USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 383 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 62 LYS NZ :NH3+ -159:sc= 1.03 (180deg=-0.000656) USER MOD Set 1.2: A 64 HIS : no HE2:sc= 0.723 K(o=1.7,f=-11!) USER MOD Set 2.1: A 35 SER OG : rot 180:sc= 0.0601 USER MOD Set 2.2: A 49 LYS NZ :NH3+ 178:sc= 0.383 (180deg=-0.248) USER MOD Set 3.1: A 14 TYR OH : rot 12:sc= 1.25 USER MOD Set 3.2: A 29 ASN : amide:sc= 2 K(o=3.3,f=2) USER MOD Single : A 1 VAL N :NH3+ 180:sc= -0.421 (180deg=-0.421) USER MOD Single : A 5 TYR OH : rot -20:sc= 0.87 USER MOD Single : A 8 GLN : amide:sc= 1.04 K(o=1,f=-0.95) USER MOD Single : A 9 ASN : amide:sc= 0.467 K(o=0.47,f=-3.8!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.097 K(o=0.097,f=-7.3!) USER MOD Single : A 15 HIS : no HE2:sc= 0.239 K(o=0.24,f=-2.7!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.607 K(o=0.61,f=-5.6!) USER MOD Single : A 27 THR OG1 : rot 19:sc= 1.15 USER MOD Single : A 28 LYS NZ :NH3+ -146:sc= 1 (180deg=0.233) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot -108:sc= 0.116 USER MOD Single : A 42 HIS : no HE2:sc= 0.03 K(o=0.03,f=-5!) USER MOD Single : A 43 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.016) USER MOD Single : A 47 TYR OH : rot -59:sc= 1.09 USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -15.027 0.441 4.343 1.00 0.00 N ATOM 2 CA VAL A 1 -13.673 -0.047 4.147 1.00 0.00 C ATOM 3 C VAL A 1 -13.398 -0.130 2.643 1.00 0.00 C ATOM 4 O VAL A 1 -14.331 -0.020 1.846 1.00 0.00 O ATOM 5 CB VAL A 1 -13.468 -1.394 4.862 1.00 0.00 C ATOM 6 CG1 VAL A 1 -13.512 -1.202 6.383 1.00 0.00 C ATOM 7 CG2 VAL A 1 -14.507 -2.444 4.442 1.00 0.00 C ATOM 0 H1 VAL A 1 -15.230 0.503 5.361 1.00 0.00 H new ATOM 0 H2 VAL A 1 -15.122 1.383 3.913 1.00 0.00 H new ATOM 0 H3 VAL A 1 -15.700 -0.213 3.895 1.00 0.00 H new ATOM 0 HA VAL A 1 -12.954 0.642 4.591 1.00 0.00 H new ATOM 0 HB VAL A 1 -12.487 -1.765 4.565 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -13.366 -2.163 6.875 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -12.722 -0.515 6.686 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -14.480 -0.791 6.670 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -14.318 -3.376 4.975 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -15.507 -2.084 4.684 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -14.434 -2.619 3.369 1.00 0.00 H new ATOM 17 N ARG A 2 -12.129 -0.280 2.259 1.00 0.00 N ATOM 18 CA ARG A 2 -11.677 -0.238 0.873 1.00 0.00 C ATOM 19 C ARG A 2 -10.596 -1.303 0.661 1.00 0.00 C ATOM 20 O ARG A 2 -10.100 -1.853 1.643 1.00 0.00 O ATOM 21 CB ARG A 2 -11.125 1.174 0.596 1.00 0.00 C ATOM 22 CG ARG A 2 -9.646 1.282 1.002 1.00 0.00 C ATOM 23 CD ARG A 2 -9.202 2.581 1.657 1.00 0.00 C ATOM 24 NE ARG A 2 -9.709 3.803 1.009 1.00 0.00 N ATOM 25 CZ ARG A 2 -9.182 5.012 1.251 1.00 0.00 C ATOM 26 NH1 ARG A 2 -7.989 5.110 1.840 1.00 0.00 N ATOM 27 NH2 ARG A 2 -9.881 6.111 0.983 1.00 0.00 N ATOM 0 H ARG A 2 -11.370 -0.438 2.922 1.00 0.00 H new ATOM 0 HA ARG A 2 -12.497 -0.447 0.186 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.232 1.408 -0.463 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -11.711 1.911 1.146 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -9.422 0.464 1.687 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.038 1.127 0.111 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.527 2.577 2.698 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -8.113 2.615 1.663 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.487 3.727 0.354 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.480 4.267 2.105 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.586 6.028 2.025 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -10.820 6.035 0.592 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.478 7.030 1.168 1.00 0.00 H new ATOM 38 N ASP A 3 -10.120 -1.453 -0.578 1.00 0.00 N ATOM 39 CA ASP A 3 -8.818 -2.048 -0.861 1.00 0.00 C ATOM 40 C ASP A 3 -8.026 -0.979 -1.614 1.00 0.00 C ATOM 41 O ASP A 3 -8.570 -0.366 -2.535 1.00 0.00 O ATOM 42 CB ASP A 3 -8.947 -3.332 -1.699 1.00 0.00 C ATOM 43 CG ASP A 3 -9.721 -4.468 -1.037 1.00 0.00 C ATOM 44 OD1 ASP A 3 -10.006 -4.373 0.177 1.00 0.00 O ATOM 45 OD2 ASP A 3 -9.949 -5.465 -1.755 1.00 0.00 O ATOM 0 H ASP A 3 -10.630 -1.164 -1.412 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.318 -2.346 0.060 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.434 -3.083 -2.642 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.946 -3.690 -1.942 1.00 0.00 H new ATOM 49 N ALA A 4 -6.781 -0.698 -1.219 1.00 0.00 N ATOM 50 CA ALA A 4 -6.032 0.451 -1.717 1.00 0.00 C ATOM 51 C ALA A 4 -4.531 0.235 -1.569 1.00 0.00 C ATOM 52 O ALA A 4 -4.090 -0.676 -0.871 1.00 0.00 O ATOM 53 CB ALA A 4 -6.457 1.721 -0.974 1.00 0.00 C ATOM 0 H ALA A 4 -6.267 -1.264 -0.544 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.255 0.566 -2.778 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.891 2.572 -1.354 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.522 1.895 -1.130 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.261 1.602 0.092 1.00 0.00 H new ATOM 59 N TYR A 5 -3.741 1.098 -2.212 1.00 0.00 N ATOM 60 CA TYR A 5 -2.296 1.084 -2.083 1.00 0.00 C ATOM 61 C TYR A 5 -1.954 1.845 -0.812 1.00 0.00 C ATOM 62 O TYR A 5 -2.226 3.041 -0.744 1.00 0.00 O ATOM 63 CB TYR A 5 -1.652 1.737 -3.304 1.00 0.00 C ATOM 64 CG TYR A 5 -1.713 0.909 -4.570 1.00 0.00 C ATOM 65 CD1 TYR A 5 -0.788 -0.132 -4.767 1.00 0.00 C ATOM 66 CD2 TYR A 5 -2.576 1.274 -5.620 1.00 0.00 C ATOM 67 CE1 TYR A 5 -0.557 -0.628 -6.060 1.00 0.00 C ATOM 68 CE2 TYR A 5 -2.356 0.764 -6.910 1.00 0.00 C ATOM 69 CZ TYR A 5 -1.271 -0.097 -7.145 1.00 0.00 C ATOM 70 OH TYR A 5 -0.820 -0.278 -8.417 1.00 0.00 O ATOM 0 H TYR A 5 -4.093 1.824 -2.836 1.00 0.00 H new ATOM 0 HA TYR A 5 -1.916 0.064 -2.026 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.141 2.694 -3.488 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.608 1.951 -3.076 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.256 -0.549 -3.925 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.403 1.943 -5.435 1.00 0.00 H new ATOM 0 HE1 TYR A 5 0.166 -1.414 -6.219 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.019 1.033 -7.719 1.00 0.00 H new ATOM 0 HH TYR A 5 0.135 -0.499 -8.397 1.00 0.00 H new ATOM 79 N ILE A 6 -1.412 1.170 0.202 1.00 0.00 N ATOM 80 CA ILE A 6 -1.159 1.828 1.475 1.00 0.00 C ATOM 81 C ILE A 6 -0.075 2.894 1.328 1.00 0.00 C ATOM 82 O ILE A 6 0.803 2.782 0.470 1.00 0.00 O ATOM 83 CB ILE A 6 -0.831 0.785 2.552 1.00 0.00 C ATOM 84 CG1 ILE A 6 -0.906 1.406 3.954 1.00 0.00 C ATOM 85 CG2 ILE A 6 0.527 0.100 2.319 1.00 0.00 C ATOM 86 CD1 ILE A 6 -1.055 0.325 5.023 1.00 0.00 C ATOM 0 H ILE A 6 -1.145 0.186 0.165 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.060 2.349 1.799 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.588 0.005 2.479 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.006 1.991 4.146 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.750 2.094 4.007 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.708 -0.628 3.110 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.518 -0.407 1.354 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.319 0.849 2.327 