USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 156 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 PHE N :NH3+ -117:sc= 1.33 (180deg=0.332) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -1.55! C(o=-1.5!,f=-8.4!) USER MOD Single : A 10 ASN :FLIP amide:sc= -0.537 F(o=-2.1!,f=-0.54) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 59:sc= 0.133 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.0018) USER MOD Single : A 18 HIS : no HD1:sc= -0.436 X(o=-0.44,f=-0.069) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -9.743 -2.175 14.164 1.00 0.00 N ATOM 2 CA PHE A 1 -11.028 -1.945 13.446 1.00 0.00 C ATOM 3 C PHE A 1 -10.737 -1.533 12.007 1.00 0.00 C ATOM 4 O PHE A 1 -10.512 -0.357 11.721 1.00 0.00 O ATOM 5 CB PHE A 1 -11.817 -0.843 14.159 1.00 0.00 C ATOM 6 CG PHE A 1 -11.612 -0.964 15.651 1.00 0.00 C ATOM 7 CD1 PHE A 1 -12.321 -1.927 16.379 1.00 0.00 C ATOM 8 CD2 PHE A 1 -10.714 -0.113 16.306 1.00 0.00 C ATOM 9 CE1 PHE A 1 -12.131 -2.040 17.761 1.00 0.00 C ATOM 10 CE2 PHE A 1 -10.524 -0.225 17.689 1.00 0.00 C ATOM 11 CZ PHE A 1 -11.232 -1.189 18.416 1.00 0.00 C ATOM 0 H1 PHE A 1 -9.683 -3.171 14.458 1.00 0.00 H new ATOM 0 H2 PHE A 1 -8.948 -1.952 13.532 1.00 0.00 H new ATOM 0 H3 PHE A 1 -9.700 -1.563 15.004 1.00 0.00 H new ATOM 0 HA PHE A 1 -11.618 -2.861 13.442 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -11.487 0.137 13.814 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -12.877 -0.926 13.919 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -13.015 -2.583 15.874 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -10.167 0.630 15.745 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -12.678 -2.783 18.322 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -9.832 0.432 18.194 1.00 0.00 H new ATOM 0 HZ PHE A 1 -11.085 -1.277 19.482 1.00 0.00 H new ATOM 23 N LEU A 2 -10.741 -2.509 11.104 1.00 0.00 N ATOM 24 CA LEU A 2 -10.474 -2.234 9.695 1.00 0.00 C ATOM 25 C LEU A 2 -9.265 -1.312 9.552 1.00 0.00 C ATOM 26 O LEU A 2 -8.269 -1.468 10.256 1.00 0.00 O ATOM 27 CB LEU A 2 -11.702 -1.581 9.048 1.00 0.00 C ATOM 28 CG LEU A 2 -11.671 -1.794 7.527 1.00 0.00 C ATOM 29 CD1 LEU A 2 -12.306 -3.144 7.177 1.00 0.00 C ATOM 30 CD2 LEU A 2 -12.457 -0.675 6.839 1.00 0.00 C ATOM 0 H LEU A 2 -10.924 -3.489 11.319 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.259 -3.176 9.191 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.614 -2.009 9.465 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.718 -0.515 9.274 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.636 -1.782 7.186 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.281 -3.289 6.097 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.749 -3.945 7.664 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -13.340 -3.160 7.521 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -12.435 -0.826 5.760 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.490 -0.689 7.187 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.006 0.288 7.080 1.00 0.00 H new ATOM 42 N SER A 3 -9.363 -0.352 8.637 