USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 309 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 34 ASN : amide:sc= -0.309 K(o=-0.54,f=-5) USER MOD Set 1.2: A 38 MET CE :methyl 142:sc= -0.236 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.321 USER MOD Single : A 7 SER OG : rot 59:sc= 0.707 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0988 USER MOD Single : A 13 ASN : amide:sc= -0.0128 K(o=-0.013,f=-1.6) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc=-0.00157 X(o=-0.0016,f=0) USER MOD Single : A 20 ASN : amide:sc= -0.066 X(o=-0.066,f=0) USER MOD Single : A 23 LYS NZ :NH3+ -136:sc= 0.271 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.675 X(o=-0.67,f=-0.42) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= 0.263 X(o=0.26,f=-0.087) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 4 -14.718 20.597 10.589 1.00 0.00 N ATOM 2 CA PHE A 4 -14.666 20.341 9.120 1.00 0.00 C ATOM 3 C PHE A 4 -13.497 21.082 8.470 1.00 0.00 C ATOM 4 O PHE A 4 -13.045 22.107 8.983 1.00 0.00 O ATOM 5 CB PHE A 4 -15.991 20.792 8.491 1.00 0.00 C ATOM 6 CG PHE A 4 -17.190 20.055 9.016 1.00 0.00 C ATOM 7 CD1 PHE A 4 -17.420 18.736 8.659 1.00 0.00 C ATOM 8 CD2 PHE A 4 -18.087 20.681 9.867 1.00 0.00 C ATOM 9 CE1 PHE A 4 -18.522 18.055 9.143 1.00 0.00 C ATOM 10 CE2 PHE A 4 -19.190 20.005 10.353 1.00 0.00 C ATOM 11 CZ PHE A 4 -19.407 18.691 9.990 1.00 0.00 C ATOM 0 HA PHE A 4 -14.516 19.275 8.952 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -16.124 21.859 8.671 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -15.936 20.655 7.411 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -16.731 18.234 7.996 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -17.922 21.709 10.154 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -18.690 17.027 8.859 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -19.881 20.504 11.016 1.00 0.00 H new ATOM 0 HZ PHE A 4 -20.269 18.161 10.368 1.00 0.00 H new ATOM 23 N THR A 5 -13.011 20.556 7.346 1.00 0.00 N ATOM 24 CA THR A 5 -11.889 21.171 6.631 1.00 0.00 C ATOM 25 C THR A 5 -11.916 20.805 5.150 1.00 0.00 C ATOM 26 O THR A 5 -11.754 19.639 4.787 1.00 0.00 O ATOM 27 CB THR A 5 -10.553 20.736 7.248 1.00 0.00 C ATOM 28 OG1 THR A 5 -10.619 20.747 8.663 1.00 0.00 O ATOM 29 CG2 THR A 5 -9.391 21.617 6.845 1.00 0.00 C ATOM 0 H THR A 5 -13.374 19.708 6.911 1.00 0.00 H new ATOM 0 HA THR A 5 -11.989 22.252 6.724 1.00 0.00 H new ATOM 0 HB THR A 5 -10.381 19.729 6.867 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.757 20.465 9.033 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.478 21.253 7.316 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.275 21.593 5.762 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.582 22.641 7.166 1.00 0.00 H new ATOM 37 N LEU A 6 -12.114 21.806 4.294 1.00 0.00 N ATOM 38 CA LEU A 6 -12.155 21.584 2.847 1.00 0.00 C ATOM 39 C LEU A 6 -10.745 21.349 2.290 1.00 0.00 C ATOM 40 O LEU A 6 -10.244 22.123 1.473 1.00 0.00 O ATOM 41 CB LEU A 6 -12.825 22.775 2.142 1.00 0.00 C ATOM 42 CG LEU A 6 -12.236 24.152 2.467 1.00 0.00 C ATOM 43 CD1 LEU A 6 -11.897 24.902 1.190 1.00 0.00 C ATOM 44 CD2 LEU A 6 -13.203 24.962 3.315 1.00 0.00 C ATOM 0 H LEU A 6 -12.248 22.777 4.575 1.00 0.00 H new ATOM 0 HA LEU A 6 -12.747 20.689 2.654 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -12.764 22.618 1.065 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -13.883 22.781 2.404 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.318 24.005 3.036 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -11.480 25.877 1.441 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -11.167 24.332 0.616 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -12.801 25.036 0.596 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -12.766 25.936 3.535 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -14.138 25.098 2.771 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -13.399 24.434 4.248 1.00 0.00 H new ATOM 56 N SER A 7 -10.104 20.274 2.750 1.00 0.00 N ATOM 57 CA SER A 7 -8.751 19.937 2.310 1.00 0.00 C ATOM 58 C SER A 7 -8.557 18.420 2.211 1.00 0.00 C ATOM 59 O SER A 7 -7.609 17.867 2.775 1.00 0.00 O ATOM 60 CB SER A 7 -7.720 20.544 3.273 1.00 0.00 C ATOM 61 OG SER A 7 -7.698 19.848 4.512 1.00 0.00 O ATOM 0 H SER A 7 -10.500 19.622 3.427 1.00 0.00 H new ATOM 0 HA SER A 7 -8.604 20.357 1.315 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.730 20.511 2.817 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.956 21.594 3.447 1.00 0.00 H new ATOM 0 HG SER A 7 -7.484 18.905 4.354 1.00 0.00 H new ATOM 67 N LEU A 8 -9.457 17.751 1.491 1.00 0.00 N ATOM 68 CA LEU A 8 -9.374 16.299 1.321 1.00 0.00 C ATOM 69 C LEU A 8 -9.198 15.912 -0.150 1.00 0.00 C ATOM 70 O LEU A 8 -9.697 14.878 -0.599 1.00 0.00 O ATOM 71 CB LEU A 8 -10.617 15.623 1.911 1.00 0.00 C ATOM 72 CG LEU A 8 -10.510 15.251 3.389 1.00 0.00 C ATOM 73 CD1 LEU A 8 -11.890 15.164 4.018 1.00 0.00 C ATOM 74 CD2 LEU A 8 -9.769 13.934 3.556 1.00 0.00 C ATOM 0 H LEU A 8 -10.248 18.187 1.018 1.00 0.00 H new ATOM 0 HA LEU A 8 -8.493 15.950 1.859 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -11.470 16.288 1.780 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -10.827 14.719 1.339 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.946 16.032 3.898 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -11.794 14.898 5.071 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -12.391 16.128 3.932 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -12.477 14.403 3.504 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.703 13.686 4.615 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.307 13.145 3.031 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -8.765 14.026 3.141 1.00 0.00 H new ATOM 86 N ASP A 9 -8.464 16.737 -0.887 1.00 0.00 N ATOM 87 CA ASP A 9 -8.201 16.482 -2.301 1.00 0.00 C ATOM 88 C ASP A 9 -6.885 15.711 -2.468 1.00 0.00 C ATOM 89 O ASP A 9 -5.934 16.200 -3.078 1.00 0.00 O ATOM 90 CB ASP A 9 -8.171 17.805 -3.080 1.00 0.00 C ATOM 91 CG ASP A 9 -8.612 17.641 -4.520 1.00 0.00 C ATOM 92 OD1 ASP A 9 -9.750 17.179 -4.747 1.00 0.00 O ATOM 93 OD2 ASP A 9 -7.819 17.978 -5.424 1.00 0.00 O ATOM 0 H ASP A 9 -8.038 17.592 -0.529 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.004 15.867 -2.707 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.819 18.529 -2.585 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -7.161 18.213 -3.057 1.00 0.00 H new ATOM 98 N VAL A 10 -6.863 14.493 -1.912 1.00 0.00 N ATOM 99 CA VAL A 10 -5.703 13.592 -1.961 1.00 0.00 C ATOM 100 C VAL A 10 -4.370 14.347 -2.123 1.00 0.00 C ATOM 101 O VAL A 10 -3.739 14.316 -3.183 1.00 0.00 O ATOM 102 CB VAL A 10 -5.890 12.558 -3.090 1.00 0.00 C ATOM 103 CG1 VAL A 10 -4.611 11.775 -3.356 1.00 0.00 C ATOM 104 CG2 VAL A 10 -7.030 11.607 -2.756 1.00 0.00 C ATOM 0 H VAL A 10 -7.659 14.100 -1.410 1.00 0.00 H new ATOM 0 HA VAL A 10 -5.649 13.076 -1.002 1.00 0.00 H new ATOM 0 HB VAL A 10 -6.138 13.106 -3.999 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.784 11.057 -4.158 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.818 12.463 -3.650 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.315 11.244 -2.451 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -7.149 10.884 -3.563 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.805 11.082 -1.828 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -7.954 12.174 -2.638 1.00 0.00 H new ATOM 114 N PRO A 11 -3.927 15.045 -1.056 1.00 0.00 N ATOM 115 CA PRO A 11 -2.673 15.813 -1.074 1.00 0.00 C ATOM 116 C PRO A 11 -1.425 14.929 -0.965 1.00 0.00 C ATOM 117 O PRO A 11 -1.519 13.715 -0.762 1.00 0.00 O ATOM 118 CB PRO A 11 -2.808 16.712 0.156 1.00 0.00 C ATOM 119 CG PRO A 11 -3.658 15.933 1.099 1.00 0.00 C ATOM 120 CD PRO A 11 -4.616 15.145 0.247 1.00 0.00 C ATOM 0 HA PRO A 11 -2.539 16.353 -2.011 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.834 16.936 0.592 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.270 17.666 -0.099 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -3.050 15.271 1.715 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -4.195 16.596 1.778 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.813 14.161 0.672 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.577 15.650 0.154 1.00 0.00 H new ATOM 128 N THR A 12 -0.253 15.553 -1.100 1.00 0.00 N ATOM 129 CA THR A 12 1.029 14.841 -1.022 1.00 0.00 C ATOM 130 C THR A 12 1.105 13.949 0.218 1.00 0.00 C ATOM 131 O THR A 12 1.513 12.790 0.126 1.00 0.00 O ATOM 132 CB THR A 12 2.200 15.833 -1.018 1.00 0.00 C ATOM 133 OG1 THR A 12 1.742 17.157 -1.231 1.00 0.00 O ATOM 134 CG2 THR A 12 3.235 15.535 -2.078 1.00 0.00 C ATOM 0 H THR A 12 -0.163 16.556 -1.265 1.00 0.00 H new ATOM 0 HA THR A 12 1.099 14.205 -1.904 1.00 0.00 H new ATOM 0 HB THR A 12 2.661 15.729 -0.036 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.505 17.772 -1.223 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.036 16.272 -2.022 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.647 14.539 -1.915 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.770 