USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 490 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 13 TYR OH : rot -1:sc= 0.628 USER MOD Set 1.2: A 56 ASN : amide:sc= -0.478 X(o=0.15,f=0.61) USER MOD Single : A 1 MET CE :methyl -137:sc= -0.0883 (180deg=-0.486) USER MOD Single : A 1 MET N :NH3+ 146:sc= 0.0113 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.0282 X(o=-0.028,f=-0.073) USER MOD Single : A 14 TYR OH : rot 180:sc= -0.307 USER MOD Single : A 15 HIS : no HD1:sc= -0.0749 X(o=-0.075,f=-0.42) USER MOD Single : A 16 GLN : amide:sc= -1.5 K(o=-1.5,f=-9.7!) USER MOD Single : A 18 THR OG1 : rot -76:sc= 0.585 USER MOD Single : A 23 ASN : amide:sc= -0.449 X(o=-0.45,f=-0.74) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.11 K(o=-0.11,f=-6!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot -100:sc= -7.61! USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.145 USER MOD Single : A 40 MET CE :methyl 165:sc= -0.0747 (180deg=-0.58) USER MOD Single : A 42 ASN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 43 ASN : amide:sc= -0.24 K(o=-0.24,f=-3.9!) USER MOD Single : A 48 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0739) USER MOD Single : A 53 TYR OH : rot 180:sc= -0.357 USER MOD Single : A 54 LYS NZ :NH3+ -135:sc= -0.938 (180deg=-3.31!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 HIS : no HD1:sc= -0.552 X(o=-0.55,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.452 4.835 1.179 1.00 0.00 N ATOM 2 CA MET A 1 9.395 4.497 0.200 1.00 0.00 C ATOM 3 C MET A 1 9.433 5.503 -0.963 1.00 0.00 C ATOM 4 O MET A 1 9.560 6.709 -0.736 1.00 0.00 O ATOM 5 CB MET A 1 8.005 4.485 0.894 1.00 0.00 C ATOM 6 CG MET A 1 6.832 4.022 0.014 1.00 0.00 C ATOM 7 SD MET A 1 5.249 4.001 0.898 1.00 0.00 S ATOM 8 CE MET A 1 5.555 2.784 2.186 1.00 0.00 C ATOM 0 H1 MET A 1 10.122 4.608 2.139 1.00 0.00 H new ATOM 0 H2 MET A 1 11.309 4.284 0.969 1.00 0.00 H new ATOM 0 H3 MET A 1 10.669 5.850 1.118 1.00 0.00 H new ATOM 0 HA MET A 1 9.573 3.499 -0.202 1.00 0.00 H new ATOM 0 HB2 MET A 1 8.060 3.836 1.768 1.00 0.00 H new ATOM 0 HB3 MET A 1 7.790 5.490 1.257 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.751 4.681 -0.850 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.043 3.023 -0.367 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.688 2.130 2.282 1.00 0.00 H new ATOM 0 HE2 MET A 1 6.431 2.190 1.925 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.731 3.293 3.133 1.00 0.00 H new ATOM 18 N LYS A 2 9.343 4.993 -2.204 1.00 0.00 N ATOM 19 CA LYS A 2 9.406 5.812 -3.435 1.00 0.00 C ATOM 20 C LYS A 2 8.013 6.187 -3.975 1.00 0.00 C ATOM 21 O LYS A 2 7.935 6.910 -4.961 1.00 0.00 O ATOM 22 CB LYS A 2 10.200 5.053 -4.548 1.00 0.00 C ATOM 23 CG LYS A 2 11.707 4.881 -4.272 1.00 0.00 C ATOM 24 CD LYS A 2 12.441 6.238 -4.164 1.00 0.00 C ATOM 25 CE LYS A 2 12.377 7.076 -5.462 1.00 0.00 C ATOM 26 NZ LYS A 2 12.979 8.428 -5.283 1.00 0.00 N ATOM 0 H LYS A 2 9.224 3.996 -2.386 1.00 0.00 H new ATOM 0 HA LYS A 2 9.917 6.737 -3.167 1.00 0.00 H new ATOM 0 HB2 LYS A 2 9.756 4.067 -4.682 1.00 0.00 H new ATOM 0 HB3 LYS A 2 10.077 5.588 -5.490 1.00 0.00 H new ATOM 0 HG2 LYS A 2 11.843 4.322 -3.346 1.00 0.00 H new ATOM 0 HG3 LYS A 2 12.156 4.290 -5.071 1.00 0.00 H new ATOM 0 HD2 LYS A 2 12.006 6.814 -3.347 1.00 0.00 H new ATOM 0 HD3 LYS A 2 13.485 6.059 -3.907 1.00 0.00 H new ATOM 0 HE2 LYS A 2 12.900 6.549 -6.260 1.00 0.00 H new ATOM 0 HE3 LYS A 2 11.338 7.180 -5.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 12.916 8.957 -6.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 12.464 8.941 -4.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 13.977 8.330 -5.009 1.00 0.00 H new ATOM 40 N ARG A 3 6.927 5.711 -3.325 1.00 0.00 N ATOM 41 CA ARG A 3 5.554 5.806 -3.884 1.00 0.00 C ATOM 42 C ARG A 3 5.060 7.270 -4.007 1.00 0.00 C ATOM 43 O ARG A 3 4.397 7.628 -4.996 1.00 0.00 O ATOM 44 CB ARG A 3 4.555 4.955 -3.048 1.00 0.00 C ATOM 45 CG ARG A 3 3.146 4.824 -3.680 1.00 0.00 C ATOM 46 CD ARG A 3 3.176 4.150 -5.070 1.00 0.00 C ATOM 47 NE ARG A 3 1.874 4.221 -5.753 1.00 0.00 N ATOM 48 CZ ARG A 3 1.655 3.896 -7.041 1.00 0.00 C ATOM 49 NH1 ARG A 3 2.628 3.420 -7.804 1.00 0.00 N ATOM 50 NH2 ARG A 3 0.444 4.022 -7.553 1.00 0.00 N ATOM 0 H ARG A 3 6.972 5.257 -2.413 1.00 0.00 H new ATOM 0 HA ARG A 3 5.598 5.402 -4.895 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.973 3.958 -2.909 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.457 5.400 -2.058 1.00 0.00 H new ATOM 0 HG2 ARG A 3 2.506 4.245 -3.014 1.00 0.00 H new ATOM 0 HG3 ARG A 3 2.699 5.814 -3.770 1.00 0.00 H new ATOM 0 HD2 ARG A 3 3.935 4.630 -5.688 1.00 0.00 H new ATOM 0 HD3 ARG A 3 3.469 3.106 -4.959 1.00 0.00 H new ATOM 0 HE ARG A 3 1.074 4.542 -5.207 1.00 0.00 H new ATOM 0 HH11 ARG A 3 3.564 3.294 -7.418 1.00 0.00 H new ATOM 0 HH12 ARG A 3 2.441 3.180 -8.778 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -0.322 4.365 -6.973 1.00 0.00 H new ATOM 0 HH22 ARG A 3 0.275 3.777 -8.528 1.00 0.00 H new ATOM 64 N ALA A 4 5.400 8.105 -3.010 1.00 0.00 N ATOM 65 CA ALA A 4 5.044 9.536 -3.015 1.00 0.00 C ATOM 66 C ALA A 4 5.855 10.273 -4.086 1.00 0.00 C ATOM 67 O ALA A 4 5.298 11.039 -4.862 1.00 0.00 O ATOM 68 CB ALA A 4 5.258 10.168 -1.629 1.00 0.00 C ATOM 0 H ALA A 4 5.924 7.812 -2.185 1.00 0.00 H new ATOM 0 HA ALA A 4 3.985 9.628 -3.254 1.00 0.00 H new ATOM 0 HB1 ALA A 4 4.987 11.223 -1.664 1.00 0.00 H new ATOM 0 HB2 ALA A 4 4.633 9.657 -0.896 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.305 10.072 -1.343 1.00 0.00 H new ATOM 74 N ALA A 5 7.168 9.976 -4.135 1.00 0.00 N ATOM 75 CA ALA A 5 8.112 10.539 -5.123 1.00 0.00 C ATOM 76 C ALA A 5 7.702 10.176 -6.556 1.00 0.00 C ATOM 77 O ALA A 5 7.880 10.965 -7.476 1.00 0.00 O ATOM 78 CB ALA A 5 9.532 10.032 -4.840 1.00 0.00 C ATOM 0 H ALA A 5 7.610 9.330 -3.481 1.00 0.00 H new ATOM 0 HA ALA A 5 8.090 11.625 -5.030 1.00 0.00 H new ATOM 0 HB1 ALA A 5 10.221 10.452 -5.573 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.835 10.339 -3.839 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.550 8.944 -4.907 1.00 0.00 H new ATOM 84 N ALA A 6 7.143 8.966 -6.703 1.00 0.00 N ATOM 85 CA ALA A 6 6.661 8.429 -7.978 1.00 0.00 C ATOM 86 C ALA A 6 5.474 9.250 -8.479 1.00 0.00 C ATOM 87 O ALA A 6 5.481 9.729 -9.610 1.00 0.00 O ATOM 88 CB ALA A 6 6.286 6.944 -7.822 1.00 0.00 C ATOM 0 H ALA A 6 7.012 8.323 -5.922 1.00 0.00 H new ATOM 0 HA ALA A 6 7.457 8.499 -8.719 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.929 6.557 -8.776 1.00 0.00 H new ATOM 0 HB2 ALA A 6 7.163 6.379 -7.506 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.500 6.844 -7.073 1.00 0.00 H new ATOM 94 N LYS A 7 4.485 9.435 -7.585 1.00 0.00 N ATOM 95 CA LYS A 7 3.269 10.218 -7.863 1.00 0.00 C ATOM 96 C LYS A 7 3.607 11.684 -8.187 1.00 0.00 C ATOM 97 O LYS A 7 3.027 12.270 -9.102 1.00 0.00 O ATOM 98 CB LYS A 7 2.310 10.152 -6.648 1.00 0.00 C ATOM 99 CG LYS A 7 1.018 10.990 -6.809 1.00 0.00 C ATOM 100 CD LYS A 7 0.032 10.819 -5.637 1.00 0.00 C ATOM 101 CE LYS A 7 -0.483 9.378 -5.501 1.00 0.00 C ATOM 102 NZ LYS A 7 -1.467 9.251 -4.400 1.00 0.00 N ATOM 0 H LYS A 7 4.508 9.042 -6.644 1.00 0.00 H new ATOM 0 HA LYS A 7 2.781 9.785 -8.736 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.035 9.112 -6.473 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.843 10.494 -5.761 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.285 12.043 -6.900 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.522 10.706 -7.737 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.522 11.114 -4.709 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.814 11.491 -5.779 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.943 9.066 -6.438 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.356 8.707 -5.