USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 362 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 37 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 38 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0156) USER MOD Set 2.1: A 2 HIS : no HD1:sc= -0.33 K(o=-0.34,f=-1.7) USER MOD Set 2.2: A 4 MET CE :methyl -123:sc=-0.00663 (180deg=-0.147) USER MOD Single : A 1 VAL N :NH3+ 180:sc= -0.117 (180deg=-0.117) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 GLN : amide:sc= 0.701 K(o=0.7,f=-5.4!) USER MOD Single : A 14 ASN : amide:sc= -0.311 K(o=-0.31,f=-1.1) USER MOD Single : A 18 LYS NZ :NH3+ -168:sc= 0.487 (180deg=0.428) USER MOD Single : A 22 LYS NZ :NH3+ -148:sc= 0.755 (180deg=-0.318!) USER MOD Single : A 24 HIS : no HD1:sc= -0.269 X(o=-0.27,f=-0.01) USER MOD Single : A 26 LYS NZ :NH3+ 149:sc= 0.772 (180deg=-0.0466) USER MOD Single : A 30 LYS NZ :NH3+ -171:sc= 1.65 (180deg=1.58) USER MOD Single : A 35 HIS : no HD1:sc= -0.446 X(o=-0.45,f=-0.41) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 21.205 13.978 35.296 1.00 0.00 N ATOM 2 CA VAL A 1 22.379 14.585 34.632 1.00 0.00 C ATOM 3 C VAL A 1 22.322 16.107 34.667 1.00 0.00 C ATOM 4 O VAL A 1 21.250 16.688 34.820 1.00 0.00 O ATOM 5 CB VAL A 1 22.540 14.119 33.176 1.00 0.00 C ATOM 6 CG1 VAL A 1 22.881 12.629 33.109 1.00 0.00 C ATOM 7 CG2 VAL A 1 21.301 14.394 32.311 1.00 0.00 C ATOM 0 H1 VAL A 1 21.279 12.942 35.252 1.00 0.00 H new ATOM 0 H2 VAL A 1 21.173 14.281 36.290 1.00 0.00 H new ATOM 0 H3 VAL A 1 20.336 14.284 34.813 1.00 0.00 H new ATOM 0 HA VAL A 1 23.245 14.244 35.199 1.00 0.00 H new ATOM 0 HB VAL A 1 23.363 14.707 32.769 1.00 0.00 H new ATOM 0 HG11 VAL A 1 22.989 12.327 32.067 1.00 0.00 H new ATOM 0 HG12 VAL A 1 23.816 12.445 33.639 1.00 0.00 H new ATOM 0 HG13 VAL A 1 22.081 12.052 33.573 1.00 0.00 H new ATOM 0 HG21 VAL A 1 21.481 14.041 31.295 1.00 0.00 H new ATOM 0 HG22 VAL A 1 20.441 13.871 32.730 1.00 0.00 H new ATOM 0 HG23 VAL A 1 21.100 15.465 32.293 1.00 0.00 H new ATOM 19 N HIS A 2 23.472 16.756 34.506 1.00 0.00 N ATOM 20 CA HIS A 2 23.631 18.196 34.279 1.00 0.00 C ATOM 21 C HIS A 2 23.534 18.567 32.785 1.00 0.00 C ATOM 22 O HIS A 2 23.200 17.730 31.936 1.00 0.00 O ATOM 23 CB HIS A 2 25.017 18.565 34.843 1.00 0.00 C ATOM 24 CG HIS A 2 26.199 17.847 34.214 1.00 0.00 C ATOM 25 ND1 HIS A 2 26.164 16.933 33.153 1.00 0.00 N ATOM 26 CD2 HIS A 2 27.489 17.956 34.633 1.00 0.00 C ATOM 27 CE1 HIS A 2 27.435 16.561 32.933 1.00 0.00 C ATOM 28 NE2 HIS A 2 28.250 17.148 33.817 1.00 0.00 N ATOM 0 H HIS A 2 24.368 16.269 34.531 1.00 0.00 H new ATOM 0 HA HIS A 2 22.830 18.748 34.771 1.00 0.00 H new ATOM 0 HB2 HIS A 2 25.163 19.639 34.724 1.00 0.00 H new ATOM 0 HB3 HIS A 2 25.019 18.360 35.914 1.00 0.00 H new ATOM 0 HD2 HIS A 2 27.849 18.562 35.451 1.00 0.00 H new ATOM 0 HE1 HIS A 2 27.754 15.885 32.154 1.00 0.00 H new ATOM 0 HE2 HIS A 2 29.260 17.019 33.876 1.00 0.00 H new ATOM 36 N LYS A 3 23.811 19.837 32.456 1.00 0.00 N ATOM 37 CA LYS A 3 24.095 20.270 31.077 1.00 0.00 C ATOM 38 C LYS A 3 25.542 19.852 30.777 1.00 0.00 C ATOM 39 O LYS A 3 26.398 19.924 31.661 1.00 0.00 O ATOM 40 CB LYS A 3 23.895 21.786 30.914 1.00 0.00 C ATOM 41 CG LYS A 3 22.435 22.226 30.695 1.00 0.00 C ATOM 42 CD LYS A 3 21.442 21.877 31.811 1.00 0.00 C ATOM 43 CE LYS A 3 20.070 22.456 31.449 1.00 0.00 C ATOM 44 NZ LYS A 3 19.038 22.085 32.443 1.00 0.00 N1+ ATOM 0 H LYS A 3 23.845 20.595 33.138 1.00 0.00 H new ATOM 0 HA LYS A 3 23.407 19.804 30.372 1.00 0.00 H new ATOM 0 HB2 LYS A 3 24.281 22.287 31.802 1.00 0.00 H new ATOM 0 HB3 LYS A 3 24.493 22.128 30.070 1.00 0.00 H new ATOM 0 HG2 LYS A 3 22.422 23.306 30.552 1.00 0.00 H new ATOM 0 HG3 LYS A 3 22.078 21.777 29.768 1.00 0.00 H new ATOM 0 HD2 LYS A 3 21.375 20.796 31.933 1.00 0.00 H new ATOM 0 HD3 LYS A 3 21.785 22.284 32.762 1.00 0.00 H new ATOM 0 HE2 LYS A 3 20.139 23.542 31.385 1.00 0.00 H new ATOM 0 HE3 LYS A 3 19.772 22.097 30.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 18.124 22.495 32.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 18.954 21.049 32.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 19.310 22.450 33.378 1.00 0.00 H new ATOM 58 N MET A 4 25.827 19.427 29.547 1.00 0.00 N ATOM 59 CA MET A 4 27.083 18.759 29.186 1.00 0.00 C ATOM 60 C MET A 4 27.636 19.367 27.904 1.00 0.00 C ATOM 61 O MET A 4 27.611 18.766 26.829 1.00 0.00 O ATOM 62 CB MET A 4 26.896 17.227 29.168 1.00 0.00 C ATOM 63 CG MET A 4 25.705 16.705 28.350 1.00 0.00 C ATOM 64 SD MET A 4 25.358 14.941 28.571 1.00 0.00 S ATOM 65 CE MET A 4 24.637 14.966 30.239 1.00 0.00 C ATOM 0 H MET A 4 25.186 19.537 28.761 1.00 0.00 H new ATOM 0 HA MET A 4 27.848 18.931 29.943 1.00 0.00 H new ATOM 0 HB2 MET A 4 27.807 16.774 28.777 1.00 0.00 H new ATOM 0 HB3 MET A 4 26.785 16.882 30.196 1.00 0.00 H new ATOM 0 HG2 MET A 4 24.816 17.274 28.622 1.00 0.00 H new ATOM 0 HG3 MET A 4 25.894 16.896 27.294 1.00 0.00 H new ATOM 0 HE1 MET A 4 25.207 14.305 30.892 1.00 0.00 H new ATOM 0 HE2 MET A 4 24.669 15.981 30.634 1.00 0.00 H new ATOM 0 HE3 MET A 4 23.602 14.627 30.193 1.00 0.00 H new ATOM 75 N ALA A 5 28.070 20.616 28.053 1.00 0.00 N ATOM 76 CA ALA A 5 28.527 21.542 27.030 1.00 0.00 C ATOM 77 C ALA A 5 27.480 21.976 