15.578 -3.063 1.00 0.00 H new ATOM 142 N ASN A 13 0.708 14.491 1.373 1.00 0.00 N ATOM 143 CA ASN A 13 0.732 13.733 2.629 1.00 0.00 C ATOM 144 C ASN A 13 -0.011 12.413 2.492 1.00 0.00 C ATOM 145 O ASN A 13 0.377 11.393 3.065 1.00 0.00 O ATOM 146 CB ASN A 13 0.141 14.564 3.774 1.00 0.00 C ATOM 147 CG ASN A 13 1.030 15.726 4.176 1.00 0.00 C ATOM 148 OD1 ASN A 13 1.929 16.122 3.439 1.00 0.00 O ATOM 149 ND2 ASN A 13 0.783 16.282 5.353 1.00 0.00 N ATOM 0 H ASN A 13 0.367 15.448 1.465 1.00 0.00 H new ATOM 0 HA ASN A 13 1.773 13.510 2.862 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -0.835 14.946 3.474 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.021 13.920 4.638 1.00 0.00 H new ATOM 0 HD21 ASN A 13 1.349 17.067 5.675 1.00 0.00 H new ATOM 0 HD22 ASN A 13 0.027 15.925 5.937 1.00 0.00 H new ATOM 156 N ILE A 14 -1.062 12.451 1.705 1.00 0.00 N ATOM 157 CA ILE A 14 -1.879 11.281 1.434 1.00 0.00 C ATOM 158 C ILE A 14 -1.260 10.460 0.307 1.00 0.00 C ATOM 159 O ILE A 14 -1.069 9.252 0.442 1.00 0.00 O ATOM 160 CB ILE A 14 -3.316 11.714 1.071 1.00 0.00 C ATOM 161 CG1 ILE A 14 -4.192 11.762 2.323 1.00 0.00 C ATOM 162 CG2 ILE A 14 -3.937 10.792 0.030 1.00 0.00 C ATOM 163 CD1 ILE A 14 -4.042 13.038 3.123 1.00 0.00 C ATOM 0 H ILE A 14 -1.379 13.296 1.231 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.922 10.659 2.328 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.257 12.713 0.638 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.236 11.648 2.030 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.946 10.913 2.961 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.948 11.130 -0.199 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.334 10.810 -0.878 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.974 9.775 0.421 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.694 12.999 3.996 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.007 13.144 3.448 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.317 13.891 2.503 1.00 0.00 H new ATOM 175 N MET A 15 -0.920 11.129 -0.797 1.00 0.00 N ATOM 176 CA MET A 15 -0.298 10.468 -1.935 1.00 0.00 C ATOM 177 C MET A 15 0.947 9.696 -1.491 1.00 0.00 C ATOM 178 O MET A 15 1.126 8.529 -1.850 1.00 0.00 O ATOM 179 CB MET A 15 0.065 11.505 -2.997 1.00 0.00 C ATOM 180 CG MET A 15 -0.525 11.207 -4.364 1.00 0.00 C ATOM 181 SD MET A 15 0.736 10.830 -5.597 1.00 0.00 S ATOM 182 CE MET A 15 1.081 12.467 -6.241 1.00 0.00 C ATOM 0 H MET A 15 -1.067 12.130 -0.922 1.00 0.00 H new ATOM 0 HA MET A 15 -1.004 9.756 -2.362 1.00 0.00 H new ATOM 0 HB2 MET A 15 -0.279 12.486 -2.668 1.00 0.00 H new ATOM 0 HB3 MET A 15 1.150 11.560 -3.083 1.00 0.00 H new ATOM 0 HG2 MET A 15 -1.212 10.365 -4.283 1.00 0.00 H new ATOM 0 HG3 MET A 15 -1.110 12.064 -4.698 1.00 0.00 H new ATOM 0 HE1 MET A 15 1.845 12.400 -7.016 1.00 0.00 H new ATOM 0 HE2 MET A 15 0.170 12.891 -6.665 1.00 0.00 H new ATOM 0 HE3 MET A 15 1.438 13.107 -5.435 1.00 0.00 H new ATOM 192 N ASN A 16 1.794 10.350 -0.690 1.00 0.00 N ATOM 193 CA ASN A 16 3.008 9.725 -0.178 1.00 0.00 C ATOM 194 C ASN A 16 2.672 8.455 0.603 1.00 0.00 C ATOM 195 O ASN A 16 3.268 7.399 0.377 1.00 0.00 O ATOM 196 CB ASN A 16 3.779 10.719 0.703 1.00 0.00 C ATOM 197 CG ASN A 16 4.759 10.041 1.640 1.00 0.00 C ATOM 198 OD1 ASN A 16 5.855 9.661 1.239 1.00 0.00 O ATOM 199 ND2 ASN A 16 4.368 9.882 2.895 1.00 0.00 N ATOM 0 H ASN A 16 1.657 11.313 -0.384 1.00 0.00 H new ATOM 0 HA ASN A 16 3.640 9.444 -1.020 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.319 11.419 0.065 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.070 11.304 1.289 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.986 9.429 3.568 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.449 10.212 3.188 1.00 0.00 H new ATOM 206 N LEU A 17 1.701 8.560 1.508 1.00 0.00 N ATOM 207 CA LEU A 17 1.279 7.410 2.302 1.00 0.00 C ATOM 208 C LEU A 17 0.608 6.366 1.410 1.00 0.00 C ATOM 209 O LEU A 17 0.875 5.170 1.538 1.00 0.00 O ATOM 210 CB LEU A 17 0.361 7.848 3.456 1.00 0.00 C ATOM 211 CG LEU A 17 -1.141 7.727 3.195 1.00 0.00 C ATOM 212 CD1 LEU A 17 -1.656 6.368 3.639 1.00 0.00 C ATOM 213 CD2 LEU A 17 -1.897 8.839 3.903 1.00 0.00 C ATOM 0 H LEU A 17 1.195 9.423 1.708 1.00 0.00 H new ATOM 0 HA LEU A 17 2.161 6.950 2.748 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.607 7.254 4.336 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.586 8.886 3.700 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.309 7.823 2.122 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.727 6.303 3.444 