USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 176 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 3 THR OG1 : rot 50:sc= 1.2 USER MOD Set 1.2: A 6 HIS : no HE2:sc= -0.353 K(o=0.85,f=-3.8) USER MOD Single : A 1 ASN : amide:sc= 0.117 K(o=0.12,f=-3!) USER MOD Single : A 1 ASN N :NH3+ 170:sc= 0.126 (180deg=0.107) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc=-0.00787 X(o=-0.0079,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -11.807 -6.455 -3.522 1.00 0.00 N ATOM 2 CA ASN A 1 -10.563 -5.738 -3.851 1.00 0.00 C ATOM 3 C ASN A 1 -9.535 -5.924 -2.726 1.00 0.00 C ATOM 4 O ASN A 1 -9.690 -5.309 -1.672 1.00 0.00 O ATOM 5 CB ASN A 1 -10.840 -4.235 -4.030 1.00 0.00 C ATOM 6 CG ASN A 1 -11.617 -3.935 -5.310 1.00 0.00 C ATOM 7 OD1 ASN A 1 -12.241 -4.820 -5.892 1.00 0.00 O ATOM 8 ND2 ASN A 1 -11.586 -2.675 -5.745 1.00 0.00 N ATOM 0 H1 ASN A 1 -12.551 -6.189 -4.199 1.00 0.00 H new ATOM 0 H2 ASN A 1 -11.641 -7.480 -3.575 1.00 0.00 H new ATOM 0 H3 ASN A 1 -12.109 -6.203 -2.559 1.00 0.00 H new ATOM 0 HA ASN A 1 -10.170 -6.147 -4.782 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -11.403 -3.867 -3.172 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -9.894 -3.693 -4.047 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -12.093 -2.415 -6.591 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -11.055 -1.971 -5.232 1.00 0.00 H new ATOM 17 N SER A 2 -8.492 -6.752 -2.924 1.00 0.00 N ATOM 18 CA SER A 2 -7.464 -6.985 -1.913 1.00 0.00 C ATOM 19 C SER A 2 -6.796 -5.679 -1.463 1.00 0.00 C ATOM 20 O SER A 2 -6.588 -5.482 -0.271 1.00 0.00 O ATOM 21 CB SER A 2 -6.415 -7.939 -2.500 1.00 0.00 C ATOM 22 OG SER A 2 -5.426 -8.220 -1.533 1.00 0.00 O ATOM 0 H SER A 2 -8.346 -7.273 -3.789 1.00 0.00 H new ATOM 0 HA SER A 2 -7.932 -7.424 -1.032 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.893 -8.864 -2.824 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.957 -7.491 -3.382 1.00 0.00 H new ATOM 0 HG SER A 2 -4.761 -8.831 -1.914 1.00 0.00 H new ATOM 28 N THR A 3 -6.461 -4.794 -2.407 1.00 0.00 N ATOM 29 CA THR A 3 -5.635 -3.604 -2.195 1.00 0.00 C ATOM 30 C THR A 3 -6.297 -2.548 -1.315 1.00 0.00 C ATOM 31 O THR A 3 -5.622 -1.641 -0.828 1.00 0.00 O ATOM 32 CB THR A 3 -5.316 -3.028 -3.584 1.00 0.00 C ATOM 33 OG1 THR A 3 -4.208 -2.155 -3.518 1.00 0.00 O ATOM 34 CG2 THR A 3 -6.497 -2.245 -4.174 1.00 0.00 C ATOM 0 H THR A 3 -6.769 -4.891 -3.374 1.00 0.00 H new ATOM 0 HA THR A 3 -4.733 -3.894 -1.657 1.00 0.00 H new ATOM 0 HB THR A 3 -5.098 -3.882 -4.225 1.00 0.00 H new ATOM 0 HG1 THR A 3 -3.472 -2.596 -3.044 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.223 -1.858 -5.155 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.359 -2.905 -4.272 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.749 -1.415 -3.514 1.00 0.00 H new ATOM 42 N THR A 4 -7.601 -2.691 -1.082 1.00 0.00 N ATOM 43 CA THR A 4 -8.321 -1.903 -0.091 1.00 0.00 C ATOM 44 C THR A 4 -7.648 -2.063 1.279 1.00 0.00 C ATOM 45 O THR A 4 -7.713 -1.155 2.105 1.00 0.00 O ATOM 46 CB THR A 4 -9.785 -2.364 -0.053 1.00 0.00 C ATOM 47 OG1 THR A 4 -10.322 -2.287 -1.356 1.00 0.00 O ATOM 48 CG2 THR A 4 -10.629 -1.480 0.872 1.00 0.00 C ATOM 0 H THR A 4 -8.188 -3.361 -1.579 1.00 0.00 H new ATOM 0 HA THR A 4 -8.298 -0.846 -0.356 1.00 0.00 H new ATOM 0 HB THR A 4 -9.810 -3.386 0.325 1.00 0.00 H new ATOM 0 HG1 THR A 4 -11.257 -2.581 -1.343 1.00 0.00 H new ATOM 0 HG21 THR A 4 -11.659 -1.835 0.874 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.227 -1.525 1.884 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.601 -0.450 0.516 1.00 0.00 H new ATOM 56 N PHE A 5 -6.970 -3.198 1.498 1.00 0.00 N ATOM 57 CA PHE A 5 -6.234 -3.470 2.715 1.00 0.00 C ATOM 58 C PHE A 5 -5.089 -2.489 2.908 1.00 0.00 C ATOM 59 O PHE A 5 -5.102 -1.738 3.884 1.00 0.00 O ATOM 60 CB PHE A 5 -5.779 -4.944 2.720 1.00 0.00 C ATOM 61 CG PHE A 5 -4.722 -5.172 3.787 1.00 0.00 C ATOM 62 CD1 PHE A 5 -5.007 -4.753 5.102 1.00 0.00 C ATOM 63 CD2 PHE A 5 -3.378 -5.288 3.384 1.00 0.00 C ATOM 64 CE1 PHE A 5 -3.981 -4.274 5.931 1.00 0.00 C ATOM 65 CE2 PHE A 5 -2.346 -4.864 4.233 1.00 0.00 C ATOM 66 CZ PHE A 5 -2.647 -4.304 5.486 1.00 0.00 C ATOM 0 H PHE A 5 -6.924 -3.956 0.818 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.888 -3.322 3.575 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.635 -5.594 2.903 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.380 -5.211 1.741 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.020 -4.801 5.474 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.141 -5.705 2.417 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.215 -3.883 6.910 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.317 -4.968 3.923 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.859 -3.899 6.104 1.00 0.00 H new ATOM 76 N HIS A 6 -4.094 -2.504 2.025 1.00 0.00 N ATOM 77 CA HIS A 6 -2.839 -1.850 2.394 1.00 0.00 C ATOM 78 C HIS A 6 -2.891 -0.338 2.231 1.00 0.00 C ATOM 79 O HIS A 6 -2.094 0.360 2.847 1.00 0.00 O ATOM 80 CB HIS A 6 -1.620 -2.418 1.649 1.00 0.00 C ATOM 81 CG HIS A 6 -1.904 -3.112 0.355 1.00 0.00 C ATOM 82 ND1 HIS A 6 -1.347 -4.345 0.022 1.00 0.00 N ATOM 83 CD2 HIS A 6 -2.521 -2.587 -0.734 1.00 0.00 C ATOM 84 CE1 HIS A 6 -1.633 -4.500 -1.275 1.00 0.00 C ATOM 85 NE2 HIS A 6 -2.305 -3.454 -1.783 1.00 0.00 N ATOM 0 H HIS A 6 -4.122 -2.934 1.101 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.714 -2.072 3.454 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.925 -1.601 1.455 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -1.110 -3.119 2.310 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -0.836 -4.985 0.630 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -3.077 -1.662 -0.771 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.354 -5.370 -1.851 1.00 0.00 H new ATOM 94 N GLN A 7 -3.901 0.144 1.523 1.00 0.00 N ATOM 95 CA GLN A 7 -4.366 1.517 1.346 1.00 0.00 C ATOM 96 C GLN A 7 -4.275 2.349 2.634 1.00 0.00 C ATOM 97 O GLN A 7 -4.449 3.549 2.570 1.00 0.00 O ATOM 98 CB GLN A 7 -5.865 1.491 0.921 1.00 0.00 C ATOM 99 CG GLN A 7 -6.104 