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.793 8.265 -4.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.020 9.526 -3.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.279 9.873 -4.587 1.00 0.00 H new ATOM 116 N HIS A 8 4.558 12.250 -7.419 1.00 0.00 N ATOM 117 CA HIS A 8 4.992 13.651 -7.568 1.00 0.00 C ATOM 118 C HIS A 8 5.684 13.850 -8.918 1.00 0.00 C ATOM 119 O HIS A 8 5.420 14.822 -9.598 1.00 0.00 O ATOM 120 CB HIS A 8 5.933 14.085 -6.410 1.00 0.00 C ATOM 121 CG HIS A 8 5.289 14.084 -5.052 1.00 0.00 C ATOM 122 ND1 HIS A 8 5.989 13.838 -3.898 1.00 0.00 N ATOM 123 CD2 HIS A 8 4.001 14.295 -4.666 1.00 0.00 C ATOM 124 CE1 HIS A 8 5.176 13.899 -2.867 1.00 0.00 C ATOM 125 NE2 HIS A 8 3.961 14.174 -3.302 1.00 0.00 N ATOM 0 H HIS A 8 5.047 11.748 -6.678 1.00 0.00 H new ATOM 0 HA HIS A 8 4.103 14.281 -7.526 1.00 0.00 H new ATOM 0 HB2 HIS A 8 6.795 13.419 -6.390 1.00 0.00 H new ATOM 0 HB3 HIS A 8 6.309 15.086 -6.620 1.00 0.00 H new ATOM 0 HD2 HIS A 8 3.166 14.517 -5.314 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.456 13.749 -1.835 1.00 0.00 H new ATOM 0 HE2 HIS A 8 3.130 14.279 -2.720 1.00 0.00 H new ATOM 134 N LEU A 9 6.537 12.885 -9.299 1.00 0.00 N ATOM 135 CA LEU A 9 7.283 12.902 -10.576 1.00 0.00 C ATOM 136 C LEU A 9 6.318 12.844 -11.772 1.00 0.00 C ATOM 137 O LEU A 9 6.459 13.613 -12.718 1.00 0.00 O ATOM 138 CB LEU A 9 8.326 11.733 -10.617 1.00 0.00 C ATOM 139 CG LEU A 9 9.823 12.132 -10.418 1.00 0.00 C ATOM 140 CD1 LEU A 9 10.348 12.893 -11.646 1.00 0.00 C ATOM 141 CD2 LEU A 9 10.019 12.953 -9.124 1.00 0.00 C ATOM 0 H LEU A 9 6.732 12.063 -8.728 1.00 0.00 H new ATOM 0 HA LEU A 9 7.833 13.840 -10.646 1.00 0.00 H new ATOM 0 HB2 LEU A 9 8.060 11.010 -9.846 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.232 11.225 -11.577 1.00 0.00 H new ATOM 0 HG LEU A 9 10.405 11.216 -10.313 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.392 13.162 -11.488 1.00 0.00 H new ATOM 0 HD12 LEU A 9 10.266 12.259 -12.529 1.00 0.00 H new ATOM 0 HD13 LEU A 9 9.758 13.798 -11.793 1.00 0.00 H new ATOM 0 HD21 LEU A 9 11.071 13.215 -9.015 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.422 13.864 -9.177 1.00 0.00 H new ATOM 0 HD23 LEU A 9 9.702 12.361 -8.266 1.00 0.00 H new ATOM 153 N ILE A 10 5.330 11.938 -11.690 1.00 0.00 N ATOM 154 CA ILE A 10 4.237 11.824 -12.679 1.00 0.00 C ATOM 155 C ILE A 10 3.475 13.157 -12.777 1.00 0.00 C ATOM 156 O ILE A 10 3.134 13.602 -13.870 1.00 0.00 O ATOM 157 CB ILE A 10 3.242 10.667 -12.284 1.00 0.00 C ATOM 158 CG1 ILE A 10 3.970 9.286 -12.337 1.00 0.00 C ATOM 159 CG2 ILE A 10 1.968 10.660 -13.171 1.00 0.00 C ATOM 160 CD1 ILE A 10 3.192 8.136 -11.727 1.00 0.00 C ATOM 0 H ILE A 10 5.264 11.258 -10.932 1.00 0.00 H new ATOM 0 HA ILE A 10 4.676 11.587 -13.648 1.00 0.00 H new ATOM 0 HB ILE A 10 2.912 10.852 -11.262 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.190 9.046 -13.377 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.926 9.374 -11.821 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.313 9.846 -12.861 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.443 11.609 -13.062 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.252 10.520 -14.214 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.775 7.218 -11.809 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.994 8.347 -10.676 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.247 8.014 -12.257 1.00 0.00 H new ATOM 172 N GLU A 11 3.247 13.777 -11.609 1.00 0.00 N ATOM 173 CA GLU A 11 2.514 15.046 -11.482 1.00 0.00 C ATOM 174 C GLU A 11 3.328 16.212 -12.081 1.00 0.00 C ATOM 175 O GLU A 11 2.754 17.160 -12.614 1.00 0.00 O ATOM 176 CB GLU A 11 2.186 15.320 -9.986 1.00 0.00 C ATOM 177 CG GLU A 11 1.135 16.418 -9.742 1.00 0.00 C ATOM 178 CD GLU A 11 -0.269 16.017 -10.231 1.00 0.00 C ATOM 179 OE1 GLU A 11 -1.022 15.407 -9.451 1.00 0.00 O ATOM 180 OE2 GLU A 11 -0.619 16.291 -11.400 1.00 0.00 O ATOM 0 H GLU A 11 3.570 13.407 -10.715 1.00 0.00 H new ATOM 0 HA GLU A 11 1.581 14.967 -12.040 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.835 14.394 -9.531 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.106 15.598 -9.473 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.093 16.645 -8.677 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.445 17.331 -10.250 1.00 0.00 H new ATOM 187 N ARG A 12 4.674 16.122 -11.985 1.00 0.00 N ATOM 188 CA ARG A 12 5.596 17.128 -12.553 1.00 0.00 C ATOM 189 C ARG A 12 5.609 17.015 -14.078 1.00 0.00 C ATOM 190 O ARG A 12 5.542 18.026 -14.757 1.00 0.00 O ATOM 191 CB ARG A 12 7.040 16.982 -11.982 1.00 0.00 C ATOM 192 CG ARG A 12 7.147 17.211 -10.461 1.00 0.00 C ATOM 193 CD ARG A 12 6.703 18.615 -10.011 1.00 0.00 C ATOM 194 NE ARG A 12 6.427 18.641 -8.558 1.00 0.00 N ATOM 195 CZ ARG A 12 6.971 19.468 -7.649 1.00 0.00 C ATOM 196 NH1 ARG A 12 7.933 20.309 -7.988 1.00 0.00 N ATOM 197 NH2 ARG A 12 6.547 19.430 -6.391 1.00 0.00 N ATOM 0 H ARG A 12 5.149 15.352 -11.513 1.00 0.00 H new ATOM 0 HA ARG A 12 5.234 18.115 -12.266 1.00 0.00 H new ATOM 0 HB2 ARG A 12 7.411 15.984 -12.214 1.00 0.00 H new ATOM 0 HB3 ARG A 12 7.693 17.691 -12.491 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.539 16.466 -9.947 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.179 17.050 -10.150 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.480 19.341 -10.251 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.810 18.912 -10.560 1.00 0.00 H new ATOM 0 HE ARG A 12 5.753 17.960 -8.209 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.271 20.336 -8.950 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.337 20.931 -7.288 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.813 18.776 -6.120 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.956 20.055 -5.696 1.00 0.00 H new ATOM 211 N TYR A 13 5.675 15.766 -14.591 1.00 0.00 N ATOM 212 CA TYR A 13 5.620 15.467 -16.041 1.00 0.00 C ATOM 213 C TYR A 13 4.233 15.833 -16.627 1.00 0.00 C ATOM 214 O TYR A 13 4.139 16.286 -17.767 1.00 0.00 O ATOM 215 CB TYR A 13 5.948 13.967 -16.322 1.00 0.00 C ATOM 216 CG TYR A 13 7.442 13.581 -16.231 1.00 0.00 C ATOM 217 CD1 TYR A 13 8.370 14.061 -17.165 1.00 0.00 C ATOM 218 CD2 TYR A 13 7.917 12.726 -15.236 1.00 0.00 C ATOM 219 CE1 TYR A 13 9.706 13.696 -17.101 1.00 0.00 C ATOM 220 CE2 TYR A 13 9.247 12.360 -15.173 1.00 0.00 C ATOM 221 CZ TYR A 13 10.139 12.844 -16.104 1.00 0.00 C ATOM 222 OH TYR A 13 11.463 12.464 -16.039 1.00 0.00 O ATOM 0 H TYR A 13 5.768 14.933 -14.009 1.00 0.00 H new ATOM 0 HA TYR A 13 6.377 16.078 -16.532 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.389 13.353 -15.616 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.586 13.715 -17.319 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.039 14.727 -17.948 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.229 12.342 -14.498 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.407 14.077 -17.829 1.00 0.00 H new ATOM 0 HE2 TYR A 13 9.588 11.694 -14.394 1.00 0.00 H new ATOM 0 HH TYR A 13 11.957 12.872 -16.781 1.00 0.00 H new ATOM 232 N TYR A 14 3.173 15.655 -15.820 