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.138 5.584 3.086 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.473 6.240 4.706 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.964 8.736 3.706 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.719 8.774 4.976 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.551 9.805 3.536 1.00 0.00 H new ATOM 225 N LEU A 18 -0.240 6.823 0.485 1.00 0.00 N ATOM 226 CA LEU A 18 -0.919 5.918 -0.440 1.00 0.00 C ATOM 227 C LEU A 18 0.102 5.162 -1.287 1.00 0.00 C ATOM 228 O LEU A 18 0.018 3.939 -1.431 1.00 0.00 O ATOM 229 CB LEU A 18 -1.887 6.692 -1.342 1.00 0.00 C ATOM 230 CG LEU A 18 -3.134 7.242 -0.646 1.00 0.00 C ATOM 231 CD1 LEU A 18 -4.046 7.926 -1.652 1.00 0.00 C ATOM 232 CD2 LEU A 18 -3.880 6.133 0.076 1.00 0.00 C ATOM 0 H LEU A 18 -0.470 7.809 0.359 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.493 5.198 0.144 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.348 7.524 -1.796 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.204 6.037 -2.154 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.816 7.978 0.092 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.928 8.311 -1.140 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.512 8.750 -2.126 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.353 7.208 -2.412 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.763 6.546 0.564 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.185 5.372 -0.642 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.228 5.684 0.825 1.00 0.00 H new ATOM 244 N PHE A 19 1.076 5.896 -1.826 1.00 0.00 N ATOM 245 CA PHE A 19 2.131 5.304 -2.645 1.00 0.00 C ATOM 246 C PHE A 19 2.855 4.195 -1.887 1.00 0.00 C ATOM 247 O PHE A 19 3.127 3.130 -2.442 1.00 0.00 O ATOM 248 CB PHE A 19 3.139 6.375 -3.062 1.00 0.00 C ATOM 249 CG PHE A 19 3.733 6.146 -4.424 1.00 0.00 C ATOM 250 CD1 PHE A 19 2.959 6.281 -5.566 1.00 0.00 C ATOM 251 CD2 PHE A 19 5.066 5.793 -4.563 1.00 0.00 C ATOM 252 CE1 PHE A 19 3.503 6.069 -6.819 1.00 0.00 C ATOM 253 CE2 PHE A 19 5.616 5.580 -5.813 1.00 0.00 C ATOM 254 CZ PHE A 19 4.833 5.718 -6.942 1.00 0.00 C ATOM 0 H PHE A 19 1.155 6.906 -1.709 1.00 0.00 H new ATOM 0 HA PHE A 19 1.665 4.875 -3.532 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.649 7.348 -3.048 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.942 6.412 -2.326 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.918 6.555 -5.476 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.683 5.683 -3.683 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.889 6.178 -7.701 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.656 5.306 -5.907 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.260 5.552 -7.920 1.00 0.00 H new ATOM 264 N ASN A 20 3.163 4.457 -0.618 1.00 0.00 N ATOM 265 CA ASN A 20 3.859 3.480 0.217 1.00 0.00 C ATOM 266 C ASN A 20 2.916 2.365 0.660 1.00 0.00 C ATOM 267 O ASN A 20 3.262 1.186 0.575 1.00 0.00 O ATOM 268 CB ASN A 20 4.483 4.161 1.430 1.00 0.00 C ATOM 269 CG ASN A 20 5.866 3.625 1.747 1.00 0.00 C ATOM 270 OD1 ASN A 20 6.092 3.052 2.809 1.00 0.00 O ATOM 271 ND2 ASN A 20 6.799 3.806 0.825 1.00 0.00 N ATOM 0 H ASN A 20 2.942 5.334 -0.147 1.00 0.00 H new ATOM 0 HA ASN A 20 4.654 3.034 -0.380 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.545 5.234 1.249 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.835 4.021 2.295 1.00 0.00 H new ATOM 0 HD21 ASN A 20 7.747 3.464 0.984 1.00 0.00 H new ATOM 0 HD22 ASN A 20 6.570 4.287 -0.045 1.00 0.00 H new ATOM 278 N ILE A 21 1.719 2.738 1.119 1.00 0.00 N ATOM 279 CA ILE A 21 0.731 1.750 1.551 1.00 0.00 C ATOM 280 C ILE A 21 0.544 0.697 0.465 1.00 0.00 C ATOM 281 O ILE A 21 0.802 -0.486 0.694 1.00 0.00 O ATOM 282 CB ILE A 21 -0.629 2.407 1.894 1.00 0.00 C ATOM 283 CG1 ILE A 21 -0.567 3.060 3.277 1.00 0.00 C ATOM 284 CG2 ILE A 21 -1.759 1.383 1.845 1.00 0.00 C ATOM 285 CD1 ILE A 21 -0.273 2.086 4.400 1.00 0.00 C ATOM 0 H ILE A 21 1.413 3.708 1.200 1.00 0.00 H new ATOM 0 HA ILE A 21 1.106 1.278 2.459 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.833 3.175 1.148 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.201 3.834 3.269 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.517 3.556 3.478 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.703 1.871 2.090 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.820 0.956 0.844 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.563 0.590 2.566 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.245 2.622 5.349 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.053 