2.423 -0.249 1.00 0.00 C ATOM 100 CD GLN A 7 -7.489 3.068 -0.224 1.00 0.00 C ATOM 101 OE1 GLN A 7 -7.604 4.285 -0.338 1.00 0.00 O ATOM 102 NE2 GLN A 7 -8.545 2.265 -0.073 1.00 0.00 N ATOM 0 H GLN A 7 -4.489 -0.497 0.991 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.725 1.973 0.592 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.154 0.476 0.649 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.492 1.786 1.762 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.345 3.205 -0.245 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.984 1.868 -1.179 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.411 1.258 0.019 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -9.486 2.659 -0.049 1.00 0.00 H new ATOM 111 N ALA A 8 -4.246 1.724 3.806 1.00 0.00 N ATOM 112 CA ALA A 8 -4.249 2.326 5.119 1.00 0.00 C ATOM 113 C ALA A 8 -2.967 2.197 5.894 1.00 0.00 C ATOM 114 O ALA A 8 -3.062 2.189 7.122 1.00 0.00 O ATOM 115 CB ALA A 8 -5.350 1.601 5.883 1.00 0.00 C ATOM 0 H ALA A 8 -4.218 0.706 3.858 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.394 3.400 5.001 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.416 2.002 6.894 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.302 1.745 5.373 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.120 0.536 5.929 1.00 0.00 H new ATOM 121 N LEU A 9 -1.805 2.024 5.262 1.00 0.00 N ATOM 122 CA LEU A 9 -0.739 1.449 6.064 1.00 0.00 C ATOM 123 C LEU A 9 -0.346 2.434 7.143 1.00 0.00 C ATOM 124 O LEU A 9 -0.369 2.132 8.336 1.00 0.00 O ATOM 125 CB LEU A 9 0.420 1.001 5.155 1.00 0.00 C ATOM 126 CG LEU A 9 0.243 -0.493 4.806 1.00 0.00 C ATOM 127 CD1 LEU A 9 0.817 -0.819 3.436 1.00 0.00 C ATOM 128 CD2 LEU A 9 0.991 -1.392 5.791 1.00 0.00 C ATOM 0 H LEU A 9 -1.592 2.250 4.290 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.072 0.546 6.577 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.436 1.600 4.245 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.374 1.159 5.658 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.831 -0.674 4.840 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.674 -1.879 3.225 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.307 -0.226 2.677 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.882 -0.587 3.423 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.844 -2.436 5.515 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.055 -1.156 5.764 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.608 -1.226 6.798 1.00 0.00 H new ATOM 140 N LEU A 10 -0.121 3.637 6.661 1.00 0.00 N ATOM 141 CA LEU A 10 0.005 4.877 7.399 1.00 0.00 C ATOM 142 C LEU A 10 -0.857 5.991 6.790 1.00 0.00 C ATOM 143 O LEU A 10 -0.845 7.109 7.301 1.00 0.00 O ATOM 144 CB LEU A 10 1.466 5.324 7.422 1.00 0.00 C ATOM 145 CG LEU A 10 2.333 4.136 7.828 1.00 0.00 C ATOM 146 CD1 LEU A 10 2.943 3.499 6.596 1.00 0.00 C ATOM 147 CD2 LEU A 10 3.442 4.585 8.775 1.00 0.00 C ATOM 0 H LEU A 10 -0.012 3.786 5.658 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.345 4.692 8.414 