USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=15 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 46 ASN : amide:sc= -0.0785 K(o=0.95,f=0.2) USER MOD Set 1.2: A 48 HIS : no HE2:sc= 1.03 K(o=0.95,f=-3.3!) USER MOD Set 2.1: A 1 MET CE :methyl 167:sc= -0.973 (180deg=-1.58!) USER MOD Set 2.2: A 45 HIS : no HD1:sc= -1.06 X(o=-2,f=-1.8) USER MOD Set 3.1: A 24 LYS NZ :NH3+ -171:sc= 0.0405 (180deg=-0.0193) USER MOD Set 3.2: A 27 GLN : amide:sc= -1.24 K(o=-1.2,f=-7.2!) USER MOD Set 4.1: A 18 SER OG : rot 180:sc= -1.86! USER MOD Set 4.2: A 22 ASN : amide:sc= 0.0323 X(o=-1.8,f=-1.9) USER MOD Set 5.1: A 13 SER OG : rot 180:sc= 0.00686 USER MOD Set 5.2: A 16 THR OG1 : rot -171:sc= 0.891 USER MOD Single : A 1 MET N :NH3+ 163:sc= 0.365 (180deg=0.234) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -111:sc= 1.22 (180deg=-0.161) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= -0.275 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 150:sc= -0.605 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 MET CE :methyl -114:sc= -7.97! (180deg=-10.1!) USER MOD Single : A 47 TYR OH : rot 30:sc= 0.04 USER MOD Single : A 50 ASN : amide:sc= -0.0774 X(o=-0.077,f=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.389 13.906 2.481 1.00 0.00 N ATOM 2 CA MET A 1 -1.225 12.438 2.698 1.00 0.00 C ATOM 3 C MET A 1 -1.252 11.683 1.355 1.00 0.00 C ATOM 4 O MET A 1 -2.080 10.820 1.123 1.00 0.00 O ATOM 5 CB MET A 1 -2.317 11.940 3.658 1.00 0.00 C ATOM 6 CG MET A 1 -1.770 10.780 4.490 1.00 0.00 C ATOM 7 SD MET A 1 -0.480 11.395 5.605 1.00 0.00 S ATOM 8 CE MET A 1 0.859 10.297 5.078 1.00 0.00 C ATOM 0 H1 MET A 1 -1.655 14.362 3.377 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.493 14.309 2.140 1.00 0.00 H new ATOM 0 H3 MET A 1 -2.134 14.071 1.774 1.00 0.00 H new ATOM 0 HA MET A 1 -0.254 12.242 3.153 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.640 12.751 4.312 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.192 11.617 3.095 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.574 10.319 5.065 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.363 10.009 3.836 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.806 10.661 5.476 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.672 9.290 5.450 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.907 10.278 3.989 1.00 0.00 H new ATOM 20 N LYS A 2 -0.340 12.012 0.467 1.00 0.00 N ATOM 21 CA LYS A 2 -0.249 11.361 -0.878 1.00 0.00 C ATOM 22 C LYS A 2 0.688 10.145 -0.843 1.00 0.00 C ATOM 23 O LYS A 2 1.469 9.961 0.071 1.00 0.00 O ATOM 24 CB LYS A 2 0.305 12.360 -1.899 1.00 0.00 C ATOM 25 CG LYS A 2 -0.751 13.409 -2.260 1.00 0.00 C ATOM 26 CD LYS A 2 -0.061 14.684 -2.756 1.00 0.00 C ATOM 27 CE LYS A 2 0.536 14.463 -4.153 1.00 0.00 C ATOM 28 NZ LYS A 2 -0.385 15.006 -5.193 1.00 0.00 N ATOM 0 H LYS A 2 0.367 12.729 0.628 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.251 11.037 -1.158 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.188 12.852 -1.491 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.621 11.831 -2.798 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.416 13.020 -3.031 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.368 13.633 -1.390 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.778 15.505 -2.786 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.726 14.973 -2.059 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.507 14.953 -4.224 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.702 13.399 -4.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.027 14.852 -6.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.302 14.520 -5.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.522 16.025 -5.037 1.00 0.00 H new ATOM 42 N LEU A 3 0.601 9.321 -1.859 1.00 0.00 N ATOM 43 CA LEU A 3 1.443 8.087 -1.997 1.00 0.00 C ATOM 44 C LEU A 3 2.934 8.403 -1.801 1.00 0.00 C ATOM 45 O LEU A 3 3.631 7.656 -1.137 1.00 0.00 O ATOM 46 CB LEU A 3 1.283 7.541 -3.421 1.00 0.00 C ATOM 47 CG LEU A 3 1.173 6.012 -3.459 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.343 5.542 -4.907 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.272 5.354 -2.619 1.00 0.00 C ATOM 0 H LEU A 3 -0.049 9.460 -2.633 1.00 0.00 H new ATOM 0 HA LEU A 3 1.118 7.371 -1.242 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.393 7.977 -3.875 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.135 7.855 -4.024 1.00 0.00 H new ATOM 0 HG LEU A 3 0.200 5.730 -3.057 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.267 4.455 -4.948 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.563 5.984 -5.527 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.320 5.852 -5.278 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.166 4.270 -2.666 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.249 5.641 -3.009 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.184 5.682 -1.583 1.00 0.00 H new ATOM 61 N ASP A 4 3.399 9.485 -2.383 1.00 0.00 N ATOM 62 CA ASP A 4 4.831 9.909 -2.288 1.00 0.00 C ATOM 63 C ASP A 4 5.286 10.054 -0.826 1.00 0.00 C ATOM 64 O ASP A 4 6.281 9.461 -0.445 1.00 0.00 O ATOM 65 CB ASP A 4 5.000 11.234 -3.046 1.00 0.00 C ATOM 66 CG ASP A 4 5.952 11.050 -4.233 1.00 0.00 C ATOM 67 OD1 ASP A 4 7.148 10.959 -4.015 1.00 0.00 O ATOM 68 OD2 ASP A 4 5.458 11.000 -5.351 1.00 0.00 O ATOM 0 H ASP A 4 2.820 10.113 -2.940 1.00 0.00 H new ATOM 0 HA ASP A 4 5.460 9.140 -2.737 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.030 11.585 -3.400 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.390 11.998 -2.374 1.00 0.00 H new ATOM 73 N GLU A 5 4.584 10.818 -0.014 1.00 0.00 N ATOM 74 CA GLU A 5 4.971 10.997 1.417 1.00 0.00 C ATOM 75 C GLU A 5 4.835 9.676 2.184 1.00 0.00 C ATOM 76 O GLU A 5 5.680 9.356 3.001 1.00 0.00 O ATOM 77 CB GLU A 5 4.144 12.133 2.014 1.00 0.00 C ATOM 78 CG GLU A 5 2.666 11.808 2.208 1.00 0.00 C ATOM 79 CD GLU A 5 1.915 13.083 2.602 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.465 13.793 1.711 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.789 13.341 3.787 1.00 0.00 O ATOM 0 H GLU A 5 3.747 11.330 -0.293 1.00 0.00 H new ATOM 0 HA GLU A 5 6.021 11.277 1.496 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.572 12.408 2.978 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.229 13.006 1.367 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.249 11.396 1.289 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.547 11.049 2.981 1.00 0.00 H new ATOM 88 N ILE A 6 3.792 8.924 1.900 1.00 0.00 N ATOM 89 CA ILE A 6 3.528 7.599 2.548 1.00 0.00 C ATOM 90 C ILE A 6 4.736 6.683 2.293 1.00 0.00 C ATOM 91 O ILE A 6 5.095 5.905 3.156 1.00 0.00 O ATOM 92 CB ILE A 6 2.285 6.956 1.912 1.00 0.00 C ATOM 93 CG1 ILE A 6 1.056 7.857 2.136 1.00 0.00 C ATOM 94 CG2 ILE A 6 2.066 5.539 2.463 1.00 0.00 C ATOM 95 CD1 ILE A 6 0.094 7.312 3.195 1.00 0.00 C ATOM 0 H ILE A 6 3.085 9.191 1.215 1.00 0.00 H new ATOM 0 HA ILE A 6 3.366 7.736 3.617 1.00 0.00 H new ATOM 0 HB ILE A 6 2.439 6.861 0.837 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.391 8.850 2.436 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.521 7.972 1.193 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.181 5.101 2.000 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.936 