 -1.148 1.00 0.00 C ATOM 115 CE1 TYR A 8 -1.504 -3.001 -2.393 1.00 0.00 C ATOM 116 CE2 TYR A 8 -3.040 -2.741 -0.524 1.00 0.00 C ATOM 117 CZ TYR A 8 -1.997 -3.441 -1.152 1.00 0.00 C ATOM 118 OH TYR A 8 -1.470 -4.550 -0.557 1.00 0.00 O ATOM 0 H TYR A 8 -3.790 1.337 -0.943 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.049 1.225 -3.336 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.800 0.102 -2.737 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.832 -0.208 -4.164 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.681 -1.531 -3.963 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.409 -1.078 -0.663 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.691 -3.530 -2.869 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.406 -3.066 0.439 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.600 -4.754 -0.959 1.00 0.00 H new ATOM 128 N GLU A 9 -3.094 3.642 -3.523 1.00 0.00 N ATOM 129 CA GLU A 9 -3.569 4.896 -4.084 1.00 0.00 C ATOM 130 C GLU A 9 -2.499 5.462 -5.015 1.00 0.00 C ATOM 131 O GLU A 9 -1.318 5.143 -4.891 1.00 0.00 O ATOM 132 CB GLU A 9 -3.889 5.883 -2.950 1.00 0.00 C ATOM 133 CG GLU A 9 -5.041 5.410 -2.050 1.00 0.00 C ATOM 134 CD GLU A 9 -6.416 5.426 -2.714 1.00 0.00 C ATOM 135 OE1 GLU A 9 -6.528 5.964 -3.837 1.00 0.00 O ATOM 136 OE2 GLU A 9 -7.346 4.900 -2.065 1.00 0.00 O ATOM 0 H GLU A 9 -2.165 3.723 -3.110 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.481 4.729 -4.656 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.997 6.030 -2.341 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.145 6.851 -3.380 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.827 4.396 -1.712 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -5.074 6.042 -1.162 1.00 0.00 H new ATOM 143 N LEU A 10 -2.927 6.303 -5.961 1.00 0.00 N ATOM 144 CA LEU A 10 -2.054 6.902 -6.959 1.00 0.00 C ATOM 145 C LEU A 10 -1.177 7.979 -6.324 1.00 0.00 C ATOM 146 O LEU A 10 0.033 8.003 -6.535 1.00 0.00 O ATOM 147 CB LEU A 10 -2.891 7.517 -8.088 1.00 0.00 C ATOM 148 CG LEU A 10 -3.371 6.500 -9.138 1.00 0.00 C ATOM 149 CD1 LEU A 10 -4.321 5.444 -8.558 1.00 0.00 C ATOM 150 CD2 LEU A 10 -4.085 7.251 -10.267 1.00 0.00 C ATOM 0 H LEU A 10 -3.903 6.587 -6.051 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.412 6.122 -7.370 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.759 8.012 -7.654 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.301 8.286 -8.586 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.491 5.973 -9.507 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.625 4.756 -9.347 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.812 4.890 -7.769 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.202 5.935 -8.145 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.429 6.539 -11.017 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.940 7.792 -9.861 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.394 7.957 -10.728 1.00 0.00 H new ATOM 162 N ASP A 11 -1.813 8.873 -5.560 1.00 0.00 N ATOM 163 CA ASP A 11 -1.190 10.048 -4.966 1.00 0.00 C ATOM 164 C ASP A 11 0.010 9.694 -4.082 1.00 0.00 C ATOM 165 O ASP A 11 0.963 10.469 -4.017 1.00 0.00 O ATOM 166 CB ASP A 11 -2.248 10.836 -4.185 1.00 0.00 C ATOM 167 CG ASP A 11 -1.683 12.143 -3.631 1.00 0.00 C ATOM 168 OD1 ASP A 11 -1.532 13.084 -4.441 1.00 0.00 O ATOM 169 OD2 ASP A 11 -1.412 12.181 -2.411 1.00 0.00 O ATOM 0 H ASP A 11 -2.804 8.792 -5.335 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.794 10.668 -5.770 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.095 11.052 -4.836 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.625 10.225 -3.364 1.00 0.00 H new ATOM 174 N TYR A 12 -0.031 8.538 -3.405 1.00 0.00 N ATOM 175 CA TYR A 12 1.038 8.101 -2.517 1.00 0.00 C ATOM 176 C TYR A 12 0.955 6.596 -2.257 1.00 0.00 C ATOM 177 O TYR A 12 -0.123 6.010 -2.338 1.00 0.00 O ATOM 178 CB TYR A 12 0.985 8.876 -1.191 1.00 0.00 C ATOM 179 CG TYR A 12 -0.178 8.497 -0.293 1.00 0.00 C ATOM 180 CD1 TYR A 12 -1.438 9.097 -0.467 1.00 0.00 C ATOM 181 CD2 TYR A 12 -0.011 7.500 0.685 1.00 0.00 C ATOM 182 CE1 TYR A 12 -2.515 8.728 0.357 1.00 0.00 C ATOM 183 CE2 TYR A 12 -1.085 7.131 1.510 1.00 0.00 C ATOM 184 CZ TYR A 12 -2.333 7.758 1.358 1.00 0.00 C ATOM 185 OH TYR A 12 -3.364 7.428 2.186 1.00 0.00 O ATOM 0 H TYR A 12 -0.811 7.883 -3.463 1.00 0.00 H new ATOM 0 HA TYR A 12 1.989 8.309 -3.007 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.916 8.710 -0.649 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.928 9.942 -1.409 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.578 9.843 -1.235 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.948 7.016 0.802 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.482 9.189 0.221 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.952 6.366 2.261 1.00 0.00 H new ATOM 0 HH TYR A 12 -3.078 6.718 2.798 1.00 0.00 H new ATOM 195 N GLU A 13 2.103 5.993 -1.923 1.00 0.00 N ATOM 196 CA GLU A 13 2.236 4.588 -1.563 1.00 0.00 C ATOM 197 C GLU A 13 3.290 4.467 -0.455 1.00 0.00 C ATOM 198 O GLU A 13 4.403 4.008 -0.698 1.00 0.00 O ATOM 199 CB GLU A 13 2.616 3.764 -2.805 1.00 0.00 C ATOM 200 CG GLU A 13 1.489 3.724 -3.843 1.00 0.00 C ATOM 201 CD GLU A 13 1.736 2.636 -4.882 1.00 0.00 C ATOM 202 OE1 GLU A 13 2.403 2.953 -5.891 1.00 0.00 O ATOM 203 OE2 GLU A 13 1.256 1.505 -4.647 1.00 0.00 O ATOM 0 H GLU A 13 2.992 6.493 -1.897 1.00 0.00 H new ATOM 0 HA GLU A 13 1.290 4.195 -1.190 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.511 4.188 -3.260 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.864 2.747 -2.502 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.537 3.544 -3.344 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.412 4.692 -4.338 1.00 0.00 H new ATOM 210 N LEU A 14 2.933 4.891 0.765 1.00 0.00 N ATOM 211 CA LEU A 14 3.860 5.035 1.888 1.00 0.00 C ATOM 212 C LEU A 14 4.076 3.751 2.699 1.00 0.00 C ATOM 213 O LEU A 14 4.875 3.753 3.633 1.00 0.00 O ATOM 214 CB LEU A 14 3.417 6.214 2.775 1.00 0.00 C ATOM 215 CG LEU A 14 2.061 6.065 3.497 1.00 0.00 C ATOM 216 CD1 LEU A 14 2.129 5.195 4.761 1.00 0.00 C ATOM 217 CD2 LEU A 14 1.579 7.458 3.923 1.00 0.00 C ATOM 0 H LEU A 14 1.974 5.147 1.000 1.00 0.00 H new ATOM 0 HA LEU A 14 4.841 5.249 1.464 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.187 6.382 3.528 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.376 