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.106 0.791 6.007 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.968 -0.242 4.842 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.197 -0.346 4.983 1.00 0.00 H new ATOM 97 N ALA A 7 -0.135 3.924 2.175 1.00 0.00 N ATOM 98 CA ALA A 7 0.870 4.969 2.221 1.00 0.00 C ATOM 99 C ALA A 7 1.100 5.421 3.659 1.00 0.00 C ATOM 100 O ALA A 7 0.284 5.151 4.538 1.00 0.00 O ATOM 101 CB ALA A 7 0.437 6.140 1.340 1.00 0.00 C ATOM 0 H ALA A 7 -0.890 4.050 2.849 1.00 0.00 H new ATOM 0 HA ALA A 7 1.813 4.578 1.839 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.194 6.923 1.377 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.319 5.798 0.312 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.512 6.536 1.702 1.00 0.00 H new ATOM 107 N GLN A 8 2.221 6.110 3.874 1.00 0.00 N ATOM 108 CA GLN A 8 2.661 6.667 5.142 1.00 0.00 C ATOM 109 C GLN A 8 3.230 8.067 4.889 1.00 0.00 C ATOM 110 O GLN A 8 3.393 8.474 3.736 1.00 0.00 O ATOM 111 CB GLN A 8 3.713 5.740 5.776 1.00 0.00 C ATOM 112 CG GLN A 8 4.794 5.331 4.764 1.00 0.00 C ATOM 113 CD GLN A 8 6.031 4.709 5.398 1.00 0.00 C ATOM 114 OE1 GLN A 8 6.140 4.594 6.614 1.00 0.00 O ATOM 115 NE2 GLN A 8 6.989 4.311 4.568 1.00 0.00 N ATOM 0 H GLN A 8 2.881 6.302 3.120 1.00 0.00 H new ATOM 0 HA GLN A 8 1.825 6.747 5.837 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.179 6.244 6.623 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.224 4.848 6.166 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.365 4.622 4.056 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.094 6.210 4.193 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.869 4.420 3.561 1.00 0.00 H new ATOM 0 HE22 GLN A 8 7.844 3.896 4.938 1.00 0.00 H new ATOM 122 N ASN A 9 3.524 8.790 5.974 1.00 0.00 N ATOM 123 CA ASN A 9 4.122 10.123 6.005 1.00 0.00 C ATOM 124 C ASN A 9 5.238 10.273 4.961 1.00 0.00 C ATOM 125 O ASN A 9 6.313 9.711 5.154 1.00 0.00 O ATOM 126 CB ASN A 9 4.700 10.386 7.406 1.00 0.00 C ATOM 127 CG ASN A 9 3.623 10.344 8.485 1.00 0.00 C ATOM 128 OD1 ASN A 9 2.969 9.320 8.661 1.00 0.00 O ATOM 129 ND2 ASN A 9 3.414 11.442 9.206 1.00 0.00 N ATOM 0 H ASN A 9 3.338 8.435 6.912 1.00 0.00 H new ATOM 0 HA ASN A 9 3.342 10.847 5.769 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.465 9.642 7.628 1.00 0.00 H new ATOM 0 HB3 ASN A 9 5.189 11.360 7.420 1.00 0.00 H new ATOM 0 HD21 ASN A 9 2.694 11.448 9.929 1.00 0.00 H new ATOM 0 HD22 ASN A 9 3.974 12.278 9.036 1.00 0.00 H new ATOM 135 N TYR A 10 5.065 11.025 3.868 1.00 0.00 N ATOM 136 CA TYR A 10 3.858 11.651 3.355 1.00 0.00 C ATOM 137 C TYR A 10 3.633 11.126 1.941 1.00 0.00 C ATOM 138 O TYR A 10 4.405 11.432 1.035 1.00 0.00 O ATOM 139 CB TYR A 10 4.001 13.182 3.363 1.00 0.00 C ATOM 140 CG TYR A 10 2.879 13.878 4.104 1.00 0.00 C ATOM 141 CD1 TYR A 10 2.957 14.046 5.500 1.00 0.00 C ATOM 142 CD2 TYR A 10 1.703 14.238 3.420 1.00 0.00 C ATOM 143 CE1 TYR A 10 1.866 14.584 6.205 1.00 0.00 C ATOM 144 CE2 TYR A 10 0.617 14.779 4.126 1.00 0.00 C ATOM 145 CZ TYR A 10 0.697 14.952 5.517 1.00 0.00 C ATOM 146 OH TYR A 10 -0.369 15.463 6.195 1.00 0.00 O ATOM 0 H TYR A 10 5.859 11.227 3.261 1.00 0.00 H new ATOM 0 HA TYR A 10 3.001 11.407 3.983 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.953 13.450 3.822 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.029 13.544 2.335 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.855 13.762 6.029 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.636 14.098 2.351 1.00 0.00 H new ATOM 0 HE1 TYR A 10 1.926 14.715 7.275 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.282 15.063 3.598 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.092 15.664 5.565 1.00 0.00 H new ATOM 155 N ASN A 11 2.576 10.328 1.784 1.00 0.00 N ATOM 156 CA ASN A 11 2.154 9.668 0.558 1.00 0.00 C ATOM 157 C ASN A 11 3.137 8.595 0.104 1.00 0.00 C ATOM 158 O ASN A 11 3.092 8.197 -1.055 1.00 0.00 O ATOM 159 CB ASN A 11 1.948 10.660 -0.599 1.00 0.00 C ATOM 160 CG ASN A 11 0.909 10.133 -1.591 1.00 0.00 C ATOM 161 OD1 ASN A 11 -0.063 9.482 -1.233 1.00 0.00 O ATOM 162 ND2 ASN A 11 1.103 10.390 -2.875 1.00 0.00 N ATOM 0 H ASN A 11 1.954 10.115 2.564 1.00 0.00 H new ATOM 0 HA ASN A 11 1.202 9.199 0.805 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.624 11.623 -0.204 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.895 10.828 -1.112 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.441 10.045 -3.570 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.915 10.933 -3.169 1.00 0.00 H new ATOM 168 N CYS A 12 4.059 8.153 0.959 1.00 0.00 N ATOM 169 CA CYS A 12 5.151 7.301 0.518 1.00 0.00 C ATOM 170 C CYS A 12 4.784 5.855 0.809 1.00 0.00 C ATOM 171 O CYS A 12 4.102 5.582 1.793 1.00 0.00 O ATOM 172 CB CYS A 12 6.450 7.713 1.211 1.00 0.00 C ATOM 173 SG CYS A 12 7.039 9.381 0.813 1.00 0.00 S ATOM 0 H CYS A 12 4.068 8.372 1.955 1.00 0.00 H new ATOM 0 HA CYS A 12 5.313 7.409 -0.554 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.306 7.643 2.289 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.228 6.997 0.946 1.00 0.00 H new ATOM 177 N VAL A 13 5.215 4.932 -0.051 1.00 0.00 N ATOM 178 CA VAL A 13 5.047 3.507 0.193 1.00 0.00 C ATOM 179 C VAL A 13 6.026 3.055 1.284 1.00 0.00 C ATOM 180 O VAL A 13 6.793 3.861 1.816 1.00 0.00 O ATOM 181 CB VAL A 13 5.217 2.715 -1.119 1.00 0.00 C ATOM 182 CG1 VAL A 13 4.163 3.139 -2.150 1.00 0.00 C ATOM 183 CG2 VAL A 13 6.618 2.857 -1.730 1.00 0.00 C ATOM 0 H VAL A 13 5.686 5.153 -0.928 1.00 0.00 H new ATOM 0 HA VAL A 13 4.037 3.307 0.552 1.00 0.00 H new ATOM 0 HB VAL A 13 5.080 1.666 -0.858 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.301 2.568 -3.068 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.167 2.949 -1.751 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.271 4.202 -2.365 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.674 2.277 -2.651 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.814 3.906 -1.950 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.362 2.489 -1.024 1.00 0.00 H new ATOM 193 N TYR A 14 6.016 1.758 1.596 1.00 0.00 N ATOM 194 CA TYR A 14 7.027 1.098 2.407 1.00 0.00 C ATOM 195 C TYR A 14 7.893 0.227 1.490 1.00 0.00 C ATOM 196 O TYR A 14 7.591 0.068 0.307 1.00 0.00 O ATOM 197 CB TYR A 14 6.341 0.243 3.474 1.00 0.00 C ATOM 198 CG TYR A 14 5.598 1.019 4.544 1.00 0.00 C ATOM 199 CD1 TYR A 14 4.243 1.350 4.357 1.00 0.00 C ATOM 200 CD2 TYR A 14 6.174 1.162 5.819 1.00 0.00 C ATOM 201 CE1 TYR A 14 3.421 1.591 5.472 1.00 0.00 C ATOM 202 CE2 TYR A 14 5.374 1.517 6.916 1.00 0.00 C ATOM 203 CZ TYR A 14 3.993 1.716 6.750 1.00 0.00 C ATOM 204 OH TYR A 14 3.206 1.796 7.860 1.00 0.00 O ATOM 0 H TYR A 14 5.282 1.125 1.280 1.00 0.00 H new ATOM 0 HA TYR A 14 7.658 1.833 2.907 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.638 -0.429 2.982 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.094 -0.380 3.957 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.835 1.419 3.359 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.233 0.998 5.954 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.352 1.680 5.347 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.821 1.638 7.891 1.00 0.00 H new ATOM 0 HH TYR A 14 2.284 1.563 7.625 1.00 0.00 H new ATOM 213 N HIS A 15 