4.922 2.238 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.925 5.586 3.543 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.750 7.993 3.305 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.269 6.331 2.887 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.615 7.223 4.148 1.00 0.00 H new ATOM 107 N ALA A 7 5.340 6.789 1.126 1.00 0.00 N ATOM 108 CA ALA A 7 6.527 5.959 0.750 1.00 0.00 C ATOM 109 C ALA A 7 7.706 6.314 1.663 1.00 0.00 C ATOM 110 O ALA A 7 8.380 5.429 2.162 1.00 0.00 O ATOM 111 CB ALA A 7 6.888 6.228 -0.714 1.00 0.00 C ATOM 0 H ALA A 7 5.045 7.440 0.399 1.00 0.00 H new ATOM 0 HA ALA A 7 6.294 4.901 0.870 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.753 5.625 -0.992 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.043 5.966 -1.351 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.126 7.284 -0.842 1.00 0.00 H new ATOM 117 N ARG A 8 7.931 7.593 1.874 1.00 0.00 N ATOM 118 CA ARG A 8 9.047 8.068 2.753 1.00 0.00 C ATOM 119 C ARG A 8 8.710 7.702 4.206 1.00 0.00 C ATOM 120 O ARG A 8 9.529 7.115 4.890 1.00 0.00 O ATOM 121 CB ARG A 8 9.222 9.589 2.635 1.00 0.00 C ATOM 122 CG ARG A 8 9.545 9.997 1.191 1.00 0.00 C ATOM 123 CD ARG A 8 9.141 11.457 0.952 1.00 0.00 C ATOM 124 NE ARG A 8 10.306 12.360 1.207 1.00 0.00 N ATOM 125 CZ ARG A 8 10.542 13.374 0.413 1.00 0.00 C ATOM 126 NH1 ARG A 8 9.953 14.519 0.641 1.00 0.00 N ATOM 127 NH2 ARG A 8 11.360 13.228 -0.598 1.00 0.00 N ATOM 0 H ARG A 8 7.374 8.342 1.463 1.00 0.00 H new ATOM 0 HA ARG A 8 9.978 7.592 2.444 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.311 10.090 2.963 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.023 9.919 3.297 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.610 9.870 0.999 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.016 9.347 0.494 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.791 11.583 -0.073 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.312 11.725 1.607 1.00 0.00 H new ATOM 0 HE ARG A 8 10.919 12.185 2.003 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.316 14.616 1.432 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.130 15.315 0.028 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.810 12.328 -0.764 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.548 14.014 -1.220 1.00 0.00 H new ATOM 141 N LEU A 9 7.519 8.040 4.656 1.00 0.00 N ATOM 142 CA LEU A 9 7.049 7.745 6.044 1.00 0.00 C ATOM 143 C LEU A 9 7.046 6.229 6.303 1.00 0.00 C ATOM 144 O LEU A 9 7.330 5.798 7.406 1.00 0.00 O ATOM 145 CB LEU A 9 5.630 8.304 6.200 1.00 0.00 C ATOM 146 CG LEU A 9 5.643 9.588 7.033 1.00 0.00 C ATOM 147 CD1 LEU A 9 4.252 10.225 7.016 1.00 0.00 C ATOM 148 CD2 LEU A 9 6.030 9.262 8.477 1.00 0.00 C ATOM 0 H LEU A 9 6.828 8.530 4.087 1.00 0.00 H new ATOM 0 HA LEU A 9 7.721 8.209 6.766 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.203 8.506 5.218 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.992 7.561 6.678 1.00 0.00 H new ATOM 0 HG LEU A 9 6.369 10.282 6.609 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.263 11.139 7.610 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.973 10.462 5.989 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.527 9.528 7.437 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.038 10.178 9.067 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.306 8.565 8.899 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.022 8.810 8.495 1.00 0.00 H new ATOM 160 N ALA A 10 6.735 5.445 5.293 1.00 0.00 N ATOM 161 CA ALA A 10 6.699 3.952 5.398 1.00 0.00 C ATOM 162 C ALA A 10 8.116 3.351 5.284 1.00 0.00 C ATOM 163 O ALA A 10 8.291 2.173 5.548 1.00 0.00 O ATOM 164 CB ALA A 10 5.799 3.425 4.279 1.00 0.00 C ATOM 0 H ALA A 10 6.496 5.797 4.366 1.00 0.00 H new ATOM 0 HA ALA A 10 6.306 3.659 6.371 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.754 2.337 4.330 1.00 0.00 H new ATOM 0 HB2 ALA A 10 4.796 3.836 4.395 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.205 3.726 3.313 1.00 0.00 H new ATOM 170 N GLY A 11 9.105 4.138 4.905 1.00 0.00 N ATOM 171 CA GLY A 11 10.518 3.667 4.767 1.00 0.00 C ATOM 172 C GLY A 11 10.779 2.923 3.452 1.00 0.00 C ATOM 173 O GLY A 11 11.701 2.128 3.400 1.00 0.00 O ATOM 0 H GLY A 11 8.978 5.124 4.679 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.188 4.524 4.832 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.759 3.010 5.603 1.00 0.00 H new ATOM 177 N VAL A 12 10.000 3.168 2.425 1.00 0.00 N ATOM 178 CA VAL A 12 10.193 2.483 1.108 1.00 0.00 C ATOM 179 C VAL A 12 10.241 3.518 -0.032 1.00 0.00 C ATOM 180 O VAL A 12 10.710 4.629 0.162 1.00 0.00 O ATOM 181 CB VAL A 12 9.096 1.417 0.893 1.00 0.00 C ATOM 182 CG1 VAL A 12 9.016 0.454 2.073 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.704 2.029 0.699 1.00 0.00 C ATOM 0 H VAL A 12 9.223 3.828 2.446 1.00 0.00 H new ATOM 0 HA VAL A 12 11.151 1.962 1.107 1.00 0.00 H new ATOM 0 HB VAL A 12 9.385 0.888 -0.015 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.234 -0.283 1.889 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.973 -0.054 2.193 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.784 1.010 2.981 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.974 1.233 0.552 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.436 2.610 1.582 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.711 2.680 -0.175 1.00 0.00 H new ATOM 193 N SER A 13 9.767 3.169 -1.209 1.00 0.00 N ATOM 194 CA SER A 13 9.755 4.082 -2.391 1.00 0.00 C ATOM 195 C SER A 13 8.298 4.330 -2.805 1.00 0.00 C ATOM 196 O SER A 13 7.394 3.625 -2.382 1.00 0.00 O ATOM 197 CB SER A 13 10.500 3.482 -3.596 1.00 0.00 C ATOM 198 OG SER A 13 11.408 2.456 -3.206 1.00 0.00 O ATOM 0 H SER A 13 9.373 2.248 -1.400 1.00 0.00 H new ATOM 0 HA SER A 13 10.258 5.005 -2.103 1.00 0.00 H new ATOM 0 HB2 SER A 13 9.777 3.076 -4.304 1.00 0.00 H new ATOM 0 HB3 SER A 13 11.045 4.271 -4.114 1.00 0.00 H new ATOM 0 HG SER A 13 11.860 2.100 -3.999 1.00 0.00 H new ATOM 204 N ARG A 14 8.098 5.336 -3.629 1.00 0.00 N ATOM 205 CA ARG A 14 6.755 5.740 -4.147 1.00 0.00 C ATOM 206 C ARG A 14 5.831 4.543 -4.427 1.00 0.00 C ATOM 207 O ARG A 14 4.720 4.538 -3.932 1.00 0.00 O ATOM 208 CB ARG A 14 6.947 6.565 -5.423 1.00 0.00 C ATOM 209 CG ARG A 14 6.056 7.806 -5.382 1.00 0.00 C ATOM 210 CD ARG A 14 5.176 7.853 -6.631 1.00 0.00 C ATOM 211 NE ARG A 14 3.835 8.399 -6.278 1.00 0.00 N ATOM 212 CZ ARG A 14 3.062 8.846 -7.225 1.00 0.00 C ATOM 213 NH1 ARG A 14 2.332 8.007 -7.918 1.00 0.00 N ATOM 214 NH2 ARG A 14 3.036 10.131 -7.467 1.00 0.00 N ATOM 0 H ARG A 14 8.857 5.921 -3.979 1.00 0.00 H new ATOM 0 HA ARG A 14 6.265 6.330 -3.373 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.992 6.860 -5.521 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.703 5.961 -6.297 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.433 7.788 -4.488 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.671 8.704 -5.325 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.644 8.475 -7.394 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.073 6.853 -7.053 1.00 0.00 H new ATOM 0 HE ARG A 14 3.527 8.422 -5.306 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.371 7.008 -7.714 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.725 8.353 -8.661 