1.00 0.00 N ATOM 43 CA SER A 3 -8.272 0.591 8.412 1.00 0.00 C ATOM 44 C SER A 3 -6.924 -0.122 8.461 1.00 0.00 C ATOM 45 O SER A 3 -5.928 0.444 8.912 1.00 0.00 O ATOM 46 CB SER A 3 -8.307 1.691 9.472 1.00 0.00 C ATOM 47 OG SER A 3 -9.519 2.423 9.350 1.00 0.00 O ATOM 0 H SER A 3 -10.180 -0.207 8.044 1.00 0.00 H new ATOM 0 HA SER A 3 -8.399 1.033 7.424 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.231 1.255 10.468 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.453 2.357 9.350 1.00 0.00 H new ATOM 0 HG SER A 3 -9.545 3.128 10.030 1.00 0.00 H new ATOM 53 N LEU A 4 -6.902 -1.367 7.992 1.00 0.00 N ATOM 54 CA LEU A 4 -5.671 -2.156 7.983 1.00 0.00 C ATOM 55 C LEU A 4 -5.201 -2.388 6.548 1.00 0.00 C ATOM 56 O LEU A 4 -4.020 -2.633 6.300 1.00 0.00 O ATOM 57 CB LEU A 4 -5.916 -3.505 8.680 1.00 0.00 C ATOM 58 CG LEU A 4 -4.684 -3.902 9.502 1.00 0.00 C ATOM 59 CD1 LEU A 4 -4.948 -5.237 10.203 1.00 0.00 C ATOM 60 CD2 LEU A 4 -3.471 -4.043 8.579 1.00 0.00 C ATOM 0 H LEU A 4 -7.717 -1.850 7.615 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.896 -1.609 8.520 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.789 -3.435 9.329 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.131 -4.274 7.938 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.483 -3.131 10.246 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.073 -5.520 10.788 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.809 -5.137 10.864 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.150 -6.006 9.457 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.597 -4.325 9.167 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.670 -4.812 7.832 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.281 -3.093 8.080 1.00 0.00 H new ATOM 72 N ILE A 5 -6.135 -2.311 5.605 1.00 0.00 N ATOM 73 CA ILE A 5 -5.808 -2.517 4.202 1.00 0.00 C ATOM 74 C ILE A 5 -5.029 -1.330 3.631 1.00 0.00 C ATOM 75 O ILE A 5 -4.138 -1.510 2.802 1.00 0.00 O ATOM 76 CB ILE A 5 -7.088 -2.735 3.387 1.00 0.00 C ATOM 77 CG1 ILE A 5 -8.059 -3.611 4.186 1.00 0.00 C ATOM 78 CG2 ILE A 5 -6.742 -3.430 2.069 1.00 0.00 C ATOM 79 CD1 ILE A 5 -7.346 -4.883 4.650 1.00 0.00 C ATOM 0 H ILE A 5 -7.118 -2.109 5.787 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.178 -3.404 4.134 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.554 -1.772 3.178 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.436 -3.060 5.047 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.921 -3.870 3.571 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.652 -3.585 1.490 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.051 -2.808 1.500 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -6.276 -4.393 2.277 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -8.040 -5.503 5.218 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -6.990 -5.438 3.782 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.499 -4.615 5.281 1.00 0.00 H new ATOM 91 N PRO A 6 -5.344 -0.128 4.049 1.00 0.00 N ATOM 92 CA PRO A 6 -4.651 1.100 3.555 1.00 0.00 C ATOM 93 C PRO A 6 -3.142 1.041 3.788 1.00 