1.00 0.00 N ATOM 233 CA TYR A 14 1.783 15.942 -16.223 1.00 0.00 C ATOM 234 C TYR A 14 1.573 17.459 -16.361 1.00 0.00 C ATOM 235 O TYR A 14 1.178 17.935 -17.421 1.00 0.00 O ATOM 236 CB TYR A 14 0.781 15.329 -15.203 1.00 0.00 C ATOM 237 CG TYR A 14 -0.698 15.640 -15.494 1.00 0.00 C ATOM 238 CD1 TYR A 14 -1.327 15.150 -16.641 1.00 0.00 C ATOM 239 CD2 TYR A 14 -1.450 16.433 -14.629 1.00 0.00 C ATOM 240 CE1 TYR A 14 -2.651 15.447 -16.906 1.00 0.00 C ATOM 241 CE2 TYR A 14 -2.767 16.728 -14.890 1.00 0.00 C ATOM 242 CZ TYR A 14 -3.365 16.237 -16.025 1.00 0.00 C ATOM 243 OH TYR A 14 -4.684 16.538 -16.283 1.00 0.00 O ATOM 0 H TYR A 14 3.255 15.306 -14.865 1.00 0.00 H new ATOM 0 HA TYR A 14 1.596 15.482 -17.193 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.915 14.247 -15.187 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.027 15.696 -14.206 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.772 14.531 -17.330 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.988 16.824 -13.735 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.125 15.063 -17.797 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.330 17.344 -14.205 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.038 17.102 -15.564 1.00 0.00 H new ATOM 253 N HIS A 15 1.884 18.194 -15.269 1.00 0.00 N ATOM 254 CA HIS A 15 1.787 19.677 -15.215 1.00 0.00 C ATOM 255 C HIS A 15 2.750 20.330 -16.211 1.00 0.00 C ATOM 256 O HIS A 15 2.536 21.456 -16.631 1.00 0.00 O ATOM 257 CB HIS A 15 2.076 20.210 -13.784 1.00 0.00 C ATOM 258 CG HIS A 15 1.037 19.861 -12.760 1.00 0.00 C ATOM 259 ND1 HIS A 15 1.159 20.197 -11.436 1.00 0.00 N ATOM 260 CD2 HIS A 15 -0.146 19.221 -12.868 1.00 0.00 C ATOM 261 CE1 HIS A 15 0.102 19.787 -10.779 1.00 0.00 C ATOM 262 NE2 HIS A 15 -0.711 19.185 -11.623 1.00 0.00 N ATOM 0 H HIS A 15 2.210 17.778 -14.397 1.00 0.00 H new ATOM 0 HA HIS A 15 0.765 19.942 -15.487 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.038 19.818 -13.453 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.172 21.295 -13.828 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.570 18.812 -13.773 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.073 19.920 -9.722 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.610 18.763 -11.388 1.00 0.00 H new ATOM 271 N GLN A 16 3.816 19.605 -16.552 1.00 0.00 N ATOM 272 CA GLN A 16 4.795 20.009 -17.567 1.00 0.00 C ATOM 273 C GLN A 16 4.144 20.074 -18.960 1.00 0.00 C ATOM 274 O GLN A 16 4.297 21.062 -19.666 1.00 0.00 O ATOM 275 CB GLN A 16 5.966 18.998 -17.547 1.00 0.00 C ATOM 276 CG GLN A 16 7.005 19.132 -18.653 1.00 0.00 C ATOM 277 CD GLN A 16 8.091 18.058 -18.561 1.00 0.00 C ATOM 278 OE1 GLN A 16 9.130 18.269 -17.958 1.00 0.00 O ATOM 279 NE2 GLN A 16 7.836 16.884 -19.125 1.00 0.00 N ATOM 0 H GLN A 16 4.029 18.704 -16.124 1.00 0.00 H new ATOM 0 HA GLN A 16 5.170 21.007 -17.342 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.476 19.088 -16.588 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.548 17.992 -17.593 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.511 19.065 -19.623 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.466 20.118 -18.598 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.958 16.737 -19.623 1.00 0.00 H new ATOM 0 HE22 GLN A 16 8.518 16.128 -19.061 1.00 0.00 H new ATOM 288 N LEU A 17 3.409 19.013 -19.326 1.00 0.00 N ATOM 289 CA LEU A 17 2.770 18.896 -20.656 1.00 0.00 C ATOM 290 C LEU A 17 1.527 19.797 -20.768 1.00 0.00 C ATOM 291 O LEU A 17 1.326 20.478 -21.777 1.00 0.00 O ATOM 292 CB LEU A 17 2.388 17.415 -20.918 1.00 0.00 C ATOM 293 CG LEU A 17 3.577 16.407 -20.883 1.00 0.00 C ATOM 294 CD1 LEU A 17 3.080 14.948 -20.866 1.00 0.00 C ATOM 295 CD2 LEU A 17 4.569 16.644 -22.044 1.00 0.00 C ATOM 0 H LEU A 17 3.238 18.213 -18.716 1.00 0.00 H new ATOM 0 HA LEU A 17 3.484 19.229 -21.410 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.651 17.109 -20.175 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.904 17.348 -21.892 1.00 0.00 H new ATOM 0 HG LEU A 17 4.117 16.586 -19.953 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.935 14.273 -20.842 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.463 14.784 -19.983 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.490 14.754 -21.762 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.382 15.920 -21.982 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.050 16.526 -22.995 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.976 17.653 -21.975 1.00 0.00 H new ATOM 307 N THR A 18 0.704 19.781 -19.712 1.00 0.00 N ATOM 308 CA THR A 18 -0.588 20.478 -19.685 1.00 0.00 C ATOM 309 C THR A 18 -0.411 21.996 -19.456 1.00 0.00 C ATOM 310 O THR A 18 -0.839 22.813 -20.282 1.00 0.00 O ATOM 311 CB THR A 18 -1.520 19.882 -18.574 1.00 0.00 C ATOM 312 OG1 THR A 18 -0.853 19.907 -17.302 1.00 0.00 O ATOM 313 CG2 THR A 18 -1.948 18.441 -18.884 1.00 0.00 C ATOM 0 H THR A 18 0.917 19.282 -18.848 1.00 0.00 H new ATOM 0 HA THR A 18 -1.053 20.330 -20.660 1.00 0.00 H new ATOM 0 HB THR A 18 -2.415 20.503 -18.545 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.192 19.184 -17.265 1.00 0.00 H new ATOM 0 HG21 THR A 18 -2.592 18.073 -18.085 1.00 0.00 H new ATOM 0 HG22 THR A 18 -2.492 18.418 -19.828 1.00 0.00 H new ATOM 0 HG23 THR A 18 -1.064 17.807 -18.959 1.00 0.00 H new ATOM 321 N GLU A 19 0.209 22.357 -18.322 1.00 0.00 N ATOM 322 CA GLU A 19 0.293 23.760 -17.859 1.00 0.00 C ATOM 323 C GLU A 19 1.608 24.414 -18.320 1.00 0.00 C ATOM 324 O GLU A 19 1.632 25.595 -18.693 1.00 0.00 O ATOM 325 CB GLU A 19 0.193 23.815 -16.304 1.00 0.00 C ATOM 326 CG GLU A 19 -0.939 22.971 -15.682 1.00 0.00 C ATOM 327 CD GLU A 19 -2.342 23.298 -16.228 1.00 0.00 C ATOM 328 OE1 GLU A 19 -2.914 24.341 -15.848 1.00 0.00 O ATOM 329 OE2 GLU A 19 -2.893 22.505 -17.022 1.00 0.00 O ATOM 0 H GLU A 19 0.666 21.691 -17.699 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.539 24.313 -18.295 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.143 23.484 -15.884 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.056 24.853 -16.002 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.729 21.916 -15.858 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.937 23.120 -14.602 1.00 0.00 H new ATOM 336 N GLY A 20 2.690 23.618 -18.301 1.00 0.00 N ATOM 337 CA GLY A 20 4.048 24.098 -18.532 1.00 0.00 C ATOM 338 C GLY A 20 4.789 24.401 -17.239 1.00 0.00 C ATOM 339 O GLY A 20 4.818 23.572 -16.325 1.00 0.00 O ATOM 0 H GLY A 20 2.638 22.615 -18.123 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.603 23.349 -19.097 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.012 24.998 -19.145 1.00 0.00 H new ATOM 343 N CYS A 21 5.394 25.593 -17.184 1.00 0.00 N ATOM 344 CA CYS A 21 6.210 26.050 -16.035 1.00 0.00 C ATOM 345 C CYS A 21 6.132 27.576 -15.834 1.00 0.00 C ATOM 346 O CYS A 21 6.793 28.120 -14.937 1.00 0.00 O ATOM 347 CB CYS A 21 7.666 25.639 -16.284 1.00 0.00 C ATOM 348 SG CYS A 21 8.293 26.149 -17.921 1.00 0.00 S ATOM 0 H CYS A 21 5.335 26.278 -17.937 1.00 0.00 H new ATOM 0 HA CYS A 21 5.819 25.586 -15.129 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.297 26.076 -15.509 1.00 0.00 H new ATOM 0 HB3 CYS A 21 7.751 24.556 -16.192 1.00 0.00 H new ATOM 353 N GLY A 22 5.333 28.263 -16.671 1.00 0.00 N ATOM 354 CA GLY A 22 5.293 29.730 -16.686 1.00 0.00 C ATOM 355 C GLY A 22 6.345 30.352 -17.613 1.00 0.00 C ATOM 356 O GLY A 22 6.110 31.425 -18.184 1.00 0.00 O ATOM 0 H GLY