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.764 5.692 6.440 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.599 6.147 8.125 1.00 0.00 H new ATOM 0 HG LEU A 10 1.706 3.407 8.341 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.561 2.651 6.893 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.149 3.155 5.933 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.559 4.232 6.074 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.051 3.726 9.055 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.067 5.326 8.278 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.001 5.024 9.670 1.00 0.00 H new ATOM 159 N ASP A 11 -1.583 5.685 5.706 1.00 0.00 N ATOM 160 CA ASP A 11 -2.203 6.671 4.794 1.00 0.00 C ATOM 161 C ASP A 11 -2.783 5.957 3.555 1.00 0.00 C ATOM 162 O ASP A 11 -2.310 4.871 3.235 1.00 0.00 O ATOM 163 CB ASP A 11 -1.133 7.675 4.341 1.00 0.00 C ATOM 164 CG ASP A 11 -1.574 8.712 3.312 1.00 0.00 C ATOM 165 OD1 ASP A 11 -1.473 8.460 2.110 1.00 0.00 O ATOM 166 OD2 ASP A 11 -2.018 9.899 3.816 1.00 0.00 O ATOM 0 H ASP A 11 -1.763 4.721 5.427 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.007 7.188 5.317 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.763 8.201 5.221 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.293 7.117 3.927 1.00 0.00 H new ATOM 172 N PRO A 12 -3.746 6.559 2.823 1.00 0.00 N ATOM 173 CA PRO A 12 -4.155 6.206 1.458 1.00 0.00 C ATOM 174 C PRO A 12 -3.099 5.611 0.552 1.00 0.00 C ATOM 175 O PRO A 12 -3.330 4.492 0.100 1.00 0.00 O ATOM 176 CB PRO A 12 -4.745 7.505 0.914 1.00 0.00 C ATOM 177 CG PRO A 12 -5.506 8.025 2.129 1.00 0.00 C ATOM 178 CD PRO A 12 -4.630 7.613 3.313 1.00 0.00 C ATOM 0 HA PRO A 12 -4.858 5.374 1.488 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.973 8.200 0.585 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.402 7.332 0.062 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.637 9.106 2.086 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.501 7.585 2.196 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.055 8.461 3.685 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.240 7.254 4.142 1.00 0.00 H new ATOM 186 N ARG A 13 -2.005 6.289 0.189 1.00 0.00 N ATOM 187 CA ARG A 13 -1.054 5.536 -0.622 1.00 0.00 C ATOM 188 C ARG A 13 0.390 5.912 -0.335 1.00 0.00 C ATOM 189 O ARG A 13 1.255 5.958 -1.207 1.00 0.00 O ATOM 190 CB ARG A 13 -1.429 5.575 -2.119 1.00 0.00 C ATOM 191 CG ARG A 13 -2.728 6.269 -2.561 1.00 0.00 C ATOM 192 CD ARG A 13 -2.531 7.765 -2.858 1.00 0.00 C ATOM 193 NE ARG A 13 -1.912 8.480 -1.740 1.00 0.00 N ATOM 194 CZ ARG A 13 -2.196 9.741 -1.381 1.00 0.00 C ATOM 195 NH1 ARG A 13 -2.914 10.552 -2.170 1.00 0.00 N ATOM 196 NH2 ARG A 13 -1.762 10.189 -0.201 1.00 0.00 N ATOM 0 H ARG A 13 -1.772 7.256 0.415 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.128 4.490 -0.324 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.606 6.056 -2.648 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.475 4.544 -2.470 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.114 