1.326 4.436 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.691 1.608 4.224 1.00 0.00 H new ATOM 297 N ALA A 22 0.139 1.136 -0.730 1.00 0.00 N ATOM 298 CA ALA A 22 -0.034 0.221 -1.857 1.00 0.00 C ATOM 299 C ALA A 22 1.261 -0.557 -2.101 1.00 0.00 C ATOM 300 O ALA A 22 1.239 -1.750 -2.415 1.00 0.00 O ATOM 301 CB ALA A 22 -0.446 0.993 -3.106 1.00 0.00 C ATOM 0 H ALA A 22 -0.073 2.111 -0.939 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.826 -0.490 -1.620 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.571 0.300 -3.938 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.387 1.510 -2.920 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.326 1.722 -3.354 1.00 0.00 H new ATOM 307 N LYS A 23 2.389 0.133 -1.921 1.00 0.00 N ATOM 308 CA LYS A 23 3.708 -0.467 -2.088 1.00 0.00 C ATOM 309 C LYS A 23 3.882 -1.665 -1.155 1.00 0.00 C ATOM 310 O LYS A 23 4.071 -2.790 -1.612 1.00 0.00 O ATOM 311 CB LYS A 23 4.794 0.583 -1.810 1.00 0.00 C ATOM 312 CG LYS A 23 5.969 0.544 -2.774 1.00 0.00 C ATOM 313 CD LYS A 23 5.521 0.633 -4.229 1.00 0.00 C ATOM 314 CE LYS A 23 4.756 1.919 -4.505 1.00 0.00 C ATOM 315 NZ LYS A 23 4.667 2.210 -5.966 1.00 0.00 N ATOM 0 H LYS A 23 2.411 1.118 -1.657 1.00 0.00 H new ATOM 0 HA LYS A 23 3.803 -0.820 -3.115 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.342 1.574 -1.848 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.167 0.442 -0.796 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.646 1.369 -2.553 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.530 -0.378 -2.624 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.392 0.581 -4.882 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.891 -0.224 -4.469 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.752 1.841 -4.088 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.247 2.750 -3.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.862 3.218 -6.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.365 1.633 -6.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.712 1.982 -6.308 1.00 0.00 H new ATOM 329 N ALA A 24 3.809 -1.418 0.150 1.00 0.00 N ATOM 330 CA ALA A 24 3.958 -2.484 1.140 1.00 0.00 C ATOM 331 C ALA A 24 2.773 -3.453 1.118 1.00 0.00 C ATOM 332 O ALA A 24 2.959 -4.661 1.283 1.00 0.00 O ATOM 333 CB ALA A 24 4.134 -1.888 2.530 1.00 0.00 C ATOM 0 H ALA A 24 3.648 -0.492 0.547 1.00 0.00 H new ATOM 0 HA ALA A 24 4.849 -3.055 0.880 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.244 -2.691 3.259 1.00 0.00 H new ATOM 0 HB2 ALA A 24 5.024 -1.259 2.546 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.260 -1.287 2.781 1.00 0.00 H new ATOM 339 N LYS A 25 1.559 -2.933 0.907 1.00 0.00 N ATOM 340 CA LYS A 25 0.371 -3.777 0.865 1.00 0.00 C ATOM 341 C LYS A 25 0.475 -4.794 -0.259 1.00 0.00 C ATOM 342 O LYS A 25 0.212 -5.980 -0.055 1.00 0.00 O ATOM 343 CB LYS A 25 -0.892 -2.931 0.699 1.00 0.00 C ATOM 344 CG LYS A 25 -1.954 -3.225 1.742 1.00 0.00 C ATOM 345 CD LYS A 25 -3.177 -3.892 1.124 1.00 0.00 C ATOM 346 CE LYS A 25 -4.462 -3.174 1.501 1.00 0.00 C ATOM 347 NZ LYS A 25 -4.790 -3.344 2.947 1.00 0.00 N ATOM 0 H LYS A 25 1.379 -1.939 0.764 1.00 0.00 H new ATOM 0 HA LYS A 25 0.305 -4.312 1.812 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.623 -1.876 0.752 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.309 -3.105 -0.293 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.537 -3.872 2.514 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.252 -2.297 2.230 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.074 -3.907 0.039 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.230 -4.930 1.453 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.365 -2.113 1.273 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.283 -3.557 0.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.673 -2.840 3.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.907 -4.355 3.