A 22 4.707 27.822 -17.345 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.302 30.057 -17.000 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.445 30.102 -15.673 1.00 0.00 H new ATOM 360 N ASN A 23 7.521 29.691 -17.723 1.00 0.00 N ATOM 361 CA ASN A 23 8.670 30.166 -18.526 1.00 0.00 C ATOM 362 C ASN A 23 8.293 30.373 -20.012 1.00 0.00 C ATOM 363 O ASN A 23 7.975 29.410 -20.720 1.00 0.00 O ATOM 364 CB ASN A 23 9.852 29.167 -18.390 1.00 0.00 C ATOM 365 CG ASN A 23 11.155 29.583 -19.106 1.00 0.00 C ATOM 366 OD1 ASN A 23 11.908 28.733 -19.573 1.00 0.00 O ATOM 367 ND2 ASN A 23 11.453 30.872 -19.155 1.00 0.00 N ATOM 0 H ASN A 23 7.700 28.804 -17.252 1.00 0.00 H new ATOM 0 HA ASN A 23 8.974 31.139 -18.139 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.068 29.028 -17.331 1.00 0.00 H new ATOM 0 HB3 ASN A 23 9.535 28.200 -18.781 1.00 0.00 H new ATOM 0 HD21 ASN A 23 12.325 31.178 -19.588 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.811 31.559 -18.760 1.00 0.00 H new ATOM 374 N GLU A 24 8.335 31.650 -20.442 1.00 0.00 N ATOM 375 CA GLU A 24 7.912 32.098 -21.782 1.00 0.00 C ATOM 376 C GLU A 24 8.749 31.469 -22.923 1.00 0.00 C ATOM 377 O GLU A 24 8.190 30.898 -23.865 1.00 0.00 O ATOM 378 CB GLU A 24 7.947 33.657 -21.834 1.00 0.00 C ATOM 379 CG GLU A 24 9.303 34.279 -21.423 1.00 0.00 C ATOM 380 CD GLU A 24 9.280 35.808 -21.314 1.00 0.00 C ATOM 381 OE1 GLU A 24 9.499 36.489 -22.334 1.00 0.00 O ATOM 382 OE2 GLU A 24 9.068 36.343 -20.202 1.00 0.00 O ATOM 0 H GLU A 24 8.671 32.413 -19.855 1.00 0.00 H new ATOM 0 HA GLU A 24 6.892 31.751 -21.948 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.705 33.980 -22.846 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.168 34.048 -21.179 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.607 33.861 -20.463 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.060 33.988 -22.151 1.00 0.00 H new ATOM 389 N ALA A 25 10.086 31.550 -22.820 1.00 0.00 N ATOM 390 CA ALA A 25 11.017 31.035 -23.852 1.00 0.00 C ATOM 391 C ALA A 25 11.655 29.727 -23.361 1.00 0.00 C ATOM 392 O ALA A 25 12.888 29.583 -23.318 1.00 0.00 O ATOM 393 CB ALA A 25 12.070 32.110 -24.194 1.00 0.00 C ATOM 0 H ALA A 25 10.557 31.974 -22.021 1.00 0.00 H new ATOM 0 HA ALA A 25 10.474 30.812 -24.771 1.00 0.00 H new ATOM 0 HB1 ALA A 25 12.751 31.724 -24.953 1.00 0.00 H new ATOM 0 HB2 ALA A 25 11.570 33.001 -24.574 1.00 0.00 H new ATOM 0 HB3 ALA A 25 12.634 32.365 -23.297 1.00 0.00 H new ATOM 399 N CYS A 26 10.789 28.769 -22.984 1.00 0.00 N ATOM 400 CA CYS A 26 11.215 27.472 -22.445 1.00 0.00 C ATOM 401 C CYS A 26 11.731 26.554 -23.573 1.00 0.00 C ATOM 402 O CYS A 26 11.144 26.509 -24.659 1.00 0.00 O ATOM 403 CB CYS A 26 10.062 26.798 -21.673 1.00 0.00 C ATOM 404 SG CYS A 26 10.536 25.207 -20.932 1.00 0.00 S ATOM 0 H CYS A 26 9.776 28.875 -23.046 1.00 0.00 H new ATOM 0 HA CYS A 26 12.035 27.645 -21.748 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.717 27.470 -20.887 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.222 26.641 -22.350 1.00 0.00 H new ATOM 409 N THR A 27 12.832 25.825 -23.303 1.00 0.00 N ATOM 410 CA THR A 27 13.487 24.941 -24.284 1.00 0.00 C ATOM 411 C THR A 27 13.453 23.474 -23.792 1.00 0.00 C ATOM 412 O THR A 27 14.444 22.919 -23.288 1.00 0.00 O ATOM 413 CB THR A 27 14.949 25.441 -24.609 1.00 0.00 C ATOM 414 OG1 THR A 27 15.649 24.492 -25.439 1.00 0.00 O ATOM 415 CG2 THR A 27 15.778 25.743 -23.340 1.00 0.00 C ATOM 0 H THR A 27 13.293 25.834 -22.393 1.00 0.00 H new ATOM 0 HA THR A 27 12.933 24.979 -25.222 1.00 0.00 H new ATOM 0 HB THR A 27 14.834 26.379 -25.152 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.551 24.825 -25.627 1.00 0.00 H new ATOM 0 HG21 THR A 27 16.773 26.082 -23.628 1.00 0.00 H new ATOM 0 HG22 THR A 27 15.283 26.521 -22.759 1.00 0.00 H new ATOM 0 HG23 THR A 27 15.863 24.839 -22.737 1.00 0.00 H new ATOM 423 N ASN A 28 12.259 22.869 -23.908 1.00 0.00 N ATOM 424 CA ASN A 28 12.032 21.450 -23.587 1.00 0.00 C ATOM 425 C ASN A 28 10.941 20.908 -24.527 1.00 0.00 C ATOM 426 O ASN A 28 9.791 21.364 -24.481 1.00 0.00 O ATOM 427 CB ASN A 28 11.621 21.273 -22.093 1.00 0.00 C ATOM 428 CG ASN A 28 11.575 19.807 -21.608 1.00 0.00 C ATOM 429 OD1 ASN A 28 11.426 18.863 -22.382 1.00 0.00 O ATOM 430 ND2 ASN A 28 11.679 19.613 -20.307 1.00 0.00 N ATOM 0 H ASN A 28 11.420 23.353 -24.229 1.00 0.00 H new ATOM 0 HA ASN A 28 12.955 20.888 -23.733 1.00 0.00 H new ATOM 0 HB2 ASN A 28 12.322 21.827 -21.469 1.00 0.00 H new ATOM 0 HB3 ASN A 28 10.639 21.722 -21.944 1.00 0.00 H new ATOM 0 HD21 ASN A 28 11.636 18.667 -19.927 1.00 0.00 H new ATOM 0 HD22 ASN A 28 11.802 20.409 -19.681 1.00 0.00 H new ATOM 437 N GLU A 29 11.328 19.936 -25.371 1.00 0.00 N ATOM 438 CA GLU A 29 10.433 19.246 -26.330 1.00 0.00 C ATOM 439 C GLU A 29 9.184 18.660 -25.637 1.00 0.00 C ATOM 440 O GLU A 29 8.101 18.605 -26.229 1.00 0.00 O ATOM 441 CB GLU A 29 11.241 18.152 -27.074 1.00 0.00 C ATOM 442 CG GLU A 29 11.997 17.183 -26.139 1.00 0.00 C ATOM 443 CD GLU A 29 12.935 16.228 -26.882 1.00 0.00 C ATOM 444 OE1 GLU A 29 14.026 16.664 -27.301 1.00 0.00 O ATOM 445 OE2 GLU A 29 12.587 15.045 -27.063 1.00 0.00 O ATOM 0 H GLU A 29 12.289 19.598 -25.410 1.00 0.00 H new ATOM 0 HA GLU A 29 10.062 19.973 -27.053 1.00 0.00 H new ATOM 0 HB2 GLU A 29 10.561 17.577 -27.703 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.959 18.634 -27.738 1.00 0.00 H new ATOM 0 HG2 GLU A 29 12.576 17.762 -25.419 1.00 0.00 H new ATOM 0 HG3 GLU A 29 11.273 16.600 -25.570 1.00 0.00 H new ATOM 452 N PHE A 30 9.359 18.243 -24.380 1.00 0.00 N ATOM 453 CA PHE A 30 8.269 17.820 -23.495 1.00 0.00 C ATOM 454 C PHE A 30 8.010 18.936 -22.467 1.00 0.00 C ATOM 455 O PHE A 30 8.505 18.841 -21.352 1.00 0.00 O ATOM 456 CB PHE A 30 8.648 16.501 -22.754 1.00 0.00 C ATOM 457 CG PHE A 30 9.127 15.361 -23.649 1.00 0.00 C ATOM 458 CD1 PHE A 30 8.258 14.750 -24.546 1.00 0.00 C ATOM 459 CD2 PHE A 30 10.449 14.903 -23.592 1.00 0.00 C ATOM 460 CE1 PHE A 30 8.686 13.710 -25.349 1.00 0.00 C ATOM 461 CE2 PHE A 30 10.873 13.861 -24.393 1.00 0.00 C ATOM 462 CZ PHE A 30 9.991 13.270 -25.277 1.00 0.00 C ATOM 0 H PHE A 30 10.278 18.189 -23.941 1.00 0.00 H new ATOM 0 HA PHE A 30 7.372 17.636 -24.086 1.00 0.00 H new ATOM 0 HB2 PHE A 30 9.430 16.724 -22.029 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.780 16.158 -22.191 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.236 15.092 -24.616 1.00 0.00 H new ATOM 0 HD2 PHE A 30 11.146 15.371 -22.913 1.00 0.00 H new ATOM 0 HE1 PHE A 30 7.997 13.240 -26.035 1.00 0.00 H new ATOM 0 HE2 PHE A 30 11.892 13.509 -24.329 1.00 0.00 H new ATOM 0 HZ PHE A 30 10.324 12.463 -25.912 1.00 0.00 H new ATOM 472 N CYS A 31 7.369 20.051 -22.876 1.00 0.00 N ATOM 473 CA CYS A 31 6.909 21.104 -21.923 1.00 0.00 C ATOM 474 C CYS A 31 6.057 22.149 -22.633 1.00 0.00 C ATOM 475 O CYS A 31 6.418 22.590 -23.714 1.00 0.00 O ATOM 476 CB CYS A 31 8.090 21.814 -21.221 1.00 0.00 C ATOM 477 SG CYS A 31 7.602 22.968 -19.904 1.00 0.00 S ATOM 0 H CYS A 31 7.155 20.252 -23.853 1.00 0.00 H new ATOM 0 HA CYS A 31 6.313 20.593 -21.167 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.752 21.058 -20.798 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.666 22.359 -21.969 1.00 0.00 H new ATOM 482 N ALA A 32 4.968 22.595 -22.000 1.00 0.00 N ATOM 483 CA ALA A 32 4.127 23.673 -22.530 1.00 0.00 C ATOM 484 C ALA A 32 4.865 25.021 -22.401 1.00 0.00 C ATOM 485 O ALA A 32 