5.774 -3.452 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.480 6.154 -1.781 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.909 7.877 -3.746 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.496 8.218 -3.085 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.211 7.981 -1.192 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.259 10.215 -3.069 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.115 11.507 -1.872 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.224 9.575 0.411 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.968 11.145 0.089 1.00 0.00 H new ATOM 210 N VAL A 14 0.629 5.970 0.973 1.00 0.00 N ATOM 211 CA VAL A 14 1.913 5.591 1.541 1.00 0.00 C ATOM 212 C VAL A 14 2.144 4.123 1.180 1.00 0.00 C ATOM 213 O VAL A 14 3.273 3.710 0.961 1.00 0.00 O ATOM 214 CB VAL A 14 1.897 5.786 3.048 1.00 0.00 C ATOM 215 CG1 VAL A 14 0.853 4.868 3.668 1.00 0.00 C ATOM 216 CG2 VAL A 14 3.262 5.461 3.653 1.00 0.00 C ATOM 0 H VAL A 14 -0.058 6.279 1.661 1.00 0.00 H new ATOM 0 HA VAL A 14 2.718 6.210 1.145 1.00 0.00 H new ATOM 0 HB VAL A 14 1.656 6.829 3.256 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.842 5.008 4.749 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.129 5.107 3.261 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.098 3.831 3.439 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.226 5.608 4.732 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.518 4.424 3.436 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.017 6.119 3.222 1.00 0.00 H new ATOM 226 N ARG A 15 1.043 3.362 1.105 1.00 0.00 N ATOM 227 CA ARG A 15 0.978 1.931 0.845 1.00 0.00 C ATOM 228 C ARG A 15 1.907 1.565 -0.327 1.00 0.00 C ATOM 229 O ARG A 15 2.603 0.559 -0.245 1.00 0.00 O ATOM 230 CB ARG A 15 -0.486 1.494 0.599 1.00 0.00 C ATOM 231 CG ARG A 15 -1.152 1.954 -0.691 1.00 0.00 C ATOM 232 CD ARG A 15 -1.838 0.734 -1.293 1.00 0.00 C ATOM 233 NE ARG A 15 -2.388 0.923 -2.633 1.00 0.00 N ATOM 234 CZ ARG A 15 -3.230 1.858 -3.112 1.00 0.00 C ATOM 235 NH1 ARG A 15 -3.694 2.872 -2.369 1.00 0.00 N ATOM 236 NH2 ARG A 15 -3.627 1.762 -4.389 1.00 0.00 N ATOM 0 H ARG A 15 0.115 3.765 1.234 1.00 0.00 H new ATOM 0 HA ARG A 15 1.330 1.385 1.720 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.520 0.405 0.625 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.088 1.852 1.434 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.875 2.745 -0.492 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.415 2.363 -1.382 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.121 -0.086 -1.325 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.645 0.426 -0.628 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.084 0.232 -3.319 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.411 2.961 -1.393 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.331 3.555 -2.779 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.291 0.995 -4.971 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.265 2.456 -4.778 1.00 0.00 H new ATOM 250 N GLY A 16 1.989 