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.018 -2.956 3.526 1.00 0.00 H new ATOM 361 N ASN A 26 0.881 -4.338 -1.441 1.00 0.00 N ATOM 362 CA ASN A 26 1.031 -5.243 -2.578 1.00 0.00 C ATOM 363 C ASN A 26 2.252 -6.143 -2.375 1.00 0.00 C ATOM 364 O ASN A 26 2.191 -7.346 -2.617 1.00 0.00 O ATOM 365 CB ASN A 26 1.114 -4.457 -3.901 1.00 0.00 C ATOM 366 CG ASN A 26 2.513 -4.394 -4.484 1.00 0.00 C ATOM 367 OD1 ASN A 26 2.906 -5.246 -5.273 1.00 0.00 O ATOM 368 ND2 ASN A 26 3.271 -3.384 -4.095 1.00 0.00 N ATOM 0 H ASN A 26 1.109 -3.363 -1.636 1.00 0.00 H new ATOM 0 HA ASN A 26 0.149 -5.881 -2.640 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.446 -4.917 -4.630 1.00 0.00 H new ATOM 0 HB3 ASN A 26 0.753 -3.442 -3.734 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.222 -3.292 -4.453 1.00 0.00 H new ATOM 0 HD22 ASN A 26 2.906 -2.696 -3.436 1.00 0.00 H new ATOM 375 N LEU A 27 3.352 -5.551 -1.907 1.00 0.00 N ATOM 376 CA LEU A 27 4.588 -6.290 -1.651 1.00 0.00 C ATOM 377 C LEU A 27 4.380 -7.403 -0.627 1.00 0.00 C ATOM 378 O LEU A 27 4.699 -8.564 -0.879 1.00 0.00 O ATOM 379 CB LEU A 27 5.694 -5.314 -1.214 1.00 0.00 C ATOM 380 CG LEU A 27 6.547 -5.765 -0.036 1.00 0.00 C ATOM 381 CD1 LEU A 27 7.814 -6.448 -0.521 1.00 0.00 C ATOM 382 CD2 LEU A 27 6.884 -4.588 0.865 1.00 0.00 C ATOM 0 H LEU A 27 3.411 -4.555 -1.696 1.00 0.00 H new ATOM 0 HA LEU A 27 4.899 -6.777 -2.575 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.350 -5.133 -2.065 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.231 -4.360 -0.960 1.00 0.00 H new ATOM 0 HG LEU A 27 5.971 -6.486 0.545 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.409 -6.762 0.336 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.551 -7.320 -1.119 1.00 0.00 H new ATOM 0 HD13 LEU A 27 8.393 -5.752 -1.129 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.494 -4.932 1.700 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.437 -3.841 0.296 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.963 -4.146 1.246 1.00 0.00 H new ATOM 394 N ARG A 28 3.844 -7.038 0.521 1.00 0.00 N ATOM 395 CA ARG A 28 3.589 -8.000 1.599 1.00 0.00 C ATOM 396 C ARG A 28 2.492 -8.992 1.223 1.00 0.00 C ATOM 397 O ARG A 28 2.623 -10.184 1.494 1.00 0.00 O ATOM 398 CB ARG A 28 3.225 -7.275 2.899 1.00 0.00 C ATOM 399 CG ARG A 28 4.230 -7.499 4.019 1.00 0.00 C ATOM 400 CD ARG A 28 3.542 -7.853 5.328 1.00 0.00 C ATOM 401 NE ARG A 28 4.499 -8.299 6.345 1.00 0.00 N ATOM 402 CZ ARG A 28 4.276 -8.264 7.656 1.00 0.00 C ATOM 403 NH1 ARG A 28 3.124 -7.829 8.129 1.00 0.00 N ATOM 404 NH2 ARG A 28 5.209 -8.678 8.492 1.00 0.00 N ATOM 0 H ARG A 28 3.572 -6.080 0.741 1.00 0.00 H new ATOM 0 HA ARG A 28 4.509 -8.563 1.755 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.146 -6.206 2.700 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.242 -7.611 3.230 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.914 -8.300 3.739 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.830 -6.599 4.155 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.997 -6.985 5.698 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.807 -8.639 5.151 1.00 0.00 H new ATOM 0 HE ARG A 28 5.397 -8.661 6.025 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.395 -7.516 7.488 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.962 -7.806 9.136 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.099 -9.024 8.133 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.041 -8.652 9.498 1.00 0.00 H new ATOM 418 N ALA A 29 1.427 -8.513 0.583 1.00 0.00 N ATOM 419 CA ALA A 29 0.341 -9.395 0.171 1.00 0.00 C ATOM 420 C ALA A 29 0.835 -10.373 -0.885 1.00 0.00 C ATOM 421 O ALA A 29 0.512 -11.557 -0.846 1.00 0.00 O ATOM 422 CB ALA A 29 -0.838 -8.586 -0.352 1.00 0.00 C ATOM 0 H ALA A 29 1.295 -7.531 0.341 1.00 0.00 H new ATOM 0 HA ALA A 29 0.002 -9.962 1.038 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.638 -9.262 -0.654 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.201 -7.923 0.433 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.521 -7.993 -1.210 1.00 0.00 H new ATOM 428 N GLN A 30 1.635 -9.864 -1.818 1.00 0.00 N ATOM 429 CA GLN A 30 2.190 -10.692 -2.889 1.00 0.00 C ATOM 430 C GLN A 30 3.269 -11.633 -2.372 1.00 0.00 C ATOM 431 O GLN A 30 3.385 -12.770 -2.830 1.00 0.00 O ATOM 432 CB GLN A 30 2.739 -9.800 -4.008 1.00 0.00 C ATOM 433 CG GLN A 30 3.569 -10.541 -5.045 1.00 0.00 C ATOM 434 CD GLN A 30 3.090 -10.298 -6.464 1.00 0.00 C ATOM 435 OE1 GLN A 30 2.686 -11.224 -7.161 1.00 0.00 O ATOM 436 NE2 GLN A 30 3.134 -9.049 -6.902 1.00 0.00 N ATOM 0 H GLN A 30 1.914 -8.884 -1.856 1.00 0.00 H new ATOM 0 HA GLN A 30 1.386 -11.311 -3.288 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.904 -9.310 -4.509 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.350 -9.014 -3.564 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.610 -10.230 -4.960 1.00 0.00 H new ATOM 0 HG3 GLN A 30 3.537 -11.610 -4.833 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.476 -8.306 -6.292 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.825 -8.830 -7.849 1.00 0.00 H new ATOM 445 N ALA A 31 4.036 -11.162 -1.410 1.00 0.00 N ATOM 446 CA ALA A 31 5.096 -11.963 -0.812 