USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 292 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 14 HIS : no HE2:sc= -1.11 X(o=-0.69,f=-0.66) USER MOD Set 1.2: A 32 HIS : +bothHN:sc= 0.419 K(o=-0.69,f=-3.8!) USER MOD Set 2.1: A 10 ASN : amide:sc= -0.0596 K(o=-0.38,f=-1.5) USER MOD Set 2.2: A 13 LYS NZ :NH3+ 160:sc= -0.324 (180deg=-0.849) USER MOD Single : A 1 SER N :NH3+ -113:sc= 0.0752 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.243 USER MOD Single : A 6 GLN : amide:sc= -0.203 X(o=-0.2,f=-0.051) USER MOD Single : A 8 MET CE :methyl 165:sc= -0.203 (180deg=-0.237) USER MOD Single : A 9 HIS : no HD1:sc= -0.124 X(o=-0.12,f=-0.11) USER MOD Single : A 16 ASN : amide:sc= -1.26 K(o=-1.3,f=-7.7!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 148:sc= -0.567 (180deg=-2.73!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0.462 X(o=0.46,f=0) USER MOD Single : A 33 ASN : amide:sc= -0.651 K(o=-0.65,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -17.472 -15.320 9.508 1.00 0.00 N ATOM 2 CA SER A 1 -17.745 -13.975 10.119 1.00 0.00 C ATOM 3 C SER A 1 -17.154 -12.853 9.239 1.00 0.00 C ATOM 4 O SER A 1 -16.315 -13.099 8.385 1.00 0.00 O ATOM 5 CB SER A 1 -17.120 -13.898 11.518 1.00 0.00 C ATOM 6 OG SER A 1 -17.656 -14.934 12.335 1.00 0.00 O ATOM 0 H1 SER A 1 -18.368 -15.750 9.201 1.00 0.00 H new ATOM 0 H2 SER A 1 -16.842 -15.207 8.688 1.00 0.00 H new ATOM 0 H3 SER A 1 -17.017 -15.935 10.212 1.00 0.00 H new ATOM 0 HA SER A 1 -18.825 -13.844 10.191 1.00 0.00 H new ATOM 0 HB2 SER A 1 -16.037 -13.998 11.450 1.00 0.00 H new ATOM 0 HB3 SER A 1 -17.323 -12.925 11.966 1.00 0.00 H new ATOM 0 HG SER A 1 -17.256 -14.886 13.228 1.00 0.00 H new ATOM 14 N VAL A 2 -17.591 -11.624 9.454 1.00 0.00 N ATOM 15 CA VAL A 2 -17.070 -10.461 8.646 1.00 0.00 C ATOM 16 C VAL A 2 -15.855 -9.819 9.345 1.00 0.00 C ATOM 17 O VAL A 2 -15.735 -9.856 10.562 1.00 0.00 O ATOM 18 CB VAL A 2 -18.174 -9.393 8.444 1.00 0.00 C ATOM 19 CG1 VAL A 2 -19.363 -10.009 7.700 1.00 0.00 C ATOM 20 CG2 VAL A 2 -18.656 -8.835 9.797 1.00 0.00 C ATOM 0 H VAL A 2 -18.288 -11.377 10.157 1.00 0.00 H new ATOM 0 HA VAL A 2 -16.764 -10.841 7.671 1.00 0.00 H new ATOM 0 HB VAL A 2 -17.752 -8.576 7.858 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -20.136 -9.253 7.561 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -19.034 -10.375 6.727 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -19.766 -10.838 8.282 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -19.431 -8.087 9.627 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -19.061 -9.646 10.402 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -17.818 -8.376 10.321 1.00 0.00 H new ATOM 30 N SER A 3 -14.967 -9.220 8.573 1.00 0.00 N ATOM 31 CA SER A 3 -13.755 -8.546 9.158 1.00 0.00 C ATOM 32 C SER A 3 -13.537 -7.148 8.515 1.00 0.00 C ATOM 33 O SER A 3 -12.432 -6.626 8.523 1.00 0.00 O ATOM 34 CB SER A 3 -12.528 -9.435 8.916 1.00 0.00 C ATOM 35 OG SER A 3 -11.573 -9.207 9.945 1.00 0.00 O ATOM 0 H SER A 3 -15.032 -9.170 7.556 1.00 0.00 H new ATOM 0 HA SER A 3 -13.905 -8.404 10.228 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.822 -10.485 8.903 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.091 -9.214 7.942 1.00 0.00 H new ATOM 0 HG SER A 3 -10.788 -9.774 9.795 1.00 0.00 H new ATOM 41 N GLU A 4 -14.587 -6.536 7.973 1.00 0.00 N ATOM 42 CA GLU A 4 -14.466 -5.172 7.337 1.00 0.00 C ATOM 43 C GLU A 4 -14.123 -4.104 8.403 1.00 0.00 C ATOM 44 O GLU A 4 -13.337 -3.210 8.142 1.00 0.00 O ATOM 45 CB GLU A 4 -15.775 -4.817 6.573 1.00 0.00 C ATOM 46 CG GLU A 4 -16.925 -4.375 7.514 1.00 0.00 C ATOM 47 CD GLU A 4 -17.589 -5.594 8.174 1.00 0.00 C ATOM 48 OE1 GLU A 4 -18.462 -6.178 7.554 1.00 0.00 O ATOM 49 OE2 GLU A 4 -17.210 -5.924 9.287 1.00 0.00 O ATOM 0 H GLU A 4 -15.527 -6.932 7.947 1.00 0.00 H new ATOM 0 HA GLU A 4 -13.650 -5.189 6.614 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -15.568 -4.018 5.861 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -16.098 -5.683 5.995 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -16.536 -3.707 8.282 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -17.668 -3.812 6.949 1.00 0.00 H new ATOM 56 N ILE A 5 -14.685 -4.211 9.601 1.00 0.00 N ATOM 57 CA ILE A 5 -14.382 -3.226 10.699 1.00 0.00 C ATOM 58 C ILE A 5 -12.943 -3.475 11.194 1.00 0.00 C ATOM 59 O ILE A 5 -12.177 -2.541 11.357 1.00 0.00 O ATOM 60 CB ILE A 5 -15.384 -3.408 11.865 1.00 0.00 C ATOM 61 CG1 ILE A 5 -16.822 -3.165 11.364 1.00 0.00 C ATOM 62 