25.975 1.00 0.00 C ATOM 78 O ALA A 5 27.670 23.033 25.377 1.00 0.00 O ATOM 79 CB ALA A 5 29.833 20.999 26.430 1.00 0.00 C ATOM 0 H ALA A 5 28.113 21.041 28.979 1.00 0.00 H new ATOM 0 HA ALA A 5 28.716 22.495 27.524 1.00 0.00 H new ATOM 0 HB1 ALA A 5 30.191 21.682 25.660 1.00 0.00 H new ATOM 0 HB2 ALA A 5 30.585 20.911 27.214 1.00 0.00 H new ATOM 0 HB3 ALA A 5 29.651 20.019 25.990 1.00 0.00 H new ATOM 85 N LYS A 6 26.328 21.305 25.794 1.00 0.00 N ATOM 86 CA LYS A 6 25.409 21.571 24.661 1.00 0.00 C ATOM 87 C LYS A 6 24.321 22.596 25.003 1.00 0.00 C ATOM 88 O LYS A 6 23.358 22.772 24.262 1.00 0.00 O ATOM 89 CB LYS A 6 24.826 20.287 24.038 1.00 0.00 C ATOM 90 CG LYS A 6 25.887 19.264 23.602 1.00 0.00 C ATOM 91 CD LYS A 6 25.310 18.331 22.531 1.00 0.00 C ATOM 92 CE LYS A 6 26.312 17.242 22.141 1.00 0.00 C ATOM 93 NZ LYS A 6 25.924 16.565 20.882 1.00 0.00 N1+ ATOM 0 H LYS A 6 26.005 20.568 26.421 1.00 0.00 H new ATOM 0 HA LYS A 6 26.029 22.026 23.889 1.00 0.00 H new ATOM 0 HB2 LYS A 6 24.158 19.817 24.760 1.00 0.00 H new ATOM 0 HB3 LYS A 6 24.221 20.558 23.173 1.00 0.00 H new ATOM 0 HG2 LYS A 6 26.763 19.781 23.211 1.00 0.00 H new ATOM 0 HG3 LYS A 6 26.218 18.682 24.462 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.395 17.870 22.903 1.00 0.00 H new ATOM 0 HD3 LYS A 6 25.039 18.911 21.649 1.00 0.00 H new ATOM 0 HE2 LYS A 6 27.302 17.683 22.027 1.00 0.00 H new ATOM 0 HE3 LYS A 6 26.381 16.507 22.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 26.626 15.834 20.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 24.990 16.123 20.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 25.883 17.262 20.111 1.00 0.00 H new ATOM 107 N ASN A 7 24.497 23.289 26.121 1.00 0.00 N ATOM 108 CA ASN A 7 23.705 24.451 26.532 1.00 0.00 C ATOM 109 C ASN A 7 24.557 25.697 26.820 1.00 0.00 C ATOM 110 O ASN A 7 24.030 26.773 27.106 1.00 0.00 O ATOM 111 CB ASN A 7 22.807 24.064 27.714 1.00 0.00 C ATOM 112 CG ASN A 7 21.381 23.917 27.248 1.00 0.00 C ATOM 113 OD1 ASN A 7 20.587 24.838 27.329 1.00 0.00 O ATOM 114 ND2 ASN A 7 21.037 22.790 26.685 1.00 0.00 N ATOM 0 H ASN A 7 25.223 23.051 26.796 1.00 0.00 H new ATOM 0 HA ASN A 7 23.073 24.742 25.693 1.00 0.00 H new ATOM 0 HB2 ASN A 7 23.153 23.129 28.154 1.00 0.00 H new ATOM 0 HB3 ASN A 7 22.868 24.824 28.493 1.00 0.00 H new ATOM 0 HD21 ASN A 7 20.096 22.675 26.308 1.00 0.00 H new ATOM 0 HD22 ASN A 7 21.709 22.025 26.622 1.00 0.00 H new ATOM 121 N GLN A 8 25.877 25.552 26.710 1.00 0.00 N ATOM 122 CA GLN A 8 26.883 26.612 26.779 1.00 0.00 C ATOM 123 C GLN A 8 27.765 26.594 25.520 1.00 0.00 C ATOM 124 O GLN A 8 28.973 26.798 25.577 1.00 0.00 O ATOM 125 CB GLN A 8 27.660 26.538 28.102 1.00 0.00 C ATOM 126 CG GLN A 8 28.253 25.156 28.400 1.00 0.00 C ATOM 127 CD GLN A 8 27.249 24.287 29.144 1.00 0.00 C ATOM 128 OE1 GLN A 8 26.568 23.436 28.580 1.00 0.00 O ATOM 129 NE2 GLN A 8 27.063 24.556 30.415 1.00 0.00 N ATOM 0 H GLN A 8 26.299 24.635 26.561 1.00 0.00 H new ATOM 0 HA GLN A 8 26.396 27.587 26.785 1.00 0.00 H new ATOM 0 HB2 GLN A 8 28.466 27.271 28.079 1.00 0.00 H new ATOM 0 HB3 GLN A 8 26.995 26.821 28.918 1.00 0.00 H new ATOM 0 HG2 GLN A 8 28.541 24.670 27.468 1.00 0.00 H new ATOM 0 HG3 GLN A 8 29.159 25.265 28.996 1.00 0.00 H new ATOM 0 HE21 GLN A 8 27.634 25.265 30.875 1.00 0.00 H new ATOM 0 HE22 GLN A 8 26.347 24.056 30.943 1.00 0.00 H new ATOM 138 N PHE A 9 27.150 26.329 24.364 1.00 0.00 N ATOM 139 CA PHE A 9 27.769 26.486 23.029 1.00 0.00 C ATOM 140 C PHE A 9 28.985 25.591 22.762 1.00 0.00 C ATOM 141 O PHE A 9 29.771 25.841 21.844 1.00 0.00 O ATOM 142 CB PHE A 9 28.092 27.970 22.788 1.00 0.00 C ATOM 143 CG PHE A 9 26.918 28.867 23.137 1.00 0.00 C ATOM 144 CD1 PHE A 9 25.802 28.909 22.281 1.00 0.00 C ATOM 145 CD2 PHE A 9 26.875 29.542 24.371 1.00 0.00 C ATOM 146 CE1 PHE A 9 24.642 29.606 22.663 1.00 0.00 C ATOM 147 CE2 PHE A 9 25.712 30.232 24.759 1.00 0.00 C ATOM 148 CZ PHE A 9 24.593 30.260 23.907 1.00 0.00 C ATOM 0 H PHE A 9 26.188 25.992 24.321 1.00 0.00 H new ATOM 0 HA PHE A 9 27.030 26.138 22.307 1.00 0.00 H new ATOM 0 HB2 PHE A 9 28.958 28.255 23.386 1.00 0.00 H new ATOM 0 HB3 PHE A 9 28.364 28.118 21.743 1.00 0.00 H new ATOM 0 HD1 PHE A 9 25.836 28.404 21.327 1.00 0.00 H new ATOM 0 HD2 PHE A 9 27.737 29.530 25.022 1.00 0.00 H new ATOM 0 HE1 PHE A 9 23.789 29.639 22.001 1.00 0.00 H new ATOM 0 HE2 PHE A 9 25.678 30.740 25.711 1.00 0.00 H new ATOM 0 HZ PHE A 9 23.697 30.783 24.208 1.00 0.00 H new ATOM 158 N GLY A 10 29.170 24.548 23.571 1.00 0.00 N ATOM 159 CA GLY A 10 30.378 23.744 23.542 1.00 0.00 C ATOM 160 C GLY A 10 31.626 24.464 24.071 1.00 0.00 C ATOM 161 O GLY A 10 32.704 24.203 23.537 1.00 0.00 O ATOM 0 H GLY A 10 28.484 24.242 24.261 1.00 0.00 H new ATOM 0 HA2 GLY A 10 30.215 22.842 24.132 1.00 0.00 H new ATOM 0 HA3 GLY A 10 30.564 23.425 22.517 1.00 0.00 H new ATOM 165 N CYS A 11 31.502 25.359 25.065 1.00 0.00 N ATOM 166 CA CYS A 11 32.594 26.072 25.746 1.00 0.00 C ATOM 167 C CYS A 11 32.273 26.271 27.235 1.00 0.00 C ATOM 168 O CYS A 11 31.222 26.800 27.591 1.00 0.00 O ATOM 169 CB CYS A 11 32.877 27.380 25.023 1.00 0.00 C ATOM 170 SG CYS A 11 34.605 27.900 25.047 1.00 0.00 S ATOM 0 H CYS A 11 30.587 25.618 25.435 1.00 0.00 H new ATOM 0 HA