1.00 0.00 C ATOM 447 C ALA A 31 4.503 -12.977 0.159 1.00 0.00 C ATOM 448 O ALA A 31 4.765 -14.177 0.058 1.00 0.00 O ATOM 449 CB ALA A 31 6.109 -11.067 -0.107 1.00 0.00 C ATOM 0 H ALA A 31 3.948 -10.223 -1.021 1.00 0.00 H new ATOM 0 HA ALA A 31 5.615 -12.505 -1.603 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.894 -11.682 0.334 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.550 -10.378 -0.828 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.609 -10.499 0.678 1.00 0.00 H new ATOM 455 N ALA A 32 3.688 -12.483 1.090 1.00 0.00 N ATOM 456 CA ALA A 32 3.041 -13.343 2.080 1.00 0.00 C ATOM 457 C ALA A 32 2.124 -14.378 1.423 1.00 0.00 C ATOM 458 O ALA A 32 2.130 -15.543 1.813 1.00 0.00 O ATOM 459 CB ALA A 32 2.263 -12.503 3.083 1.00 0.00 C ATOM 0 H ALA A 32 3.460 -11.493 1.179 1.00 0.00 H new ATOM 0 HA ALA A 32 3.825 -13.888 2.605 1.00 0.00 H new ATOM 0 HB1 ALA A 32 1.787 -13.157 3.814 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.944 -11.823 3.594 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.500 -11.927 2.560 1.00 0.00 H new ATOM 465 N ALA A 33 1.334 -13.959 0.431 1.00 0.00 N ATOM 466 CA ALA A 33 0.422 -14.879 -0.251 1.00 0.00 C ATOM 467 C ALA A 33 1.178 -15.962 -1.007 1.00 0.00 C ATOM 468 O ALA A 33 0.931 -17.158 -0.829 1.00 0.00 O ATOM 469 CB ALA A 33 -0.507 -14.117 -1.187 1.00 0.00 C ATOM 0 H ALA A 33 1.307 -13.000 0.086 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.181 -15.372 0.512 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.177 -14.818 -1.685 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -1.093 -13.400 -0.613 1.00 0.00 H new ATOM 0 HB3 ALA A 33 0.084 -13.587 -1.934 1.00 0.00 H new ATOM 475 N ASN A 34 2.103 -15.522 -1.837 1.00 0.00 N ATOM 476 CA ASN A 34 2.925 -16.421 -2.638 1.00 0.00 C ATOM 477 C ASN A 34 3.746 -17.350 -1.745 1.00 0.00 C ATOM 478 O ASN A 34 3.812 -18.554 -1.984 1.00 0.00 O ATOM 479 CB ASN A 34 3.840 -15.607 -3.562 1.00 0.00 C ATOM 480 CG ASN A 34 4.946 -16.435 -4.178 1.00 0.00 C ATOM 481 OD1 ASN A 34 4.780 -17.023 -5.242 1.00 0.00 O ATOM 482 ND2 ASN A 34 6.086 -16.484 -3.510 1.00 0.00 N ATOM 0 H ASN A 34 2.309 -14.533 -1.978 1.00 0.00 H new ATOM 0 HA ASN A 34 2.269 -17.041 -3.249 1.00 0.00 H new ATOM 0 HB2 ASN A 34 3.241 -15.162 -4.357 1.00 0.00 H new ATOM 0 HB3 ASN A 34 4.280 -14.786 -2.997 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.869 -17.026 -3.876 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.183 -15.980 -2.628 1.00 0.00 H new ATOM 489 N ALA A 35 4.363 -16.786 -0.709 1.00 0.00 N ATOM 490 CA ALA A 35 5.176 -17.572 0.217 1.00 0.00 C ATOM 491 C ALA A 35 4.346 -18.120 1.390 1.00 0.00 C ATOM 492 O ALA A 35 4.801 -18.119 2.536 1.00 0.00 O ATOM 493 CB ALA A 35 6.342 -16.733 0.724 1.00 0.00 C ATOM 0 H ALA A 35 4.316 -15.791 -0.490 1.00 0.00 H new ATOM 0 HA ALA A 35 5.565 -18.433 -0.326 1.00 0.00 H new ATOM 0 HB1 ALA A 35 6.944 -17.325 1.414 1.00 0.00 H new ATOM 0 HB2 ALA A 35 6.959 -16.420 -0.119 1.00 0.00 H new ATOM 0 HB3 ALA A 35 5.959 -15.853 1.240 1.00 0.00 H new ATOM 499 N HIS A 36 3.132 -18.596 1.099 1.00 0.00 N ATOM 500 CA HIS A 36 2.260 -19.149 2.139 1.00 0.00 C ATOM 501 C HIS A 36 1.148 -20.030 1.557 1.00 0.00 C ATOM 502 O HIS A 36 0.984 -21.179 1.971 1.00 0.00 O ATOM 503 CB HIS A 36 1.649 -18.022 2.975 1.00 0.00 C ATOM 504 CG HIS A 36 1.190 -18.461 4.329 1.00 0.00 C ATOM 505 ND1 HIS A 36 -0.137 -18.639 4.653 1.00 0.00 N ATOM 506 CD2 HIS A 36 1.893 -18.760 5.445 1.00 0.00 C ATOM 507 CE1 HIS A 36 -0.232 -19.029 5.912 1.00 0.00 C ATOM 508 NE2 HIS A 36 0.985 -19.110 6.415 1.00 0.00 N ATOM 0 H HIS A 36 2.733 -18.610 0.160 1.00 0.00 H new ATOM 0 HA HIS A 36 2.880 -19.781 2.775 1.00 0.00 H new ATOM 0 HB2 HIS A 36 2.385 -17.227 3.091 1.00 0.00 H new ATOM 0 HB3 HIS A 36 0.803 -17.597 2.434 1.00 0.00 H new ATOM 0 HD2 HIS A 36 2.967 -18.729 5.553 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -1.149 -19.245 6.439 1.00 0.00 H new ATOM 0 HE2 HIS A 36 1.215 -19.387 7.369 1.00 0.00 H new ATOM 517 N LEU A 37 0.374 -19.491 0.610 1.00 0.00 N ATOM 518 CA LEU A 37 -0.729 -20.246 0.003 1.00 0.00 C ATOM 519 C LEU A 37 -0.266 -21.153 -1.148 1.00 0.00 C ATOM 520 O LEU A 37 -1.059 -21.931 -1.681 1.00 0.00 O ATOM 521 CB LEU A 37 -1.827 -19.289 -0.481 1.00 0.00 C ATOM 522 CG LEU A 37 -1.545 -18.574 -1.806 1.00 0.00 C ATOM 523 CD1 LEU A 37 -2.233 -19.288 -2.957 1.00 0.00 C ATOM 524 CD2 LEU A 37 -2.002 -17.127 -1.736 1.00 0.00 C ATOM 0 H LEU A 37 0.488 -18.544 0.249 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.131 -20.898 0.778 