8.964 -0.351 2.040 1.00 0.00 N ATOM 214 CA HIS A 15 9.894 -1.186 1.295 1.00 0.00 C ATOM 215 C HIS A 15 9.243 -2.534 0.959 1.00 0.00 C ATOM 216 O HIS A 15 9.559 -3.554 1.576 1.00 0.00 O ATOM 217 CB HIS A 15 11.195 -1.335 2.099 1.00 0.00 C ATOM 218 CG HIS A 15 12.271 -2.117 1.384 1.00 0.00 C ATOM 219 ND1 HIS A 15 12.215 -3.455 1.071 1.00 0.00 N ATOM 220 CD2 HIS A 15 13.471 -1.638 0.928 1.00 0.00 C ATOM 221 CE1 HIS A 15 13.354 -3.776 0.435 1.00 0.00 C ATOM 222 NE2 HIS A 15 14.151 -2.701 0.325 1.00 0.00 N ATOM 0 H HIS A 15 9.207 -0.248 3.025 1.00 0.00 H new ATOM 0 HA HIS A 15 10.147 -0.718 0.344 1.00 0.00 H new ATOM 0 HB2 HIS A 15 11.579 -0.343 2.338 1.00 0.00 H new ATOM 0 HB3 HIS A 15 10.971 -1.826 3.046 1.00 0.00 H new ATOM 0 HD1 HIS A 15 11.446 -4.090 1.284 1.00 0.00 H new ATOM 0 HD2 HIS A 15 13.828 -0.623 1.018 1.00 0.00 H new ATOM 0 HE1 HIS A 15 13.595 -4.761 0.064 1.00 0.00 H new ATOM 229 N CYS A 16 8.356 -2.553 -0.039 1.00 0.00 N ATOM 230 CA CYS A 16 7.785 -3.789 -0.560 1.00 0.00 C ATOM 231 C CYS A 16 8.878 -4.724 -1.086 1.00 0.00 C ATOM 232 O CYS A 16 9.234 -4.696 -2.260 1.00 0.00 O ATOM 233 CB CYS A 16 6.711 -3.536 -1.622 1.00 0.00 C ATOM 234 SG CYS A 16 6.219 -5.081 -2.432 1.00 0.00 S ATOM 0 H CYS A 16 8.017 -1.712 -0.505 1.00 0.00 H new ATOM 0 HA CYS A 16 7.289 -4.284 0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.840 -3.071 -1.160 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.089 -2.836 -2.367 1.00 0.00 H new ATOM 238 N ALA A 17 9.397 -5.575 -0.201 1.00 0.00 N ATOM 239 CA ALA A 17 10.283 -6.666 -0.571 1.00 0.00 C ATOM 240 C ALA A 17 9.519 -7.715 -1.383 1.00 0.00 C ATOM 241 O ALA A 17 10.072 -8.315 -2.303 1.00 0.00 O ATOM 242 CB ALA A 17 10.888 -7.283 0.692 1.00 0.00 C ATOM 0 H ALA A 17 9.209 -5.522 0.800 1.00 0.00 H new ATOM 0 HA ALA A 17 11.092 -6.283 -1.194 1.00 0.00 H new ATOM 0 HB1 ALA A 17 11.553 -8.101 0.415 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.453 -6.524 1.233 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.090 -7.664 1.329 1.00 0.00 H new ATOM 248 N ARG A 18 8.252 -7.964 -1.029 1.00 0.00 N ATOM 249 CA ARG A 18 7.418 -8.954 -1.689 1.00 0.00 C ATOM 250 C ARG A 18 5.968 -8.774 -1.257 1.00 0.00 C ATOM 251 O ARG A 18 5.696 -8.128 -0.246 1.00 0.00 O ATOM 252 CB ARG A 18 7.892 -10.370 -1.301 1.00 0.00 C ATOM 253 CG ARG A 18 7.506 -11.474 -2.297 1.00 0.00 C ATOM 254 CD ARG A 18 7.909 -11.133 -3.740 1.00 0.00 C ATOM 255 NE ARG A 18 7.929 -12.327 -4.599 1.00 0.00 N ATOM 256 CZ ARG A 18 8.949 -13.198 -4.687 1.00 0.00 C ATOM 257 NH1 ARG A 18 10.027 -13.041 -3.912 1.00 0.00 N ATOM 258 NH2 ARG A 18 8.884 -14.222 -5.546 1.00 0.00 N ATOM 0 H ARG A 18 7.780 -7.475 -0.268 1.00 0.00 H new ATOM 0 HA ARG A 18 7.495 -8.825 -2.769 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.977 -10.359 -1.195 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.479 -10.621 -0.324 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.983 -12.408 -2.001 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.429 -11.638 -2.253 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.211 -10.403 -4.149 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.895 -10.668 -3.742 1.00 0.00 H new ATOM 0 HE ARG A 18 7.105 -12.508 -5.172 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.074 -12.262 -3.256 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.802 -13.701 -3.977 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.060 -14.342 -6.135 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.659 -14.882 -5.612 1.00 0.00 H new ATOM 269 N ASP A 19 5.055 -9.425 -1.976 1.00 0.00 N ATOM 270 CA ASP A 19 3.664 -9.615 -1.601 1.00 0.00 C ATOM 271 C ASP A 19 3.528 -10.092 -0.158 1.00 0.00 C ATOM 272 O ASP A 19 2.631 -9.649 0.546 1.00 0.00 O ATOM 273 CB ASP A 19 3.032 -10.628 -2.558 1.00 0.00 C ATOM 274 CG ASP A 19 3.212 -10.163 -3.988 1.00 0.00 C ATOM 275 OD1 ASP A 19 4.361 -10.320 -4.466 1.00 0.00 O ATOM 276 OD2 ASP A 19 2.237 -9.585 -4.514 1.00 0.00 O ATOM 0 H ASP A 19 5.280 -9.851 -2.875 1.00 0.00 H new ATOM 0 HA ASP A 19 3.148 -8.658 -1.672 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.493 -11.606 -2.423 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.971 -10.742 -2.334 1.00 0.00 H new ATOM 280 N ALA A 20 4.413 -10.988 0.288 1.00 0.00 N ATOM 281 CA ALA A 20 4.422 -11.468 1.664 1.00 0.00 C ATOM 282 C ALA A 20 4.703 -10.325 2.643 1.00 0.00 C ATOM 283 O ALA A 20 3.909 -10.088 3.554 1.00 0.00 O ATOM 284 CB ALA A 20 5.442 -12.600 1.814 1.00 0.00 C ATOM 0 H ALA A 20 5.141 -11.398 -0.297 1.00 0.00 H new ATOM 0 HA ALA A 20 3.435 -11.862 1.906 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.444 -12.954 2.845 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.175 -13.421 1.149 1.00 0.00 H new ATOM 0 HB3 ALA A 20 6.435 -12.232 1.555 1.00 0.00 H new ATOM 290 N TYR A 21 5.815 -9.601 2.439 1.00 0.00 N ATOM 291 CA TYR A 21 6.134 -8.419 3.240 1.00 0.00 C ATOM 292 C TYR A 21 4.943 -7.468 3.243 1.00 0.00 C ATOM 293 O TYR A 21 4.574 -6.913 4.269 1.00 0.00 O ATOM 294 CB TYR A 21 7.381 -7.712 2.686 1.00 0.00 C ATOM 295 CG TYR A 21 7.667 -6.349 3.297 1.00 0.00 C ATOM 296 CD1 TYR A 21 6.981 -5.209 2.832 1.00 0.00 C ATOM 297 CD2 TYR A 21 8.596 -6.217 4.345 1.00 0.00 C ATOM 298 CE1 TYR A 21 7.217 -3.951 3.411 1.00 0.00 C ATOM 299 CE2 TYR A 21 8.873 -4.949 4.886 1.00 0.00 C ATOM 300 CZ TYR A 21 8.186 -3.816 4.416 1.00 0.00 C ATOM 301 OH TYR A 21 8.469 -2.579 4.917 1.00 0.00 O ATOM 0 H TYR A 21 6.507 -9.818 1.722 1.00 0.00 H new ATOM 0 HA TYR A 21 6.346 -8.731 4.263 1.00 0.00 H new ATOM 0 HB2 TYR A 21 8.247 -8.355 2.846 1.00 0.00 H new ATOM 0 HB3 TYR A 21 7.266 -7.594 1.608 1.00 0.00 H new ATOM 0 HD1 TYR A 21 6.269 -5.303 2.025 1.00 0.00 H new ATOM 0 HD2 TYR A 21 9.097 -7.091 4.735 1.00 0.00 H new ATOM 0 HE1 TYR A 21 6.654 -3.090 3.083 1.00 0.00 H new ATOM 0 HE2 TYR A 21 9.615 -4.845 5.664 1.00 0.00 H new ATOM 0 HH TYR A 21 9.161 -2.656 5.606 1.00 0.00 H new ATOM 310 N CYS A 22 4.342 -7.253 2.077 1.00 0.00 N ATOM 311 CA CYS A 22 3.202 -6.365 1.966 1.00 0.00 C ATOM 312 C CYS A 22 2.001 -6.896 2.743 1.00 0.00 C ATOM 313 O CYS A 22 1.400 -6.147 3.494 1.00 0.00 O ATOM 314 CB CYS A 22 2.875 -6.149 0.490 1.00 0.00 C ATOM 315 SG CYS A 22 1.284 -5.374 0.150 1.00 0.00 S ATOM 0 H CYS A 22 4.629 -7.684 1.198 1.00 0.00 H new ATOM 0 HA CYS A 22 3.454 -5.403 2.413 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.660 -5.535 0.049 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.904 -7.114 -0.015 1.00 0.00 H new ATOM 319 N ASN A 23 1.649 -8.174 2.621 1.00 0.00 N ATOM 320 CA ASN A 23 0.554 -8.758 3.386 1.00 0.00 C ATOM 321 C ASN A 23 0.778 -8.553 4.882 1.00 0.00 C ATOM 322 O ASN A 23 -0.111 -8.063 5.574 1.00 0.00 O ATOM 323 CB ASN A 23 0.393 -10.235 3.028 1.00 0.00 C ATOM 324 CG ASN A 23 -0.779 -10.847 3.778 1.00 0.00 C ATOM 325 OD1 ASN A 23 -1.910 -10.790 3.306 1.00 0.00 O ATOM 326 ND2 ASN A 23 -0.529 -11.422 4.951 1.00 0.00 N ATOM 0 H ASN A 23 2.113 -8.829 1.992 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.376 -8.252 3.127 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.238 -10.339 1.954 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.308 -10.775 3.271 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.291 -11.834 5.490 1.00 0.00 H new ATOM 0 HD22 