CG2 ILE A 5 -15.071 -2.412 12.992 1.00 0.00 C ATOM 63 CD1 ILE A 5 -17.779 -4.152 12.039 1.00 0.00 C ATOM 0 H ILE A 5 -15.344 -4.945 9.860 1.00 0.00 H new ATOM 0 HA ILE A 5 -14.475 -2.207 10.322 1.00 0.00 H new ATOM 0 HB ILE A 5 -15.294 -4.426 12.245 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -17.126 -2.141 11.584 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -16.865 -3.285 10.281 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -15.782 -2.549 13.807 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -14.060 -2.585 13.360 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -15.149 -1.394 12.610 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -18.794 -3.977 11.682 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -17.480 -5.172 11.797 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -17.745 -4.011 13.119 1.00 0.00 H new ATOM 75 N GLN A 6 -12.579 -4.736 11.409 1.00 0.00 N ATOM 76 CA GLN A 6 -11.190 -5.085 11.872 1.00 0.00 C ATOM 77 C GLN A 6 -10.161 -4.580 10.856 1.00 0.00 C ATOM 78 O GLN A 6 -9.209 -3.928 11.230 1.00 0.00 O ATOM 79 CB GLN A 6 -11.046 -6.612 12.011 1.00 0.00 C ATOM 80 CG GLN A 6 -11.885 -7.123 13.189 1.00 0.00 C ATOM 81 CD GLN A 6 -11.216 -6.744 14.519 1.00 0.00 C ATOM 82 OE1 GLN A 6 -10.356 -7.452 15.001 1.00 0.00 O ATOM 83 NE2 GLN A 6 -11.574 -5.648 15.135 1.00 0.00 N ATOM 0 H GLN A 6 -13.196 -5.538 11.280 1.00 0.00 H new ATOM 0 HA GLN A 6 -11.017 -4.613 12.839 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -11.366 -7.099 11.090 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.998 -6.873 12.162 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -12.887 -6.697 13.143 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -11.995 -8.205 13.124 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -12.296 -5.050 14.734 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -11.131 -5.391 16.017 1.00 0.00 H new ATOM 92 N LEU A 7 -10.359 -4.867 9.578 1.00 0.00 N ATOM 93 CA LEU A 7 -9.395 -4.396 8.527 1.00 0.00 C ATOM 94 C LEU A 7 -9.402 -2.863 8.427 1.00 0.00 C ATOM 95 O LEU A 7 -8.364 -2.272 8.213 1.00 0.00 O ATOM 96 CB LEU A 7 -9.742 -5.015 7.158 1.00 0.00 C ATOM 97 CG LEU A 7 -8.782 -6.177 6.831 1.00 0.00 C ATOM 98 CD1 LEU A 7 -7.325 -5.677 6.798 1.00 0.00 C ATOM 99 CD2 LEU A 7 -8.927 -7.290 7.882 1.00 0.00 C ATOM 0 H LEU A 7 -11.148 -5.407 9.224 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.396 -4.720 8.817 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.770 -5.376 7.166 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -9.678 -4.253 6.381 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.039 -6.575 5.849 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.660 -6.509 6.566 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -7.222 -4.906 6.034 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.061 -5.262 7.770 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -8.246 -8.107 7.644 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.686 -6.893 8.868 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.952 -7.661 7.880 1.00 0.00 H new ATOM 111 N MET A 8 -10.549 -2.215 8.611 1.00 0.00 N ATOM 112 CA MET A 8 -10.603 -0.707 8.562 1.00 0.00 C ATOM 113 C MET A 8 -9.671 -0.125 9.646 1.00 0.00 C ATOM 114 O MET A 8 -8.959 0.835 9.403 1.00 0.00 O ATOM 115 CB MET A 8 -12.041 -0.223 8.810 1.00 0.00 C ATOM 116 CG MET A 8 -12.802 -0.157 7.482 1.00 0.00 C ATOM 117 SD MET A 8 -12.411 1.397 6.635 1.00 0.00 S ATOM 118 CE MET A 8 -13.216 1.004 5.061 1.00 0.00 C ATOM 0 H MET A 8 -11.444 -2.669 8.792 1.00 0.00 H new ATOM 0 HA MET A 8 -10.278 -0.370 7.578 1.00 0.00 H new ATOM 0 HB2 MET A 8 -12.549 -0.899 9.498 1.00 0.00 H new ATOM 0 HB3 MET A 8 -12.028 0.760 9.281 1.00 0.00 H new ATOM 0 HG2 MET A 8 -12.530 -1.004 6.853 1.00 0.00 H new ATOM 0 HG3 MET A 8 -13.875 -0.225 7.662 1.00 0.00 H new ATOM 0 HE1 MET A 8 -13.334 1.915 4.475 1.00 0.00 H new ATOM 0 HE2 MET A 8 -12.604 0.293 4.507 1.00 0.00 H new ATOM 0 HE3 MET A 8 -14.196 0.567 5.253 1.00 0.00 H new ATOM 128 N HIS A 9 -9.659 -0.727 10.826 1.00 0.00 N ATOM 129 CA HIS A 9 -8.766 -0.254 11.940 1.00 0.00 C ATOM 130 C HIS A 9 -7.337 -0.819 11.750 1.00 0.00 C ATOM 131 O HIS A 9 -6.367 -0.159 12.078 1.00 0.00 O ATOM 132 CB HIS A 9 -9.321 -0.732 13.299 1.00 0.00 C ATOM 133 CG HIS A 9 -10.742 -0.253 13.494 1.00 0.00 C ATOM 134 ND1 HIS A 9 -11.126 1.063 13.271 1.00 0.00 N ATOM 135 CD2 HIS A 9 -11.880 -0.913 13.885 1.00 0.00 C ATOM 136 CE1 HIS A 9 -12.444 1.149 13.526 1.00 0.00 C ATOM 