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.616 10.765 -6.917 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.436 10.499 -8.205 1.00 0.00 H new ATOM 228 N THR A 15 6.252 3.554 -5.187 1.00 0.00 N ATOM 229 CA THR A 15 5.360 2.382 -5.467 1.00 0.00 C ATOM 230 C THR A 15 5.495 1.274 -4.423 1.00 0.00 C ATOM 231 O THR A 15 4.513 0.602 -4.169 1.00 0.00 O ATOM 232 CB THR A 15 5.578 1.740 -6.839 1.00 0.00 C ATOM 233 OG1 THR A 15 6.442 2.504 -7.678 1.00 0.00 O ATOM 234 CG2 THR A 15 4.217 1.523 -7.501 1.00 0.00 C ATOM 0 H THR A 15 7.173 3.510 -5.623 1.00 0.00 H new ATOM 0 HA THR A 15 4.362 2.820 -5.435 1.00 0.00 H new ATOM 0 HB THR A 15 6.080 0.784 -6.692 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.548 2.049 -8.539 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.358 1.066 -8.480 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.610 0.867 -6.878 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.712 2.482 -7.617 1.00 0.00 H new ATOM 242 N THR A 16 6.649 1.077 -3.829 1.00 0.00 N ATOM 243 CA THR A 16 6.818 0.006 -2.799 1.00 0.00 C ATOM 244 C THR A 16 5.804 0.235 -1.683 1.00 0.00 C ATOM 245 O THR A 16 5.255 -0.709 -1.152 1.00 0.00 O ATOM 246 CB THR A 16 8.207 -0.055 -2.160 1.00 0.00 C ATOM 247 OG1 THR A 16 9.084 0.942 -2.673 1.00 0.00 O ATOM 248 CG2 THR A 16 8.799 -1.458 -2.331 1.00 0.00 C ATOM 0 H THR A 16 7.491 1.621 -4.018 1.00 0.00 H new ATOM 0 HA THR A 16 6.670 -0.937 -3.325 1.00 0.00 H new ATOM 0 HB THR A 16 8.094 0.155 -1.096 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.993 0.778 -2.346 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.788 -1.494 -1.874 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.149 -2.188 -1.849 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.882 -1.691 -3.393 1.00 0.00 H new ATOM 256 N ALA A 17 5.561 1.476 -1.352 1.00 0.00 N ATOM 257 CA ALA A 17 4.576 1.808 -0.287 1.00 0.00 C ATOM 258 C ALA A 17 3.204 1.491 -0.882 1.00 0.00 C ATOM 259 O ALA A 17 2.382 0.904 -0.205 1.00 0.00 O ATOM 260 CB ALA A 17 4.741 3.274 0.119 1.00 0.00 C ATOM 0 H ALA A 17 6.011 2.284 -1.782 1.00 0.00 H new ATOM 0 HA ALA A 17 4.715 1.233 0.628 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.020 3.519 0.899 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.751 3.436 0.495 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.569 3.913 -0.747 1.00 0.00 H new ATOM 266 N SER A 18 2.994 1.857 -2.135 1.00 0.00 N ATOM 267 CA SER A 18 1.725 1.605 -2.888 1.00 0.00 C ATOM 268 C SER A 18 1.353 0.116 -2.796 1.00 0.00 C ATOM 269 O SER A 18 0.181 -0.218 -2.768 1.00 0.00 O ATOM 270 CB SER A 18 1.940 1.980 -4.359 1.00 0.00 C ATOM 271 OG SER A 18 0.713 2.445 -4.910 1.00 0.00 O ATOM 0 H SER A 18 3.697 2.347 -2.688 1.00 0.00 H new ATOM 0 HA SER A 18 0.921 2.204 -2.460 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.705 2.752 -4.441 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.299 1.116 -4.918 1.00 0.00 H new ATOM 0 HG SER A 18 0.847 2.687 -5.850 1.00 0.00 H new ATOM 277 N TYR A 19 2.342 -0.755 -2.735 1.00 0.00 N ATOM 278 CA TYR A 19 2.129 -2.229 -2.628 1.00 0.00 C ATOM 279 C TYR A 19 1.257 -2.458 -1.397 1.00 0.00 C ATOM 280 O TYR A 19 0.268 -3.170 -1.436 1.00 0.00 O ATOM 281 CB TYR A 19 3.477 -2.903 -2.373 1.00 0.00 C ATOM 282 CG TYR A 19 4.424 -2.792 -3.555 1.00 0.00 C ATOM 283 CD1 TYR A 19 4.035 -2.190 -4.764 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.719 -3.304 -3.431 1.00 0.00 C ATOM 285 CE1 TYR A 19 4.927 -2.102 -5.835 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.612 -3.217 -4.503 1.00 0.00 C ATOM 287 CZ TYR A 19 6.221 -2.616 -5.706 1.00 0.00 C ATOM 288 OH TYR A 19 7.106 -2.534 -6.761 1.00 0.00 O ATOM 0 H TYR A 19 3.325 -0.484 -2.757 1.00 0.00 H new ATOM 0 HA TYR A 19 1.674 -2.627 -3.535 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.943 -2.453 -1.497 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.314 -3.956 -2.142 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.036 -1.792 -4.866 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.030 -3.767 -2.506 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.618 -1.638 -6.760 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.611 -3.616 -4.403 1.00 0.00 H new ATOM 0 HH TYR A 19 7.961 -2.938 -6.503 1.00 0.00 H new ATOM 298 N VAL A 20 1.670 -1.820 -0.327 1.00 0.00 N ATOM 299 CA VAL A 20 0.961 -1.901 0.971 1.00 0.00 C ATOM 300 C VAL A 20 -0.385 -1.153 0.891 1.00 0.00 C ATOM 301 O VAL A 20 -1.397 -1.710 1.275 1.00 0.00 O ATOM 302 CB VAL A 20 1.859 -1.327 2.076 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.047 -0.834 3.277 1.00 0.00 C ATOM 304 CG2 VAL A 20 2.844 -2.400 2.552 1.00 0.00 C ATOM 0 H VAL A 20 2.500 -1.228 -0.310 1.00 0.00 H new ATOM 0 HA VAL A 20 0.744 -2.942 1.209 1.00 0.00 H new ATOM 0 HB VAL A 20 2.393 -0.477 1.652 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.723 -0.436 4.034 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.361 -0.051 2.955 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.479 -1.664 3.697 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.479 -1.988 3.336 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.291 -3.254 2.944 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.463 -2.722 1.715 1.00 0.00 H new ATOM 314 N ILE A 21 -0.390 0.077 0.408 1.00 0.00 N ATOM 315 CA ILE A 21 -1.625 0.922 0.278 1.00 0.00 C ATOM 316 C ILE A 21 -2.721 0.176 -0.489 1.00 0.00 C ATOM 317 O ILE A 21 -3.879 0.188 -0.103 1.00 0.00 O ATOM 318 CB ILE A 21 -1.326 2.223 -0.473 1.00 0.00 C ATOM 319 CG1 ILE A 21 -0.071 2.887 0.091 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.499 3.188 -0.284 1.00 0.00 C ATOM 321 CD1 ILE A 21 0.146 4.256 -0.541 1.00 0.00 C ATOM 0 H ILE A 21 0.456 0.546 0.085 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.963 1.146 1.290 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.176 1.992 -1.528 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.163 2.991 1.172 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.796 2.254 -0.095 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.295 4.117 -0.815 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.409 2.736 -0.679 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.630 3.398 0.778 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.045 4.711 -0.125 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.261 4.145 -1.619 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.713 4.894 -0.332 1.00 0.00 H new ATOM 333 N ASN A 22 -2.335 -0.466 -1.565 1.00 0.00 N ATOM 334 CA ASN A 22 -3.278 -1.243 -2.423 1.00 0.00 C ATOM 335 C ASN A 22 -3.622 -2.602 -1.784 1.00 0.00 C ATOM 336 O ASN A 22 -4.501 -3.279 -2.285 1.00 0.00 O ATOM 337 CB ASN A 22 -2.588 -1.483 -3.769 1.00 0.00 C ATOM 338 CG ASN A 22 -2.881 -0.335 -4.738 1.00 0.00 C ATOM 339 OD1 ASN A 22 -3.740 -0.452 -5.589 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.199 0.776 -4.649 1.00 0.00 N ATOM 0 H ASN A 22 -1.369 -0.482 -1.893 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.206 -0.683 -2.542 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.512 -1.575 -3.621 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.932 -2.424 -4.197 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.388 1.544 -5.294 