ASN A 23 0.425 -11.451 5.312 1.00 0.00 H new ATOM 332 N GLU A 24 1.979 -8.894 5.359 1.00 0.00 N ATOM 333 CA GLU A 24 2.418 -8.649 6.718 1.00 0.00 C ATOM 334 C GLU A 24 2.159 -7.192 7.120 1.00 0.00 C ATOM 335 O GLU A 24 1.401 -6.932 8.053 1.00 0.00 O ATOM 336 CB GLU A 24 3.895 -9.065 6.785 1.00 0.00 C ATOM 337 CG GLU A 24 4.604 -8.584 8.047 1.00 0.00 C ATOM 338 CD GLU A 24 5.378 -7.287 7.850 1.00 0.00 C ATOM 339 OE1 GLU A 24 6.350 -7.305 7.068 1.00 0.00 O ATOM 340 OE2 GLU A 24 4.995 -6.294 8.506 1.00 0.00 O ATOM 0 H GLU A 24 2.684 -9.360 4.788 1.00 0.00 H new ATOM 0 HA GLU A 24 1.855 -9.235 7.444 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.961 -10.152 6.732 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.416 -8.671 5.912 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.867 -8.442 8.837 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.290 -9.360 8.387 1.00 0.00 H new ATOM 345 N LEU A 25 2.764 -6.249 6.398 1.00 0.00 N ATOM 346 CA LEU A 25 2.657 -4.815 6.631 1.00 0.00 C ATOM 347 C LEU A 25 1.193 -4.423 6.795 1.00 0.00 C ATOM 348 O LEU A 25 0.809 -3.821 7.795 1.00 0.00 O ATOM 349 CB LEU A 25 3.287 -4.079 5.438 1.00 0.00 C ATOM 350 CG LEU A 25 3.141 -2.559 5.477 1.00 0.00 C ATOM 351 CD1 LEU A 25 4.162 -1.963 6.444 1.00 0.00 C ATOM 352 CD2 LEU A 25 3.355 -2.030 4.057 1.00 0.00 C ATOM 0 H LEU A 25 3.364 -6.475 5.605 1.00 0.00 H new ATOM 0 HA LEU A 25 3.183 -4.541 7.545 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.347 -4.328 5.394 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.834 -4.451 4.519 1.00 0.00 H new ATOM 0 HG LEU A 25 2.149 -2.275 5.828 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.052 -0.879 6.467 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.995 -2.366 7.443 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.169 -2.219 6.113 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.256 -0.944 4.054 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.352 -2.305 3.713 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.609 -2.464 3.391 1.00 0.00 H new ATOM 363 N CYS A 26 0.387 -4.766 5.795 1.00 0.00 N ATOM 364 CA CYS A 26 -1.029 -4.474 5.709 1.00 0.00 C ATOM 365 C CYS A 26 -1.716 -4.924 6.996 1.00 0.00 C ATOM 366 O CYS A 26 -2.343 -4.111 7.679 1.00 0.00 O ATOM 367 CB CYS A 26 -1.602 -5.160 4.459 1.00 0.00 C ATOM 368 SG CYS A 26 -1.001 -4.555 2.874 1.00 0.00 S ATOM 0 H CYS A 26 0.727 -5.282 4.984 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.205 -3.403 5.608 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.385 -6.226 4.523 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.687 -5.054 4.477 1.00 0.00 H new ATOM 372 N THR A 27 -1.563 -6.197 7.372 1.00 0.00 N ATOM 373 CA THR A 27 -2.156 -6.700 8.605 1.00 0.00 C ATOM 374 C THR A 27 -1.630 -5.949 9.835 1.00 0.00 C ATOM 375 O THR A 27 -2.377 -5.707 10.779 1.00 0.00 O ATOM 376 CB THR A 27 -1.982 -8.223 8.711 1.00 0.00 C ATOM 377 OG1 THR A 27 -0.680 -8.646 8.364 1.00 0.00 O ATOM 378 CG2 THR A 27 -2.956 -8.933 7.766 1.00 0.00 C ATOM 0 H THR A 27 -1.036 -6.891 6.841 1.00 0.00 H new ATOM 0 HA THR A 27 -3.228 -6.505 8.574 1.00 0.00 H new ATOM 0 HB THR A 27 -2.175 -8.478 9.753 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.065 -7.885 8.413 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.823 -10.012 7.850 1.00 0.00 H new ATOM 0 HG22 THR A 27 -3.979 -8.671 8.035 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.759 -8.622 6.740 1.00 0.00 H new ATOM 386 N LYS A 28 -0.357 -5.546 9.817 1.00 0.00 N ATOM 387 CA LYS A 28 0.260 -4.772 10.884 1.00 0.00 C ATOM 388 C LYS A 28 -0.291 -3.342 10.943 1.00 0.00 C ATOM 389 O LYS A 28 -0.268 -2.731 12.008 1.00 0.00 O ATOM 390 CB LYS A 28 1.793 -4.779 10.711 1.00 0.00 C ATOM 391 CG LYS A 28 2.464 -5.471 11.906 1.00 0.00 C ATOM 392 CD LYS A 28 3.948 -5.814 11.697 1.00 0.00 C ATOM 393 CE LYS A 28 4.853 -4.599 11.436 1.00 0.00 C ATOM 394 NZ LYS A 28 4.838 -4.190 10.018 1.00 0.00 N ATOM 0 H LYS A 28 0.279 -5.754 9.047 1.00 0.00 H new ATOM 0 HA LYS A 28 0.011 -5.240 11.837 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.059 -5.295 9.788 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.160 -3.756 10.622 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.373 -4.826 12.780 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.921 -6.389 12.129 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.314 -6.341 12.578 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.034 -6.502 10.856 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.527 -3.765 12.057 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.874 -4.838 11.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.776 -3.828 9.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.601 -5.009 9.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.126 -3.444 9.879 1.00 0.00 H new ATOM 404 N ASN A 29 -0.736 -2.788 9.810 1.00 0.00 N ATOM 405 CA ASN A 29 -1.201 -1.407 9.736 1.00 0.00 C ATOM 406 C ASN A 29 -2.677 -1.352 10.110 1.00 0.00 C ATOM 407 O ASN A 29 -3.081 -0.533 10.930 1.00 0.00 O ATOM 408 CB ASN A 29 -0.975 -0.822 8.334 1.00 0.00 C ATOM 409 CG ASN A 29 0.446 -0.298 8.143 1.00 0.00 C ATOM 410 OD1 ASN A 29 0.658 0.887 7.898 1.00 0.00 O ATOM 411 ND2 ASN A 29 1.444 -1.168 8.240 1.00 0.00 N ATOM 0 H ASN A 29 -0.782 -3.287 8.922 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.627 -0.803 10.439 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.180 -1.588 7.586 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.684 -0.012 8.163 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.407 -0.856 8.110 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.248 -2.148 8.444 1.00 0.00 H new ATOM 417 N GLY A 30 -3.480 -2.216 9.487 1.00 0.00 N ATOM 418 CA GLY A 30 -4.915 -2.283 9.712 1.00 0.00 C ATOM 419 C GLY A 30 -5.622 -2.716 8.436 1.00 0.00 C ATOM 420 O GLY A 30 -6.486 -2.001 7.934 1.00 0.00 O ATOM 0 H GLY A 30 -3.143 -2.895 8.805 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.133 -2.987 10.515 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -5.287 -1.310 10.031 1.00 0.00 H new ATOM 424 N ALA A 31 -5.225 -3.877 7.909 1.00 0.00 N ATOM 425 CA ALA A 31 -5.821 -4.513 6.740 1.00 0.00 C ATOM 426 C ALA A 31 -6.185 -5.957 7.078 1.00 0.00 C ATOM 427 O ALA A 31 -5.698 -6.478 8.080 1.00 0.00 O ATOM 428 CB ALA A 31 -4.765 -4.534 5.646 1.00 0.00 C ATOM 0 H ALA A 31 -4.453 -4.416 8.301 1.00 0.00 H new ATOM 0 HA ALA A 31 -6.714 -3.973 6.426 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.176 -5.004 4.753 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.463 -3.513 5.412 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -3.898 -5.100 5.988 1.00 0.00 H new ATOM 434 N LYS A 32 -6.951 -6.640 6.217 1.00 0.00 N ATOM 435 CA LYS A 32 -7.157 -8.080 6.371 1.00 0.00 C ATOM 436 C LYS A 32 -6.103 -8.899 5.618 1.00 0.00 C ATOM 437 O LYS A 32 -5.898 -10.067 5.943 1.00 0.00 O ATOM 438 CB LYS A 32 -8.605 -8.478 6.048 1.00 0.00 C ATOM 439 CG LYS A 32 -9.004 -8.418 4.567 1.00 0.00 C ATOM 440 CD LYS A 32 -8.891 -9.766 3.843 1.00 0.00 C ATOM 441 CE LYS A 32 -10.096 -10.661 4.171 1.00 0.00 C ATOM 442 NZ LYS A 32 -10.032 -11.954 3.462 1.00 0.00 N ATOM 0 H LYS A 32 -7.431 -6.223 5.419 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.008 -8.329 7.422 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.771 -9.493 6.408 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.274 -7.827 6.611 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.031 -8.059 4.491 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.373 -7.689 4.059 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.835 -9.603 2.767 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.969 -10.267 4.138 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.134 -10.838 5.246 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.016 -10.144 3.