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.755 -19.851 -0.583 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.993 -18.536 0.289 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.469 -18.592 -1.982 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.020 -18.765 -3.889 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.864 -20.311 -3.023 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.309 -19.301 -2.786 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.794 -16.634 -2.685 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.073 -17.093 -1.536 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.467 -16.615 -0.936 1.00 0.00 H new ATOM 536 N MET A 38 1.011 -21.061 -1.521 1.00 0.00 N ATOM 537 CA MET A 38 1.560 -21.883 -2.606 1.00 0.00 C ATOM 538 C MET A 38 1.452 -23.382 -2.312 1.00 0.00 C ATOM 539 O MET A 38 1.495 -24.207 -3.227 1.00 0.00 O ATOM 540 CB MET A 38 3.021 -21.504 -2.872 1.00 0.00 C ATOM 541 CG MET A 38 3.325 -21.237 -4.337 1.00 0.00 C ATOM 542 SD MET A 38 5.091 -21.081 -4.659 1.00 0.00 S ATOM 543 CE MET A 38 5.088 -19.908 -6.014 1.00 0.00 C ATOM 0 H MET A 38 1.685 -20.428 -1.091 1.00 0.00 H new ATOM 0 HA MET A 38 0.963 -21.682 -3.495 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.268 -20.616 -2.291 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.666 -22.307 -2.517 1.00 0.00 H new ATOM 0 HG2 MET A 38 2.919 -22.047 -4.942 1.00 0.00 H new ATOM 0 HG3 MET A 38 2.820 -20.323 -4.649 1.00 0.00 H new ATOM 0 HE1 MET A 38 5.929 -19.223 -5.905 1.00 0.00 H new ATOM 0 HE2 MET A 38 5.177 -20.444 -6.959 1.00 0.00 H new ATOM 0 HE3 MET A 38 4.156 -19.342 -6.004 1.00 0.00 H new ATOM 553 N ALA A 39 1.308 -23.724 -1.038 1.00 0.00 N ATOM 554 CA ALA A 39 1.188 -25.118 -0.617 1.00 0.00 C ATOM 555 C ALA A 39 0.239 -25.259 0.580 1.00 0.00 C ATOM 556 O ALA A 39 0.589 -25.856 1.599 1.00 0.00 O ATOM 557 CB ALA A 39 2.567 -25.679 -0.288 1.00 0.00 C ATOM 0 H ALA A 39 1.271 -23.051 -0.272 1.00 0.00 H new ATOM 0 HA ALA A 39 0.761 -25.692 -1.439 1.00 0.00 H new ATOM 0 HB1 ALA A 39 2.472 -26.719 0.025 1.00 0.00 H new ATOM 0 HB2 ALA A 39 3.203 -25.623 -1.172 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.014 -25.097 0.518 1.00 0.00 H new ATOM 563 N GLN A 40 -0.965 -24.701 0.448 1.00 0.00 N ATOM 564 CA GLN A 40 -1.962 -24.761 1.517 1.00 0.00 C ATOM 565 C GLN A 40 -2.935 -25.928 1.322 1.00 0.00 C ATOM 566 O GLN A 40 -3.346 -26.564 2.296 1.00 0.00 O ATOM 567 CB GLN A 40 -2.736 -23.442 1.600 1.00 0.00 C ATOM 568 CG GLN A 40 -3.128 -23.054 3.021 1.00 0.00 C ATOM 569 CD GLN A 40 -4.586 -23.338 3.330 1.00 0.00 C ATOM 570 OE1 GLN A 40 -5.401 -22.424 3.421 1.00 0.00 O ATOM 571 NE2 GLN A 40 -4.925 -24.609 3.496 1.00 0.00 N ATOM 0 H GLN A 40 -1.273 -24.203 -0.387 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.428 -24.924 2.453 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.129 -22.646 1.169 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.637 -23.520 0.992 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.500 -23.597 3.727 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.930 -21.992 3.170 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.219 -25.340 3.412 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.892 -24.856 3.707 1.00 0.00 H new ATOM 580 N ILE A 41 -3.304 -26.199 0.069 1.00 0.00 N ATOM 581 CA ILE A 41 -4.231 -27.287 -0.249 1.00 0.00 C ATOM 582 C ILE A 41 -3.765 -28.062 -1.483 1.00 0.00 C ATOM 583 O ILE A 41 -3.329 -27.414 -2.460 1.00 0.00 O ATOM 584 CB ILE A 41 -5.665 -26.762 -0.493 1.00 0.00 C ATOM 585 CG1 ILE A 41 -6.115 -25.854 0.655 1.00 0.00 C ATOM 586 CG2 ILE A 41 -6.637 -27.921 -0.658 1.00 0.00 C ATOM 587 CD1 ILE A 41 -6.182 -24.390 0.278 1.00 0.00 C ATOM 588 OXT ILE A 41 -3.841 -29.309 -1.461 1.00 0.00 O ATOM 0 H ILE A 41 -2.974 -25.679 -0.744 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.243 -27.952 0.614 1.00 0.00 H new ATOM 0 HB ILE A 41 -5.659 -26.177 -1.413 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -7.097 -26.177 0.999 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -5.428 -25.974 1.493 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -7.641 -27.532 -0.829 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -6.334 -28.531 -1.509 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -6.633 -28.531 0.245 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -6.508 -23.807 1.139 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -5.196 -24.050 -0.038 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -6.891 -24.257 -0.539 1.00 0.00 H new TER 600 ILE A 41