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.477 0.876 -3.935 1.00 0.00 H new ATOM 347 N GLY A 23 -2.956 -3.004 -0.717 1.00 0.00 N ATOM 348 CA GLY A 23 -3.223 -4.313 -0.044 1.00 0.00 C ATOM 349 C GLY A 23 -2.674 -5.429 -0.941 1.00 0.00 C ATOM 350 O GLY A 23 -3.261 -6.490 -1.025 1.00 0.00 O ATOM 0 H GLY A 23 -2.217 -2.456 -0.277 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.746 -4.342 0.935 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.292 -4.446 0.119 1.00 0.00 H new ATOM 354 N LYS A 24 -1.565 -5.177 -1.604 1.00 0.00 N ATOM 355 CA LYS A 24 -0.913 -6.153 -2.524 1.00 0.00 C ATOM 356 C LYS A 24 0.553 -6.434 -2.176 1.00 0.00 C ATOM 357 O LYS A 24 1.249 -6.995 -3.002 1.00 0.00 O ATOM 358 CB LYS A 24 -0.953 -5.507 -3.898 1.00 0.00 C ATOM 359 CG LYS A 24 -2.131 -6.036 -4.714 1.00 0.00 C ATOM 360 CD LYS A 24 -3.325 -5.081 -4.620 1.00 0.00 C ATOM 361 CE LYS A 24 -3.775 -4.669 -6.025 1.00 0.00 C ATOM 362 NZ LYS A 24 -4.358 -5.841 -6.743 1.00 0.00 N ATOM 0 H LYS A 24 -1.068 -4.289 -1.536 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.437 -7.106 -2.459 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.034 -4.425 -3.794 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.021 -5.707 -4.426 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.834 -6.154 -5.756 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.418 -7.023 -4.350 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.147 -5.564 -4.092 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.051 -4.198 -4.043 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.513 -3.870 -5.959 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.927 -4.275 -6.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.519 -5.592 -7.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.700 -6.644 -6.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.262 -6.104 -6.302 1.00 0.00 H new ATOM 376 N ALA A 25 1.020 -6.062 -1.005 1.00 0.00 N ATOM 377 CA ALA A 25 2.443 -6.298 -0.592 1.00 0.00 C ATOM 378 C ALA A 25 2.918 -7.709 -0.982 1.00 0.00 C ATOM 379 O ALA A 25 3.959 -7.842 -1.603 1.00 0.00 O ATOM 380 CB ALA A 25 2.600 -6.084 0.918 1.00 0.00 C ATOM 0 H ALA A 25 0.456 -5.590 -0.298 1.00 0.00 H new ATOM 0 HA ALA A 25 3.067 -5.578 -1.122 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.637 -6.258 1.204 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.321 -5.061 1.172 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.954 -6.780 1.453 1.00 0.00 H new ATOM 386 N LYS A 26 2.159 -8.725 -0.629 1.00 0.00 N ATOM 387 CA LYS A 26 2.486 -10.146 -0.946 1.00 0.00 C ATOM 388 C LYS A 26 2.595 -10.354 -2.469 1.00 0.00 C ATOM 389 O LYS A 26 3.445 -11.104 -2.910 1.00 0.00 O ATOM 390 CB LYS A 26 1.391 -11.056 -0.373 1.00 0.00 C ATOM 391 CG LYS A 26 1.906 -11.846 0.837 1.00 0.00 C ATOM 392 CD LYS A 26 1.216 -11.357 2.115 1.00 0.00 C ATOM 393 CE LYS A 26 1.596 -12.251 3.304 1.00 0.00 C ATOM 394 NZ LYS A 26 1.259 -11.589 4.602 1.00 0.00 N ATOM 0 H LYS A 26 1.288 -8.614 -0.110 1.00 0.00 H new ATOM 0 HA LYS A 26 3.447 -10.396 -0.497 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.531 -10.454 -0.079 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.048 -11.747 -1.143 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.715 -12.910 0.695 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.985 -11.725 0.928 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.505 -10.326 2.320 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.135 -11.364 1.978 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.071 -13.203 3.230 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.663 -12.472 3.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.136 -11.332 5.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.701 -10.731 4.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.706 -12.243 5.192 1.00 0.00 H new ATOM 408 N GLN A 27 1.754 -9.702 -3.248 1.00 0.00 N ATOM 409 CA GLN A 27 1.753 -9.814 -4.747 1.00 0.00 C ATOM 410 C GLN A 27 3.077 -9.347 -5.359 1.00 0.00 C ATOM 411 O GLN A 27 3.568 -9.938 -6.304 1.00 0.00 O ATOM 412 CB GLN A 27 0.719 -8.861 -5.358 1.00 0.00 C ATOM 413 CG GLN A 27 -0.687 -9.137 -4.826 1.00 0.00 C ATOM 414 CD GLN A 27 -1.688 -9.238 -5.984 1.00 0.00 C ATOM 415 OE1 GLN A 27 -2.651 -8.500 -6.053 1.00 0.00 O ATOM 416 NE2 GLN A 27 -1.511 -10.134 -6.916 1.00 0.00 N ATOM 0 H GLN A 27 1.039 -9.071 -2.887 1.00 0.00 H new ATOM 0 HA GLN A 27 1.553 -10.865 -4.956 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.997 -7.831 -5.135 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.725 -8.965 -6.443 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.690 -10.064 -4.253 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.988 -8.340 -4.146 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.708 -10.762 -6.874 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.175 -10.207 -7.686 1.00 0.00 H new ATOM 425 N TYR A 28 3.615 -8.281 -4.822 1.00 0.00 N ATOM 426 CA TYR A 28 4.880 -7.676 -5.304 1.00 0.00 C ATOM 427 C TYR A 28 6.088 -8.441 -4.735 1.00 0.00 C ATOM 428 O TYR A 28 6.410 -9.500 -5.247 1.00 0.00 O ATOM 429 CB TYR A 28 4.780 -6.208 -4.867 1.00 0.00 C ATOM 430 CG TYR A 28 3.593 -5.522 -5.511 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.497 -5.422 -6.904 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.586 -4.973 -4.710 1.00 0.00 C ATOM 433 CE1 TYR A 28 2.405 -4.777 -7.494 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.496 -4.330 -5.301 1.00 0.00 C ATOM 435 CZ TYR A 28 1.402 -4.228 -6.689 1.00 0.00 C ATOM 436 OH TYR A 28 0.321 -3.587 -7.255 1.00 0.00 O ATOM 0 H TYR A 28 3.202 -7.788 -4.031 1.00 0.00 H new ATOM 0 HA TYR A 28 5.027 -7.732 -6.383 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.689 -6.155 -3.782 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.696 -5.683 -5.136 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.271 -5.845 -7.527 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.651 -5.046 -3.634 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.337 -4.703 -8.569 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.720 -3.909 -4.679 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.278 -3.268 -6.548 1.00 0.00 H new ATOM 446 N ARG A 29 6.734 -7.932 -3.709 1.00 0.00 N ATOM 447 CA ARG A 29 7.915 -8.588 -3.068 1.00 0.00 C ATOM 448 C ARG A 29 8.156 -7.985 -1.675 1.00 0.00 C ATOM 449 O ARG A 29 9.268 -7.702 -1.259 1.00 0.00 O ATOM 450 CB ARG A 29 9.155 -8.491 -3.971 1.00 0.00 C ATOM 451 CG ARG A 29 9.285 -9.753 -4.829 1.00 0.00 C ATOM 452 CD ARG A 29 10.756 -10.021 -5.161 1.00 0.00 C ATOM 453 NE ARG A 29 10.867 -10.751 -6.460 1.00 0.00 N ATOM 454 CZ ARG A 29 11.996 -10.747 -7.120 1.00 0.00 C ATOM 455 NH1 ARG A 29 12.267 -9.759 -7.935 1.00 0.00 N ATOM 456 NH2 ARG A 29 12.842 -11.732 -6.959 1.00 0.00 N ATOM 0 H ARG A 29 6.474 -7.047 -3.273 1.00 0.00 H new ATOM 0 HA ARG A 29 7.709 -9.650 -2.938 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.079 -7.613 -4.612 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.049 -8.364 -3.361 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.864 -10.607 -4.298 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.713 -9.636 -5.749 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.301 -9.079 -5.217 