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.863 -12.528 3.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.021 -11.787 2.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.167 -12.460 3.740 1.00 0.00 H new ATOM 452 N SER A 33 -5.442 -8.321 4.606 1.00 0.00 N ATOM 453 CA SER A 33 -4.389 -8.978 3.828 1.00 0.00 C ATOM 454 C SER A 33 -3.750 -7.961 2.884 1.00 0.00 C ATOM 455 O SER A 33 -4.193 -6.812 2.841 1.00 0.00 O ATOM 456 CB SER A 33 -4.976 -10.167 3.044 1.00 0.00 C ATOM 457 OG SER A 33 -6.106 -9.755 2.296 1.00 0.00 O ATOM 0 H SER A 33 -5.629 -7.366 4.301 1.00 0.00 H new ATOM 0 HA SER A 33 -3.621 -9.364 4.499 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.220 -10.579 2.376 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.259 -10.962 3.734 1.00 0.00 H new ATOM 0 HG SER A 33 -6.468 -10.520 1.802 1.00 0.00 H new ATOM 462 N GLY A 34 -2.740 -8.372 2.112 1.00 0.00 N ATOM 463 CA GLY A 34 -2.142 -7.538 1.083 1.00 0.00 C ATOM 464 C GLY A 34 -1.504 -8.382 -0.010 1.00 0.00 C ATOM 465 O GLY A 34 -1.351 -9.590 0.137 1.00 0.00 O ATOM 0 H GLY A 34 -2.317 -9.297 2.189 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.904 -6.891 0.648 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.389 -6.888 1.530 1.00 0.00 H new ATOM 469 N SER A 35 -1.171 -7.737 -1.128 1.00 0.00 N ATOM 470 CA SER A 35 -0.281 -8.256 -2.156 1.00 0.00 C ATOM 471 C SER A 35 0.295 -7.033 -2.861 1.00 0.00 C ATOM 472 O SER A 35 -0.247 -5.940 -2.696 1.00 0.00 O ATOM 473 CB SER A 35 -0.988 -9.226 -3.112 1.00 0.00 C ATOM 474 OG SER A 35 -2.105 -8.650 -3.775 1.00 0.00 O ATOM 0 H SER A 35 -1.528 -6.807 -1.346 1.00 0.00 H new ATOM 0 HA SER A 35 0.515 -8.860 -1.721 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.273 -9.576 -3.857 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.319 -10.101 -2.552 1.00 0.00 H new ATOM 0 HG SER A 35 -2.511 -9.315 -4.370 1.00 0.00 H new ATOM 479 N CYS A 36 1.401 -7.184 -3.586 1.00 0.00 N ATOM 480 CA CYS A 36 2.202 -6.058 -4.040 1.00 0.00 C ATOM 481 C CYS A 36 2.404 -6.130 -5.551 1.00 0.00 C ATOM 482 O CYS A 36 3.501 -6.434 -6.020 1.00 0.00 O ATOM 483 CB CYS A 36 3.517 -6.057 -3.269 1.00 0.00 C ATOM 484 SG CYS A 36 4.550 -4.614 -3.572 1.00 0.00 S ATOM 0 H CYS A 36 1.764 -8.093 -3.874 1.00 0.00 H new ATOM 0 HA CYS A 36 1.692 -5.115 -3.842 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.300 -6.117 -2.203 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.079 -6.954 -3.531 1.00 0.00 H new ATOM 488 N PRO A 37 1.343 -5.882 -6.335 1.00 0.00 N ATOM 489 CA PRO A 37 1.406 -6.009 -7.775 1.00 0.00 C ATOM 490 C PRO A 37 2.423 -5.024 -8.352 1.00 0.00 C ATOM 491 O PRO A 37 2.439 -3.852 -7.973 1.00 0.00 O ATOM 492 CB PRO A 37 -0.014 -5.736 -8.285 1.00 0.00 C ATOM 493 CG PRO A 37 -0.627 -4.875 -7.182 1.00 0.00 C ATOM 494 CD PRO A 37 0.021 -5.440 -5.919 1.00 0.00 C ATOM 0 HA PRO A 37 1.737 -7.000 -8.085 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -0.004 -5.215 -9.242 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.573 -6.660 -8.431 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.397 -3.818 -7.318 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.713 -4.964 -7.155 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.087 -4.683 -5.137 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.562 -6.267 -5.514 1.00 0.00 H new ATOM 499 N TYR A 38 3.251 -5.530 -9.274 1.00 0.00 N ATOM 500 CA TYR A 38 4.134 -4.760 -10.139 1.00 0.00 C ATOM 501 C TYR A 38 3.307 -4.120 -11.248 1.00 0.00 C ATOM 502 O TYR A 38 3.362 -2.910 -11.469 1.00 0.00 O ATOM 503 CB TYR A 38 5.221 -5.670 -10.723 1.00 0.00 C ATOM 504 CG TYR A 38 6.275 -6.080 -9.713 1.00 0.00 C ATOM 505 CD1 TYR A 38 6.039 -7.157 -8.839 1.00 0.00 C ATOM 506 CD2 TYR A 38 7.466 -5.338 -9.603 1.00 0.00 C ATOM 507 CE1 TYR A 38 6.991 -7.491 -7.859 1.00 0.00 C ATOM 508 CE2 TYR A 38 8.424 -5.682 -8.635 1.00 0.00 C ATOM 509 CZ TYR A 38 8.184 -6.753 -7.759 1.00 0.00 C ATOM 510 OH TYR A 38 9.098 -7.055 -6.795 1.00 0.00 O ATOM 0 H TYR A 38 3.322 -6.534 -9.440 1.00 0.00 H new ATOM 0 HA TYR A 38 4.626 -3.975 -9.564 1.00 0.00 H new ATOM 0 HB2 TYR A 38 4.753 -6.566 -11.131 1.00 0.00 H new ATOM 0 HB3 TYR A 38 5.706 -5.157 -11.554 1.00 0.00 H new ATOM 0 HD1 TYR A 38 5.126 -7.728 -8.921 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.644 -4.503 -10.264 1.00 0.00 H new ATOM 0 HE1 TYR A 38 6.806 -8.313 -7.184 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.345 -5.123 -8.564 1.00 0.00 H new ATOM 0 HH TYR A 38 9.095 -6.354 -6.111 1.00 0.00 H new ATOM 519 N LEU A 39 2.519 -4.944 -11.940 1.00 0.00 N ATOM 520 CA LEU A 39 1.623 -4.512 -13.002 1.00 0.00 C ATOM 521 C LEU A 39 0.314 -4.010 -12.384 1.00 0.00 C ATOM 522 O LEU A 39 -0.768 -4.429 -12.784 1.00 0.00 O ATOM 523 CB LEU A 39 1.388 -5.683 -13.971 1.00 0.00 C ATOM 524 CG LEU A 39 2.685 -6.310 -14.518 1.00 0.00 C ATOM 525 CD1 LEU A 39 2.324 -7.483 -15.436 1.00 0.00 C ATOM 526 CD2 LEU A 39 3.528 -5.294 -15.298 1.00 0.00 C ATOM 0 H LEU A 39 2.489 -5.949 -11.771 1.00 0.00 H new ATOM 0 HA LEU A 39 2.063 -3.691 -13.568 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.810 -6.454 -13.461 1.00 0.00 H new ATOM 0 HB3 LEU A 39 0.784 -5.334 -14.808 1.00 0.00 H new ATOM 0 HG LEU A 39 3.279 -6.652 -13.671 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.236 -7.933 -15.828 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.766 -8.229 -14.871 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.713 -7.123 -16.264 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.433 -5.778 -15.666 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.951 -4.914 -16.141 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.800 -4.467 -14.642 1.00 0.00 H new ATOM 537 N GLY A 40 0.420 -3.131 -11.385 1.00 0.00 N ATOM 538 CA GLY A 40 -0.727 -2.539 -10.719 1.00 0.00 C ATOM 539 C GLY A 40 -1.104 -1.220 -11.391 1.00 0.00 C ATOM 540 O GLY A 40 -0.376 -0.727 -12.253 1.00 0.00 O ATOM 0 H GLY A 40 1.316 -2.811 -11.017 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.572 -3.227 -10.753 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.498 -2.367 -9.667 1.00 0.00 H new ATOM 544 N GLU A 41 -2.242 -0.641 -10.999 1.00 0.00 N ATOM 545 CA GLU A 41 -2.727 0.612 -11.563 1.00 0.00 C ATOM 546 C GLU A 41 -1.683 1.717 -11.348 1.00 0.00 C ATOM 547 O GLU A 41 -1.160 2.277 -12.308 1.00 0.00 O ATOM 548 CB GLU A 41 -4.116 0.919 -10.980 1.00 0.00 C ATOM 549 CG GLU A 41 -4.831 2.075 -11.694 1.00 0.00 C ATOM 550 CD GLU A 41 -4.607 3.402 -10.989 1.00 0.00 C ATOM 551 OE1 GLU A 41 -3.519 3.983 -11.188 1.00 0.00 O ATOM 552 OE2 GLU A 41 -5.494 3.785 -10.200 1.00 0.00 O ATOM 0 H GLU A 41 -2.851 -1.032 -10.280 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.857 