2.405 -1.369 1.00 0.00 N ATOM 251 CA GLY A 16 2.822 2.177 -2.541 1.00 0.00 C ATOM 252 C GLY A 16 4.309 2.067 -2.190 1.00 0.00 C ATOM 253 O GLY A 16 5.016 1.264 -2.796 1.00 0.00 O ATOM 0 H GLY A 16 1.464 3.278 -1.414 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.501 1.262 -3.039 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.678 2.993 -3.249 1.00 0.00 H new ATOM 257 N LEU A 17 4.795 2.851 -1.216 1.00 0.00 N ATOM 258 CA LEU A 17 6.181 2.939 -0.837 1.00 0.00 C ATOM 259 C LEU A 17 6.530 1.836 0.155 1.00 0.00 C ATOM 260 O LEU A 17 7.606 1.880 0.750 1.00 0.00 O ATOM 261 CB LEU A 17 6.449 4.257 -0.119 1.00 0.00 C ATOM 262 CG LEU A 17 6.434 5.495 -1.000 1.00 0.00 C ATOM 263 CD1 LEU A 17 4.979 5.829 -1.250 1.00 0.00 C ATOM 264 CD2 LEU A 17 7.125 6.664 -0.290 1.00 0.00 C ATOM 0 H LEU A 17 4.195 3.459 -0.659 1.00 0.00 H new ATOM 0 HA LEU A 17 6.773 2.855 -1.748 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.703 4.382 0.666 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.420 4.193 0.372 1.00 0.00 H new ATOM 0 HG LEU A 17 6.966 5.315 -1.934 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.912 6.715 -1.881 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.494 4.990 -1.750 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.482 6.022 -0.300 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.106 7.543 -0.934 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.602 6.885 0.641 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.159 6.397 -0.071 1.00 0.00 H new ATOM 276 N TYR A 18 5.615 0.886 0.374 1.00 0.00 N ATOM 277 CA TYR A 18 5.647 0.195 1.661 1.00 0.00 C ATOM 278 C TYR A 18 5.616 -1.312 1.493 1.00 0.00 C ATOM 279 O TYR A 18 5.274 -2.039 2.426 1.00 0.00 O ATOM 280 CB TYR A 18 4.442 0.710 2.474 1.00 0.00 C ATOM 281 CG TYR A 18 4.924 1.545 3.615 1.00 0.00 C ATOM 282 CD1 TYR A 18 5.371 2.814 3.227 1.00 0.00 C ATOM 283 CD2 TYR A 18 5.310 1.017 4.849 1.00 0.00 C ATOM 284 CE1 TYR A 18 6.134 3.616 4.072 1.00 0.00 C ATOM 285 CE2 TYR A 18 6.080 1.817 5.710 1.00 0.00 C ATOM 286 CZ TYR A 18 6.477 3.120 5.341 1.00 0.00 C ATOM 287 OH TYR A 18 7.199 3.887 6.207 1.00 0.00 O ATOM 0 H TYR A 18 4.888 0.593 -0.278 1.00 0.00 H new ATOM 0 HA TYR A 18 6.578 0.406 2.186 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.783 1.297 1.834 1.00 0.00 H new ATOM 0 HB3 TYR A 18 3.857 -0.131 2.848 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.117 3.181 2.244 1.00 0.00 H new ATOM 0 HD2 TYR A 18 5.023 0.016 5.135 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.455 4.598 3.759 1.00 0.00 H new ATOM 0 HE2 TYR A 18 6.374 1.427 6.673 1.00 0.00 H new ATOM 0 HH TYR A 18 7.347 3.390 7.039 1.00 0.00 H new ATOM 297 N PHE A 19 6.069 -1.775 0.331 1.00 0.00 N ATOM 298 CA PHE A 19 6.309 -3.171 0.081 1.00 0.00 C ATOM 299 C PHE A 19 7.696 -3.356 -0.552 1.00 0.00 C ATOM 300 O PHE A 19 7.802 -3.702 -1.727 1.00 0.00 O ATOM 301 CB PHE A 19 5.166 -3.703 -0.799 1.00 0.00 C ATOM 302 CG PHE A 19 3.823 -2.992 -0.665 1.00 0.00 C ATOM 303 CD1 PHE A 19 3.007 -3.202 0.465 