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.215 -10.608 -4.365 1.00 0.00 H new ATOM 0 HE ARG A 29 10.061 -11.253 -6.832 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.599 -8.997 -8.053 1.00 0.00 H new ATOM 0 HH12 ARG A 29 13.146 -9.751 -8.452 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.619 -12.497 -6.322 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.724 -11.735 -7.471 1.00 0.00 H new ATOM 470 N VAL A 30 7.081 -7.801 -0.953 1.00 0.00 N ATOM 471 CA VAL A 30 7.113 -7.235 0.426 1.00 0.00 C ATOM 472 C VAL A 30 6.107 -8.034 1.283 1.00 0.00 C ATOM 473 O VAL A 30 5.417 -7.481 2.118 1.00 0.00 O ATOM 474 CB VAL A 30 6.803 -5.723 0.370 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.440 -5.020 -0.826 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.315 -5.415 0.268 1.00 0.00 C ATOM 0 H VAL A 30 6.143 -8.031 -1.280 1.00 0.00 H new ATOM 0 HA VAL A 30 8.098 -7.327 0.884 1.00 0.00 H new ATOM 0 HB VAL A 30 7.217 -5.358 1.310 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.183 -3.961 -0.805 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.523 -5.131 -0.779 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.070 -5.465 -1.749 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.168 -4.335 0.233 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.911 -5.866 -0.639 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.799 -5.823 1.137 1.00 0.00 H new ATOM 486 N SER A 31 6.037 -9.331 1.050 1.00 0.00 N ATOM 487 CA SER A 31 5.131 -10.307 1.742 1.00 0.00 C ATOM 488 C SER A 31 4.769 -9.940 3.191 1.00 0.00 C ATOM 489 O SER A 31 3.615 -10.040 3.566 1.00 0.00 O ATOM 490 CB SER A 31 5.767 -11.698 1.639 1.00 0.00 C ATOM 491 OG SER A 31 4.857 -12.697 2.087 1.00 0.00 O ATOM 0 H SER A 31 6.624 -9.780 0.348 1.00 0.00 H new ATOM 0 HA SER A 31 4.167 -10.284 1.233 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.055 -11.897 0.607 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.678 -11.733 2.237 1.00 0.00 H new ATOM 0 HG SER A 31 5.277 -13.579 2.013 1.00 0.00 H new ATOM 497 N ASP A 32 5.739 -9.523 3.964 1.00 0.00 N ATOM 498 CA ASP A 32 5.519 -9.128 5.393 1.00 0.00 C ATOM 499 C ASP A 32 6.497 -8.037 5.842 1.00 0.00 C ATOM 500 O ASP A 32 6.093 -7.114 6.521 1.00 0.00 O ATOM 501 CB ASP A 32 5.619 -10.355 6.305 1.00 0.00 C ATOM 502 CG ASP A 32 4.226 -10.710 6.841 1.00 0.00 C ATOM 503 OD1 ASP A 32 3.540 -11.484 6.191 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.859 -10.208 7.891 1.00 0.00 O ATOM 0 H ASP A 32 6.707 -9.437 3.655 1.00 0.00 H new ATOM 0 HA ASP A 32 4.515 -8.712 5.470 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.034 -11.199 5.753 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.298 -10.151 7.133 1.00 0.00 H new ATOM 509 N LYS A 33 7.749 -8.142 5.465 1.00 0.00 N ATOM 510 CA LYS A 33 8.838 -7.172 5.804 1.00 0.00 C ATOM 511 C LYS A 33 8.331 -5.724 5.710 1.00 0.00 C ATOM 512 O LYS A 33 8.393 -4.997 6.686 1.00 0.00 O ATOM 513 CB LYS A 33 9.990 -7.371 4.816 1.00 0.00 C ATOM 514 CG LYS A 33 10.649 -8.748 4.979 1.00 0.00 C ATOM 515 CD LYS A 33 10.091 -9.710 3.924 1.00 0.00 C ATOM 516 CE LYS A 33 11.101 -10.813 3.594 1.00 0.00 C ATOM 517 NZ LYS A 33 10.382 -12.065 3.200 1.00 0.00 N ATOM 0 H LYS A 33 8.079 -8.920 4.894 1.00 0.00 H new ATOM 0 HA LYS A 33 9.172 -7.352 6.826 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.618 -7.265 3.797 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.736 -6.591 4.966 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.730 -8.661 4.871 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.459 -9.138 5.979 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.166 -10.157 4.288 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.843 -9.157 3.018 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.754 -10.489 2.784 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.737 -11.006 4.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.075 -12.808 2.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.777 -12.380 3.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.794 -11.879 2.363 1.00 0.00 H new ATOM 531 N THR A 34 7.832 -5.328 4.558 1.00 0.00 N ATOM 532 CA THR A 34 7.299 -3.943 4.365 1.00 0.00 C ATOM 533 C THR A 34 5.835 -3.879 4.817 1.00 0.00 C ATOM 534 O THR A 34 5.375 -2.784 5.053 1.00 0.00 O ATOM 535 CB THR A 34 7.451 -3.473 2.904 1.00 0.00 C ATOM 536 OG1 THR A 34 8.359 -2.382 2.853 1.00 0.00 O ATOM 537 CG2 THR A 34 6.120 -3.042 2.260 1.00 0.00 C ATOM 0 H THR A 34 7.772 -5.921 3.730 1.00 0.00 H new ATOM 0 HA THR A 34 7.887 -3.262 4.981 1.00 0.00 H new ATOM 0 HB THR A 34 7.823 -4.327 2.337 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.824 -2.384 1.991 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.299 -2.723 1.233 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.425 -3.882 2.263 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.692 -2.215 2.827 1.00 0.00 H new ATOM 545 N VAL A 35 5.113 -4.978 4.939 1.00 0.00 N ATOM 546 CA VAL A 35 3.686 -4.936 5.379 1.00 0.00 C ATOM 547 C VAL A 35 3.661 -4.170 6.703 1.00 0.00 C ATOM 548 O VAL A 35 3.273 -3.024 6.708 1.00 0.00 O ATOM 549 CB VAL A 35 3.155 -6.372 5.510 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.746 -6.406 6.091 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.080 -6.995 4.124 1.00 0.00 C ATOM 0 H VAL A 35 5.467 -5.915 4.747 1.00 0.00 H new ATOM 0 HA VAL A 35 3.038 -4.431 4.662 1.00 0.00 H new ATOM 0 HB VAL A 35 3.831 -6.913 6.172 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.409 -7.440 6.167 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.750 -5.952 7.082 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.071 -5.851 5.440 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.704 -8.015 4.203 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.408 -6.409 3.497 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.074 -7.008 3.677 1.00 0.00 H new ATOM 561 N GLU A 36 4.073 -4.758 7.796 1.00 0.00 N ATOM 562 CA GLU A 36 4.075 -4.028 9.113 1.00 0.00 C ATOM 563 C GLU A 36 4.826 -2.680 9.025 1.00 0.00 C ATOM 564 O GLU A 36 4.441 -1.720 9.666 1.00 0.00 O ATOM 565 CB GLU A 36 4.686 -4.897 10.226 1.00 0.00 C ATOM 566 CG GLU A 36 5.951 -5.635 9.750 1.00 0.00 C ATOM 567 CD GLU A 36 5.740 -7.155 9.751 1.00 0.00 C ATOM 568 OE1 GLU A 36 4.897 -7.634 9.006 1.00 0.00 O ATOM 569 OE2 GLU A 36 6.434 -7.819 10.503 1.00 0.00 O ATOM 0 H GLU A 36 4.412 -5.719 7.840 1.00 0.00 H new ATOM 0 HA GLU A 36 3.034 -3.818 9.359 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.933 -4.269 11.082 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.948 -5.624 10.565 1.00 0.00 H new ATOM 0 HG2 GLU A 36 6.213 -5.302 8.746 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.789 -5.381 10.399 1.00 0.00 H new ATOM 576 N LYS A 37 5.879 -2.621 8.239 1.00 0.00 N ATOM 577 CA LYS A 37 6.728 -1.397 8.032 1.00 0.00 C ATOM 578 C LYS A 37 5.966 -0.232 7.371 1.00 0.00 C ATOM 579 O LYS A 37 5.971 0.884 7.858 1.00 0.00 O ATOM 580 CB LYS A 37 7.855 -1.814 7.081 1.00 0.00 C ATOM 581 CG LYS A 37 9.053 -0.868 7.152 1.00 0.00 C ATOM 582 CD LYS A 37 9.930 -1.103 5.919 1.00 0.00 C ATOM 583 CE LYS A 37 10.696 0.172 5.561 1.00 0.00 C ATOM 584 NZ LYS A 37 12.091 0.100 6.087 1.00 0.00 N ATOM 0 H LYS A 37 6.202 -3.424 7.700 1.00 0.00 H new ATOM 0 HA LYS A 37 7.073 -1.045 9.004 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.179 -2.826 7.326 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.475 -1.839 6.060 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.716 0.168 7.186 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.624 -1.047 8.063 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.632 -1.914 6.113 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.310 -1.412 5.077 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.714 0.303 4.479 1.00 0.00 H new ATOM 0 HE3 LYS A 37 10.186 1.040 5.