0.541 -12.643 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -4.735 0.024 -11.043 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -4.013 1.162 -9.922 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.472 2.145 -12.721 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.900 1.866 -11.743 1.00 0.00 H new ATOM 557 N HIS A 42 -1.252 1.921 -10.098 1.00 0.00 N ATOM 558 CA HIS A 42 -0.154 2.830 -9.777 1.00 0.00 C ATOM 559 C HIS A 42 1.197 2.132 -9.999 1.00 0.00 C ATOM 560 O HIS A 42 2.161 2.411 -9.286 1.00 0.00 O ATOM 561 CB HIS A 42 -0.258 3.308 -8.320 1.00 0.00 C ATOM 562 CG HIS A 42 -1.564 3.937 -7.900 1.00 0.00 C ATOM 563 ND1 HIS A 42 -2.617 4.310 -8.703 1.00 0.00 N ATOM 564 CD2 HIS A 42 -1.915 4.228 -6.610 1.00 0.00 C ATOM 565 CE1 HIS A 42 -3.585 4.796 -7.907 1.00 0.00 C ATOM 566 NE2 HIS A 42 -3.204 4.766 -6.620 1.00 0.00 N ATOM 0 H HIS A 42 -1.656 1.459 -9.283 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.222 3.695 -10.437 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -0.067 2.455 -7.669 1.00 0.00 H new ATOM 0 HB3 HIS A 42 0.539 4.030 -8.142 1.00 0.00 H new ATOM 0 HD1 HIS A 42 -2.656 4.232 -9.719 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -1.302 4.069 -5.735 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -4.540 5.161 -8.256 1.00 0.00 H new ATOM 573 N LYS A 43 1.281 1.202 -10.953 1.00 0.00 N ATOM 574 CA LYS A 43 2.415 0.312 -11.120 1.00 0.00 C ATOM 575 C LYS A 43 2.750 -0.388 -9.791 1.00 0.00 C ATOM 576 O LYS A 43 1.837 -0.856 -9.102 1.00 0.00 O ATOM 577 CB LYS A 43 3.573 1.061 -11.807 1.00 0.00 C ATOM 578 CG LYS A 43 4.422 0.099 -12.650 1.00 0.00 C ATOM 579 CD LYS A 43 5.613 0.843 -13.270 1.00 0.00 C ATOM 580 CE LYS A 43 6.305 0.020 -14.368 1.00 0.00 C ATOM 581 NZ LYS A 43 6.782 -1.291 -13.884 1.00 0.00 N ATOM 0 H LYS A 43 0.544 1.049 -11.641 1.00 0.00 H new ATOM 0 HA LYS A 43 2.176 -0.508 -11.798 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.174 1.852 -12.442 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.199 1.541 -11.054 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.781 -0.721 -12.028 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.810 -0.342 -13.437 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.270 1.789 -13.689 1.00 0.00 H new ATOM 0 HD3 LYS A 43 6.335 1.084 -12.490 1.00 0.00 H new ATOM 0 HE2 LYS A 43 5.610 -0.133 -15.194 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.149 0.586 -14.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 7.314 -1.768 -14.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.401 -1.153 -13.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 5.968 -1.877 -13.611 1.00 0.00 H new ATOM 591 N PHE A 44 4.042 -0.487 -9.455 1.00 0.00 N ATOM 592 CA PHE A 44 4.536 -1.329 -8.378 1.00 0.00 C ATOM 593 C PHE A 44 4.265 -0.706 -7.017 1.00 0.00 C ATOM 594 O PHE A 44 4.904 0.289 -6.677 1.00 0.00 O ATOM 595 CB PHE A 44 6.033 -1.620 -8.565 1.00 0.00 C ATOM 596 CG PHE A 44 6.675 -2.503 -7.502 1.00 0.00 C ATOM 597 CD1 PHE A 44 6.024 -3.659 -7.023 1.00 0.00 C ATOM 598 CD2 PHE A 44 7.960 -2.187 -7.018 1.00 0.00 C ATOM 599 CE1 PHE A 44 6.657 -4.487 -6.083 1.00 0.00 C ATOM 600 CE2 PHE A 44 8.566 -2.988 -6.035 1.00 0.00 C ATOM 601 CZ PHE A 44 7.912 -4.137 -5.563 1.00 0.00 C ATOM 0 H PHE A 44 4.779 0.027 -9.937 1.00 0.00 H new ATOM 0 HA PHE A 44 3.996 -2.275 -8.416 1.00 0.00 H new ATOM 0 HB2 PHE A 44 6.173 -2.094 -9.537 1.00 0.00 H new ATOM 0 HB3 PHE A 44 6.568 -0.671 -8.593 1.00 0.00 H new ATOM 0 HD1 PHE A 44 5.036 -3.908 -7.381 1.00 0.00 H new ATOM 0 HD2 PHE A 44 8.482 -1.324 -7.405 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.176 -5.398 -5.759 1.00 0.00 H new ATOM 0 HE2 PHE A 44 9.536 -2.719 -5.642 1.00 0.00 H new ATOM 0 HZ PHE A 44 8.373 -4.749 -4.802 1.00 0.00 H new ATOM 610 N ALA A 45 3.364 -1.300 -6.226 1.00 0.00 N ATOM 611 CA ALA A 45 3.153 -0.860 -4.850 1.00 0.00 C ATOM 612 C ALA A 45 2.318 -1.873 -4.067 1.00 0.00 C ATOM 613 O ALA A 45 1.731 -2.784 -4.647 1.00 0.00 O ATOM 614 CB ALA A 45 2.538 0.550 -4.815 1.00 0.00 C ATOM 0 H ALA A 45 2.775 -2.081 -6.516 1.00 0.00 H new ATOM 0 HA ALA A 45 4.123 -0.802 -4.357 1.00 0.00 H new ATOM 0 HB1 ALA A 45 2.390 0.857 -3.780 1.00 0.00 H new ATOM 0 HB2 ALA A 45 3.210 1.252 -5.309 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.578 0.541 -5.332 1.00 0.00 H new ATOM 620 N CYS A 46 2.292 -1.718 -2.739 1.00 0.00 N ATOM 621 CA CYS A 46 1.645 -2.634 -1.806 1.00 0.00 C ATOM 622 C CYS A 46 0.143 -2.354 -1.709 1.00 0.00 C ATOM 623 O CYS A 46 -0.272 -1.397 -1.055 1.00 0.00 O ATOM 624 CB CYS A 46 2.326 -2.534 -0.439 1.00 0.00 C ATOM 625 SG CYS A 46 1.480 -3.438 0.877 1.00 0.00 S ATOM 0 H CYS A 46 2.736 -0.926 -2.274 1.00 0.00 H new ATOM 0 HA CYS A 46 1.753 -3.654 -2.175 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.346 -2.909 -0.525 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.396 -1.484 -0.156 1.00 0.00 H new ATOM 629 N TYR A 47 -0.664 -3.186 -2.380 1.00 0.00 N ATOM 630 CA TYR A 47 -2.114 -3.084 -2.413 1.00 0.00 C ATOM 631 C TYR A 47 -2.709 -3.895 -1.260 1.00 0.00 C ATOM 632 O TYR A 47 -2.829 -5.125 -1.346 1.00 0.00 O ATOM 633 CB TYR A 47 -2.647 -3.523 -3.784 1.00 0.00 C ATOM 634 CG TYR A 47 -4.088 -3.113 -4.037 1.00 0.00 C ATOM 635 CD1 TYR A 47 -4.385 -1.775 -4.357 1.00 0.00 C ATOM 636 CD2 TYR A 47 -5.130 -4.055 -3.976 1.00 0.00 C ATOM 637 CE1 TYR A 47 -5.711 -1.380 -4.602 1.00 0.00 C ATOM 638 CE2 TYR A 47 -6.454 -3.666 -4.245 1.00 0.00 C ATOM 639 CZ TYR A 47 -6.749 -2.323 -4.525 1.00 0.00 C ATOM 640 OH TYR A 47 -8.041 -1.936 -4.708 1.00 0.00 O ATOM 0 H TYR A 47 -0.308 -3.969 -2.928 1.00 0.00 H new ATOM 0 HA TYR A 47 -2.420 -2.047 -2.276 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.015 -3.097 -4.563 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.567 -4.607 -3.865 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.589 -1.047 -4.415 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -4.912 -5.082 -3.721 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.932 -0.352 -4.849 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -7.245 -4.402 -4.236 1.00 0.00 H new ATOM 0 HH TYR A 47 -8.274 -1.251 -4.047 1.00 0.00 H new ATOM 649 N CYS A 48 -3.069 -3.200 -0.182 1.00 0.00 N ATOM 650 CA CYS A 48 -3.693 -3.762 1.005 1.00 0.00 C ATOM 651 C CYS A 48 -5.196 -3.882 0.794 1.00 0.00 C ATOM 652 O CYS A 48 -5.775 -3.110 0.031 1.00 0.00 O ATOM 653 CB CYS A 48 -3.440 -2.873 2.221 1.00 0.00 C ATOM 654 SG CYS A 48 -1.732 -2.633 2.737 1.00 0.00 S ATOM 0 H CYS A 48 -2.927 -2.192 -0.113 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.259 -4.746 1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.870 -1.893 2.016 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.990 -3.292 3.064 1.00 0.00 H new ATOM 658 N LYS A 49 -5.815 -4.861 1.460 1.00 0.00 N ATOM 659 CA LYS A 49 -7.239 -5.143 1.373 1.00 0.00 C ATOM 660 C LYS A 49 -7.878 -4.867 2.732 1.00 0.00 C ATOM 661 O LYS A 49 -7.315 -5.271 3.753 1.00 0.00 O ATOM 662 CB LYS A 49 -7.500 -6.606 0.974 1.00 0.00 C ATOM 663 CG LYS A 49 -7.161 -6.976 -0.479 1.00 0.00 C ATOM 664 CD LYS A 49 -5.655 -6.995 -0.738 1.00 0.00 C ATOM 665 CE LYS A 49 -5.299 -7.552 -2.117 1.00 0.00 C ATOM 666 NZ LYS A 49 -3.852 -7.395 -2.357 1.00 0.00 N ATOM 0 H LYS A 49 -5.320 -5.493 2.090 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.674 -4.503 0.605 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -6.924 -7.251 1.637 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -8.553 -6.828 1.149 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -7.579 -7.956 -0.709 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -7.634 -6.262 -1.153 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -5.262 -5.982 -0.648 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -5.166 -7.596 0.029 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.576 -8.605 -2.177 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -5.864 -7.029 -2.