CYS A 11 33.503 25.472 25.709 1.00 0.00 H new ATOM 0 HB2 CYS A 11 32.556 27.282 23.986 1.00 0.00 H new ATOM 0 HB3 CYS A 11 32.270 28.166 25.472 1.00 0.00 H new ATOM 175 N PHE A 12 33.160 25.802 28.116 1.00 0.00 N ATOM 176 CA PHE A 12 32.883 25.698 29.556 1.00 0.00 C ATOM 177 C PHE A 12 34.154 25.755 30.417 1.00 0.00 C ATOM 178 O PHE A 12 35.259 25.588 29.910 1.00 0.00 O ATOM 179 CB PHE A 12 32.100 24.393 29.811 1.00 0.00 C ATOM 180 CG PHE A 12 32.828 23.104 29.469 1.00 0.00 C ATOM 181 CD1 PHE A 12 33.504 22.387 30.473 1.00 0.00 C ATOM 182 CD2 PHE A 12 32.809 22.603 28.153 1.00 0.00 C ATOM 183 CE1 PHE A 12 34.187 21.200 30.161 1.00 0.00 C ATOM 184 CE2 PHE A 12 33.491 21.413 27.839 1.00 0.00 C ATOM 185 CZ PHE A 12 34.189 20.718 28.841 1.00 0.00 C ATOM 0 H PHE A 12 34.092 25.483 27.854 1.00 0.00 H new ATOM 0 HA PHE A 12 32.288 26.562 29.853 1.00 0.00 H new ATOM 0 HB2 PHE A 12 31.819 24.361 30.864 1.00 0.00 H new ATOM 0 HB3 PHE A 12 31.175 24.429 29.235 1.00 0.00 H new ATOM 0 HD1 PHE A 12 33.498 22.751 31.490 1.00 0.00 H new ATOM 0 HD2 PHE A 12 32.269 23.134 27.383 1.00 0.00 H new ATOM 0 HE1 PHE A 12 34.710 20.658 30.935 1.00 0.00 H new ATOM 0 HE2 PHE A 12 33.478 21.034 26.828 1.00 0.00 H new ATOM 0 HZ PHE A 12 34.727 19.814 28.597 1.00 0.00 H new ATOM 195 N ALA A 13 33.986 25.972 31.728 1.00 0.00 N ATOM 196 CA ALA A 13 35.007 25.853 32.781 1.00 0.00 C ATOM 197 C ALA A 13 36.333 26.594 32.513 1.00 0.00 C ATOM 198 O ALA A 13 37.414 26.111 32.876 1.00 0.00 O ATOM 199 CB ALA A 13 35.188 24.374 33.141 1.00 0.00 C ATOM 0 H ALA A 13 33.081 26.252 32.106 1.00 0.00 H new ATOM 0 HA ALA A 13 34.629 26.390 33.651 1.00 0.00 H new ATOM 0 HB1 ALA A 13 35.944 24.279 33.921 1.00 0.00 H new ATOM 0 HB2 ALA A 13 34.242 23.969 33.501 1.00 0.00 H new ATOM 0 HB3 ALA A 13 35.507 23.821 32.258 1.00 0.00 H new ATOM 205 N ASN A 14 36.236 27.781 31.909 1.00 0.00 N ATOM 206 CA ASN A 14 37.355 28.627 31.482 1.00 0.00 C ATOM 207 C ASN A 14 38.274 27.978 30.420 1.00 0.00 C ATOM 208 O ASN A 14 39.442 28.361 30.315 1.00 0.00 O ATOM 209 CB ASN A 14 38.107 29.199 32.709 1.00 0.00 C ATOM 210 CG ASN A 14 37.270 30.037 33.631 1.00 0.00 C ATOM 211 OD1 ASN A 14 37.094 31.234 33.450 1.00 0.00 O ATOM 212 ND2 ASN A 14 36.771 29.450 34.682 1.00 0.00 N ATOM 0 H ASN A 14 35.331 28.199 31.694 1.00 0.00 H new ATOM 0 HA ASN A 14 36.927 29.474 30.946 1.00 0.00 H new ATOM 0 HB2 ASN A 14 38.528 28.370 33.278 1.00 0.00 H new ATOM 0 HB3 ASN A 14 38.944 29.800 32.355 1.00 0.00 H new ATOM 0 HD21 ASN A 14 36.231 29.989 35.359 1.00 0.00 H new ATOM 0 HD22 ASN A 14 36.921 28.452 34.828 1.00 0.00 H new ATOM 219 N VAL A 15 37.786 27.013 29.620 1.00 0.00 N ATOM 220 CA VAL A 15 38.616 26.316 28.624 1.00 0.00 C ATOM 221 C VAL A 15 38.507 27.049 27.280 1.00 0.00 C ATOM 222 O VAL A 15 37.673 27.941 27.101 1.00 0.00 O ATOM 223 CB VAL A 15 38.259 24.808 28.572 1.00 0.00 C ATOM 224 CG1 VAL A 15 39.200 23.952 27.702 1.00 0.00 C ATOM 225 CG2 VAL A 15 38.320 24.172 29.970 1.00 0.00 C ATOM 0 H VAL A 15 36.816 26.698 29.645 1.00 0.00 H new ATOM 0 HA VAL A 15 39.668 26.342 28.907 1.00 0.00 H new ATOM 0 HB VAL A 15 37.258 24.804 28.142 1.00 0.00 H new ATOM 0 HG11 VAL A 15 38.873 22.913 27.726 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.177 24.316 26.675 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.217 24.021 28.089 1.00 0.00 H new ATOM 0 HG21 VAL A 15 38.065 23.115 29.900 1.00 0.00 H new ATOM 0 HG22 VAL A 15 39.327 24.276 30.374 1.00 0.00 H new ATOM 0 HG23 VAL A 15 37.611 24.674 30.629 1.00 0.00 H new ATOM 235 N ASP A 16 39.342 26.670 26.318 1.00 0.00 N ATOM 236 CA ASP A 16 39.339 27.167 24.943 1.00 0.00 C ATOM 237 C ASP A 16 38.937 26.033 24.020 1.00 0.00 C ATOM 238 O ASP A 16 39.682 25.431 23.240 1.00 0.00 O ATOM 239 CB ASP A 16 40.682 27.843 24.633 1.00 0.00 C ATOM 240 CG ASP A 16 40.765 28.373 23.206 1.00 0.00 C ATOM 241 OD1 ASP A 16 40.118 29.410 22.913 1.00 0.00 O ATOM 242 OD2 ASP A 16 41.506 27.775 22.388 1.00 0.00 O1- ATOM 0 H ASP A 16 40.073 25.977 26.481 1.00 0.00 H new ATOM 0 HA ASP A 16 38.598 27.951 24.786 1.00 0.00 H new ATOM 0 HB2 ASP A 16 40.838 28.666 25.330 1.00 0.00 H new ATOM 0 HB3 ASP A 16 41.489 27.129 24.797 1.00 0.00 H new ATOM 247 N VAL A 17 37.678 25.713 24.255 1.00 0.00 N ATOM 248 CA VAL A 17 36.922 24.627 23.692 1.00 0.00 C ATOM 249 C VAL A 17 36.442 25.040 22.299 1.00 0.00 C ATOM 250 O VAL A 17 36.072 26.194 22.068 1.00 0.00 O ATOM 251 CB VAL A 17 35.749 24.352 24.627 1.00 0.00 C ATOM 252 CG1 VAL A 17 35.251 22.920 24.393 1.00 0.00 C ATOM 253 CG2 VAL A 17 35.971 24.445 26.122 1.00 0.00 C ATOM 0 H VAL A 17 37.114 26.261 24.905 1.00 0.00 H new ATOM 0 HA VAL A 17 37.520 23.721 23.591 1.00 0.00 H new ATOM 0 HB VAL A 17 35.061 25.157 24.369 1.00 0.00 H new ATOM 0 HG11 VAL A 17 34.412 22.714 25.057 1.00 0.00 H new ATOM 0 HG12 VAL A 17 34.929 22.811 23.357 1.00 0.00 H new ATOM 0 HG13 VAL A 17 36.058 22.216 24.598 1.00 0.00 H new ATOM 0 HG21 VAL A 17 35.040 24.221 26.643 1.00 0.00 H new ATOM 0 HG22 VAL A 17 36.736 23.728 26.422 1.00 0.00 H new ATOM 0 HG23 VAL A 17 36.298 25.453 26.379 1.00 0.00 H new ATOM 263 N LYS A 18 36.417 24.102 21.356 1.00 0.00 N ATOM 264 CA LYS A 18 36.246 24.418 19.917 1.00 0.00 C ATOM 265 C LYS A 18 