7.110 2.155 1.00 0.00 H new ATOM 0 HG LEU A 14 1.385 5.578 2.794 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.140 5.135 5.215 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.468 4.193 4.496 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.828 5.638 5.470 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.621 7.371 4.435 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.310 7.906 4.595 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.463 8.088 3.041 1.00 0.00 H new ATOM 229 N CYS A 15 3.370 2.664 2.364 1.00 0.00 N ATOM 230 CA CYS A 15 3.309 1.450 3.172 1.00 0.00 C ATOM 231 C CYS A 15 4.439 0.479 2.785 1.00 0.00 C ATOM 232 O CYS A 15 5.167 0.754 1.832 1.00 0.00 O ATOM 233 CB CYS A 15 1.913 0.838 2.991 1.00 0.00 C ATOM 234 SG CYS A 15 0.547 2.005 3.261 1.00 0.00 S ATOM 0 H CYS A 15 2.817 2.607 1.509 1.00 0.00 H new ATOM 0 HA CYS A 15 3.462 1.676 4.227 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.835 0.432 1.983 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.803 0.002 3.681 1.00 0.00 H new ATOM 239 N PRO A 16 4.630 -0.641 3.508 1.00 0.00 N ATOM 240 CA PRO A 16 5.721 -1.580 3.262 1.00 0.00 C ATOM 241 C PRO A 16 5.741 -2.166 1.847 1.00 0.00 C ATOM 242 O PRO A 16 4.716 -2.228 1.172 1.00 0.00 O ATOM 243 CB PRO A 16 5.556 -2.685 4.308 1.00 0.00 C ATOM 244 CG PRO A 16 4.889 -1.953 5.468 1.00 0.00 C ATOM 245 CD PRO A 16 3.934 -1.018 4.730 1.00 0.00 C ATOM 0 HA PRO A 16 6.674 -1.057 3.343 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.939 -3.504 3.938 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.515 -3.114 4.598 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.361 -2.635 6.134 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.609 -1.406 6.077 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.990 -1.516 4.507 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.697 -0.142 5.334 1.00 0.00 H new ATOM 253 N ASP A 17 6.927 -2.608 1.412 1.00 0.00 N ATOM 254 CA ASP A 17 7.156 -3.174 0.089 1.00 0.00 C ATOM 255 C ASP A 17 6.349 -4.456 -0.135 1.00 0.00 C ATOM 256 O ASP A 17 5.837 -4.668 -1.231 1.00 0.00 O ATOM 257 CB ASP A 17 8.655 -3.437 -0.098 1.00 0.00 C ATOM 258 CG ASP A 17 8.954 -4.003 -1.485 1.00 0.00 C ATOM 259 OD1 ASP A 17 8.975 -3.194 -2.437 1.00 0.00 O ATOM 260 OD2 ASP A 17 9.154 -5.235 -1.567 1.00 0.00 O ATOM 0 H ASP A 17 7.769 -2.579 1.987 1.00 0.00 H new ATOM 0 HA ASP A 17 6.815 -2.453 -0.654 1.00 0.00 H new ATOM 0 HB2 ASP A 17 9.209 -2.509 0.045 1.00 0.00 H new ATOM 0 HB3 ASP A 17 9.001 -4.136 0.664 1.00 0.00 H new ATOM 265 N VAL A 18 6.241 -5.305 0.896 1.00 0.00 N ATOM 266 CA VAL A 18 5.522 -6.575 0.835 1.00 0.00 C ATOM 267 C VAL A 18 4.054 -6.391 0.427 1.00 0.00 C ATOM 268 O VAL A 18 3.487 -7.261 -0.229 1.00 0.00 O ATOM 269 CB VAL A 18 5.683 -7.339 2.163 1.00 0.00 C ATOM 270 CG1 VAL A 18 5.041 -6.615 3.353 1.00 0.00 C ATOM 271 CG2 VAL A 18 5.114 -8.760 2.057 1.00 0.00 C ATOM 0 H VAL A 18 6.659 -5.121 1.808 1.00 0.00 H new ATOM 0 HA VAL A 18 5.966 -7.184 0.048 1.00 0.00 H new ATOM 0 HB VAL A 18 6.756 -7.389 2.349 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.188 -7.203 4.259 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.504 -5.636 3.476 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.974 -6.491 3.170 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.242 -9.275 3.009 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.053 -8.710 1.811 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.642 -9.306 1.275 1.00 0.00 H new ATOM 281 N CYS A 19 3.442 -5.257 0.792 1.00 0.00 N ATOM 282 CA CYS A 19 2.089 -4.919 0.373 1.00 0.00 C ATOM 283 C CYS A 19 2.018 -4.756 -1.144 1.00 0.00 C ATOM 284 O CYS A 19 1.032 -5.157 -1.759 1.00 0.00 O ATOM 285 CB CYS A 19 1.629 -3.658 1.097 1.00 0.00 C ATOM 286 SG CYS A 19 1.422 -3.933 2.873 1.00 0.00 S ATOM 0 H CYS A 19 3.877 -4.552 1.387 1.00 0.00 H new ATOM 0 HA CYS A 19 1.415 -5.733 0.641 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.356 -2.862 0.936 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.685 -3.319 0.670 1.00 0.00 H new ATOM 291 N TYR A 20 3.069 -4.183 -1.741 1.00 0.00 N ATOM 292 CA TYR A 20 3.166 -3.921 -3.168 1.00 0.00 C ATOM 293 C TYR A 20 4.010 -4.994 -3.870 1.00 0.00 C ATOM 294 O TYR A 20 4.703 -4.691 -4.840 1.00 0.00 O ATOM 295 CB TYR A 20 3.775 -2.527 -3.364 1.00 0.00 C ATOM 296 CG TYR A 20 3.158 -1.429 -2.516 1.00 0.00 C ATOM 297 CD1 TYR A 20 1.768 -1.206 -2.539 1.00 0.00 C ATOM 298 CD2 TYR A 20 3.976 -0.636 -1.689 1.00 0.00 C ATOM 299 CE1 TYR A 20 1.204 -0.179 -1.764 1.00 0.00 C ATOM 300 CE2 TYR A 20 3.416 0.411 -0.943 1.00 0.00 C ATOM 301 CZ TYR A 20 2.033 0.643 -0.983 1.00 0.00 C ATOM 302 OH TYR A 20 1.508 1.671 -0.263 1.00 0.00 O ATOM 0 H TYR A 20 3.895 -3.883 -1.224 1.00 0.00 H new ATOM 0 HA TYR A 20 2.173 -3.955 -3.615 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.841 -2.579 -3.143 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.680 -2.250 -4.414 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.133 -1.826 -3.154 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.036 -0.834 -1.629 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.136 -0.022 -1.769 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.051 1.040 -0.336 1.00 0.00 H new ATOM 0 HH TYR A 20 0.692 1.993 -0.700 1.00 0.00 H new ATOM 312 N VAL A 21 3.957 -6.245 -3.391 1.00 0.00 N ATOM 313 CA VAL A 21 4.704 -7.348 -3.983 1.00 0.00 C ATOM 314 C VAL A 21 4.159 -7.668 -5.379 1.00 0.00 C ATOM 315 O VAL A 21 2.952 -7.625 -5.609 1.00 0.00 O ATOM 316 CB VAL A 21 4.689 -8.567 -3.040 1.00 0.00 C ATOM 317 CG1 VAL A 21 3.288 -9.166 -2.853 1.00 0.00 C ATOM 318 CG2 VAL A 21 5.650 -9.659 -3.527 1.00 0.00 C ATOM 0 H VAL A 21 3.394 -6.513 -2.584 1.00 0.00 H new ATOM 0 HA VAL A 21 5.747 -7.059 -4.110 1.00 0.00 H new ATOM 0 HB VAL A 21 5.021 -8.194 -2.071 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.345 -10.021 -2.179 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.624 -8.413 -2.429 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.899 -9.491 -3.818 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.617 -10.505 -2.841 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.353 -9.987 -4.523 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.664 -9.261 -3.564 1.00 0.00 H new HETATM 328 N NH2 A 22 5.050 -7.982 -6.322 1.00 0.00 N TER 331 NH2 A 22