137 NE2 HIS A 9 -12.952 -0.026 13.904 1.00 0.00 N ATOM 0 H HIS A 9 -10.238 -1.533 11.061 1.00 0.00 H new ATOM 0 HA HIS A 9 -8.733 0.835 11.921 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -9.289 -1.820 13.348 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -8.692 -0.358 14.106 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -11.935 -1.961 14.139 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -13.021 2.058 13.436 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -13.920 -0.230 14.154 1.00 0.00 H new ATOM 145 N ASN A 10 -7.210 -2.040 11.238 1.00 0.00 N ATOM 146 CA ASN A 10 -5.857 -2.674 11.032 1.00 0.00 C ATOM 147 C ASN A 10 -5.081 -1.985 9.892 1.00 0.00 C ATOM 148 O ASN A 10 -3.892 -1.741 10.034 1.00 0.00 O ATOM 149 CB ASN A 10 -6.025 -4.170 10.709 1.00 0.00 C ATOM 150 CG ASN A 10 -6.277 -4.966 12.003 1.00 0.00 C ATOM 151 OD1 ASN A 10 -5.612 -4.761 13.001 1.00 0.00 O ATOM 152 ND2 ASN A 10 -7.211 -5.880 12.028 1.00 0.00 N ATOM 0 H ASN A 10 -7.997 -2.624 10.954 1.00 0.00 H new ATOM 0 HA ASN A 10 -5.287 -2.556 11.953 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -6.857 -4.310 10.019 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -5.131 -4.545 10.210 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -7.378 -6.415 12.880 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -7.773 -6.058 11.196 1.00 0.00 H new ATOM 159 N LEU A 11 -5.732 -1.667 8.772 1.00 0.00 N ATOM 160 CA LEU A 11 -5.020 -0.987 7.629 1.00 0.00 C ATOM 161 C LEU A 11 -4.476 0.382 8.091 1.00 0.00 C ATOM 162 O LEU A 11 -4.932 0.942 9.081 1.00 0.00 O ATOM 163 CB LEU A 11 -5.958 -0.843 6.399 1.00 0.00 C ATOM 164 CG LEU A 11 -6.921 0.355 6.541 1.00 0.00 C ATOM 165 CD1 LEU A 11 -6.361 1.571 5.790 1.00 0.00 C ATOM 166 CD2 LEU A 11 -8.280 -0.011 5.940 1.00 0.00 C ATOM 0 H LEU A 11 -6.722 -1.852 8.609 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.176 -1.604 7.320 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.357 -0.720 5.498 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.535 -1.759 6.275 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.030 0.597 7.598 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.047 2.411 5.896 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.390 1.840 6.206 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.248 1.326 4.734 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.961 0.834 6.039 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.157 -0.256 4.885 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.691 -0.872 6.467 1.00 0.00 H new ATOM 178 N GLY A 12 -3.482 0.900 7.403 1.00 0.00 N ATOM 179 CA GLY A 12 -2.861 2.206 7.810 1.00 0.00 C ATOM 180 C GLY A 12 -1.621 1.905 8.666 1.00 0.00 C ATOM 181 O GLY A 12 -0.541 2.393 8.380 1.00 0.00 O ATOM 0 H GLY A 12 -3.072 0.472 6.573 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.583 2.785 6.929 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.575 2.806 8.374 1.00 0.00 H new ATOM 185 N LYS A 13 -1.775 1.075 9.699 1.00 0.00 N ATOM 186 CA LYS A 13 -0.615 0.684 10.579 1.00 0.00 C ATOM 187 C LYS A 13 0.447 -0.031 9.723 1.00 0.00 C ATOM 188 O LYS A 13 1.616 0.317 9.774 1.00 0.00 O ATOM 189 CB LYS A 13 -1.094 -0.266 11.689 1.00 0.00 C ATOM 190 CG LYS A 13 -1.877 0.516 12.760 1.00 0.00 C ATOM 191 CD LYS A 13 -3.321 0.000 12.843 1.00 0.00 C ATOM 192 CE LYS A 13 -3.345 -1.431 13.407 1.00 0.00 C ATOM 193 NZ LYS A 13 -4.623 -1.670 14.147 1.00 0.00 N ATOM 0 H LYS A 13 -2.666 0.654 9.964 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.189 1.579 11.033 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.726 -1.045 11.263 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.238 -0.764 12.145 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.389 0.409 13.729 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.876 1.579 12.518 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.914 0.658 13.478 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.778 0.016 11.853 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.245 -2.152 12.596 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.496 -1.582 14.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.791 -2.693 14.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.557 -1.253 15.