0.00 C ATOM 94 O PRO A 6 -2.352 1.314 2.883 1.00 0.00 O ATOM 95 CB PRO A 6 -5.288 2.240 4.362 1.00 0.00 C ATOM 96 CG PRO A 6 -6.595 1.699 4.841 1.00 0.00 C ATOM 97 CD PRO A 6 -6.387 0.200 5.033 1.00 0.00 C ATOM 0 HA PRO A 6 -4.767 1.226 2.479 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.653 2.533 5.198 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.432 3.127 3.745 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.895 2.174 5.775 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.386 1.893 4.117 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.069 -0.035 6.049 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.304 -0.360 4.849 1.00 0.00 H new ATOM 105 N HIS A 7 -2.751 0.685 5.007 1.00 0.00 N ATOM 106 CA HIS A 7 -1.335 0.595 5.351 1.00 0.00 C ATOM 107 C HIS A 7 -0.585 -0.243 4.321 1.00 0.00 C ATOM 108 O HIS A 7 0.555 0.062 3.971 1.00 0.00 O ATOM 109 CB HIS A 7 -1.173 -0.030 6.737 1.00 0.00 C ATOM 110 CG HIS A 7 0.258 0.104 7.182 1.00 0.00 C ATOM 111 ND1 HIS A 7 1.316 0.038 6.290 1.00 0.00 N ATOM 112 CD2 HIS A 7 0.820 0.302 8.419 1.00 0.00 C ATOM 113 CE1 HIS A 7 2.452 0.193 6.997 1.00 0.00 C ATOM 114 NE2 HIS A 7 2.206 0.358 8.299 1.00 0.00 N ATOM 0 H HIS A 7 -3.389 0.455 5.769 1.00 0.00 H new ATOM 0 HA HIS A 7 -0.917 1.602 5.356 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -1.835 0.463 7.450 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -1.460 -1.081 6.710 1.00 0.00 H new ATOM 0 HD1 HIS A 7 1.247 -0.102 5.282 1.00 0.00 H new ATOM 0 HD2 HIS A 7 0.271 0.399 9.344 1.00 0.00 H new ATOM 0 HE1 HIS A 7 3.441 0.185 6.564 1.00 0.00 H new ATOM 122 N ALA A 8 -1.229 -1.302 3.843 1.00 0.00 N ATOM 123 CA ALA A 8 -0.612 -2.177 2.855 1.00 0.00 C ATOM 124 C ALA A 8 -0.328 -1.415 1.566 1.00 0.00 C ATOM 125 O ALA A 8 0.809 -1.373 1.095 1.00 0.00 O ATOM 126 CB ALA A 8 -1.533 -3.361 2.559 1.00 0.00 C ATOM 0 H ALA A 8 -2.172 -1.574 4.122 1.00 0.00 H new ATOM 0 HA ALA A 8 0.331 -2.543 3.261 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.065 -4.010 1.819 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.709 -3.923 3.476 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.483 -2.995 2.170 1.00 0.00 H new ATOM 132 N ILE A 9 -1.369 -0.814 0.999 1.00 0.00 N ATOM 133 CA ILE A 9 -1.223 -0.057 -0.238 1.00 0.00 C ATOM 134 C ILE A 9 -0.251 1.103 -0.047 1.00 0.00 C ATOM 135 O ILE A 9 0.710 1.253 -0.803 1.00 0.00 O ATOM 136 CB ILE A 9 -2.583 0.485 -0.681 1.00 0.00 C ATOM 137 CG1 ILE A 9 -3.617 -0.644 -0.637 1.00 0.00 C ATOM 138 CG2 ILE A 9 -2.480 1.024 -2.109 1.00 0.00 C ATOM 139 CD1 ILE A 9 -4.958 -0.127 -1.163 1.00 0.00 C ATOM 0 H ILE A 9 -2.317 -0.836 1.374 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.829 -0.724 -1.005 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.889 1.289 -0.012 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.278 -1.486 -1.240 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.731 -1.008 0.384 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.450 1.410 -2.423 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.742 1.826 -2.143 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.174 0.221 -2.780 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.695 -0.930 -1.132 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.298 0.701 -0.541 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.838 0.216 -2.191 1.00 0.00 H new ATOM 151 N ASN A 10 -0.509 1.924 0.967 1.00 0.00 N ATOM 152 CA ASN A 10 0.348 3.070 1.248 1.00 0.00 C ATOM 153 C ASN A 10 1.819 2.677 1.161 1.00 0.00 C ATOM 154 O ASN A 10 2.629 3.394 0.573 1.00 0.00 O ATOM 155 CB ASN A 10 0.046 3.619 2.644 1.00 0.00 C ATOM 156 CG ASN A 10 0.618 5.025 2.788 1.00 0.00 C ATOM 157 OD1 ASN A 10 1.720 5.339 2.164 1.00 0.00 O flip ATOM 158 ND2 ASN A 10 0.044 5.860 3.487 1.00 0.00 N flip ATOM 0 H ASN A 10 -1.299 1.818 1.603 1.00 0.00 H new ATOM 0 HA ASN A 10 0.146 3.840 0.503 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.031 3.637 2.811 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.475 2.964 3.402 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.817 5.612 3.974 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.430 6.800 3.579 1.00 0.00 H new ATOM 165 N ALA A 11 2.160 1.536 1.752 1.00 0.00 N ATOM 166 CA ALA A 11 3.538 1.061 1.735 1.00 0.00 C ATOM 167 C ALA A 11 4.057 0.966 0.303 1.00 0.00 C ATOM 168 O ALA A 11 5.005 1.657 -0.070 1.00 0.00 O ATOM 169 CB ALA A 11 3.622 -0.314 2.401 1.00 0.00 C ATOM 0 H ALA A 11 1.506 0.928 2.245 1.00 0.00 H new ATOM 0 HA ALA A 11 4.154 1.772 2.285 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.654 -0.664 2.385 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.280 -0.240 3.433 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.992 -1.020 1.860 1.00 0.00 H new ATOM 175 N VAL A 12 3.428 0.108 -0.493 1.00 0.00 N ATOM 176 CA VAL A 12 3.836 -0.068 -1.883 1.00 0.00 C ATOM 177 C VAL A 12 3.778 1.258 -2.633 1.00 0.00 C ATOM 178 O VAL A 12 4.709 1.616 -3.353 1.00 0.00 O ATOM 179 CB VAL A 12 2.923 -1.085 -2.570 1.00 0.00 C ATOM 180 CG1 VAL A 12 3.456 -1.381 -3.973 1.00 0.00 C ATOM 181 CG2 VAL A 12 2.895 -2.378 -1.752 1.00 0.00 C ATOM 0 H VAL A 12 2.640 -0.472 -0.204 1.00 0.00 H new ATOM 0 HA VAL A 12 4.863 -0.434 -1.896 1.00 0.00 H new ATOM 0 HB VAL A 12 1.914 -0.678 -2.642 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.806 -2.106 -4.464 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.478 -0.460 -4.556 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.464 -1.788 -3.901 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.245 -3.104 -2.241 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.904 -2.785 -1.680 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.517 -2.168 -0.752 1.00 0.00 H new ATOM 191 N SER A 13 2.679 1.984 -2.460 1.00 0.00 N ATOM 192 CA SER A 13 2.511 3.270 -3.126 1.00 0.00 C ATOM 193 C SER A 13 3.714 4.171 -2.856 1.00 0.00 C ATOM 194 O SER A 13 3.917 5.172 -3.543 1.00 0.00 O ATOM 195 CB SER A 13 1.227 3.946 -2.636 1.00 0.00 C ATOM 196 OG SER A 13 0.244 3.882 -3.661 1.00 0.00 O ATOM 0 H SER A 13 1.896 1.706 -1.868 1.00 0.00 H new ATOM 0 HA SER A 13 2.438 3.102 -4.200 