5.740 25.170 -21.525 1.00 0.00 O ATOM 486 CB ALA A 32 2.765 23.674 -21.826 1.00 0.00 C ATOM 0 H ALA A 32 4.645 22.220 -21.108 1.00 0.00 H new ATOM 0 HA ALA A 32 3.935 23.509 -23.590 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.149 24.478 -22.227 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.268 22.718 -21.993 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.908 23.826 -20.756 1.00 0.00 H new ATOM 492 N SER A 33 4.530 25.960 -23.307 1.00 0.00 N ATOM 493 CA SER A 33 5.260 27.231 -23.521 1.00 0.00 C ATOM 494 C SER A 33 6.646 26.990 -24.164 1.00 0.00 C ATOM 495 O SER A 33 7.520 27.868 -24.113 1.00 0.00 O ATOM 496 CB SER A 33 5.375 28.078 -22.220 1.00 0.00 C ATOM 497 OG SER A 33 4.100 28.433 -21.712 1.00 0.00 O ATOM 0 H SER A 33 3.726 25.856 -23.926 1.00 0.00 H new ATOM 0 HA SER A 33 4.666 27.816 -24.224 1.00 0.00 H new ATOM 0 HB2 SER A 33 5.923 27.514 -21.466 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.950 28.981 -22.423 1.00 0.00 H new ATOM 0 HG SER A 33 4.209 28.962 -20.895 1.00 0.00 H new ATOM 503 N CYS A 34 6.840 25.802 -24.778 1.00 0.00 N ATOM 504 CA CYS A 34 8.005 25.518 -25.628 1.00 0.00 C ATOM 505 C CYS A 34 7.536 25.353 -27.083 1.00 0.00 C ATOM 506 O CYS A 34 6.596 24.590 -27.321 1.00 0.00 O ATOM 507 CB CYS A 34 8.703 24.234 -25.158 1.00 0.00 C ATOM 508 SG CYS A 34 9.037 24.210 -23.389 1.00 0.00 S ATOM 0 H CYS A 34 6.192 25.019 -24.695 1.00 0.00 H new ATOM 0 HA CYS A 34 8.713 26.344 -25.560 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.081 23.376 -25.415 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.642 24.121 -25.699 1.00 0.00 H new ATOM 0 HG CYS A 34 10.279 24.529 -23.178 1.00 0.00 H new ATOM 514 N PRO A 35 8.177 26.035 -28.081 1.00 0.00 N ATOM 515 CA PRO A 35 7.762 25.939 -29.511 1.00 0.00 C ATOM 516 C PRO A 35 7.964 24.511 -30.073 1.00 0.00 C ATOM 517 O PRO A 35 7.311 24.107 -31.039 1.00 0.00 O ATOM 518 CB PRO A 35 8.671 26.982 -30.209 1.00 0.00 C ATOM 519 CG PRO A 35 9.884 27.075 -29.327 1.00 0.00 C ATOM 520 CD PRO A 35 9.364 26.925 -27.913 1.00 0.00 C ATOM 0 HA PRO A 35 6.701 26.136 -29.665 1.00 0.00 H new ATOM 0 HB2 PRO A 35 8.937 26.665 -31.217 1.00 0.00 H new ATOM 0 HB3 PRO A 35 8.171 27.946 -30.300 1.00 0.00 H new ATOM 0 HG2 PRO A 35 10.605 26.293 -29.566 1.00 0.00 H new ATOM 0 HG3 PRO A 35 10.394 28.029 -29.459 1.00 0.00 H new ATOM 0 HD2 PRO A 35 10.110 26.481 -27.254 1.00 0.00 H new ATOM 0 HD3 PRO A 35 9.089 27.887 -27.481 1.00 0.00 H new ATOM 528 N THR A 36 8.867 23.763 -29.416 1.00 0.00 N ATOM 529 CA THR A 36 9.175 22.360 -29.715 1.00 0.00 C ATOM 530 C THR A 36 8.026 21.403 -29.308 1.00 0.00 C ATOM 531 O THR A 36 7.913 20.294 -29.845 1.00 0.00 O ATOM 532 CB THR A 36 10.489 21.966 -28.969 1.00 0.00 C ATOM 533 OG1 THR A 36 10.382 22.337 -27.577 1.00 0.00 O ATOM 534 CG2 THR A 36 11.725 22.649 -29.579 1.00 0.00 C ATOM 0 H THR A 36 9.417 24.132 -28.640 1.00 0.00 H new ATOM 0 HA THR A 36 9.300 22.261 -30.793 1.00 0.00 H new ATOM 0 HB THR A 36 10.616 20.888 -29.070 1.00 0.00 H new ATOM 0 HG1 THR A 36 11.206 22.088 -27.108 1.00 0.00 H new ATOM 0 HG21 THR A 36 12.616 22.347 -29.029 1.00 0.00 H new ATOM 0 HG22 THR A 36 11.825 22.354 -30.623 1.00 0.00 H new ATOM 0 HG23 THR A 36 11.610 23.731 -29.517 1.00 0.00 H new ATOM 542 N PHE A 37 7.192 21.841 -28.349 1.00 0.00 N ATOM 543 CA PHE A 37 6.042 21.061 -27.860 1.00 0.00 C ATOM 544 C PHE A 37 4.746 21.532 -28.537 1.00 0.00 C ATOM 545 O PHE A 37 4.542 22.735 -28.739 1.00 0.00 O ATOM 546 CB PHE A 37 5.928 21.183 -26.328 1.00 0.00 C ATOM 547 CG PHE A 37 4.755 20.418 -25.701 1.00 0.00 C ATOM 548 CD1 PHE A 37 4.785 19.030 -25.606 1.00 0.00 C ATOM 549 CD2 PHE A 37 3.622 21.087 -25.230 1.00 0.00 C ATOM 550 CE1 PHE A 37 3.727 18.336 -25.051 1.00 0.00 C ATOM 551 CE2 PHE A 37 2.569 20.394 -24.676 1.00 0.00 C ATOM 552 CZ PHE A 37 2.619 19.017 -24.588 1.00 0.00 C ATOM 0 H PHE A 37 7.296 22.746 -27.891 1.00 0.00 H new ATOM 0 HA PHE A 37 6.199 20.013 -28.114 1.00 0.00 H new ATOM 0 HB2 PHE A 37 6.855 20.826 -25.880 1.00 0.00 H new ATOM 0 HB3 PHE A 37 5.834 22.238 -26.069 1.00 0.00 H new ATOM 0 HD1 PHE A 37 5.646 18.489 -25.970 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.572 22.163 -25.302 1.00 0.00 H new ATOM 0 HE1 PHE A 37 3.767 17.259 -24.979 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.704 20.927 -24.310 1.00 0.00 H new ATOM 0 HZ PHE A 37 1.792 18.473 -24.157 1.00 0.00 H new ATOM 562 N LEU A 38 3.877 20.563 -28.871 1.00 0.00 N ATOM 563 CA LEU A 38 2.542 20.816 -29.443 1.00 0.00 C ATOM 564 C LEU A 38 1.466 20.397 -28.430 1.00 0.00 C ATOM 565 O LEU A 38 1.659 19.431 -27.680 1.00 0.00 O ATOM 566 CB LEU A 38 2.383 20.036 -30.774 1.00 0.00 C ATOM 567 CG LEU A 38 3.487 20.302 -31.850 1.00 0.00 C ATOM 568 CD1 LEU A 38 3.296 19.407 -33.095 1.00 0.00 C ATOM 569 CD2 LEU A 38 3.552 21.801 -32.238 1.00 0.00 C ATOM 0 H LEU A 38 4.083 19.571 -28.750 1.00 0.00 H new ATOM 0 HA LEU A 38 2.427 21.879 -29.655 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.369 18.969 -30.550 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.413 20.284 -31.206 1.00 0.00 H new ATOM 0 HG LEU A 38 4.445 20.037 -31.402 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.081 19.620 -33.820 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.348 18.359 -32.801 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.323 19.610 -33.543 1.00 0.00 H new ATOM 0 HD21 LEU A 38 4.330 21.950 -32.987 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.591 22.113 -32.646 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.782 22.396 -31.354 1.00 0.00 H new ATOM 581 N ARG A 39 0.335 21.119 -28.436 1.00 0.00 N ATOM 582 CA ARG A 39 -0.748 20.969 -27.439 1.00 0.00 C ATOM 583 C ARG A 39 -1.445 19.603 -27.525 1.00 0.00 C ATOM 584 O ARG A 39 -1.742 19.109 -28.612 1.00 0.00 O ATOM 585 CB ARG A 39 -1.807 22.096 -27.600 1.00 0.00 C ATOM 586 CG ARG A 39 -1.271 23.517 -27.337 1.00 0.00 C ATOM 587 CD ARG A 39 -0.708 23.673 -25.919 1.00 0.00 C ATOM 588 NE ARG A 39 -1.712 23.394 -24.876 1.00 0.00 N ATOM 589 CZ ARG A 39 -1.458 23.296 -23.559 1.00 0.00 C ATOM 590 NH1 ARG A 39 -0.228 23.448 -23.085 1.00 0.00 N ATOM 591 NH2 ARG A 39 -2.445 23.061 -22.713 1.00 0.00 N ATOM 0 H ARG A 39 0.140 21.832 -29.139 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.275 21.043 -26.460 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -2.212 22.055 -28.611 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.634 21.901 -26.917 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.491 23.749 -28.063 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.073 24.239 -27.489 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.139 22.999 -25.792 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -0.330 24.687 -25.792 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.678 23.265 -25.178 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.544 23.643 -23.723 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.054 23.370 -22.083 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -3.399 22.954 -23.059 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.253 22.986 -21.714 1.00 0.00 H new ATOM 605 N MET A 40 -1.722 19.028 -26.350 1.00 0.00 N ATOM 606 CA MET A 40 -2.423 17.744 -26.207 1.00 0.00 C ATOM 607 C MET A 40 -3.469 17.853 -25.087 1.00 0.00 C ATOM 608 O MET A 40 -3.381 18.743 -24.225 1.00 0.00 O ATOM 609 CB MET A 40 -1.412 16.593 -25.912 1.00 0.00 C ATOM 610 CG MET A 40 -0.574 