34.792 24.512 19.431 1.00 0.00 C ATOM 266 O LYS A 18 34.532 24.647 18.229 1.00 0.00 O ATOM 267 CB LYS A 18 37.133 23.510 19.048 1.00 0.00 C ATOM 268 CG LYS A 18 38.588 23.373 19.522 1.00 0.00 C ATOM 269 CD LYS A 18 39.328 24.707 19.688 1.00 0.00 C ATOM 270 CE LYS A 18 40.722 24.421 20.242 1.00 0.00 C ATOM 271 NZ LYS A 18 41.446 25.672 20.546 1.00 0.00 N1+ ATOM 0 H LYS A 18 36.513 23.106 21.552 1.00 0.00 H new ATOM 0 HA LYS A 18 36.598 25.442 19.794 1.00 0.00 H new ATOM 0 HB2 LYS A 18 36.684 22.517 19.011 1.00 0.00 H new ATOM 0 HB3 LYS A 18 37.134 23.897 18.029 1.00 0.00 H new ATOM 0 HG2 LYS A 18 38.599 22.844 20.475 1.00 0.00 H new ATOM 0 HG3 LYS A 18 39.133 22.755 18.809 1.00 0.00 H new ATOM 0 HD2 LYS A 18 39.399 25.223 18.730 1.00 0.00 H new ATOM 0 HD3 LYS A 18 38.779 25.363 20.363 1.00 0.00 H new ATOM 0 HE2 LYS A 18 40.640 23.817 21.146 1.00 0.00 H new ATOM 0 HE3 LYS A 18 41.290 23.836 19.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 42.448 25.459 20.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 41.369 26.323 19.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 41.031 26.117 21.390 1.00 0.00 H new ATOM 285 N GLY A 19 33.842 24.498 20.367 1.00 0.00 N ATOM 286 CA GLY A 19 32.433 24.792 20.103 1.00 0.00 C ATOM 287 C GLY A 19 32.163 26.279 19.849 1.00 0.00 C ATOM 288 O GLY A 19 31.271 26.583 19.068 1.00 0.00 O ATOM 0 H GLY A 19 34.033 24.279 21.345 1.00 0.00 H new ATOM 0 HA2 GLY A 19 32.105 24.217 19.237 1.00 0.00 H new ATOM 0 HA3 GLY A 19 31.834 24.461 20.951 1.00 0.00 H new ATOM 292 N ASP A 20 32.982 27.167 20.434 1.00 0.00 N ATOM 293 CA ASP A 20 32.953 28.638 20.340 1.00 0.00 C ATOM 294 C ASP A 20 31.601 29.325 20.653 1.00 0.00 C ATOM 295 O ASP A 20 30.623 29.220 19.912 1.00 0.00 O ATOM 296 CB ASP A 20 33.495 29.124 18.982 1.00 0.00 C ATOM 297 CG ASP A 20 34.975 28.823 18.729 1.00 0.00 C ATOM 298 OD1 ASP A 20 35.840 29.234 19.540 1.00 0.00 O ATOM 299 OD2 ASP A 20 35.297 28.263 17.654 1.00 0.00 O1- ATOM 0 H ASP A 20 33.744 26.851 21.034 1.00 0.00 H new ATOM 0 HA ASP A 20 33.613 28.952 21.149 1.00 0.00 H new ATOM 0 HB2 ASP A 20 32.906 28.665 18.188 1.00 0.00 H new ATOM 0 HB3 ASP A 20 33.342 30.201 18.911 1.00 0.00 H new ATOM 304 N CYS A 21 31.585 30.170 21.689 1.00 0.00 N ATOM 305 CA CYS A 21 30.482 31.102 21.989 1.00 0.00 C ATOM 306 C CYS A 21 30.511 32.357 21.095 1.00 0.00 C ATOM 307 O CYS A 21 29.591 33.180 21.142 1.00 0.00 O ATOM 308 CB CYS A 21 30.554 31.517 23.458 1.00 0.00 C ATOM 309 SG CYS A 21 30.576 30.159 24.649 1.00 0.00 S ATOM 0 H CYS A 21 32.352 30.230 22.359 1.00 0.00 H new ATOM 0 HA CYS A 21 29.547 30.580 21.785 1.00 0.00 H new ATOM 0 HB2 CYS A 21 31.450 32.120 23.604 1.00 0.00 H new ATOM 0 HB3 CYS A 21 29.700 32.157 23.679 1.00 0.00 H new ATOM 314 N LYS A 22 31.579 32.519 20.294 1.00 0.00 N ATOM 315 CA LYS A 22 31.751 33.568 19.284 1.00 0.00 C ATOM 316 C LYS A 22 30.462 33.824 18.498 1.00 0.00 C ATOM 317 O LYS A 22 30.041 34.973 18.447 1.00 0.00 O ATOM 318 CB LYS A 22 32.906 33.145 18.348 1.00 0.00 C ATOM 319 CG LYS A 22 33.245 34.128 17.208 1.00 0.00 C ATOM 320 CD LYS A 22 34.070 35.364 17.604 1.00 0.00 C ATOM 321 CE LYS A 22 35.494 34.972 18.015 1.00 0.00 C ATOM 322 NZ LYS A 22 36.389 36.149 18.118 1.00 0.00 N1+ ATOM 0 H LYS A 22 32.381 31.890 20.339 1.00 0.00 H new ATOM 0 HA LYS A 22 31.994 34.510 19.777 1.00 0.00 H new ATOM 0 HB2 LYS A 22 33.801 32.997 18.952 1.00 0.00 H new ATOM 0 HB3 LYS A 22 32.656 32.180 17.907 1.00 0.00 H new ATOM 0 HG2 LYS A 22 33.790 33.584 16.437 1.00 0.00 H new ATOM 0 HG3 LYS A 22 32.312 34.468 16.759 1.00 0.00 H new ATOM 0 HD2 LYS A 22 34.109 36.062 16.767 1.00 0.00 H new ATOM 0 HD3 LYS A 22 33.580 35.882 18.428 1.00 0.00 H new ATOM 0 HE2 LYS A 22 35.465 34.455 18.974 1.00 0.00 H new ATOM 0 HE3 LYS A 22 35.901 34.270 17.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 37.357 35.872 17.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 36.058 36.895 17.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 36.381 36.507 19.094 1.00 0.00 H new ATOM 336 N ARG A 23 29.807 32.797 17.932 1.00 0.00 N ATOM 337 CA ARG A 23 28.665 32.975 17.005 1.00 0.00 C ATOM 338 C ARG A 23 27.447 33.582 17.699 1.00 0.00 C ATOM 339 O ARG A 23 26.806 34.485 17.161 1.00 0.00 O ATOM 340 CB ARG A 23 28.238 31.649 16.357 1.00 0.00 C ATOM 341 CG ARG A 23 29.375 30.814 15.760 1.00 0.00 C ATOM 342 CD ARG A 23 28.817 29.568 15.061 1.00 0.00 C ATOM 343 NE ARG A 23 28.078 28.679 15.985 1.00 0.00 N ATOM 344 CZ ARG A 23 28.605 27.837 16.857 1.00 0.00 C ATOM 345 NH1 ARG A 23 29.886 27.625 16.926 1.00 0.00 N1+ ATOM 346 NH2 ARG A 23 27.850 27.196 17.699 1.00 0.00 N ATOM 0 H ARG A 23 30.049 31.821 18.100 1.00 0.00 H new ATOM 0 HA ARG A 23 29.021 33.660 16.235 1.00 0.00 H new ATOM 0 HB2 ARG A 23 27.723 31.048 17.106 1.00 0.00 H new ATOM 0 HB3 ARG A 23 27.516 31.865 15.569 1.00 0.00 H new ATOM 0 HG2 ARG A 23 29.940 31.415 15.048 1.00 0.00 H new ATOM 0 HG3 ARG A 23 30.068 30.517 16.547 1.00 0.00 H new ATOM 0 HD2 ARG A 23 28.155 29.876 14.252 1.00 0.00 H new ATOM 0 HD3 ARG A 23 29.638 29.013 14.607 1.00 0.00 H new ATOM 0 HE ARG A 23 27.060 28.720 15.945 1.00 0.00 H new ATOM 0 HH11 ARG A 23 30.519 28.116 16.294 1.00 0.00 H new ATOM 0 HH12 ARG A 23 30.258 26.968 17.612 