USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 481 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 1 MET CE :methyl 145:sc= -2.29! (180deg=-2.47) USER MOD Set 1.2: A 45 HIS :FLIP no HE2:sc= -1.19 F(o=-4.2,f=-3.5) USER MOD Set 2.1: A 18 SER OG : rot 180:sc= -2.03! USER MOD Set 2.2: A 22 ASN : amide:sc= 0.0242 X(o=-2,f=-2) USER MOD Set 2.3: A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc=-0.00309 USER MOD Single : A 15 THR OG1 : rot 180:sc=1.24e-05 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0478 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -2.18! C(o=-2.2!,f=-3!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -171:sc=-0.00244 (180deg=-0.048) USER MOD Single : A 34 THR OG1 : rot 150:sc= -0.158 USER MOD Single : A 37 LYS NZ :NH3+ -167:sc= 1.29 (180deg=1.01) USER MOD Single : A 39 MET CE :methyl -136:sc= -7.03! (180deg=-10.6!) USER MOD Single : A 46 ASN : amide:sc= 0.0208 X(o=0.021,f=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -0.262 X(o=-0.26,f=-0.09) USER MOD Single : A 50 ASN : amide:sc= 0.0825 X(o=0.083,f=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -2.012 14.026 2.176 1.00 0.00 N ATOM 2 CA MET A 1 -1.555 12.621 2.380 1.00 0.00 C ATOM 3 C MET A 1 -1.452 11.905 1.021 1.00 0.00 C ATOM 4 O MET A 1 -2.355 11.205 0.608 1.00 0.00 O ATOM 5 CB MET A 1 -2.512 11.887 3.336 1.00 0.00 C ATOM 6 CG MET A 1 -1.733 11.334 4.535 1.00 0.00 C ATOM 7 SD MET A 1 -0.867 9.823 4.041 1.00 0.00 S ATOM 8 CE MET A 1 0.637 10.036 5.030 1.00 0.00 C ATOM 0 H1 MET A 1 -2.080 14.506 3.096 1.00 0.00 H new ATOM 0 H2 MET A 1 -1.330 14.529 1.573 1.00 0.00 H new ATOM 0 H3 MET A 1 -2.945 14.024 1.716 1.00 0.00 H new ATOM 0 HA MET A 1 -0.566 12.621 2.838 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.289 12.569 3.680 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.012 11.074 2.810 1.00 0.00 H new ATOM 0 HG2 MET A 1 -1.019 12.076 4.893 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.414 11.123 5.360 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.988 9.063 5.373 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.409 10.506 4.421 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.420 10.667 5.891 1.00 0.00 H new ATOM 20 N LYS A 2 -0.352 12.083 0.327 1.00 0.00 N ATOM 21 CA LYS A 2 -0.122 11.442 -1.009 1.00 0.00 C ATOM 22 C LYS A 2 0.595 10.090 -0.836 1.00 0.00 C ATOM 23 O LYS A 2 1.034 9.742 0.246 1.00 0.00 O ATOM 24 CB LYS A 2 0.740 12.370 -1.878 1.00 0.00 C ATOM 25 CG LYS A 2 -0.115 13.495 -2.479 1.00 0.00 C ATOM 26 CD LYS A 2 0.623 14.837 -2.380 1.00 0.00 C ATOM 27 CE LYS A 2 0.407 15.672 -3.650 1.00 0.00 C ATOM 28 NZ LYS A 2 1.435 15.340 -4.682 1.00 0.00 N ATOM 0 H LYS A 2 0.422 12.667 0.643 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.085 11.273 -1.491 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.543 12.797 -1.278 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.210 11.796 -2.677 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.340 13.272 -3.522 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.068 13.557 -1.954 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.267 15.390 -1.511 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.688 14.661 -2.231 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.590 15.485 -4.049 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.459 16.733 -3.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.271 15.915 -5.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.383 15.541 -4.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.367 14.332 -4.928 1.00 0.00 H new ATOM 42 N LEU A 3 0.719 9.339 -1.908 1.00 0.00 N ATOM 43 CA LEU A 3 1.405 8.006 -1.879 1.00 0.00 C ATOM 44 C LEU A 3 2.892 8.202 -1.553 1.00 0.00 C ATOM 45 O LEU A 3 3.438 7.470 -0.747 1.00 0.00 O ATOM 46 CB LEU A 3 1.306 7.352 -3.263 1.00 0.00 C ATOM 47 CG LEU A 3 0.888 5.884 -3.160 1.00 0.00 C ATOM 48 CD1 LEU A 3 0.760 5.299 -4.568 1.00 0.00 C ATOM 49 CD2 LEU A 3 1.948 5.077 -2.404 1.00 0.00 C ATOM 0 H LEU A 3 0.363 9.604 -2.826 1.00 0.00 H new ATOM 0 HA LEU A 3 0.930 7.378 -1.125 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.584 7.895 -3.873 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.268 7.423 -3.770 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.062 5.830 -2.628 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.462 4.253 -4.502 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.007 5.856 -5.126 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.719 5.371 -5.081 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.635 4.035 -2.340 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.898 5.138 -2.934 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.066 5.483 -1.399 1.00 0.00 H new ATOM 61 N ASP A 4 3.509 9.180 -2.188 1.00 0.00 N ATOM 62 CA ASP A 4 4.958 9.501 -1.991 1.00 0.00 C ATOM 63 C ASP A 4 5.309 9.720 -0.513 1.00 0.00 C ATOM 64 O ASP A 4 6.226 9.084 -0.028 1.00 0.00 O ATOM 65 CB ASP A 4 5.342 10.752 -2.797 1.00 0.00 C ATOM 66 CG ASP A 4 6.741 10.643 -3.429 1.00 0.00 C ATOM 67 OD1 ASP A 4 7.653 10.105 -2.812 1.00 0.00 O ATOM 68 OD2 ASP A 4 6.880 11.109 -4.548 1.00 0.00 O ATOM 0 H ASP A 4 3.043 9.789 -2.860 1.00 0.00 H new ATOM 0 HA ASP A 4 5.525 8.641 -2.347 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.604 10.914 -3.583 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.309 11.624 -2.144 1.00 0.00 H new ATOM 73 N GLU A 5 4.614 10.587 0.195 1.00 0.00 N ATOM 74 CA GLU A 5 4.918 10.836 1.635 1.00 0.00 C ATOM 75 C GLU A 5 4.819 9.543 2.449 1.00 0.00 C ATOM 76 O GLU A 5 5.656 9.297 3.299 1.00 0.00 O ATOM 77 CB GLU A 5 4.015 11.951 2.149 1.00 0.00 C ATOM 78 CG GLU A 5 2.531 11.603 2.179 1.00 0.00 C ATOM 79 CD GLU A 5 1.766 12.839 2.670 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.401 13.657 1.837 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.547 12.958 3.864 1.00 0.00 O ATOM 0 H GLU A 5 3.839 11.137 -0.176 1.00 0.00 H new ATOM 0 HA GLU A 5 5.949 11.171 1.750 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.332 12.222 3.156 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.156 12.832 1.523 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.188 11.311 1.187 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.351 10.755 2.840 1.00 0.00 H new ATOM 88 N ILE A 6 3.824 8.732 2.171 1.00 0.00 N ATOM 89 CA ILE A 6 3.609 7.422 2.863 1.00 0.00 C ATOM 90 C ILE A 6 4.835 6.531 2.604 1.00 0.00 C ATOM 91 O ILE A 6 5.232 5.775 3.474 1.00 0.00 O ATOM 92 CB ILE A 6 2.349 6.782 2.268 1.00 0.00 C ATOM 93 CG1 ILE A 6 1.161 7.702 2.554 1.00 0.00 C ATOM 94 CG2 ILE A 6 2.073 5.401 2.865 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.065 7.214 1.789 1.00 0.00 C ATOM 0 H ILE A 6 3.122 8.937 1.460 1.00 0.00 H new ATOM 0 HA ILE A 6 3.483 7.551 3.938 1.00 0.00 H new ATOM 0 HB ILE A 6 2.499 6.653 1.196 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.951 7.719 3.623 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.401 8.724 2.261 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.172 4.984 2.416 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.917 4.742 2.663 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.933 5.492 3.942 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.909 