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.601 0.971 5.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 12.067 -0.003 7.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.578 -0.718 5.669 1.00 0.00 H new ATOM 598 N VAL A 38 5.345 -0.526 6.258 1.00 0.00 N ATOM 599 CA VAL A 38 4.561 0.438 5.426 1.00 0.00 C ATOM 600 C VAL A 38 3.072 0.490 5.800 1.00 0.00 C ATOM 601 O VAL A 38 2.479 1.554 5.732 1.00 0.00 O ATOM 602 CB VAL A 38 4.751 -0.033 3.974 1.00 0.00 C ATOM 603 CG1 VAL A 38 3.932 0.764 2.961 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.227 0.044 3.578 1.00 0.00 C ATOM 0 H VAL A 38 5.353 -1.468 5.866 1.00 0.00 H new ATOM 0 HA VAL A 38 4.918 1.455 5.586 1.00 0.00 H new ATOM 0 HB VAL A 38 4.394 -1.062 3.948 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.116 0.377 1.959 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.872 0.672 3.197 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.223 1.814 3.003 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.345 -0.292 2.548 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.574 1.074 3.666 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.815 -0.594 4.238 1.00 0.00 H new ATOM 614 N MET A 39 2.473 -0.622 6.177 1.00 0.00 N ATOM 615 CA MET A 39 1.017 -0.654 6.545 1.00 0.00 C ATOM 616 C MET A 39 0.742 0.255 7.746 1.00 0.00 C ATOM 617 O MET A 39 -0.278 0.922 7.782 1.00 0.00 O ATOM 618 CB MET A 39 0.539 -2.075 6.871 1.00 0.00 C ATOM 619 CG MET A 39 0.770 -3.053 5.710 1.00 0.00 C ATOM 620 SD MET A 39 -0.759 -3.308 4.773 1.00 0.00 S ATOM 621 CE MET A 39 0.005 -4.119 3.346 1.00 0.00 C ATOM 0 H MET A 39 2.943 -1.525 6.246 1.00 0.00 H new ATOM 0 HA MET A 39 0.465 -0.295 5.677 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.062 -2.437 7.756 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.523 -2.051 7.116 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.546 -2.665 5.050 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.128 -4.007 6.097 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.103 -3.485 2.466 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.063 -4.286 3.546 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.485 -5.076 3.166 1.00 0.00 H new ATOM 631 N ALA A 40 1.648 0.275 8.698 1.00 0.00 N ATOM 632 CA ALA A 40 1.518 1.121 9.926 1.00 0.00 C ATOM 633 C ALA A 40 1.334 2.603 9.563 1.00 0.00 C ATOM 634 O ALA A 40 0.715 3.314 10.324 1.00 0.00 O ATOM 635 CB ALA A 40 2.786 0.984 10.776 1.00 0.00 C ATOM 0 H ALA A 40 2.502 -0.282 8.670 1.00 0.00 H new ATOM 0 HA ALA A 40 0.643 0.780 10.479 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.693 1.600 11.671 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.919 -0.058 11.065 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.649 1.313 10.198 1.00 0.00 H new ATOM 641 N VAL A 41 1.853 3.050 8.437 1.00 0.00 N ATOM 642 CA VAL A 41 1.732 4.471 7.994 1.00 0.00 C ATOM 643 C VAL A 41 0.450 4.633 7.161 1.00 0.00 C ATOM 644 O VAL A 41 -0.289 5.576 7.356 1.00 0.00 O ATOM 645 CB VAL A 41 3.025 4.817 7.221 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.785 5.265 5.780 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.787 5.915 7.965 1.00 0.00 C ATOM 0 H VAL A 41 2.374 2.460 7.788 1.00 0.00 H new ATOM 0 HA VAL A 41 1.638 5.167 8.828 1.00 0.00 H new ATOM 0 HB VAL A 41 3.605 3.896 7.170 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.740 5.490 5.305 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.285 4.468 5.230 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.159 6.157 5.776 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.699 6.159 7.420 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.161 6.804 8.042 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.045 5.566 8.965 1.00 0.00 H new ATOM 657 N VAL A 42 0.187 3.729 6.248 1.00 0.00 N ATOM 658 CA VAL A 42 -1.036 3.803 5.389 1.00 0.00 C ATOM 659 C VAL A 42 -2.289 3.827 6.272 1.00 0.00 C ATOM 660 O VAL A 42 -3.130 4.689 6.091 1.00 0.00 O ATOM 661 CB VAL A 42 -1.044 2.618 4.409 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.294 2.628 3.524 1.00 0.00 C ATOM 663 CG2 VAL A 42 0.195 2.697 3.512 1.00 0.00 C ATOM 0 H VAL A 42 0.784 2.924 6.059 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.030 4.722 4.803 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.042 1.698 4.993 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.265 1.776 2.844 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.184 2.563 4.150 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.324 3.552 2.947 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.194 1.859 2.815 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.181 3.633 2.954 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.093 2.656 4.128 1.00 0.00 H new ATOM 673 N ARG A 43 -2.411 2.909 7.204 1.00 0.00 N ATOM 674 CA ARG A 43 -3.593 2.862 8.101 1.00 0.00 C ATOM 675 C ARG A 43 -3.498 3.888 9.246 1.00 0.00 C ATOM 676 O ARG A 43 -4.514 4.201 9.842 1.00 0.00 O ATOM 677 CB ARG A 43 -3.761 1.433 8.624 1.00 0.00 C ATOM 678 CG ARG A 43 -4.669 0.629 7.688 1.00 0.00 C ATOM 679 CD ARG A 43 -5.428 -0.442 8.476 1.00 0.00 C ATOM 680 NE ARG A 43 -6.376 -1.162 7.574 1.00 0.00 N ATOM 681 CZ ARG A 43 -6.091 -2.361 7.135 1.00 0.00 C ATOM 682 NH1 ARG A 43 -6.428 -3.406 7.846 1.00 0.00 N ATOM 683 NH2 ARG A 43 -5.473 -2.505 5.989 1.00 0.00 N ATOM 0 H ARG A 43 -1.721 2.178 7.377 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.479 3.141 7.531 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.787 0.950 8.701 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.187 1.453 9.627 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.376 1.296 7.194 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -4.072 0.160 6.905 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.724 -1.148 8.917 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.975 0.019 9.299 1.00 0.00 H new ATOM 0 HE ARG A 43 -7.251 -0.716 7.299 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.910 -3.283 8.737 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -6.209 -4.344 7.510 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -5.215 -1.684 5.442 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -5.249 -3.438 5.644 1.00 0.00 H new ATOM 697 N GLU A 44 -2.329 4.414 9.542 1.00 0.00 N ATOM 698 CA GLU A 44 -2.155 5.429 10.628 1.00 0.00 C ATOM 699 C GLU A 44 -2.776 6.728 10.109 1.00 0.00 C ATOM 700 O GLU A 44 -3.540 7.384 10.793 1.00 0.00 O ATOM 701 CB GLU A 44 -0.653 5.594 10.928 1.00 0.00 C ATOM 702 CG GLU A 44 -0.227 7.025 11.290 1.00 0.00 C ATOM 703 CD GLU A 44 -0.643 7.400 12.720 1.00 0.00 C ATOM 704 OE1 GLU A 44 -0.053 6.870 13.648 1.00 0.00 O ATOM 705 OE2 GLU A 44 -1.543 8.213 12.865 1.00 0.00 O ATOM 0 H GLU A 44 -1.464 4.172 9.059 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.639 5.132 11.558 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.385 4.930 11.750 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.084 5.269 10.057 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.854 7.119 11.190 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.674 7.726 10.586 1.00 0.00 H new ATOM 712 N HIS A 45 -2.430 7.072 8.893 1.00 0.00 N ATOM 713 CA HIS A 45 -2.934 8.300 8.223 1.00 0.00 C ATOM 714 C HIS A 45 -4.272 8.034 7.510 1.00 0.00 C ATOM 715 O HIS A 45 -4.961 8.972 7.153 1.00 0.00 O ATOM 716 CB HIS A 45 -1.835 8.706 7.246 1.00 0.00 C ATOM 717 CG HIS A 45 -0.561 8.965 8.011 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.392 10.037 8.874 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.619 8.267 8.056 1.00 0.00 C ATOM 720 CE1 HIS A 45 0.847 9.947 9.391 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.508 8.887 8.927 1.00 0.00 N ATOM 0 H HIS A 45 -1.791 6.524 8.318 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.141 9.099 8.935 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.677 7.918 6.510 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.132 9.600 6.697 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.827 7.367 7.496 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.258 10.651 10.099 1.00 0.00 H new ATOM 0 HE2 HIS A 45 2.457 8.595 9.160 1.00 0.00 H new ATOM 729 N ASN A 46 -4.623 6.779 7.308 1.00 0.00 N ATOM 730 CA ASN A 46 -5.888 6.341 6.633 1.00 0.00 C ATOM 731 C ASN A 46 -5.846 6.604 5.120 1.00 0.00 C ATOM 732 O ASN A 46 -6.866 6.797 4.473 1.00 0.00 O ATOM 733 CB ASN A 46 -7.083 7.042 7.276 1.00 0.00 C ATOM 734 CG ASN A 46 -8.373 6.252 7.026 1.00 0.00 C ATOM 735 OD1 ASN A 46 -8.540 5.156 7.524 1.00 0.00 O ATOM 736 ND2 ASN A 46 -9.309 6.755 6.267 1.00 0.00 N ATOM 0 H ASN A 46 -4.041 5.996 7.606 1.00 0.00 H new ATOM 0 HA ASN A 46 -5.992 5.264 6.766 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.916 7.146 8.348 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.182 8.049 6.870 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.167 6.229 6.099 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.183 7.674 5.842 1.00 0.00 H new ATOM 743 N TYR A 47 -4.662 6.599 4.563 1.00 0.00 N ATOM 744 CA TYR A 47 -4.472 6.829 3.102 1.00 0.00 C ATOM 745 C TYR A 47 -4.983 5.586 2.361 1.00 0.00 C ATOM 746 O TYR A 47 -4.474 4.495 2.548 1.00 0.00 O ATOM 747 CB TYR A 47 -2.987 7.067 2.815 1.00 0.00 C ATOM 748 CG TYR A 47 -2.748 7.418 1.363 1.00 0.00 C ATOM 749 CD1 TYR A 47 -3.556 8.355 0.710 1.00 0.00 C ATOM 750 CD2 TYR A 47 -1.707 6.796 0.669 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.323 8.671 -0.634 1.00 0.00 C ATOM 752 CE2 TYR A 47 -1.473 7.112 -0.673 1.00 0.00 C ATOM 753 CZ TYR A 47 -2.279 8.047 -1.327 1.00 0.00 C ATOM 754 OH TYR A 47 -2.035 8.350 -2.651 1.00 0.00 O ATOM 0 H TYR A 47 -3.795 6.440 5.077 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.025 7.706 2.766 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.618 7.873 3.450 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.419 6.173 3.072 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.362 8.836 1.244 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.083 6.071 1.169 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -3.948 9.395 -1.135 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.666 6.631 -1.206 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.300 9.277 -2.829 1.00 0.00 H new ATOM 764 N HIS A 48 -5.985 5.771 1.537 1.00 0.00 N ATOM 765 CA HIS A 48 -6.587 4.646 0.755 1.00 0.00 C ATOM 766 C HIS A 48 -6.277 4.774 -0.747 1.00 0.00 C ATOM 767 O HIS A 48 -6.104 5.878 -1.243 1.00 0.00 O ATOM 768 CB HIS A 48 -8.108 4.644 0.962 1.00 0.00 C ATOM 769 CG HIS A 48 -8.456 3.986 2.271 1.00 0.00 C ATOM 770 ND1 HIS A 48 -8.289 4.620 3.493 1.00 0.00 N ATOM 771 CD2 HIS A 48 -8.967 2.743 2.563 1.00 0.00 C ATOM 772 CE1 HIS A 48 -8.692 3.769 4.450 1.00 0.00 C ATOM 773 NE2 HIS A 48 -9.115 2.610 3.942 1.00 0.00 N ATOM 0 H HIS A 48 -6.421 6.678 1.370 1.00 0.00 H new ATOM 0 HA HIS A 48 -6.153 3.712 1.112 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.485 5.667 0.950 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.593 4.116 0.141 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -7.926 5.562 3.638 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -9.216 1.985 1.834 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -8.676 3.996 5.506 1.00 0.00 H new ATOM 781 N PRO A 49 -6.226 3.643 -1.427 1.00 0.00 N ATOM 782 CA PRO A 49 -5.946 3.580 -2.890 1.00 0.00 C ATOM 783 C PRO A 49 -7.159 4.110 -3.669 1.00 0.00 C ATOM 784 O PRO A 49 -8.279 3.686 -3.439 1.00 0.00 O ATOM 785 CB PRO A 49 -5.665 2.096 -3.144 1.00 0.00 C ATOM 786 CG PRO A 49 -6.373 1.330 -2.020 1.00 0.00 C ATOM 787 CD PRO A 49 -6.445 2.293 -0.831 1.00 0.00 C ATOM 0 HA PRO A 49 -5.107 4.195 -3.216 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -6.040 1.790 -4.120 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -4.594 1.896 -3.137 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -7.370 1.017 -2.329 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -5.823 0.426 -1.757 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -7.411 2.233 -0.330 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -5.684 2.060 -0.086 1.00 0.00 H new ATOM 795 N ASN A 50 -6.915 5.037 -4.571 1.00 0.00 N ATOM 796 CA ASN A 50 -7.969 5.680 -5.418 1.00 0.00 C ATOM 797 C ASN A 50 -8.805 6.610 -4.529 1.00 0.00 C ATOM 798 O ASN A 50 -9.818 6.219 -3.970 1.00 0.00 O ATOM 799 CB ASN A 50 -8.864 4.648 -6.128 1.00 0.00 C ATOM 800 CG ASN A 50 -9.700 5.347 -7.209 1.00 0.00 C ATOM 801 OD1 ASN A 50 -9.365 5.284 -8.375 1.00 0.00 O ATOM 802 ND2 ASN A 50 -10.777 6.017 -6.890 1.00 0.00 N ATOM 0 H ASN A 50 -5.976 5.389 -4.760 1.00 0.00 H new ATOM 0 HA ASN A 50 -7.481 6.250 -6.208 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -8.250 3.867 -6.577 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -9.519 4.162 -5.405 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -11.324 6.479 -7.616 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -11.070 6.078 -5.915 1.00 0.00 H new ATOM 809 N ALA A 51 -8.365 7.841 -4.405 1.00 0.00 N ATOM 810 CA ALA A 51 -9.064 8.862 -3.577 1.00 0.00 C ATOM 811 C ALA A 51 -10.381 9.298 -4.241 1.00 0.00 C ATOM 812 O ALA A 51 -10.773 8.787 -5.277 1.00 0.00 O ATOM 813 CB ALA A 51 -8.124 10.056 -3.376 1.00 0.00 C ATOM 0 H ALA A 51 -7.521 8.185 -4.862 1.00 0.00 H new ATOM 0 HA ALA A 51 -9.320 8.436 -2.607 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -8.622 10.813 -2.771 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -7.218 9.724 -2.869 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -7.863 10.480 -4.345 1.00 0.00 H new ATOM 819 N VAL A 52 -11.046 10.245 -3.620 1.00 0.00 N ATOM 820 CA VAL A 52 -12.351 10.827 -4.079 1.00 0.00 C ATOM 821 C VAL A 52 -13.504 9.842 -3.825 1.00 0.00 C ATOM 822 O VAL A 52 -13.506 8.719 -4.300 1.00 0.00 O ATOM 823 CB VAL A 52 -12.288 11.226 -5.563 1.00 0.00 C ATOM 824 CG1 VAL A 52 -13.625 11.813 -6.033 1.00 0.00 C ATOM 825 CG2 VAL