1.00 0.00 H new ATOM 0 HH21 ARG A 23 26.840 27.340 17.691 1.00 0.00 H new ATOM 0 HH22 ARG A 23 28.267 26.549 18.368 1.00 0.00 H new ATOM 360 N HIS A 24 27.133 33.087 18.894 1.00 0.00 N ATOM 361 CA HIS A 24 26.019 33.534 19.729 1.00 0.00 C ATOM 362 C HIS A 24 26.177 34.998 20.139 1.00 0.00 C ATOM 363 O HIS A 24 25.226 35.774 20.031 1.00 0.00 O ATOM 364 CB HIS A 24 25.932 32.586 20.937 1.00 0.00 C ATOM 365 CG HIS A 24 25.189 33.125 22.131 1.00 0.00 C ATOM 366 ND1 HIS A 24 23.830 33.455 22.183 1.00 0.00 N ATOM 367 CD2 HIS A 24 25.748 33.324 23.360 1.00 0.00 C ATOM 368 CE1 HIS A 24 23.604 33.825 23.459 1.00 0.00 C ATOM 369 NE2 HIS A 24 24.736 33.756 24.187 1.00 0.00 N ATOM 0 H HIS A 24 27.669 32.333 19.325 1.00 0.00 H new ATOM 0 HA HIS A 24 25.084 33.493 19.171 1.00 0.00 H new ATOM 0 HB2 HIS A 24 25.450 31.662 20.618 1.00 0.00 H new ATOM 0 HB3 HIS A 24 26.944 32.327 21.247 1.00 0.00 H new ATOM 0 HD2 HIS A 24 26.782 33.172 23.631 1.00 0.00 H new ATOM 0 HE1 HIS A 24 22.645 34.135 23.846 1.00 0.00 H new ATOM 0 HE2 HIS A 24 24.827 33.984 25.177 1.00 0.00 H new ATOM 377 N CYS A 25 27.389 35.402 20.517 1.00 0.00 N ATOM 378 CA CYS A 25 27.674 36.795 20.861 1.00 0.00 C ATOM 379 C CYS A 25 27.868 37.714 19.640 1.00 0.00 C ATOM 380 O CYS A 25 27.517 38.894 19.711 1.00 0.00 O ATOM 381 CB CYS A 25 28.862 36.815 21.811 1.00 0.00 C ATOM 382 SG CYS A 25 28.434 36.221 23.467 1.00 0.00 S ATOM 0 H CYS A 25 28.194 34.780 20.593 1.00 0.00 H new ATOM 0 HA CYS A 25 26.799 37.216 21.357 1.00 0.00 H new ATOM 0 HB2 CYS A 25 29.661 36.197 21.402 1.00 0.00 H new ATOM 0 HB3 CYS A 25 29.250 37.831 21.882 1.00 0.00 H new ATOM 387 N LYS A 26 28.313 37.196 18.485 1.00 0.00 N ATOM 388 CA LYS A 26 28.437 37.974 17.234 1.00 0.00 C ATOM 389 C LYS A 26 27.066 38.438 16.714 1.00 0.00 C ATOM 390 O LYS A 26 26.983 39.459 16.033 1.00 0.00 O ATOM 391 CB LYS A 26 29.205 37.135 16.190 1.00 0.00 C ATOM 392 CG LYS A 26 29.889 37.916 15.053 1.00 0.00 C ATOM 393 CD LYS A 26 31.051 38.841 15.470 1.00 0.00 C ATOM 394 CE LYS A 26 32.069 38.183 16.422 1.00 0.00 C ATOM 395 NZ LYS A 26 33.392 38.862 16.411 1.00 0.00 N1+ ATOM 0 H LYS A 26 28.599 36.222 18.388 1.00 0.00 H new ATOM 0 HA LYS A 26 29.003 38.884 17.433 1.00 0.00 H new ATOM 0 HB2 LYS A 26 29.966 36.554 16.711 1.00 0.00 H new ATOM 0 HB3 LYS A 26 28.510 36.423 15.745 1.00 0.00 H new ATOM 0 HG2 LYS A 26 30.265 37.200 14.323 1.00 0.00 H new ATOM 0 HG3 LYS A 26 29.134 38.519 14.548 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.573 39.178 14.574 1.00 0.00 H new ATOM 0 HD3 LYS A 26 30.640 39.728 15.952 1.00 0.00 H new ATOM 0 HE2 LYS A 26 31.670 38.192 17.436 1.00 0.00 H new ATOM 0 HE3 LYS A 26 32.200 37.138 16.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 33.835 38.773 17.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 34.003 38.420 15.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 33.264 39.868 16.183 1.00 0.00 H new ATOM 409 N ALA A 27 25.984 37.767 17.128 1.00 0.00 N ATOM 410 CA ALA A 27 24.601 38.190 16.898 1.00 0.00 C ATOM 411 C ALA A 27 24.205 39.440 17.708 1.00 0.00 C ATOM 412 O ALA A 27 23.255 40.135 17.342 1.00 0.00 O ATOM 413 CB ALA A 27 23.682 37.021 17.270 1.00 0.00 C ATOM 0 H ALA A 27 26.051 36.891 17.646 1.00 0.00 H new ATOM 0 HA ALA A 27 24.501 38.463 15.847 1.00 0.00 H new ATOM 0 HB1 ALA A 27 22.643 37.309 17.108 1.00 0.00 H new ATOM 0 HB2 ALA A 27 23.921 36.158 16.648 1.00 0.00 H new ATOM 0 HB3 ALA A 27 23.828 36.763 18.319 1.00 0.00 H new ATOM 419 N GLU A 28 24.921 39.726 18.798 1.00 0.00 N ATOM 420 CA GLU A 28 24.731 40.883 19.680 1.00 0.00 C ATOM 421 C GLU A 28 25.718 42.026 19.384 1.00 0.00 C ATOM 422 O GLU A 28 25.798 42.976 20.158 1.00 0.00 O ATOM 423 CB GLU A 28 24.904 40.468 21.157 1.00 0.00 C ATOM 424 CG GLU A 28 24.179 39.191 21.603 1.00 0.00 C ATOM 425 CD GLU A 28 24.000 39.108 23.129 1.00 0.00 C ATOM 426 OE1 GLU A 28 23.257 38.221 23.597 1.00 0.00 O ATOM 427 OE2 GLU A 28 24.480 39.970 23.908 1.00 0.00 O1- ATOM 0 H GLU A 28 25.688 39.128 19.106 1.00 0.00 H new ATOM 0 HA GLU A 28 23.719 41.243 19.493 1.00 0.00 H new ATOM 0 HB2 GLU A 28 25.969 40.341 21.352 1.00 0.00 H new ATOM 0 HB3 GLU A 28 24.561 41.291 21.784 1.00 0.00 H new ATOM 0 HG2 GLU A 28 23.201 39.148 21.124 1.00 0.00 H new ATOM 0 HG3 GLU A 28 24.740 38.322 21.260 1.00 0.00 H new ATOM 434 N ASP A 29 26.507 41.933 18.307 1.00 0.00 N ATOM 435 CA ASP A 29 27.678 42.791 18.023 1.00 0.00 C ATOM 436 C ASP A 29 28.811 42.679 19.073 1.00 0.00 C ATOM 437 O ASP A 29 29.591 43.612 19.274 1.00 0.00 O ATOM 438 CB ASP A 29 27.300 44.223 17.564 1.00 0.00 C ATOM 439 CG ASP A 29 26.867 45.238 18.640 1.00 0.00 C ATOM 440 OD1 ASP A 29 27.722 45.748 19.411 1.00 0.00 O ATOM 441 OD2 ASP A 29 25.684 45.665 18.631 1.00 0.00 O1- ATOM 0 H ASP A 29 26.347 41.236 17.580 1.00 0.00 H new ATOM 0 HA ASP A 29 28.149 42.371 17.134 1.00 0.00 H new ATOM 0 HB2 ASP A 29 28.157 44.641 17.036 1.00 0.00 H new ATOM 0 HB3 ASP A 29 26.490 44.138 16.840 1.00 0.00 H new ATOM 446 N LYS A 30 28.920 41.521 19.747 1.00 0.00 N ATOM 447 CA LYS A 30 29.889 41.243 20.825 1.00 0.00 C ATOM 448 C LYS A 30 30.829 40.066 20.527 1.00 0.00 C ATOM 449 O LYS A 30 30.579 39.235 19.655 1.00 0.00 O ATOM 450 CB LYS A 30 29.140 40.916 22.139 1.00 0.00 C ATOM 451 CG LYS A 30 28.096 41.926 22.619 1.00 0.00 C ATOM 452 CD LYS A 30 28.716 43.267 23.012 1.00 0.00 C ATOM 453 CE LYS A 30 27.645 44.354 23.177 1.00 0.00 C ATOM 454 NZ LYS A 30 27.020 44.723 21.881 1.00 0.00 N1+ ATOM 0 H LYS A 30 28.315 40.724 19.550 1.00 0.00 H new ATOM 0 HA LYS A 30 30.493 42.146 20.911 1.00 0.00 H new ATOM 0 HB2 LYS A 30 28.646 39.952 22.015 1.00 0.00 H new ATOM 0 HB3 LYS A 30 29.881 40.795 22.929 1.00 0.00 H new ATOM 0 HG2 LYS A 30 27.361 42.086 21.830 1.00 0.00 H new ATOM 0 HG3 LYS A 30 27.561 41.512 23.474 1.00 0.00 H new ATOM 0 HD2 LYS A 30 29.269 43.154 23.945 1.00 0.00 H new ATOM 0 HD3 LYS A 30 29.434 43.574 22.251 1.00 0.00 H new ATOM 0 HE2 LYS A 30 26.875 44.002 23.863 1.00 0.00 H new ATOM 0 HE3 LYS A 30 28.094 45.239 23.