16.773 -24.630 1.00 0.00 C ATOM 611 SD MET A 40 0.512 15.366 -24.282 1.00 0.00 S ATOM 612 CE MET A 40 1.534 15.302 -25.751 1.00 0.00 C ATOM 0 H MET A 40 -1.462 19.447 -25.457 1.00 0.00 H new ATOM 0 HA MET A 40 -2.929 17.508 -27.143 1.00 0.00 H new ATOM 0 HB2 MET A 40 -1.963 15.656 -25.839 1.00 0.00 H new ATOM 0 HB3 MET A 40 -0.734 16.499 -26.761 1.00 0.00 H new ATOM 0 HG2 MET A 40 0.030 17.675 -24.723 1.00 0.00 H new ATOM 0 HG3 MET A 40 -1.244 16.924 -23.784 1.00 0.00 H new ATOM 0 HE1 MET A 40 2.403 14.671 -25.563 1.00 0.00 H new ATOM 0 HE2 MET A 40 0.957 14.887 -26.578 1.00 0.00 H new ATOM 0 HE3 MET A 40 1.865 16.308 -26.008 1.00 0.00 H new ATOM 622 N ASP A 41 -4.454 16.946 -25.118 1.00 0.00 N ATOM 623 CA ASP A 41 -5.504 16.850 -24.085 1.00 0.00 C ATOM 624 C ASP A 41 -4.926 16.292 -22.783 1.00 0.00 C ATOM 625 O ASP A 41 -3.876 15.652 -22.799 1.00 0.00 O ATOM 626 CB ASP A 41 -6.666 15.944 -24.580 1.00 0.00 C ATOM 627 CG ASP A 41 -7.397 16.541 -25.790 1.00 0.00 C ATOM 628 OD1 ASP A 41 -6.982 16.287 -26.944 1.00 0.00 O ATOM 629 OD2 ASP A 41 -8.380 17.284 -25.596 1.00 0.00 O ATOM 0 H ASP A 41 -4.549 16.254 -25.861 1.00 0.00 H new ATOM 0 HA ASP A 41 -5.891 17.851 -23.895 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -6.271 14.963 -24.845 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -7.377 15.793 -23.768 1.00 0.00 H new ATOM 634 N ASN A 42 -5.644 16.512 -21.666 1.00 0.00 N ATOM 635 CA ASN A 42 -5.241 16.010 -20.328 1.00 0.00 C ATOM 636 C ASN A 42 -5.195 14.473 -20.293 1.00 0.00 C ATOM 637 O ASN A 42 -4.470 13.892 -19.491 1.00 0.00 O ATOM 638 CB ASN A 42 -6.197 16.532 -19.229 1.00 0.00 C ATOM 639 CG ASN A 42 -6.199 18.061 -19.093 1.00 0.00 C ATOM 640 OD1 ASN A 42 -5.243 18.739 -19.468 1.00 0.00 O ATOM 641 ND2 ASN A 42 -7.258 18.616 -18.524 1.00 0.00 N ATOM 0 H ASN A 42 -6.517 17.040 -21.659 1.00 0.00 H new ATOM 0 HA ASN A 42 -4.238 16.388 -20.132 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -7.210 16.194 -19.449 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.914 16.091 -18.273 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.293 19.626 -18.388 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -8.038 18.033 -18.221 1.00 0.00 H new ATOM 648 N ASN A 43 -5.992 13.842 -21.176 1.00 0.00 N ATOM 649 CA ASN A 43 -5.998 12.383 -21.372 1.00 0.00 C ATOM 650 C ASN A 43 -4.633 11.935 -21.934 1.00 0.00 C ATOM 651 O ASN A 43 -3.944 11.100 -21.345 1.00 0.00 O ATOM 652 CB ASN A 43 -7.134 11.960 -22.356 1.00 0.00 C ATOM 653 CG ASN A 43 -8.538 12.432 -21.949 1.00 0.00 C ATOM 654 OD1 ASN A 43 -8.713 13.505 -21.370 1.00 0.00 O ATOM 655 ND2 ASN A 43 -9.555 11.641 -22.258 1.00 0.00 N ATOM 0 H ASN A 43 -6.653 14.335 -21.776 1.00 0.00 H new ATOM 0 HA ASN A 43 -6.178 11.903 -20.410 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -6.905 12.354 -23.346 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -7.140 10.873 -22.439 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -10.507 11.916 -22.016 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -9.386 10.757 -22.738 1.00 0.00 H new ATOM 662 N ALA A 44 -4.246 12.569 -23.058 1.00 0.00 N ATOM 663 CA ALA A 44 -2.995 12.267 -23.780 1.00 0.00 C ATOM 664 C ALA A 44 -1.758 12.620 -22.933 1.00 0.00 C ATOM 665 O ALA A 44 -0.746 11.921 -22.985 1.00 0.00 O ATOM 666 CB ALA A 44 -2.975 13.022 -25.120 1.00 0.00 C ATOM 0 H ALA A 44 -4.796 13.310 -23.493 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.958 11.195 -23.975 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -2.050 12.797 -25.651 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -3.826 12.711 -25.726 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.035 14.094 -24.934 1.00 0.00 H new ATOM 672 N ALA A 45 -1.887 13.688 -22.131 1.00 0.00 N ATOM 673 CA ALA A 45 -0.811 14.215 -21.282 1.00 0.00 C ATOM 674 C ALA A 45 -0.627 13.369 -20.016 1.00 0.00 C ATOM 675 O ALA A 45 0.472 13.306 -19.480 1.00 0.00 O ATOM 676 CB ALA A 45 -1.103 15.673 -20.919 1.00 0.00 C ATOM 0 H ALA A 45 -2.756 14.217 -22.054 1.00 0.00 H new ATOM 0 HA ALA A 45 0.122 14.166 -21.844 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.301 16.059 -20.289 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.168 16.269 -21.830 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -2.048 15.731 -20.380 1.00 0.00 H new ATOM 682 N ALA A 46 -1.720 12.742 -19.537 1.00 0.00 N ATOM 683 CA ALA A 46 -1.674 11.824 -18.382 1.00 0.00 C ATOM 684 C ALA A 46 -0.944 10.530 -18.753 1.00 0.00 C ATOM 685 O ALA A 46 -0.088 10.055 -18.000 1.00 0.00 O ATOM 686 CB ALA A 46 -3.090 11.527 -17.865 1.00 0.00 C ATOM 0 H ALA A 46 -2.652 12.856 -19.936 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.119 12.310 -17.579 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.032 10.849 -17.014 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.567 12.457 -17.556 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.677 11.064 -18.658 1.00 0.00 H new ATOM 692 N ILE A 47 -1.288 9.983 -19.938 1.00 0.00 N ATOM 693 CA ILE A 47 -0.626 8.789 -20.494 1.00 0.00 C ATOM 694 C ILE A 47 0.862 9.088 -20.716 1.00 0.00 C ATOM 695 O ILE A 47 1.727 8.351 -20.233 1.00 0.00 O ATOM 696 CB ILE A 47 -1.287 8.332 -21.858 1.00 0.00 C ATOM 697 CG1 ILE A 47 -2.809 8.008 -21.668 1.00 0.00 C ATOM 698 CG2 ILE A 47 -0.532 7.125 -22.482 1.00 0.00 C ATOM 699 CD1 ILE A 47 -3.114 6.882 -20.689 1.00 0.00 C ATOM 0 H ILE A 47 -2.029 10.356 -20.532 1.00 0.00 H new ATOM 0 HA ILE A 47 -0.744 7.975 -19.779 1.00 0.00 H new ATOM 0 HB ILE A 47 -1.206 9.165 -22.556 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -3.317 8.911 -21.329 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -3.233 7.749 -22.638 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.014 6.839 -23.417 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.503 7.405 -22.678 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.555 6.284 -21.789 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.192 6.735 -20.628 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -2.642 5.962 -21.034 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.727 7.142 -19.704 1.00 0.00 H new ATOM 711 N LYS A 48 1.139 10.223 -21.391 1.00 0.00 N ATOM 712 CA LYS A 48 2.503 10.628 -21.745 1.00 0.00 C ATOM 713 C LYS A 48 3.316 10.987 -20.481 1.00 0.00 C ATOM 714 O LYS A 48 4.519 10.837 -20.485 1.00 0.00 O ATOM 715 CB LYS A 48 2.476 11.799 -22.768 1.00 0.00 C ATOM 716 CG LYS A 48 3.837 12.133 -23.437 1.00 0.00 C ATOM 717 CD LYS A 48 4.467 10.908 -24.154 1.00 0.00 C ATOM 718 CE LYS A 48 5.732 11.258 -24.959 1.00 0.00 C ATOM 719 NZ LYS A 48 5.443 12.168 -26.099 1.00 0.00 N ATOM 0 H LYS A 48 0.422 10.878 -21.702 1.00 0.00 H new ATOM 0 HA LYS A 48 3.004 9.786 -22.222 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.756 11.559 -23.550 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.111 12.692 -22.262 1.00 0.00 H new ATOM 0 HG2 LYS A 48 3.695 12.938 -24.158 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.529 12.502 -22.680 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.715 10.149 -23.412 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.728 10.468 -24.824 1.00 0.00 H new ATOM 0 HE2 LYS A 48 6.462 11.727 -24.299 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.186 10.341 -25.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 6.289 12.253 -26.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.658 11.782 -26.