7.872 1.996 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.147 7.221 0.720 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.310 6.200 2.104 1.00 0.00 H new ATOM 107 N ALA A 7 5.422 6.632 1.429 1.00 0.00 N ATOM 108 CA ALA A 7 6.624 5.819 1.075 1.00 0.00 C ATOM 109 C ALA A 7 7.803 6.302 1.926 1.00 0.00 C ATOM 110 O ALA A 7 8.467 5.493 2.541 1.00 0.00 O ATOM 111 CB ALA A 7 6.943 5.966 -0.417 1.00 0.00 C ATOM 0 H ALA A 7 5.107 7.259 0.689 1.00 0.00 H new ATOM 0 HA ALA A 7 6.433 4.765 1.275 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.821 5.369 -0.662 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.093 5.621 -1.006 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.142 7.013 -0.645 1.00 0.00 H new ATOM 117 N ARG A 8 8.051 7.593 1.962 1.00 0.00 N ATOM 118 CA ARG A 8 9.173 8.174 2.764 1.00 0.00 C ATOM 119 C ARG A 8 8.908 8.020 4.273 1.00 0.00 C ATOM 120 O ARG A 8 9.836 7.794 5.031 1.00 0.00 O ATOM 121 CB ARG A 8 9.316 9.653 2.392 1.00 0.00 C ATOM 122 CG ARG A 8 10.186 9.787 1.139 1.00 0.00 C ATOM 123 CD ARG A 8 9.370 9.581 -0.142 1.00 0.00 C ATOM 124 NE ARG A 8 9.641 8.231 -0.721 1.00 0.00 N ATOM 125 CZ ARG A 8 10.446 8.109 -1.746 1.00 0.00 C ATOM 126 NH1 ARG A 8 11.729 7.951 -1.539 1.00 0.00 N ATOM 127 NH2 ARG A 8 9.963 8.157 -2.962 1.00 0.00 N ATOM 0 H ARG A 8 7.503 8.286 1.452 1.00 0.00 H new ATOM 0 HA ARG A 8 10.097 7.642 2.540 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.334 10.090 2.213 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.764 10.204 3.219 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.649 10.774 1.121 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.994 9.057 1.177 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.307 9.683 0.076 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.622 10.353 -0.869 1.00 0.00 H new ATOM 0 HE ARG A 8 9.199 7.405 -0.318 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.092 7.924 -0.586 1.00 0.00 H new ATOM 0 HH12 ARG A 8 12.365 7.855 -2.330 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.962 8.289 -3.108 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.587 8.062 -3.763 1.00 0.00 H new ATOM 141 N LEU A 9 7.667 8.134 4.696 1.00 0.00 N ATOM 142 CA LEU A 9 7.282 7.998 6.133 1.00 0.00 C ATOM 143 C LEU A 9 7.438 6.530 6.549 1.00 0.00 C ATOM 144 O LEU A 9 7.965 6.247 7.610 1.00 0.00 O ATOM 145 CB LEU A 9 5.816 8.419 6.305 1.00 0.00 C ATOM 146 CG LEU A 9 5.702 9.910 6.637 1.00 0.00 C ATOM 147 CD1 LEU A 9 4.229 10.330 6.595 1.00 0.00 C ATOM 148 CD2 LEU A 9 6.262 10.182 8.037 1.00 0.00 C ATOM 0 H LEU A 9 6.880 8.323 4.076 1.00 0.00 H new ATOM 0 HA LEU A 9 7.919 8.631 6.752 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.264 8.204 5.390 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.357 7.831 7.100 1.00 0.00 H new ATOM 0 HG LEU A 9 6.272 10.481 5.904 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.146 11.391 6.831 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.827 10.148 5.598 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.664 9.751 7.326 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.176 11.245 8.263 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.698 9.608 8.772 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.311 9.887 8.073 1.00 0.00 H new ATOM 160 N ALA A 10 6.988 5.616 5.715 1.00 0.00 N ATOM 161 CA ALA A 10 7.086 4.153 6.004 1.00 0.00 C ATOM 162 C ALA A 10 8.536 3.688 5.812 1.00 0.00 C ATOM 163 O ALA A 10 9.071 2.974 6.642 1.00 0.00 O ATOM 164 CB ALA A 10 6.201 3.372 5.033 1.00 0.00 C ATOM 0 H ALA A 10 6.545 5.835 4.823 1.00 0.00 H new ATOM 0 HA ALA A 10 6.763 3.976 7.030 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.277 2.306 5.249 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.165 3.693 5.146 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.529 3.559 4.011 1.00 0.00 H new ATOM 170 N GLY A 11 9.151 4.100 4.725 1.00 0.00 N ATOM 171 CA GLY A 11 10.562 3.731 4.407 1.00 0.00 C ATOM 172 C GLY A 11 10.698 2.928 3.108 1.00 0.00 C ATOM 173 O GLY A 11 11.474 1.987 3.066 1.00 0.00 O ATOM 0 H GLY A 11 8.712 4.698 4.024 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.160 4.639 4.329 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.973 3.148 5.231 1.00 0.00 H new ATOM 177 N VAL A 12 9.978 3.290 2.074 1.00 0.00 N ATOM 178 CA VAL A 12 10.051 2.575 0.752 1.00 0.00 C ATOM 179 C VAL A 12 10.008 3.587 -0.412 1.00 0.00 C ATOM 180 O VAL A 12 10.431 4.721 -0.247 1.00 0.00 O ATOM 181 CB VAL A 12 8.961 1.490 0.609 1.00 0.00 C ATOM 182 CG1 VAL A 12 8.916 0.557 1.814 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.555 2.069 0.423 1.00 0.00 C ATOM 0 H VAL A 12 9.324 4.072 2.088 1.00 0.00 H new ATOM 0 HA VAL A 12 11.006 2.052 0.713 1.00 0.00 H new ATOM 0 HB VAL A 12 9.245 0.939 -0.287 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.135 -0.189 1.668 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.879 0.057 1.923 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.703 1.134 2.714 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.836 1.255 0.329 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.297 2.683 1.286 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.530 2.681 -0.478 1.00 0.00 H new ATOM 193 N SER A 13 9.509 3.205 -1.572 1.00 0.00 N ATOM 194 CA SER A 13 9.423 4.117 -2.753 1.00 0.00 C ATOM 195 C SER A 13 7.955 4.392 -3.113 1.00 0.00 C ATOM 196 O SER A 13 7.037 3.773 -2.590 1.00 0.00 O ATOM 197 CB SER A 13 10.147 3.485 -3.949 1.00 0.00 C ATOM 198 OG SER A 13 10.408 4.488 -4.926 1.00 0.00 O ATOM 0 H SER A 13 9.148 2.267 -1.747 1.00 0.00 H new ATOM 0 HA SER A 13 9.901 5.064 -2.502 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.081 3.027 -3.623 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.537 2.691 -4.380 1.00 0.00 H new ATOM 0 HG SER A 13 10.872 4.087 -5.690 1.00 0.00 H new ATOM 204 N ARG A 14 7.771 5.329 -4.018 1.00 0.00 N ATOM 205 CA ARG A 14 6.428 5.762 -4.520 1.00 0.00 C ATOM 206 C ARG A 14 5.515 4.563 -4.831 1.00 0.00 C ATOM 207 O ARG A 14 4.344 4.608 -4.497 1.00 0.00 O ATOM 208 CB ARG A 14 6.637 6.610 -5.778 1.00 0.00 C ATOM 209 CG ARG A 14 6.196 8.054 -5.520 1.00 0.00 C ATOM 210 CD ARG A 14 5.751 8.703 -6.832 1.00 0.00 C ATOM 211 NE ARG A 14 4.284 8.504 -7.023 1.00 0.00 N ATOM 212 CZ ARG A 14 3.833 7.548 -7.791 1.00 0.00 C ATOM 213 NH1 ARG A 14 3.766 7.744 -9.083 1.00 0.00 N ATOM 214 NH2 ARG A 14 3.454 6.414 -7.252 1.00 0.00 N ATOM 0 H ARG A 14 8.544 5.836 -4.450 1.00 0.00 H new ATOM 0 HA ARG A 14 5.931 6.343 -3.743 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.687 6.589 -6.070 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.067 6.190 -6.607 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.378 8.071 -4.800 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.017 8.622 -5.083 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.984 9.768 -6.819 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.298 8.267 -7.668 1.00 0.00 H new ATOM 0 HE ARG A 14 3.626 9.122 -6.548 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.064 8.635 -9.480 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.416 7.006 -9.693 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.513 6.285 -6.242 