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 26.417 45.560 22.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 27.763 44.937 21.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 26.442 43.930 21.536 1.00 0.00 H new ATOM 468 N GLU A 31 31.895 39.962 21.313 1.00 0.00 N ATOM 469 CA GLU A 31 32.716 38.745 21.403 1.00 0.00 C ATOM 470 C GLU A 31 32.041 37.723 22.326 1.00 0.00 C ATOM 471 O GLU A 31 31.317 38.118 23.236 1.00 0.00 O ATOM 472 CB GLU A 31 34.088 39.082 21.988 1.00 0.00 C ATOM 473 CG GLU A 31 34.990 39.769 20.964 1.00 0.00 C ATOM 474 CD GLU A 31 35.539 38.733 19.970 1.00 0.00 C ATOM 475 OE1 GLU A 31 36.428 37.933 20.358 1.00 0.00 O ATOM 476 OE2 GLU A 31 35.048 38.653 18.818 1.00 0.00 O1- ATOM 0 H GLU A 31 32.221 40.720 21.912 1.00 0.00 H new ATOM 0 HA GLU A 31 32.826 38.331 20.401 1.00 0.00 H new ATOM 0 HB2 GLU A 31 33.964 39.730 22.855 1.00 0.00 H new ATOM 0 HB3 GLU A 31 34.567 38.168 22.339 1.00 0.00 H new ATOM 0 HG2 GLU A 31 34.430 40.536 20.430 1.00 0.00 H new ATOM 0 HG3 GLU A 31 35.814 40.271 21.471 1.00 0.00 H new ATOM 483 N GLY A 32 32.309 36.428 22.149 1.00 0.00 N ATOM 484 CA GLY A 32 31.852 35.356 23.046 1.00 0.00 C ATOM 485 C GLY A 32 33.018 34.715 23.796 1.00 0.00 C ATOM 486 O GLY A 32 33.935 34.190 23.159 1.00 0.00 O ATOM 0 H GLY A 32 32.861 36.084 21.363 1.00 0.00 H new ATOM 0 HA2 GLY A 32 31.136 35.760 23.762 1.00 0.00 H new ATOM 0 HA3 GLY A 32 31.329 34.595 22.467 1.00 0.00 H new ATOM 490 N ILE A 33 32.987 34.755 25.132 1.00 0.00 N ATOM 491 CA ILE A 33 34.073 34.289 26.009 1.00 0.00 C ATOM 492 C ILE A 33 33.604 33.314 27.107 1.00 0.00 C ATOM 493 O ILE A 33 32.623 33.520 27.827 1.00 0.00 O ATOM 494 CB ILE A 33 34.956 35.452 26.520 1.00 0.00 C ATOM 495 CG1 ILE A 33 34.202 36.696 27.032 1.00 0.00 C ATOM 496 CG2 ILE A 33 35.876 35.924 25.380 1.00 0.00 C ATOM 497 CD1 ILE A 33 33.512 36.527 28.383 1.00 0.00 C ATOM 0 H ILE A 33 32.187 35.121 25.649 1.00 0.00 H new ATOM 0 HA ILE A 33 34.730 33.682 25.387 1.00 0.00 H new ATOM 0 HB ILE A 33 35.490 35.034 27.374 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.907 37.525 27.103 1.00 0.00 H new ATOM 0 HG13 ILE A 33 33.453 36.977 26.292 1.00 0.00 H new ATOM 0 HG21 ILE A 33 36.501 36.744 25.733 1.00 0.00 H new ATOM 0 HG22 ILE A 33 36.509 35.097 25.058 1.00 0.00 H new ATOM 0 HG23 ILE A 33 35.270 36.265 24.541 1.00 0.00 H new ATOM 0 HD11 ILE A 33 33.011 37.456 28.654 1.00 0.00 H new ATOM 0 HD12 ILE A 33 32.778 35.724 28.319 1.00 0.00 H new ATOM 0 HD13 ILE A 33 34.254 36.280 29.142 1.00 0.00 H new ATOM 509 N CYS A 34 34.344 32.220 27.256 1.00 0.00 N ATOM 510 CA CYS A 34 33.939 31.045 28.033 1.00 0.00 C ATOM 511 C CYS A 34 34.365 31.041 29.511 1.00 0.00 C ATOM 512 O CYS A 34 34.762 30.004 30.046 1.00 0.00 O ATOM 513 CB CYS A 34 34.378 29.783 27.284 1.00 0.00 C ATOM 514 SG CYS A 34 34.395 29.858 25.475 1.00 0.00 S ATOM 0 H CYS A 34 35.266 32.120 26.831 1.00 0.00 H new ATOM 0 HA CYS A 34 32.852 31.077 28.108 1.00 0.00 H new ATOM 0 HB2 CYS A 34 35.381 29.522 27.621 1.00 0.00 H new ATOM 0 HB3 CYS A 34 33.720 28.967 27.582 1.00 0.00 H new ATOM 519 N HIS A 35 34.276 32.192 30.191 1.00 0.00 N ATOM 520 CA HIS A 35 34.817 32.410 31.551 1.00 0.00 C ATOM 521 C HIS A 35 34.042 31.752 32.720 1.00 0.00 C ATOM 522 O HIS A 35 33.864 32.327 33.799 1.00 0.00 O ATOM 523 CB HIS A 35 35.228 33.877 31.776 1.00 0.00 C ATOM 524 CG HIS A 35 34.167 34.908 32.103 1.00 0.00 C ATOM 525 ND1 HIS A 35 34.320 35.876 33.106 1.00 0.00 N ATOM 526 CD2 HIS A 35 33.070 35.229 31.351 1.00 0.00 C ATOM 527 CE1 HIS A 35 33.324 36.760 32.920 1.00 0.00 C ATOM 528 NE2 HIS A 35 32.571 36.408 31.866 1.00 0.00 N ATOM 0 H HIS A 35 33.817 33.019 29.808 1.00 0.00 H new ATOM 0 HA HIS A 35 35.737 31.826 31.579 1.00 0.00 H new ATOM 0 HB2 HIS A 35 35.957 33.891 32.586 1.00 0.00 H new ATOM 0 HB3 HIS A 35 35.744 34.213 30.876 1.00 0.00 H new ATOM 0 HD2 HIS A 35 32.672 34.669 30.517 1.00 0.00 H new ATOM 0 HE1 HIS A 35 33.154 37.632 33.534 1.00 0.00 H new ATOM 0 HE2 HIS A 35 31.767 36.924 31.507 1.00 0.00 H new ATOM 536 N GLY A 36 33.561 30.531 32.499 1.00 0.00 N ATOM 537 CA GLY A 36 32.883 29.649 33.449 1.00 0.00 C ATOM 538 C GLY A 36 32.143 28.517 32.720 1.00 0.00 C ATOM 539 O GLY A 36 32.239 28.398 31.499 1.00 0.00 O ATOM 0 H GLY A 36 33.641 30.098 31.579 1.00 0.00 H new ATOM 0 HA2 GLY A 36 33.611 29.226 34.141 1.00 0.00 H new ATOM 0 HA3 GLY A 36 32.176 30.226 34.045 1.00 0.00 H new ATOM 543 N THR A 37 31.404 