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -3.607 -7.805 -3.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -3.607 -6.384 -2.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -3.321 -7.885 -1.609 1.00 0.00 H new ATOM 676 N ASP A 50 -9.054 -4.238 2.740 1.00 0.00 N ATOM 677 CA ASP A 50 -9.848 -3.945 3.934 1.00 0.00 C ATOM 678 C ASP A 50 -9.202 -2.842 4.783 1.00 0.00 C ATOM 679 O ASP A 50 -8.975 -2.998 5.981 1.00 0.00 O ATOM 680 CB ASP A 50 -10.091 -5.239 4.723 1.00 0.00 C ATOM 681 CG ASP A 50 -11.339 -5.221 5.590 1.00 0.00 C ATOM 682 OD1 ASP A 50 -11.881 -4.121 5.819 1.00 0.00 O ATOM 683 OD2 ASP A 50 -11.732 -6.337 5.993 1.00 0.00 O ATOM 0 H ASP A 50 -9.496 -3.906 1.883 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.819 -3.554 3.631 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -10.163 -6.070 4.021 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -9.226 -5.431 5.357 1.00 0.00 H new ATOM 687 N LEU A 51 -8.876 -1.720 4.139 1.00 0.00 N ATOM 688 CA LEU A 51 -8.350 -0.518 4.779 1.00 0.00 C ATOM 689 C LEU A 51 -9.519 0.405 5.145 1.00 0.00 C ATOM 690 O LEU A 51 -10.432 0.556 4.333 1.00 0.00 O ATOM 691 CB LEU A 51 -7.383 0.196 3.815 1.00 0.00 C ATOM 692 CG LEU A 51 -5.898 0.026 4.167 1.00 0.00 C ATOM 693 CD1 LEU A 51 -5.526 -1.451 4.304 1.00 0.00 C ATOM 694 CD2 LEU A 51 -5.036 0.668 3.073 1.00 0.00 C ATOM 0 H LEU A 51 -8.974 -1.622 3.128 1.00 0.00 H new ATOM 0 HA LEU A 51 -7.806 -0.784 5.686 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -7.550 -0.181 2.806 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.622 1.259 3.802 1.00 0.00 H new ATOM 0 HG LEU A 51 -5.717 0.516 5.124 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.469 -1.538 4.553 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -6.124 -1.905 5.094 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -5.720 -1.964 3.362 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.982 0.547 3.323 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.240 0.184 2.118 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.272 1.730 3.000 1.00 0.00 H new ATOM 705 N PRO A 52 -9.497 1.057 6.321 1.00 0.00 N ATOM 706 CA PRO A 52 -10.496 2.046 6.699 1.00 0.00 C ATOM 707 C PRO A 52 -10.304 3.307 5.850 1.00 0.00 C ATOM 708 O PRO A 52 -9.189 3.813 5.731 1.00 0.00 O ATOM 709 CB PRO A 52 -10.260 2.312 8.187 1.00 0.00 C ATOM 710 CG PRO A 52 -8.762 2.056 8.357 1.00 0.00 C ATOM 711 CD PRO A 52 -8.481 0.933 7.357 1.00 0.00 C ATOM 0 HA PRO A 52 -11.519 1.710 6.531 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -10.527 3.333 8.460 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.855 1.648 8.814 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -8.174 2.947 8.137 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -8.518 1.757 9.376 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -7.480 1.027 6.936 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -8.533 -0.043 7.840 1.00 0.00 H new ATOM 716 N ASP A 53 -11.383 3.812 5.243 1.00 0.00 N ATOM 717 CA ASP A 53 -11.294 4.753 4.131 1.00 0.00 C ATOM 718 C ASP A 53 -10.537 6.054 4.451 1.00 0.00 C ATOM 719 O ASP A 53 -9.908 6.654 3.578 1.00 0.00 O ATOM 720 CB ASP A 53 -12.680 4.992 3.524 1.00 0.00 C ATOM 721 CG ASP A 53 -12.531 5.598 2.139 1.00 0.00 C ATOM 722 OD1 ASP A 53 -12.144 4.844 1.213 1.00 0.00 O ATOM 723 OD2 ASP A 53 -12.636 6.833 2.026 1.00 0.00 O ATOM 0 H ASP A 53 -12.339 3.578 5.511 1.00 0.00 H new ATOM 0 HA ASP A 53 -10.668 4.282 3.373 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -13.229 4.052 3.464 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -13.258 5.659 4.164 1.00 0.00 H new ATOM 727 N ASN A 54 -10.544 6.461 5.721 1.00 0.00 N ATOM 728 CA ASN A 54 -9.803 7.621 6.206 1.00 0.00 C ATOM 729 C ASN A 54 -8.305 7.573 5.869 1.00 0.00 C ATOM 730 O ASN A 54 -7.683 8.618 5.692 1.00 0.00 O ATOM 731 CB ASN A 54 -9.992 7.740 7.722 1.00 0.00 C ATOM 732 CG ASN A 54 -9.278 8.962 8.279 1.00 0.00 C ATOM 733 OD1 ASN A 54 -9.660 10.093 8.003 1.00 0.00 O ATOM 734 ND2 ASN A 54 -8.254 8.751 9.097 1.00 0.00 N ATOM 0 H ASN A 54 -11.074 5.985 6.451 1.00 0.00 H new ATOM 0 HA ASN A 54 -10.205 8.496 5.695 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -11.055 7.802 7.953 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -9.612 6.842 8.209 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -7.763 9.542 9.514 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -7.958 7.798 9.309 1.00 0.00 H new ATOM 740 N VAL A 55 -7.696 6.382 5.832 1.00 0.00 N ATOM 741 CA VAL A 55 -6.250 6.255 5.651 1.00 0.00 C ATOM 742 C VAL A 55 -5.820 6.847 4.294 1.00 0.00 C ATOM 743 O VAL A 55 -6.556 6.708 3.316 1.00 0.00 O ATOM 744 CB VAL A 55 -5.858 4.771 5.812 1.00 0.00 C ATOM 745 CG1 VAL A 55 -6.220 3.928 4.585 1.00 0.00 C ATOM 746 CG2 VAL A 55 -4.369 4.565 6.114 1.00 0.00 C ATOM 0 H VAL A 55 -8.186 5.492 5.925 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.719 6.827 6.411 1.00 0.00 H new ATOM 0 HB VAL A 55 -6.441 4.435 6.670 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.922 2.893 4.754 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -7.296 3.973 4.417 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -5.700 4.317 3.710 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.162 3.500 6.215 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.772 4.975 5.299 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.112 5.074 7.043 1.00 0.00 H new ATOM 756 N PRO A 56 -4.652 7.501 4.177 1.00 0.00 N ATOM 757 CA PRO A 56 -4.163 7.959 2.886 1.00 0.00 C ATOM 758 C PRO A 56 -3.830 6.770 1.977 1.00 0.00 C ATOM 759 O PRO A 56 -3.121 5.850 2.384 1.00 0.00 O ATOM 760 CB PRO A 56 -2.924 8.808 3.190 1.00 0.00 C ATOM 761 CG PRO A 56 -2.433 8.254 4.528 1.00 0.00 C ATOM 762 CD PRO A 56 -3.735 7.886 5.239 1.00 0.00 C ATOM 0 HA PRO A 56 -4.912 8.542 2.350 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.167 8.707 2.412 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -3.170 9.867 3.260 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -1.786 7.387 4.394 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.862 8.995 5.088 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -3.582 7.068 5.943 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -4.124 8.729 5.809 1.00 0.00 H new ATOM 767 N ILE A 57 -4.320 6.805 0.734 1.00 0.00 N ATOM 768 CA ILE A 57 -3.842 5.936 -0.336 1.00 0.00 C ATOM 769 C ILE A 57 -2.566 6.557 -0.911 1.00 0.00 C ATOM 770 O ILE A 57 -2.378 7.769 -0.815 1.00 0.00 O ATOM 771 CB ILE A 57 -4.923 5.751 -1.420 1.00 0.00 C ATOM 772 CG1 ILE A 57 -5.150 7.015 -2.273 1.00 0.00 C ATOM 773 CG2 ILE