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.411 -1.231 13.630 1.00 0.00 H new ATOM 207 N HIS A 14 0.035 -0.997 8.910 1.00 0.00 N ATOM 208 CA HIS A 14 1.008 -1.707 8.011 1.00 0.00 C ATOM 209 C HIS A 14 0.992 -1.012 6.649 1.00 0.00 C ATOM 210 O HIS A 14 0.246 -1.364 5.750 1.00 0.00 O ATOM 211 CB HIS A 14 0.708 -3.213 7.869 1.00 0.00 C ATOM 212 CG HIS A 14 -0.777 -3.515 7.796 1.00 0.00 C ATOM 213 ND1 HIS A 14 -1.500 -3.942 8.898 1.00 0.00 N ATOM 214 CD2 HIS A 14 -1.675 -3.467 6.758 1.00 0.00 C ATOM 215 CE1 HIS A 14 -2.771 -4.135 8.499 1.00 0.00 C ATOM 216 NE2 HIS A 14 -2.931 -3.859 7.204 1.00 0.00 N ATOM 0 H HIS A 14 -0.931 -1.317 8.836 1.00 0.00 H new ATOM 0 HA HIS A 14 2.000 -1.649 8.459 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.195 -3.592 6.971 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.141 -3.746 8.716 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -1.136 -4.084 9.840 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.440 -3.169 5.747 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -3.565 -4.472 9.149 1.00 0.00 H new ATOM 224 N LEU A 15 1.821 -0.005 6.529 1.00 0.00 N ATOM 225 CA LEU A 15 1.920 0.803 5.271 1.00 0.00 C ATOM 226 C LEU A 15 3.200 1.650 5.308 1.00 0.00 C ATOM 227 O LEU A 15 3.495 2.298 6.303 1.00 0.00 O ATOM 228 CB LEU A 15 0.691 1.724 5.139 1.00 0.00 C ATOM 229 CG LEU A 15 -0.267 1.154 4.086 1.00 0.00 C ATOM 230 CD1 LEU A 15 -1.684 1.681 4.328 1.00 0.00 C ATOM 231 CD2 LEU A 15 0.192 1.563 2.691 1.00 0.00 C ATOM 0 H LEU A 15 2.451 0.300 7.271 1.00 0.00 H new ATOM 0 HA LEU A 15 1.953 0.131 4.414 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.183 1.809 6.100 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.005 2.728 4.854 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.267 0.067 4.164 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.358 1.271 3.576 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.020 1.379 5.320 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.684 2.769 4.261 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.493 1.155 1.948 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.203 2.650 2.616 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.195 1.177 2.510 1.00 0.00 H new ATOM 243 N ASN A 16 3.954 1.640 4.231 1.00 0.00 N ATOM 244 CA ASN A 16 5.234 2.434 4.173 1.00 0.00 C ATOM 245 C ASN A 16 5.017 3.740 3.346 1.00 0.00 C ATOM 246 O ASN A 16 4.014 4.405 3.534 1.00 0.00 O ATOM 247 CB ASN A 16 6.389 1.537 3.632 1.00 0.00 C ATOM 248 CG ASN A 16 6.055 0.918 2.260 1.00 0.00 C ATOM 249 OD1 ASN A 16 5.997 1.607 1.261 1.00 0.00 O ATOM 250 ND2 ASN A 16 5.852 -0.367 2.168 1.00 0.00 N ATOM 0 H ASN A 16 3.739 1.114 3.384 1.00 0.00 H new ATOM 0 HA ASN A 16 5.529 2.751 5.173 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.299 2.131 3.548 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.593 0.741 4.348 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.646 -0.787 1.262 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.899 -0.952 3.002 1.00 0.00 H new ATOM 257 N SER A 17 5.936 4.128 2.464 1.00 0.00 N ATOM 258 CA SER A 17 5.762 5.397 1.669 1.00 0.00 C ATOM 259 C SER A 17 5.031 5.108 0.345 1.00 0.00 C ATOM 260 O SER A 17 3.920 5.579 0.147 1.00 0.00 O ATOM 261 CB SER A 17 7.136 6.023 1.381 1.00 0.00 C ATOM 262 OG SER A 17 7.656 6.591 2.579 1.00 0.00 O ATOM 0 H SER A 17 6.795 3.615 2.267 1.00 0.00 H new ATOM 0 HA SER A 17 5.162 6.095 2.253 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.820 5.266 0.997 1.00 0.00 H new ATOM 0 HB3 SER A 17 7.045 6.790 0.611 1.00 0.00 H new ATOM 0 HG SER A 17 8.533 6.989 2.398 1.00 0.00 H new ATOM 268 N MET A 18 5.635 4.340 -0.560 1.00 0.00 N ATOM 269 CA MET A 18 4.962 4.024 -1.875 1.00 0.00 C ATOM 270 C MET A 18 3.743 3.119 -1.647 1.00 0.00 C ATOM 271 O MET A 18 2.733 3.286 -2.300 1.00 0.00 O ATOM 272 CB MET A 18 5.935 3.344 -2.839 1.00 0.00 C ATOM 273 CG MET A 18 5.473 3.626 -4.271 1.00 0.00 C ATOM 274 SD MET A 18 6.487 2.683 -5.437 1.00 0.00 S ATOM 275 CE MET A 18 5.155 1.676 -6.138 1.00 0.00 C ATOM 0 H MET A 18 6.559 3.924 -0.440 1.00 0.00 H new ATOM 0 HA MET A 18 4.634 4.964 -2.318 1.00 0.00 H new ATOM 0 HB2 MET A 18 6.946 3.721 -2.686 1.00 0.00 H new ATOM 0 HB3 MET A 18 5.964 2.270 -2.654 1.00 0.00 H new ATOM 0 HG2 MET A 18 4.424 3.354 -4.385 1.00 0.00 H new ATOM 0 HG3 MET A 18 5.552 4.692 -4.485 1.00 0.00 H new ATOM 0 HE1 MET A 18 5.564 1.007 -6.895 1.00 0.00 H new ATOM 0 HE2 MET A 18 4.689 1.087 -5.348 1.00 0.00 H new ATOM 0 HE3 MET A 18 4.409 2.326 -6.594 1.00 0.00 H new ATOM 285 N GLU A 19 3.815 2.194 -0.701 1.00 0.00 N ATOM 286 CA GLU A 19 2.629 1.318 -0.389 1.00 0.00 C ATOM 287 C GLU A 19 1.432 2.217 -0.009 1.00 0.00 C ATOM 288 O GLU A 19 0.291 1.902 -0.311 1.00 0.00 O ATOM 