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.180 13.106 -25.736 1.00 0.00 H new ATOM 733 N ALA A 49 2.634 11.415 -19.395 1.00 0.00 N ATOM 734 CA ALA A 49 3.279 11.673 -18.083 1.00 0.00 C ATOM 735 C ALA A 49 3.868 10.375 -17.502 1.00 0.00 C ATOM 736 O ALA A 49 5.000 10.362 -17.002 1.00 0.00 O ATOM 737 CB ALA A 49 2.281 12.295 -17.092 1.00 0.00 C ATOM 0 H ALA A 49 1.629 11.591 -19.400 1.00 0.00 H new ATOM 0 HA ALA A 49 4.091 12.383 -18.243 1.00 0.00 H new ATOM 0 HB1 ALA A 49 2.778 12.474 -16.139 1.00 0.00 H new ATOM 0 HB2 ALA A 49 1.912 13.239 -17.492 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.444 11.613 -16.942 1.00 0.00 H new ATOM 743 N LEU A 50 3.079 9.290 -17.603 1.00 0.00 N ATOM 744 CA LEU A 50 3.503 7.936 -17.188 1.00 0.00 C ATOM 745 C LEU A 50 4.655 7.427 -18.077 1.00 0.00 C ATOM 746 O LEU A 50 5.581 6.786 -17.575 1.00 0.00 O ATOM 747 CB LEU A 50 2.300 6.933 -17.220 1.00 0.00 C ATOM 748 CG LEU A 50 1.409 6.860 -15.937 1.00 0.00 C ATOM 749 CD1 LEU A 50 2.198 6.302 -14.737 1.00 0.00 C ATOM 750 CD2 LEU A 50 0.778 8.221 -15.598 1.00 0.00 C ATOM 0 H LEU A 50 2.130 9.325 -17.974 1.00 0.00 H new ATOM 0 HA LEU A 50 3.863 8.000 -16.161 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.661 7.196 -18.063 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.694 5.936 -17.417 1.00 0.00 H new ATOM 0 HG LEU A 50 0.594 6.169 -16.154 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.550 6.264 -13.861 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.552 5.298 -14.970 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.051 6.949 -14.530 1.00 0.00 H new ATOM 0 HD21 LEU A 50 0.167 8.125 -14.700 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.566 8.954 -15.425 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.153 8.549 -16.429 1.00 0.00 H new ATOM 762 N GLU A 51 4.584 7.722 -19.391 1.00 0.00 N ATOM 763 CA GLU A 51 5.612 7.296 -20.360 1.00 0.00 C ATOM 764 C GLU A 51 6.937 8.021 -20.094 1.00 0.00 C ATOM 765 O GLU A 51 7.996 7.402 -20.090 1.00 0.00 O ATOM 766 CB GLU A 51 5.150 7.531 -21.820 1.00 0.00 C ATOM 767 CG GLU A 51 3.789 6.888 -22.178 1.00 0.00 C ATOM 768 CD GLU A 51 3.656 5.422 -21.720 1.00 0.00 C ATOM 769 OE1 GLU A 51 4.332 4.541 -22.298 1.00 0.00 O ATOM 770 OE2 GLU A 51 2.886 5.139 -20.770 1.00 0.00 O ATOM 0 H GLU A 51 3.821 8.256 -19.806 1.00 0.00 H new ATOM 0 HA GLU A 51 5.766 6.225 -20.228 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.088 8.604 -21.999 1.00 0.00 H new ATOM 0 HB3 GLU A 51 5.911 7.139 -22.495 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.990 7.475 -21.725 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.647 6.936 -23.258 1.00 0.00 H new ATOM 777 N LEU A 52 6.844 9.333 -19.835 1.00 0.00 N ATOM 778 CA LEU A 52 8.010 10.186 -19.562 1.00 0.00 C ATOM 779 C LEU A 52 8.628 9.856 -18.199 1.00 0.00 C ATOM 780 O LEU A 52 9.813 10.090 -17.990 1.00 0.00 O ATOM 781 CB LEU A 52 7.640 11.686 -19.638 1.00 0.00 C ATOM 782 CG LEU A 52 7.184 12.220 -21.028 1.00 0.00 C ATOM 783 CD1 LEU A 52 6.874 13.731 -20.961 1.00 0.00 C ATOM 784 CD2 LEU A 52 8.213 11.895 -22.129 1.00 0.00 C ATOM 0 H LEU A 52 5.956 9.834 -19.809 1.00 0.00 H new ATOM 0 HA LEU A 52 8.752 9.981 -20.334 1.00 0.00 H new ATOM 0 HB2 LEU A 52 6.842 11.877 -18.921 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.504 12.267 -19.316 1.00 0.00 H new ATOM 0 HG LEU A 52 6.262 11.704 -21.297 1.00 0.00 H new ATOM 0 HD11 LEU A 52 6.558 14.081 -21.943 1.00 0.00 H new ATOM 0 HD12 LEU A 52 6.077 13.907 -20.239 1.00 0.00 H new ATOM 0 HD13 LEU A 52 7.768 14.273 -20.653 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.859 12.284 -23.084 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.169 12.356 -21.881 1.00 0.00 H new ATOM 0 HD23 LEU A 52 8.339 10.815 -22.201 1.00 0.00 H new ATOM 796 N TYR A 53 7.811 9.323 -17.278 1.00 0.00 N ATOM 797 CA TYR A 53 8.300 8.885 -15.967 1.00 0.00 C ATOM 798 C TYR A 53 9.052 7.537 -16.084 1.00 0.00 C ATOM 799 O TYR A 53 10.151 7.395 -15.537 1.00 0.00 O ATOM 800 CB TYR A 53 7.140 8.797 -14.936 1.00 0.00 C ATOM 801 CG TYR A 53 7.591 8.327 -13.538 1.00 0.00 C ATOM 802 CD1 TYR A 53 8.710 8.894 -12.918 1.00 0.00 C ATOM 803 CD2 TYR A 53 6.926 7.304 -12.863 1.00 0.00 C ATOM 804 CE1 TYR A 53 9.144 8.453 -11.691 1.00 0.00 C ATOM 805 CE2 TYR A 53 7.354 6.872 -11.625 1.00 0.00 C ATOM 806 CZ TYR A 53 8.466 7.447 -11.048 1.00 0.00 C ATOM 807 OH TYR A 53 8.917 6.995 -9.831 1.00 0.00 O ATOM 0 H TYR A 53 6.810 9.186 -17.419 1.00 0.00 H new ATOM 0 HA TYR A 53 9.006 9.632 -15.603 1.00 0.00 H new ATOM 0 HB2 TYR A 53 6.669 9.776 -14.847 1.00 0.00 H new ATOM 0 HB3 TYR A 53 6.381 8.112 -15.313 1.00 0.00 H new ATOM 0 HD1 TYR A 53 9.242 9.693 -13.413 1.00 0.00 H new ATOM 0 HD2 TYR A 53 6.062 6.842 -13.317 1.00 0.00 H new ATOM 0 HE1 TYR A 53 10.016 8.897 -11.234 1.00 0.00 H new ATOM 0 HE2 TYR A 53 6.820 6.087 -11.110 1.00 0.00 H new ATOM 0 HH TYR A 53 8.327 6.282 -9.508 1.00 0.00 H new ATOM 817 N LYS A 54 8.470 6.568 -16.825 1.00 0.00 N ATOM 818 CA LYS A 54 9.033 5.198 -16.923 1.00 0.00 C ATOM 819 C LYS A 54 10.328 5.163 -17.757 1.00 0.00 C ATOM 820 O LYS A 54 11.177 4.289 -17.560 1.00 0.00 O ATOM 821 CB LYS A 54 7.994 4.196 -17.495 1.00 0.00 C ATOM 822 CG LYS A 54 7.617 4.396 -18.978 1.00 0.00 C ATOM 823 CD LYS A 54 6.600 3.354 -19.518 1.00 0.00 C ATOM 824 CE LYS A 54 5.185 3.463 -18.899 1.00 0.00 C ATOM 825 NZ LYS A 54 5.113 3.015 -17.485 1.00 0.00 N ATOM 0 H LYS A 54 7.614 6.706 -17.363 1.00 0.00 H new ATOM 0 HA LYS A 54 9.283 4.891 -15.907 1.00 0.00 H new ATOM 0 HB2 LYS A 54 8.385 3.186 -17.372 1.00 0.00 H new ATOM 0 HB3 LYS A 54 7.086 4.262 -16.896 1.00 0.00 H new ATOM 0 HG2 LYS A 54 7.200 5.395 -19.104 1.00 0.00 H new ATOM 0 HG3 LYS A 54 8.523 4.350 -19.582 1.00 0.00 H new ATOM 0 HD2 LYS A 54 6.520 3.468 -20.599 1.00 0.00 H new ATOM 0 HD3 LYS A 54 6.989 2.353 -19.331 1.00 0.00 H new ATOM 0 HE2 LYS A 54 4.851 4.499 -18.960 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.491 2.869 -19.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 4.276 2.411 -17.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 5.970 2.476 -17.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 5.042 3.844 -16.861 1.00 0.00 H new ATOM 839 N ILE A 55 10.459 6.108 -18.703 1.00 0.00 N ATOM 840 CA ILE A 55 11.694 6.275 -19.497 1.00 0.00 C ATOM 841 C ILE A 55 12.657 7.240 -18.782 1.00 0.00 C ATOM 842 O ILE A 55 13.861 7.225 -19.053 1.00 0.00 O ATOM 843 CB ILE A 55 11.398 6.791 -20.963 1.00 0.00 C ATOM 844 CG1 ILE A 55 10.881 8.271 -20.977 1.00 0.00 C ATOM 845 CG2 ILE A 55 10.406 5.838 -21.684 1.00 0.00 C ATOM 846 CD1 ILE A 55 10.524 8.815 -22.354 1.00 0.00 C ATOM 0 H ILE A 55 9.722 6.772 -18.939 1.00 0.00 H new ATOM 0 HA ILE A 55 12.159 5.293 -19.585 1.00 0.00 H new ATOM 0 HB ILE A 55 12.341 6.786 -21.510 1.00 0.00 H new ATOM 0 HG12 ILE A 55 10.001 8.339 -20.337 1.00 0.00 H new ATOM 0 HG13 ILE A 55 11.646 8.911 -20.537 1.00 0.00 H new ATOM 0 HG21 ILE A 55 10.213 6.208 -22.691 1.00 0.00 H new ATOM 0 HG22 ILE A 55 10.838 4.839 -21.741 1.00 0.00 H new ATOM 0 HG23 ILE A 55 9.470 5.798 -21.127 1.00 0.00 H new ATOM 0 HD11 ILE A 55 10.177 9.844 -22.260 1.00 0.00 H new ATOM 0 HD12 ILE A 55 11.404 8.786 -22.996 1.00 0.00 H new ATOM 0 HD13 ILE A 55 9.735 8.205 -22.793 1.00 0.00 H new ATOM 858 N ASN A 56 12.089 8.061 -17.868 1.00 0.00 N ATOM 859 CA ASN A 56 12.791 9.157 -17.180 1.00 0.00 C ATOM 860 C ASN A 56 13.380 10.141 -18.212 1.00 0.00 C ATOM 861 O