A 52 -11.185 12.266 -5.784 1.00 0.00 C ATOM 0 H VAL A 52 -10.710 10.665 -2.753 1.00 0.00 H new ATOM 0 HA VAL A 52 -12.540 11.730 -3.499 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.072 10.327 -6.140 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -13.552 12.087 -7.086 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -14.413 11.071 -5.904 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -13.861 12.699 -5.443 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -11.150 12.541 -6.838 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -11.395 13.152 -5.185 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -10.224 11.846 -5.486 1.00 0.00 H new ATOM 835 N ALA A 53 -14.481 10.289 -3.068 1.00 0.00 N ATOM 836 CA ALA A 53 -15.676 9.454 -2.727 1.00 0.00 C ATOM 837 C ALA A 53 -16.740 9.537 -3.832 1.00 0.00 C ATOM 838 O ALA A 53 -17.043 10.611 -4.327 1.00 0.00 O ATOM 839 CB ALA A 53 -16.284 9.926 -1.403 1.00 0.00 C ATOM 0 H ALA A 53 -14.498 11.225 -2.662 1.00 0.00 H new ATOM 0 HA ALA A 53 -15.348 8.419 -2.634 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -17.153 9.313 -1.163 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -15.543 9.833 -0.609 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -16.589 10.968 -1.494 1.00 0.00 H new ATOM 845 N ALA A 54 -17.293 8.403 -4.204 1.00 0.00 N ATOM 846 CA ALA A 54 -18.343 8.310 -5.265 1.00 0.00 C ATOM 847 C ALA A 54 -19.608 9.108 -4.900 1.00 0.00 C ATOM 848 O ALA A 54 -20.225 9.690 -5.775 1.00 0.00 O ATOM 849 CB ALA A 54 -18.723 6.843 -5.492 1.00 0.00 C ATOM 0 H ALA A 54 -17.045 7.502 -3.795 1.00 0.00 H new ATOM 0 HA ALA A 54 -17.924 8.740 -6.175 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -19.488 6.781 -6.266 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -17.842 6.284 -5.807 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -19.109 6.420 -4.565 1.00 0.00 H new ATOM 855 N GLY A 55 -19.988 9.133 -3.639 1.00 0.00 N ATOM 856 CA GLY A 55 -21.205 9.880 -3.182 1.00 0.00 C ATOM 857 C GLY A 55 -22.492 9.166 -3.623 1.00 0.00 C ATOM 858 O GLY A 55 -23.432 9.818 -4.041 1.00 0.00 O ATOM 0 H GLY A 55 -19.489 8.653 -2.890 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -21.191 9.973 -2.096 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -21.189 10.891 -3.589 1.00 0.00 H new ATOM 862 N LEU A 56 -22.526 7.855 -3.529 1.00 0.00 N ATOM 863 CA LEU A 56 -23.722 7.053 -3.926 1.00 0.00 C ATOM 864 C LEU A 56 -24.518 6.670 -2.670 1.00 0.00 C ATOM 865 O LEU A 56 -25.724 6.839 -2.629 1.00 0.00 O ATOM 866 CB LEU A 56 -23.210 5.841 -4.726 1.00 0.00 C ATOM 867 CG LEU A 56 -24.151 4.634 -4.640 1.00 0.00 C ATOM 868 CD1 LEU A 56 -25.458 4.914 -5.388 1.00 0.00 C ATOM 869 CD2 LEU A 56 -23.469 3.410 -5.255 1.00 0.00 C ATOM 0 H LEU A 56 -21.747 7.295 -3.182 1.00 0.00 H new ATOM 0 HA LEU A 56 -24.411 7.613 -4.558 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -23.087 6.126 -5.771 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -22.225 5.556 -4.355 1.00 0.00 H new ATOM 0 HG LEU A 56 -24.380 4.445 -3.591 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -26.112 4.045 -5.315 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -25.952 5.779 -4.945 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -25.241 5.118 -6.437 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -24.138 2.552 -5.194 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -23.232 3.612 -6.300 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -22.550 3.193 -4.710 1.00 0.00 H new ATOM 881 N ARG A 57 -23.833 6.164 -1.673 1.00 0.00 N ATOM 882 CA ARG A 57 -24.462 5.739 -0.380 1.00 0.00 C ATOM 883 C ARG A 57 -25.085 6.939 0.348 1.00 0.00 C ATOM 884 O ARG A 57 -26.232 6.862 0.748 1.00 0.00 O ATOM 885 CB ARG A 57 -23.404 5.093 0.525 1.00 0.00 C ATOM 886 CG ARG A 57 -23.554 3.568 0.517 1.00 0.00 C ATOM 887 CD ARG A 57 -24.327 3.110 1.760 1.00 0.00 C ATOM 888 NE ARG A 57 -23.490 3.284 2.985 1.00 0.00 N ATOM 889 CZ ARG A 57 -23.753 2.591 4.059 1.00 0.00 C ATOM 890 NH1 ARG A 57 -23.379 1.336 4.128 1.00 0.00 N ATOM 891 NH2 ARG A 57 -24.382 3.161 5.054 1.00 0.00 N ATOM 0 H ARG A 57 -22.823 6.023 -1.704 1.00 0.00 H new ATOM 0 HA ARG A 57 -25.248 5.019 -0.605 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -22.406 5.369 0.183 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -23.508 5.470 1.543 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -24.078 3.251 -0.385 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -22.571 3.098 0.496 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -25.248 3.685 1.856 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -24.614 2.064 1.653 1.00 0.00 H new ATOM 0 HE ARG A 57 -22.713 3.945 2.982 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -22.886 0.907 3.345 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -23.581 0.789 4.965 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -24.663 4.139 4.986 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -24.592 2.627 5.897 1.00 0.00 H new ATOM 905 N LEU A 58 -24.338 8.014 0.513 1.00 0.00 N ATOM 906 CA LEU A 58 -24.814 9.254 1.206 1.00 0.00 C ATOM 907 C LEU A 58 -25.313 8.909 2.620 1.00 0.00 C ATOM 908 O LEU A 58 -26.505 8.853 2.877 1.00 0.00 O ATOM 909 CB LEU A 58 -25.898 9.943 0.359 1.00 0.00 C ATOM 910 CG LEU A 58 -25.576 11.433 0.198 1.00 0.00 C ATOM 911 CD1 LEU A 58 -26.531 12.056 -0.824 1.00 0.00 C ATOM 912 CD2 LEU A 58 -25.741 12.157 1.539 1.00 0.00 C ATOM 0 H LEU A 58 -23.377 8.079 0.178 1.00 0.00 H new ATOM 0 HA LEU A 58 -23.987 9.956 1.315 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -25.960 9.469 -0.621 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -26.872 9.823 0.834 1.00 0.00 H new ATOM 0 HG LEU A 58 -24.546 11.535 -0.144 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -26.301 13.115 -0.938 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -26.414 11.554 -1.784 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -27.558 11.943 -0.478 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -25.510 13.215 1.412 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -26.768 12.049 1.887 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -25.062 11.722 2.273 1.00 0.00 H new ATOM 924 N GLN A 59 -24.379 8.683 3.523 1.00 0.00 N ATOM 925 CA GLN A 59 -24.668 8.333 4.949 1.00 0.00 C ATOM 926 C GLN A 59 -25.326 6.938 5.023 1.00 0.00 C ATOM 927 O GLN A 59 -24.582 5.970 5.001 1.00 0.00 O ATOM 928 CB GLN A 59 -25.511 9.459 5.575 1.00 0.00 C ATOM 929 CG GLN A 59 -25.342 9.482 7.096 1.00 0.00 C ATOM 930 CD GLN A 59 -25.814 10.835 7.637 1.00 0.00 C ATOM 931 OE1 GLN A 59 -25.010 11.696 7.936 1.00 0.00 O ATOM 932 NE2 GLN A 59 -27.089 11.074 7.780 1.00 0.00 N ATOM 0 H GLN A 59 -23.382 8.731 3.312 1.00 0.00 H new ATOM 0 HA GLN A 59 -23.751 8.260 5.534 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -25.211 10.420 5.157 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -26.562 9.316 5.323 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -25.918 8.675 7.550 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -24.298 9.316 7.360 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -27.773 10.359 7.532 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -27.402 11.976 8.139 1.00 0.00 H new TER 941 GLN A 59