289 CB GLU A 19 2.975 0.414 0.796 1.00 0.00 C ATOM 290 CG GLU A 19 2.100 -0.839 0.786 1.00 0.00 C ATOM 291 CD GLU A 19 2.405 -1.683 2.030 1.00 0.00 C ATOM 292 OE1 GLU A 19 3.411 -2.375 2.025 1.00 0.00 O ATOM 293 OE2 GLU A 19 1.630 -1.622 2.967 1.00 0.00 O ATOM 0 H GLU A 19 4.644 2.011 -0.135 1.00 0.00 H new ATOM 0 HA GLU A 19 2.375 0.708 -1.256 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.027 0.131 0.750 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.832 0.958 1.730 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.046 -0.560 0.772 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.288 -1.420 -0.117 1.00 0.00 H new ATOM 300 N ARG A 20 1.708 3.356 0.625 1.00 0.00 N ATOM 301 CA ARG A 20 0.635 4.325 1.026 1.00 0.00 C ATOM 302 C ARG A 20 0.379 5.374 -0.104 1.00 0.00 C ATOM 303 O ARG A 20 -0.007 6.508 0.151 1.00 0.00 O ATOM 304 CB ARG A 20 1.088 5.034 2.290 1.00 0.00 C ATOM 305 CG ARG A 20 -0.028 5.014 3.339 1.00 0.00 C ATOM 306 CD ARG A 20 0.310 5.983 4.478 1.00 0.00 C ATOM 307 NE ARG A 20 0.256 7.398 3.985 1.00 0.00 N ATOM 308 CZ ARG A 20 -0.889 7.944 3.646 1.00 0.00 C ATOM 309 NH1 ARG A 20 -1.730 8.330 4.574 1.00 0.00 N ATOM 310 NH2 ARG A 20 -1.184 8.101 2.380 1.00 0.00 N ATOM 0 H ARG A 20 2.652 3.648 0.880 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.296 3.786 1.199 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.979 4.549 2.688 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.362 6.064 2.060 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.976 5.295 2.880 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.151 4.005 3.733 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.393 5.849 5.300 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.303 5.764 4.869 1.00 0.00 H new ATOM 0 HE ARG A 20 1.116 7.941 3.912 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.495 8.206 5.559 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.620 8.754 4.311 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.525 7.800 1.662 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.072 8.525 2.112 1.00 0.00 H new ATOM 324 N VAL A 21 0.522 4.958 -1.338 1.00 0.00 N ATOM 325 CA VAL A 21 0.225 5.830 -2.531 1.00 0.00 C ATOM 326 C VAL A 21 -0.759 5.079 -3.480 1.00 0.00 C ATOM 327 O VAL A 21 -1.652 5.680 -4.049 1.00 0.00 O ATOM 328 CB VAL A 21 1.550 6.232 -3.253 1.00 0.00 C ATOM 329 CG1 VAL A 21 1.959 5.223 -4.339 1.00 0.00 C ATOM 330 CG2 VAL A 21 1.360 7.605 -3.903 1.00 0.00 C ATOM 0 H VAL A 21 0.842 4.021 -1.581 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.253 6.755 -2.209 1.00 0.00 H new ATOM 0 HB VAL A 21 2.342 6.251 -2.504 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.886 5.550 -4.809 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.108 4.242 -3.887 1.00 0.00 H new ATOM 0 HG13 VAL A 21 1.173 5.160 -5.092 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.279 7.897 -4.411 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.546 7.556 -4.626 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.120 8.341 -3.136 1.00 0.00 H new ATOM 340 N GLU A 22 -0.602 3.769 -3.626 1.00 0.00 N ATOM 341 CA GLU A 22 -1.508 2.937 -4.490 1.00 0.00 C ATOM 342 C GLU A 22 -2.767 2.552 -3.686 1.00 0.00 C ATOM 343 O GLU A 22 -3.868 2.553 -4.210 1.00 0.00 O ATOM 344 CB GLU A 22 -0.759 1.661 -4.869 1.00 0.00 C ATOM 345 CG GLU A 22 -0.604 1.568 -6.395 1.00 0.00 C ATOM 346 CD GLU A 22 -1.921 1.113 -7.037 1.00 0.00 C ATOM 347 OE1 GLU A 22 -2.819 1.930 -7.152 1.00 0.00 O ATOM 348 OE2 GLU A 22 -2.011 -0.047 -7.400 1.00 0.00 O ATOM 0 H GLU A 22 0.137 3.236 -3.167 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.799 3.495 -5.380 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.223 1.653 -4.396 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.299 0.790 -4.498 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.311 2.538 -6.797 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.192 0.866 -6.644 1.00 0.00 H new ATOM 355 N TRP A 23 -2.583 2.241 -2.407 1.00 0.00 N ATOM 356 CA TRP A 23 -3.713 1.873 -1.470 1.00 0.00 C ATOM 357 C TRP A 23 -4.849 2.910 -1.554 1.00 0.00 C ATOM 358 O TRP A 23 -6.002 2.576 -1.463 1.00 0.00 O ATOM 359 CB TRP A 23 -3.115 1.857 -0.026 1.00 0.00 C ATOM 360 CG TRP A 23 -3.064 3.245 0.564 1.00 0.00 C ATOM 361 CD1 TRP A 23 -2.211 4.182 0.212 1.00 0.00 C ATOM 362 CD2 TRP A 23 -3.941 3.860 1.527 1.00 0.00 C ATOM 363 NE1 TRP A 23 -2.457 5.326 0.963 1.00 0.00 N ATOM 364 CE2 TRP A 23 -3.513 5.159 1.800 1.00 0.00 C ATOM 365 CE3 TRP A 23 -5.022 3.383 2.187 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -4.160 5.968 2.733 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -5.709 4.162 3.129 1.00 0.00 C ATOM 368 CH2 TRP A 23 -5.265 5.460 3.414 1.00 0.00 C ATOM 0 H TRP A 23 -1.664 2.228 -1.964 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.132 0.903 -1.738 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.718 1.211 0.612 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.111 1.433 -0.051 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.443 4.079 -0.540 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.911 6.185 0.894 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.363 2.379 1.983 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -3.811 6.972 2.925 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.577 3.763 3.633 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -5.774 6.061 4.154 1.00 0.00 H new ATOM 379 N LEU A 24 -4.475 4.165 -1.685 1.00 0.00 N ATOM 380 CA LEU A 24 -5.423 5.291 -1.739 1.00 0.00 C ATOM 381 C LEU A 24 -5.992 5.442 -3.149 1.00 0.00 C ATOM 382 O LEU A 24 -7.138 5.831 -3.298 1.00 0.00 O ATOM 383 CB LEU A 24 -4.687 6.545 -1.238 1.00 0.00 C ATOM 384 CG LEU A 24 -3.823 7.187 -2.342 1.00 0.00 C ATOM 385 CD1 LEU A 24 -4.656 8.176 -3.173 1.00 0.00 C ATOM 386 CD2 LEU A 24 -2.650 7.926 -1.701 1.00 0.00 C ATOM 0 H LEU A 24 -3.498 4.450 -1.759 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.285 5.119 -1.095 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.414 7.273 -0.878 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.055 6.280 -0.391 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.453 6.401 -3.000 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.029 8.619 -3.947 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.489 7.649 -3.638 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.041 8.962 -2.524 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.037 8.381 -2.479 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.029 8.703 -1.037 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.046 7.222 -1.129 1.00 0.00 H new ATOM 398 N ARG A 25 -5.231 5.063 -4.178 1.00 0.00 N ATOM 399 CA ARG A 25 -5.770 5.092 -5.574 1.00 0.00 C ATOM 400 C ARG A 25 -7.039 4.186 -5.589 1.00 0.00 C ATOM 401 O ARG A 25 -8.011 4.474 -6.262 1.00 0.00 O ATOM 402 CB ARG A 25 -4.708 4.546 -6.546 1.00 0.00 C ATOM 403 CG ARG A 25 -4.939 5.116 -7.948 1.00 0.00 C ATOM 404 CD ARG A 25 -3.654 5.006 -8.779 1.00 0.00 C ATOM 405 NE ARG A 25 -3.565 3.648 -9.405 1.00 0.00 N ATOM 406 CZ ARG A 25 -2.577 3.356 -10.211 1.00 0.00 C ATOM 407 NH1 ARG A 25 -1.382 3.129 -9.725 1.00 0.00 N ATOM 408 NH2 ARG A 25 -2.790 3.289 -11.503 1.00 0.00 N ATOM 0 H ARG A 25 -4.267 4.739 -4.096 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.021 6.106 -5.884 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.711 4.813 -6.196 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.755 3.457 -6.575 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.747 4.575 -8.440 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.249 6.159 -7.879 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.644 5.774 -9.553 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.785 5.181 -8.145 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.278 2.948 -9.202 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.223 3.180 -8.719 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.611 2.901 -10.353 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.723 3.464 -11.876 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.023 3.062 -12.135 1.00 0.00 H new ATOM 422 N LYS A 26 -7.022 3.123 -4.775 1.00 0.00 N ATOM 423 CA LYS A 26 -8.190 2.198 -4.620 1.00 0.00 C ATOM 424 C LYS A 26 -8.603 2.168 -3.116 1.00 0.00 C ATOM 425 O LYS A 26 -9.024 1.144 -2.618 1.00 0.00 O ATOM 426 CB LYS A 26 -7.758 0.789 -5.050 1.00 0.00 C ATOM 427 CG LYS A 26 -7.611 0.718 -6.575 1.00 0.00 C ATOM 428 CD LYS A 26 -6.790 -0.525 -6.957 1.00 0.00 C ATOM 429 CE LYS A 26 -5.299 -0.165 -7.055 1.00 0.00 C ATOM 430 NZ LYS A 26 -4.702 -0.022 -5.688 1.00 0.00 N ATOM 0 H LYS A 26 -6.216 2.868 -4.204 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.028 2.534 -5.231 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.812 0.531 -4.574 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -8.493 0.058 -4.715 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.594 0.675 -7.044 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.121 1.618 -6.945 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.935 -1.308 -6.213 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.139 -0.922 -7.910 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.768 -0.938 -7.611 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.179 0.766 -7.