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.100 5.661 -7.843 1.00 0.00 H new ATOM 228 N THR A 15 6.033 3.524 -5.451 1.00 0.00 N ATOM 229 CA THR A 15 5.209 2.321 -5.782 1.00 0.00 C ATOM 230 C THR A 15 5.319 1.253 -4.693 1.00 0.00 C ATOM 231 O THR A 15 4.318 0.650 -4.365 1.00 0.00 O ATOM 232 CB THR A 15 5.582 1.635 -7.098 1.00 0.00 C ATOM 233 OG1 THR A 15 6.679 2.263 -7.750 1.00 0.00 O ATOM 234 CG2 THR A 15 4.364 1.612 -8.018 1.00 0.00 C ATOM 0 H THR A 15 7.008 3.462 -5.744 1.00 0.00 H new ATOM 0 HA THR A 15 4.198 2.720 -5.868 1.00 0.00 H new ATOM 0 HB THR A 15 5.896 0.618 -6.864 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.880 1.788 -8.583 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.626 1.124 -8.957 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.555 1.062 -7.537 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.040 2.633 -8.218 1.00 0.00 H new ATOM 242 N THR A 16 6.492 1.014 -4.148 1.00 0.00 N ATOM 243 CA THR A 16 6.671 -0.023 -3.081 1.00 0.00 C ATOM 244 C THR A 16 5.702 0.229 -1.932 1.00 0.00 C ATOM 245 O THR A 16 5.177 -0.707 -1.358 1.00 0.00 O ATOM 246 CB THR A 16 8.088 -0.095 -2.507 1.00 0.00 C ATOM 247 OG1 THR A 16 9.053 0.482 -3.385 1.00 0.00 O ATOM 248 CG2 THR A 16 8.439 -1.558 -2.233 1.00 0.00 C ATOM 0 H THR A 16 7.348 1.505 -4.405 1.00 0.00 H new ATOM 0 HA THR A 16 6.470 -0.976 -3.571 1.00 0.00 H new ATOM 0 HB THR A 16 8.111 0.481 -1.582 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.943 0.417 -2.981 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.447 -1.620 -1.824 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.730 -1.974 -1.517 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.390 -2.124 -3.163 1.00 0.00 H new ATOM 256 N ALA A 17 5.466 1.478 -1.624 1.00 0.00 N ATOM 257 CA ALA A 17 4.520 1.827 -0.531 1.00 0.00 C ATOM 258 C ALA A 17 3.145 1.446 -1.081 1.00 0.00 C ATOM 259 O ALA A 17 2.378 0.813 -0.384 1.00 0.00 O ATOM 260 CB ALA A 17 4.639 3.314 -0.188 1.00 0.00 C ATOM 0 H ALA A 17 5.895 2.277 -2.090 1.00 0.00 H new ATOM 0 HA ALA A 17 4.719 1.303 0.404 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.942 3.559 0.613 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.656 3.532 0.136 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.403 3.911 -1.069 1.00 0.00 H new ATOM 266 N SER A 18 2.887 1.815 -2.322 1.00 0.00 N ATOM 267 CA SER A 18 1.616 1.515 -3.052 1.00 0.00 C ATOM 268 C SER A 18 1.301 0.016 -2.956 1.00 0.00 C ATOM 269 O SER A 18 0.144 -0.354 -2.879 1.00 0.00 O ATOM 270 CB SER A 18 1.804 1.875 -4.529 1.00 0.00 C ATOM 271 OG SER A 18 0.554 2.259 -5.082 1.00 0.00 O ATOM 0 H SER A 18 3.554 2.344 -2.884 1.00 0.00 H new ATOM 0 HA SER A 18 0.801 2.090 -2.612 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.523 2.688 -4.628 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.209 1.022 -5.074 1.00 0.00 H new ATOM 0 HG SER A 18 0.672 2.491 -6.027 1.00 0.00 H new ATOM 277 N TYR A 19 2.322 -0.820 -2.951 1.00 0.00 N ATOM 278 CA TYR A 19 2.171 -2.302 -2.850 1.00 0.00 C ATOM 279 C TYR A 19 1.376 -2.578 -1.579 1.00 0.00 C ATOM 280 O TYR A 19 0.410 -3.317 -1.566 1.00 0.00 O ATOM 281 CB TYR A 19 3.548 -2.940 -2.654 1.00 0.00 C ATOM 282 CG TYR A 19 4.470 -2.775 -3.847 1.00 0.00 C ATOM 283 CD1 TYR A 19 4.057 -2.121 -5.017 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.767 -3.294 -3.771 1.00 0.00 C ATOM 285 CE1 TYR A 19 4.926 -1.986 -6.102 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.638 -3.159 -4.858 1.00 0.00 C ATOM 287 CZ TYR A 19 6.221 -2.505 -6.024 1.00 0.00 C ATOM 288 OH TYR A 19 7.078 -2.373 -7.096 1.00 0.00 O ATOM 0 H TYR A 19 3.292 -0.513 -3.016 1.00 0.00 H new ATOM 0 HA TYR A 19 1.691 -2.697 -3.745 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.021 -2.500 -1.776 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.421 -4.003 -2.448 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.057 -1.718 -5.080 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.096 -3.798 -2.874 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.598 -1.482 -6.999 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.638 -3.562 -4.797 1.00 0.00 H new ATOM 0 HH TYR A 19 7.939 -2.787 -6.879 1.00 0.00 H new ATOM 298 N VAL A 20 1.834 -1.947 -0.527 1.00 0.00 N ATOM 299 CA VAL A 20 1.206 -2.073 0.805 1.00 0.00 C ATOM 300 C VAL A 20 -0.143 -1.335 0.860 1.00 0.00 C ATOM 301 O VAL A 20 -1.108 -1.907 1.335 1.00 0.00 O ATOM 302 CB VAL A 20 2.197 -1.557 1.851 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.489 -1.023 3.094 1.00 0.00 C ATOM 304 CG2 VAL A 20 3.134 -2.697 2.254 1.00 0.00 C ATOM 0 H VAL A 20 2.646 -1.330 -0.548 1.00 0.00 H new ATOM 0 HA VAL A 20 0.979 -3.118 1.016 1.00 0.00 H new ATOM 0 HB VAL A 20 2.757 -0.734 1.408 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.230 -0.667 3.810 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.832 -0.200 2.813 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.900 -1.820 3.548 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.844 -2.338 2.999 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.550 -3.517 2.674 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.676 -3.050 1.377 1.00 0.00 H new ATOM 314 N ILE A 21 -0.197 -0.104 0.390 1.00 0.00 N ATOM 315 CA ILE A 21 -1.445 0.724 0.391 1.00 0.00 C ATOM 316 C ILE A 21 -2.585 0.011 -0.345 1.00 0.00 C ATOM 317 O ILE A 21 -3.715 0.001 0.114 1.00 0.00 O ATOM 318 CB ILE A 21 -1.227 2.069 -0.302 1.00 0.00 C ATOM 319 CG1 ILE A 21 0.097 2.692 0.147 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.394 2.975 0.079 1.00 0.00 C ATOM 321 CD1 ILE A 21 0.097 4.221 0.073 1.00 0.00 C ATOM 0 H ILE A 21 0.610 0.375 -0.010 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.705 0.879 1.438 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.181 1.938 -1.383 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.308 2.384 1.171 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.904 2.304 -0.475 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.271 3.947 -0.399 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.329 2.523 -0.252 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.417 3.103 1.161 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.063 4.601 0.404 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.084 4.536 -0.955 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.689 4.616 0.717 1.00 0.00 H new ATOM 333 N ASN A 22 -2.266 -0.572 -1.479 1.00 0.00 N ATOM 334 CA ASN A 22 -3.263 -1.307 -2.309 1.00 0.00 C ATOM 335 C ASN A 22 -3.535 -2.710 -1.735 1.00 0.00 C ATOM 336 O ASN A 22 -4.442 -3.374 -2.205 1.00 0.00 O ATOM 337 CB ASN A 22 -2.695 -1.439 -3.726 1.00 0.00 C ATOM 338 CG ASN A 22 -3.022 -0.188 -4.548 1.00 0.00 C ATOM 339 OD1 ASN A 22 -3.895 -0.215 -5.391 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.354 0.916 -4.342 1.00 0.00 N ATOM 0 H ASN A 22 -1.324 -0.565 -1.871 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.204 -0.757 -2.314 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.615 -1.581 -3.681 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.112 -2.321 -4.212 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.567 1.750 -4.889 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.620 0.943 -3.635 1.00 0.00 H new ATOM 347 N GLY A 23 -2.778 -3.162 -0.754 1.00 0.00 N ATOM 348 CA GLY A 23 -2.967 -4.514 -0.141 1.00 0.00 C ATOM 349 C GLY A 23 -2.379 -5.595 -1.058 1.00 0.00 C ATOM 350 O GLY A 23 -2.814 -6.729 -1.003 1.00 0.00 O ATOM 0 H GLY A 23 -2.013 -2.626 -0.344 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.482 -4.551 0.835 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.028 -4.703 0.023 1.00 0.00 H new ATOM 354 N LYS A 24 -1.412 -5.249 -1.882 1.00 0.00 N ATOM 355 CA LYS A 24 -0.745 -6.184 -2.835 1.00 0.00 C ATOM 356 C LYS A 24 0.713 -6.494 -2.465 1.00 0.00 C ATOM 357 O LYS A 24 1.432 -7.037 -3.287 1.00 0.00 O ATOM 358 CB LYS A 24 -0.754 -5.472 -4.175 1.00 0.00 C ATOM 359 CG LYS A 24 -2.062 -5.740 -4.920 1.00 0.00 C ATOM 360 CD LYS A 24 -2.409 -4.544 -5.810 1.00 0.00 C ATOM 361 CE LYS A 24 -3.926 -4.469 -6.002 1.00 0.00 C ATOM 362 NZ LYS A 24 -4.251 -3.463 -7.053 1.00 0.00 N ATOM 0 H LYS A 24 -1.043 -4.299 -1.928 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.274 -7.137 -2.831 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.629 -4.400 -4.024 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.089 -5.809 -4.778 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.967 -6.641 -5.527 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.867 -5.919 -4.207 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.044 -3.623 -5.357 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.914 -4.642 -6.776 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.315 -5.446 -6.288 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.408 -4.197 -5.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.282 -3.415 -7.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.894 -2.530 -6.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.804 -3.741 -7.950 1.00 0.00 H new ATOM 376 N ALA A 25 1.144 -6.161 -1.268 1.00 0.00 N ATOM 377 CA ALA A 25 2.547 -6.411 -0.796 1.00 0.00 C ATOM 378 C ALA A 25 3.047 -7.798 -1.230 1.00 0.00 C ATOM 379 O ALA A 25 4.087 -7.894 -1.860 1.00 0.00 O ATOM 380 CB ALA A 25 2.614 -6.292 0.729 1.00 0.00 C ATOM 0 H ALA A 25 0.554 -5.707 -0.571 1.00 0.00 H new ATOM 0 HA ALA A 25 3.192 -5.660 -1.252 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.635 -6.475 1.064 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.307 -5.290 1.030 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.947 -7.026 1.181 1.00 0.00 H new ATOM 386 N LYS A 26 2.304 -8.830 -0.895 1.00 0.00 N ATOM 387 CA LYS A 26 2.639 -10.241 -1.244 1.00 0.00 C ATOM 388 C LYS A 26 2.830 -10.404 -2.763 1.00 0.00 C ATOM 389 O LYS A 26 3.783 -11.032 -3.187 1.00 0.00 O ATOM 390 CB LYS A 26 1.534 -11.197 -0.762 1.00 0.00 C ATOM 391 CG LYS A 26 0.109 -10.641 -0.923 1.00 0.00 C ATOM 392 CD LYS A 26 -0.517 -10.371 0.450 1.00 0.00 C ATOM 393 CE LYS A 26 -1.857 -9.645 0.280 1.00 0.00 C ATOM 394 NZ LYS A 26 -2.224 -8.931 1.540 1.00 0.00 N ATOM 0 H LYS A 26 1.436 -8.739 -0.367 1.00 0.00 H new ATOM 0 HA LYS A 26 3.574 -10.491 -0.742 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.612 -12.133 -1.315 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.704 -11.432 0.289 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.135 -9.720 -1.506 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.505 -11.351 -1.477 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.668 -11.311 0.982 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.159 -9.767 1.055 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.791 -8.933 -0.543 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.636 -10.362 0.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.134 -8.444 1.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.307 -9.618 2.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.488 -8.234 1.771 1.00 0.00 H new ATOM 408 N GLN A 27 1.935 -9.843 -3.554 1.00 0.00 N ATOM 409 CA GLN A 27 1.986 -9.910 -5.054 1.00 0.00 C ATOM 410 C GLN A 27 3.339 -9.423 -5.584 1.00 0.00 C ATOM 411 O GLN A 27 3.893 -9.992 -6.506 1.00 0.00 O ATOM 412 CB GLN A 27 0.996 -8.929 -5.699 1.00 0.00 C ATOM 413 CG GLN A 27 -0.453 -9.143 -5.256 1.00 0.00 C ATOM 414 CD GLN A 27 -1.418 -8.850 -6.417 1.00 0.00 C ATOM 415 OE1 GLN A 27 -1.239 -7.906 -7.165 1.00 0.00 O ATOM 416 NE2 GLN A 27 -2.456 -9.616 -6.616 1.00 0.00 N ATOM 0 H GLN A 27 1.136 -9.318 -3.199 1.00 0.00 H new ATOM 0 HA GLN A 27 1.774 -10.951 -5.296 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.295 -7.910 -5.454 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.054 -9.027 -6.783 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.587 -10.169 -4.913 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.682 -8.492 -4.412 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.627 -10.413 -6.003 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.096 -9.418 -7.385 1.00 0.00 H new ATOM 425 N TYR A 28 3.829 -8.360 -4.998 1.00 0.00 N ATOM 426 CA TYR A 28 5.112 -7.734 -5.392 1.00 0.00 C ATOM 427 C TYR A 28 6.293 -8.469 -4.736 1.00 0.00 C ATOM 428 O TYR A 28 6.674 -9.527 -5.209 1.00 0.00 O ATOM 429 CB TYR A 28 4.952 -6.269 -4.966 1.00 0.00 C ATOM 430 CG TYR A 28 3.815 -5.591 -5.702 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.829 -5.504 -7.097 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.749 -5.033 -4.985 1.00 0.00 C ATOM 433 CE1 TYR A 28 2.787 -4.867 -7.775 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.710 -4.391 -5.662 1.00 0.00 C ATOM 435 CZ TYR A 28 1.728 -4.307 -7.055 1.00 0.00 C ATOM 436 OH TYR A 28 0.703 -3.666 -7.718 1.00 0.00 O ATOM 0 H TYR A 28 3.362 -7.884 -4.226 1.00 0.00 H new ATOM 0 HA TYR A 28 5.335 -7.794 -6.457 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.770 -6.220 -3.892 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.881 -5.731 -5.157 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.650 -5.932 -7.654 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.731 -5.099 -3.907 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.800 -4.807 -8.853 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.891 -3.959 -5.107 1.00 0.00 H new ATOM 0 HH TYR A 28 0.048 -3.336 -7.067 1.00 0.00 H new ATOM 446 N ARG A 29 6.857 -7.930 -3.678 1.00 0.00 N ATOM 447 CA ARG A 29 8.006 -8.558 -2.961 1.00 0.00 C ATOM 448 C ARG A 29 8.199 -7.951 -1.560 1.00 0.00 C ATOM 449 O ARG A 29 9.306 -7.731 -1.096 1.00 0.00 O ATOM 450 CB ARG A 29 9.267 -8.470 -3.830 1.00 0.00 C ATOM 451 CG ARG A 29 9.602 -7.009 -4.159 1.00 0.00 C ATOM 452 CD ARG A 29 11.101 -6.865 -4.440 1.00 0.00 C ATOM 453 NE ARG A 29 11.599 -5.574 -3.881 1.00 0.00 N ATOM 454 CZ ARG A 29 12.351 -5.558 -2.811 1.00 0.00 C ATOM 455 NH1 ARG A 29 13.628 -5.822 -2.921 1.00 0.00 N ATOM 456 NH2 ARG A 29 11.809 -5.271 -1.656 1.00 0.00 N ATOM 0 H ARG A 29 6.552 -7.046 -3.271 1.00 0.00 H new ATOM 0 HA ARG A 29 7.791 -9.614 -2.796 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.106 -8.932 -3.309 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.118 -9.030 -4.753 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.028 -6.682 -5.026 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.316 -6.366 -3.327 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.645 -7.698 -3.995 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.284 -6.901 -5.514 1.00 0.00 H new ATOM 0 HE ARG A 29 11.351 -4.696 -4.337 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.027 -6.037 -3.834 1.00 0.00 H new ATOM 0 HH12 ARG A 29 14.224 -5.812 -2.093 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.812 -5.063 -1.598 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.383 -5.255 -0.813 1.00 0.00 H new ATOM 470 N VAL A 30 7.105 -7.691 -0.891 1.00 0.00 N ATOM 471 CA VAL A 30 7.126 -7.108 0.485 1.00 0.00 C ATOM 472 C VAL A 30 6.149 -7.915 1.368 1.00 0.00 C ATOM 473 O VAL A 30 5.449 -7.368 2.196 1.00 0.00 O ATOM 474 CB VAL A 30 6.794 -5.601 0.407 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.400 -4.918 -0.819 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.299 -5.317 0.326 1.00 0.00 C ATOM 0 H VAL A 30 6.168 -7.865 -1.254 1.00 0.00 H new ATOM 0 HA VAL A 30 8.113 -7.180 0.943 1.00 0.00 H new ATOM 0 HB VAL A 30 7.219 -5.208 1.331 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.131 -3.862 -0.817 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.485 -5.016 -0.791 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.016 -5.388 -1.724 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.135 -4.241 0.274 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.886 -5.790 -0.565 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.804 -5.717 1.211 1.00 0.00 H new ATOM 486 N SER A 31 6.121 -9.218 1.159 1.00 0.00 N ATOM 487 CA SER A 31 5.261 -10.225 1.867 1.00 0.00 C ATOM 488 C SER A 31 4.871 -9.867 3.312 1.00 0.00 C ATOM 489 O SER A 31 3.723 -10.035 3.688 1.00 0.00 O ATOM 490 CB SER A 31 5.976 -11.580 1.789 1.00 0.00 C ATOM 491 OG SER A 31 5.146 -12.620 2.294 1.00 0.00 O ATOM 0 H SER A 31 6.720 -9.654 0.458 1.00 0.00 H new ATOM 0 HA SER A 31 4.298 -10.249 1.356 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.247 -11.794 0.755 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.904 -11.540 2.360 1.00 0.00 H new ATOM 0 HG SER A 31 5.620 -13.475 2.234 1.00 0.00 H new ATOM 497 N ASP A 32 5.805 -9.383 4.092 1.00 0.00 N ATOM 498 CA ASP A 32 5.533 -8.997 5.517 1.00 0.00 C ATOM 499 C ASP A 32 6.435 -7.856 5.995 1.00 0.00 C ATOM 500 O ASP A 32 5.966 -6.939 6.643 1.00 0.00 O ATOM 501 CB ASP A 32 5.710 -10.199 6.448 1.00 0.00 C ATOM 502 CG ASP A 32 4.479 -10.330 7.354 1.00 0.00 C ATOM 503 OD1 ASP A 32 4.424 -9.627 8.351 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.612 -11.128 7.038 1.00 0.00 O ATOM 0 H ASP A 32 6.770 -9.235 3.796 1.00 0.00 H new ATOM 0 HA ASP A 32 4.500 -8.651 5.551 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.843 -11.109 5.863 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.608 -10.075 7.053 1.00 0.00 H new ATOM 509 N LYS A 33 7.704 -7.939 5.669 1.00 0.00 N ATOM 510 CA LYS A 33 8.745 -6.931 6.040 1.00 0.00 C ATOM 511 C LYS A 33 8.216 -5.499 5.872 1.00 0.00 C ATOM 512 O LYS A 33 8.172 -4.751 6.833 1.00 0.00 O ATOM 513 CB LYS A 33 9.954 -7.145 5.128 1.00 0.00 C ATOM 514 CG LYS A 33 10.578 -8.530 5.345 1.00 0.00 C ATOM 515 CD LYS A 33 10.503 -9.347 4.047 1.00 0.00 C ATOM 516 CE LYS A 33 11.841 -9.316 3.296 1.00 0.00 C ATOM 517 NZ LYS A 33 12.223 -7.915 2.945 1.00 0.00 N ATOM 0 H LYS A 33 8.079 -8.717 5.126 1.00 0.00 H new ATOM 0 HA LYS A 33 9.019 -7.061 7.087 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.650 -7.040 4.087 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.699 -6.374 5.322 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.616 -8.425 5.659 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.054 -9.053 6.145 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.236 -10.378 4.278 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.715 -8.949 3.408 1.00 0.00 H new ATOM 0 HE2 LYS A 33 12.619 -9.766 3.913 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.767 -9.915 2.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 13.046 -7.928 2.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.426 -7.447 2.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 12.463 -7.393 3.812 1.00 0.00 H new ATOM 531 N THR A 34 7.811 -5.129 4.677 1.00 0.00 N ATOM 532 CA THR A 34 7.270 -3.757 4.426 1.00 0.00 C ATOM 533 C THR A 34 5.790 -3.697 4.829 1.00 0.00 C ATOM 534 O THR A 34 5.300 -2.604 5.015 1.00 0.00 O ATOM 535 CB THR A 34 7.487 -3.336 2.961 1.00 0.00 C ATOM 536 OG1 THR A 34 8.414 -2.265 2.912 1.00 0.00 O ATOM 537 CG2 THR A 34 6.196 -2.905 2.253 1.00 0.00 C ATOM 0 H THR A 34 7.834 -5.732 3.854 1.00 0.00 H new ATOM 0 HA THR A 34 7.816 -3.042 5.042 1.00 0.00 H new ATOM 0 HB THR A 34 7.865 -4.214 2.437 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.912 -2.302 2.069 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.422 -2.622 1.225 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.487 -3.733 2.254 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.761 -2.054 2.777 1.00 0.00 H new ATOM 545 N VAL A 35 5.089 -4.808 4.966 1.00 0.00 N ATOM 546 CA VAL A 35 3.649 -4.785 5.360 1.00 0.00 C ATOM 547 C VAL A 35 3.579 -3.999 6.672 1.00 0.00 C ATOM 548 O VAL A 35 3.154 -2.867 6.661 1.00 0.00 O ATOM 549 CB VAL A 35 3.142 -6.230 5.507 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.671 -6.278 5.903 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.276 -6.941 4.167 1.00 0.00 C ATOM 0 H VAL A 35 5.469 -5.743 4.817 1.00 0.00 H new ATOM 0 HA VAL A 35 3.012 -4.308 4.615 1.00 0.00 H new ATOM 0 HB VAL A 35 3.737 -6.709 6.285 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.353 -7.316 5.996 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.534 -5.770 6.857 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.072 -5.782 5.139 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.919 -7.966 4.262 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.683 -6.418 3.417 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.322 -6.948 3.862 1.00 0.00 H new ATOM 561 N GLU A 36 3.997 -4.561 7.776 1.00 0.00 N ATOM 562 CA GLU A 36 3.956 -3.812 9.078 1.00 0.00 C ATOM 563 C GLU A 36 4.683 -2.451 8.977 1.00 0.00 C ATOM 564 O GLU A 36 4.292 -1.506 9.634 1.00 0.00 O ATOM 565 CB GLU A 36 4.555 -4.659 10.211 1.00 0.00 C ATOM 566 CG GLU A 36 5.876 -5.312 9.775 1.00 0.00 C ATOM 567 CD GLU A 36 6.942 -5.150 10.865 1.00 0.00 C ATOM 568 OE1 GLU A 36 7.020 -6.013 11.725 1.00 0.00 O ATOM 569 OE2 GLU A 36 7.664 -4.166 10.822 1.00 0.00 O ATOM 0 H GLU A 36 4.367 -5.509 7.837 1.00 0.00 H new ATOM 0 HA GLU A 36 2.909 -3.612 9.307 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.727 -4.032 11.086 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.844 -5.431 10.507 1.00 0.00 H new ATOM 0 HG2 GLU A 36 5.715 -6.370 9.570 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.224 -4.857 8.847 1.00 0.00 H new ATOM 576 N LYS A 37 5.717 -2.359 8.167 1.00 0.00 N ATOM 577 CA LYS A 37 6.518 -1.105 7.963 1.00 0.00 C ATOM 578 C LYS A 37 5.702 0.006 7.272 1.00 0.00 C ATOM 579 O LYS A 37 5.544 1.098 7.788 1.00 0.00 O ATOM 580 CB LYS A 37 7.703 -1.466 7.054 1.00 0.00 C ATOM 581 CG LYS A 37 8.850 -0.462 7.189 1.00 0.00 C ATOM 582 CD LYS A 37 9.714 -0.494 5.922 1.00 0.00 C ATOM 583 CE LYS A 37 11.006 0.294 6.166 1.00 0.00 C ATOM 584 NZ LYS A 37 11.937 0.151 5.008 1.00 0.00 N ATOM 0 H LYS A 37 6.053 -3.146 7.611 1.00 0.00 H new ATOM 0 HA LYS A 37 6.832 -0.729 8.937 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.062 -2.464 7.305 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.369 -1.499 6.017 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.452 0.541 7.345 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.457 -0.703 8.061 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.949 -1.524 5.655 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.166 -0.064 5.084 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.772 1.347 6.323 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.490 -0.064 7.