A 57 -6.232 5.297 -0.764 1.00 0.00 C ATOM 774 CD1 ILE A 57 -6.231 6.814 -3.340 1.00 0.00 C ATOM 0 H ILE A 57 -5.063 7.441 0.444 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.622 4.942 0.053 1.00 0.00 H new ATOM 0 HB ILE A 57 -4.566 4.985 -2.108 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -5.435 7.842 -1.623 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -4.214 7.297 -2.756 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -6.996 5.166 -1.530 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -6.071 4.351 -0.247 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -6.561 6.050 -0.048 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.352 7.733 -3.913 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -5.936 6.006 -4.009 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -7.175 6.560 -2.858 1.00 0.00 H new ATOM 785 N ARG A 58 -1.714 5.752 -1.546 1.00 0.00 N ATOM 786 CA ARG A 58 -0.590 6.243 -2.329 1.00 0.00 C ATOM 787 C ARG A 58 -1.142 6.976 -3.552 1.00 0.00 C ATOM 788 O ARG A 58 -1.308 6.350 -4.593 1.00 0.00 O ATOM 789 CB ARG A 58 0.290 5.040 -2.738 1.00 0.00 C ATOM 790 CG ARG A 58 1.439 5.341 -3.720 1.00 0.00 C ATOM 791 CD ARG A 58 2.391 6.394 -3.156 1.00 0.00 C ATOM 792 NE ARG A 58 3.536 6.667 -4.046 1.00 0.00 N ATOM 793 CZ ARG A 58 3.864 7.875 -4.539 1.00 0.00 C ATOM 794 NH1 ARG A 58 3.003 8.889 -4.501 1.00 0.00 N ATOM 795 NH2 ARG A 58 5.061 8.092 -5.087 1.00 0.00 N ATOM 0 H ARG A 58 -1.789 4.735 -1.529 1.00 0.00 H new ATOM 0 HA ARG A 58 0.025 6.937 -1.755 1.00 0.00 H new ATOM 0 HB2 ARG A 58 0.717 4.605 -1.834 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -0.353 4.281 -3.185 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.990 4.424 -3.930 1.00 0.00 H new ATOM 0 HG3 ARG A 58 1.028 5.690 -4.668 1.00 0.00 H new ATOM 0 HD2 ARG A 58 1.841 7.320 -2.985 1.00 0.00 H new ATOM 0 HD3 ARG A 58 2.762 6.060 -2.187 1.00 0.00 H new ATOM 0 HE ARG A 58 4.126 5.877 -4.308 1.00 0.00 H new ATOM 0 HH11 ARG A 58 2.077 8.757 -4.093 1.00 0.00 H new ATOM 0 HH12 ARG A 58 3.269 9.798 -4.880 1.00 0.00 H new ATOM 0 HH21 ARG A 58 5.744 7.336 -5.137 1.00 0.00 H new ATOM 0 HH22 ARG A 58 5.293 9.014 -5.456 1.00 0.00 H new ATOM 806 N VAL A 59 -1.421 8.285 -3.482 1.00 0.00 N ATOM 807 CA VAL A 59 -1.866 8.956 -4.704 1.00 0.00 C ATOM 808 C VAL A 59 -0.684 8.952 -5.689 1.00 0.00 C ATOM 809 O VAL A 59 0.458 9.125 -5.245 1.00 0.00 O ATOM 810 CB VAL A 59 -2.524 10.332 -4.468 1.00 0.00 C ATOM 811 CG1 VAL A 59 -3.756 10.187 -3.568 1.00 0.00 C ATOM 812 CG2 VAL A 59 -1.617 11.420 -3.890 1.00 0.00 C ATOM 0 H VAL A 59 -1.352 8.868 -2.648 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.694 8.404 -5.150 1.00 0.00 H new ATOM 0 HB VAL A 59 -2.789 10.671 -5.469 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.209 11.166 -3.411 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -4.479 9.525 -4.045 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.458 9.767 -2.608 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.187 12.341 -3.767 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.235 11.098 -2.921 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -0.783 11.597 -4.569 1.00 0.00 H new ATOM 822 N PRO A 60 -0.904 8.662 -6.983 1.00 0.00 N ATOM 823 CA PRO A 60 0.159 8.260 -7.894 1.00 0.00 C ATOM 824 C PRO A 60 1.022 9.441 -8.350 1.00 0.00 C ATOM 825 O PRO A 60 0.895 9.922 -9.472 1.00 0.00 O ATOM 826 CB PRO A 60 -0.551 7.555 -9.058 1.00 0.00 C ATOM 827 CG PRO A 60 -1.924 8.225 -9.085 1.00 0.00 C ATOM 828 CD PRO A 60 -2.204 8.439 -7.599 1.00 0.00 C ATOM 0 HA PRO A 60 0.871 7.595 -7.406 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -0.017 7.693 -9.998 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -0.630 6.481 -8.890 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -1.908 9.165 -9.636 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -2.677 7.593 -9.555 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -2.863 9.293 -7.443 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -2.700 7.571 -7.165 1.00 0.00 H new ATOM 833 N GLY A 61 1.949 9.881 -7.495 1.00 0.00 N ATOM 834 CA GLY A 61 3.005 10.798 -7.900 1.00 0.00 C ATOM 835 C GLY A 61 3.829 11.259 -6.700 1.00 0.00 C ATOM 836 O GLY A 61 4.668 10.509 -6.196 1.00 0.00 O ATOM 0 H GLY A 61 1.985 9.612 -6.512 1.00 0.00 H new ATOM 0 HA2 GLY A 61 3.656 10.309 -8.625 1.00 0.00 H new ATOM 0 HA3 GLY A 61 2.567 11.663 -8.397 1.00 0.00 H new ATOM 840 N LYS A 62 3.563 12.484 -6.237 1.00 0.00 N ATOM 841 CA LYS A 62 4.247 13.154 -5.132 1.00 0.00 C ATOM 842 C LYS A 62 4.394 12.214 -3.928 1.00 0.00 C ATOM 843 O LYS A 62 3.522 11.382 -3.696 1.00 0.00 O ATOM 844 CB LYS A 62 3.415 14.393 -4.753 1.00 0.00 C ATOM 845 CG LYS A 62 4.181 15.474 -3.977 1.00 0.00 C ATOM 846 CD LYS A 62 3.170 16.517 -3.466 1.00 0.00 C ATOM 847 CE LYS A 62 3.775 17.889 -3.130 1.00 0.00 C ATOM 848 NZ LYS A 62 4.905 17.813 -2.185 1.00 0.00 N ATOM 0 H LYS A 62 2.828 13.062 -6.644 1.00 0.00 H new ATOM 0 HA LYS A 62 5.252 13.447 -5.435 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.014 14.836 -5.665 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.563 14.071 -4.154 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.722 15.029 -3.141 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.922 15.948 -4.620 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.395 16.652 -4.221 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.681 16.123 -2.575 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.112 18.365 -4.051 1.00 0.00 H new ATOM 0 HE3 LYS A 62 2.999 18.527 -2.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.038 18.738 -1.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.704 17.094 -1.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 5.771 17.553 -2.699 1.00 0.00 H new ATOM 858 N CYS A 63 5.476 12.337 -3.159 1.00 0.00 N ATOM 859 CA CYS A 63 5.674 11.669 -1.875 1.00 0.00 C ATOM 860 C CYS A 63 6.905 12.336 -1.263 1.00 0.00 C ATOM 861 O CYS A 63 7.761 12.797 -2.016 1.00 0.00 O ATOM 862 CB CYS A 63 5.898 10.151 -2.054 1.00 0.00 C ATOM 863 SG CYS A 63 7.358 9.405 -1.255 1.00 0.00 S ATOM 0 H CYS A 63 6.266 12.926 -3.423 1.00 0.00 H new ATOM 0 HA CYS A 63 4.797 11.765 -1.235 1.00 0.00 H new ATOM 0 HB2 CYS A 63 5.013 9.636 -1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 63 5.960 9.946 -3.123 1.00 0.00 H new ATOM 867 N HIS A 64 6.989 12.442 0.065 1.00 0.00 N ATOM 868 CA HIS A 64 8.192 12.922 0.738 1.00 0.00 C ATOM 869 C HIS A 64 8.162 12.513 2.203 1.00 0.00 C ATOM 870 O HIS A 64 7.107 12.596 2.825 1.00 0.00 O ATOM 871 CB HIS A 64 8.323 14.444 0.597 1.00 0.00 C ATOM 872 CG HIS A 64 7.003 15.170 0.613 1.00 0.00 C ATOM 873 ND1 HIS A 64 6.205 15.419 1.706 1.00 0.00 N ATOM 874 CD2 HIS A 64 6.311 15.556 -0.499 1.00 0.00 C ATOM 875 CE1 HIS A 64 5.074 15.992 1.253 1.00 0.00 C ATOM 876 NE2 HIS A 64 5.092 16.108 -0.090 1.00 0.00 N ATOM 0 H HIS A 64 6.228 12.198 0.699 1.00 0.00 H new ATOM 0 HA HIS A 64 9.064 12.469 0.267 1.00 0.00 H new ATOM 0 HB2 HIS A 64 8.946 14.823 1.408 1.00 0.00 H new ATOM 0 HB3 HIS A 64 8.841 14.670 -0.335 1.00 0.00 H new ATOM 0 HD1 HIS A 64 6.429 15.209 2.679 1.00 0.00 H new ATOM 0 HD2 HIS A 64 6.647 15.453 -1.520 1.00 0.00 H new ATOM 0 HE1 HIS A 64 4.259 16.316 1.883 1.00 0.00 H new TER 883 HIS A 64