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.863 3.452 -1.735 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.427 4.984 -2.372 1.00 0.00 H new ATOM 0 HG SER A 13 -0.580 4.312 -3.351 1.00 0.00 H new ATOM 202 N THR A 14 4.507 3.808 -1.854 1.00 0.00 N ATOM 203 CA THR A 14 5.686 4.594 -1.508 1.00 0.00 C ATOM 204 C THR A 14 6.801 4.344 -2.512 1.00 0.00 C ATOM 205 O THR A 14 7.533 5.258 -2.889 1.00 0.00 O ATOM 206 CB THR A 14 6.168 4.231 -0.101 1.00 0.00 C ATOM 207 OG1 THR A 14 5.044 4.007 0.738 1.00 0.00 O ATOM 208 CG2 THR A 14 7.011 5.376 0.466 1.00 0.00 C ATOM 0 H THR A 14 4.358 2.984 -1.272 1.00 0.00 H new ATOM 0 HA THR A 14 5.417 5.650 -1.532 1.00 0.00 H new ATOM 0 HB THR A 14 6.775 3.327 -0.147 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.496 3.286 0.365 1.00 0.00 H new ATOM 0 HG21 THR A 14 7.353 5.115 1.468 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.873 5.547 -0.179 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.408 6.283 0.513 1.00 0.00 H new ATOM 216 N LEU A 15 6.910 3.101 -2.943 1.00 0.00 N ATOM 217 CA LEU A 15 7.927 2.723 -3.913 1.00 0.00 C ATOM 218 C LEU A 15 7.735 3.531 -5.193 1.00 0.00 C ATOM 219 O LEU A 15 8.698 4.009 -5.791 1.00 0.00 O ATOM 220 CB LEU A 15 7.825 1.221 -4.217 1.00 0.00 C ATOM 221 CG LEU A 15 8.901 0.450 -3.438 1.00 0.00 C ATOM 222 CD1 LEU A 15 8.468 -1.007 -3.269 1.00 0.00 C ATOM 223 CD2 LEU A 15 10.224 0.496 -4.209 1.00 0.00 C ATOM 0 H LEU A 15 6.309 2.335 -2.639 1.00 0.00 H new ATOM 0 HA LEU A 15 8.915 2.932 -3.502 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.835 0.854 -3.946 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.946 1.050 -5.287 1.00 0.00 H new ATOM 0 HG LEU A 15 9.032 0.908 -2.458 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.233 -1.552 -2.716 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.527 -1.046 -2.720 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.335 -1.463 -4.250 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.987 -0.051 -3.655 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.090 0.040 -5.190 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.538 1.533 -4.331 1.00 0.00 H new ATOM 235 N VAL A 16 6.479 3.684 -5.596 1.00 0.00 N ATOM 236 CA VAL A 16 6.158 4.441 -6.793 1.00 0.00 C ATOM 237 C VAL A 16 6.362 5.932 -6.546 1.00 0.00 C ATOM 238 O VAL A 16 6.509 6.714 -7.483 1.00 0.00 O ATOM 239 CB VAL A 16 4.716 4.175 -7.204 1.00 0.00 C ATOM 240 CG1 VAL A 16 4.543 4.445 -8.701 1.00 0.00 C ATOM 241 CG2 VAL A 16 4.357 2.718 -6.902 1.00 0.00 C ATOM 0 H VAL A 16 5.671 3.294 -5.111 1.00 0.00 H new ATOM 0 HA VAL A 16 6.823 4.125 -7.597 1.00 0.00 H new ATOM 0 HB VAL A 16 4.056 4.836 -6.642 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.509 4.253 -8.988 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.792 5.485 -8.914 1.00 0.00 H new ATOM 0 HG13 VAL A 16 5.205 3.790 -9.268 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.325 2.529 -7.197 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.020 2.057 -7.460 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.470 2.529 -5.834 1.00 0.00 H new ATOM 251 N HIS A 17 6.365 6.314 -5.271 1.00 0.00 N ATOM 252 CA HIS A 17 6.548 7.707 -4.901 1.00 0.00 C ATOM 253 C HIS A 17 8.028 8.082 -4.914 1.00 0.00 C ATOM 254 O HIS A 17 8.423 9.068 -5.536 1.00 0.00 O ATOM 255 CB HIS A 17 5.970 7.955 -3.507 1.00 0.00 C ATOM 256 CG HIS A 17 6.009 9.427 -3.201 1.00 0.00 C ATOM 257 ND1 HIS A 17 5.134 10.329 -3.787 1.00 0.00 N ATOM 258 CD2 HIS A 17 6.813 10.170 -2.372 1.00 0.00 C ATOM 259 CE1 HIS A 17 5.428 11.551 -3.306 1.00 0.00 C ATOM 260 NE2 HIS A 17 6.445 11.511 -2.440 1.00 0.00 N ATOM 0 H HIS A 17 6.243 5.678 -4.483 1.00 0.00 H new ATOM 0 HA HIS A 17 6.025 8.326 -5.630 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.944 7.590 -3.457 1.00 0.00 H new ATOM 0 HB3 HIS A 17 6.542 7.403 -2.761 1.00 0.00 H new ATOM 0 HD2 HIS A 17 7.610 9.774 -1.760 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.906 12.454 -3.586 1.00 0.00 H new ATOM 0 HE2 HIS A 17 6.862 12.294 -1.937 1.00 0.00 H new ATOM 268 N HIS A 18 8.838 7.289 -4.221 1.00 0.00 N ATOM 269 CA HIS A 18 10.273 7.547 -4.156 1.00 0.00 C ATOM 270 C HIS A 18 10.961 7.096 -5.440 1.00 0.00 C ATOM 271 O HIS A 18 11.459 7.917 -6.211 1.00 0.00 O ATOM 272 CB HIS A 18 10.879 6.805 -2.962 1.00 0.00 C ATOM 273 CG HIS A 18 12.229 7.385 -2.637 1.00 0.00 C ATOM 274 ND1 HIS A 18 12.797 7.273 -1.377 1.00 0.00 N ATOM 275 CD2 HIS A 18 13.134 8.086 -3.395 1.00 0.00 C ATOM 276 CE1 HIS A 18 13.992 7.890 -1.414 1.00 0.00 C ATOM 277 NE2 HIS A 18 14.246 8.403 -2.621 1.00 0.00 N ATOM 0 H HIS A 18 8.529 6.468 -3.700 1.00 0.00 H new ATOM 0 HA HIS A 18 10.426 8.620 -4.037 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.220 6.887 -2.098 1.00 0.00 H new ATOM 0 HB3 HIS A 18 10.974 5.744 -3.191 1.00 0.00 H new ATOM 0 HD2 HIS A 18 13.003 8.351 -4.434 1.00 0.00 H new ATOM 0 HE1 HIS A 18 14.664 7.962 -0.571 1.00 0.00 H new ATOM 0 HE2 HIS A 18 15.077 8.917 -2.913 1.00 0.00 H new ATOM 285 N PHE A 19 10.986 5.785 -5.664 1.00 0.00 N ATOM 286 CA PHE A 19 11.615 5.235 -6.857 1.00 0.00 C ATOM 287 C PHE A 19 10.763 5.517 -8.091 1.00 0.00 C ATOM 288 O PHE A 19 11.282 5.929 -9.128 1.00 0.00 O ATOM 289 CB PHE A 19 11.800 3.724 -6.693 1.00 0.00 C ATOM 290 CG PHE A 19 13.007 3.452 -5.826 1.00 0.00 C ATOM 291 CD1 PHE A 19 12.895 3.511 -4.432 1.00 0.00 C ATOM 292 CD2 PHE A 19 14.237 3.140 -6.416 1.00 0.00 C ATOM 293 CE1 PHE A 19 14.013 3.259 -3.628 1.00 0.00 C ATOM 294 CE2 PHE A 19 15.356 2.887 -5.612 1.00 0.00 C ATOM 295 CZ PHE A 19 15.243 2.947 -4.219 1.00 0.00 C ATOM 0 H PHE A 19 10.580 5.089 -5.038 1.00 0.00 H new ATOM 0 HA PHE A 19 12.587 5.710 -6.988 1.00 0.00 H new ATOM 0 HB2 PHE A 19 10.910 3.285 -6.242 1.00 0.00 H new ATOM 0 HB3 PHE A 19 11.927 3.255 -7.669 1.00 0.00 H new ATOM 0 HD1 PHE A 19 11.946 3.751 -3.976 1.00 0.00 H new ATOM 0 HD2 PHE A 19 14.324 3.094 -7.492 1.00 0.00 H new ATOM 0 HE1 PHE A 19 13.927 3.305 -2.552 1.00 0.00 H new ATOM 0 HE2 PHE A 19 16.305 2.646 -6.067 1.00 0.00 H new ATOM 0 HZ PHE A 19 16.106 2.752 -3.599 1.00 0.00 H new HETATM 305 N NH2 A 20 9.474 5.319 -8.039 1.00 0.00 N TER 308 NH2 A 20