27.661 33.430 1.00 0.00 N ATOM 544 CA THR A 37 30.462 26.697 32.819 1.00 0.00 C ATOM 545 C THR A 37 29.240 27.384 32.211 1.00 0.00 C ATOM 546 O THR A 37 28.577 26.785 31.364 1.00 0.00 O ATOM 547 CB THR A 37 29.996 25.609 33.797 1.00 0.00 C ATOM 548 OG1 THR A 37 29.549 26.179 35.006 1.00 0.00 O ATOM 549 CG2 THR A 37 31.130 24.638 34.113 1.00 0.00 C ATOM 0 H THR A 37 31.436 27.610 34.448 1.00 0.00 H new ATOM 0 HA THR A 37 31.032 26.218 32.023 1.00 0.00 H new ATOM 0 HB THR A 37 29.177 25.074 33.317 1.00 0.00 H new ATOM 0 HG1 THR A 37 29.255 25.469 35.614 1.00 0.00 H new ATOM 0 HG21 THR A 37 30.774 23.877 34.808 1.00 0.00 H new ATOM 0 HG22 THR A 37 31.467 24.160 33.193 1.00 0.00 H new ATOM 0 HG23 THR A 37 31.960 25.182 34.564 1.00 0.00 H new ATOM 557 N LYS A 38 28.962 28.637 32.594 1.00 0.00 N ATOM 558 CA LYS A 38 27.985 29.519 31.942 1.00 0.00 C ATOM 559 C LYS A 38 28.729 30.505 31.041 1.00 0.00 C ATOM 560 O LYS A 38 29.539 31.297 31.532 1.00 0.00 O ATOM 561 CB LYS A 38 27.111 30.226 32.994 1.00 0.00 C ATOM 562 CG LYS A 38 26.450 29.278 34.007 1.00 0.00 C ATOM 563 CD LYS A 38 25.573 28.189 33.368 1.00 0.00 C ATOM 564 CE LYS A 38 24.903 27.306 34.427 1.00 0.00 C ATOM 565 NZ LYS A 38 25.877 26.467 35.163 1.00 0.00 N1+ ATOM 0 H LYS A 38 29.424 29.078 33.389 1.00 0.00 H new ATOM 0 HA LYS A 38 27.308 28.935 31.318 1.00 0.00 H new ATOM 0 HB2 LYS A 38 27.725 30.946 33.535 1.00 0.00 H new ATOM 0 HB3 LYS A 38 26.333 30.792 32.482 1.00 0.00 H new ATOM 0 HG2 LYS A 38 27.228 28.800 34.602 1.00 0.00 H new ATOM 0 HG3 LYS A 38 25.839 29.865 34.693 1.00 0.00 H new ATOM 0 HD2 LYS A 38 24.809 28.656 32.747 1.00 0.00 H new ATOM 0 HD3 LYS A 38 26.183 27.569 32.711 1.00 0.00 H new ATOM 0 HE2 LYS A 38 24.364 27.937 35.134 1.00 0.00 H new ATOM 0 HE3 LYS A 38 24.165 26.664 33.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 25.368 25.828 35.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 26.433 25.906 34.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 26.515 27.077 35.713 1.00 0.00 H new ATOM 579 N CYS A 39 28.483 30.444 29.735 1.00 0.00 N ATOM 580 CA CYS A 39 29.195 31.256 28.748 1.00 0.00 C ATOM 581 C CYS A 39 28.568 32.653 28.609 1.00 0.00 C ATOM 582 O CYS A 39 27.342 32.813 28.711 1.00 0.00 O ATOM 583 CB CYS A 39 29.299 30.524 27.405 1.00 0.00 C ATOM 584 SG CYS A 39 30.701 31.127 26.421 1.00 0.00 S ATOM 0 H CYS A 39 27.780 29.827 29.328 1.00 0.00 H new ATOM 0 HA CYS A 39 30.213 31.409 29.107 1.00 0.00 H new ATOM 0 HB2 CYS A 39 29.411 29.454 27.581 1.00 0.00 H new ATOM 0 HB3 CYS A 39 28.375 30.660 26.844 1.00 0.00 H new ATOM 589 N LYS A 40 29.407 33.665 28.361 1.00 0.00 N ATOM 590 CA LYS A 40 29.044 35.082 28.406 1.00 0.00 C ATOM 591 C LYS A 40 29.648 35.849 27.227 1.00 0.00 C ATOM 592 O LYS A 40 30.595 35.379 26.597 1.00 0.00 O ATOM 593 CB LYS A 40 29.499 35.649 29.762 1.00 0.00 C ATOM 594 CG LYS A 40 28.634 35.140 30.931 1.00 0.00 C ATOM 595 CD LYS A 40 29.039 35.780 32.265 1.00 0.00 C ATOM 596 CE LYS A 40 28.206 35.186 33.405 1.00 0.00 C ATOM 597 NZ LYS A 40 28.536 35.808 34.706 1.00 0.00 N1+ ATOM 0 H LYS A 40 30.386 33.514 28.116 1.00 0.00 H new ATOM 0 HA LYS A 40 27.964 35.196 28.313 1.00 0.00 H new ATOM 0 HB2 LYS A 40 30.539 35.375 29.937 1.00 0.00 H new ATOM 0 HB3 LYS A 40 29.458 36.738 29.730 1.00 0.00 H new ATOM 0 HG2 LYS A 40 27.585 35.357 30.728 1.00 0.00 H new ATOM 0 HG3 LYS A 40 28.726 34.056 31.006 1.00 0.00 H new ATOM 0 HD2 LYS A 40 30.099 35.611 32.452 1.00 0.00 H new ATOM 0 HD3 LYS A 40 28.892 36.859 32.220 1.00 0.00 H new ATOM 0 HE2 LYS A 40 27.146 35.327 33.193 1.00 0.00 H new ATOM 0 HE3 LYS A 40 28.380 34.111 33.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 27.952 35.380 35.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 29.542 35.652 34.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 28.346 36.830 34.660 1.00 0.00 H new ATOM 611 N CYS A 41 29.129 37.039 26.935 1.00 0.00 N ATOM 612 CA CYS A 41 29.781 37.925 25.972 1.00 0.00 C ATOM 613 C CYS A 41 30.897 38.770 26.602 1.00 0.00 C ATOM 614 O CYS A 41 30.918 39.030 27.812 1.00 0.00 O ATOM 615 CB CYS A 41 28.779 38.764 25.179 1.00 0.00 C ATOM 616 SG CYS A 41 27.483 37.813 24.326 1.00 0.00 S ATOM 0 H CYS A 41 28.271 37.409 27.344 1.00 0.00 H new ATOM 0 HA CYS A 41 30.274 37.276 25.248 1.00 0.00 H new ATOM 0 HB2 CYS A 41 28.302 39.471 25.858 1.00 0.00 H new ATOM 0 HB3 CYS A 41 29.324 39.351 24.440 1.00 0.00 H new ATOM 621 N GLY A 42 31.846 39.179 25.761 1.00 0.00 N ATOM 622 CA GLY A 42 33.037 39.920 26.146 1.00 0.00 C ATOM 623 C GLY A 42 32.797 41.417 26.027 1.00 0.00 C ATOM 624 O GLY A 42 32.238 42.038 26.931 1.00 0.00 O ATOM 0 H GLY A 42 31.801 38.995 24.759 1.00 0.00 H new ATOM 0 HA2 GLY A 42 33.312 39.671 27.171 1.00 0.00 H new ATOM 0 HA3 GLY A 42 33.874 39.629 25.512 1.00 0.00 H new ATOM 628 N VAL A 43 33.193 41.985 24.889 1.00 0.00 N ATOM 629 CA VAL A 43 33.066 43.405 24.560 1.00 0.00 C ATOM 630 C VAL A 43 32.489 43.591 23.150 1.00 0.00 C ATOM 631 O VAL A 43 32.500 42.641 22.360 1.00 0.00 O ATOM 632 CB VAL A 43 34.438 44.112 24.690 1.00 0.00 C ATOM 633 CG1 VAL A 43 34.998 43.987 26.111 1.00 0.00 C ATOM 634 CG2 VAL A 43 35.484 43.587 23.696 1.00 0.00 C ATOM 0 H VAL A 43 33.629 41.447 24.140 1.00 0.00 H new