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.880 0.499 5.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 12.002 -0.851 4.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.579 0.705 4.204 1.00 0.00 H new ATOM 598 N VAL A 38 5.213 -0.302 6.098 1.00 0.00 N ATOM 599 CA VAL A 38 4.408 0.612 5.233 1.00 0.00 C ATOM 600 C VAL A 38 2.914 0.576 5.575 1.00 0.00 C ATOM 601 O VAL A 38 2.275 1.610 5.483 1.00 0.00 O ATOM 602 CB VAL A 38 4.709 0.185 3.784 1.00 0.00 C ATOM 603 CG1 VAL A 38 3.876 0.929 2.744 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.188 0.430 3.473 1.00 0.00 C ATOM 0 H VAL A 38 5.353 -1.221 5.677 1.00 0.00 H new ATOM 0 HA VAL A 38 4.683 1.655 5.391 1.00 0.00 H new ATOM 0 HB VAL A 38 4.452 -0.872 3.720 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.141 0.578 1.747 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.817 0.743 2.925 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.074 1.998 2.816 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.399 0.127 2.447 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.414 1.490 3.593 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.805 -0.152 4.157 1.00 0.00 H new ATOM 614 N MET A 39 2.366 -0.556 5.961 1.00 0.00 N ATOM 615 CA MET A 39 0.908 -0.635 6.308 1.00 0.00 C ATOM 616 C MET A 39 0.666 0.198 7.566 1.00 0.00 C ATOM 617 O MET A 39 -0.326 0.899 7.650 1.00 0.00 O ATOM 618 CB MET A 39 0.423 -2.066 6.574 1.00 0.00 C ATOM 619 CG MET A 39 0.771 -3.042 5.443 1.00 0.00 C ATOM 620 SD MET A 39 -0.672 -3.366 4.399 1.00 0.00 S ATOM 621 CE MET A 39 0.181 -4.369 3.157 1.00 0.00 C ATOM 0 H MET A 39 2.873 -1.437 6.051 1.00 0.00 H new ATOM 0 HA MET A 39 0.351 -0.259 5.450 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.864 -2.425 7.504 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.658 -2.056 6.717 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.578 -2.629 4.837 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.136 -3.978 5.865 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.141 -4.066 2.161 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.257 -4.225 3.250 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.059 -5.421 3.312 1.00 0.00 H new ATOM 631 N ALA A 40 1.576 0.117 8.516 1.00 0.00 N ATOM 632 CA ALA A 40 1.468 0.889 9.793 1.00 0.00 C ATOM 633 C ALA A 40 1.281 2.385 9.497 1.00 0.00 C ATOM 634 O ALA A 40 0.621 3.052 10.263 1.00 0.00 O ATOM 635 CB ALA A 40 2.744 0.719 10.623 1.00 0.00 C ATOM 0 H ALA A 40 2.409 -0.469 8.452 1.00 0.00 H new ATOM 0 HA ALA A 40 0.609 0.509 10.346 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.653 1.285 11.550 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.889 -0.336 10.855 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.599 1.086 10.055 1.00 0.00 H new ATOM 641 N VAL A 41 1.846 2.889 8.417 1.00 0.00 N ATOM 642 CA VAL A 41 1.736 4.325 8.021 1.00 0.00 C ATOM 643 C VAL A 41 0.478 4.537 7.152 1.00 0.00 C ATOM 644 O VAL A 41 -0.172 5.556 7.279 1.00 0.00 O ATOM 645 CB VAL A 41 3.074 4.693 7.342 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.938 5.055 5.865 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.744 5.850 8.090 1.00 0.00 C ATOM 0 H VAL A 41 2.403 2.330 7.770 1.00 0.00 H new ATOM 0 HA VAL A 41 1.593 4.997 8.867 1.00 0.00 H new ATOM 0 HB VAL A 41 3.690 3.795 7.389 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.919 5.301 5.459 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.522 4.208 5.320 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.276 5.915 5.761 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.686 6.101 7.603 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.087 6.720 8.079 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.936 5.554 9.121 1.00 0.00 H new ATOM 657 N VAL A 42 0.115 3.612 6.290 1.00 0.00 N ATOM 658 CA VAL A 42 -1.104 3.773 5.428 1.00 0.00 C ATOM 659 C VAL A 42 -2.348 3.877 6.323 1.00 0.00 C ATOM 660 O VAL A 42 -3.079 4.847 6.221 1.00 0.00 O ATOM 661 CB VAL A 42 -1.208 2.595 4.446 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.487 2.687 3.608 1.00 0.00 C ATOM 663 CG2 VAL A 42 -0.002 2.617 3.504 1.00 0.00 C ATOM 0 H VAL A 42 0.621 2.738 6.146 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.029 4.688 4.840 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.231 1.670 5.022 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.534 1.841 2.922 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.355 2.669 4.266 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.483 3.616 3.038 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.071 1.783 2.805 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.009 3.555 2.949 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.916 2.528 4.086 1.00 0.00 H new ATOM 673 N ARG A 43 -2.575 2.905 7.179 1.00 0.00 N ATOM 674 CA ARG A 43 -3.749 2.920 8.094 1.00 0.00 C ATOM 675 C ARG A 43 -3.546 3.877 9.284 1.00 0.00 C ATOM 676 O ARG A 43 -4.480 4.113 10.030 1.00 0.00 O ATOM 677 CB ARG A 43 -4.068 1.493 8.557 1.00 0.00 C ATOM 678 CG ARG A 43 -2.887 0.857 9.306 1.00 0.00 C ATOM 679 CD ARG A 43 -3.375 0.060 10.521 1.00 0.00 C ATOM 680 NE ARG A 43 -3.781 0.977 11.630 1.00 0.00 N ATOM 681 CZ ARG A 43 -2.884 1.598 12.357 1.00 0.00 C ATOM 682 NH1 ARG A 43 -2.014 0.914 13.057 1.00 0.00 N ATOM 683 NH2 ARG A 43 -2.881 2.905 12.382 1.00 0.00 N ATOM 0 H ARG A 43 -1.976 2.085 7.278 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.606 3.304 7.541 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.943 1.509 9.206 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.323 0.879 7.693 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.336 0.200 8.633 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.195 1.635 9.630 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.219 -0.568 10.235 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -2.584 -0.607 10.865 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.772 1.122 11.824 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -2.033 -0.106 13.038 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.318 1.401 13.621 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.570 3.427 11.841 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.190 3.403 12.943 1.00 0.00 H new ATOM 697 N GLU A 44 -2.368 4.436 9.462 1.00 0.00 N ATOM 698 CA GLU A 44 -2.081 5.391 10.574 1.00 0.00 C ATOM 699 C GLU A 44 -2.619 6.739 10.092 1.00 0.00 C ATOM 700 O GLU A 44 -3.338 7.422 10.799 1.00 0.00 O ATOM 701 CB GLU A 44 -0.565 5.433 10.828 1.00 0.00 C ATOM 702 CG GLU A 44 -0.070 6.792 11.337 1.00 0.00 C ATOM 703 CD GLU A 44 -0.396 6.964 12.826 1.00 0.00 C ATOM 704 OE1 GLU A 44 -1.498 7.387 13.138 1.00 0.00 O ATOM 705 OE2 GLU A 44 0.467 6.669 