1.00 0.00 C ATOM 304 CD2 PHE A 19 3.348 -2.169 -1.707 1.00 0.00 C ATOM 305 CE1 PHE A 19 1.677 -2.763 0.458 1.00 0.00 C ATOM 306 CE2 PHE A 19 2.003 -1.771 -1.735 1.00 0.00 C ATOM 307 CZ PHE A 19 1.163 -2.089 -0.659 1.00 0.00 C ATOM 0 H PHE A 19 6.279 -1.174 -0.466 1.00 0.00 H new ATOM 0 HA PHE A 19 6.317 -3.747 1.007 1.00 0.00 H new ATOM 0 HB2 PHE A 19 5.481 -3.645 -1.841 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.019 -4.758 -0.568 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.407 -3.701 1.335 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.022 -1.844 -2.486 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.046 -2.944 1.315 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.617 -1.222 -2.581 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.119 -1.815 -0.690 1.00 0.00 H new ATOM 317 N PRO A 20 8.772 -3.150 0.233 1.00 0.00 N ATOM 318 CA PRO A 20 10.142 -3.464 -0.151 1.00 0.00 C ATOM 319 C PRO A 20 10.265 -4.867 -0.754 1.00 0.00 C ATOM 320 O PRO A 20 9.758 -5.833 -0.185 1.00 0.00 O ATOM 321 CB PRO A 20 10.969 -3.347 1.133 1.00 0.00 C ATOM 322 CG PRO A 20 10.205 -2.314 1.951 1.00 0.00 C ATOM 323 CD PRO A 20 8.746 -2.543 1.559 1.00 0.00 C ATOM 0 HA PRO A 20 10.492 -2.782 -0.926 1.00 0.00 H new ATOM 0 HB2 PRO A 20 11.038 -4.301 1.655 1.00 0.00 H new ATOM 0 HB3 PRO A 20 11.989 -3.022 0.926 1.00 0.00 H new ATOM 0 HG2 PRO A 20 10.359 -2.458 3.020 1.00 0.00 H new ATOM 0 HG3 PRO A 20 10.528 -1.300 1.716 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.248 -3.195 2.276 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.194 -1.603 1.546 1.00 0.00 H new ATOM 331 N ALA A 21 10.956 -4.976 -1.896 1.00 0.00 N ATOM 332 CA ALA A 21 11.199 -6.240 -2.580 1.00 0.00 C ATOM 333 C ALA A 21 12.416 -6.925 -1.955 1.00 0.00 C ATOM 334 O ALA A 21 13.430 -7.159 -2.611 1.00 0.00 O ATOM 335 CB ALA A 21 11.417 -5.960 -4.066 1.00 0.00 C ATOM 0 H ALA A 21 11.366 -4.173 -2.373 1.00 0.00 H new ATOM 0 HA ALA A 21 10.344 -6.908 -2.475 1.00 0.00 H new ATOM 0 HB1 ALA A 21 11.600 -6.898 -4.590 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.530 -5.480 -4.480 1.00 0.00 H new ATOM 0 HB3 ALA A 21 12.277 -5.301 -4.190 1.00 0.00 H new ATOM 341 N GLY A 22 12.296 -7.233 -0.663 1.00 0.00 N ATOM 342 CA GLY A 22 13.343 -7.837 0.141 1.00 0.00 C ATOM 343 C GLY A 22 12.874 -7.950 1.588 1.00 0.00 C ATOM 344 O GLY A 22 13.433 -7.306 2.474 1.00 0.00 O ATOM 0 H GLY A 22 11.439 -7.061 -0.137 1.00 0.00 H new ATOM 0 HA2 GLY A 22 13.592 -8.824 -0.249 1.00 0.00 H new ATOM 0 HA3 GLY A 22 14.250 -7.235 0.088 1.00 0.00 H new ATOM 348 N GLY A 23 11.841 -8.767 1.817 1.00 0.00 N ATOM 349 CA GLY A 23 11.252 -8.984 3.127 1.00 0.00 C ATOM 350 C GLY A 23 10.143 -10.030 3.038 1.00 0.00 C ATOM 351 O GLY A 23 9.806 -10.423 1.899 1.00 0.00 O ATOM 352 OXT GLY A 23 9.647 -10.421 4.119 1.00 0.00 O ATOM 0 H GLY A 23 11.387 -9.303 1.077 1.00 0.00 H new ATOM 0 HA2 GLY A 23 12.018 -9.314 3.828 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.849 -8.048 3.513 1.00 0.00 H new TER 356 GLY A 23