ATOM 0 HA VAL A 43 32.374 43.861 25.268 1.00 0.00 H new ATOM 0 HB VAL A 43 34.247 45.159 24.457 1.00 0.00 H new ATOM 0 HG11 VAL A 43 35.961 44.494 26.168 1.00 0.00 H new ATOM 0 HG12 VAL A 43 34.305 44.445 26.817 1.00 0.00 H new ATOM 0 HG13 VAL A 43 35.127 42.934 26.360 1.00 0.00 H new ATOM 0 HG21 VAL A 43 36.422 44.123 23.839 1.00 0.00 H new ATOM 0 HG22 VAL A 43 35.645 42.522 23.865 1.00 0.00 H new ATOM 0 HG23 VAL A 43 35.128 43.743 22.677 1.00 0.00 H new ATOM 644 N PRO A 44 31.968 44.787 22.816 1.00 0.00 N ATOM 645 CA PRO A 44 31.622 45.173 21.451 1.00 0.00 C ATOM 646 C PRO A 44 32.768 44.930 20.469 1.00 0.00 C ATOM 647 O PRO A 44 33.917 45.267 20.758 1.00 0.00 O ATOM 648 CB PRO A 44 31.250 46.661 21.519 1.00 0.00 C ATOM 649 CG PRO A 44 30.772 46.845 22.957 1.00 0.00 C ATOM 650 CD PRO A 44 31.615 45.844 23.747 1.00 0.00 C ATOM 0 HA PRO A 44 30.796 44.567 21.077 1.00 0.00 H new ATOM 0 HB2 PRO A 44 32.105 47.299 21.296 1.00 0.00 H new ATOM 0 HB3 PRO A 44 30.469 46.912 20.801 1.00 0.00 H new ATOM 0 HG2 PRO A 44 30.931 47.866 23.305 1.00 0.00 H new ATOM 0 HG3 PRO A 44 29.706 46.637 23.055 1.00 0.00 H new ATOM 0 HD2 PRO A 44 32.508 46.321 24.151 1.00 0.00 H new ATOM 0 HD3 PRO A 44 31.055 45.446 24.593 1.00 0.00 H new ATOM 658 N ILE A 45 32.449 44.397 19.290 1.00 0.00 N ATOM 659 CA ILE A 45 33.435 44.133 18.225 1.00 0.00 C ATOM 660 C ILE A 45 34.015 45.422 17.634 1.00 0.00 C ATOM 661 O ILE A 45 35.080 45.409 17.024 1.00 0.00 O ATOM 662 CB ILE A 45 32.824 43.241 17.122 1.00 0.00 C ATOM 663 CG1 ILE A 45 31.688 43.924 16.323 1.00 0.00 C ATOM 664 CG2 ILE A 45 32.319 41.924 17.735 1.00 0.00 C ATOM 665 CD1 ILE A 45 32.165 44.679 15.076 1.00 0.00 C ATOM 0 H ILE A 45 31.496 44.132 19.039 1.00 0.00 H new ATOM 0 HA ILE A 45 34.266 43.596 18.683 1.00 0.00 H new ATOM 0 HB ILE A 45 33.623 43.046 16.407 1.00 0.00 H new ATOM 0 HG12 ILE A 45 30.965 43.167 16.021 1.00 0.00 H new ATOM 0 HG13 ILE A 45 31.165 44.621 16.979 1.00 0.00 H new ATOM 0 HG21 ILE A 45 31.889 41.299 16.952 1.00 0.00 H new ATOM 0 HG22 ILE A 45 33.151 41.398 18.203 1.00 0.00 H new ATOM 0 HG23 ILE A 45 31.558 42.140 18.485 1.00 0.00 H new ATOM 0 HD11 ILE A 45 31.309 45.128 14.573 1.00 0.00 H new ATOM 0 HD12 ILE A 45 32.865 45.461 15.370 1.00 0.00 H new ATOM 0 HD13 ILE A 45 32.661 43.985 14.398 1.00 0.00 H new ATOM 677 N SER A 46 33.314 46.543 17.796 1.00 0.00 N ATOM 678 CA SER A 46 33.755 47.866 17.362 1.00 0.00 C ATOM 679 C SER A 46 34.979 48.353 18.148 1.00 0.00 C ATOM 680 O SER A 46 34.899 48.561 19.360 1.00 0.00 O ATOM 681 CB SER A 46 32.600 48.852 17.531 1.00 0.00 C ATOM 682 OG SER A 46 31.506 48.468 16.714 1.00 0.00 O ATOM 0 H SER A 46 32.398 46.555 18.245 1.00 0.00 H new ATOM 0 HA SER A 46 34.051 47.801 16.315 1.00 0.00 H new ATOM 0 HB2 SER A 46 32.290 48.885 18.575 1.00 0.00 H new ATOM 0 HB3 SER A 46 32.928 49.857 17.264 1.00 0.00 H new ATOM 0 HG SER A 46 30.771 49.105 16.831 1.00 0.00 H new ATOM 688 N TYR A 47 36.107 48.563 17.462 1.00 0.00 N ATOM 689 CA TYR A 47 37.375 49.025 18.057 1.00 0.00 C ATOM 690 C TYR A 47 37.710 50.504 17.754 1.00 0.00 C ATOM 691 O TYR A 47 38.749 51.004 18.190 1.00 0.00 O ATOM 692 CB TYR A 47 38.521 48.093 17.617 1.00 0.00 C ATOM 693 CG TYR A 47 38.305 46.604 17.852 1.00 0.00 C ATOM 694 CD1 TYR A 47 38.098 46.104 19.154 1.00 0.00 C ATOM 695 CD2 TYR A 47 38.320 45.711 16.762 1.00 0.00 C ATOM 696 CE1 TYR A 47 37.895 44.723 19.362 1.00 0.00 C ATOM 697 CE2 TYR A 47 38.110 44.333 16.966 1.00 0.00 C ATOM 698 CZ TYR A 47 37.896 43.832 18.266 1.00 0.00 C ATOM 699 OH TYR A 47 37.717 42.494 18.463 1.00 0.00 O ATOM 0 H TYR A 47 36.170 48.415 16.455 1.00 0.00 H new ATOM 0 HA TYR A 47 37.252 48.978 19.139 1.00 0.00 H new ATOM 0 HB2 TYR A 47 38.700 48.249 16.553 1.00 0.00 H new ATOM 0 HB3 TYR A 47 39.428 48.394 18.141 1.00 0.00 H new ATOM 0 HD1 TYR A 47 38.095 46.781 19.996 1.00 0.00 H new ATOM 0 HD2 TYR A 47 38.494 46.085 15.764 1.00 0.00 H new ATOM 0 HE1 TYR A 47 37.738 44.346 20.362 1.00 0.00 H new ATOM 0 HE2 TYR A 47 38.113 43.658 16.123 1.00 0.00 H new ATOM 0 HH TYR A 47 37.745 42.030 17.600 1.00 0.00 H new ATOM 709 N LEU A 48 36.868 51.212 16.988 1.00 0.00 N ATOM 710 CA LEU A 48 37.006 52.618 16.596 1.00 0.00 C ATOM 711 C LEU A 48 35.645 53.317 16.637 1.00 0.00 C ATOM 712 O LEU A 48 34.677 52.776 16.056 1.00 0.00 O ATOM 713 CB LEU A 48 37.662 52.667 15.198 1.00 0.00 C ATOM 714 CG LEU A 48 37.710 54.061 14.565 1.00 0.00 C ATOM 715 CD1 LEU A 48 38.606 55.019 15.346 1.00 0.00 C ATOM 716 CD2 LEU A 48 38.247 53.961 13.138 1.00 0.00 C ATOM 717 OXT LEU A 48 35.559 54.393 17.268 1.00 0.00 O1- ATOM 0 H LEU A 48 36.022 50.791 16.603 1.00 0.00 H new ATOM 0 HA LEU A 48 37.646 53.157 17.295 1.00 0.00 H new ATOM 0 HB2 LEU A 48 38.679 52.282 15.274 1.00 0.00 H new ATOM 0 HB3 LEU A 48 37.117 51.998 14.532 1.00 0.00 H new ATOM 0 HG LEU A 48 36.692 54.451 14.575 1.00 0.00 H new ATOM 0 HD11 LEU A 48 38.608 55.994 14.859 1.00 0.00 H new ATOM 0 HD12 LEU A 48 38.229 55.122 16.363 1.00 0.00 H new ATOM 0 HD13 LEU A 48 39.622 54.625 15.374 1.00 0.00 H new ATOM 0 HD21 LEU A 48 38.280 54.955 12.691 1.00 0.00 H new ATOM 0 HD22 LEU A 48 39.251 53.538 13.156 1.00 0.00 H new ATOM 0 HD23 LEU A 48 37.594 53.319 12.547 1.00 0.00 H new TER 729 LEU A 48