13.633 1.00 0.00 O ATOM 0 H GLU A 44 -1.567 4.259 8.856 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.547 5.107 11.517 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.305 4.664 11.555 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.042 5.187 9.904 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.006 6.874 11.183 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.536 7.593 10.763 1.00 0.00 H new ATOM 712 N HIS A 45 -2.255 7.089 8.882 1.00 0.00 N ATOM 713 CA HIS A 45 -2.681 8.361 8.244 1.00 0.00 C ATOM 714 C HIS A 45 -4.069 8.219 7.592 1.00 0.00 C ATOM 715 O HIS A 45 -4.658 9.219 7.223 1.00 0.00 O ATOM 716 CB HIS A 45 -1.582 8.692 7.237 1.00 0.00 C ATOM 717 CG HIS A 45 -0.296 8.918 7.992 1.00 0.00 C ATOM 718 ND1 HIS A 45 0.853 8.169 8.060 1.00 0.00 N flip ATOM 719 CD2 HIS A 45 -0.075 10.006 8.822 1.00 0.00 C flip ATOM 720 CE1 HIS A 45 1.771 8.773 8.912 1.00 0.00 C flip ATOM 721 NE2 HIS A 45 1.159 9.875 9.342 1.00 0.00 N flip ATOM 0 H HIS A 45 -1.654 6.515 8.291 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.797 9.169 8.966 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.464 7.877 6.523 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.847 9.581 6.665 1.00 0.00 H new ATOM 0 HD1 HIS A 45 1.010 7.295 7.558 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.767 10.812 9.016 1.00 0.00 H new ATOM 0 HE1 HIS A 45 2.761 8.426 9.168 1.00 0.00 H new ATOM 729 N ASN A 46 -4.579 7.006 7.458 1.00 0.00 N ATOM 730 CA ASN A 46 -5.920 6.697 6.853 1.00 0.00 C ATOM 731 C ASN A 46 -5.920 6.889 5.324 1.00 0.00 C ATOM 732 O ASN A 46 -6.944 7.186 4.726 1.00 0.00 O ATOM 733 CB ASN A 46 -6.954 7.611 7.514 1.00 0.00 C ATOM 734 CG ASN A 46 -8.313 6.929 7.720 1.00 0.00 C ATOM 735 OD1 ASN A 46 -8.587 6.410 8.784 1.00 0.00 O ATOM 736 ND2 ASN A 46 -9.188 6.908 6.750 1.00 0.00 N ATOM 0 H ASN A 46 -4.082 6.170 7.766 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.164 5.650 7.031 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.572 7.945 8.478 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.090 8.501 6.899 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.093 6.458 6.889 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.966 7.341 5.854 1.00 0.00 H new ATOM 743 N TYR A 47 -4.781 6.717 4.694 1.00 0.00 N ATOM 744 CA TYR A 47 -4.651 6.874 3.210 1.00 0.00 C ATOM 745 C TYR A 47 -5.152 5.632 2.451 1.00 0.00 C ATOM 746 O TYR A 47 -4.765 4.514 2.749 1.00 0.00 O ATOM 747 CB TYR A 47 -3.184 7.146 2.848 1.00 0.00 C ATOM 748 CG TYR A 47 -3.046 7.294 1.349 1.00 0.00 C ATOM 749 CD1 TYR A 47 -3.290 8.521 0.729 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.677 6.185 0.583 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.161 8.637 -0.662 1.00 0.00 C ATOM 752 CE2 TYR A 47 -2.550 6.298 -0.805 1.00 0.00 C ATOM 753 CZ TYR A 47 -2.793 7.525 -1.428 1.00 0.00 C ATOM 754 OH TYR A 47 -2.666 7.632 -2.798 1.00 0.00 O ATOM 0 H TYR A 47 -3.910 6.467 5.163 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.274 7.716 2.910 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.839 8.052 3.346 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.555 6.329 3.202 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.577 9.378 1.320 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.489 5.237 1.065 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -3.346 9.586 -1.143 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -2.265 5.439 -1.394 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.403 6.765 -3.171 1.00 0.00 H new ATOM 764 N HIS A 48 -6.002 5.858 1.472 1.00 0.00 N ATOM 765 CA HIS A 48 -6.580 4.765 0.630 1.00 0.00 C ATOM 766 C HIS A 48 -6.704 5.242 -0.829 1.00 0.00 C ATOM 767 O HIS A 48 -7.410 6.205 -1.086 1.00 0.00 O ATOM 768 CB HIS A 48 -7.968 4.366 1.146 1.00 0.00 C ATOM 769 CG HIS A 48 -7.856 3.284 2.187 1.00 0.00 C ATOM 770 ND1 HIS A 48 -8.724 3.215 3.264 1.00 0.00 N ATOM 771 CD2 HIS A 48 -6.992 2.225 2.337 1.00 0.00 C ATOM 772 CE1 HIS A 48 -8.370 2.152 4.006 1.00 0.00 C ATOM 773 NE2 HIS A 48 -7.319 1.511 3.487 1.00 0.00 N ATOM 0 H HIS A 48 -6.327 6.790 1.217 1.00 0.00 H new ATOM 0 HA HIS A 48 -5.917 3.902 0.683 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.468 5.236 1.571 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.584 4.018 0.317 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -6.182 1.983 1.665 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -8.874 1.852 4.913 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -6.856 0.679 3.854 1.00 0.00 H new ATOM 781 N PRO A 49 -6.029 4.575 -1.743 1.00 0.00 N ATOM 782 CA PRO A 49 -6.052 4.918 -3.192 1.00 0.00 C ATOM 783 C PRO A 49 -7.298 4.286 -3.840 1.00 0.00 C ATOM 784 O PRO A 49 -7.249 3.175 -4.342 1.00 0.00 O ATOM 785 CB PRO A 49 -4.735 4.324 -3.710 1.00 0.00 C ATOM 786 CG PRO A 49 -4.356 3.188 -2.749 1.00 0.00 C ATOM 787 CD PRO A 49 -5.158 3.403 -1.459 1.00 0.00 C ATOM 0 HA PRO A 49 -6.119 5.983 -3.415 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -4.853 3.948 -4.726 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -3.953 5.083 -3.740 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -4.587 2.218 -3.189 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -3.286 3.198 -2.543 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -5.749 2.522 -1.210 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -4.500 3.595 -0.612 1.00 0.00 H new ATOM 795 N ASN A 50 -8.409 4.991 -3.820 1.00 0.00 N ATOM 796 CA ASN A 50 -9.686 4.480 -4.415 1.00 0.00 C ATOM 797 C ASN A 50 -10.331 5.555 -5.300 1.00 0.00 C ATOM 798 O ASN A 50 -10.431 6.705 -4.904 1.00 0.00 O ATOM 799 CB ASN A 50 -10.653 4.091 -3.290 1.00 0.00 C ATOM 800 CG ASN A 50 -11.652 3.039 -3.786 1.00 0.00 C ATOM 801 OD1 ASN A 50 -11.456 1.856 -3.588 1.00 0.00 O ATOM 802 ND2 ASN A 50 -12.728 3.409 -4.428 1.00 0.00 N ATOM 0 H ASN A 50 -8.483 5.920 -3.406 1.00 0.00 H new ATOM 0 HA ASN A 50 -9.466 3.607 -5.029 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -10.094 3.699 -2.440 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -11.188 4.974 -2.940 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -13.392 2.708 -4.757 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -12.904 4.399 -4.600 1.00 0.00 H new ATOM 809 N ALA A 51 -10.765 5.175 -6.483 1.00 0.00 N ATOM 810 CA ALA A 51 -11.415 6.115 -7.436 1.00 0.00 C ATOM 811 C ALA A 51 -12.788 6.543 -6.902 1.00 0.00 C ATOM 812 O ALA A 51 -13.490 5.764 -6.280 1.00 0.00 O ATOM 813 CB ALA A 51 -11.581 5.460 -8.811 1.00 0.00 C ATOM 0 H ALA A 51 -10.689 4.219 -6.830 1.00 0.00 H new ATOM 0 HA ALA A 51 -10.777 6.993 -7.538 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -12.058 6.163 -9.494 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -10.602 5.182 -9.202 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -12.201 4.568 -8.717 1.00 0.00 H new ATOM 819 N VAL A 52 -13.130 7.784 -7.162 1.00 0.00 N ATOM 820 CA VAL A 52 -14.416 8.425 -6.743 1.00 0.00 C ATOM 821 C VAL A 52 -14.379 8.750 -5.240 1.00 0.00 C ATOM 822 O VAL A 52 -14.053 7.912 -4.416 1.00 0.00 O ATOM 823 CB VAL A 52 -15.623 7.542 -7.099 1.00 0.00 C ATOM 824 CG1 VAL A 52 -16.937 8.216 -6.688 1.00 0.00 C ATOM 825 CG2 VAL A 52 -15.656 7.282 -8.610 1.00 0.00 C ATOM 0 H VAL A 52 -12.524 