ASN A 56 14.577 10.118 -18.525 1.00 0.00 O ATOM 862 CB ASN A 56 13.859 8.626 -16.178 1.00 0.00 C ATOM 863 CG ASN A 56 14.519 9.721 -15.322 1.00 0.00 C ATOM 864 OD1 ASN A 56 15.708 9.644 -15.014 1.00 0.00 O ATOM 865 ND2 ASN A 56 13.746 10.711 -14.874 1.00 0.00 N ATOM 0 H ASN A 56 11.112 7.974 -17.587 1.00 0.00 H new ATOM 0 HA ASN A 56 12.068 9.705 -16.576 1.00 0.00 H new ATOM 0 HB2 ASN A 56 13.390 7.897 -15.517 1.00 0.00 H new ATOM 0 HB3 ASN A 56 14.634 8.099 -16.735 1.00 0.00 H new ATOM 0 HD21 ASN A 56 14.138 11.427 -14.262 1.00 0.00 H new ATOM 0 HD22 ASN A 56 12.763 10.753 -15.144 1.00 0.00 H new ATOM 872 N ALA A 57 12.480 10.942 -18.796 1.00 0.00 N ATOM 873 CA ALA A 57 12.810 11.947 -19.807 1.00 0.00 C ATOM 874 C ALA A 57 13.363 13.229 -19.163 1.00 0.00 C ATOM 875 O ALA A 57 13.488 13.326 -17.933 1.00 0.00 O ATOM 876 CB ALA A 57 11.553 12.262 -20.642 1.00 0.00 C ATOM 0 H ALA A 57 11.485 10.907 -18.573 1.00 0.00 H new ATOM 0 HA ALA A 57 13.588 11.546 -20.456 1.00 0.00 H new ATOM 0 HB1 ALA A 57 11.795 13.011 -21.396 1.00 0.00 H new ATOM 0 HB2 ALA A 57 11.204 11.353 -21.132 1.00 0.00 H new ATOM 0 HB3 ALA A 57 10.769 12.646 -19.989 1.00 0.00 H new ATOM 882 N LYS A 58 13.703 14.202 -20.021 1.00 0.00 N ATOM 883 CA LYS A 58 14.133 15.538 -19.593 1.00 0.00 C ATOM 884 C LYS A 58 12.948 16.287 -18.946 1.00 0.00 C ATOM 885 O LYS A 58 12.012 16.733 -19.618 1.00 0.00 O ATOM 886 CB LYS A 58 14.751 16.324 -20.787 1.00 0.00 C ATOM 887 CG LYS A 58 13.874 16.399 -22.058 1.00 0.00 C ATOM 888 CD LYS A 58 14.602 17.078 -23.247 1.00 0.00 C ATOM 889 CE LYS A 58 14.975 18.542 -22.951 1.00 0.00 C ATOM 890 NZ LYS A 58 15.808 19.128 -24.026 1.00 0.00 N ATOM 0 H LYS A 58 13.687 14.082 -21.034 1.00 0.00 H new ATOM 0 HA LYS A 58 14.915 15.445 -18.840 1.00 0.00 H new ATOM 0 HB2 LYS A 58 14.970 17.340 -20.457 1.00 0.00 H new ATOM 0 HB3 LYS A 58 15.703 15.862 -21.050 1.00 0.00 H new ATOM 0 HG2 LYS A 58 13.574 15.392 -22.348 1.00 0.00 H new ATOM 0 HG3 LYS A 58 12.961 16.951 -21.833 1.00 0.00 H new ATOM 0 HD2 LYS A 58 15.506 16.517 -23.484 1.00 0.00 H new ATOM 0 HD3 LYS A 58 13.963 17.040 -24.129 1.00 0.00 H new ATOM 0 HE2 LYS A 58 14.066 19.132 -22.834 1.00 0.00 H new ATOM 0 HE3 LYS A 58 15.513 18.595 -22.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 16.038 20.114 -23.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 16.687 18.581 -24.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 15.285 19.101 -24.924 1.00 0.00 H new ATOM 904 N LEU A 59 12.977 16.327 -17.615 1.00 0.00 N ATOM 905 CA LEU A 59 11.973 17.014 -16.800 1.00 0.00 C ATOM 906 C LEU A 59 12.329 18.509 -16.677 1.00 0.00 C ATOM 907 O LEU A 59 13.511 18.881 -16.645 1.00 0.00 O ATOM 908 CB LEU A 59 11.884 16.328 -15.408 1.00 0.00 C ATOM 909 CG LEU A 59 10.803 16.880 -14.426 1.00 0.00 C ATOM 910 CD1 LEU A 59 9.380 16.821 -15.024 1.00 0.00 C ATOM 911 CD2 LEU A 59 10.855 16.140 -13.074 1.00 0.00 C ATOM 0 H LEU A 59 13.708 15.877 -17.064 1.00 0.00 H new ATOM 0 HA LEU A 59 10.995 16.947 -17.277 1.00 0.00 H new ATOM 0 HB2 LEU A 59 11.693 15.266 -15.563 1.00 0.00 H new ATOM 0 HB3 LEU A 59 12.857 16.410 -14.925 1.00 0.00 H new ATOM 0 HG LEU A 59 11.038 17.931 -14.258 1.00 0.00 H new ATOM 0 HD11 LEU A 59 8.665 17.216 -14.302 1.00 0.00 H new ATOM 0 HD12 LEU A 59 9.343 17.418 -15.935 1.00 0.00 H new ATOM 0 HD13 LEU A 59 9.126 15.787 -15.257 1.00 0.00 H new ATOM 0 HD21 LEU A 59 10.092 16.544 -12.409 1.00 0.00 H new ATOM 0 HD22 LEU A 59 10.672 15.077 -13.234 1.00 0.00 H new ATOM 0 HD23 LEU A 59 11.838 16.275 -12.623 1.00 0.00 H new ATOM 923 N CYS A 60 11.297 19.362 -16.616 1.00 0.00 N ATOM 924 CA CYS A 60 11.442 20.827 -16.524 1.00 0.00 C ATOM 925 C CYS A 60 11.210 21.287 -15.072 1.00 0.00 C ATOM 926 O CYS A 60 10.701 22.383 -14.808 1.00 0.00 O ATOM 927 CB CYS A 60 10.457 21.494 -17.505 1.00 0.00 C ATOM 928 SG CYS A 60 10.708 23.277 -17.674 1.00 0.00 S ATOM 0 H CYS A 60 10.325 19.053 -16.629 1.00 0.00 H new ATOM 0 HA CYS A 60 12.453 21.125 -16.802 1.00 0.00 H new ATOM 0 HB2 CYS A 60 10.558 21.026 -18.484 1.00 0.00 H new ATOM 0 HB3 CYS A 60 9.438 21.309 -17.167 1.00 0.00 H new ATOM 933 N ASP A 61 11.641 20.430 -14.137 1.00 0.00 N ATOM 934 CA ASP A 61 11.510 20.623 -12.689 1.00 0.00 C ATOM 935 C ASP A 61 12.846 20.184 -12.055 1.00 0.00 C ATOM 936 O ASP A 61 13.338 19.092 -12.390 1.00 0.00 O ATOM 937 CB ASP A 61 10.299 19.790 -12.178 1.00 0.00 C ATOM 938 CG ASP A 61 10.085 19.847 -10.663 1.00 0.00 C ATOM 939 OD1 ASP A 61 9.692 20.915 -10.154 1.00 0.00 O ATOM 940 OD2 ASP A 61 10.302 18.826 -9.976 1.00 0.00 O ATOM 0 H ASP A 61 12.106 19.554 -14.377 1.00 0.00 H new ATOM 0 HA ASP A 61 11.317 21.661 -12.419 1.00 0.00 H new ATOM 0 HB2 ASP A 61 9.395 20.144 -12.674 1.00 0.00 H new ATOM 0 HB3 ASP A 61 10.438 18.750 -12.474 1.00 0.00 H new ATOM 945 N PRO A 62 13.464 21.006 -11.144 1.00 0.00 N ATOM 946 CA PRO A 62 14.894 20.866 -10.787 1.00 0.00 C ATOM 947 C PRO A 62 15.163 19.697 -9.804 1.00 0.00 C ATOM 948 O PRO A 62 14.741 19.739 -8.644 1.00 0.00 O ATOM 949 CB PRO A 62 15.249 22.246 -10.138 1.00 0.00 C ATOM 950 CG PRO A 62 14.009 23.096 -10.271 1.00 0.00 C ATOM 951 CD PRO A 62 12.853 22.133 -10.403 1.00 0.00 C ATOM 0 HA PRO A 62 15.504 20.626 -11.658 1.00 0.00 H new ATOM 0 HB2 PRO A 62 15.529 22.125 -9.092 1.00 0.00 H new ATOM 0 HB3 PRO A 62 16.096 22.709 -10.644 1.00 0.00 H new ATOM 0 HG2 PRO A 62 13.883 23.740 -9.400 1.00 0.00 H new ATOM 0 HG3 PRO A 62 14.075 23.748 -11.142 1.00 0.00 H new ATOM 0 HD2 PRO A 62 12.471 21.821 -9.431 1.00 0.00 H new ATOM 0 HD3 PRO A 62 12.018 22.573 -10.948 1.00 0.00 H new ATOM 959 N HIS A 63 15.861 18.662 -10.293 1.00 0.00 N ATOM 960 CA HIS A 63 16.337 17.525 -9.477 1.00 0.00 C ATOM 961 C HIS A 63 17.866 17.391 -9.673 1.00 0.00 C ATOM 962 O HIS A 63 18.297 16.846 -10.690 1.00 0.00 O ATOM 963 CB HIS A 63 15.603 16.205 -9.871 1.00 0.00 C ATOM 964 CG HIS A 63 14.124 16.204 -9.574 1.00 0.00 C ATOM 965 ND1 HIS A 63 13.590 15.724 -8.398 1.00 0.00 N ATOM 966 CD2 HIS A 63 13.071 16.645 -10.298 1.00 0.00 C ATOM 967 CE1 HIS A 63 12.282 15.870 -8.417 1.00 0.00 C ATOM 968 NE2 HIS A 63 11.940 16.428 -9.559 1.00 0.00 N ATOM 0 H HIS A 63 16.116 18.586 -11.278 1.00 0.00 H new ATOM 0 HA HIS A 63 16.116 17.709 -8.426 1.00 0.00 H new ATOM 0 HB2 HIS A 63 15.748 16.027 -10.937 1.00 0.00 H new ATOM 0 HB3 HIS A 63 16.068 15.373 -9.343 1.00 0.00 H new ATOM 0 HD2 HIS A 63 13.115 17.088 -11.282 1.00 0.00 H new ATOM 0 HE1 HIS A 63 11.603 15.581 -7.628 1.00 0.00 H new ATOM 0 HE2 HIS A 63 10.989 16.660 -9.846 1.00 0.00 H new ATOM 977 N PRO A 64 18.714 17.962 -8.748 1.00 0.00 N ATOM 978 CA PRO A 64 20.199 17.856 -8.832 1.00 0.00 C ATOM 979 C PRO A 64 20.683 16.379 -8.719 1.00 0.00 C ATOM 980 O PRO A 64 21.140 15.816 -9.735 1.00 0.00 O ATOM 981 CB PRO A 64 20.704 18.742 -7.645 1.00 0.00 C ATOM 982 CG PRO A 64 19.534 19.618 -7.302 1.00 0.00 C ATOM 983 CD PRO A 64 18.310 18.772 -7.567 1.00 0.00 C ATOM 984 OXT PRO A 64 20.545 15.781 -7.635 1.00 0.00 O ATOM 0 HA PRO A 64 20.591 18.192 -9.792 1.00 0.00 H new ATOM 0 HB2 PRO A 64 21.005 18.131 -6.794 1.00 0.00 H new ATOM 0 HB3 PRO A 64 21.572 19.335 -7.934 1.00 0.00 H new ATOM 0 HG2 PRO A 64 19.574 19.937 -6.260 1.00 0.00 H new ATOM 0 HG3 PRO A 64 19.527 20.521 -7.912 1.00 0.00 H new ATOM 0 HD2 PRO A 64 18.061 18.143 -6.712 1.00 0.00 H new ATOM 0 HD3 PRO A 64 17.434 19.385 -7.778 1.00 0.00 H new TER 992 PRO A 64 HETATM 993 ZN ZN A 65 9.281 24.411 -19.120 1.00 0.00 ZN