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.705 -0.316 -5.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.763 0.971 -5.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.223 -0.622 -5.017 1.00 0.00 H new ATOM 444 N LYS A 27 -8.447 3.281 -2.383 1.00 0.00 N ATOM 445 CA LYS A 27 -8.781 3.326 -0.899 1.00 0.00 C ATOM 446 C LYS A 27 -10.166 2.722 -0.631 1.00 0.00 C ATOM 447 O LYS A 27 -11.110 2.984 -1.358 1.00 0.00 O ATOM 448 CB LYS A 27 -8.717 4.773 -0.366 1.00 0.00 C ATOM 449 CG LYS A 27 -7.636 4.873 0.731 1.00 0.00 C ATOM 450 CD LYS A 27 -7.013 6.276 0.744 1.00 0.00 C ATOM 451 CE LYS A 27 -7.583 7.117 1.890 1.00 0.00 C ATOM 452 NZ LYS A 27 -8.937 7.640 1.526 1.00 0.00 N ATOM 0 H LYS A 27 -8.099 4.163 -2.760 1.00 0.00 H new ATOM 0 HA LYS A 27 -8.037 2.729 -0.371 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.489 5.461 -1.180 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -9.686 5.066 0.037 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.076 4.655 1.704 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.862 4.126 0.556 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.931 6.197 0.849 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.205 6.772 -0.207 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.650 6.513 2.795 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.912 7.947 2.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.312 8.209 2.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.863 8.232 0.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.578 6.843 1.338 1.00 0.00 H new ATOM 466 N LEU A 28 -10.248 1.863 0.384 1.00 0.00 N ATOM 467 CA LEU A 28 -11.518 1.122 0.753 1.00 0.00 C ATOM 468 C LEU A 28 -11.605 -0.161 -0.107 1.00 0.00 C ATOM 469 O LEU A 28 -11.792 -1.245 0.421 1.00 0.00 O ATOM 470 CB LEU A 28 -12.783 1.991 0.560 1.00 0.00 C ATOM 471 CG LEU A 28 -13.897 1.517 1.507 1.00 0.00 C ATOM 472 CD1 LEU A 28 -14.669 2.728 2.043 1.00 0.00 C ATOM 473 CD2 LEU A 28 -14.861 0.597 0.749 1.00 0.00 C ATOM 0 H LEU A 28 -9.457 1.641 0.989 1.00 0.00 H new ATOM 0 HA LEU A 28 -11.476 0.868 1.812 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -12.549 3.037 0.756 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -13.123 1.929 -0.474 1.00 0.00 H new ATOM 0 HG LEU A 28 -13.451 0.972 2.339 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -15.458 2.389 2.714 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -13.987 3.383 2.586 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -15.111 3.275 1.210 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -15.650 0.262 1.423 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -15.303 1.141 -0.085 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -14.316 -0.268 0.370 1.00 0.00 H new ATOM 485 N GLN A 29 -11.434 -0.043 -1.418 1.00 0.00 N ATOM 486 CA GLN A 29 -11.462 -1.241 -2.335 1.00 0.00 C ATOM 487 C GLN A 29 -10.176 -2.081 -2.141 1.00 0.00 C ATOM 488 O GLN A 29 -10.200 -3.288 -2.309 1.00 0.00 O ATOM 489 CB GLN A 29 -11.524 -0.790 -3.809 1.00 0.00 C ATOM 490 CG GLN A 29 -12.659 0.226 -4.036 1.00 0.00 C ATOM 491 CD GLN A 29 -12.127 1.414 -4.850 1.00 0.00 C ATOM 492 OE1 GLN A 29 -12.066 1.354 -6.062 1.00 0.00 O ATOM 493 NE2 GLN A 29 -11.732 2.497 -4.237 1.00 0.00 N ATOM 0 H GLN A 29 -11.275 0.846 -1.893 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.344 -1.834 -2.092 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.571 -0.344 -4.096 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.676 -1.658 -4.451 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -13.486 -0.249 -4.564 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.048 0.573 -3.079 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.781 2.554 -3.220 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.375 3.286 -4.775 1.00 0.00 H new ATOM 502 N ASP A 30 -9.058 -1.440 -1.800 1.00 0.00 N ATOM 503 CA ASP A 30 -7.757 -2.166 -1.597 1.00 0.00 C ATOM 504 C ASP A 30 -7.861 -3.146 -0.403 1.00 0.00 C ATOM 505 O ASP A 30 -7.362 -4.254 -0.489 1.00 0.00 O ATOM 506 CB ASP A 30 -6.611 -1.136 -1.385 1.00 0.00 C ATOM 507 CG ASP A 30 -6.735 -0.411 -0.032 1.00 0.00 C ATOM 508 OD1 ASP A 30 -7.594 0.443 0.088 1.00 0.00 O ATOM 509 OD2 ASP A 30 -5.963 -0.725 0.858 1.00 0.00 O ATOM 0 H ASP A 30 -9.003 -0.432 -1.655 1.00 0.00 H new ATOM 0 HA ASP A 30 -7.532 -2.755 -2.486 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.649 -1.647 -1.437 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -6.627 -0.404 -2.192 1.00 0.00 H new ATOM 514 N VAL A 31 -8.523 -2.745 0.692 1.00 0.00 N ATOM 515 CA VAL A 31 -8.714 -3.624 1.920 1.00 0.00 C ATOM 516 C VAL A 31 -7.404 -3.787 2.733 1.00 0.00 C ATOM 517 O VAL A 31 -7.421 -3.614 3.941 1.00 0.00 O ATOM 518 CB VAL A 31 -9.271 -5.023 1.536 1.00 0.00 C ATOM 519 CG1 VAL A 31 -9.590 -5.834 2.802 1.00 0.00 C ATOM 520 CG2 VAL A 31 -10.556 -4.867 0.711 1.00 0.00 C ATOM 0 H VAL A 31 -8.946 -1.821 0.780 1.00 0.00 H new ATOM 0 HA VAL A 31 -9.443 -3.114 2.550 1.00 0.00 H new ATOM 0 HB VAL A 31 -8.515 -5.545 0.949 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -9.979 -6.812 2.519 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -8.682 -5.962 3.391 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -10.335 -5.304 3.395 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -10.940 -5.852 0.446 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -11.303 -4.332 1.298 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -10.339 -4.306 -0.198 1.00 0.00 H new ATOM 530 N HIS A 32 -6.295 -4.163 2.092 1.00 0.00 N ATOM 531 CA HIS A 32 -4.983 -4.396 2.803 1.00 0.00 C ATOM 532 C HIS A 32 -5.099 -5.697 3.639 1.00 0.00 C ATOM 533 O HIS A 32 -4.822 -5.723 4.830 1.00 0.00 O ATOM 534 CB HIS A 32 -4.607 -3.173 3.684 1.00 0.00 C ATOM 535 CG HIS A 32 -3.377 -2.508 3.128 1.00 0.00 C ATOM 536 ND1 HIS A 32 -3.440 -1.355 2.363 1.00 0.00 N ATOM 537 CD2 HIS A 32 -2.046 -2.830 3.209 1.00 0.00 C ATOM 538 CE1 HIS A 32 -2.183 -1.028 2.018 1.00 0.00 C ATOM 539 NE2 HIS A 32 -1.295 -1.894 2.507 1.00 0.00 N ATOM 0 H HIS A 32 -6.253 -4.319 1.085 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.180 -4.513 2.075 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.435 -2.464 3.712 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.427 -3.493 4.710 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -4.287 -0.847 2.108 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -1.643 -3.681 3.738 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.924 -0.168 1.418 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.282 -1.874 2.391 1.00 0.00 H new ATOM 547 N ASN A 33 -5.525 -6.783 2.997 1.00 0.00 N ATOM 548 CA ASN A 33 -5.690 -8.099 3.707 1.00 0.00 C ATOM 549 C ASN A 33 -5.693 -9.257 2.684 1.00 0.00 C ATOM 550 O ASN A 33 -6.736 -9.634 2.165 1.00 0.00 O ATOM 551 CB ASN A 33 -7.017 -8.084 4.485 1.00 0.00 C ATOM 552 CG ASN A 33 -7.002 -9.171 5.566 1.00 0.00 C ATOM 553 OD1 ASN A 33 -6.320 -9.044 6.563 1.00 0.00 O ATOM 554 ND2 ASN A 33 -7.733 -10.242 5.414 1.00 0.00 N ATOM 0 H ASN A 33 -5.764 -6.804 2.006 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.860 -8.248 4.398 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -7.169 -7.106 4.942 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -7.850 -8.250 3.802 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -7.730 -10.968 6.131 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -8.307 -10.353 4.578 1.00 0.00 H new ATOM 561 N PHE A 34 -4.532 -9.821 2.397 1.00 0.00 N ATOM 562 CA PHE A 34 -4.447 -10.963 1.415 1.00 0.00 C ATOM 563 C PHE A 34 -3.064 -11.643 1.491 1.00 0.00 C ATOM 564 O PHE A 34 -2.060 -10.942 1.467 1.00 0.00 O ATOM 565 CB PHE A 34 -4.694 -10.443 -0.016 1.00 0.00 C ATOM 566 CG PHE A 34 -5.567 -11.425 -0.767 1.00 0.00 C ATOM 567 CD1 PHE A 34 -4.983 -12.493 -1.462 1.00 0.00 C ATOM 568 CD2 PHE A 34 -6.960 -11.270 -0.766 1.00 0.00 C ATOM 569 CE1 PHE A 34 -5.791 -13.401 -2.154 1.00 0.00 C ATOM 570 CE2 PHE A 34 -7.765 -12.179 -1.459 1.00 0.00 C ATOM 571 CZ PHE A 34 -7.182 -13.245 -2.153 1.00 0.00 C ATOM 572 OXT PHE A 34 -3.036 -12.860 1.564 1.00 0.00 O ATOM 0 H PHE A 34 -3.639 -9.538 2.802 1.00 0.00 H new ATOM 0 HA PHE A 34 -5.211 -11.697 1.671 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -5.175 -9.466 0.019 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -3.745 -10.313 -0.536 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -3.910 -12.615 -1.463 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -7.412 -10.448 -0.230 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -5.341 -14.224 -2.690 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -8.838 -12.058 -1.459 1.00 0.00 H new ATOM 0 HZ PHE A 34 -7.805 -13.947 -2.688 1.00 0.00 H new TER 582 PHE A 34