8.417 -7.684 1.00 0.00 H new ATOM 0 HA VAL A 52 -14.532 9.359 -7.293 1.00 0.00 H new ATOM 0 HB VAL A 52 -15.519 6.601 -6.558 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -17.775 7.570 -6.951 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -16.936 8.389 -5.612 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -17.036 9.169 -7.208 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -16.514 6.656 -8.853 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -15.737 8.231 -9.141 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -14.740 6.775 -8.912 1.00 0.00 H new ATOM 835 N ALA A 53 -14.718 9.979 -4.919 1.00 0.00 N ATOM 836 CA ALA A 53 -14.751 10.509 -3.519 1.00 0.00 C ATOM 837 C ALA A 53 -13.329 10.575 -2.931 1.00 0.00 C ATOM 838 O ALA A 53 -12.940 9.787 -2.083 1.00 0.00 O ATOM 839 CB ALA A 53 -15.704 9.663 -2.661 1.00 0.00 C ATOM 0 H ALA A 53 -14.988 10.673 -5.616 1.00 0.00 H new ATOM 0 HA ALA A 53 -15.136 11.529 -3.525 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -15.723 10.055 -1.644 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -16.708 9.704 -3.084 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -15.359 8.629 -2.645 1.00 0.00 H new ATOM 845 N ALA A 54 -12.558 11.533 -3.402 1.00 0.00 N ATOM 846 CA ALA A 54 -11.150 11.748 -2.948 1.00 0.00 C ATOM 847 C ALA A 54 -11.105 12.345 -1.532 1.00 0.00 C ATOM 848 O ALA A 54 -10.177 12.069 -0.789 1.00 0.00 O ATOM 849 CB ALA A 54 -10.419 12.684 -3.916 1.00 0.00 C ATOM 0 H ALA A 54 -12.866 12.198 -4.111 1.00 0.00 H new ATOM 0 HA ALA A 54 -10.656 10.777 -2.932 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -9.395 12.833 -3.574 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -10.409 12.241 -4.912 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -10.933 13.645 -3.951 1.00 0.00 H new ATOM 855 N GLY A 55 -12.084 13.149 -1.172 1.00 0.00 N ATOM 856 CA GLY A 55 -12.140 13.787 0.180 1.00 0.00 C ATOM 857 C GLY A 55 -11.791 15.271 0.050 1.00 0.00 C ATOM 858 O GLY A 55 -10.730 15.690 0.478 1.00 0.00 O ATOM 0 H GLY A 55 -12.866 13.393 -1.780 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -13.135 13.671 0.609 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -11.442 13.295 0.857 1.00 0.00 H new ATOM 862 N LEU A 56 -12.679 16.043 -0.534 1.00 0.00 N ATOM 863 CA LEU A 56 -12.466 17.508 -0.724 1.00 0.00 C ATOM 864 C LEU A 56 -13.440 18.271 0.192 1.00 0.00 C ATOM 865 O LEU A 56 -14.122 19.188 -0.237 1.00 0.00 O ATOM 866 CB LEU A 56 -12.712 17.797 -2.212 1.00 0.00 C ATOM 867 CG LEU A 56 -11.381 17.994 -2.944 1.00 0.00 C ATOM 868 CD1 LEU A 56 -11.556 17.661 -4.428 1.00 0.00 C ATOM 869 CD2 LEU A 56 -10.920 19.448 -2.804 1.00 0.00 C ATOM 0 H LEU A 56 -13.569 15.703 -0.897 1.00 0.00 H new ATOM 0 HA LEU A 56 -11.459 17.829 -0.458 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -13.264 16.972 -2.663 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -13.329 18.689 -2.319 1.00 0.00 H new ATOM 0 HG LEU A 56 -10.633 17.333 -2.506 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -10.608 17.802 -4.947 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -11.877 16.625 -4.533 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -12.308 18.319 -4.862 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -9.973 19.581 -3.327 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -11.670 20.111 -3.236 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -10.789 19.688 -1.749 1.00 0.00 H new ATOM 881 N ARG A 57 -13.498 17.881 1.452 1.00 0.00 N ATOM 882 CA ARG A 57 -14.383 18.490 2.489 1.00 0.00 C ATOM 883 C ARG A 57 -15.852 18.300 2.078 1.00 0.00 C ATOM 884 O ARG A 57 -16.380 19.046 1.270 1.00 0.00 O ATOM 885 CB ARG A 57 -14.057 19.971 2.701 1.00 0.00 C ATOM 886 CG ARG A 57 -12.648 20.137 3.280 1.00 0.00 C ATOM 887 CD ARG A 57 -12.477 21.555 3.834 1.00 0.00 C ATOM 888 NE ARG A 57 -12.256 22.527 2.722 1.00 0.00 N ATOM 889 CZ ARG A 57 -11.990 23.779 2.988 1.00 0.00 C ATOM 890 NH1 ARG A 57 -10.758 24.138 3.242 1.00 0.00 N ATOM 891 NH2 ARG A 57 -12.960 24.658 2.997 1.00 0.00 N ATOM 0 H ARG A 57 -12.928 17.117 1.814 1.00 0.00 H new ATOM 0 HA ARG A 57 -14.210 17.987 3.440 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -14.131 20.504 1.753 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -14.788 20.417 3.376 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -12.482 19.406 4.071 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -11.903 19.946 2.508 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -13.362 21.839 4.403 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -11.633 21.583 4.523 1.00 0.00 H new ATOM 0 HE ARG A 57 -12.313 22.213 1.753 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -10.012 23.443 3.232 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -10.544 25.113 3.450 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -13.916 24.364 2.797 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -12.760 25.637 3.204 1.00 0.00 H new ATOM 905 N LEU A 58 -16.489 17.296 2.641 1.00 0.00 N ATOM 906 CA LEU A 58 -17.917 16.954 2.358 1.00 0.00 C ATOM 907 C LEU A 58 -18.015 16.444 0.911 1.00 0.00 C ATOM 908 O LEU A 58 -18.173 17.215 -0.021 1.00 0.00 O ATOM 909 CB LEU A 58 -18.823 18.172 2.608 1.00 0.00 C ATOM 910 CG LEU A 58 -19.952 17.801 3.574 1.00 0.00 C ATOM 911 CD1 LEU A 58 -20.541 19.073 4.188 1.00 0.00 C ATOM 912 CD2 LEU A 58 -21.055 17.049 2.824 1.00 0.00 C ATOM 0 H LEU A 58 -16.050 16.672 3.318 1.00 0.00 H new ATOM 0 HA LEU A 58 -18.262 16.168 3.030 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -18.236 18.993 3.021 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -19.242 18.523 1.665 1.00 0.00 H new ATOM 0 HG LEU A 58 -19.549 17.164 4.361 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -21.344 18.807 4.875 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -19.762 19.610 4.730 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -20.936 19.710 3.397 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -21.854 16.789 3.518 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -21.454 17.683 2.032 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -20.643 16.139 2.387 1.00 0.00 H new ATOM 924 N GLN A 59 -17.912 15.138 0.752 1.00 0.00 N ATOM 925 CA GLN A 59 -17.972 14.427 -0.568 1.00 0.00 C ATOM 926 C GLN A 59 -16.604 14.428 -1.279 1.00 0.00 C ATOM 927 O GLN A 59 -16.279 13.401 -1.855 1.00 0.00 O ATOM 928 CB GLN A 59 -19.059 15.025 -1.471 1.00 0.00 C ATOM 929 CG GLN A 59 -19.597 13.962 -2.435 1.00 0.00 C ATOM 930 CD GLN A 59 -21.018 13.555 -2.032 1.00 0.00 C ATOM 931 OE1 GLN A 59 -21.973 13.879 -2.710 1.00 0.00 O ATOM 932 NE2 GLN A 59 -21.210 12.850 -0.950 1.00 0.00 N ATOM 0 H GLN A 59 -17.781 14.502 1.539 1.00 0.00 H new ATOM 0 HA GLN A 59 -18.235 13.389 -0.364 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -19.873 15.417 -0.861 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -18.651 15.864 -2.035 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -19.597 14.350 -3.453 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -18.944 13.089 -2.427 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -20.415 12.573 -0.374 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -22.155 12.576 -0.681 1.00 0.00 H new TER 941 GLN A 59